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 1q9i_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 cGVGAHVVQV LYDNAVKRNI DLRMNTRGIE VLKDDKGTVK GILVKGMYKG DATA SEQUENCE YYWVKADAVI LATGGFAKNN ERVAKLDPSL KGFISTNQPG AVGDGLDVAE DATA SEQUENCE NAGGALKDMQ YIQAHPTLSV KGGVMVTEAV RGNGAILVNR EGKRFVNEIT DATA SEQUENCE TRDKASAAIL AQTGKSAYLI FDDSVRKSLc 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 0.000 177.756 177.584 0.287 0.000 1.274 1 A CA 0.000 52.186 52.037 0.248 0.000 0.836 1 A CB 0.000 19.164 19.000 0.273 0.000 0.831 2 D N 0.180 120.670 120.400 0.149 0.000 2.354 2 D HA 0.096 4.736 4.640 -0.000 0.000 0.209 2 D C 0.134 176.475 176.300 0.068 0.000 1.015 2 D CA 1.411 55.505 54.000 0.157 0.000 0.867 2 D CB 0.266 41.129 40.800 0.106 0.000 0.933 2 D HN 0.692 nan 8.370 nan 0.000 0.520 3 N N -1.182 117.387 118.700 -0.217 0.000 2.825 3 N HA 0.074 4.814 4.740 -0.000 0.000 0.253 3 N C 0.128 175.085 175.510 -0.922 0.000 1.426 3 N CA -0.712 52.026 53.050 -0.521 0.000 0.851 3 N CB 1.149 39.545 38.487 -0.152 0.000 1.470 3 N HN -0.260 nan 8.380 nan 0.000 0.517 4 L N 0.308 121.056 121.223 -0.791 0.000 2.046 4 L HA 0.167 4.507 4.340 -0.000 0.000 0.208 4 L C 2.151 179.023 176.870 0.003 0.000 1.077 4 L CA 2.417 57.021 54.840 -0.394 0.000 0.747 4 L CB -1.096 40.935 42.059 -0.047 0.000 0.896 4 L HN 0.861 nan 8.230 nan 0.000 0.432 5 A N -0.918 121.812 122.820 -0.149 0.000 1.877 5 A HA -0.280 4.040 4.320 -0.000 0.000 0.216 5 A C 2.327 179.937 177.584 0.043 0.000 1.186 5 A CA 1.824 53.788 52.037 -0.122 0.000 0.620 5 A CB -0.771 17.922 19.000 -0.510 0.000 0.822 5 A HN 0.592 nan 8.150 nan 0.000 0.443 6 E N -1.237 118.967 120.200 0.006 0.000 2.085 6 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 6 E C 1.793 178.428 176.600 0.058 0.000 0.994 6 E CA 1.483 57.906 56.400 0.039 0.000 0.801 6 E CB -0.284 29.429 29.700 0.022 0.000 0.743 6 E HN 0.614 nan 8.360 nan 0.000 0.453 7 F N 0.860 120.771 119.950 -0.065 0.000 2.095 7 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 7 F C 2.052 177.825 175.800 -0.046 0.000 1.104 7 F CA 2.357 60.336 58.000 -0.036 0.000 1.232 7 F CB -0.324 38.662 39.000 -0.024 0.000 0.987 7 F HN 0.128 nan 8.300 nan 0.000 0.475 8 H N -0.739 118.395 119.070 0.107 0.000 2.395 8 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 8 H C 2.321 177.607 175.328 -0.070 0.000 1.070 8 H CA 2.098 58.167 56.048 0.034 0.000 1.356 8 H CB -0.566 29.270 29.762 0.123 0.000 1.401 8 H HN 0.285 nan 8.280 nan 0.000 0.524 9 V N -0.997 118.963 119.914 0.077 0.000 3.078 9 V HA -0.184 3.936 4.120 -0.000 0.000 0.265 9 V C 1.654 177.733 176.094 -0.025 0.000 1.122 9 V CA 1.181 63.506 62.300 0.041 0.000 1.141 9 V CB -0.467 31.396 31.823 0.066 0.000 0.735 9 V HN 0.383 nan 8.190 nan 0.000 0.498 10 Q N 2.633 122.371 119.800 -0.103 0.000 2.152 10 Q HA -0.166 4.174 4.340 -0.000 0.000 0.206 10 Q C 1.199 177.132 176.000 -0.112 0.000 0.985 10 Q CA 1.992 57.714 55.803 -0.135 0.000 