REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1qjd_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADNLAEFHVQ NQECDSCHTP DGELSNDSLT YENTQCVSCH GTLAEVAETT DATA SEQUENCE KHEHYNAHAS HFPGEVACTS CHSAHEKSMV YCDSCHSFDF NMPYAKKWLR DATA SEQUENCE DEPTIAELAK DKSERQAALA SAPHDTVDVV VVGSGGAGFS AAISATDSGA DATA SEQUENCE KVILIEKEPV IGGNAKLAAG GMNAAWTDQQ KAKKITDSPE LMFEDTMKGG DATA SEQUENCE QNINDPALVK VLSSHSKDSV DWMTAMGADL TDVGMMGGAS VNRAHRPTGG DATA SEQUENCE AGVGAHVVQV LYDNAVKRNI DLRMNTRGIE VLKDDKGTVK GILVKGMYKG DATA SEQUENCE YYWVKADAVI LATGGFAKNN ERVAKLDPSL KGFISTNQPG AVGDGLDVAE DATA SEQUENCE NAGGALKDMQ YIQAHPTLSV KGGVMVTEAV RGNGAILVNR EGKRFVNEIT DATA SEQUENCE TRDKASAAIL AQTGKSAYLI FDDSVRKSLS KIDKYIGLGV APTADSLVKL DATA SEQUENCE GKMEGIDGKA LTETVARYNS LVSSGKDTDF ERPNLPRALN EGNYYAIEVT DATA SEQUENCE PGVHHTMGGV MIDTKAEVMN AKKQVIPGLY GAGEVTGGVH GANRLGGNAI DATA SEQUENCE SDIITFGRLA GEEAAKYS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.750 177.584 0.277 0.000 1.274 1 A CA 0.000 52.178 52.037 0.235 0.000 0.836 1 A CB 0.000 19.137 19.000 0.228 0.000 0.831 2 D N 0.032 120.522 120.400 0.149 0.000 2.349 2 D HA 0.126 4.765 4.640 -0.000 0.000 0.214 2 D C -0.042 176.291 176.300 0.054 0.000 1.063 2 D CA 1.181 55.274 54.000 0.156 0.000 0.847 2 D CB 0.234 41.097 40.800 0.106 0.000 0.933 2 D HN 0.648 nan 8.370 nan 0.000 0.513 3 N N -1.357 117.196 118.700 -0.246 0.000 2.823 3 N HA 0.066 4.805 4.740 -0.000 0.000 0.251 3 N C 0.064 175.058 175.510 -0.859 0.000 1.392 3 N CA -0.721 52.014 53.050 -0.524 0.000 0.864 3 N CB 0.916 39.312 38.487 -0.152 0.000 1.481 3 N HN -0.278 nan 8.380 nan 0.000 0.508 4 L N -0.199 120.586 121.223 -0.730 0.000 2.046 4 L HA -0.076 4.263 4.340 -0.000 0.000 0.208 4 L C 2.129 179.010 176.870 0.019 0.000 1.077 4 L CA 2.254 56.886 54.840 -0.347 0.000 0.747 4 L CB -0.747 41.292 42.059 -0.034 0.000 0.896 4 L HN 0.898 nan 8.230 nan 0.000 0.432 5 A N -0.386 122.352 122.820 -0.136 0.000 1.877 5 A HA -0.290 4.030 4.320 -0.000 0.000 0.216 5 A C 2.177 179.789 177.584 0.047 0.000 1.186 5 A CA 1.863 53.838 52.037 -0.104 0.000 0.620 5 A CB -0.627 18.085 19.000 -0.480 0.000 0.822 5 A HN 0.551 nan 8.150 nan 0.000 0.443 6 E N -1.266 118.939 120.200 0.009 0.000 2.085 6 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 6 E C 1.765 178.400 176.600 0.058 0.000 0.994 6 E CA 1.432 57.858 56.400 0.043 0.000 0.801 6 E CB -0.289 29.427 29.700 0.028 0.000 0.743 6 E HN 0.573 nan 8.360 nan 0.000 0.453 7 F N 1.103 121.012 119.950 -0.067 0.000 2.043 7 F HA -0.266 4.261 4.527 -0.000 0.000 0.297 7 F C 2.108 177.882 175.800 -0.043 0.000 1.121 7 F CA 2.542 60.517 58.000 -0.040 0.000 1.199 7 F CB -0.500 38.473 39.000 -0.046 0.000 0.968 7 F HN 0.144 nan 8.300 nan 0.000 0.478 8 H N -0.976 118.135 119.070 0.068 0.000 2.395 8 H HA -0.057 4.499 4.556 -0.000 0.000 0.299 8 H C 2.213 177.498 175.328 -0.072 0.000 1.070 8 H CA 1.868 57.914 56.048 -0.003 0.000 1.356 8 H CB -0.498 29.322 29.762 0.096 0.000 1.401 8 H HN 0.288 nan 8.280 nan 0.000 0.524 9 V N -1.013 118.949 119.914 0.081 0.000 3.305 9 V HA -0.136 3.983 4.120 -0.000 0.000 0.269 9 V C 1.591 177.671 176.094 -0.022 0.000 1.157 9 V CA 0.975 63.301 62.300 0.044 0.000 1.157 9 V CB -0.324 31.541 31.823 0.070 0.000 0.772 9 V HN 0.370 nan 8.190 nan 0.000 0.498 10 Q N 2.414 122.155 119.800 -0.100 0.000 2.197 10 Q HA -0.176 4.163 4.340 -0.000 0.000 0.207 10 Q C 1.684 177.621 176.000 -0.105 0.000 0.984 10 Q CA 1.909 57.634 55.803 -0.130 0.000 0.869 10 Q CB -0.197 28.395 28.738 -0.244 0.000 0.906 10 Q HN 0.977 nan 8.270 nan 0.000 0.426 11 N N -1.438 117.198 118.700 -0.106 0.000 2.167 11 N HA 0.039 4.778 4.740 -0.000 0.000 0.234 11 N C -0.741 174.756 175.510 -0.023 0.000 1.312 11 N CA -0.012 52.997 53.050 -0.067 0.000 0.861 11 N CB 0.814 39.246 38.487 -0.092 0.000 1.217 11 N HN 0.067 nan 8.380 nan 0.000 0.504 12 Q N 0.136 119.938 119.800 0.004 0.000 2.451 12 Q HA 0.359 4.699 4.340 -0.000 0.000 0.281 12 Q C -1.020 175.007 176.000 0.045 0.000 1.099 12 Q CA -0.788 55.036 55.803 0.036 0.000 0.806 12 Q CB 2.135 30.918 28.738 0.076 0.000 1.419 12 Q HN 0.089 nan 8.270 nan 0.000 0.427 13 E N 0.157 120.386 120.200 0.047 0.000 2.349 13 E HA 0.078 4.428 4.350 -0.000 0.000 0.262 13 E C 0.582 177.234 176.600 0.088 0.000 1.088 13 E CA -0.115 56.319 56.400 0.057 0.000 0.899 13 E CB 0.852 30.581 29.700 0.048 0.000 1.044 13 E HN 0.759 nan 8.360 nan 0.000 0.420 14 C N 0.826 120.189 119.300 0.104 0.000 2.403 14 C HA -0.189 4.271 4.460 -0.000 0.000 0.277 14 C C 1.635 176.752 174.990 0.210 0.000 1.248 14 C CA 1.270 60.394 59.018 0.175 0.000 1.762 14 C CB -0.956 26.856 27.740 0.121 0.000 2.014 14 C HN 0.781 nan 8.230 nan 0.000 0.486 15 D N 1.403 121.887 120.400 0.140 0.000 2.363 15 D HA -0.057 4.583 4.640 -0.000 0.000 0.226 15 D C 1.709 178.088 176.300 0.131 0.000 1.020 15 D CA 1.071 55.163 54.000 0.153 0.000 0.892 15 D CB -0.668 40.196 40.800 0.107 0.000 0.900 15 D HN 0.611 nan 8.370 nan 0.000 0.531 16 S N -0.929 114.826 115.700 0.092 0.000 2.382 16 S HA -0.184 4.286 4.470 -0.000 0.000 0.228 16 S C 1.947 176.559 174.600 0.019 0.000 1.027 16 S CA 0.865 59.095 58.200 0.049 0.000 0.991 16 S CB -0.803 62.417 63.200 0.034 0.000 0.823 16 S HN 0.433 nan 8.310 nan 0.000 0.469 17 C N 0.356 119.664 119.300 0.012 0.000 2.535 17 C HA 0.390 4.850 4.460 -0.000 0.000 0.310 17 C C 1.268 176.246 174.990 -0.021 0.000 1.344 17 C CA -0.494 58.464 59.018 -0.099 0.000 1.831 17 C CB -0.801 26.788 27.740 -0.252 0.000 2.284 17 C HN 0.593 nan 8.230 nan 0.000 0.523 18 H N 1.156 120.325 119.070 0.166 0.000 2.495 18 H HA 0.256 4.812 4.556 -0.000 0.000 0.350 18 H C 0.377 175.773 175.328 0.112 0.000 1.202 18 H CA 0.611 56.751 56.048 0.154 0.000 1.322 18 H CB 0.786 30.586 29.762 0.064 0.000 1.544 18 H HN 0.298 nan 8.280 nan 0.000 0.565 19 T N -0.521 114.000 114.554 -0.054 0.000 2.900 19 T HA 0.006 4.356 4.350 -0.000 0.000 0.307 19 T C -1.626 173.016 174.700 -0.097 0.000 1.065 19 T CA -1.333 60.555 62.100 -0.354 0.000 1.105 19 T CB 0.565 69.182 68.868 -0.418 0.000 0.979 19 T HN 0.284 nan 8.240 nan 0.000 0.544 20 P HA -0.182 nan 4.420 nan 0.000 0.217 20 P C 1.097 178.373 177.300 -0.041 0.000 1.158 20 P CA 1.840 64.917 63.100 -0.038 0.000 0.887 20 P CB -0.156 31.518 31.700 -0.043 0.000 0.792 21 D N -2.833 117.531 120.400 -0.060 0.000 2.317 21 D HA 0.062 4.702 4.640 -0.000 0.000 0.211 21 D C 1.468 177.728 176.300 -0.066 0.000 0.966 21 D CA 0.967 54.934 54.000 -0.055 0.000 0.876 21 D CB -0.734 40.033 40.800 -0.054 0.000 0.927 21 D HN 0.237 nan 8.370 nan 0.000 0.519 22 G N 0.185 108.943 108.800 -0.071 0.000 2.195 22 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.246 22 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.246 22 G C 0.075 174.919 174.900 -0.093 0.000 0.984 22 G CA 0.175 45.200 45.100 -0.126 0.000 0.633 22 G HN 0.623 nan 8.290 nan 0.000 0.525 23 E N 0.929 121.102 120.200 -0.044 0.000 2.360 23 E HA 0.415 4.765 4.350 -0.000 0.000 0.269 23 E C 0.795 177.415 176.600 0.033 0.000 1.022 23 E CA -0.692 55.701 56.400 -0.011 0.000 0.887 23 E CB 0.199 29.889 29.700 -0.017 0.000 0.990 23 E HN 0.386 nan 8.360 nan 0.000 0.426 24 L N 4.063 125.325 121.223 0.066 0.000 2.490 24 L HA -0.062 4.278 4.340 -0.000 0.000 0.274 24 L C 1.903 178.794 176.870 0.035 0.000 1.201 24 L CA -0.017 54.867 54.840 0.074 0.000 0.869 24 L CB 0.705 42.807 42.059 0.072 0.000 1.123 24 L HN 0.741 nan 8.230 nan 0.000 0.484 25 S N 1.957 117.676 115.700 0.030 0.000 2.368 25 S HA -0.113 4.357 4.470 -0.000 0.000 0.225 25 S C 0.490 175.110 174.600 0.034 0.000 1.030 25 S CA 1.152 59.365 58.200 0.023 0.000 0.999 25 S CB -0.398 62.844 63.200 0.071 0.000 0.844 25 S HN 0.930 nan 8.310 nan 0.000 0.459 26 N N -1.189 117.538 118.700 0.045 0.000 3.465 26 N HA 0.196 4.936 4.740 -0.000 0.000 0.244 26 N C -1.181 174.388 175.510 0.098 0.000 1.454 26 N CA -0.278 52.805 53.050 0.055 0.000 0.865 26 N CB -0.231 38.289 38.487 0.055 0.000 1.439 26 N HN -0.158 nan 8.380 nan 0.000 0.480 27 D N -0.456 120.028 120.400 0.140 0.000 2.348 27 D HA 0.018 4.658 4.640 -0.000 0.000 0.216 27 D C 0.420 176.864 176.300 0.240 0.000 0.970 27 D CA 0.878 55.032 54.000 0.257 0.000 0.889 27 D CB -0.037 40.894 40.800 0.219 0.000 0.912 27 D HN 0.499 nan 8.370 nan 0.000 0.524 28 S N 0.169 115.954 115.700 0.141 0.000 2.562 28 S HA 0.062 4.532 4.470 -0.000 0.000 0.221 28 S C 1.231 175.866 174.600 0.058 0.000 0.975 28 S CA -0.126 58.143 58.200 0.114 0.000 0.918 28 S CB 0.227 63.487 63.200 0.099 0.000 0.772 28 S HN 0.318 nan 8.310 nan 0.000 0.531 29 L N 1.557 122.786 121.223 0.010 0.000 3.678 29 L HA -0.275 4.065 4.340 -0.000 0.000 0.425 29 L C 1.274 178.145 176.870 0.002 0.000 1.240 29 L CA 0.091 54.895 54.840 -0.060 0.000 0.876 29 L CB -2.389 39.549 42.059 -0.203 0.000 1.766 29 L HN 0.280 nan 8.230 nan 0.000 0.917 30 T N -1.376 113.206 114.554 0.047 0.000 2.622 30 T HA -0.271 4.079 4.350 -0.000 0.000 0.266 30 T C 1.422 176.159 174.700 0.061 0.000 1.047 30 T CA 2.163 64.297 62.100 0.058 0.000 1.159 30 T CB -0.204 68.711 68.868 0.078 0.000 0.863 30 T HN 0.603 nan 8.240 nan 0.000 0.422 31 Y N 2.020 122.308 120.300 -0.020 0.000 2.128 31 Y HA -0.215 4.335 4.550 -0.000 0.000 0.284 31 Y C 2.370 178.239 175.900 -0.052 0.000 1.154 31 Y CA 1.837 59.922 58.100 -0.025 0.000 1.149 31 Y CB -0.239 38.212 38.460 -0.015 0.000 0.976 31 Y HN 0.219 nan 8.280 nan 0.000 0.505 32 E N 0.224 120.473 120.200 0.081 0.000 2.051 32 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 32 E C 2.002 178.523 176.600 -0.132 0.000 0.991 32 E CA 1.537 57.906 56.400 -0.053 0.000 0.799 32 E CB -0.378 29.269 29.700 -0.088 0.000 0.748 32 E HN 0.476 nan 8.360 nan 0.000 0.449 33 N N -0.121 118.523 118.700 -0.094 0.000 2.166 33 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 33 N C 1.699 177.147 175.510 -0.102 0.000 1.019 33 N CA 1.487 54.488 53.050 -0.081 0.000 0.856 33 N CB -0.240 38.224 38.487 -0.037 0.000 0.993 33 N HN 0.170 nan 8.380 nan 0.000 0.426 34 T N 1.811 116.283 114.554 -0.137 0.000 2.737 34 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 34 T C 1.790 176.362 174.700 -0.213 0.000 1.040 34 T CA 1.161 63.156 62.100 -0.175 0.000 1.142 34 T CB -0.049 68.678 68.868 -0.235 0.000 0.861 34 T HN 0.224 nan 8.240 nan 0.000 0.456 35 Q N 0.393 120.026 119.800 -0.279 0.000 2.079 35 Q HA -0.017 4.323 4.340 -0.000 0.000 0.200 35 Q C 2.790 178.716 176.000 -0.123 0.000 0.974 35 Q CA 1.056 56.720 55.803 -0.231 0.000 0.840 35 Q CB -1.279 27.310 28.738 -0.248 0.000 0.898 35 Q HN 0.640 nan 8.270 nan 0.000 0.430 36 C N -0.212 119.028 119.300 -0.099 0.000 2.432 36 C HA -0.057 4.403 4.460 -0.000 0.000 0.277 36 C C 2.791 177.802 174.990 0.035 0.000 1.249 36 C CA 0.400 59.413 59.018 -0.010 0.000 1.725 36 C CB -1.222 26.482 27.740 -0.059 0.000 2.028 36 C HN 0.225 nan 8.230 nan 0.000 0.477 37 V N 2.338 122.236 119.914 -0.027 0.000 2.407 37 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 37 V C 2.808 178.883 176.094 -0.031 0.000 1.055 37 V CA 2.447 64.736 62.300 -0.019 0.000 1.049 37 V CB -1.017 30.785 31.823 -0.035 0.000 0.662 37 V HN 0.787 nan 8.190 nan 0.000 0.455 38 S N -0.937 114.725 115.700 -0.063 0.000 2.387 38 S HA -0.272 4.198 4.470 -0.000 0.000 0.230 38 S C 1.872 176.428 174.600 -0.074 0.000 1.035 38 S CA 2.089 60.246 58.200 -0.072 0.000 1.014 38 S CB -0.890 62.253 63.200 -0.095 0.000 0.836 38 S HN 0.592 nan 8.310 nan 0.000 0.466 39 C N 0.236 119.486 119.300 -0.084 0.000 2.513 39 C HA 0.328 4.788 4.460 -0.000 0.000 0.292 39 C C 2.499 177.340 174.990 -0.248 0.000 1.359 39 C CA 0.126 59.039 59.018 -0.175 0.000 1.778 39 C CB -1.077 26.521 27.740 -0.237 0.000 2.180 39 C HN 0.673 nan 8.230 nan 0.000 0.509 40 H N 0.300 119.338 119.070 -0.053 0.000 2.562 40 H HA 0.292 4.848 4.556 -0.000 0.000 0.267 40 H C 1.399 176.680 175.328 -0.078 0.000 0.959 40 H CA 1.270 57.277 56.048 -0.067 0.000 1.204 40 H CB 0.204 29.910 29.762 -0.094 0.000 1.430 40 H HN 0.580 nan 8.280 nan 0.000 0.545 41 G N 0.982 109.796 108.800 0.023 0.000 2.655 41 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.680 41 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.680 41 G C 0.215 175.107 174.900 -0.014 0.000 1.302 41 G CA -0.338 44.757 45.100 -0.009 0.000 0.872 41 G HN 0.371 nan 8.290 nan 0.000 0.540 42 T N -1.390 113.151 114.554 -0.021 0.000 2.748 42 T HA 0.414 4.764 4.350 -0.000 0.000 0.304 42 T C 1.849 176.529 174.700 -0.033 0.000 1.041 42 T CA 0.558 62.646 62.100 -0.020 0.000 1.033 42 T CB 1.039 69.900 68.868 -0.011 0.000 0.995 42 T HN 1.702 nan 8.240 nan 0.000 0.536 43 L N 1.365 122.577 121.223 -0.018 0.000 2.079 43 L HA 0.027 4.367 4.340 -0.000 0.000 0.210 43 L C 2.728 179.589 176.870 -0.016 0.000 1.081 43 L CA 2.334 57.167 54.840 -0.013 0.000 0.752 43 L CB -1.347 40.728 42.059 0.028 0.000 0.896 43 L HN 0.935 nan 8.230 nan 0.000 0.433 44 A N -1.145 121.670 122.820 -0.009 0.000 1.930 44 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 44 A C 2.184 179.751 177.584 -0.029 0.000 1.175 44 A CA 1.616 53.647 52.037 -0.010 0.000 0.627 44 A CB -0.516 18.481 19.000 -0.005 0.000 0.815 44 A HN 0.587 nan 8.150 nan 0.000 0.443 45 E N -0.354 119.823 120.200 -0.037 0.000 2.106 45 E HA -0.102 4.247 4.350 -0.000 0.000 0.192 45 E C 1.942 178.498 176.600 -0.074 0.000 0.984 45 E CA 1.171 57.544 56.400 -0.045 0.000 0.806 45 E CB -0.185 29.494 29.700 -0.036 0.000 0.750 45 E HN 0.404 nan 8.360 nan 0.000 0.458 46 V N 1.393 121.233 119.914 -0.122 0.000 2.407 46 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 46 V C 2.346 178.317 176.094 -0.205 0.000 1.055 46 V CA 1.747 63.904 62.300 -0.239 0.000 1.049 46 V CB -0.744 30.787 31.823 -0.487 0.000 0.662 46 V HN 0.311 nan 8.190 nan 0.000 0.455 47 A N -0.279 122.480 122.820 -0.102 0.000 1.940 47 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 47 A C 2.141 179.712 177.584 -0.021 0.000 1.176 47 A CA 1.691 53.735 52.037 0.012 0.000 0.631 47 A CB -0.436 18.585 19.000 0.035 0.000 0.814 47 A HN 0.518 nan 8.150 nan 0.000 0.446 48 E N -0.301 119.872 120.200 -0.044 0.000 2.209 48 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 48 E C 2.077 178.641 176.600 -0.060 0.000 0.993 48 E CA 1.727 58.098 56.400 -0.049 0.000 0.819 48 E CB -0.686 28.988 29.700 -0.045 0.000 0.745 48 E HN 0.857 nan 8.360 nan 0.000 0.477 49 T N -2.393 112.124 114.554 -0.062 0.000 3.081 49 T HA 0.033 4.383 4.350 -0.000 0.000 0.250 49 T C 1.328 175.991 174.700 -0.061 0.000 1.100 49 T CA 0.837 62.900 62.100 -0.062 0.000 1.038 49 T CB -0.051 68.782 68.868 -0.059 0.000 0.962 49 T HN 0.069 nan 8.240 nan 0.000 0.516 50 T N -0.728 113.804 114.554 -0.037 0.000 3.380 50 T HA 0.400 4.749 4.350 -0.000 0.000 0.289 50 T C -0.064 174.545 174.700 -0.151 0.000 1.012 50 T CA -0.863 61.219 62.100 -0.030 0.000 0.944 50 T CB -0.179 68.805 68.868 0.193 0.000 1.172 50 T HN 0.305 nan 8.240 nan 0.000 0.502 51 K N 1.849 122.126 120.400 -0.205 0.000 2.295 51 K HA 0.341 4.661 4.320 -0.000 0.000 0.270 51 K C 0.012 176.289 176.600 -0.538 0.000 1.011 51 K CA -0.361 55.772 56.287 -0.257 0.000 0.953 51 K CB 0.488 32.881 32.500 -0.179 0.000 0.956 51 K HN 0.448 nan 8.250 nan 0.000 0.477 52 H N 0.719 119.561 119.070 -0.380 0.000 2.771 52 H HA 0.035 4.590 4.556 -0.000 0.000 0.367 52 H C 0.675 175.783 175.328 -0.366 0.000 1.172 52 H CA -0.613 55.158 56.048 -0.462 0.000 1.186 52 H CB 1.903 31.101 29.762 -0.940 0.000 1.790 52 H HN 0.807 nan 8.280 nan 0.000 0.556 53 E N 0.316 120.400 120.200 -0.194 0.000 2.058 53 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 53 E C 0.291 176.636 176.600 -0.426 0.000 0.997 53 E CA 1.426 57.616 56.400 -0.349 0.000 0.801 53 E CB 0.208 29.608 29.700 -0.501 0.000 0.746 53 E HN 0.518 nan 8.360 nan 0.000 0.450 54 H N -1.722 117.374 119.070 0.043 0.000 2.528 54 H HA 0.172 4.728 4.556 -0.000 0.000 0.282 54 H C -0.923 174.472 175.328 0.111 0.000 1.097 54 H CA 0.234 56.336 56.048 0.089 0.000 1.121 54 H CB 0.129 29.980 29.762 0.148 0.000 1.590 54 H HN 0.206 nan 8.280 nan 0.000 0.553 55 Y N -1.609 118.625 120.300 -0.110 0.000 2.687 55 Y HA 0.378 4.928 4.550 -0.000 0.000 0.338 55 Y C -1.864 173.941 175.900 -0.158 0.000 1.189 55 Y CA -1.470 56.432 58.100 -0.330 0.000 1.097 55 Y CB 1.006 38.897 38.460 -0.949 0.000 1.342 55 Y HN -0.033 nan 8.280 nan 0.000 0.461 56 N N 0.653 119.297 118.700 -0.094 0.000 2.648 56 N HA 0.530 5.270 4.740 -0.000 0.000 0.272 56 N C -0.053 175.450 175.510 -0.012 0.000 1.118 56 N CA 0.069 53.107 53.050 -0.020 0.000 0.973 56 N CB 2.036 40.498 38.487 -0.043 0.000 1.565 56 N HN 1.073 nan 8.380 nan 0.000 0.542 57 A N 2.130 124.937 122.820 -0.023 0.000 2.024 57 A HA -0.137 4.182 4.320 -0.000 0.000 0.220 57 A C 0.922 178.232 177.584 -0.457 0.000 1.164 57 A CA 1.415 53.218 52.037 -0.389 0.000 0.643 57 A CB -0.549 17.912 19.000 -0.898 0.000 0.806 57 A HN 0.845 nan 8.150 nan 0.000 0.451 58 H N -1.730 117.293 119.070 -0.079 0.000 2.549 58 H HA 0.581 5.137 4.556 -0.000 0.000 0.279 58 H C 0.296 175.583 175.328 -0.068 0.000 1.018 58 H CA 0.468 56.473 56.048 -0.071 0.000 1.175 58 H CB 0.447 30.181 29.762 -0.048 0.000 1.485 58 H HN 0.430 nan 8.280 nan 0.000 0.543 59 A N 1.193 124.010 122.820 -0.005 0.000 2.855 59 A HA 0.490 4.810 4.320 -0.000 0.000 0.313 59 A C -0.114 177.433 177.584 -0.062 0.000 1.173 59 A CA -0.553 51.473 52.037 -0.018 0.000 0.753 59 A CB 0.262 19.261 19.000 -0.002 0.000 1.200 59 A HN 0.267 nan 8.150 nan 0.000 0.442 60 S N 0.628 116.259 115.700 -0.115 0.000 2.798 60 S HA 0.524 4.994 4.470 -0.000 0.000 0.312 60 S C 0.744 175.291 174.600 -0.087 0.000 1.122 60 S CA 0.083 58.165 58.200 -0.197 0.000 0.949 60 S CB 0.368 63.263 63.200 -0.508 0.000 1.235 60 S HN 0.934 nan 8.310 nan 0.000 0.552 61 H N -0.886 118.201 119.070 0.029 0.000 2.556 61 H HA 0.378 4.934 4.556 -0.000 0.000 0.268 61 H C -0.330 175.156 175.328 0.263 0.000 0.996 61 H CA -0.277 55.847 56.048 0.128 0.000 1.157 61 H CB -0.529 29.321 29.762 0.146 0.000 1.355 61 H HN 0.268 nan 8.280 nan 0.000 0.597 62 F N 3.462 123.328 119.950 -0.139 0.000 2.484 62 F HA 0.232 4.759 4.527 -0.000 0.000 0.360 62 F C -1.613 174.153 175.800 -0.057 0.000 1.101 62 F CA -3.497 54.457 58.000 -0.076 0.000 1.251 62 F CB 0.442 39.359 39.000 -0.139 0.000 1.132 62 F HN 0.203 nan 8.300 nan 0.000 0.570 63 P HA 0.547 nan 4.420 nan 0.000 0.287 63 P C -0.035 177.159 177.300 -0.176 0.000 1.296 63 P CA -0.153 62.929 63.100 -0.029 0.000 0.811 63 P CB 1.332 33.004 31.700 -0.045 0.000 1.211 64 G N 0.209 108.809 108.800 -0.333 0.000 2.782 64 G HA2 -0.149 3.810 3.960 -0.000 0.000 0.228 64 G HA3 -0.149 3.810 3.960 -0.000 0.000 0.228 64 G C -1.099 173.575 174.900 -0.376 0.000 1.372 64 G CA -0.564 44.072 45.100 -0.773 0.000 0.862 64 G HN 0.646 nan 8.290 nan 0.000 0.547 65 E N -0.442 119.553 120.200 -0.343 0.000 2.035 65 E HA 0.446 4.796 4.350 -0.000 0.000 0.271 65 E C 0.015 176.583 176.600 -0.052 0.000 0.953 65 E CA -0.779 55.571 56.400 -0.083 0.000 0.777 65 E CB 1.812 31.532 29.700 0.034 0.000 1.104 65 E HN 0.449 nan 8.360 nan 0.000 0.408 66 V N 2.944 122.844 119.914 -0.024 0.000 2.470 66 V HA 0.158 4.278 4.120 -0.000 0.000 0.276 66 V C 0.664 176.774 176.094 0.027 0.000 1.040 66 V CA -0.373 61.931 62.300 0.006 0.000 1.008 66 V CB 0.609 32.458 31.823 0.044 0.000 0.990 66 V HN 0.766 nan 8.190 nan 0.000 0.477 67 A N 4.560 127.399 122.820 0.031 0.000 2.511 67 A HA 0.105 4.425 4.320 -0.000 0.000 0.242 67 A C 1.460 179.081 177.584 0.062 0.000 1.069 67 A CA -0.077 51.985 52.037 0.041 0.000 0.763 67 A CB -0.013 19.014 19.000 0.044 0.000 1.001 67 A HN 1.063 nan 8.150 nan 0.000 0.498 68 C N 1.074 120.409 119.300 0.059 0.000 2.403 68 C HA -0.160 4.300 4.460 -0.000 0.000 0.277 68 C C 2.719 177.795 174.990 0.144 0.000 1.248 68 C CA 1.642 60.724 59.018 0.106 0.000 1.762 68 C CB -1.754 26.000 27.740 0.023 0.000 2.014 68 C HN 0.965 nan 8.230 nan 0.000 0.486 69 T N -0.775 113.830 114.554 0.085 0.000 3.163 69 T HA -0.062 4.287 4.350 -0.000 0.000 0.260 69 T C 1.474 176.255 174.700 0.136 0.000 1.156 69 T CA 1.278 63.436 62.100 0.097 0.000 1.072 69 T CB -0.435 68.449 68.868 0.026 0.000 0.937 69 T HN 0.533 nan 8.240 nan 0.000 0.528 70 S N 0.512 116.286 115.700 0.123 0.000 2.399 70 S HA -0.077 4.393 4.470 -0.000 0.000 0.231 70 S C 1.956 176.656 174.600 0.166 0.000 1.022 70 S CA 1.196 59.474 58.200 0.131 0.000 0.983 70 S CB -0.394 62.845 63.200 0.066 0.000 0.803 70 S HN 0.772 nan 8.310 nan 0.000 0.480 71 C N -0.940 118.421 119.300 0.102 0.000 3.095 71 C HA 0.276 4.735 4.460 -0.000 0.000 0.472 71 C C 0.505 175.444 174.990 -0.086 0.000 1.348 71 C CA -0.566 58.454 59.018 0.004 0.000 2.206 71 C CB -0.372 27.274 27.740 -0.157 0.000 3.088 71 C HN 0.508 nan 8.230 nan 0.000 0.599 72 H N 1.840 120.954 119.070 0.074 0.000 2.746 72 H HA 0.374 4.930 4.556 -0.000 0.000 0.269 72 H C -0.097 175.261 175.328 0.049 0.000 1.248 72 H CA 0.190 56.274 56.048 0.060 0.000 1.258 72 H CB 0.850 30.630 29.762 0.029 0.000 1.441 72 H HN 0.281 nan 8.280 nan 0.000 0.508 73 S N 0.961 116.753 115.700 0.154 0.000 2.614 73 S HA 0.315 4.784 4.470 -0.000 0.000 0.265 73 S C 1.308 175.937 174.600 0.048 0.000 1.303 73 S CA -0.081 58.186 58.200 0.112 0.000 1.000 73 S CB 1.687 64.964 63.200 0.128 0.000 0.935 73 S HN 0.781 nan 8.310 nan 0.000 0.551 74 A N 0.748 123.550 122.820 -0.030 0.000 1.944 74 A HA 0.128 4.448 4.320 -0.000 0.000 0.207 74 A C 1.338 178.746 177.584 -0.292 0.000 1.265 74 A CA 0.234 52.142 52.037 -0.214 0.000 0.712 74 A CB -0.435 18.327 19.000 -0.397 0.000 0.915 74 A HN 0.848 nan 8.150 nan 0.000 0.470 75 H N 0.562 119.663 119.070 0.051 0.000 2.551 75 H HA 0.181 4.737 4.556 -0.000 0.000 0.271 75 H C -0.301 175.051 175.328 0.040 0.000 0.984 75 H CA 0.906 56.981 56.048 0.045 0.000 1.164 75 H CB 0.261 30.063 29.762 0.066 0.000 1.437 75 H HN 0.792 nan 8.280 nan 0.000 0.550 76 E N 0.032 120.300 120.200 0.112 0.000 2.433 76 E HA 0.326 4.676 4.350 -0.000 0.000 0.278 76 E C -0.752 175.899 176.600 0.085 0.000 0.976 76 E CA -1.116 55.340 56.400 0.094 0.000 0.793 76 E CB 1.962 31.722 29.700 0.101 0.000 1.311 76 E HN -0.204 nan 8.360 nan 0.000 0.460 77 K N 0.869 121.327 120.400 0.096 0.000 2.319 77 K HA 0.278 4.597 4.320 -0.000 0.000 0.265 77 K C 0.011 176.671 176.600 0.100 0.000 1.000 77 K CA 0.024 56.386 56.287 0.126 0.000 0.943 77 K CB 1.015 33.590 32.500 0.126 0.000 0.950 77 K HN 0.745 nan 8.250 nan 0.000 0.485 78 S N 0.595 116.358 115.700 0.106 0.000 2.697 78 S HA 0.628 5.097 4.470 -0.000 0.000 0.289 78 S C -0.405 174.239 174.600 0.074 0.000 1.149 78 S CA -1.094 57.155 58.200 0.081 0.000 0.850 78 S CB 1.368 64.622 63.200 0.091 0.000 1.151 78 S HN 0.461 nan 8.310 nan 0.000 0.491 79 M N 1.603 121.257 119.600 0.091 0.000 2.363 79 M HA 0.452 4.932 4.480 -0.000 0.000 0.343 79 M C -1.063 175.369 176.300 0.220 0.000 1.165 79 M CA -0.891 54.510 55.300 0.168 0.000 1.046 79 M CB 1.898 34.590 32.600 0.153 0.000 1.648 79 M HN 0.506 nan 8.290 nan 0.000 0.452 80 V N 3.081 123.120 119.914 0.208 0.000 2.427 80 V HA -0.030 4.090 4.120 -0.000 0.000 0.268 80 V C 0.522 176.741 176.094 0.208 0.000 1.046 80 V CA -0.034 62.329 62.300 0.105 0.000 0.970 80 V CB 0.092 31.910 31.823 -0.009 0.000 1.001 80 V HN 0.812 nan 8.190 nan 0.000 0.476 81 Y N 3.635 123.982 120.300 0.078 0.000 2.274 81 Y HA -0.230 4.320 4.550 -0.000 0.000 0.290 81 Y C 2.319 178.097 175.900 -0.204 0.000 1.145 81 Y CA 2.136 60.250 58.100 0.023 0.000 1.203 81 Y CB 0.067 38.616 38.460 0.147 0.000 0.984 81 Y HN 0.685 nan 8.280 nan 0.000 0.533 82 C N 0.148 119.484 119.300 0.060 0.000 2.419 82 C HA -0.161 4.299 4.460 -0.000 0.000 0.283 82 C C 1.963 176.950 174.990 -0.005 0.000 1.373 82 C CA 0.887 59.964 59.018 0.097 0.000 1.781 82 C CB -1.062 26.844 27.740 0.278 0.000 1.886 82 C HN 0.513 nan 8.230 nan 0.000 0.520 83 D N 1.283 121.622 120.400 -0.103 0.000 2.378 83 D HA -0.062 4.578 4.640 -0.000 0.000 0.222 83 D C 2.154 178.132 176.300 -0.537 0.000 0.980 83 D CA 1.303 55.213 54.000 -0.149 0.000 0.907 83 D CB -0.254 40.582 40.800 0.060 0.000 0.899 83 D HN 0.674 nan 8.370 nan 0.000 0.527 84 S N -1.597 113.469 115.700 -1.058 0.000 2.561 84 S HA -0.046 4.424 4.470 -0.000 0.000 0.225 84 S C 1.669 175.915 174.600 -0.590 0.000 0.977 84 S CA 0.171 57.593 58.200 -1.297 0.000 0.926 84 S CB -0.047 62.086 63.200 -1.779 0.000 0.769 84 S HN 0.269 nan 8.310 nan 0.000 0.533 85 C N 0.047 119.080 119.300 -0.445 0.000 4.111 85 C HA 0.467 4.926 4.460 -0.000 0.000 0.443 85 C C 0.335 175.007 174.990 -0.530 0.000 1.586 85 C CA -0.503 58.253 59.018 -0.437 0.000 2.085 85 C CB -0.400 27.054 27.740 -0.477 0.000 3.126 85 C HN 0.588 nan 8.230 nan 0.000 0.684 86 H N -0.262 118.654 119.070 -0.257 0.000 2.855 86 H HA 0.442 4.998 4.556 -0.000 0.000 0.363 86 H C -0.718 174.367 175.328 -0.404 0.000 1.185 86 H CA -0.192 55.595 56.048 -0.435 0.000 1.174 86 H CB 1.642 30.960 29.762 -0.740 0.000 1.857 86 H HN -0.096 nan 8.280 nan 0.000 0.565 87 S N 1.627 117.091 115.700 -0.394 0.000 2.128 87 S HA 0.236 4.706 4.470 -0.000 0.000 0.157 87 S C -0.502 173.827 174.600 -0.452 0.000 1.650 87 S CA -0.548 57.470 58.200 -0.303 0.000 1.269 87 S CB -0.557 62.524 63.200 -0.197 0.000 1.227 87 S HN 0.226 nan 8.310 nan 0.000 0.405 88 F N 1.985 121.660 119.950 -0.458 0.000 2.496 88 F HA 0.190 4.717 4.527 -0.000 0.000 0.344 88 F C 1.161 176.471 175.800 -0.817 0.000 1.155 88 F CA -1.013 56.415 58.000 -0.954 0.000 1.302 88 F CB 0.330 38.339 39.000 -1.652 0.000 1.159 88 F HN 0.179 nan 8.300 nan 0.000 0.595 89 D N 2.206 122.297 120.400 -0.514 0.000 2.455 89 D HA 0.130 4.770 4.640 -0.000 0.000 0.234 89 D C -1.025 175.166 176.300 -0.183 0.000 1.224 89 D CA 0.183 54.041 54.000 -0.238 0.000 0.999 89 D CB -0.685 40.056 40.800 -0.099 0.000 1.072 89 D HN 0.058 nan 8.370 nan 0.000 0.514 90 F N 1.400 121.396 119.950 0.076 0.000 2.470 90 F HA 0.383 4.910 4.527 -0.000 0.000 0.329 90 F C 1.218 177.055 175.800 0.063 0.000 1.072 90 F CA -1.175 56.877 58.000 0.087 0.000 0.989 90 F CB 1.236 40.281 39.000 0.075 0.000 1.193 90 F HN 0.220 nan 8.300 nan 0.000 0.481 91 N N 2.571 121.448 118.700 0.295 0.000 2.672 91 N HA 0.163 4.903 4.740 -0.000 0.000 0.295 91 N C -0.986 174.572 175.510 0.079 0.000 1.924 91 N CA -0.129 53.007 53.050 0.143 0.000 0.851 91 N CB 0.365 38.916 38.487 0.107 0.000 1.281 91 N HN 0.582 nan 8.380 nan 0.000 0.494 92 M N 2.038 121.672 119.600 0.057 0.000 2.219 92 M HA 0.295 4.775 4.480 -0.000 0.000 0.353 92 M C -2.272 174.000 176.300 -0.046 0.000 1.304 92 M CA -0.972 54.325 55.300 -0.005 0.000 1.115 92 M CB 0.612 33.155 32.600 -0.095 0.000 1.664 92 M HN 0.104 nan 8.290 nan 0.000 0.459 93 P HA 0.012 nan 4.420 nan 0.000 0.268 93 P C -1.258 175.893 177.300 -0.248 0.000 1.205 93 P CA 0.380 63.254 63.100 -0.377 0.000 0.771 93 P CB 0.029 31.472 31.700 -0.428 0.000 0.858 94 Y N -1.404 118.915 120.300 0.032 0.000 3.589 94 Y HA -0.203 4.347 4.550 -0.000 0.000 0.218 94 Y C 0.831 176.756 175.900 0.042 0.000 1.234 94 Y CA 0.339 58.466 58.100 0.045 0.000 1.576 94 Y CB -2.593 35.903 38.460 0.059 0.000 1.487 94 Y HN 0.431 nan 8.280 nan 0.000 0.616 95 A N 0.860 123.730 122.820 0.083 0.000 2.286 95 A HA 0.758 5.077 4.320 -0.000 0.000 0.286 95 A C 0.535 178.167 177.584 0.081 0.000 1.097 95 A CA -0.094 51.987 52.037 0.074 0.000 0.821 95 A CB 0.931 19.960 19.000 0.049 0.000 1.076 95 A HN 0.411 nan 8.150 nan 0.000 0.490 96 K N 0.703 121.150 120.400 0.078 0.000 2.444 96 K HA 0.568 4.888 4.320 -0.000 0.000 0.252 96 K C -0.553 176.093 176.600 0.076 0.000 0.993 96 K CA -0.953 55.373 56.287 0.065 0.000 0.847 96 K CB 1.378 33.906 32.500 0.046 0.000 1.340 96 K HN 0.539 nan 8.250 nan 0.000 0.446 97 K N 1.621 122.061 120.400 0.066 0.000 2.527 97 K HA -0.094 4.226 4.320 -0.000 0.000 0.278 97 K C -0.532 176.134 176.600 0.110 0.000 0.981 97 K CA -0.488 55.855 56.287 0.093 0.000 1.009 97 K CB 0.458 32.996 32.500 0.064 0.000 0.895 97 K HN 0.645 nan 8.250 nan 0.000 0.493 98 W N 7.175 128.478 121.300 0.006 0.000 2.264 98 W HA 0.180 4.839 4.660 -0.000 0.000 0.331 98 W C -1.456 175.054 176.519 -0.015 0.000 1.364 98 W CA -0.230 57.109 57.345 -0.011 0.000 1.253 98 W CB 0.333 29.776 29.460 -0.029 0.000 1.215 98 W HN 0.391 nan 8.180 nan 0.000 0.561 99 L N 7.909 128.649 121.223 -0.805 0.000 2.614 99 L HA 0.261 4.601 4.340 -0.000 0.000 0.264 99 L C -1.171 175.223 176.870 -0.794 0.000 0.940 99 L CA -0.633 53.849 54.840 -0.597 0.000 0.903 99 L CB 1.965 43.874 42.059 -0.250 0.000 1.306 99 L HN 0.551 nan 8.230 nan 0.000 0.410 100 R N 3.049 123.203 120.500 -0.576 0.000 2.229 100 R HA 0.471 4.811 4.340 -0.000 0.000 0.332 100 R C -1.063 175.142 176.300 -0.158 0.000 0.989 100 R CA -0.070 55.816 56.100 -0.356 0.000 0.842 100 R CB 0.684 30.945 30.300 -0.064 0.000 1.119 100 R HN 0.530 nan 8.270 nan 0.000 0.456 101 D N 2.831 123.142 120.400 -0.148 0.000 2.735 101 D HA 0.064 4.704 4.640 -0.000 0.000 0.291 101 D C -1.131 175.130 176.300 -0.065 0.000 1.205 101 D CA -0.289 53.662 54.000 -0.082 0.000 0.777 101 D CB 0.481 41.235 40.800 -0.077 0.000 1.234 101 D HN 0.678 nan 8.370 nan 0.000 0.520 102 E N 2.049 122.220 120.200 -0.048 0.000 2.366 102 E HA 0.156 4.505 4.350 -0.000 0.000 0.266 102 E C -1.832 174.753 176.600 -0.024 0.000 1.015 102 E CA -1.243 55.137 56.400 -0.034 0.000 0.906 102 E CB 0.707 30.400 29.700 -0.013 0.000 0.979 102 E HN 0.185 nan 8.360 nan 0.000 0.443 103 P HA -0.025 nan 4.420 nan 0.000 0.269 103 P C -0.363 176.931 177.300 -0.009 0.000 1.209 103 P CA -0.249 62.842 63.100 -0.015 0.000 0.776 103 P CB 0.690 32.383 31.700 -0.011 0.000 0.876 104 T N -0.609 113.940 114.554 -0.008 0.000 2.813 104 T HA 0.134 4.484 4.350 -0.000 0.000 0.297 104 T C 1.692 176.390 174.700 -0.004 0.000 1.036 104 T CA -0.763 61.331 62.100 -0.009 0.000 1.044 104 T CB 0.269 69.127 68.868 -0.017 0.000 0.993 104 T HN 0.150 nan 8.240 nan 0.000 0.535 105 I N 1.131 121.697 120.570 -0.007 0.000 2.264 105 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 105 I C 2.902 179.017 176.117 -0.003 0.000 1.111 105 I CA 1.806 63.106 61.300 -0.000 0.000 1.382 105 I CB -2.108 35.887 38.000 -0.008 0.000 1.060 105 I HN 0.903 nan 8.210 nan 0.000 0.418 106 A N 0.502 123.314 122.820 -0.014 0.000 1.898 106 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 106 A C 2.213 179.791 177.584 -0.010 0.000 1.181 106 A CA 1.378 53.405 52.037 -0.017 0.000 0.620 106 A CB -0.586 18.399 19.000 -0.024 0.000 0.819 106 A HN 0.468 nan 8.150 nan 0.000 0.442 107 E N -0.127 120.069 120.200 -0.006 0.000 2.204 107 E HA -0.059 4.291 4.350 -0.000 0.000 0.194 107 E C 1.412 178.019 176.600 0.011 0.000 0.989 107 E CA 0.571 56.971 56.400 -0.002 0.000 0.824 107 E CB -0.231 29.467 29.700 -0.003 0.000 0.756 107 E HN 0.592 nan 8.360 nan 0.000 0.477 108 L N 0.403 121.640 121.223 0.024 0.000 2.622 108 L HA 0.011 4.351 4.340 -0.000 0.000 0.233 108 L C 2.047 178.936 176.870 0.033 0.000 1.156 108 L CA -0.102 54.773 54.840 0.059 0.000 0.866 108 L CB -0.201 41.919 42.059 0.103 0.000 0.980 108 L HN 0.139 nan 8.230 nan 0.000 0.448 109 A N -0.327 122.494 122.820 0.001 0.000 2.216 109 A HA -0.144 4.176 4.320 -0.000 0.000 0.214 109 A C 1.980 179.552 177.584 -0.020 0.000 1.160 109 A CA 0.895 52.918 52.037 -0.022 0.000 0.725 109 A CB -0.208 18.777 19.000 -0.026 0.000 0.784 109 A HN 0.174 nan 8.150 nan 0.000 0.472 110 K N 0.573 120.972 120.400 -0.002 0.000 2.551 110 K HA 0.007 4.327 4.320 -0.000 0.000 0.192 110 K C -0.476 176.128 176.600 0.006 0.000 1.027 110 K CA 0.573 56.861 56.287 0.002 0.000 1.059 110 K CB 0.172 32.679 32.500 0.011 0.000 0.831 110 K HN 0.317 nan 8.250 nan 0.000 0.508 111 D N -0.713 119.683 120.400 -0.007 0.000 2.788 111 D HA 0.040 4.680 4.640 -0.000 0.000 0.289 111 D C 0.775 176.998 176.300 -0.128 0.000 1.340 111 D CA -0.155 53.831 54.000 -0.024 0.000 0.831 111 D CB 0.845 41.684 40.800 0.065 0.000 1.103 111 D HN -0.199 nan 8.370 nan 0.000 0.476 112 K N 1.024 121.368 120.400 -0.093 0.000 2.074 112 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 112 K C 0.731 177.262 176.600 -0.117 0.000 1.048 112 K CA 1.365 57.586 56.287 -0.109 0.000 0.926 112 K CB -0.366 32.092 32.500 -0.071 0.000 0.713 112 K HN 0.256 nan 8.250 nan 0.000 0.444 113 S N -1.465 114.186 115.700 -0.081 0.000 3.807 113 S HA -0.211 4.259 4.470 -0.000 0.000 0.304 113 S C 0.170 174.747 174.600 -0.037 0.000 1.152 113 S CA 1.726 59.899 58.200 -0.046 0.000 0.852 113 S CB -1.857 61.325 63.200 -0.031 0.000 0.924 113 S HN 0.570 nan 8.310 nan 0.000 0.545 114 E N -1.222 118.939 120.200 -0.065 0.000 2.963 114 E HA -0.118 4.232 4.350 -0.000 0.000 0.157 114 E C 1.177 177.661 176.600 -0.193 0.000 0.597 114 E CA 0.372 56.744 56.400 -0.047 0.000 2.671 114 E CB -1.013 28.727 29.700 0.067 0.000 2.615 114 E HN 0.424 nan 8.360 nan 0.000 0.738 115 R N 1.167 121.425 120.500 -0.404 0.000 2.090 115 R HA 0.033 4.373 4.340 -0.000 0.000 0.228 115 R C 2.094 178.258 176.300 -0.226 0.000 1.110 115 R CA 1.548 57.353 56.100 -0.491 0.000 0.973 115 R CB -0.081 29.880 30.300 -0.564 0.000 0.869 115 R HN 0.210 nan 8.270 nan 0.000 0.440 116 Q N 0.067 119.770 119.800 -0.161 0.000 2.167 116 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 116 Q C 2.119 178.083 176.000 -0.060 0.000 0.970 116 Q CA 1.425 57.164 55.803 -0.106 0.000 0.855 116 Q CB -0.029 28.660 28.738 -0.083 0.000 0.911 116 Q HN 0.351 nan 8.270 nan 0.000 0.438 117 A N 0.832 123.631 122.820 -0.034 0.000 1.969 117 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 117 A C 2.229 179.853 177.584 0.066 0.000 1.169 117 A CA 1.386 53.434 52.037 0.019 0.000 0.635 117 A CB -0.546 18.473 19.000 0.031 0.000 0.810 117 A HN 0.382 nan 8.150 nan 0.000 0.445 118 A N -0.486 122.375 122.820 0.069 0.000 1.898 118 A HA 0.047 4.367 4.320 -0.000 0.000 0.216 118 A C 1.923 179.639 177.584 0.220 0.000 1.181 118 A CA 1.345 53.495 52.037 0.189 0.000 0.620 118 A CB -0.378 18.755 19.000 0.221 0.000 0.819 118 A HN 0.368 nan 8.150 nan 0.000 0.442 119 L N -0.767 120.459 121.223 0.005 0.000 2.291 119 L HA -0.039 4.301 4.340 -0.000 0.000 0.214 119 L C 2.707 179.524 176.870 -0.088 0.000 1.120 119 L CA 1.588 56.290 54.840 -0.230 0.000 0.799 119 L CB -1.438 40.428 42.059 -0.322 0.000 0.925 119 L HN 0.467 nan 8.230 nan 0.000 0.446 120 A N -1.149 121.685 122.820 0.022 0.000 2.167 120 A HA 0.034 4.354 4.320 -0.000 0.000 0.214 120 A C 1.500 179.174 177.584 0.150 0.000 1.151 120 A CA 0.237 52.309 52.037 0.057 0.000 0.735 120 A CB -0.090 18.930 19.000 0.033 0.000 0.802 120 A HN 0.344 nan 8.150 nan 0.000 0.467 121 S N -0.484 115.362 115.700 0.243 0.000 2.669 121 S HA 0.581 5.050 4.470 -0.000 0.000 0.270 121 S C 0.621 175.446 174.600 0.376 0.000 1.225 121 S CA -0.210 58.149 58.200 0.265 0.000 0.991 121 S CB 1.093 64.441 63.200 0.246 0.000 0.987 121 S HN 0.695 nan 8.310 nan 0.000 0.552 122 A N 2.776 125.720 122.820 0.207 0.000 2.507 122 A HA 0.378 4.698 4.320 -0.000 0.000 0.235 122 A C -2.189 175.344 177.584 -0.084 0.000 1.070 122 A CA -0.923 51.183 52.037 0.115 0.000 0.768 122 A CB -0.713 18.296 19.000 0.015 0.000 1.011 122 A HN 0.539 nan 8.150 nan 0.000 0.502 123 P HA 0.019 nan 4.420 nan 0.000 0.271 123 P C 0.390 177.418 177.300 -0.453 0.000 1.216 123 P CA 0.086 62.482 63.100 -1.172 0.000 0.776 123 P CB 0.496 31.254 31.700 -1.569 0.000 0.881 124 H N 2.026 120.885 119.070 -0.352 0.000 2.457 124 H HA -0.027 4.529 4.556 -0.000 0.000 0.294 124 H C -0.543 174.671 175.328 -0.190 0.000 1.064 124 H CA 1.245 57.160 56.048 -0.221 0.000 1.330 124 H CB 0.442 30.031 29.762 -0.288 0.000 1.395 124 H HN 0.483 nan 8.280 nan 0.000 0.541 125 D N -0.851 119.478 120.400 -0.118 0.000 2.756 125 D HA 0.254 4.894 4.640 -0.000 0.000 0.226 125 D C -1.126 175.100 176.300 -0.123 0.000 1.186 125 D CA -0.464 53.477 54.000 -0.098 0.000 0.845 125 D CB 2.396 43.220 40.800 0.041 0.000 1.610 125 D HN -0.114 nan 8.370 nan 0.000 0.465 126 T N 1.050 115.548 114.554 -0.094 0.000 2.892 126 T HA 0.582 4.932 4.350 -0.000 0.000 0.311 126 T C -0.395 174.294 174.700 -0.019 0.000 1.033 126 T CA -0.569 61.490 62.100 -0.067 0.000 0.991 126 T CB 0.701 69.523 68.868 -0.077 0.000 0.981 126 T HN 0.315 nan 8.240 nan 0.000 0.457 127 V N 0.585 120.505 119.914 0.011 0.000 3.105 127 V HA 0.694 4.814 4.120 -0.000 0.000 0.311 127 V C -0.118 176.004 176.094 0.047 0.000 1.282 127 V CA -0.756 61.561 62.300 0.028 0.000 1.065 127 V CB 1.754 33.599 31.823 0.037 0.000 1.136 127 V HN 0.441 nan 8.190 nan 0.000 0.469 128 D N -0.238 120.192 120.400 0.050 0.000 2.259 128 D HA 0.257 4.897 4.640 -0.000 0.000 0.216 128 D C 0.254 176.606 176.300 0.085 0.000 0.961 128 D CA 1.276 55.316 54.000 0.066 0.000 0.878 128 D CB 0.909 41.741 40.800 0.054 0.000 1.009 128 D HN 0.358 nan 8.370 nan 0.000 0.490 129 V N 1.157 121.111 119.914 0.067 0.000 2.808 129 V HA 0.319 4.439 4.120 -0.000 0.000 0.308 129 V C -0.550 175.579 176.094 0.058 0.000 1.099 129 V CA -0.836 61.503 62.300 0.064 0.000 0.920 129 V CB 2.993 34.836 31.823 0.033 0.000 1.014 129 V HN -0.251 nan 8.190 nan 0.000 0.425 130 V N 4.896 124.850 119.914 0.065 0.000 2.448 130 V HA 0.554 4.673 4.120 -0.000 0.000 0.295 130 V C -0.320 175.799 176.094 0.042 0.000 1.025 130 V CA -0.634 61.700 62.300 0.056 0.000 0.859 130 V CB 1.927 33.792 31.823 0.070 0.000 0.988 130 V HN 0.600 nan 8.190 nan 0.000 0.431 131 V N 5.483 125.410 119.914 0.021 0.000 2.435 131 V HA 0.465 4.585 4.120 -0.000 0.000 0.290 131 V C -0.175 175.914 176.094 -0.008 0.000 1.030 131 V CA -0.611 61.694 62.300 0.008 0.000 0.881 131 V CB 1.957 33.775 31.823 -0.008 0.000 0.983 131 V HN 0.619 nan 8.190 nan 0.000 0.445 132 V N 3.702 123.617 119.914 0.002 0.000 2.347 132 V HA 0.911 5.031 4.120 -0.000 0.000 0.280 132 V C 0.518 176.602 176.094 -0.016 0.000 1.021 132 V CA 0.162 62.458 62.300 -0.007 0.000 0.847 132 V CB 0.707 32.535 31.823 0.008 0.000 0.990 132 V HN 1.308 nan 8.190 nan 0.000 0.444 133 G N 3.665 112.441 108.800 -0.041 0.000 3.233 133 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.686 133 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.686 133 G C -0.107 174.729 174.900 -0.106 0.000 1.153 133 G CA -0.284 44.791 45.100 -0.041 0.000 0.853 133 G HN 1.356 nan 8.290 nan 0.000 0.582 134 S N 1.388 117.013 115.700 -0.125 0.000 2.526 134 S HA 0.619 5.089 4.470 -0.000 0.000 0.247 134 S C 1.236 175.877 174.600 0.068 0.000 1.076 134 S CA 0.658 58.694 58.200 -0.274 0.000 1.105 134 S CB 0.586 63.608 63.200 -0.295 0.000 0.793 134 S HN 1.810 nan 8.310 nan 0.000 0.458 135 G N 0.863 109.722 108.800 0.097 0.000 2.543 135 G HA2 0.516 4.476 3.960 -0.000 0.000 0.267 135 G HA3 0.516 4.476 3.960 -0.000 0.000 0.267 135 G C 0.959 176.023 174.900 0.274 0.000 1.406 135 G CA -0.352 44.856 45.100 0.180 0.000 1.048 135 G HN 0.410 nan 8.290 nan 0.000 0.548 136 G N -0.452 108.478 108.800 0.217 0.000 2.408 136 G HA2 0.102 4.062 3.960 -0.000 0.000 0.217 136 G HA3 0.102 4.062 3.960 -0.000 0.000 0.217 136 G C 1.916 176.961 174.900 0.241 0.000 1.150 136 G CA 1.737 46.977 45.100 0.235 0.000 0.776 136 G HN 0.867 nan 8.290 nan 0.000 0.542 137 A N 0.880 123.815 122.820 0.191 0.000 1.902 137 A HA 0.174 4.494 4.320 -0.000 0.000 0.217 137 A C 2.669 180.350 177.584 0.161 0.000 1.181 137 A CA 2.090 54.234 52.037 0.178 0.000 0.623 137 A CB -0.986 18.101 19.000 0.146 0.000 0.818 137 A HN 0.475 nan 8.150 nan 0.000 0.443 138 G N -1.393 107.478 108.800 0.120 0.000 2.404 138 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.215 138 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.215 138 G C 1.362 176.287 174.900 0.042 0.000 1.174 138 G CA 0.972 46.093 45.100 0.037 0.000 0.780 138 G HN 0.384 nan 8.290 nan 0.000 0.537 139 F N 1.872 121.883 119.950 0.102 0.000 2.134 139 F HA -0.060 4.467 4.527 -0.000 0.000 0.299 139 F C 3.146 179.034 175.800 0.147 0.000 1.097 139 F CA 1.509 59.572 58.000 0.104 0.000 1.264 139 F CB -0.386 38.668 39.000 0.090 0.000 1.001 139 F HN 0.075 nan 8.300 nan 0.000 0.479 140 S N -0.062 115.870 115.700 0.386 0.000 2.359 140 S HA -0.243 4.227 4.470 -0.000 0.000 0.224 140 S C 2.357 177.159 174.600 0.336 0.000 1.035 140 S CA 1.187 59.659 58.200 0.454 0.000 1.018 140 S CB -0.795 62.660 63.200 0.424 0.000 0.876 140 S HN 0.390 nan 8.310 nan 0.000 0.448 141 A N 1.526 124.465 122.820 0.198 0.000 1.898 141 A HA 0.141 4.461 4.320 -0.000 0.000 0.216 141 A C 2.376 180.023 177.584 0.105 0.000 1.181 141 A CA 1.689 53.791 52.037 0.108 0.000 0.620 141 A CB -1.143 17.893 19.000 0.060 0.000 0.819 141 A HN 0.515 nan 8.150 nan 0.000 0.442 142 A N -0.021 122.866 122.820 0.112 0.000 1.883 142 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 142 A C 2.127 179.790 177.584 0.132 0.000 1.186 142 A CA 1.675 53.767 52.037 0.092 0.000 0.624 142 A CB -0.639 18.398 19.000 0.061 0.000 0.822 142 A HN 0.498 nan 8.150 nan 0.000 0.444 143 I N -1.100 119.593 120.570 0.205 0.000 2.202 