0.863 10 Q CB -0.275 28.314 28.738 -0.248 0.000 0.904 10 Q HN 1.012 nan 8.270 nan 0.000 0.422 11 N N -1.359 117.271 118.700 -0.117 0.000 2.307 11 N HA 0.132 4.872 4.740 -0.000 0.000 0.248 11 N C -0.770 174.725 175.510 -0.025 0.000 1.322 11 N CA -0.040 52.968 53.050 -0.069 0.000 0.861 11 N CB 0.889 39.325 38.487 -0.085 0.000 1.303 11 N HN 0.071 nan 8.380 nan 0.000 0.498 12 Q N 0.342 120.144 119.800 0.003 0.000 2.451 12 Q HA 0.341 4.681 4.340 -0.000 0.000 0.281 12 Q C -0.950 175.078 176.000 0.047 0.000 1.099 12 Q CA -0.761 55.065 55.803 0.038 0.000 0.806 12 Q CB 2.306 31.093 28.738 0.083 0.000 1.419 12 Q HN 0.078 nan 8.270 nan 0.000 0.427 13 E N 0.117 120.348 120.200 0.051 0.000 2.314 13 E HA 0.101 4.451 4.350 -0.000 0.000 0.262 13 E C 0.625 177.278 176.600 0.089 0.000 1.093 13 E CA -0.109 56.325 56.400 0.058 0.000 0.908 13 E CB 1.002 30.731 29.700 0.048 0.000 1.091 13 E HN 0.765 nan 8.360 nan 0.000 0.425 14 C N 0.774 120.135 119.300 0.102 0.000 2.391 14 C HA -0.196 4.264 4.460 -0.000 0.000 0.276 14 C C 1.680 176.792 174.990 0.204 0.000 1.217 14 C CA 1.350 60.467 59.018 0.165 0.000 1.766 14 C CB -0.952 26.856 27.740 0.112 0.000 2.046 14 C HN 0.788 nan 8.230 nan 0.000 0.475 15 D N 1.321 121.805 120.400 0.141 0.000 2.352 15 D HA -0.055 4.585 4.640 -0.000 0.000 0.232 15 D C 1.673 178.054 176.300 0.134 0.000 1.055 15 D CA 1.075 55.166 54.000 0.151 0.000 0.891 15 D CB -0.609 40.253 40.800 0.103 0.000 0.897 15 D HN 0.619 nan 8.370 nan 0.000 0.529 16 S N -1.158 114.602 115.700 0.100 0.000 2.406 16 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 16 S C 1.838 176.454 174.600 0.027 0.000 1.020 16 S CA 0.626 58.861 58.200 0.058 0.000 0.965 16 S CB -0.603 62.625 63.200 0.047 0.000 0.798 16 S HN 0.421 nan 8.310 nan 0.000 0.488 17 C N 0.207 119.522 119.300 0.026 0.000 2.800 17 C HA 0.435 4.895 4.460 -0.000 0.000 0.379 17 C C 0.995 175.986 174.990 0.002 0.000 1.304 17 C CA -0.566 58.403 59.018 -0.080 0.000 1.960 17 C CB -0.735 26.859 27.740 -0.243 0.000 2.599 17 C HN 0.575 nan 8.230 nan 0.000 0.578 18 H N 1.371 120.545 119.070 0.173 0.000 2.496 18 H HA 0.300 4.856 4.556 -0.000 0.000 0.342 18 H C 0.341 175.739 175.328 0.116 0.000 1.170 18 H CA 0.538 56.679 56.048 0.155 0.000 1.274 18 H CB 1.159 30.965 29.762 0.073 0.000 1.538 18 H HN 0.287 nan 8.280 nan 0.000 0.542 19 T N -0.369 114.169 114.554 -0.027 0.000 2.795 19 T HA 0.006 4.356 4.350 -0.000 0.000 0.314 19 T C -1.527 173.115 174.700 -0.096 0.000 1.069 19 T CA -1.274 60.611 62.100 -0.358 0.000 1.071 19 T CB 0.404 69.012 68.868 -0.434 0.000 0.988 19 T HN 0.299 nan 8.240 nan 0.000 0.543 20 P HA -0.159 nan 4.420 nan 0.000 0.216 20 P C 1.207 178.483 177.300 -0.040 0.000 1.154 20 P CA 1.545 64.620 63.100 -0.042 0.000 0.865 20 P CB -0.056 31.617 31.700 -0.045 0.000 0.789 21 D N -3.195 117.170 120.400 -0.058 0.000 2.350 21 D HA 0.066 4.706 4.640 -0.000 0.000 0.213 21 D C 1.384 177.645 176.300 -0.065 0.000 1.031 21 D CA 