143 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 143 I C 2.821 179.088 176.117 0.249 0.000 1.091 143 I CA 1.440 62.869 61.300 0.216 0.000 1.368 143 I CB -0.267 37.873 38.000 0.233 0.000 1.058 143 I HN 0.353 nan 8.210 nan 0.000 0.410 144 S N 0.303 116.178 115.700 0.293 0.000 2.356 144 S HA -0.191 4.279 4.470 -0.000 0.000 0.223 144 S C 2.205 176.858 174.600 0.089 0.000 1.032 144 S CA 1.531 59.845 58.200 0.189 0.000 1.005 144 S CB -0.240 62.976 63.200 0.028 0.000 0.867 144 S HN 0.486 nan 8.310 nan 0.000 0.449 145 A N 0.270 123.128 122.820 0.064 0.000 1.898 145 A HA -0.049 4.270 4.320 -0.000 0.000 0.216 145 A C 2.333 179.944 177.584 0.045 0.000 1.181 145 A CA 2.143 54.197 52.037 0.029 0.000 0.620 145 A CB -1.400 17.607 19.000 0.012 0.000 0.819 145 A HN 0.558 nan 8.150 nan 0.000 0.442 146 T N 0.405 114.998 114.554 0.065 0.000 2.746 146 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 146 T C 1.364 176.100 174.700 0.059 0.000 1.039 146 T CA 1.570 63.704 62.100 0.058 0.000 1.142 146 T CB -0.410 68.495 68.868 0.061 0.000 0.866 146 T HN 0.452 nan 8.240 nan 0.000 0.444 147 D N 1.096 121.547 120.400 0.084 0.000 2.310 147 D HA 0.017 4.657 4.640 -0.000 0.000 0.212 147 D C 1.654 177.988 176.300 0.056 0.000 0.965 147 D CA 0.608 54.656 54.000 0.080 0.000 0.879 147 D CB -0.178 40.698 40.800 0.127 0.000 0.921 147 D HN 0.256 nan 8.370 nan 0.000 0.510 148 S N -0.913 114.814 115.700 0.045 0.000 2.660 148 S HA 0.332 4.802 4.470 -0.000 0.000 0.227 148 S C 1.442 176.056 174.600 0.023 0.000 0.948 148 S CA 0.364 58.580 58.200 0.026 0.000 0.948 148 S CB 0.652 63.859 63.200 0.013 0.000 0.779 148 S HN 0.414 nan 8.310 nan 0.000 0.487 149 G N 1.011 109.827 108.800 0.027 0.000 2.157 149 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.239 149 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.239 149 G C 0.089 175.002 174.900 0.023 0.000 0.982 149 G CA -0.138 44.975 45.100 0.022 0.000 0.650 149 G HN 0.810 nan 8.290 nan 0.000 0.527 150 A N -0.365 122.471 122.820 0.026 0.000 2.303 150 A HA 0.807 5.127 4.320 -0.000 0.000 0.317 150 A C 0.231 177.832 177.584 0.029 0.000 1.149 150 A CA 0.022 52.076 52.037 0.028 0.000 0.822 150 A CB 1.047 20.064 19.000 0.028 0.000 1.131 150 A HN 0.743 nan 8.150 nan 0.000 0.493 151 K N 1.604 122.021 120.400 0.029 0.000 2.276 151 K HA 0.510 4.830 4.320 -0.000 0.000 0.285 151 K C -1.072 175.548 176.600 0.034 0.000 1.062 151 K CA 0.130 56.433 56.287 0.028 0.000 0.918 151 K CB 0.566 33.079 32.500 0.022 0.000 1.055 151 K HN 0.365 nan 8.250 nan 0.000 0.477 152 V N 5.833 125.767 119.914 0.034 0.000 2.864 152 V HA 0.546 4.666 4.120 -0.000 0.000 0.314 152 V C -0.222 175.895 176.094 0.039 0.000 1.073 152 V CA -0.919 61.403 62.300 0.037 0.000 0.956 152 V CB 1.792 33.636 31.823 0.035 0.000 1.023 152 V HN 0.689 nan 8.190 nan 0.000 0.435 153 I N 3.856 124.452 120.570 0.043 0.000 2.436 153 I HA 0.443 4.612 4.170 -0.000 0.000 0.289 153 I C -1.056 175.077 176.117 0.026 0.000 1.010 153 I CA -0.626 60.703 61.300 0.047 0.000 1.098 153 I CB 1.874 39.919 38.000 0.075 0.000 1.266 153 I HN 0.386 nan 8.210 nan 0.000 0.434 154 L N 8.704 129.929 121.223 0.003 0.000 2.296 154 L HA 0.668 5.008 4.340 -0.000 0.000 0.286 154 L C -0.532 176.315 176.870 -0.037 0.000 1.023 154 L CA -0.262 54.549 54.840 -0.048 0.000 0.812 154 L CB 1.082 43.067 42.059 -0.123 0.000 1.223 154 L HN 0.498 nan 8.230 nan 0.000 0.421 155 I N 1.273 121.819 120.570 -0.040 0.000 2.646 155 I HA 0.830 5.000 4.170 -0.000 0.000 0.299 155 I C -1.125 174.967 176.117 -0.041 0.000 1.036 155 I CA -0.719 60.569 61.300 -0.019 0.000 1.074 155 I CB 2.176 40.175 38.000 -0.002 0.000 1.258 155 I HN 0.655 nan 8.210 nan 0.000 0.430 156 E N 4.065 124.254 120.200 -0.019 0.000 2.263 156 E HA 0.277 4.627 4.350 -0.000 0.000 0.268 156 E C -0.087 176.519 176.600 0.010 0.000 0.884 156 E CA -0.816 55.577 56.400 -0.013 0.000 0.766 156 E CB 2.020 31.711 29.700 -0.014 0.000 1.196 156 E HN 0.757 nan 8.360 nan 0.000 0.416 157 K N 3.041 123.448 120.400 0.012 0.000 2.167 157 K HA 0.111 4.431 4.320 -0.000 0.000 0.203 157 K C 0.230 176.857 176.600 0.044 0.000 1.052 157 K CA 0.455 56.751 56.287 0.016 0.000 0.956 157 K CB 0.105 32.612 32.500 0.012 0.000 0.735 157 K HN 0.350 nan 8.250 nan 0.000 0.451 158 E N 1.565 121.804 120.200 0.066 0.000 2.369 158 E HA 0.042 4.392 4.350 -0.000 0.000 0.255 158 E C -1.772 174.875 176.600 0.078 0.000 1.172 158 E CA -2.058 54.408 56.400 0.109 0.000 0.932 158 E CB 0.451 30.225 29.700 0.124 0.000 1.040 158 E HN 0.058 nan 8.360 nan 0.000 0.454 159 P HA -0.058 nan 4.420 nan 0.000 0.229 159 P C 0.601 177.881 177.300 -0.033 0.000 1.160 159 P CA 0.831 63.967 63.100 0.060 0.000 0.777 159 P CB 0.218 31.979 31.700 0.103 0.000 0.814 160 V N -2.482 117.349 119.914 -0.138 0.000 3.001 160 V HA 0.558 4.678 4.120 -0.000 0.000 0.314 160 V C 0.405 176.416 176.094 -0.139 0.000 1.099 160 V CA -1.851 60.340 62.300 -0.183 0.000 0.989 160 V CB 1.966 33.570 31.823 -0.365 0.000 1.040 160 V HN -0.024 nan 8.190 nan 0.000 0.434 161 I N 0.210 120.720 120.570 -0.100 0.000 3.156 161 I HA 0.848 5.018 4.170 -0.000 0.000 0.306 161 I C 1.244 177.338 176.117 -0.040 0.000 1.048 161 I CA 0.312 61.622 61.300 0.016 0.000 1.207 161 I CB 1.001 39.103 38.000 0.169 0.000 1.456 161 I HN 1.400 nan 8.210 nan 0.000 0.616 162 G N 0.957 109.819 108.800 0.103 0.000 2.258 162 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.233 162 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.233 162 G C 0.978 175.897 174.900 0.031 0.000 1.006 162 G CA 0.173 45.314 45.100 0.069 0.000 0.620 162 G HN 2.098 nan 8.290 nan 0.000 0.511 163 G N 0.832 109.631 108.800 -0.002 0.000 2.614 163 G HA2 -0.392 3.567 3.960 -0.000 0.000 0.303 163 G HA3 -0.392 3.567 3.960 -0.000 0.000 0.303 163 G C 0.848 175.757 174.900 0.014 0.000 1.270 163 G CA 1.042 46.153 45.100 0.018 0.000 0.988 163 G HN 1.077 nan 8.290 nan 0.000 0.551 164 N N 1.130 119.849 118.700 0.032 0.000 2.446 164 N HA 0.152 4.891 4.740 -0.000 0.000 0.179 164 N C 2.459 178.000 175.510 0.051 0.000 1.054 164 N CA 1.483 54.554 53.050 0.034 0.000 0.905 164 N CB -0.398 38.096 38.487 0.012 0.000 0.973 164 N HN 0.795 nan 8.380 nan 0.000 0.448 165 A N 2.110 124.967 122.820 0.062 0.000 1.972 165 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 165 A C 2.035 179.663 177.584 0.074 0.000 1.169 165 A CA 1.434 53.518 52.037 0.079 0.000 0.635 165 A CB -0.408 18.654 19.000 0.103 0.000 0.810 165 A HN 0.494 nan 8.150 nan 0.000 0.446 166 K N -0.088 120.344 120.400 0.053 0.000 2.442 166 K HA 0.051 4.371 4.320 -0.000 0.000 0.198 166 K C 1.129 177.794 176.600 0.109 0.000 1.042 166 K CA 1.297 57.617 56.287 0.056 0.000 0.958 166 K CB -0.380 32.111 32.500 -0.014 0.000 0.766 166 K HN 0.462 nan 8.250 nan 0.000 0.474 167 L N 0.867 122.153 121.223 0.104 0.000 2.567 167 L HA 0.246 4.586 4.340 -0.000 0.000 0.225 167 L C 0.918 177.845 176.870 0.095 0.000 1.119 167 L CA -0.524 54.386 54.840 0.116 0.000 0.871 167 L CB -0.064 42.064 42.059 0.115 0.000 1.036 167 L HN 0.164 nan 8.230 nan 0.000 0.459 168 A N 0.225 123.103 122.820 0.097 0.000 2.498 168 A HA 0.451 4.771 4.320 -0.000 0.000 0.239 168 A C 0.894 178.534 177.584 0.092 0.000 1.068 168 A CA 0.814 52.913 52.037 0.104 0.000 0.766 168 A CB 0.555 19.616 19.000 0.102 0.000 1.003 168 A HN 0.329 nan 8.150 nan 0.000 0.497 169 A N 2.338 125.216 122.820 0.097 0.000 2.068 169 A HA 0.482 4.801 4.320 -0.000 0.000 0.206 169 A C 2.047 179.677 177.584 0.076 0.000 1.822 169 A CA 1.030 53.114 52.037 0.077 0.000 0.899 169 A CB -0.937 18.116 19.000 0.088 0.000 1.251 169 A HN 1.374 nan 8.150 nan 0.000 0.599 170 G N -0.616 108.236 108.800 0.087 0.000 2.450 170 G HA2 0.363 4.323 3.960 -0.000 0.000 0.220 170 G HA3 0.363 4.323 3.960 -0.000 0.000 0.220 170 G C 0.961 175.906 174.900 0.074 0.000 1.130 170 G CA 1.290 46.434 45.100 0.073 0.000 0.760 170 G HN 1.876 nan 8.290 nan 0.000 0.557 171 G N -1.569 107.286 108.800 0.092 0.000 2.359 171 G HA2 0.233 4.193 3.960 -0.000 0.000 0.303 171 G HA3 0.233 4.193 3.960 -0.000 0.000 0.303 171 G C -0.915 174.059 174.900 0.124 0.000 1.293 171 G CA -0.205 44.963 45.100 0.113 0.000 0.964 171 G HN 0.545 nan 8.290 nan 0.000 0.531 172 M N 1.409 121.102 119.600 0.155 0.000 2.072 172 M HA 0.435 4.915 4.480 -0.000 0.000 0.331 172 M C -0.576 175.831 176.300 0.179 0.000 1.004 172 M CA -0.893 54.493 55.300 0.145 0.000 0.952 172 M CB 0.712 33.384 32.600 0.120 0.000 1.511 172 M HN 0.508 nan 8.290 nan 0.000 0.422 173 N N 3.487 122.280 118.700 0.155 0.000 2.513 173 N HA 0.642 5.382 4.740 -0.000 0.000 0.268 173 N C -1.022 174.574 175.510 0.143 0.000 1.180 173 N CA 0.095 53.254 53.050 0.182 0.000 0.948 173 N CB 1.406 39.974 38.487 0.136 0.000 1.083 173 N HN 0.753 nan 8.380 nan 0.000 0.455 174 A N 0.202 123.131 122.820 0.182 0.000 2.605 174 A HA 0.831 5.151 4.320 -0.000 0.000 0.294 174 A C -1.608 176.116 177.584 0.233 0.000 1.062 174 A CA -0.606 51.499 52.037 0.113 0.000 0.682 174 A CB 1.193 20.144 19.000 -0.082 0.000 1.278 174 A HN 0.700 nan 8.150 nan 0.000 0.410 175 A N 0.105 123.048 122.820 0.205 0.000 2.520 175 A HA 0.665 4.985 4.320 -0.000 0.000 0.298 175 A C -1.895 175.853 177.584 0.272 0.000 1.051 175 A CA -0.264 51.934 52.037 0.270 0.000 0.690 175 A CB 1.066 20.182 19.000 0.194 0.000 1.281 175 A HN 1.713 nan 8.150 nan 0.000 0.402 176 W N 3.835 125.175 121.300 0.066 0.000 2.282 176 W HA 0.529 5.189 4.660 -0.000 0.000 0.322 176 W C 0.303 176.869 176.519 0.078 0.000 1.011 176 W CA -0.592 56.798 57.345 0.075 0.000 1.392 176 W CB 0.889 30.382 29.460 0.054 0.000 1.215 176 W HN 0.865 nan 8.180 nan 0.000 0.394 177 T N 1.118 115.808 114.554 0.226 0.000 2.874 177 T HA 0.169 4.518 4.350 -0.000 0.000 0.281 177 T C 0.908 175.565 174.700 -0.071 0.000 0.994 177 T CA -0.297 61.848 62.100 0.076 0.000 1.015 177 T CB 1.574 70.565 68.868 0.206 0.000 1.028 177 T HN 0.300 nan 8.240 nan 0.000 0.523 178 D N 0.764 121.123 120.400 -0.069 0.000 2.149 178 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 178 D C 2.118 178.405 176.300 -0.021 0.000 0.990 178 D CA 1.375 55.320 54.000 -0.092 0.000 0.839 178 D CB -0.248 40.517 40.800 -0.057 0.000 0.948 178 D HN 0.617 nan 8.370 nan 0.000 0.460 179 Q N 0.381 120.226 119.800 0.075 0.000 2.124 179 Q HA -0.100 4.239 4.340 -0.000 0.000 0.202 179 Q C 2.195 178.244 176.000 0.081 0.000 0.977 179 Q CA 1.065 56.935 55.803 0.110 0.000 0.850 179 Q CB -0.181 28.700 28.738 0.239 0.000 0.901 179 Q HN 0.413 nan 8.270 nan 0.000 0.429 180 Q N 0.201 120.080 119.800 0.132 0.000 2.079 180 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 180 Q C 1.898 177.971 176.000 0.122 0.000 0.974 180 Q CA 1.166 57.047 55.803 0.130 0.000 0.840 180 Q CB -0.010 28.909 28.738 0.301 0.000 0.898 180 Q HN 0.256 nan 8.270 nan 0.000 0.430 181 K N 0.400 120.821 120.400 0.035 0.000 2.063 181 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 181 K C 2.008 178.613 176.600 0.007 0.000 1.048 181 K CA 1.277 57.553 56.287 -0.018 0.000 0.928 181 K CB -0.209 32.139 32.500 -0.253 0.000 0.713 181 K HN 0.149 nan 8.250 nan 0.000 0.442 182 A N 1.006 123.823 122.820 -0.005 0.000 2.125 182 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 182 A C 1.553 179.148 177.584 0.018 0.000 1.156 182 A CA 1.331 53.370 52.037 0.003 0.000 0.671 182 A CB -0.009 18.992 19.000 0.001 0.000 0.794 182 A HN 0.031 nan 8.150 nan 0.000 0.459 183 K N -0.454 119.964 120.400 0.030 0.000 2.399 183 K HA 0.138 4.458 4.320 -0.000 0.000 0.204 183 K C -0.354 176.274 176.600 0.048 0.000 1.023 183 K CA 0.055 56.359 56.287 0.028 0.000 1.127 183 K CB 0.140 32.647 32.500 0.011 0.000 0.856 183 K HN 0.580 nan 8.250 nan 0.000 0.514 184 K N 0.300 120.742 120.400 0.069 0.000 3.129 184 K HA -0.193 4.127 4.320 -0.000 0.000 0.273 184 K C -0.450 176.219 176.600 0.115 0.000 1.123 184 K CA 0.464 56.805 56.287 0.089 0.000 0.800 184 K CB -1.603 30.931 32.500 0.057 0.000 1.238 184 K HN 0.020 nan 8.250 nan 0.000 0.492 185 I N 0.737 121.404 120.570 0.162 0.000 2.392 185 I HA 0.153 4.323 4.170 -0.000 0.000 0.295 185 I C 0.573 176.863 176.117 0.289 0.000 0.985 185 I CA -0.001 61.398 61.300 0.165 0.000 1.221 185 I CB 1.953 40.030 38.000 0.128 0.000 1.366 185 I HN -0.059 nan 8.210 nan 0.000 0.467 186 T N 4.736 119.336 114.554 0.076 0.000 2.758 186 T HA 0.517 4.867 4.350 -0.000 0.000 0.285 186 T C -0.724 173.702 174.700 -0.456 0.000 0.981 186 T CA -0.393 61.578 62.100 -0.214 0.000 0.965 186 T CB 0.865 69.615 68.868 -0.198 0.000 0.927 186 T HN 0.530 nan 8.240 nan 0.000 0.448 187 D N 1.030 120.801 120.400 -1.047 0.000 2.664 187 D HA 0.693 5.332 4.640 -0.000 0.000 0.292 187 D C -1.203 174.721 176.300 -0.627 0.000 1.214 187 D CA -0.358 53.306 54.000 -0.560 0.000 0.932 187 D CB 2.156 42.866 40.800 -0.150 0.000 1.420 187 D HN 0.566 nan 8.370 nan 0.000 0.471 188 S N -0.910 114.662 115.700 -0.212 0.000 2.547 188 S HA 0.538 5.008 4.470 -0.000 0.000 0.270 188 S C -2.534 172.095 174.600 0.047 0.000 1.150 188 S CA -0.937 57.223 58.200 -0.067 0.000 0.850 188 S CB 2.124 65.263 63.200 -0.103 0.000 1.118 188 S HN 0.222 nan 8.310 nan 0.000 0.461 189 P HA -0.035 nan 4.420 nan 0.000 0.218 189 P C 0.915 178.276 177.300 0.102 0.000 1.148 189 P CA 1.309 64.474 63.100 0.108 0.000 0.822 189 P CB 0.018 31.777 31.700 0.099 0.000 0.784 190 E N -0.666 119.569 120.200 0.058 0.000 2.106 190 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 190 E C 1.858 178.527 176.600 0.115 0.000 0.984 190 E CA 0.660 57.096 56.400 0.061 0.000 0.806 190 E CB -1.106 28.596 29.700 0.003 0.000 0.750 190 E HN 0.107 nan 8.360 nan 0.000 0.458 191 L N 0.297 121.556 121.223 0.059 0.000 2.093 191 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 191 L C 2.136 179.055 176.870 0.080 0.000 1.085 191 L CA 1.645 56.514 54.840 0.049 0.000 0.755 191 L CB -0.333 41.719 42.059 -0.011 0.000 0.904 191 L HN 0.227 nan 8.230 nan 0.000 0.435 192 M N -1.986 117.674 119.600 0.101 0.000 2.132 192 M HA -0.231 4.249 4.480 -0.000 0.000 0.263 192 M C 2.230 178.606 176.300 0.127 0.000 1.065 192 M CA 1.915 57.279 55.300 0.107 0.000 1.122 192 M CB -0.331 32.341 32.600 0.121 0.000 1.365 192 M HN 0.312 nan 8.290 nan 0.000 0.411 193 F N 1.460 121.425 119.950 0.025 0.000 2.095 193 F HA -0.278 4.249 4.527 -0.000 0.000 0.298 193 F C 2.415 178.222 175.800 0.012 0.000 1.104 193 F CA 2.501 60.513 58.000 0.020 0.000 1.232 193 F CB -0.503 38.507 39.000 0.016 0.000 0.987 193 F HN 0.402 nan 8.300 nan 0.000 0.475 194 E N -0.150 120.163 120.200 0.187 0.000 2.072 194 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 194 E C 1.709 178.289 176.600 -0.032 0.000 0.985 194 E CA 1.601 58.040 56.400 0.065 0.000 0.801 194 E CB -0.450 29.328 29.700 0.130 0.000 0.750 194 E HN 0.397 nan 8.360 nan 0.000 0.452 195 D N 0.365 120.761 120.400 -0.006 0.000 2.149 195 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 195 D C 1.919 178.185 176.300 -0.057 0.000 0.990 195 D CA 1.770 55.757 54.000 -0.022 0.000 0.839 195 D CB -0.439 40.362 40.800 0.001 0.000 0.948 195 D HN 0.226 nan 8.370 nan 0.000 0.460 196 T N 0.922 115.426 114.554 -0.083 0.000 2.770 196 T HA -0.078 4.272 4.350 -0.000 0.000 0.263 196 T C 1.983 176.579 174.700 -0.172 0.000 1.039 196 T CA 0.754 62.794 62.100 -0.102 0.000 1.142 196 T CB -0.020 68.794 68.868 -0.090 0.000 0.868 196 T HN 0.044 nan 8.240 nan 0.000 0.435 197 M N 1.219 120.634 119.600 -0.308 0.000 2.108 197 M HA -0.061 4.419 4.480 -0.000 0.000 0.261 197 M C 2.257 178.454 176.300 -0.171 0.000 1.066 197 M CA 1.587 56.702 55.300 -0.309 0.000 1.107 197 M CB -0.985 31.339 32.600 -0.460 0.000 1.356 197 M HN 0.193 nan 8.290 nan 0.000 0.406 198 K N -0.034 120.290 120.400 -0.127 0.000 2.097 198 K HA -0.069 4.250 4.320 -0.000 0.000 0.205 198 K C 2.018 178.576 176.600 -0.070 0.000 1.050 198 K CA 1.600 57.841 56.287 -0.077 0.000 0.938 198 K CB -0.462 32.008 32.500 -0.049 0.000 0.718 198 K HN 0.326 nan 8.250 nan 0.000 0.442 199 G N -0.182 108.576 108.800 -0.069 0.000 2.432 199 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.219 199 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.219 199 G C 1.299 176.158 174.900 -0.068 0.000 1.135 199 G CA 0.703 45.769 45.100 -0.057 0.000 0.767 199 G HN 0.461 nan 8.290 nan 0.000 0.550 200 G N -0.952 107.795 108.800 -0.088 0.000 3.314 200 G HA2 0.333 4.293 3.960 -0.000 0.000 0.238 200 G HA3 0.333 4.293 3.960 -0.000 0.000 0.238 200 G C 0.586 175.402 174.900 -0.140 0.000 1.184 200 G CA 0.315 45.346 45.100 -0.114 0.000 0.806 200 G HN 0.477 nan 8.290 nan 0.000 0.536 201 Q N -0.515 119.223 119.800 -0.105 0.000 2.494 201 Q HA -0.209 4.131 4.340 -0.000 0.000 0.266 201 Q C 0.439 176.384 176.000 -0.091 0.000 1.053 201 Q CA 0.436 56.185 55.803 -0.090 0.000 1.029 201 Q CB -1.456 27.223 28.738 -0.098 0.000 1.423 201 Q HN 0.529 nan 8.270 nan 0.000 0.516 202 N N -1.082 117.557 118.700 -0.101 0.000 2.725 202 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 202 N C 0.254 175.710 175.510 -0.091 0.000 1.103 202 N CA 1.342 54.336 53.050 -0.093 0.000 0.707 202 N CB -0.534 37.919 38.487 -0.057 0.000 1.043 202 N HN 0.405 nan 8.380 nan 0.000 0.553 203 I N -0.021 120.470 120.570 -0.131 0.000 3.035 203 I HA -0.002 4.167 4.170 -0.000 0.000 0.271 203 I C 1.071 177.119 176.117 -0.115 0.000 1.190 203 I CA 0.407 61.623 61.300 -0.140 0.000 1.472 203 I CB -0.543 37.284 38.000 -0.288 0.000 1.116 203 I HN 0.155 nan 8.210 nan 0.000 0.443 204 N N 2.656 121.279 118.700 -0.130 0.000 2.395 204 N HA -0.099 4.640 4.740 -0.000 0.000 0.246 204 N C 0.107 175.572 175.510 -0.075 0.000 1.246 204 N CA 0.111 53.093 53.050 -0.114 0.000 0.879 204 N CB 0.659 39.058 38.487 -0.146 0.000 1.098 204 N HN 0.083 nan 8.380 nan 0.000 0.444 205 D N 1.663 122.030 120.400 -0.054 0.000 2.346 205 D HA 0.083 4.722 4.640 -0.000 0.000 0.260 205 D C -1.616 174.694 176.300 0.017 0.000 1.252 205 D CA -2.020 51.973 54.000 -0.013 0.000 0.895 205 D CB 0.976 41.771 40.800 -0.009 0.000 1.097 205 D HN 0.275 nan 8.370 nan 0.000 0.489 206 P HA -0.114 nan 4.420 nan 0.000 0.218 206 P C 0.910 178.349 177.300 0.233 0.000 1.148 206 P CA 1.212 64.420 63.100 0.179 0.000 0.822 206 P CB 0.218 32.051 31.700 0.221 0.000 0.784 207 A N -1.083 121.818 122.820 0.134 0.000 1.969 207 A HA -0.122 4.197 4.320 -0.000 0.000 0.218 207 A C 1.984 179.645 177.584 0.127 0.000 1.169 207 A CA 1.224 53.330 52.037 0.115 0.000 0.635 207 A CB -1.381 17.665 19.000 0.076 0.000 0.810 207 A HN 0.064 nan 8.150 nan 0.000 0.445 208 L N -0.456 120.841 121.223 0.124 0.000 2.072 208 L HA -0.058 4.281 4.340 -0.000 0.000 0.205 208 L C 2.561 179.542 176.870 0.186 0.000 1.079 208 L CA 1.301 56.253 54.840 0.187 0.000 0.752 208 L CB -0.892 41.210 42.059 0.073 0.000 0.906 208 L HN 0.214 nan 8.230 nan 0.000 0.436 209 V N -0.247 119.741 119.914 0.122 0.000 2.427 209 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 209 V C 2.557 178.818 176.094 0.277 0.000 1.051 209 V CA 1.544 63.913 62.300 0.115 0.000 1.048 209 V CB -0.691 31.084 31.823 -0.080 0.000 0.666 209 V HN 0.490 nan 8.190 nan 0.000 0.456 210 K N 0.208 120.820 120.400 0.353 0.000 2.103 210 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 210 K C 2.074 178.718 176.600 0.074 0.000 1.048 210 K CA 1.595 58.017 56.287 0.225 0.000 0.930 210 K CB -0.156 32.389 32.500 0.075 0.000 0.716 210 K HN 0.351 nan 8.250 nan 0.000 0.444 211 V N 1.636 121.542 119.914 -0.013 0.000 2.358 211 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 211 V C 2.349 178.245 176.094 -0.329 0.000 1.047 211 V CA 1.403 63.517 62.300 -0.310 0.000 1.035 211 V CB -0.364 31.161 31.823 -0.497 0.000 0.658 211 V HN 0.334 nan 8.190 nan 0.000 0.452 212 L N 0.878 122.043 121.223 -0.096 0.000 1.990 212 L HA -0.221 4.119 4.340 -0.000 0.000 0.213 212 L C 2.746 179.655 176.870 0.065 0.000 1.072 212 L CA 2.761 57.612 54.840 0.018 0.000 0.755 212 L CB -0.666 41.472 42.059 0.133 0.000 0.889 212 L HN 0.553 nan 8.230 nan 0.000 0.432 213 S N -1.694 114.077 115.700 0.119 0.000 2.345 213 S HA -0.174 4.296 4.470 -0.000 0.000 0.219 213 S C 2.109 176.783 174.600 0.124 0.000 1.031 213 S CA 1.121 59.409 58.200 0.146 0.000 0.984 213 S CB -1.220 62.113 63.200 0.222 0.000 0.874 213 S HN 0.637 nan 8.310 nan 0.000 0.451 214 S N 1.476 117.245 115.700 0.116 0.000 2.423 214 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 214 S C 1.552 176.266 174.600 0.189 0.000 1.014 214 S CA 0.882 59.162 58.200 0.134 0.000 0.965 214 S CB -1.060 62.218 63.200 0.128 0.000 0.785 214 S HN 0.796 nan 8.310 nan 0.000 0.495 215 H N 1.063 120.109 119.070 -0.041 0.000 2.539 215 H HA 0.195 4.751 4.556 -0.000 0.000 0.269 215 H C 2.307 177.612 175.328 -0.038 0.000 0.980 215 H CA 0.389 56.394 56.048 -0.071 0.000 1.152 215 H CB 0.266 29.939 29.762 -0.149 0.000 1.407 215 H HN 0.693 nan 8.280 nan 0.000 0.564 216 S N 1.230 117.000 115.700 0.117 0.000 2.368 216 S HA -0.211 4.259 4.470 -0.000 0.000 0.225 216 S C 2.013 176.642 174.600 0.047 0.000 1.030 216 S CA 1.122 59.370 58.200 0.081 0.000 0.999 216 S CB -0.070 63.183 63.200 0.089 0.000 0.844 216 S HN 0.360 nan 8.310 nan 0.000 0.459 217 K N 1.264 121.695 120.400 0.052 0.000 2.026 217 K HA -0.183 4.136 4.320 -0.000 0.000 0.208 217 K C 1.549 178.160 176.600 0.019 0.000 1.048 217 K CA 1.817 58.121 56.287 0.028 0.000 0.929 217 K CB -0.419 32.111 32.500 0.050 0.000 0.713 217 K HN 0.254 nan 8.250 nan 0.000 0.439 218 D N 0.278 120.684 120.400 0.010 0.000 2.149 218 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 218 D C 1.957 178.291 176.300 0.056 0.000 0.990 218 D CA 1.105 55.104 54.000 -0.002 0.000 0.839 218 D CB -0.118 40.627 40.800 -0.092 0.000 0.948 218 D HN 0.170 nan 8.370 nan 0.000 0.460 219 S N -0.273 115.464 115.700 0.061 0.000 2.383 219 S HA -0.081 4.389 4.470 -0.000 0.000 0.227 219 S C 2.289 176.987 174.600 0.164 0.000 1.026 219 S CA 0.357 58.640 58.200 0.138 0.000 0.981 219 S CB -0.031 63.235 63.200 0.109 0.000 0.818 219 S HN 0.086 nan 8.310 nan 0.000 0.472 220 V N 2.383 122.332 119.914 0.059 0.000 2.343 220 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 220 V C 2.017 178.145 176.094 0.055 0.000 1.051 220 V CA 1.711 64.015 62.300 0.006 0.000 1.036 220 V CB -0.639 31.096 31.823 -0.146 0.000 0.654 220 V HN 0.381 nan 8.190 nan 0.000 0.451 221 D N -1.333 119.111 120.400 0.073 0.000 2.117 221 D HA -0.203 4.437 4.640 -0.000 0.000 0.197 221 D C 1.724 178.110 176.300 0.144 0.000 0.987 221 D CA 1.223 55.273 54.000 0.083 0.000 0.829 221 D CB -0.250 40.590 40.800 0.067 0.000 0.961 221 D HN 0.613 nan 8.370 nan 0.000 0.460 222 W N 1.193 122.482 121.300 -0.019 0.000 2.355 222 W HA -0.124 4.536 4.660 -0.000 0.000 0.309 222 W C 2.123 178.636 176.519 -0.010 0.000 1.206 222 W CA 1.143 58.480 57.345 -0.013 0.000 1.284 222 W CB -0.248 29.206 29.460 -0.010 0.000 1.145 222 W HN -0.160 nan 8.180 nan 0.000 0.502 223 M N -0.338 119.300 119.600 0.063 0.000 2.132 223 M HA -0.152 4.328 4.480 -0.000 0.000 0.263 223 M C 1.842 178.081 176.300 -0.102 0.000 1.065 223 M CA 1.991 57.225 55.300 -0.110 0.000 1.122 223 M CB -1.909 30.685 32.600 -0.010 0.000 1.365 223 M HN -0.078 nan 8.290 nan 0.000 0.411 224 T N 1.362 115.904 114.554 -0.020 0.000 2.708 224 T HA -0.075 4.274 4.350 -0.000 0.000 0.266 224 T C 1.881 176.557 174.700 -0.040 0.000 1.037 224 T CA 1.717 63.813 62.100 -0.007 0.000 1.146 224 T CB -0.338 68.544 68.868 0.023 0.000 0.865 224 T HN 0.500 nan 8.240 nan 0.000 0.435 225 A N 1.134 123.924 122.820 -0.050 0.000 2.024 225 A HA 0.005 4.325 4.320 -0.000 0.000 0.220 225 A C 2.159 179.669 177.584 -0.123 0.000 1.164 225 A CA 1.271 53.270 52.037 -0.064 0.000 0.643 225 A CB -0.644 18.336 19.000 -0.033 0.000 0.806 225 A HN 0.482 nan 8.150 nan 0.000 0.451 226 M N -1.583 117.892 119.600 -0.209 0.000 2.618 226 M HA 0.145 4.625 4.480 -0.000 0.000 0.240 226 M C 1.285 177.486 176.300 -0.165 0.000 1.123 226 M CA 0.865 56.017 55.300 -0.246 0.000 1.060 226 M CB 0.285 32.636 32.600 -0.415 0.000 1.535 226 M HN 0.646 nan 8.290 nan 0.000 0.507 227 G N 0.204 108.941 108.800 -0.106 0.000 2.192 227 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.193 227 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.193 227 G C 0.066 174.962 174.900 -0.007 0.000 0.999 227 G CA -0.144 44.924 45.100 -0.053 0.000 0.659 227 G HN 0.603 nan 8.290 nan 0.000 0.503 228 A N 0.107 122.913 122.820 -0.023 0.000 2.322 228 A HA 0.591 4.911 4.320 -0.000 0.000 0.269 228 A C -0.033 177.673 177.584 0.203 0.000 1.094 228 A CA 0.338 52.428 52.037 0.089 0.000 0.807 228 A CB 0.704 19.695 19.000 -0.015 0.000 1.047 228 A HN 0.353 nan 8.150 nan 0.000 0.487 229 D N 1.769 122.391 120.400 0.370 0.000 2.428 229 D HA 0.400 5.040 4.640 -0.000 0.000 0.221 229 D C -0.437 175.946 176.300 0.138 0.000 1.123 229 D CA 0.043 54.123 54.000 0.135 0.000 0.869 229 D CB 0.201 40.977 40.800 -0.039 0.000 1.032 229 D HN 0.339 nan 8.370 nan 0.000 0.506 230 L N 3.621 124.924 121.223 0.134 0.000 3.168 230 L HA 0.172 4.512 4.340 -0.000 0.000 0.277 230 L C 1.643 178.628 176.870 0.191 0.000 1.308 230 L CA -0.143 54.800 54.840 0.171 0.000 0.976 230 L CB 0.528 42.687 42.059 0.166 0.000 1.383 230 L HN 0.390 nan 8.230 nan 0.000 0.572 231 T N -5.703 108.913 114.554 0.102 0.000 3.057 231 T HA 0.023 4.373 4.350 -0.000 0.000 0.254 231 T C 0.543 175.259 174.700 0.027 0.000 1.094 231 T CA -0.129 62.016 62.100 0.074 0.000 1.088 231 T CB 0.125 69.017 68.868 0.040 0.000 0.934 231 T HN 0.148 nan 8.240 nan 0.000 0.497 232 D N 1.116 121.525 120.400 0.015 0.000 2.308 232 D HA 0.418 5.058 4.640 -0.000 0.000 0.251 232 D C -1.005 175.258 176.300 -0.062 0.000 1.127 232 D CA -0.239 53.749 54.000 -0.019 0.000 0.876 232 D CB 1.275 42.066 40.800 -0.015 0.000 1.176 232 D HN 0.066 nan 8.370 nan 0.000 0.446 233 V N 3.555 123.407 119.914 -0.104 0.000 2.447 233 V HA 0.707 4.826 4.120 -0.000 0.000 0.292 233 V C 0.780 176.814 176.094 -0.100 0.000 1.021 233 V CA -0.743 61.439 62.300 -0.197 0.000 0.850 233 V CB 1.397 33.006 31.823 -0.358 0.000 1.005 233 V HN 0.639 nan 8.190 nan 0.000 0.426 234 G N 3.181 111.943 108.800 -0.063 0.000 2.597 234 G HA2 0.710 4.670 3.960 -0.000 0.000 0.317 234 G HA3 0.710 4.670 3.960 -0.000 0.000 0.317 234 G C -0.901 173.990 174.900 -0.014 0.000 1.230 234 G CA -0.866 44.217 45.100 -0.028 0.000 0.996 234 G HN 0.590 nan 8.290 nan 0.000 0.490 235 M N 0.735 120.331 119.600 -0.006 0.000 2.318 235 M HA 0.687 5.167 4.480 -0.000 0.000 0.347 235 M C -0.507 175.793 176.300 -0.000 0.000 1.175 235 M CA -0.371 54.929 55.300 -0.000 0.000 1.075 235 M CB 1.259 33.859 32.600 0.000 0.000 1.614 235 M HN 0.334 nan 8.290 nan 0.000 0.456 236 M N 2.209 121.810 119.600 0.001 0.000 2.755 236 M HA 0.557 5.036 4.480 -0.000 0.000 0.298 236 M C 0.212 176.500 176.300 -0.021 0.000 1.251 236 M CA -0.743 54.551 55.300 -0.009 0.000 0.817 236 M CB 1.396 33.996 32.600 -0.000 0.000 1.760 236 M HN 0.856 nan 8.290 nan 0.000 0.473 237 G N -0.468 108.307 108.800 -0.042 0.000 2.491 237 G HA2 0.403 4.363 3.960 -0.000 0.000 0.242 237 G HA3 0.403 4.363 3.960 -0.000 0.000 0.242 237 G C 0.803 175.682 174.900 -0.037 0.000 1.266 237 G CA 0.417 45.489 45.100 -0.047 0.000 0.844 237 G HN 1.157 nan 8.290 nan 0.000 0.571 238 G N -0.568 108.215 108.800 -0.028 0.000 2.160 238 G HA2 0.189 4.149 3.960 -0.000 0.000 0.251 238 G HA3 0.189 4.149 3.960 -0.000 0.000 0.251 238 G C 0.450 175.342 174.900 -0.013 0.000 1.008 238 G CA 0.645 45.731 45.100 -0.023 0.000 0.724 238 G HN 1.897 nan 8.290 nan 0.000 0.514 239 A N -0.653 122.163 122.820 -0.007 0.000 2.340 239 A HA 0.873 5.193 4.320 -0.000 0.000 0.331 239 A C 1.196 178.781 177.584 0.001 0.000 1.140 239 A CA 0.783 52.821 52.037 0.003 0.000 0.801 239 A CB 1.307 20.314 19.000 0.012 0.000 1.234 239 A HN 0.689 nan 8.150 nan 0.000 0.469 240 S N -0.558 115.143 115.700 0.001 0.000 2.461 240 S HA 0.156 4.625 4.470 -0.000 0.000 0.228 240 S C 0.783 175.379 174.600 -0.007 0.000 1.005 240 S CA 1.152 59.349 58.200 -0.005 0.000 0.942 240 S CB -0.497 62.698 63.200 -0.009 0.000 0.776 240 S HN 1.423 nan 8.310 nan 0.000 0.514 241 V N -1.175 118.737 119.914 -0.003 0.000 3.206 241 V HA 0.582 4.702 4.120 -0.000 0.000 0.305 241 V C -1.563 174.535 176.094 0.008 0.000 1.257 241 V CA -1.679 60.619 62.300 -0.002 0.000 1.057 241 V CB 1.119 32.934 31.823 -0.015 0.000 1.075 241 V HN -0.121 nan 8.190 nan 0.000 0.443 242 N N 2.324 121.028 118.700 0.005 0.000 2.434 242 N HA 0.349 5.089 4.740 -0.000 0.000 0.268 242 N C 0.647 176.159 175.510 0.003 0.000 1.256 242 N CA 0.560 53.609 53.050 -0.001 0.000 0.914 242 N CB 0.127 38.605 38.487 -0.015 0.000 1.088 242 N HN 0.857 nan 8.380 nan 0.000 0.478 243 R N 0.524 121.037 120.500 0.020 0.000 2.504 243 R HA 0.391 4.731 4.340 -0.000 0.000 0.396 243 R C -0.672 175.714 176.300 0.143 0.000 0.896 243 R CA -0.477 55.667 56.100 0.074 0.000 1.152 243 R CB 0.082 30.466 30.300 0.140 0.000 1.681 243 R HN 0.294 nan 8.270 nan 0.000 0.537 244 A N 2.173 125.033 122.820 0.068 0.000 2.316 244 A HA 0.355 4.675 4.320 -0.000 0.000 0.311 244 A C -0.808 176.833 177.584 0.094 0.000 1.339 244 A CA -0.492 51.620 52.037 0.125 0.000 0.960 244 A CB -0.141 18.906 19.000 0.077 0.000 1.152 244 A HN 0.410 nan 8.150 nan 0.000 0.547 245 H N 2.961 122.071 119.070 0.067 0.000 2.487 245 H HA 0.606 5.162 4.556 -0.000 0.000 0.333 245 H C 0.294 175.662 175.328 0.066 0.000 1.114 245 H CA -0.378 55.709 56.048 0.065 0.000 1.310 245 H CB 1.293 31.100 29.762 0.076 0.000 1.462 245 H HN 0.858 nan 8.280 nan 0.000 0.516 246 R N 1.609 122.206 120.500 0.161 0.000 2.747 246 R HA 0.379 4.718 4.340 -0.000 0.000 0.272 246 R C -3.672 172.661 176.300 0.055 0.000 1.032 246 R CA -2.159 54.006 56.100 0.108 0.000 0.896 246 R CB 0.540 30.883 30.300 0.073 0.000 1.253 246 R HN 0.261 nan 8.270 nan 0.000 0.461 247 P HA 0.044 nan 4.420 nan 0.000 0.269 247 P C -0.466 176.795 177.300 -0.065 0.000 1.215 247 P CA 0.235 63.276 63.100 -0.100 0.000 0.780 247 P CB 0.321 31.867 31.700 -0.257 0.000 0.898 248 T N 2.340 116.854 114.554 -0.067 0.000 2.777 248 T HA 0.177 4.526 4.350 -0.000 0.000 0.273 248 T C 1.461 176.133 174.700 -0.047 0.000 1.016 248 T CA 1.957 64.029 62.100 -0.046 0.000 1.156 248 T CB -0.827 68.013 68.868 -0.046 0.000 1.019 248 T HN 0.857 nan 8.240 nan 0.000 0.503 249 G N 2.419 111.199 108.800 -0.035 0.000 2.217 249 G HA2 0.002 3.961 3.960 -0.000 0.000 0.246 249 G HA3 0.002 3.961 3.960 -0.000 0.000 0.246 249 G C 0.866 175.743 174.900 -0.039 0.000 0.990 249 G CA 0.235 45.314 45.100 -0.035 0.000 0.627 249 G HN 2.059 nan 8.290 nan 0.000 0.522 250 G N -0.634 108.143 108.800 -0.037 0.000 2.164 250 G HA2 0.316 4.276 3.960 -0.000 0.000 0.212 250 G HA3 0.316 4.276 3.960 -0.000 0.000 0.212 250 G C 0.667 175.542 174.900 -0.042 0.000 1.031 250 G CA 0.941 46.020 45.100 -0.034 0.000 0.730 250 G HN 2.242 nan 8.290 nan 0.000 0.501 251 A N -0.219 122.573 122.820 -0.048 0.000 2.296 251 A HA 0.812 5.132 4.320 -0.000 0.000 0.264 251 A C 1.355 178.924 177.584 -0.025 0.000 1.097 251 A CA 0.607 52.613 52.037 -0.052 0.000 0.811 251 A CB 0.304 19.264 19.000 -0.068 0.000 1.072 251 A HN 1.890 nan 8.150 nan 0.000 0.495 252 G N -1.190 107.600 108.800 -0.016 0.000 2.491 252 G HA2 0.346 4.306 3.960 -0.000 0.000 0.238 252 G HA3 0.346 4.306 3.960 -0.000 0.000 0.238 252 G C 0.741 175.680 174.900 0.066 0.000 1.277 252 G CA 0.285 45.398 45.100 0.022 0.000 0.851 252 G HN 1.190 nan 8.290 nan 0.000 0.573 253 V N 2.798 122.766 119.914 0.090 0.000 2.788 253 V HA 0.084 4.204 4.120 -0.000 0.000 0.251 253 V C 2.378 178.558 176.094 0.143 0.000 1.068 253 V CA 2.480 64.860 62.300 0.133 0.000 1.090 253 V CB -0.535 31.363 31.823 0.126 0.000 0.710 253 V HN 0.809 nan 8.190 nan 0.000 0.467 254 G N -0.170 108.698 108.800 0.114 0.000 2.464 254 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.214 254 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.214 254 G C 1.758 176.714 174.900 0.094 0.000 1.218 254 G CA 0.909 46.069 45.100 0.100 0.000 0.794 254 G HN 0.671 nan 8.290 nan 0.000 0.542 255 A N -0.247 122.642 122.820 0.115 0.000 1.972 255 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 255 A C 2.096 179.737 177.584 0.096 0.000 1.169 255 A CA 1.915 54.019 52.037 0.111 0.000 0.635 255 A CB -0.817 18.277 19.000 0.157 0.000 0.810 255 A HN 0.615 nan 8.150 nan 0.000 0.446 256 H N -0.483 118.604 119.070 0.029 0.000 2.293 256 H HA -0.091 4.465 4.556 -0.000 0.000 0.300 256 H C 2.053 177.379 175.328 -0.004 0.000 1.082 256 H CA 1.998 58.053 56.048 0.012 0.000 1.308 256 H CB 0.004 29.777 29.762 0.017 0.000 1.375 256 H HN 0.225 nan 8.280 nan 0.000 0.495 257 V N 0.758 120.583 119.914 -0.150 0.000 2.343 257 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 257 V C 2.878 178.868 176.094 -0.172 0.000 1.051 257 V CA 1.467 63.656 62.300 -0.185 0.000 1.036 257 V CB -0.399 31.410 31.823 -0.024 0.000 0.654 257 V HN 0.279 nan 8.190 nan 0.000 0.451 258 V N -0.455 119.396 119.914 -0.105 0.000 2.427 258 V HA -0.286 3.833 4.120 -0.000 0.000 0.248 258 V C 2.408 178.361 176.094 -0.234 0.000 1.051 258 V CA 2.122 64.329 62.300 -0.155 0.000 1.048 258 V CB -0.642 31.139 31.823 -0.071 0.000 0.666 258 V HN 0.578 nan 8.190 nan 0.000 0.456 259 Q N 0.255 119.961 119.800 -0.157 0.000 2.084 259 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 259 Q C 2.058 177.977 176.000 -0.135 0.000 0.978 259 Q CA 2.212 57.950 55.803 -0.109 0.000 0.844 259 Q CB -0.525 28.187 28.738 -0.044 0.000 0.898 259 Q HN 0.449 nan 8.270 nan 0.000 0.426 260 V N 0.314 120.084 119.914 -0.240 0.000 2.343 260 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 260 V C 2.301 178.242 176.094 -0.256 0.000 1.051 260 V CA 1.720 63.869 62.300 -0.252 0.000 1.036 260 V CB -0.569 31.050 31.823 -0.340 0.000 0.654 260 V HN 0.379 nan 8.190 nan 0.000 0.451 261 L N -1.273 119.769 121.223 -0.302 0.000 2.046 261 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 261 L C 2.496 179.088 176.870 -0.463 0.000 1.077 261 L CA 2.102 56.733 54.840 -0.347 0.000 0.747 261 L CB -0.724 41.139 42.059 -0.327 0.000 0.896 261 L HN 0.418 nan 8.230 nan 0.000 0.432 262 Y N 1.199 121.050 120.300 -0.748 0.000 2.128 262 Y HA -0.312 4.238 4.550 -0.000 0.000 0.284 262 Y C 2.295 178.058 175.900 -0.228 0.000 1.154 262 Y CA 1.876 59.622 58.100 -0.591 0.000 1.149 262 Y CB -0.263 37.927 38.460 -0.449 0.000 0.976 262 Y HN 0.216 nan 8.280 nan 0.000 0.505 263 D N -0.101 120.190 120.400 -0.182 0.000 2.123 263 D HA -0.210 4.430 4.640 -0.000 0.000 0.196 263 D C 1.813 177.981 176.300 -0.220 0.000 0.992 263 D CA 1.425 55.308 54.000 -0.196 0.000 0.833 263 D CB -0.449 40.299 40.800 -0.087 0.000 0.954 263 D HN 0.480 nan 8.370 nan 0.000 0.455 264 N N 0.239 118.818 118.700 -0.201 0.000 2.270 264 N HA -0.065 4.675 4.740 -0.000 0.000 0.181 264 N C 1.714 177.149 175.510 -0.124 0.000 1.016 264 N CA 0.863 53.815 53.050 -0.163 0.000 0.870 264 N CB 0.127 38.495 38.487 -0.197 0.000 0.979 264 N HN 0.086 nan 8.380 nan 0.000 0.431 265 A N 1.001 123.749 122.820 -0.119 0.000 1.858 265 A HA -0.086 4.233 4.320 -0.000 0.000 0.216 265 A C 2.498 180.022 177.584 -0.100 0.000 1.190 265 A CA 1.245 53.266 52.037 -0.027 0.000 0.617 265 A CB -0.848 18.242 19.000 0.150 0.000 0.827 265 A HN 0.083 nan 8.150 nan 0.000 0.443 266 V N 0.463 120.226 119.914 -0.252 0.000 2.332 266 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 266 V C 2.538 178.552 176.094 -0.134 0.000 1.055 266 V CA 2.422 64.579 62.300 -0.238 0.000 1.038 266 V CB -0.740 30.844 31.823 -0.398 0.000 0.651 266 V HN 0.694 nan 8.190 nan 0.000 0.450 267 K N 0.353 120.676 120.400 -0.128 0.000 2.103 267 K HA -0.187 4.132 4.320 -0.000 0.000 0.207 267 K C 2.031 178.599 176.600 -0.053 0.000 1.048 267 K CA 1.602 57.840 56.287 -0.081 0.000 0.930 267 K CB -0.083 32.367 32.500 -0.083 0.000 0.716 267 K HN 0.388 nan 8.250 nan 0.000 0.444 268 R N 0.272 120.745 120.500 -0.045 0.000 2.356 268 R HA 0.096 4.435 4.340 -0.000 0.000 0.234 268 R C -0.141 176.153 176.300 -0.010 0.000 0.929 268 R CA 0.171 56.260 56.100 -0.018 0.000 1.084 268 R CB -0.130 30.170 30.300 -0.000 0.000 1.105 268 R HN 0.287 nan 8.270 nan 0.000 0.515 269 N N 0.823 119.510 118.700 -0.022 0.000 2.727 269 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 269 N C -0.961 174.551 175.510 0.004 0.000 1.048 269 N CA 0.420 53.463 53.050 -0.011 0.000 0.714 269 N CB -0.816 37.668 38.487 -0.004 0.000 0.959 269 N HN 0.279 nan 8.380 nan 0.000 0.544 270 I N -0.005 120.570 120.570 0.008 0.000 2.496 270 I HA 0.001 4.171 4.170 -0.000 0.000 0.285 270 I C 0.799 176.938 176.117 0.035 0.000 1.080 270 I CA -0.193 61.125 61.300 0.030 0.000 1.404 270 I CB 0.480 38.511 38.000 0.051 0.000 1.403 270 I HN 0.168 nan 8.210 nan 0.000 0.539 271 D N 7.426 127.848 120.400 0.038 0.000 2.348 271 D HA 0.109 4.749 4.640 -0.000 0.000 0.259 271 D C -0.877 175.453 176.300 0.050 0.000 1.296 271 D CA -0.196 53.831 54.000 0.047 0.000 0.931 271 D CB 0.464 41.293 40.800 0.049 0.000 1.067 271 D HN 0.170 nan 8.370 nan 0.000 0.503 272 L N 4.782 126.043 121.223 0.063 0.000 2.287 272 L HA 0.460 4.799 4.340 -0.000 0.000 0.287 272 L C -0.696 176.220 176.870 0.077 0.000 1.022 272 L CA -0.440 54.437 54.840 0.062 0.000 0.814 272 L CB 1.060 43.186 42.059 0.112 0.000 1.217 272 L HN 0.195 nan 8.230 nan 0.000 0.420 273 R N 6.235 126.774 120.500 0.065 0.000 2.360 273 R HA 0.567 4.907 4.340 -0.000 0.000 0.318 273 R C -0.732 175.613 176.300 0.076 0.000 0.950 273 R CA -0.876 55.276 56.100 0.086 0.000 0.837 273 R CB 1.522 31.887 30.300 0.109 0.000 1.165 273 R HN 0.526 nan 8.270 nan 0.000 0.458 274 M N 1.518 121.173 119.600 0.092 0.000 2.267 274 M HA 0.177 4.657 4.480 -0.000 0.000 0.303 274 M C 0.729 177.090 176.300 0.102 0.000 1.164 274 M CA -0.371 54.981 55.300 0.087 0.000 1.060 274 M CB 0.198 32.856 32.600 0.097 0.000 1.455 274 M HN 0.590 nan 8.290 nan 0.000 0.483 275 N N -0.068 118.684 118.700 0.087 0.000 2.721 275 N HA -0.142 4.598 4.740 -0.000 0.000 0.249 275 N C -0.943 174.578 175.510 0.019 0.000 1.072 275 N CA 0.795 53.882 53.050 0.062 0.000 0.710 275 N CB -1.450 37.115 38.487 0.130 0.000 0.993 275 N HN 0.661 nan 8.380 nan 0.000 0.547 276 T N 0.622 115.186 114.554 0.016 0.000 2.930 276 T HA 0.294 4.644 4.350 -0.000 0.000 0.313 276 T C 0.257 174.934 174.700 -0.039 0.000 1.019 276 T CA -0.590 61.504 62.100 -0.011 0.000 1.004 276 T CB 2.029 70.918 68.868 0.035 0.000 0.987 276 T HN 0.153 nan 8.240 nan 0.000 0.456 277 R N 2.032 122.488 120.500 -0.075 0.000 2.294 277 R HA 0.594 4.934 4.340 -0.000 0.000 0.319 277 R C 0.487 176.749 176.300 -0.063 0.000 0.984 277 R CA -0.495 55.569 56.100 -0.061 0.000 0.861 277 R CB 0.770 31.030 30.300 -0.068 0.000 1.104 277 R HN 0.750 nan 8.270 nan 0.000 0.451 278 G N 4.603 113.382 108.800 -0.034 0.000 2.361 278 G HA2 0.200 4.160 3.960 -0.000 0.000 0.260 278 G HA3 0.200 4.160 3.960 -0.000 0.000 0.260 278 G C 0.570 175.467 174.900 -0.004 0.000 1.261 278 G CA -0.458 44.629 45.100 -0.021 0.000 0.897 278 G HN 0.567 nan 8.290 nan 0.000 0.499 279 I N 0.733 121.311 120.570 0.013 0.000 3.565 279 I HA 0.237 4.407 4.170 -0.000 0.000 0.287 279 I C 0.828 176.962 176.117 0.028 0.000 1.193 279 I CA 0.854 62.178 61.300 0.039 0.000 1.402 279 I CB 0.022 38.090 38.000 0.112 0.000 1.284 279 I HN 0.541 nan 8.210 nan 0.000 0.454 280 E N 1.402 121.617 120.200 0.025 0.000 2.343 280 E HA 0.274 4.624 4.350 -0.000 0.000 0.286 280 E C -1.508 175.098 176.600 0.010 0.000 0.915 280 E CA -0.237 56.166 56.400 0.005 0.000 0.784 280 E CB 2.992 32.683 29.700 -0.014 0.000 1.251 280 E HN -0.183 nan 8.360 nan 0.000 0.407 281 V N 4.332 124.251 119.914 0.008 0.000 2.585 281 V HA 0.058 4.178 4.120 -0.000 0.000 0.296 281 V C 0.136 176.230 176.094 0.001 0.000 1.035 281 V CA -0.022 62.289 62.300 0.018 0.000 1.084 281 V CB 0.449 32.279 31.823 0.011 0.000 0.953 281 V HN 0.535 nan 8.190 nan 0.000 0.483 282 L N 6.759 127.990 121.223 0.014 0.000 2.307 282 L HA 0.535 4.874 4.340 -0.000 0.000 0.282 282 L C 0.202 177.073 176.870 0.002 0.000 1.051 282 L CA -0.052 54.773 54.840 -0.024 0.000 0.804 282 L CB 1.281 43.305 42.059 -0.058 0.000 1.197 282 L HN 0.603 nan 8.230 nan 0.000 0.431 283 K N 1.392 121.780 120.400 -0.019 0.000 2.318 283 K HA 0.454 4.774 4.320 -0.000 0.000 0.249 283 K C -0.864 175.732 176.600 -0.007 0.000 0.942 283 K CA -0.971 55.316 56.287 0.001 0.000 0.808 283 K CB 2.120 34.616 32.500 -0.006 0.000 1.189 283 K HN 0.611 nan 8.250 nan 0.000 0.428 284 D N -0.031 120.379 120.400 0.017 0.000 2.425 284 D HA -0.070 4.570 4.640 -0.000 0.000 0.274 284 D C 0.646 176.948 176.300 0.004 0.000 1.242 284 D CA -0.196 53.812 54.000 0.013 0.000 1.060 284 D CB 0.280 41.102 40.800 0.037 0.000 1.112 284 D HN 0.603 nan 8.370 nan 0.000 0.561 285 D N -1.222 119.180 120.400 0.005 0.000 2.348 285 D HA -0.146 4.494 4.640 -0.000 0.000 0.216 285 D C 0.383 176.685 176.300 0.004 0.000 0.970 285 D CA 0.638 54.638 54.000 -0.001 0.000 0.889 285 D CB -0.177 40.623 40.800 -0.000 0.000 0.912 285 D HN 0.392 nan 8.370 nan 0.000 0.524 286 K N -0.214 120.194 120.400 0.013 0.000 2.498 286 K HA 0.440 4.760 4.320 -0.000 0.000 0.207 286 K C 1.197 177.807 176.600 0.017 0.000 1.033 286 K CA 0.015 56.311 56.287 0.015 0.000 1.138 286 K CB 0.369 32.881 32.500 0.021 0.000 0.860 286 K HN 0.044 nan 8.250 nan 0.000 0.490 287 G N 0.658 109.465 108.800 0.012 0.000 2.148 287 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.254 287 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.254 287 G C 0.248 175.160 174.900 0.021 0.000 0.981 287 G CA 0.610 45.715 45.100 0.008 0.000 0.670 287 G HN 0.647 nan 8.290 nan 0.000 0.528 288 T N -2.269 112.313 114.554 0.046 0.000 2.934 288 T HA 0.716 5.066 4.350 -0.000 0.000 0.283 288 T C 0.752 175.499 174.700 0.079 0.000 1.005 288 T CA 0.004 62.150 62.100 0.078 0.000 1.041 288 T CB 2.179 71.135 68.868 0.146 0.000 1.042 288 T HN 1.724 nan 8.240 nan 0.000 0.505 289 V N 2.300 122.265 119.914 0.084 0.000 2.811 289 V HA 0.461 4.581 4.120 -0.000 0.000 0.302 289 V C 0.717 176.891 176.094 0.133 0.000 1.063 289 V CA 0.084 62.436 62.300 0.086 0.000 1.088 289 V CB 0.603 32.469 31.823 0.072 0.000 0.982 289 V HN 1.167 nan 8.190 nan 0.000 0.485 290 K N 3.416 123.892 120.400 0.127 0.000 2.440 290 K HA 0.716 5.036 4.320 -0.000 0.000 0.207 290 K C 0.507 177.255 176.600 0.247 0.000 1.112 290 K CA 0.232 56.621 56.287 0.169 0.000 1.036 290 K CB 0.956 33.539 32.500 0.138 0.000 0.935 290 K HN 1.287 nan 8.250 nan 0.000 0.564 291 G N 1.112 110.043 108.800 0.219 0.000 2.336 291 G HA2 0.332 4.292 3.960 -0.000 0.000 0.286 291 G HA3 0.332 4.292 3.960 -0.000 0.000 0.286 291 G C -2.189 172.841 174.900 0.217 0.000 1.269 291 G CA -0.650 44.622 45.100 0.287 0.000 0.873 291 G HN 0.125 nan 8.290 nan 0.000 0.494 292 I N 0.200 120.928 120.570 0.263 0.000 2.692 292 I HA 0.560 4.730 4.170 -0.000 0.000 0.293 292 I C -1.341 174.899 176.117 0.205 0.000 1.200 292 I CA -1.254 60.147 61.300 0.168 0.000 1.036 292 I CB 1.897 39.959 38.000 0.103 0.000 1.258 292 I HN 0.742 nan 8.210 nan 0.000 0.421 293 L N 7.875 129.179 121.223 0.135 0.000 2.309 293 L HA 0.824 5.164 4.340 -0.000 0.000 0.282 293 L C -0.344 176.547 176.870 0.034 0.000 1.036 293 L CA -0.772 54.150 54.840 0.135 0.000 0.806 293 L CB 0.364 42.508 42.059 0.141 0.000 1.220 293 L HN 0.426 nan 8.230 nan 0.000 0.429 294 V N 0.682 120.535 119.914 -0.101 0.000 3.019 294 V HA 0.728 4.848 4.120 -0.000 0.000 0.317 294 V C -0.379 175.575 176.094 -0.232 0.000 1.094 294 V CA -0.933 61.241 62.300 -0.210 0.000 1.000 294 V CB 1.884 33.466 31.823 -0.401 0.000 1.060 294 V HN 0.992 nan 8.190 nan 0.000 0.443 295 K N 1.930 122.169 120.400 -0.267 0.000 2.507 295 K HA 0.636 4.956 4.320 -0.000 0.000 0.253 295 K C 0.049 176.486 176.600 -0.272 0.000 0.969 295 K CA -0.235 55.790 56.287 -0.438 0.000 0.908 295 K CB 0.996 33.121 32.500 -0.624 0.000 1.127 295 K HN 1.236 nan 8.250 nan 0.000 0.437 296 G N 3.639 112.339 108.800 -0.166 0.000 2.380 296 G HA2 0.069 4.029 3.960 -0.000 0.000 0.262 296 G HA3 0.069 4.029 3.960 -0.000 0.000 0.262 296 G C 0.676 175.497 174.900 -0.131 0.000 1.243 296 G CA -0.572 44.503 45.100 -0.042 0.000 0.865 296 G HN 0.903 nan 8.290 nan 0.000 0.513 297 M N 2.611 122.093 119.600 -0.196 0.000 2.279 297 M HA -0.046 4.434 4.480 -0.000 0.000 0.264 297 M C 0.970 176.992 176.300 -0.463 0.000 1.062 297 M CA 1.595 56.656 55.300 -0.398 0.000 1.099 297 M CB -0.003 32.240 32.600 -0.595 0.000 1.394 297 M HN 0.655 nan 8.290 nan 0.000 0.426 298 Y N -0.441 119.869 120.300 0.016 0.000 2.498 298 Y HA 0.224 4.774 4.550 -0.000 0.000 0.259 298 Y C 1.465 177.382 175.900 0.029 0.000 1.086 298 Y CA 0.212 58.331 58.100 0.031 0.000 1.287 298 Y CB 0.450 38.939 38.460 0.049 0.000 1.146 298 Y HN 0.107 nan 8.280 nan 0.000 0.523 299 K N -0.069 120.419 120.400 0.147 0.000 2.413 299 K HA 0.426 4.745 4.320 -0.000 0.000 0.204 299 K C 0.868 177.520 176.600 0.088 0.000 1.041 299 K CA 0.667 57.017 56.287 0.105 0.000 1.082 299 K CB 1.106 33.652 32.500 0.077 0.000 0.871 299 K HN 0.310 nan 8.250 nan 0.000 0.535 300 G N 1.582 110.400 108.800 0.029 0.000 2.642 300 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.231 300 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.231 300 G C -0.888 174.014 174.900 0.002 0.000 1.338 300 G CA -0.623 44.466 45.100 -0.018 0.000 0.883 300 G HN 0.129 nan 8.290 nan 0.000 0.570 301 Y N 0.623 120.979 120.300 0.094 0.000 2.336 301 Y HA 0.590 5.140 4.550 -0.000 0.000 0.331 301 Y C 0.874 176.900 175.900 0.210 0.000 1.211 301 Y CA 1.263 59.410 58.100 0.078 0.000 1.346 301 Y CB 1.044 39.538 38.460 0.057 0.000 1.271 301 Y HN 0.912 nan 8.280 nan 0.000 0.538 302 Y N 0.394 120.854 120.300 0.267 0.000 2.741 302 Y HA 0.553 5.103 4.550 -0.000 0.000 0.339 302 Y C -1.954 174.141 175.900 0.326 0.000 1.226 302 Y CA -2.438 55.806 58.100 0.240 0.000 1.072 302 Y CB 0.787 39.289 38.460 0.070 0.000 1.331 302 Y HN 0.617 nan 8.280 nan 0.000 0.453 303 W N 1.172 122.635 121.300 0.272 0.000 2.882 303 W HA 0.862 5.522 4.660 -0.000 0.000 0.345 303 W C -2.347 174.329 176.519 0.262 0.000 1.125 303 W CA -1.713 55.717 57.345 0.140 0.000 1.167 303 W CB 0.917 30.432 29.460 0.092 0.000 1.431 303 W HN 0.562 nan 8.180 nan 0.000 0.543 304 V N 2.513 122.557 119.914 0.217 0.000 2.487 304 V HA 0.280 4.400 4.120 -0.000 0.000 0.298 304 V C -0.031 176.123 176.094 0.100 0.000 1.028 304 V CA -1.031 61.305 62.300 0.061 0.000 0.860 304 V CB 1.507 33.417 31.823 0.144 0.000 0.991 304 V HN 0.527 nan 8.190 nan 0.000 0.427 305 K N 3.656 123.989 120.400 -0.113 0.000 2.227 305 K HA 0.782 5.102 4.320 -0.000 0.000 0.280 305 K C -0.488 176.169 176.600 0.095 0.000 1.041 305 K CA -0.062 56.250 56.287 0.042 0.000 0.905 305 K CB 1.121 33.542 32.500 -0.132 0.000 1.068 305 K HN 0.928 nan 8.250 nan 0.000 0.470 306 A N 3.491 126.408 122.820 0.161 0.000 2.605 306 A HA 0.239 4.558 4.320 -0.000 0.000 0.294 306 A C -0.566 177.118 177.584 0.166 0.000 1.062 306 A CA -0.770 51.349 52.037 0.135 0.000 0.682 306 A CB 1.209 20.283 19.000 0.123 0.000 1.278 306 A HN 0.807 nan 8.150 nan 0.000 0.410 307 D N 0.382 120.885 120.400 0.172 0.000 2.234 307 D HA 0.284 4.923 4.640 -0.000 0.000 0.205 307 D C 0.837 177.327 176.300 0.316 0.000 0.962 307 D CA 2.023 56.173 54.000 0.250 0.000 0.855 307 D CB 0.320 41.264 40.800 0.239 0.000 0.951 307 D HN 0.861 nan 8.370 nan 0.000 0.500 308 A N -0.097 122.861 122.820 0.230 0.000 2.539 308 A HA 0.598 4.918 4.320 -0.000 0.000 0.296 308 A C -1.159 176.515 177.584 0.149 0.000 1.073 308 A CA -0.539 51.619 52.037 0.202 0.000 0.700 308 A CB 2.124 21.258 19.000 0.223 0.000 1.296 308 A HN -0.101 nan 8.150 nan 0.000 0.405 309 V N 2.110 122.116 119.914 0.153 0.000 2.588 309 V HA 0.454 4.574 4.120 -0.000 0.000 0.304 309 V C -0.765 175.421 176.094 0.152 0.000 1.042 309 V CA -0.189 62.183 62.300 0.120 0.000 0.877 309 V CB 1.619 33.496 31.823 0.091 0.000 0.996 309 V HN 0.716 nan 8.190 nan 0.000 0.425 310 I N 5.647 126.281 120.570 0.106 0.000 2.355 310 I HA 0.343 4.513 4.170 -0.000 0.000 0.288 310 I C -0.801 175.363 176.117 0.079 0.000 0.999 310 I CA -0.640 60.730 61.300 0.116 0.000 1.163 310 I CB 1.497 39.531 38.000 0.057 0.000 1.316 310 I HN 0.236 nan 8.210 nan 0.000 0.454 311 L N 6.196 127.466 121.223 0.078 0.000 2.278 311 L HA 0.409 4.749 4.340 -0.000 0.000 0.287 311 L C 0.706 177.606 176.870 0.050 0.000 1.072 311 L CA 0.080 54.949 54.840 0.049 0.000 0.819 311 L CB 0.723 42.803 42.059 0.034 0.000 1.176 311 L HN 0.721 nan 8.230 nan 0.000 0.435 312 A N 1.890 124.734 122.820 0.040 0.000 3.129 312 A HA 0.342 4.661 4.320 -0.000 0.000 0.282 312 A C 0.988 178.594 177.584 0.036 0.000 0.948 312 A CA -0.102 51.962 52.037 0.046 0.000 1.027 312 A CB -0.163 18.868 19.000 0.053 0.000 1.123 312 A HN 0.713 nan 8.150 nan 0.000 0.485 313 T N -3.120 111.453 114.554 0.032 0.000 3.107 313 T HA 0.472 4.822 4.350 -0.000 0.000 0.249 313 T C 1.158 175.877 174.700 0.032 0.000 1.096 313 T CA 0.794 62.911 62.100 0.028 0.000 1.012 313 T CB -0.122 68.761 68.868 0.025 0.000 0.977 313 T HN 2.038 nan 8.240 nan 0.000 0.527 314 G N 0.102 108.920 108.800 0.030 0.000 2.725 314 G HA2 0.247 4.207 3.960 -0.000 0.000 0.220 314 G HA3 0.247 4.207 3.960 -0.000 0.000 0.220 314 G C 0.078 174.976 174.900 -0.004 0.000 1.357 314 G CA -0.553 44.554 45.100 0.012 0.000 0.866 314 G HN 0.858 nan 8.290 nan 0.000 0.548 315 G N -1.726 107.037 108.800 -0.063 0.000 2.531 315 G HA2 0.748 4.708 3.960 -0.000 0.000 0.281 315 G HA3 0.748 4.708 3.960 -0.000 0.000 0.281 315 G C 0.342 175.263 174.900 0.035 0.000 1.382 315 G CA 0.322 45.367 45.100 -0.091 0.000 1.045 315 G HN 1.712 nan 8.290 nan 0.000 0.533 316 F N -2.206 117.697 119.950 -0.078 0.000 2.805 316 F HA 0.620 5.147 4.527 -0.000 0.000 0.317 316 F C 1.547 177.328 175.800 -0.032 0.000 1.146 316 F CA -0.399 57.575 58.000 -0.043 0.000 1.265 316 F CB 0.071 39.049 39.000 -0.036 0.000 0.992 316 F HN 0.358 nan 8.300 nan 0.000 0.511 317 A N 0.724 123.374 122.820 -0.285 0.000 2.178 317 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 317 A C 2.317 179.873 177.584 -0.047 0.000 1.157 317 A CA 1.191 53.094 52.037 -0.223 0.000 0.689 317 A CB -0.421 18.462 19.000 -0.195 0.000 0.787 317 A HN 0.430 nan 8.150 nan 0.000 0.465 318 K N 0.006 120.412 120.400 0.010 0.000 2.365 318 K HA -0.058 4.262 4.320 -0.000 0.000 0.197 318 K C 0.098 176.742 176.600 0.074 0.000 1.042 318 K CA 0.173 56.487 56.287 0.045 0.000 0.987 318 K CB -0.098 32.434 32.500 0.052 0.000 0.779 318 K HN 0.377 nan 8.250 nan 0.000 0.484 319 N N 2.287 121.054 118.700 0.111 0.000 2.663 319 N HA -0.028 4.712 4.740 -0.000 0.000 0.250 319 N C 0.319 175.904 175.510 0.126 0.000 1.129 319 N CA 0.094 53.220 53.050 0.127 0.000 0.995 319 N CB -0.092 38.496 38.487 0.170 0.000 1.324 319 N HN 0.201 nan 8.380 nan 0.000 0.512 320 N N 2.017 120.767 118.700 0.084 0.000 2.309 320 N HA -0.189 4.551 4.740 -0.000 0.000 0.182 320 N C 1.224 176.770 175.510 0.060 0.000 1.018 320 N CA 0.778 53.870 53.050 0.069 0.000 0.876 320 N CB 0.317 38.841 38.487 0.062 0.000 0.972 320 N HN 0.697 nan 8.380 nan 0.000 0.434 321 E N 1.100 121.332 120.200 0.054 0.000 2.051 321 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 321 E C 2.204 178.824 176.600 0.034 0.000 0.991 321 E CA 1.057 57.477 56.400 0.033 0.000 0.799 321 E CB -0.168 29.545 29.700 0.021 0.000 0.748 321 E HN 0.230 nan 8.360 nan 0.000 0.449 322 R N -0.008 120.526 120.500 0.057 0.000 2.090 322 R HA -0.060 4.280 4.340 -0.000 0.000 0.228 322 R C 2.255 178.635 176.300 0.133 0.000 1.110 322 R CA 1.164 57.284 56.100 0.034 0.000 0.973 322 R CB -0.120 30.152 30.300 -0.046 0.000 0.869 322 R HN 0.155 nan 8.270 nan 0.000 0.440 323 V N 1.216 121.271 119.914 0.234 0.000 2.255 323 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 323 V C 2.446 178.580 176.094 0.067 0.000 1.051 323 V CA 2.097 64.519 62.300 0.204 0.000 1.018 323 V CB -0.763 31.113 31.823 0.088 0.000 0.641 323 V HN 0.567 nan 8.190 nan 0.000 0.445 324 A N -0.692 122.143 122.820 0.024 0.000 2.019 324 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 324 A C 2.228 179.804 177.584 -0.014 0.000 1.164 324 A CA 1.871 53.897 52.037 -0.018 0.000 0.644 324 A CB -0.444 18.545 19.000 -0.018 0.000 0.805 324 A HN 0.577 nan 8.150 nan 0.000 0.449 325 K N -0.686 119.712 120.400 -0.002 0.000 2.211 325 K HA 0.056 4.375 4.320 -0.000 0.000 0.203 325 K C 1.577 178.164 176.600 -0.022 0.000 1.050 325 K CA 1.033 57.309 56.287 -0.018 0.000 0.945 325 K CB -0.195 32.288 32.500 -0.027 0.000 0.732 325 K HN 0.476 nan 8.250 nan 0.000 0.451 326 L N -0.205 121.016 121.223 -0.002 0.000 2.202 326 L HA 0.012 4.352 4.340 -0.000 0.000 0.205 326 L C 0.438 177.287 176.870 -0.035 0.000 1.083 326 L CA 0.466 55.300 54.840 -0.010 0.000 0.790 326 L CB 0.355 42.446 42.059 0.054 0.000 0.942 326 L HN 0.060 nan 8.230 nan 0.000 0.452 327 D N -1.054 119.326 120.400 -0.033 0.000 2.364 327 D HA 0.179 4.819 4.640 -0.000 0.000 0.251 327 D C -2.100 174.148 176.300 -0.087 0.000 1.282 327 D CA -1.773 52.189 54.000 -0.063 0.000 0.927 327 D CB 1.372 42.131 40.800 -0.068 0.000 1.267 327 D HN -0.194 nan 8.370 nan 0.000 0.531 328 P HA -0.103 nan 4.420 nan 0.000 0.225 328 P C 1.297 178.532 177.300 -0.109 0.000 1.148 328 P CA 0.750 63.806 63.100 -0.073 0.000 0.779 328 P CB 0.126 31.798 31.700 -0.046 0.000 0.780 329 S N -1.154 114.466 115.700 -0.132 0.000 2.507 329 S HA -0.028 4.442 4.470 -0.000 0.000 0.235 329 S C 1.446 175.790 174.600 -0.428 0.000 0.988 329 S CA 0.667 58.763 58.200 -0.173 0.000 0.944 329 S CB -1.203 61.928 63.200 -0.116 0.000 0.762 329 S HN 0.148 nan 8.310 nan 0.000 0.526 330 L N 0.433 121.359 121.223 -0.496 0.000 2.667 330 L HA 0.346 4.686 4.340 -0.000 0.000 0.232 330 L C 0.882 177.451 176.870 -0.502 0.000 1.138 330 L CA -0.316 53.984 54.840 -0.901 0.000 0.921 330 L CB -0.044 41.681 42.059 -0.558 0.000 1.180 330 L HN 0.191 nan 8.230 nan 0.000 0.487 331 K N 1.212 121.475 120.400 -0.229 0.000 2.472 331 K HA 0.142 4.462 4.320 -0.000 0.000 0.280 331 K C 1.190 177.839 176.600 0.081 0.000 1.028 331 K CA 1.040 57.298 56.287 -0.048 0.000 1.045 331 K CB 0.346 32.833 32.500 -0.022 0.000 0.902 331 K HN 0.237 nan 8.250 nan 0.000 0.478 332 G N 3.504 112.375 108.800 0.119 0.000 2.179 332 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 332 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 332 G C -0.142 174.922 174.900 0.274 0.000 0.977 332 G CA -0.107 45.093 45.100 0.166 0.000 0.641 332 G HN 0.500 nan 8.290 nan 0.000 0.533 333 F N 0.961 120.911 119.950 -0.000 0.000 2.459 333 F HA 0.562 5.089 4.527 -0.000 0.000 0.346 333 F C 1.526 177.322 175.800 -0.006 0.000 1.128 333 F CA -1.409 56.588 58.000 -0.005 0.000 1.268 333 F CB 0.373 39.373 39.000 0.001 0.000 1.161 333 F HN 0.040 nan 8.300 nan 0.000 0.583 334 I N 1.194 121.820 120.570 0.093 0.000 2.720 334 I HA 0.144 4.313 4.170 -0.000 0.000 0.287 334 I C 0.489 176.651 176.117 0.075 0.000 1.090 334 I CA -0.038 61.288 61.300 0.044 0.000 1.384 334 I CB 0.946 38.928 38.000 -0.030 0.000 1.420 334 I HN 0.501 nan 8.210 nan 0.000 0.575 335 S N 1.337 117.067 115.700 0.050 0.000 2.638 335 S HA 0.317 4.787 4.470 -0.000 0.000 0.298 335 S C 0.818 175.440 174.600 0.037 0.000 1.111 335 S CA -0.300 57.937 58.200 0.063 0.000 1.027 335 S CB 1.450 64.681 63.200 0.052 0.000 1.064 335 S HN 0.759 nan 8.310 nan 0.000 0.525 336 T N 0.380 114.981 114.554 0.078 0.000 3.129 336 T HA 0.216 4.565 4.350 -0.000 0.000 0.251 336 T C 0.522 175.257 174.700 0.057 0.000 1.117 336 T CA 0.050 62.195 62.100 0.075 0.000 1.034 336 T CB -0.671 68.336 68.868 0.231 0.000 0.968 336 T HN 0.540 nan 8.240 nan 0.000 0.526 337 N N 2.120 120.842 118.700 0.037 0.000 2.476 337 N HA 0.286 5.026 4.740 -0.000 0.000 0.275 337 N C -0.211 175.311 175.510 0.020 0.000 1.190 337 N CA -0.760 52.303 53.050 0.022 0.000 0.977 337 N CB 0.994 39.485 38.487 0.006 0.000 1.200 337 N HN 0.465 nan 8.380 nan 0.000 0.515 338 Q N 0.830 120.654 119.800 0.040 0.000 2.432 338 Q HA 0.110 4.450 4.340 -0.000 0.000 0.264 338 Q C -2.030 174.004 176.000 0.055 0.000 1.035 338 Q CA -0.658 55.181 55.803 0.060 0.000 0.908 338 Q CB 0.184 28.981 28.738 0.098 0.000 1.280 338 Q HN 0.337 nan 8.270 nan 0.000 0.455 339 P HA -0.085 nan 4.420 nan 0.000 0.223 339 P C 0.635 178.018 177.300 0.138 0.000 1.151 339 P CA 1.601 64.763 63.100 0.104 0.000 0.787 339 P CB 0.006 31.810 31.700 0.173 0.000 0.788 340 G N -0.249 108.635 108.800 0.140 0.000 2.985 340 G HA2 0.199 4.159 3.960 -0.000 0.000 0.209 340 G HA3 0.199 4.159 3.960 -0.000 0.000 0.209 340 G C 0.845 175.797 174.900 0.088 0.000 1.165 340 G CA 0.191 45.363 45.100 0.119 0.000 0.776 340 G HN 0.371 nan 8.290 nan 0.000 0.541 341 A N 1.048 123.914 122.820 0.077 0.000 3.063 341 A HA 0.479 4.799 4.320 -0.000 0.000 0.263 341 A C 1.145 178.780 177.584 0.085 0.000 1.736 341 A CA 0.068 52.141 52.037 0.061 0.000 1.408 341 A CB -0.445 18.572 19.000 0.028 0.000 1.108 341 A HN 0.781 nan 8.150 nan 0.000 0.621 342 V N -2.048 117.927 119.914 0.102 0.000 3.346 342 V HA 0.579 4.699 4.120 -0.000 0.000 0.309 342 V C 0.994 177.171 176.094 0.137 0.000 1.457 342 V CA 0.370 62.746 62.300 0.126 0.000 1.069 342 V CB -0.585 31.288 31.823 0.083 0.000 0.944 342 V HN 1.580 nan 8.190 nan 0.000 0.449 343 G N 2.020 110.901 108.800 0.134 0.000 2.141 343 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.231 343 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.231 343 G C 0.475 175.378 174.900 0.005 0.000 0.984 343 G CA 0.510 45.665 45.100 0.092 0.000 0.660 343 G HN 0.695 nan 8.290 nan 0.000 0.525 344 D N 0.608 121.018 120.400 0.016 0.000 2.178 344 D HA -0.021 4.619 4.640 -0.000 0.000 0.202 344 D C 2.261 178.559 176.300 -0.004 0.000 0.974 344 D CA 1.598 55.596 54.000 -0.003 0.000 0.841 344 D CB -1.146 39.657 40.800 0.005 0.000 0.953 344 D HN 0.680 nan 8.370 nan 0.000 0.478 345 G N 1.013 109.819 108.800 0.010 0.000 2.432 345 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.219 345 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.219 345 G C 1.915 176.813 174.900 -0.003 0.000 1.135 345 G CA 0.498 45.602 45.100 0.007 0.000 0.767 345 G HN 0.302 nan 8.290 nan 0.000 0.550 346 L N 0.288 121.505 121.223 -0.010 0.000 2.141 346 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 346 L C 2.416 179.257 176.870 -0.049 0.000 1.094 346 L CA 0.932 55.753 54.840 -0.031 0.000 0.763 346 L CB -0.254 41.770 42.059 -0.060 0.000 0.908 346 L HN 0.088 nan 8.230 nan 0.000 0.437 347 D N -0.422 119.947 120.400 -0.052 0.000 2.117 347 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 347 D C 2.341 178.620 176.300 -0.036 0.000 0.982 347 D CA 1.018 54.987 54.000 -0.052 0.000 0.828 347 D CB -0.247 40.523 40.800 -0.049 0.000 0.967 347 D HN 0.053 nan 8.370 nan 0.000 0.464 348 V N 1.440 121.340 119.914 -0.023 0.000 2.332 348 V HA -0.278 3.841 4.120 -0.000 0.000 0.248 348 V C 2.503 178.586 176.094 -0.018 0.000 1.055 348 V CA 1.939 64.230 62.300 -0.015 0.000 1.038 348 V CB -0.819 31.002 31.823 -0.005 0.000 0.651 348 V HN 0.203 nan 8.190 nan 0.000 0.450 349 A N -0.807 122.001 122.820 -0.020 0.000 1.877 349 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 349 A C 2.223 179.787 177.584 -0.032 0.000 1.186 349 A CA 1.850 53.872 52.037 -0.024 0.000 0.620 349 A CB -0.472 18.515 19.000 -0.022 0.000 0.822 349 A HN 0.601 nan 8.150 nan 0.000 0.443 350 E N -0.218 119.959 120.200 -0.038 0.000 2.106 350 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 350 E C 1.600 178.177 176.600 -0.039 0.000 0.984 350 E CA 1.069 57.444 56.400 -0.042 0.000 0.806 350 E CB -0.196 29.473 29.700 -0.051 0.000 0.750 350 E HN 0.532 nan 8.360 nan 0.000 0.458 351 N N 0.637 119.316 118.700 -0.036 0.000 2.309 351 N HA -0.104 4.636 4.740 -0.000 0.000 0.182 351 N C 1.278 176.768 175.510 -0.033 0.000 1.018 351 N CA 0.991 54.020 53.050 -0.034 0.000 0.876 351 N CB -0.115 38.353 38.487 -0.032 0.000 0.972 351 N HN 0.085 nan 8.380 nan 0.000 0.434 352 A N -0.491 122.310 122.820 -0.031 0.000 2.251 352 A HA 0.454 4.774 4.320 -0.000 0.000 0.209 352 A C 1.450 179.013 177.584 -0.035 0.000 1.187 352 A CA 0.716 52.735 52.037 -0.030 0.000 0.823 352 A CB -0.302 18.682 19.000 -0.026 0.000 0.846 352 A HN 0.304 nan 8.150 nan 0.000 0.486 353 G N -1.924 106.854 108.800 -0.036 0.000 2.176 353 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.232 353 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.232 353 G C 0.652 175.528 174.900 -0.039 0.000 0.986 353 G CA 0.061 45.139 45.100 -0.036 0.000 0.643 353 G HN 1.371 nan 8.290 nan 0.000 0.522 354 G N 0.258 109.033 108.800 -0.042 0.000 2.442 354 G HA2 0.705 4.665 3.960 -0.000 0.000 0.249 354 G HA3 0.705 4.665 3.960 -0.000 0.000 0.249 354 G C 0.453 175.330 174.900 -0.039 0.000 1.263 354 G CA 0.849 45.923 45.100 -0.044 0.000 0.846 354 G HN 1.475 nan 8.290 nan 0.000 0.555 355 A N 1.583 124.381 122.820 -0.036 0.000 2.264 355 A HA 0.781 5.101 4.320 -0.000 0.000 0.304 355 A C 0.110 177.677 177.584 -0.029 0.000 1.100 355 A CA -0.544 51.474 52.037 -0.032 0.000 0.839 355 A CB 0.727 19.711 19.000 -0.027 0.000 1.121 355 A HN 0.660 nan 8.150 nan 0.000 0.496 356 L N 0.307 121.514 121.223 -0.027 0.000 2.313 356 L HA 0.711 5.051 4.340 -0.000 0.000 0.268 356 L C 0.052 176.919 176.870 -0.006 0.000 1.010 356 L CA -0.799 54.029 54.840 -0.019 0.000 0.814 356 L CB 1.927 43.967 42.059 -0.033 0.000 1.304 356 L HN 0.983 nan 8.230 nan 0.000 0.441 357 K N -1.356 119.052 120.400 0.014 0.000 2.575 357 K HA 0.394 4.714 4.320 -0.000 0.000 0.279 357 K C -1.076 175.570 176.600 0.076 0.000 0.969 357 K CA -0.804 55.503 56.287 0.033 0.000 0.868 357 K CB 1.742 34.260 32.500 0.030 0.000 1.457 357 K HN 0.377 nan 8.250 nan 0.000 0.426 358 D N 0.606 121.075 120.400 0.114 0.000 2.882 358 D HA -0.174 4.466 4.640 -0.000 0.000 0.229 358 D C 0.689 177.081 176.300 0.155 0.000 1.167 358 D CA 1.133 55.276 54.000 0.238 0.000 0.759 358 D CB -0.503 40.487 40.800 0.316 0.000 1.088 358 D HN 0.617 nan 8.370 nan 0.000 0.425 359 M N -0.362 119.268 119.600 0.051 0.000 2.374 359 M HA -0.128 4.352 4.480 -0.000 0.000 0.264 359 M C 2.181 178.507 176.300 0.044 0.000 1.067 359 M CA 1.217 56.571 55.300 0.090 0.000 1.103 359 M CB -0.416 32.209 32.600 0.042 0.000 1.402 359 M HN 0.314 nan 8.290 nan 0.000 0.444 360 Q N -0.211 119.486 119.800 -0.171 0.000 2.472 360 Q HA -0.102 4.238 4.340 -0.000 0.000 0.208 360 Q C -0.610 175.235 176.000 -0.258 0.000 0.958 360 Q CA 0.735 56.383 55.803 -0.258 0.000 0.932 360 Q CB -0.595 27.893 28.738 -0.416 0.000 1.007 360 Q HN 0.383 nan 8.270 nan 0.000 0.508 361 Y N 1.272 121.598 120.300 0.045 0.000 2.518 361 Y HA 0.486 5.036 4.550 -0.000 0.000 0.344 361 Y C -0.026 175.882 175.900 0.013 0.000 0.982 361 Y CA -0.952 57.164 58.100 0.028 0.000 1.234 361 Y CB 0.602 39.083 38.460 0.035 0.000 1.114 361 Y HN -0.039 nan 8.280 nan 0.000 0.515 362 I N 3.035 123.673 120.570 0.113 0.000 2.465 362 I HA 0.294 4.464 4.170 -0.000 0.000 0.291 362 I C -0.512 175.630 176.117 0.043 0.000 1.014 362 I CA -1.018 60.292 61.300 0.016 0.000 1.093 362 I CB 2.184 40.148 38.000 -0.060 0.000 1.267 362 I HN 0.435 nan 8.210 nan 0.000 0.431 363 Q N 5.173 125.012 119.800 0.064 0.000 2.257 363 Q HA 0.678 5.017 4.340 -0.000 0.000 0.255 363 Q C -0.916 175.158 176.000 0.122 0.000 0.920 363 Q CA -0.627 55.233 55.803 0.095 0.000 0.927 363 Q CB 1.758 30.569 28.738 0.121 0.000 1.229 363 Q HN 0.793 nan 8.270 nan 0.000 0.433 364 A N 4.242 127.126 122.820 0.105 0.000 2.290 364 A HA 0.244 4.564 4.320 -0.000 0.000 0.310 364 A C -0.869 176.783 177.584 0.112 0.000 1.202 364 A CA -0.573 51.556 52.037 0.153 0.000 0.837 364 A CB 0.576 19.689 19.000 0.190 0.000 1.139 364 A HN 0.884 nan 8.150 nan 0.000 0.509 365 H N 3.752 122.824 119.070 0.004 0.000 2.803 365 H HA 0.167 4.723 4.556 -0.000 0.000 0.330 365 H C -1.913 173.359 175.328 -0.092 0.000 1.057 365 H CA -1.368 54.577 56.048 -0.172 0.000 1.458 365 H CB 1.482 30.960 29.762 -0.473 0.000 1.470 365 H HN 0.327 nan 8.280 nan 0.000 0.560 366 P HA -0.032 nan 4.420 nan 0.000 0.225 366 P C 0.091 177.434 177.300 0.073 0.000 1.156 366 P CA 1.001 64.099 63.100 -0.002 0.000 0.787 366 P CB 0.289 31.939 31.700 -0.083 0.000 0.802 367 T N -2.501 112.209 114.554 0.260 0.000 3.327 367 T HA 0.477 4.827 4.350 -0.000 0.000 0.373 367 T C -0.391 174.265 174.700 -0.073 0.000 1.589 367 T CA -0.851 61.290 62.100 0.069 0.000 1.497 367 T CB -0.539 68.347 68.868 0.030 0.000 1.032 367 T HN -0.189 nan 8.240 nan 0.000 0.640 368 L N 2.787 123.948 121.223 -0.104 0.000 2.380 368 L HA 0.512 4.852 4.340 -0.000 0.000 0.273 368 L C 0.688 177.461 176.870 -0.162 0.000 1.138 368 L CA 0.067 54.810 54.840 -0.162 0.000 0.832 368 L CB 1.161 43.144 42.059 -0.127 0.000 1.124 368 L HN 0.667 nan 8.230 nan 0.000 0.454 369 S N 3.246 118.844 115.700 -0.170 0.000 2.515 369 S HA 0.060 4.530 4.470 -0.000 0.000 0.285 369 S C 1.270 175.788 174.600 -0.136 0.000 1.265 369 S CA -0.468 57.641 58.200 -0.151 0.000 1.079 369 S CB 0.642 63.768 63.200 -0.124 0.000 0.877 369 S HN 0.567 nan 8.310 nan 0.000 0.493 370 V N 6.414 126.238 119.914 -0.150 0.000 2.295 370 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 370 V C 2.564 178.591 176.094 -0.110 0.000 1.049 370 V CA 2.253 64.468 62.300 -0.142 0.000 1.024 370 V CB -0.696 31.027 31.823 -0.166 0.000 0.648 370 V HN 0.946 nan 8.190 nan 0.000 0.447 371 K N 0.068 120.412 120.400 -0.093 0.000 2.057 371 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 371 K C 1.933 178.488 176.600 -0.075 0.000 1.050 371 K CA 1.635 57.879 56.287 -0.071 0.000 0.935 371 K CB -0.401 32.072 32.500 -0.045 0.000 0.715 371 K HN 0.504 nan 8.250 nan 0.000 0.439 372 G N -0.927 107.832 108.800 -0.070 0.000 2.887 372 G HA2 0.105 4.065 3.960 -0.000 0.000 0.211 372 G HA3 0.105 4.065 3.960 -0.000 0.000 0.211 372 G C 0.748 175.593 174.900 -0.093 0.000 1.152 372 G CA 0.288 45.350 45.100 -0.063 0.000 0.769 372 G HN 0.482 nan 8.290 nan 0.000 0.541 373 G N -0.562 108.175 108.800 -0.105 0.000 2.283 373 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.280 373 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.280 373 G C 0.246 175.070 174.900 -0.127 0.000 1.029 373 G CA 0.904 45.933 45.100 -0.118 0.000 0.840 373 G HN 1.604 nan 8.290 nan 0.000 0.505 374 V N -3.931 115.919 119.914 -0.107 0.000 3.040 374 V HA 0.844 4.964 4.120 -0.000 0.000 0.312 374 V C 0.641 176.671 176.094 -0.107 0.000 1.115 374 V CA -1.647 60.597 62.300 -0.093 0.000 0.998 374 V CB 2.014 33.809 31.823 -0.046 0.000 1.042 374 V HN 0.381 nan 8.190 nan 0.000 0.433 375 M N 2.805 122.330 119.600 -0.124 0.000 2.252 375 M HA 0.340 4.819 4.480 -0.000 0.000 0.348 375 M C -0.888 175.275 176.300 -0.228 0.000 1.334 375 M CA 0.434 55.572 55.300 -0.271 0.000 1.071 375 M CB 0.879 33.294 32.600 -0.309 0.000 1.763 375 M HN 0.715 nan 8.290 nan 0.000 0.452 376 V N 5.288 124.981 119.914 -0.369 0.000 2.347 376 V HA 0.170 4.290 4.120 -0.000 0.000 0.280 376 V C 0.600 176.537 176.094 -0.262 0.000 1.021 376 V CA -0.663 61.340 62.300 -0.495 0.000 0.847 376 V CB 1.307 32.765 31.823 -0.609 0.000 0.990 376 V HN 0.962 nan 8.190 nan 0.000 0.444 377 T N 2.728 117.253 114.554 -0.048 0.000 2.946 377 T HA -0.020 4.329 4.350 -0.000 0.000 0.311 377 T C 1.259 175.994 174.700 0.057 0.000 1.063 377 T CA 0.441 62.582 62.100 0.067 0.000 1.139 377 T CB 0.526 69.474 68.868 0.133 0.000 0.994 377 T HN 0.957 nan 8.240 nan 0.000 0.547 378 E N 3.076 123.350 120.200 0.122 0.000 2.267 378 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 378 E C 2.072 178.671 176.600 -0.003 0.000 0.998 378 E CA 1.160 57.578 56.400 0.029 0.000 0.830 378 E CB -0.368 29.315 29.700 -0.029 0.000 0.751 378 E HN 0.807 nan 8.360 nan 0.000 0.491 379 A N 0.159 122.989 122.820 0.015 0.000 2.070 379 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 379 A C 2.272 179.829 177.584 -0.045 0.000 1.159 379 A CA 1.142 53.176 52.037 -0.006 0.000 0.656 379 A CB -0.401 18.605 19.000 0.009 0.000 0.800 379 A HN 0.226 nan 8.150 nan 0.000 0.453 380 V N -0.063 119.812 119.914 -0.065 0.000 2.332 380 V HA -0.303 3.816 4.120 -0.000 0.000 0.248 380 V C 2.639 178.661 176.094 -0.121 0.000 1.055 380 V CA 2.394 64.600 62.300 -0.157 0.000 1.038 380 V CB -0.778 30.919 31.823 -0.211 0.000 0.651 380 V HN 0.568 nan 8.190 nan 0.000 0.450 381 R N 0.060 120.517 120.500 -0.071 0.000 2.073 381 R HA -0.027 4.313 4.340 -0.000 0.000 0.229 381 R C 2.545 178.825 176.300 -0.034 0.000 1.120 381 R CA 1.283 57.352 56.100 -0.053 0.000 0.967 381 R CB -0.877 29.387 30.300 -0.061 0.000 0.862 381 R HN 0.571 nan 8.270 nan 0.000 0.436 382 G N 1.133 109.914 108.800 -0.032 0.000 2.442 382 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.219 382 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.219 382 G C 1.087 175.982 174.900 -0.009 0.000 1.141 382 G CA 0.907 45.997 45.100 -0.016 0.000 0.763 382 G HN 0.256 nan 8.290 nan 0.000 0.554 383 N N 0.134 118.819 118.700 -0.026 0.000 2.461 383 N HA 0.278 5.018 4.740 -0.000 0.000 0.188 383 N C 1.439 176.951 175.510 0.004 0.000 1.134 383 N CA 0.991 54.029 53.050 -0.020 0.000 0.878 383 N CB 0.514 38.972 38.487 -0.049 0.000 0.972 383 N HN 0.444 nan 8.380 nan 0.000 0.456 384 G N -1.747 107.065 108.800 0.020 0.000 2.485 384 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.181 384 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.181 384 G C 0.250 175.198 174.900 0.080 0.000 0.999 384 G CA -0.157 44.992 45.100 0.081 0.000 0.721 384 G HN 0.472 nan 8.290 nan 0.000 0.486 385 A N 0.695 123.538 122.820 0.037 0.000 2.492 385 A HA 0.623 4.943 4.320 -0.000 0.000 0.236 385 A C 0.764 178.318 177.584 -0.049 0.000 1.078 385 A CA 0.803 52.885 52.037 0.075 0.000 0.773 385 A CB -0.102 18.961 19.000 0.105 0.000 1.023 385 A HN 1.569 nan 8.150 nan 0.000 0.504 386 I N -1.712 118.795 120.570 -0.105 0.000 3.023 386 I HA 0.741 4.911 4.170 -0.000 0.000 0.312 386 I C -0.817 175.212 176.117 -0.147 0.000 1.056 386 I CA -1.131 60.016 61.300 -0.255 0.000 1.033 386 I CB 1.595 39.304 38.000 -0.485 0.000 1.233 386 I HN 0.456 nan 8.210 nan 0.000 0.462 387 L N 3.485 124.564 121.223 -0.240 0.000 2.322 387 L HA 0.691 5.031 4.340 -0.000 0.000 0.281 387 L C -0.378 176.431 176.870 -0.101 0.000 1.014 387 L CA -0.917 53.823 54.840 -0.167 0.000 0.815 387 L CB 1.869 43.725 42.059 -0.339 0.000 1.247 387 L HN 0.604 nan 8.230 nan 0.000 0.421 388 V N -0.339 119.673 119.914 0.163 0.000 3.001 388 V HA 0.662 4.781 4.120 -0.000 0.000 0.314 388 V C -0.580 175.771 176.094 0.428 0.000 1.099 388 V CA -0.906 61.557 62.300 0.271 0.000 0.989 388 V CB 1.870 33.760 31.823 0.113 0.000 1.040 388 V HN 0.841 nan 8.190 nan 0.000 0.434 389 N N 1.985 120.872 118.700 0.312 0.000 2.476 389 N HA 0.412 5.152 4.740 -0.000 0.000 0.287 389 N C 0.634 176.199 175.510 0.091 0.000 1.262 389 N CA -0.763 52.340 53.050 0.087 0.000 0.980 389 N CB 0.297 38.698 38.487 -0.144 0.000 1.163 389 N HN 0.632 nan 8.380 nan 0.000 0.592 390 R N -0.856 119.678 120.500 0.056 0.000 2.193 390 R HA -0.069 4.271 4.340 -0.000 0.000 0.229 390 R C 0.446 176.733 176.300 -0.023 0.000 1.110 390 R CA 1.124 57.235 56.100 0.019 0.000 0.988 390 R CB -0.248 30.070 30.300 0.030 0.000 0.871 390 R HN 0.639 nan 8.270 nan 0.000 0.458 391 E N -0.537 119.658 120.200 -0.008 0.000 2.511 391 E HA 0.030 4.379 4.350 -0.000 0.000 0.196 391 E C 0.937 177.537 176.600 -0.000 0.000 1.066 391 E CA 0.618 57.015 56.400 -0.005 0.000 0.871 391 E CB 0.237 29.942 29.700 0.007 0.000 0.863 391 E HN 0.472 nan 8.360 nan 0.000 0.520 392 G N 0.663 109.462 108.800 -0.002 0.000 2.143 392 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.248 392 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.248 392 G C 0.007 174.928 174.900 0.035 0.000 0.991 392 G CA 0.197 45.291 45.100 -0.010 0.000 0.689 392 G HN 0.038 nan 8.290 nan 0.000 0.522 393 K N -0.019 120.434 120.400 0.088 0.000 2.156 393 K HA 0.512 4.832 4.320 -0.000 0.000 0.250 393 K C 0.793 177.509 176.600 0.194 0.000 0.955 393 K CA -0.915 55.454 56.287 0.135 0.000 0.855 393 K CB 1.405 33.997 32.500 0.154 0.000 1.101 393 K HN 0.291 nan 8.250 nan 0.000 0.434 394 R N 0.873 121.465 120.500 0.153 0.000 2.641 394 R HA 0.149 4.489 4.340 -0.000 0.000 0.269 394 R C 0.557 176.840 176.300 -0.029 0.000 1.074 394 R CA 0.271 56.365 56.100 -0.010 0.000 1.133 394 R CB 0.191 30.495 30.300 0.007 0.000 1.029 394 R HN 0.694 nan 8.270 nan 0.000 0.488 395 F N -1.623 117.974 119.950 -0.589 0.000 3.031 395 F HA 0.419 4.946 4.527 -0.000 0.000 0.365 395 F C -0.664 174.495 175.800 -1.067 0.000 1.128 395 F CA -0.588 57.023 58.000 -0.649 0.000 1.068 395 F CB 0.569 39.445 39.000 -0.207 0.000 1.280 395 F HN 0.208 nan 8.300 nan 0.000 0.529 396 V N 1.507 120.422 119.914 -1.665 0.000 3.167 396 V HA 0.371 4.490 4.120 -0.000 0.000 0.293 396 V C -1.362 174.325 176.094 -0.679 0.000 1.379 396 V CA -0.971 60.754 62.300 -0.958 0.000 1.019 396 V CB 2.001 33.466 31.823 -0.597 0.000 1.115 396 V HN 0.260 nan 8.190 nan 0.000 0.442 397 N N 3.034 121.581 118.700 -0.255 0.000 2.416 397 N HA 0.086 4.825 4.740 -0.000 0.000 0.271 397 N C 0.713 176.130 175.510 -0.156 0.000 1.245 397 N CA 0.532 53.527 53.050 -0.092 0.000 0.940 397 N CB 1.129 39.629 38.487 0.021 0.000 1.175 397 N HN 0.680 nan 8.380 nan 0.000 0.483 398 E N 2.471 122.562 120.200 -0.181 0.000 2.401 398 E HA -0.085 4.265 4.350 -0.000 0.000 0.199 398 E C 0.804 177.341 176.600 -0.104 0.000 1.023 398 E CA 0.878 57.172 56.400 -0.176 0.000 0.859 398 E CB -0.190 29.400 29.700 -0.184 0.000 0.780 398 E HN 0.841 nan 8.360 nan 0.000 0.523 399 I N -2.900 117.632 120.570 -0.064 0.000 3.762 399 I HA 0.295 4.465 4.170 -0.000 0.000 0.333 399 I C 0.575 176.667 176.117 -0.042 0.000 1.566 399 I CA -0.470 60.801 61.300 -0.048 0.000 1.129 399 I CB 0.509 38.495 38.000 -0.023 0.000 1.218 399 I HN -0.212 nan 8.210 nan 0.000 0.456 400 T N 1.581 116.104 114.554 -0.050 0.000 2.771 400 T HA 0.298 4.648 4.350 -0.000 0.000 0.290 400 T C 0.851 175.521 174.700 -0.050 0.000 1.005 400 T CA 0.393 62.470 62.100 -0.038 0.000 0.944 400 T CB 0.829 69.679 68.868 -0.029 0.000 1.147 400 T HN 0.565 nan 8.240 nan 0.000 0.534 401 T N 0.191 114.720 114.554 -0.042 0.000 2.813 401 T HA 0.307 4.657 4.350 -0.000 0.000 0.297 401 T C 1.299 175.962 174.700 -0.061 0.000 1.036 401 T CA -0.531 61.538 62.100 -0.052 0.000 1.044 401 T CB 0.426 69.270 68.868 -0.040 0.000 0.993 401 T HN 0.612 nan 8.240 nan 0.000 0.535 402 R N 0.560 121.014 120.500 -0.078 0.000 2.148 402 R HA -0.043 4.297 4.340 -0.000 0.000 0.223 402 R C 1.939 178.213 176.300 -0.043 0.000 1.088 402 R CA 1.348 57.392 56.100 -0.094 0.000 0.985 402 R CB -0.284 29.936 30.300 -0.132 0.000 0.880 402 R HN 0.817 nan 8.270 nan 0.000 0.451 403 D N 0.919 121.306 120.400 -0.022 0.000 2.097 403 D HA -0.182 4.457 4.640 -0.000 0.000 0.195 403 D C 1.358 177.665 176.300 0.011 0.000 0.989 403 D CA 1.317 55.320 54.000 0.005 0.000 0.827 403 D CB -0.329 40.478 40.800 0.011 0.000 0.966 403 D HN 0.122 nan 8.370 nan 0.000 0.456 404 K N 0.455 120.857 120.400 0.002 0.000 2.103 404 K HA 0.122 4.441 4.320 -0.000 0.000 0.204 404 K C 2.318 178.926 176.600 0.013 0.000 1.052 404 K CA 1.041 57.335 56.287 0.012 0.000 0.945 404 K CB -0.160 32.344 32.500 0.006 0.000 0.722 404 K HN 0.174 nan 8.250 nan 0.000 0.443 405 A N 1.233 124.046 122.820 -0.012 0.000 1.902 405 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 405 A C 2.251 179.853 177.584 0.029 0.000 1.181 405 A CA 1.768 53.798 52.037 -0.011 0.000 0.623 405 A CB -0.569 18.395 19.000 -0.060 0.000 0.818 405 A HN 0.151 nan 8.150 nan 0.000 0.443 406 S N -0.168 115.544 115.700 0.020 0.000 2.370 406 S HA -0.092 4.378 4.470 -0.000 0.000 0.226 406 S C 2.311 176.949 174.600 0.064 0.000 1.033 406 S CA 1.305 59.533 58.200 0.048 0.000 1.011 406 S CB -0.482 62.758 63.200 0.067 0.000 0.852 406 S HN 0.804 nan 8.310 nan 0.000 0.457 407 A N 1.445 124.301 122.820 0.060 0.000 1.902 407 A HA 0.100 4.420 4.320 -0.000 0.000 0.217 407 A C 2.345 179.962 177.584 0.055 0.000 1.181 407 A CA 1.742 53.813 52.037 0.057 0.000 0.623 407 A CB -1.069 17.961 19.000 0.049 0.000 0.818 407 A HN 0.518 nan 8.150 nan 0.000 0.443 408 A N 0.019 122.890 122.820 0.085 0.000 1.877 408 A HA -0.085 4.234 4.320 -0.000 0.000 0.216 408 A C 2.123 179.760 177.584 0.088 0.000 1.186 408 A CA 1.546 53.668 52.037 0.142 0.000 0.620 408 A CB -0.633 18.510 19.000 0.239 0.000 0.822 408 A HN 0.490 nan 8.150 nan 0.000 0.443 409 I N -0.324 120.328 120.570 0.136 0.000 2.226 409 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 409 I C 2.185 178.230 176.117 -0.120 0.000 1.100 409 I CA 1.106 62.401 61.300 -0.009 0.000 1.374 409 I CB -0.307 37.729 38.000 0.061 0.000 1.057 409 I HN 0.264 nan 8.210 nan 0.000 0.413 410 L N 0.420 121.614 121.223 -0.049 0.000 2.353 410 L HA -0.138 4.202 4.340 -0.000 0.000 0.220 410 L C 2.438 179.267 176.870 -0.069 0.000 1.133 410 L CA 0.769 55.578 54.840 -0.053 0.000 0.798 410 L CB -0.472 41.598 42.059 0.019 0.000 0.922 410 L HN 0.246 nan 8.230 nan 0.000 0.445 411 A N -1.752 121.017 122.820 -0.085 0.000 2.238 411 A HA 0.060 4.380 4.320 -0.000 0.000 0.210 411 A C 1.019 178.511 177.584 -0.152 0.000 1.179 411 A CA 0.023 52.009 52.037 -0.085 0.000 0.827 411 A CB 0.027 19.000 19.000 -0.045 0.000 0.856 411 A HN 0.203 nan 8.150 nan 0.000 0.488 412 Q N 0.439 120.082 119.800 -0.262 0.000 2.382 412 Q HA 0.236 4.576 4.340 -0.000 0.000 0.229 412 Q C -0.199 175.689 176.000 -0.188 0.000 1.006 412 Q CA 0.048 55.659 55.803 -0.321 0.000 0.916 412 Q CB -0.125 28.268 28.738 -0.576 0.000 1.235 412 Q HN 0.269 nan 8.270 nan 0.000 0.512 413 T N 1.145 115.612 114.554 -0.145 0.000 2.822 413 T HA 0.250 4.600 4.350 -0.000 0.000 0.288 413 T C 1.109 175.761 174.700 -0.079 0.000 0.991 413 T CA 1.034 63.081 62.100 -0.088 0.000 1.176 413 T CB -0.214 68.618 68.868 -0.060 0.000 0.951 413 T HN 0.779 nan 8.240 nan 0.000 0.526 414 G N 3.216 111.975 108.800 -0.069 0.000 2.179 414 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 414 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 414 G C 0.505 175.348 174.900 -0.095 0.000 0.977 414 G CA 0.140 45.200 45.100 -0.068 0.000 0.641 414 G HN 0.800 nan 8.290 nan 0.000 0.533 415 K N -1.289 119.044 120.400 -0.111 0.000 3.069 415 K HA -0.154 4.166 4.320 -0.000 0.000 0.267 415 K C 0.683 177.190 176.600 -0.155 0.000 1.082 415 K CA 1.673 57.884 56.287 -0.127 0.000 0.782 415 K CB -1.964 30.468 32.500 -0.114 0.000 1.230 415 K HN 1.956 nan 8.250 nan 0.000 0.488 416 S N -2.487 113.113 115.700 -0.166 0.000 2.638 416 S HA 0.919 5.389 4.470 -0.000 0.000 0.274 416 S C -0.638 173.844 174.600 -0.197 0.000 1.157 416 S CA -0.575 57.507 58.200 -0.197 0.000 0.826 416 S CB 2.663 65.720 63.200 -0.239 0.000 1.139 416 S HN 0.530 nan 8.310 nan 0.000 0.474 417 A N 0.134 122.830 122.820 -0.207 0.000 2.525 417 A HA 0.870 5.189 4.320 -0.000 0.000 0.291 417 A C -2.237 175.195 177.584 -0.254 0.000 1.268 417 A CA -0.835 51.161 52.037 -0.069 0.000 0.712 417 A CB 0.674 19.781 19.000 0.178 0.000 1.320 417 A HN 0.850 nan 8.150 nan 0.000 0.456 418 Y N -0.294 120.044 120.300 0.064 0.000 2.361 418 Y HA 0.528 5.078 4.550 -0.000 0.000 0.337 418 Y C -0.125 175.801 175.900 0.042 0.000 0.965 418 Y CA -0.402 57.718 58.100 0.032 0.000 1.091 418 Y CB 1.734 40.199 38.460 0.008 0.000 1.182 418 Y HN 0.540 nan 8.280 nan 0.000 0.450 419 L N 5.051 126.365 121.223 0.152 0.000 2.410 419 L HA 0.240 4.580 4.340 -0.000 0.000 0.273 419 L C -0.532 176.453 176.870 0.191 0.000 1.152 419 L CA 0.041 54.981 54.840 0.167 0.000 0.855 419 L CB 0.242 42.420 42.059 0.198 0.000 1.129 419 L HN 0.462 nan 8.230 nan 0.000 0.463 420 I N 4.380 125.048 120.570 0.163 0.000 2.465 420 I HA 0.511 4.681 4.170 -0.000 0.000 0.291 420 I C -0.296 175.946 176.117 0.210 0.000 1.014 420 I CA -0.344 61.002 61.300 0.076 0.000 1.093 420 I CB 1.417 39.430 38.000 0.021 0.000 1.267 420 I HN 0.463 nan 8.210 nan 0.000 0.431 421 F N 3.404 123.471 119.950 0.195 0.000 2.789 421 F HA 0.703 5.229 4.527 -0.000 0.000 0.319 421 F C -0.817 175.173 175.800 0.317 0.000 1.168 421 F CA -1.059 57.062 58.000 0.202 0.000 0.934 421 F CB 0.820 39.898 39.000 0.131 0.000 1.375 421 F HN 0.421 nan 8.300 nan 0.000 0.480 422 D N -1.076 119.621 120.400 0.494 0.000 2.666 422 D HA 0.238 4.877 4.640 -0.000 0.000 0.252 422 D C -0.122 176.427 176.300 0.416 0.000 1.143 422 D CA -0.299 53.876 54.000 0.290 0.000 1.096 422 D CB 0.421 41.276 40.800 0.092 0.000 1.260 422 D HN 0.513 nan 8.370 nan 0.000 0.633 423 D N -0.834 119.708 120.400 0.236 0.000 2.312 423 D HA -0.092 4.548 4.640 -0.000 0.000 0.211 423 D C 1.938 178.321 176.300 0.137 0.000 0.964 423 D CA 1.100 55.240 54.000 0.233 0.000 0.877 423 D CB 0.101 40.985 40.800 0.139 0.000 0.924 423 D HN 0.446 nan 8.370 nan 0.000 0.515 424 S N -0.225 115.543 115.700 0.114 0.000 2.371 424 S HA -0.085 4.385 4.470 -0.000 0.000 0.224 424 S C 2.229 176.873 174.600 0.073 0.000 1.029 424 S CA 0.566 58.813 58.200 0.079 0.000 0.978 424 S CB -0.568 62.675 63.200 0.071 0.000 0.833 424 S HN 0.043 nan 8.310 nan 0.000 0.466 425 V N 2.646 122.627 119.914 0.112 0.000 2.358 425 V HA -0.121 3.999 4.120 -0.000 0.000 0.246 425 V C 2.941 179.010 176.094 -0.042 0.000 1.047 425 V CA 2.076 64.400 62.300 0.040 0.000 1.035 425 V CB -0.904 30.957 31.823 0.063 0.000 0.658 425 V HN 0.524 nan 8.190 nan 0.000 0.452 426 R N 0.966 121.481 120.500 0.023 0.000 2.083 426 R HA -0.278 4.062 4.340 -0.000 0.000 0.237 426 R C 2.358 178.630 176.300 -0.046 0.000 1.137 426 R CA 2.411 58.476 56.100 -0.058 0.000 0.951 426 R CB -0.286 29.999 30.300 -0.025 0.000 0.851 426 R HN 0.523 nan 8.270 nan 0.000 0.434 427 K N 0.490 120.891 120.400 0.002 0.000 2.283 427 K HA -0.053 4.267 4.320 -0.000 0.000 0.202 427 K C 1.718 178.308 176.600 -0.017 0.000 1.048 427 K CA 1.763 58.048 56.287 -0.003 0.000 0.948 427 K CB -0.044 32.466 32.500 0.017 0.000 0.742 427 K HN 0.260 nan 8.250 nan 0.000 0.458 428 S N -0.515 115.171 115.700 -0.023 0.000 2.527 428 S HA 0.038 4.508 4.470 -0.000 0.000 0.222 428 S C 0.379 174.952 174.600 -0.044 0.000 0.985 428 S CA -0.175 58.009 58.200 -0.026 0.000 0.921 428 S CB -0.022 63.168 63.200 -0.018 0.000 0.772 428 S HN 0.256 nan 8.310 nan 0.000 0.529 429 L N 2.093 123.277 121.223 -0.066 0.000 2.529 429 L HA 0.441 4.781 4.340 -0.000 0.000 0.260 429 L C 0.964 177.783 176.870 -0.085 0.000 0.997 429 L CA 0.123 54.918 54.840 -0.074 0.000 0.885 429 L CB 1.313 43.317 42.059 -0.091 0.000 1.185 429 L HN 0.205 nan 8.230 nan 0.000 0.442 430 S N 1.536 117.192 115.700 -0.072 0.000 2.442 430 S HA -0.195 4.275 4.470 -0.000 0.000 0.236 430 S C 1.799 176.331 174.600 -0.113 0.000 1.007 430 S CA 1.186 59.340 58.200 -0.078 0.000 0.965 430 S CB -0.235 62.928 63.200 -0.062 0.000 0.773 430 S HN 0.624 nan 8.310 nan 0.000 0.504 431 K N 1.964 122.288 120.400 -0.126 0.000 2.211 431 K HA 0.069 4.389 4.320 -0.000 0.000 0.204 431 K C 1.654 178.052 176.600 -0.337 0.000 1.047 431 K CA 1.379 57.539 56.287 -0.212 0.000 0.935 431 K CB -0.815 31.601 32.500 -0.141 0.000 0.728 431 K HN 0.575 nan 8.250 nan 0.000 0.452 432 I N 0.906 121.376 120.570 -0.167 0.000 2.454 432 I HA -0.243 3.927 4.170 -0.000 0.000 0.254 432 I C 1.182 177.233 176.117 -0.111 0.000 1.156 432 I CA 1.190 62.450 61.300 -0.067 0.000 1.433 432 I CB -0.325 37.586 38.000 -0.149 0.000 1.082 432 I HN 0.205 nan 8.210 nan 0.000 0.432 433 D N 1.094 121.412 120.400 -0.137 0.000 2.264 433 D HA -0.130 4.510 4.640 -0.000 0.000 0.208 433 D C 2.053 178.287 176.300 -0.110 0.000 0.966 433 D CA 0.960 54.906 54.000 -0.090 0.000 0.864 433 D CB -0.008 40.756 40.800 -0.059 0.000 0.933 433 D HN 0.335 nan 8.370 nan 0.000 0.499 434 K N -0.099 120.155 120.400 -0.242 0.000 2.097 434 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 434 K C 1.919 178.378 176.600 -0.237 0.000 1.050 434 K CA 0.790 56.916 56.287 -0.268 0.000 0.938 434 K CB -0.155 32.111 32.500 -0.391 0.000 0.718 434 K HN 0.175 nan 8.250 nan 0.000 0.442 435 Y N 0.691 120.987 120.300 -0.007 0.000 2.242 435 Y HA -0.081 4.469 4.550 -0.000 0.000 0.291 435 Y C 1.938 177.847 175.900 0.014 0.000 1.137 435 Y CA 0.555 58.660 58.100 0.009 0.000 1.181 435 Y CB -0.512 37.959 38.460 0.019 0.000 0.989 435 Y HN -0.033 nan 8.280 nan 0.000 0.527 436 I N -0.413 120.232 120.570 0.125 0.000 2.179 436 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 436 I C 2.646 178.761 176.117 -0.003 0.000 1.088 436 I CA 1.613 62.956 61.300 0.072 0.000 1.357 436 I CB -0.874 37.155 38.000 0.049 0.000 1.051 436 I HN 0.272 nan 8.210 nan 0.000 0.409 437 G N 0.671 109.462 108.800 -0.014 0.000 2.448 437 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 437 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 437 G C 1.562 176.428 174.900 -0.056 0.000 1.127 437 G CA 0.244 45.309 45.100 -0.057 0.000 0.766 437 G HN 0.244 nan 8.290 nan 0.000 0.552 438 L N 0.686 121.926 121.223 0.028 0.000 2.478 438 L HA 0.310 4.649 4.340 -0.000 0.000 0.223 438 L C 1.930 178.814 176.870 0.023 0.000 1.140 438 L CA 1.233 56.116 54.840 0.072 0.000 0.842 438 L CB -0.231 41.905 42.059 0.128 0.000 0.953 438 L HN 0.396 nan 8.230 nan 0.000 0.452 439 G N -1.019 107.771 108.800 -0.017 0.000 2.137 439 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.237 439 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.237 439 G C 0.672 175.585 174.900 0.021 0.000 1.002 439 G CA 0.519 45.604 45.100 -0.025 0.000 0.702 439 G HN 0.867 nan 8.290 nan 0.000 0.515 440 V N -3.678 116.273 119.914 0.060 0.000 3.376 440 V HA 0.807 4.927 4.120 -0.000 0.000 0.313 440 V C 0.871 177.019 176.094 0.090 0.000 1.393 440 V CA 0.798 63.133 62.300 0.058 0.000 1.125 440 V CB 0.621 32.471 31.823 0.044 0.000 1.037 440 V HN 1.728 nan 8.190 nan 0.000 0.440 441 A N 2.063 124.957 122.820 0.123 0.000 3.105 441 A HA 0.748 5.068 4.320 -0.000 0.000 0.336 441 A C -2.449 175.247 177.584 0.186 0.000 1.042 441 A CA -1.353 50.788 52.037 0.173 0.000 0.851 441 A CB 0.113 19.257 19.000 0.240 0.000 1.068 441 A HN 0.414 nan 8.150 nan 0.000 0.477 442 P HA 0.240 nan 4.420 nan 0.000 0.268 442 P C 0.041 177.361 177.300 0.033 0.000 1.208 442 P CA 0.559 63.700 63.100 0.069 0.000 0.777 442 P CB 1.167 32.889 31.700 0.038 0.000 0.875 443 T N -0.637 113.893 114.554 -0.040 0.000 2.864 443 T HA 0.697 5.047 4.350 -0.000 0.000 0.299 443 T C -1.784 172.815 174.700 -0.169 0.000 1.166 443 T CA -0.358 61.610 62.100 -0.220 0.000 1.007 443 T CB 1.226 69.876 68.868 -0.363 0.000 1.219 443 T HN 0.621 nan 8.240 nan 0.000 0.506 444 A N 1.620 124.315 122.820 -0.208 0.000 2.586 444 A HA 0.591 4.911 4.320 -0.000 0.000 0.291 444 A C -0.498 177.047 177.584 -0.065 0.000 1.062 444 A CA -0.197 51.779 52.037 -0.102 0.000 0.666 444 A CB 0.973 19.935 19.000 -0.064 0.000 1.281 444 A HN 0.840 nan 8.150 nan 0.000 0.421 445 D N -0.019 120.367 120.400 -0.024 0.000 2.340 445 D HA 0.238 4.878 4.640 -0.000 0.000 0.220 445 D C 0.506 176.887 176.300 0.135 0.000 1.039 445 D CA 0.906 54.913 54.000 0.010 0.000 0.866 445 D CB 0.047 40.839 40.800 -0.013 0.000 0.913 445 D HN 0.881 nan 8.370 nan 0.000 0.523 446 S N -1.319 114.453 115.700 0.120 0.000 2.556 446 S HA 0.374 4.844 4.470 -0.000 0.000 0.271 446 S C 0.507 175.060 174.600 -0.078 0.000 1.135 446 S CA -0.954 57.294 58.200 0.081 0.000 0.858 446 S CB 0.965 64.174 63.200 0.014 0.000 1.114 446 S HN -0.009 nan 8.310 nan 0.000 0.468 447 L N 1.834 122.876 121.223 -0.301 0.000 2.191 447 L HA -0.029 4.311 4.340 -0.000 0.000 0.212 447 L C 2.416 179.174 176.870 -0.187 0.000 1.103 447 L CA 0.826 55.465 54.840 -0.336 0.000 0.769 447 L CB -0.518 41.267 42.059 -0.456 0.000 0.908 447 L HN 0.687 nan 8.230 nan 0.000 0.438 448 V N 0.021 119.855 119.914 -0.135 0.000 2.358 448 V HA -0.276 3.843 4.120 -0.000 0.000 0.246 448 V C 2.448 178.491 176.094 -0.085 0.000 1.047 448 V CA 1.768 64.009 62.300 -0.097 0.000 1.035 448 V CB -0.299 31.482 31.823 -0.070 0.000 0.658 448 V HN 0.433 nan 8.190 nan 0.000 0.452 449 K N -0.488 119.869 120.400 -0.071 0.000 2.057 449 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 449 K C 2.152 178.707 176.600 -0.075 0.000 1.050 449 K CA 1.187 57.438 56.287 -0.060 0.000 0.935 449 K CB -0.259 32.216 32.500 -0.043 0.000 0.715 449 K HN 0.303 nan 8.250 nan 0.000 0.439 450 L N 0.544 121.713 121.223 -0.091 0.000 2.012 450 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 450 L C 2.293 179.081 176.870 -0.137 0.000 1.073 450 L CA 1.877 56.652 54.840 -0.108 0.000 0.748 450 L CB -0.815 41.171 42.059 -0.121 0.000 0.891 450 L HN 0.373 nan 8.230 nan 0.000 0.431 451 G N -0.428 108.283 108.800 -0.149 0.000 2.402 451 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.216 451 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.216 451 G C 1.633 176.451 174.900 -0.138 0.000 1.162 451 G CA 0.888 45.886 45.100 -0.170 0.000 0.777 451 G HN 0.306 nan 8.290 nan 0.000 0.539 452 K N -0.287 120.053 120.400 -0.101 0.000 2.147 452 K HA 0.078 4.398 4.320 -0.000 0.000 0.205 452 K C 2.473 179.030 176.600 -0.071 0.000 1.049 452 K CA 0.999 57.240 56.287 -0.077 0.000 0.936 452 K CB -0.217 32.248 32.500 -0.059 0.000 0.722 452 K HN 0.319 nan 8.250 nan 0.000 0.446 453 M N 0.155 119.710 119.600 -0.076 0.000 2.200 453 M HA -0.076 4.404 4.480 -0.000 0.000 0.265 453 M C 1.107 177.371 176.300 -0.060 0.000 1.066 453 M CA 1.268 56.534 55.300 -0.058 0.000 1.127 453 M CB 0.271 32.839 32.600 -0.053 0.000 1.379 453 M HN 0.025 nan 8.290 nan 0.000 0.420 454 E N -0.518 119.617 120.200 -0.107 0.000 2.481 454 E HA 0.193 4.543 4.350 -0.000 0.000 0.198 454 E C 0.798 177.303 176.600 -0.159 0.000 1.027 454 E CA 0.398 56.724 56.400 -0.123 0.000 0.900 454 E CB 0.546 30.099 29.700 -0.244 0.000 0.993 454 E HN 0.535 nan 8.360 nan 0.000 0.482 455 G N 2.045 110.763 108.800 -0.137 0.000 2.212 455 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.255 455 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.255 455 G C 0.091 174.888 174.900 -0.172 0.000 1.062 455 G CA 0.171 45.206 45.100 -0.109 0.000 0.815 455 G HN 0.227 nan 8.290 nan 0.000 0.497 456 I N 0.234 120.662 120.570 -0.236 0.000 2.441 456 I HA 0.260 4.430 4.170 -0.000 0.000 0.295 456 I C 0.317 176.347 176.117 -0.146 0.000 0.994 456 I CA -1.014 60.141 61.300 -0.241 0.000 1.144 456 I CB 1.539 39.322 38.000 -0.363 0.000 1.314 456 I HN 0.096 nan 8.210 nan 0.000 0.445 457 D N 4.942 125.280 120.400 -0.102 0.000 2.426 457 D HA -0.039 4.600 4.640 -0.000 0.000 0.261 457 D C 1.154 177.403 176.300 -0.086 0.000 1.245 457 D CA 0.456 54.411 54.000 -0.075 0.000 0.917 457 D CB 1.406 42.176 40.800 -0.050 0.000 1.123 457 D HN 0.793 nan 8.370 nan 0.000 0.508 458 G N 4.452 113.201 108.800 -0.086 0.000 2.418 458 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 458 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 458 G C 1.503 176.354 174.900 -0.082 0.000 1.158 458 G CA 1.122 46.166 45.100 -0.094 0.000 0.771 458 G HN 0.615 nan 8.290 nan 0.000 0.545 459 K N 0.673 121.037 120.400 -0.061 0.000 2.103 459 K HA 0.364 4.684 4.320 -0.000 0.000 0.204 459 K C 2.620 179.193 176.600 -0.044 0.000 1.052 459 K CA 1.175 57.432 56.287 -0.050 0.000 0.945 459 K CB -0.385 32.093 32.500 -0.036 0.000 0.722 459 K HN 0.162 nan 8.250 nan 0.000 0.443 460 A N 1.769 124.565 122.820 -0.040 0.000 1.933 460 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 460 A C 2.184 179.747 177.584 -0.034 0.000 1.175 460 A CA 1.147 53.168 52.037 -0.026 0.000 0.628 460 A CB -0.601 18.389 19.000 -0.016 0.000 0.814 460 A HN 0.283 nan 8.150 nan 0.000 0.444 461 L N 0.106 121.291 121.223 -0.063 0.000 2.012 461 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 461 L C 2.475 179.286 176.870 -0.098 0.000 1.073 461 L CA 2.832 57.620 54.840 -0.086 0.000 0.748 461 L CB -1.409 40.572 42.059 -0.131 0.000 0.891 461 L HN 0.408 nan 8.230 nan 0.000 0.431 462 T N -0.473 114.016 114.554 -0.108 0.000 2.684 462 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 462 T C 1.710 176.374 174.700 -0.060 0.000 1.036 462 T CA 1.824 63.856 62.100 -0.113 0.000 1.148 462 T CB -0.221 68.588 68.868 -0.099 0.000 0.863 462 T HN 0.467 nan 8.240 nan 0.000 0.436 463 E N 0.377 120.557 120.200 -0.034 0.000 2.106 463 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 463 E C 2.474 179.085 176.600 0.018 0.000 0.984 463 E CA 1.174 57.571 56.400 -0.006 0.000 0.806 463 E CB -0.231 29.468 29.700 -0.002 0.000 0.750 463 E HN 0.351 nan 8.360 nan 0.000 0.458 464 T N 0.765 115.330 114.554 0.019 0.000 2.684 464 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 464 T C 2.050 176.801 174.700 0.084 0.000 1.036 464 T CA 1.146 63.279 62.100 0.054 0.000 1.148 464 T CB -0.172 68.719 68.868 0.038 0.000 0.863 464 T HN -0.016 nan 8.240 nan 0.000 0.436 465 V N 1.384 121.324 119.914 0.042 0.000 2.358 465 V HA -0.119 4.001 4.120 -0.000 0.000 0.246 465 V C 2.818 178.983 176.094 0.118 0.000 1.047 465 V CA 1.596 63.947 62.300 0.085 0.000 1.035 465 V CB -1.132 30.687 31.823 -0.007 0.000 0.658 465 V HN 0.520 nan 8.190 nan 0.000 0.452 466 A N 0.318 123.172 122.820 0.056 0.000 1.883 466 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 466 A C 2.364 179.986 177.584 0.063 0.000 1.186 466 A CA 2.344 54.413 52.037 0.053 0.000 0.624 466 A CB -0.579 18.436 19.000 0.025 0.000 0.822 466 A HN 0.521 nan 8.150 nan 0.000 0.444 467 R N -2.082 118.461 120.500 0.071 0.000 2.081 467 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 467 R C 2.079 178.434 176.300 0.092 0.000 1.131 467 R CA 1.891 58.032 56.100 0.068 0.000 0.960 467 R CB -0.599 29.744 30.300 0.071 0.000 0.856 467 R HN 0.588 nan 8.270 nan 0.000 0.436 468 Y N 1.594 121.915 120.300 0.034 0.000 2.181 468 Y HA -0.212 4.338 4.550 -0.000 0.000 0.288 468 Y C 1.690 177.615 175.900 0.041 0.000 1.146 468 Y CA 2.028 60.154 58.100 0.044 0.000 1.164 468 Y CB -0.323 38.168 38.460 0.052 0.000 0.982 468 Y HN 0.185 nan 8.280 nan 0.000 0.515 469 N N -0.299 118.423 118.700 0.035 0.000 2.149 469 N HA -0.212 4.528 4.740 -0.000 0.000 0.188 469 N C 2.154 177.605 175.510 -0.099 0.000 1.019 469 N CA 1.512 54.536 53.050 -0.043 0.000 0.857 469 N CB -0.729 37.798 38.487 0.067 0.000 0.997 469 N HN 0.443 nan 8.380 nan 0.000 0.426 470 S N 0.207 115.869 115.700 -0.063 0.000 2.402 470 S HA 0.067 4.537 4.470 -0.000 0.000 0.229 470 S C 1.897 176.440 174.600 -0.094 0.000 1.021 470 S CA 0.395 58.561 58.200 -0.057 0.000 0.974 470 S CB -0.106 63.079 63.200 -0.025 0.000 0.800 470 S HN 0.238 nan 8.310 nan 0.000 0.484 471 L N 0.907 122.043 121.223 -0.145 0.000 2.109 471 L HA -0.004 4.336 4.340 -0.000 0.000 0.207 471 L C 2.520 179.267 176.870 -0.206 0.000 1.086 471 L CA 0.725 55.471 54.840 -0.158 0.000 0.760 471 L CB -0.573 41.396 42.059 -0.150 0.000 0.910 471 L HN 0.223 nan 8.230 nan 0.000 0.437 472 V N 0.041 119.760 119.914 -0.325 0.000 2.287 472 V HA -0.295 3.824 4.120 -0.000 0.000 0.248 472 V C 2.744 178.761 176.094 -0.127 0.000 1.053 472 V CA 2.171 64.315 62.300 -0.261 0.000 1.027 472 V CB -0.599 31.050 31.823 -0.290 0.000 0.646 472 V HN 0.648 nan 8.190 nan 0.000 0.447 473 S N 0.917 116.556 115.700 -0.101 0.000 2.383 473 S HA -0.162 4.308 4.470 -0.000 0.000 0.227 473 S C 2.003 176.574 174.600 -0.049 0.000 1.026 473 S CA 1.455 59.622 58.200 -0.056 0.000 0.981 473 S CB -0.614 62.563 63.200 -0.039 0.000 0.818 473 S HN 0.670 nan 8.310 nan 0.000 0.472 474 S N 0.924 116.589 115.700 -0.058 0.000 2.474 474 S HA 0.330 4.800 4.470 -0.000 0.000 0.235 474 S C 1.783 176.357 174.600 -0.042 0.000 0.997 474 S CA 0.562 58.736 58.200 -0.044 0.000 0.949 474 S CB -1.022 62.152 63.200 -0.044 0.000 0.766 474 S HN 1.489 nan 8.310 nan 0.000 0.517 475 G N 1.779 110.546 108.800 -0.055 0.000 2.143 475 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.249 475 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.249 475 G C -0.114 174.763 174.900 -0.039 0.000 0.981 475 G CA 0.381 45.455 45.100 -0.044 0.000 0.665 475 G HN 0.857 nan 8.290 nan 0.000 0.528 476 K N 0.035 120.407 120.400 -0.047 0.000 2.581 476 K HA 0.492 4.812 4.320 -0.000 0.000 0.249 476 K C -1.981 174.599 176.600 -0.032 0.000 0.966 476 K CA -0.841 55.428 56.287 -0.031 0.000 0.811 476 K CB 1.994 34.479 32.500 -0.024 0.000 1.223 476 K HN -0.032 nan 8.250 nan 0.000 0.438 477 D N 3.815 124.210 120.400 -0.008 0.000 2.453 477 D HA 0.026 4.666 4.640 -0.000 0.000 0.223 477 D C 0.901 177.204 176.300 0.005 0.000 1.183 477 D CA -0.198 53.814 54.000 0.020 0.000 0.933 477 D CB 1.047 41.903 40.800 0.093 0.000 1.038 477 D HN 0.621 nan 8.370 nan 0.000 0.513 478 T N -0.150 114.389 114.554 -0.025 0.000 3.085 478 T HA -0.063 4.287 4.350 -0.000 0.000 0.263 478 T C 0.964 175.596 174.700 -0.113 0.000 1.127 478 T CA 0.404 62.472 62.100 -0.053 0.000 1.103 478 T CB 0.193 69.031 68.868 -0.050 0.000 0.921 478 T HN 0.115 nan 8.240 nan 0.000 0.510 479 D N 0.637 120.954 120.400 -0.139 0.000 2.149 479 D HA 0.149 4.789 4.640 -0.000 0.000 0.206 479 D C 0.727 176.616 176.300 -0.685 0.000 0.967 479 D CA 0.816 54.572 54.000 -0.407 0.000 0.848 479 D CB -0.064 40.534 40.800 -0.338 0.000 0.998 479 D HN 0.517 nan 8.370 nan 0.000 0.474 480 F N -0.108 119.858 119.950 0.027 0.000 2.781 480 F HA 0.208 4.735 4.527 -0.000 0.000 0.322 480 F C 0.627 176.433 175.800 0.010 0.000 1.108 480 F CA -0.328 57.680 58.000 0.013 0.000 1.179 480 F CB 0.571 39.566 39.000 -0.008 0.000 1.072 480 F HN -0.238 nan 8.300 nan 0.000 0.545 481 E N 1.869 122.140 120.200 0.119 0.000 2.791 481 E HA -0.285 4.065 4.350 -0.000 0.000 0.271 481 E C 0.412 177.062 176.600 0.084 0.000 1.044 481 E CA 0.053 56.498 56.400 0.075 0.000 0.814 481 E CB -0.648 29.084 29.700 0.053 0.000 1.400 481 E HN 0.549 nan 8.360 nan 0.000 0.423 482 R N 1.189 121.759 120.500 0.117 0.000 2.480 482 R HA 0.042 4.382 4.340 -0.000 0.000 0.303 482 R C -1.364 174.974 176.300 0.064 0.000 0.985 482 R CA -0.106 56.048 56.100 0.092 0.000 1.051 482 R CB 0.612 30.989 30.300 0.128 0.000 0.935 482 R HN -0.017 nan 8.270 nan 0.000 0.410 483 P HA -0.045 nan 4.420 nan 0.000 0.240 483 P C -0.686 176.628 177.300 0.024 0.000 1.190 483 P CA 0.689 63.805 63.100 0.027 0.000 0.781 483 P CB 0.213 31.923 31.700 0.017 0.000 0.931 484 N N 0.731 119.451 118.700 0.033 0.000 2.448 484 N HA 0.251 4.990 4.740 -0.000 0.000 0.279 484 N C -1.320 174.221 175.510 0.051 0.000 1.025 484 N CA -0.444 52.625 53.050 0.031 0.000 0.898 484 N CB 1.345 39.846 38.487 0.024 0.000 1.303 484 N HN -0.132 nan 8.380 nan 0.000 0.495 485 L N 5.930 127.175 121.223 0.037 0.000 2.445 485 L HA 0.417 4.757 4.340 -0.000 0.000 0.252 485 L C -1.293 175.599 176.870 0.036 0.000 1.105 485 L CA -1.154 53.713 54.840 0.044 0.000 0.943 485 L CB 1.588 43.630 42.059 -0.029 0.000 1.277 485 L HN 0.442 nan 8.230 nan 0.000 0.465 486 P HA 0.020 nan 4.420 nan 0.000 0.224 486 P C 0.388 177.719 177.300 0.052 0.000 1.157 486 P CA 0.534 63.661 63.100 0.045 0.000 0.799 486 P CB 0.746 32.473 31.700 0.044 0.000 0.809 487 R N -0.876 119.676 120.500 0.085 0.000 2.668 487 R HA 0.644 4.984 4.340 -0.000 0.000 0.272 487 R C -1.255 175.122 176.300 0.129 0.000 1.019 487 R CA -0.673 55.481 56.100 0.091 0.000 0.894 487 R CB 2.313 32.670 30.300 0.094 0.000 1.228 487 R HN -0.071 nan 8.270 nan 0.000 0.460 488 A N 3.538 126.418 122.820 0.101 0.000 2.354 488 A HA 0.411 4.730 4.320 -0.000 0.000 0.269 488 A C -0.195 177.501 177.584 0.187 0.000 1.109 488 A CA -0.439 51.675 52.037 0.129 0.000 0.800 488 A CB 0.331 19.374 19.000 0.071 0.000 1.045 488 A HN 0.646 nan 8.150 nan 0.000 0.489 489 L N 3.016 124.395 121.223 0.260 0.000 2.389 489 L HA 0.250 4.590 4.340 -0.000 0.000 0.265 489 L C 0.812 177.857 176.870 0.292 0.000 1.167 489 L CA 0.046 55.054 54.840 0.281 0.000 1.045 489 L CB -0.805 41.450 42.059 0.327 0.000 1.351 489 L HN 1.009 nan 8.230 nan 0.000 0.419 490 N N 0.416 119.223 118.700 0.178 0.000 2.081 490 N HA 0.042 4.782 4.740 -0.000 0.000 0.230 490 N C -0.013 175.518 175.510 0.036 0.000 1.351 490 N CA -0.449 52.688 53.050 0.144 0.000 0.840 490 N CB 0.896 39.455 38.487 0.119 0.000 1.189 490 N HN 0.457 nan 8.380 nan 0.000 0.503 491 E N 1.334 121.526 120.200 -0.014 0.000 2.151 491 E HA 0.438 4.788 4.350 -0.000 0.000 0.275 491 E C 0.744 177.264 176.600 -0.133 0.000 0.936 491 E CA 0.033 56.408 56.400 -0.042 0.000 0.777 491 E CB 1.219 30.923 29.700 0.008 0.000 1.108 491 E HN 0.330 nan 8.360 nan 0.000 0.401 492 G N 4.488 113.205 108.800 -0.138 0.000 2.547 492 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.271 492 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.271 492 G C -0.094 174.580 174.900 -0.377 0.000 1.209 492 G CA 0.011 45.008 45.100 -0.171 0.000 0.959 492 G HN 0.673 nan 8.290 nan 0.000 0.563 493 N N -0.368 118.120 118.700 -0.352 0.000 2.405 493 N HA 0.591 5.331 4.740 -0.000 0.000 0.269 493 N C -0.707 174.328 175.510 -0.792 0.000 1.249 493 N CA 0.060 52.794 53.050 -0.526 0.000 0.974 493 N CB 0.403 38.651 38.487 -0.399 0.000 1.204 493 N HN 0.454 nan 8.380 nan 0.000 0.565 494 Y N -0.462 119.582 120.300 -0.427 0.000 2.446 494 Y HA 0.424 4.973 4.550 -0.000 0.000 0.338 494 Y C -0.555 174.920 175.900 -0.708 0.000 1.055 494 Y CA -0.596 57.267 58.100 -0.396 0.000 1.101 494 Y CB 1.027 39.355 38.460 -0.220 0.000 1.221 494 Y HN 0.333 nan 8.280 nan 0.000 0.460 495 Y N 0.425 120.550 120.300 -0.292 0.000 2.536 495 Y HA 0.798 5.348 4.550 -0.000 0.000 0.347 495 Y C -0.320 175.297 175.900 -0.470 0.000 1.000 495 Y CA -1.448 56.363 58.100 -0.482 0.000 1.051 495 Y CB 1.979 39.908 38.460 -0.884 0.000 1.259 495 Y HN 0.631 nan 8.280 nan 0.000 0.468 496 A N 2.944 125.713 122.820 -0.086 0.000 2.371 496 A HA 0.875 5.194 4.320 -0.000 0.000 0.311 496 A C -1.354 176.301 177.584 0.119 0.000 1.068 496 A CA -0.659 51.392 52.037 0.024 0.000 0.744 496 A CB 0.718 19.752 19.000 0.055 0.000 1.239 496 A HN 0.713 nan 8.150 nan 0.000 0.435 497 I N 1.586 122.252 120.570 0.161 0.000 2.447 497 I HA 0.286 4.455 4.170 -0.000 0.000 0.287 497 I C 0.109 176.214 176.117 -0.020 0.000 1.023 497 I CA -0.332 61.023 61.300 0.092 0.000 1.083 497 I CB 1.961 39.998 38.000 0.062 0.000 1.245 497 I HN 0.805 nan 8.210 nan 0.000 0.434 498 E N 6.407 126.511 120.200 -0.159 0.000 2.324 498 E HA 0.402 4.752 4.350 -0.000 0.000 0.271 498 E C -1.057 175.338 176.600 -0.342 0.000 1.028 498 E CA -0.375 55.686 56.400 -0.564 0.000 0.890 498 E CB 1.106 30.472 29.700 -0.556 0.000 1.004 498 E HN 0.490 nan 8.360 nan 0.000 0.431 499 V N 0.943 120.656 119.914 -0.335 0.000 2.962 499 V HA 0.809 4.929 4.120 -0.000 0.000 0.313 499 V C -0.393 175.587 176.094 -0.189 0.000 1.099 499 V CA -0.705 61.471 62.300 -0.206 0.000 0.971 499 V CB 1.912 33.655 31.823 -0.133 0.000 1.028 499 V HN 0.655 nan 8.190 nan 0.000 0.430 500 T N 2.427 116.886 114.554 -0.158 0.000 2.840 500 T HA 0.640 4.990 4.350 -0.000 0.000 0.317 500 T C -3.184 171.436 174.700 -0.134 0.000 1.401 500 T CA -1.160 60.844 62.100 -0.160 0.000 1.028 500 T CB 2.437 71.176 68.868 -0.215 0.000 1.317 500 T HN 0.726 nan 8.240 nan 0.000 0.495 501 P HA 0.446 nan 4.420 nan 0.000 0.269 501 P C -0.659 176.613 177.300 -0.048 0.000 1.209 501 P CA 0.053 63.141 63.100 -0.020 0.000 0.776 501 P CB 0.563 32.317 31.700 0.090 0.000 0.876 502 G N 1.036 109.887 108.800 0.084 0.000 2.563 502 G HA2 0.502 4.462 3.960 -0.000 0.000 0.302 502 G HA3 0.502 4.462 3.960 -0.000 0.000 0.302 502 G C -1.101 173.937 174.900 0.230 0.000 1.301 502 G CA -0.618 44.555 45.100 0.121 0.000 0.965 502 G HN 0.307 nan 8.290 nan 0.000 0.480 503 V N 1.032 121.088 119.914 0.237 0.000 2.555 503 V HA 0.223 4.343 4.120 -0.000 0.000 0.286 503 V C 0.801 177.009 176.094 0.189 0.000 1.044 503 V CA 0.293 62.702 62.300 0.182 0.000 1.026 503 V CB 1.076 32.960 31.823 0.101 0.000 0.981 503 V HN 0.989 nan 8.190 nan 0.000 0.480 504 H N 2.635 121.740 119.070 0.059 0.000 2.573 504 H HA 0.319 4.875 4.556 -0.000 0.000 0.236 504 H C 0.138 175.516 175.328 0.083 0.000 0.907 504 H CA 0.632 56.729 56.048 0.081 0.000 1.058 504 H CB 0.601 30.454 29.762 0.152 0.000 1.417 504 H HN 0.781 nan 8.280 nan 0.000 0.425 505 H N -0.364 118.648 119.070 -0.097 0.000 3.029 505 H HA 0.426 4.981 4.556 -0.000 0.000 0.358 505 H C -1.279 173.931 175.328 -0.196 0.000 1.129 505 H CA -0.261 55.666 56.048 -0.203 0.000 1.230 505 H CB 1.344 30.996 29.762 -0.184 0.000 1.827 505 H HN 0.214 nan 8.280 nan 0.000 0.530 506 T N 3.277 117.464 114.554 -0.612 0.000 2.770 506 T HA 0.213 4.562 4.350 -0.000 0.000 0.297 506 T C 0.929 175.482 174.700 -0.244 0.000 0.997 506 T CA -0.851 60.966 62.100 -0.471 0.000 0.949 506 T CB 0.856 69.174 68.868 -0.916 0.000 0.941 506 T HN 0.545 nan 8.240 nan 0.000 0.457 507 M N 2.714 122.343 119.600 0.048 0.000 2.394 507 M HA 0.218 4.698 4.480 -0.000 0.000 0.264 507 M C 1.616 178.011 176.300 0.159 0.000 1.073 507 M CA 0.623 56.038 55.300 0.192 0.000 1.111 507 M CB -0.301 32.437 32.600 0.230 0.000 1.401 507 M HN 0.868 nan 8.290 nan 0.000 0.448 508 G N -0.995 107.897 108.800 0.154 0.000 2.588 508 G HA2 0.582 4.542 3.960 -0.000 0.000 0.281 508 G HA3 0.582 4.542 3.960 -0.000 0.000 0.281 508 G C 0.037 175.015 174.900 0.131 0.000 1.236 508 G CA -0.060 45.137 45.100 0.162 0.000 0.969 508 G HN 0.515 nan 8.290 nan 0.000 0.504 509 G N -2.465 106.392 108.800 0.095 0.000 2.351 509 G HA2 0.422 4.382 3.960 -0.000 0.000 0.279 509 G HA3 0.422 4.382 3.960 -0.000 0.000 0.279 509 G C -0.963 173.948 174.900 0.018 0.000 1.297 509 G CA -0.130 45.009 45.100 0.065 0.000 0.886 509 G HN 1.110 nan 8.290 nan 0.000 0.493 510 V N 1.134 121.047 119.914 -0.001 0.000 2.740 510 V HA 0.354 4.474 4.120 -0.000 0.000 0.303 510 V C 1.188 177.263 176.094 -0.031 0.000 1.054 510 V CA 0.202 62.490 62.300 -0.020 0.000 1.106 510 V CB 1.337 33.147 31.823 -0.023 0.000 0.957 510 V HN 0.760 nan 8.190 nan 0.000 0.486 511 M N 6.526 126.107 119.600 -0.032 0.000 2.194 511 M HA 0.432 4.912 4.480 -0.000 0.000 0.347 511 M C -0.436 175.836 176.300 -0.046 0.000 1.439 511 M CA 0.158 55.437 55.300 -0.035 0.000 1.131 511 M CB -0.075 32.509 32.600 -0.026 0.000 1.733 511 M HN 0.736 nan 8.290 nan 0.000 0.467 512 I N 1.563 122.099 120.570 -0.056 0.000 2.846 512 I HA 0.689 4.859 4.170 -0.000 0.000 0.307 512 I C -0.772 175.334 176.117 -0.019 0.000 1.053 512 I CA -1.149 60.123 61.300 -0.045 0.000 1.050 512 I CB 1.787 39.755 38.000 -0.054 0.000 1.239 512 I HN 0.558 nan 8.210 nan 0.000 0.439 513 D N 0.903 121.308 120.400 0.008 0.000 2.511 513 D HA 0.181 4.821 4.640 -0.000 0.000 0.276 513 D C 1.072 177.434 176.300 0.105 0.000 1.220 513 D CA -0.047 53.977 54.000 0.039 0.000 1.077 513 D CB 0.227 41.043 40.800 0.027 0.000 1.126 513 D HN 0.747 nan 8.370 nan 0.000 0.583 514 T N -3.415 111.206 114.554 0.111 0.000 3.113 514 T HA -0.011 4.339 4.350 -0.000 0.000 0.263 514 T C 0.957 175.742 174.700 0.142 0.000 1.143 514 T CA 0.338 62.527 62.100 0.149 0.000 1.090 514 T CB -0.166 68.751 68.868 0.082 0.000 0.922 514 T HN 0.163 nan 8.240 nan 0.000 0.521 515 K N 0.882 121.365 120.400 0.139 0.000 2.397 515 K HA 0.608 4.928 4.320 -0.000 0.000 0.202 515 K C 1.223 177.969 176.600 0.244 0.000 1.022 515 K CA 0.278 56.661 56.287 0.161 0.000 1.141 515 K CB -0.098 32.491 32.500 0.148 0.000 0.857 515 K HN 0.436 nan 8.250 nan 0.000 0.514 516 A N 1.105 124.078 122.820 0.256 0.000 2.847 516 A HA -0.254 4.066 4.320 -0.000 0.000 0.263 516 A C -0.255 177.443 177.584 0.191 0.000 1.391 516 A CA 1.055 53.252 52.037 0.268 0.000 0.866 516 A CB -2.134 17.075 19.000 0.348 0.000 1.057 516 A HN 0.477 nan 8.150 nan 0.000 0.673 517 E N -0.201 120.020 120.200 0.034 0.000 2.316 517 E HA 0.420 4.770 4.350 -0.000 0.000 0.275 517 E C 0.160 176.653 176.600 -0.178 0.000 1.029 517 E CA -0.465 55.779 56.400 -0.261 0.000 0.871 517 E CB 1.363 30.905 29.700 -0.263 0.000 1.022 517 E HN 0.293 nan 8.360 nan 0.000 0.418 518 V N 4.587 124.362 119.914 -0.231 0.000 2.686 518 V HA 0.111 4.231 4.120 -0.000 0.000 0.295 518 V C 0.250 176.270 176.094 -0.123 0.000 1.055 518 V CA 0.347 62.566 62.300 -0.136 0.000 1.050 518 V CB 0.680 32.431 31.823 -0.119 0.000 0.984 518 V HN 0.669 nan 8.190 nan 0.000 0.482 519 M N 4.389 123.942 119.600 -0.080 0.000 2.602 519 M HA 0.449 4.929 4.480 -0.000 0.000 0.312 519 M C -0.112 176.159 176.300 -0.050 0.000 1.181 519 M CA -0.717 54.546 55.300 -0.062 0.000 0.910 519 M CB 2.010 34.583 32.600 -0.045 0.000 1.723 519 M HN 0.826 nan 8.290 nan 0.000 0.459 520 N N 1.210 119.885 118.700 -0.043 0.000 2.418 520 N HA 0.417 5.156 4.740 -0.000 0.000 0.283 520 N C 0.486 175.980 175.510 -0.028 0.000 1.267 520 N CA -0.318 52.711 53.050 -0.035 0.000 0.975 520 N CB 0.215 38.683 38.487 -0.033 0.000 1.167 520 N HN 0.699 nan 8.380 nan 0.000 0.581 521 A N -0.784 122.021 122.820 -0.025 0.000 2.125 521 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 521 A C 1.353 178.927 177.584 -0.016 0.000 1.156 521 A CA 1.154 53.179 52.037 -0.020 0.000 0.671 521 A CB -0.530 18.458 19.000 -0.020 0.000 0.794 521 A HN 0.621 nan 8.150 nan 0.000 0.459 522 K N -0.313 120.077 120.400 -0.017 0.000 2.458 522 K HA 0.144 4.464 4.320 -0.000 0.000 0.194 522 K C 0.263 176.856 176.600 -0.012 0.000 1.024 522 K CA 0.114 56.393 56.287 -0.013 0.000 1.108 522 K CB 0.006 32.498 32.500 -0.012 0.000 0.846 522 K HN 0.432 nan 8.250 nan 0.000 0.518 523 K N 0.378 120.769 120.400 -0.015 0.000 3.230 523 K HA -0.227 4.093 4.320 -0.000 0.000 0.285 523 K C -0.894 175.697 176.600 -0.016 0.000 1.196 523 K CA 0.651 56.930 56.287 -0.014 0.000 0.838 523 K CB -1.502 30.993 32.500 -0.008 0.000 1.262 523 K HN 0.410 nan 8.250 nan 0.000 0.492 524 Q N 0.542 120.330 119.800 -0.021 0.000 2.241 524 Q HA 0.413 4.753 4.340 -0.000 0.000 0.254 524 Q C 0.185 176.163 176.000 -0.037 0.000 0.917 524 Q CA -0.741 55.049 55.803 -0.022 0.000 0.919 524 Q CB 2.021 30.748 28.738 -0.018 0.000 1.237 524 Q HN -0.036 nan 8.270 nan 0.000 0.434 525 V N 3.262 123.151 119.914 -0.042 0.000 2.655 525 V HA 0.007 4.127 4.120 -0.000 0.000 0.300 525 V C 0.237 176.281 176.094 -0.083 0.000 1.044 525 V CA 0.104 62.358 62.300 -0.075 0.000 1.095 525 V CB 0.587 32.364 31.823 -0.077 0.000 0.952 525 V HN 0.696 nan 8.190 nan 0.000 0.485 526 I N 7.701 128.199 120.570 -0.121 0.000 2.291 526 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 526 I C -2.182 173.835 176.117 -0.166 0.000 1.064 526 I CA -2.249 58.984 61.300 -0.111 0.000 1.269 526 I CB 1.474 39.412 38.000 -0.102 0.000 1.418 526 I HN 0.494 nan 8.210 nan 0.000 0.485 527 P HA 0.143 nan 4.420 nan 0.000 0.263 527 P C 0.598 177.766 177.300 -0.219 0.000 1.195 527 P CA 0.696 63.736 63.100 -0.100 0.000 0.762 527 P CB 0.695 32.480 31.700 0.142 0.000 0.799 528 G N 2.463 110.822 108.800 -0.736 0.000 2.217 528 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.246 528 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.246 528 G C -0.209 174.519 174.900 -0.286 0.000 0.990 528 G CA -0.459 44.283 45.100 -0.596 0.000 0.627 528 G HN 0.556 nan 8.290 nan 0.000 0.522 529 L N 0.962 121.937 121.223 -0.414 0.000 2.282 529 L HA 0.786 5.126 4.340 -0.000 0.000 0.288 529 L C -0.619 175.970 176.870 -0.468 0.000 1.033 529 L CA -0.645 54.044 54.840 -0.251 0.000 0.807 529 L CB 0.824 42.786 42.059 -0.163 0.000 1.209 529 L HN 0.173 nan 8.230 nan 0.000 0.423 530 Y N 2.051 122.311 120.300 -0.067 0.000 2.570 530 Y HA 0.735 5.285 4.550 -0.000 0.000 0.345 530 Y C 0.611 176.501 175.900 -0.017 0.000 1.014 530 Y CA -0.739 57.337 58.100 -0.040 0.000 1.063 530 Y CB 2.400 40.843 38.460 -0.028 0.000 1.272 530 Y HN 0.610 nan 8.280 nan 0.000 0.477 531 G N 0.202 109.089 108.800 0.146 0.000 2.701 531 G HA2 0.738 4.698 3.960 -0.000 0.000 0.300 531 G HA3 0.738 4.698 3.960 -0.000 0.000 0.300 531 G C -1.927 173.023 174.900 0.083 0.000 1.410 531 G CA -0.794 44.353 45.100 0.079 0.000 1.014 531 G HN 0.804 nan 8.290 nan 0.000 0.509 532 A N 0.592 123.456 122.820 0.074 0.000 2.488 532 A HA 1.073 5.393 4.320 -0.000 0.000 0.298 532 A C 0.376 178.004 177.584 0.073 0.000 1.044 532 A CA 0.406 52.497 52.037 0.091 0.000 0.693 532 A CB 1.407 20.505 19.000 0.164 0.000 1.272 532 A HN 2.716 nan 8.150 nan 0.000 0.402 533 G N 0.727 109.562 108.800 0.059 0.000 2.548 533 G HA2 -0.091 3.868 3.960 -0.000 0.000 0.208 533 G HA3 -0.091 3.868 3.960 -0.000 0.000 0.208 533 G C 0.619 175.557 174.900 0.063 0.000 1.308 533 G CA 0.506 45.663 45.100 0.096 0.000 0.924 533 G HN 1.245 nan 8.290 nan 0.000 0.540 534 E N -0.835 119.410 120.200 0.074 0.000 2.333 534 E HA -0.024 4.325 4.350 -0.000 0.000 0.198 534 E C 2.465 179.048 176.600 -0.029 0.000 1.007 534 E CA 1.490 57.892 56.400 0.003 0.000 0.845 534 E CB -0.084 29.550 29.700 -0.109 0.000 0.766 534 E HN 0.704 nan 8.360 nan 0.000 0.507 535 V N 1.061 120.978 119.914 0.005 0.000 2.720 535 V HA -0.127 3.993 4.120 -0.000 0.000 0.256 535 V C 1.201 177.300 176.094 0.007 0.000 1.082 535 V CA 1.661 63.971 62.300 0.017 0.000 1.101 535 V CB -0.440 31.396 31.823 0.022 0.000 0.693 535 V HN 0.471 nan 8.190 nan 0.000 0.479 536 T N -1.437 113.105 114.554 -0.020 0.000 2.874 536 T HA 0.621 4.971 4.350 -0.000 0.000 0.281 536 T C 0.139 174.822 174.700 -0.028 0.000 0.994 536 T CA 0.004 62.073 62.100 -0.052 0.000 1.015 536 T CB 1.515 70.292 68.868 -0.151 0.000 1.028 536 T HN 0.442 nan 8.240 nan 0.000 0.523 537 G N -1.708 107.073 108.800 -0.033 0.000 2.473 537 G HA2 0.596 4.556 3.960 -0.000 0.000 0.321 537 G HA3 0.596 4.556 3.960 -0.000 0.000 0.321 537 G C 0.701 175.572 174.900 -0.048 0.000 1.200 537 G CA -0.469 44.631 45.100 -0.000 0.000 0.963 537 G HN 1.797 nan 8.290 nan 0.000 0.483 538 G N -1.197 107.584 108.800 -0.031 0.000 2.238 538 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 538 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 538 G C 1.187 176.006 174.900 -0.134 0.000 0.996 538 G CA 0.720 45.781 45.100 -0.064 0.000 0.632 538 G HN 1.147 nan 8.290 nan 0.000 0.503 539 V N 0.076 119.850 119.914 -0.232 0.000 2.446 539 V HA 0.080 4.200 4.120 -0.000 0.000 0.244 539 V C 1.872 177.662 176.094 -0.506 0.000 1.039 539 V CA 2.455 64.496 62.300 -0.432 0.000 1.045 539 V CB -0.363 31.042 31.823 -0.696 0.000 0.681 539 V HN 0.577 nan 8.190 nan 0.000 0.459 540 H N -0.758 118.297 119.070 -0.026 0.000 2.652 540 H HA 0.493 5.049 4.556 -0.000 0.000 0.274 540 H C 1.412 176.689 175.328 -0.086 0.000 1.021 540 H CA 0.381 56.405 56.048 -0.039 0.000 1.187 540 H CB 0.428 30.191 29.762 0.001 0.000 1.505 540 H HN 0.476 nan 8.280 nan 0.000 0.530 541 G N 1.325 110.097 108.800 -0.046 0.000 2.582 541 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.288 541 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.288 541 G C 1.221 175.920 174.900 -0.334 0.000 1.247 541 G CA 0.361 45.347 45.100 -0.191 0.000 0.972 541 G HN 0.517 nan 8.290 nan 0.000 0.557 542 A N -0.039 122.477 122.820 -0.506 0.000 2.251 542 A HA 0.501 4.820 4.320 -0.000 0.000 0.209 542 A C 0.911 178.390 177.584 -0.173 0.000 1.187 542 A CA 1.741 53.396 52.037 -0.635 0.000 0.823 542 A CB -0.326 18.297 19.000 -0.628 0.000 0.846 542 A HN 1.796 nan 8.150 nan 0.000 0.486 543 N N -1.044 117.593 118.700 -0.104 0.000 2.648 543 N HA 0.212 4.951 4.740 -0.000 0.000 0.272 543 N C -0.999 174.492 175.510 -0.033 0.000 1.118 543 N CA -0.458 52.568 53.050 -0.040 0.000 0.973 543 N CB 0.903 39.365 38.487 -0.043 0.000 1.565 543 N HN 0.234 nan 8.380 nan 0.000 0.542 544 R N 3.897 124.372 120.500 -0.043 0.000 2.390 544 R HA 0.431 4.771 4.340 -0.000 0.000 0.291 544 R C -0.492 175.739 176.300 -0.114 0.000 1.070 544 R CA -0.449 55.586 56.100 -0.108 0.000 1.014 544 R CB 0.581 30.663 30.300 -0.364 0.000 1.007 544 R HN 0.542 nan 8.270 nan 0.000 0.466 545 L N 3.338 124.515 121.223 -0.076 0.000 2.380 545 L HA 0.247 4.587 4.340 -0.000 0.000 0.273 545 L C 1.090 177.911 176.870 -0.082 0.000 1.138 545 L CA -0.363 54.441 54.840 -0.061 0.000 0.832 545 L CB 1.020 43.069 42.059 -0.016 0.000 1.124 545 L HN 0.843 nan 8.230 nan 0.000 0.454 546 G N 1.075 109.833 108.800 -0.069 0.000 2.305 546 G HA2 0.330 4.290 3.960 -0.000 0.000 0.243 546 G HA3 0.330 4.290 3.960 -0.000 0.000 0.243 546 G C 0.956 175.851 174.900 -0.007 0.000 1.288 546 G CA 0.459 45.532 45.100 -0.045 0.000 0.901 546 G HN 1.065 nan 8.290 nan 0.000 0.516 547 G N 2.123 110.930 108.800 0.012 0.000 2.213 547 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.236 547 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.236 547 G C 1.147 176.079 174.900 0.053 0.000 0.991 547 G CA 0.582 45.712 45.100 0.050 0.000 0.629 547 G HN 0.684 nan 8.290 nan 0.000 0.517 548 N N 0.560 119.264 118.700 0.007 0.000 2.422 548 N HA 0.410 5.150 4.740 -0.000 0.000 0.181 548 N C 2.252 177.810 175.510 0.080 0.000 1.080 548 N CA 1.412 54.506 53.050 0.073 0.000 0.893 548 N CB -0.109 38.442 38.487 0.106 0.000 0.973 548 N HN 0.673 nan 8.380 nan 0.000 0.456 549 A N 0.498 123.274 122.820 -0.073 0.000 1.903 549 A HA 0.047 4.367 4.320 -0.000 0.000 0.213 549 A C 1.881 179.528 177.584 0.106 0.000 1.185 549 A CA 0.578 52.593 52.037 -0.037 0.000 0.628 549 A CB -0.197 18.689 19.000 -0.189 0.000 0.830 549 A HN 0.089 nan 8.150 nan 0.000 0.446 550 I N -0.067 120.558 120.570 0.093 0.000 2.315 550 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 550 I C 2.655 178.861 176.117 0.148 0.000 1.117 550 I CA 1.656 63.031 61.300 0.124 0.000 1.404 550 I CB -1.348 36.719 38.000 0.112 0.000 1.071 550 I HN 0.351 nan 8.210 nan 0.000 0.419 551 S N 0.752 116.540 115.700 0.146 0.000 2.365 551 S HA -0.262 4.208 4.470 -0.000 0.000 0.225 551 S C 1.906 176.624 174.600 0.198 0.000 1.039 551 S CA 2.139 60.431 58.200 0.154 0.000 1.033 551 S CB -0.280 63.009 63.200 0.148 0.000 0.887 551 S HN 0.524 nan 8.310 nan 0.000 0.447 552 D N 1.543 122.102 120.400 0.264 0.000 2.087 552 D HA -0.155 4.485 4.640 -0.000 0.000 0.192 552 D C 2.012 178.523 176.300 0.353 0.000 0.993 552 D CA 2.056 56.283 54.000 0.379 0.000 0.828 552 D CB -0.671 40.384 40.800 0.424 0.000 0.968 552 D HN 0.662 nan 8.370 nan 0.000 0.448 553 I N -1.774 118.954 120.570 0.263 0.000 2.394 553 I HA -0.163 4.007 4.170 -0.000 0.000 0.251 553 I C 2.030 178.285 176.117 0.230 0.000 1.136 553 I CA 0.663 62.105 61.300 0.236 0.000 1.425 553 I CB -0.381 37.736 38.000 0.194 0.000 1.079 553 I HN -0.066 nan 8.210 nan 0.000 0.425 554 I N 1.898 122.598 120.570 0.217 0.000 2.163 554 I HA -0.184 3.985 4.170 -0.000 0.000 0.240 554 I C 2.696 178.896 176.117 0.140 0.000 1.081 554 I CA 1.665 63.102 61.300 0.228 0.000 1.353 554 I CB -1.870 36.276 38.000 0.244 0.000 1.054 554 I HN 0.280 nan 8.210 nan 0.000 0.407 555 T N 1.248 115.862 114.554 0.099 0.000 2.684 555 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 555 T C 1.813 176.444 174.700 -0.114 0.000 1.036 555 T CA 1.711 63.786 62.100 -0.041 0.000 1.148 555 T CB -0.353 68.444 68.868 -0.117 0.000 0.863 555 T HN 0.103 nan 8.240 nan 0.000 0.436 556 F N 0.929 120.894 119.950 0.025 0.000 2.335 556 F HA 0.209 4.736 4.527 -0.000 0.000 0.296 556 F C 2.573 178.389 175.800 0.025 0.000 1.091 556 F CA 0.515 58.523 58.000 0.014 0.000 1.399 556 F CB -0.847 38.167 39.000 0.024 0.000 1.067 556 F HN 0.201 nan 8.300 nan 0.000 0.520 557 G N -0.021 108.906 108.800 0.212 0.000 2.446 557 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 557 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 557 G C 1.799 176.735 174.900 0.060 0.000 1.168 557 G CA 0.923 46.112 45.100 0.148 0.000 0.771 557 G HN 0.243 nan 8.290 nan 0.000 0.551 558 R N -0.157 120.321 120.500 -0.037 0.000 2.081 558 R HA 0.055 4.395 4.340 -0.000 0.000 0.235 558 R C 2.423 178.615 176.300 -0.180 0.000 1.131 558 R CA 1.080 57.035 56.100 -0.242 0.000 0.960 558 R CB -0.392 29.494 30.300 -0.690 0.000 0.856 558 R HN 0.358 nan 8.270 nan 0.000 0.436 559 L N 0.651 121.802 121.223 -0.120 0.000 2.046 559 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 559 L C 2.165 179.012 176.870 -0.038 0.000 1.077 559 L CA 2.234 57.031 54.840 -0.072 0.000 0.747 559 L CB -1.087 40.927 42.059 -0.076 0.000 0.896 559 L HN 0.333 nan 8.230 nan 0.000 0.432 560 A N 0.026 122.847 122.820 0.001 0.000 1.902 560 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 560 A C 2.367 179.823 177.584 -0.213 0.000 1.181 560 A CA 1.534 53.533 52.037 -0.064 0.000 0.623 560 A CB -1.317 17.708 19.000 0.041 0.000 0.818 560 A HN 0.520 nan 8.150 nan 0.000 0.443 561 G N -0.492 108.241 108.800 -0.111 0.000 2.418 561 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 561 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 561 G C 1.434 176.265 174.900 -0.115 0.000 1.158 561 G CA 1.012 46.052 45.100 -0.100 0.000 0.771 561 G HN 0.666 nan 8.290 nan 0.000 0.545 562 E N 0.050 120.186 120.200 -0.106 0.000 2.158 562 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 562 E C 2.407 178.962 176.600 -0.076 0.000 0.982 562 E CA 0.442 56.794 56.400 -0.079 0.000 0.823 562 E CB 0.051 29.702 29.700 -0.081 0.000 0.766 562 E HN 0.342 nan 8.360 nan 0.000 0.468 563 E N 0.853 120.983 120.200 -0.116 0.000 2.072 563 E HA -0.127 4.222 4.350 -0.000 0.000 0.191 563 E C 2.117 178.617 176.600 -0.166 0.000 0.985 563 E CA 0.864 57.221 56.400 -0.072 0.000 0.801 563 E CB -0.172 29.545 29.700 0.028 0.000 0.750 563 E HN 0.194 nan 8.360 nan 0.000 0.452 564 A N 1.770 124.287 122.820 -0.505 0.000 1.883 564 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 564 A C 2.454 180.013 177.584 -0.042 0.000 1.186 564 A CA 2.354 54.122 52.037 -0.447 0.000 0.624 564 A CB -0.695 18.010 19.000 -0.491 0.000 0.822 564 A HN 0.277 nan 8.150 nan 0.000 0.444 565 A N -0.485 122.306 122.820 -0.049 0.000 1.902 565 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 565 A C 2.135 179.749 177.584 0.051 0.000 1.181 565 A CA 1.939 53.985 52.037 0.015 0.000 0.623 565 A CB -0.452 18.548 19.000 0.000 0.000 0.818 565 A HN 0.552 nan 8.150 nan 0.000 0.443 566 K N -1.804 118.628 120.400 0.053 0.000 2.026 566 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 566 K C 1.968 178.637 176.600 0.116 0.000 1.048 566 K CA 1.700 58.029 56.287 0.070 0.000 0.929 566 K CB -0.413 32.127 32.500 0.068 0.000 0.713 566 K HN 0.599 nan 8.250 nan 0.000 0.439 567 Y N 1.631 121.962 120.300 0.053 0.000 2.193 567 Y HA -0.303 4.247 4.550 -0.000 0.000 0.285 567 Y C 0.929 176.870 175.900 0.070 0.000 1.166 567 Y CA 1.563 59.720 58.100 0.095 0.000 1.181 567 Y CB 0.053 38.627 38.460 0.190 0.000 0.976 567 Y HN 0.197 nan 8.280 nan 0.000 0.520 568 S N 0.000 115.799 115.700 0.165 0.000 2.498 568 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 568 S CA 0.000 58.245 58.200 0.074 0.000 1.107 568 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 568 S HN 0.000 nan 8.310 nan 0.000 0.517