0.932 54.901 54.000 -0.052 0.000 0.861 21 D CB -0.137 40.634 40.800 -0.049 0.000 0.926 21 D HN 0.279 nan 8.370 nan 0.000 0.520 22 G N 0.390 109.147 108.800 -0.071 0.000 2.217 22 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.246 22 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.246 22 G C 0.419 175.267 174.900 -0.087 0.000 0.990 22 G CA 0.352 45.377 45.100 -0.125 0.000 0.627 22 G HN 0.803 nan 8.290 nan 0.000 0.522 23 E N 1.200 121.375 120.200 -0.042 0.000 2.384 23 E HA 0.621 4.971 4.350 -0.000 0.000 0.266 23 E C 0.806 177.431 176.600 0.040 0.000 1.012 23 E CA 0.091 56.487 56.400 -0.007 0.000 0.901 23 E CB 0.263 29.954 29.700 -0.014 0.000 0.967 23 E HN 0.888 nan 8.360 nan 0.000 0.435 24 L N 2.520 123.789 121.223 0.076 0.000 2.490 24 L HA 0.035 4.375 4.340 -0.000 0.000 0.274 24 L C 2.200 179.098 176.870 0.047 0.000 1.201 24 L CA 0.382 55.275 54.840 0.088 0.000 0.869 24 L CB 0.791 42.904 42.059 0.089 0.000 1.123 24 L HN 0.910 nan 8.230 nan 0.000 0.484 25 S N 2.140 117.867 115.700 0.044 0.000 2.368 25 S HA -0.112 4.358 4.470 -0.000 0.000 0.225 25 S C 0.468 175.093 174.600 0.042 0.000 1.030 25 S CA 1.147 59.369 58.200 0.036 0.000 0.999 25 S CB -0.349 62.907 63.200 0.094 0.000 0.844 25 S HN 0.935 nan 8.310 nan 0.000 0.459 26 N N -1.309 117.422 118.700 0.052 0.000 3.465 26 N HA 0.207 4.947 4.740 -0.000 0.000 0.244 26 N C -1.151 174.419 175.510 0.100 0.000 1.454 26 N CA -0.254 52.832 53.050 0.060 0.000 0.865 26 N CB -0.250 38.271 38.487 0.058 0.000 1.439 26 N HN -0.166 nan 8.380 nan 0.000 0.480 27 D N -0.508 119.977 120.400 0.142 0.000 2.348 27 D HA 0.018 4.657 4.640 -0.000 0.000 0.216 27 D C 0.391 176.832 176.300 0.236 0.000 0.970 27 D CA 0.911 55.063 54.000 0.254 0.000 0.889 27 D CB -0.059 40.872 40.800 0.220 0.000 0.912 27 D HN 0.494 nan 8.370 nan 0.000 0.524 28 S N 0.122 115.903 115.700 0.135 0.000 2.562 28 S HA 0.074 4.544 4.470 -0.000 0.000 0.221 28 S C 1.166 175.792 174.600 0.043 0.000 0.975 28 S CA -0.147 58.115 58.200 0.104 0.000 0.918 28 S CB 0.185 63.441 63.200 0.094 0.000 0.772 28 S HN 0.306 nan 8.310 nan 0.000 0.531 29 L N 1.642 122.861 121.223 -0.007 0.000 3.739 29 L HA -0.270 4.070 4.340 -0.000 0.000 0.442 29 L C 1.251 178.119 176.870 -0.003 0.000 1.241 29 L CA 0.092 54.891 54.840 -0.068 0.000 0.819 29 L CB -2.423 39.506 42.059 -0.216 0.000 1.679 29 L HN 0.260 nan 8.230 nan 0.000 0.889 30 T N -1.617 112.964 114.554 0.046 0.000 2.674 30 T HA -0.247 4.103 4.350 -0.000 0.000 0.265 30 T C 1.444 176.173 174.700 0.048 0.000 1.039 30 T CA 2.074 64.206 62.100 0.054 0.000 1.150 30 T CB -0.180 68.733 68.868 0.076 0.000 0.864 30 T HN 0.604 nan 8.240 nan 0.000 0.427 31 Y N 2.019 122.307 120.300 -0.020 0.000 2.145 31 Y HA -0.170 4.379 4.550 -0.000 0.000 0.286 31 Y C 2.339 178.209 175.900 -0.050 0.000 1.145 31 Y CA 1.642 59.728 58.100 -0.024 0.000 1.148 31 Y CB -0.152 38.300 38.460 -0.013 0.000 0.981 31 Y HN 0.188 nan 8.280 nan 0.000 0.507 32 E N 0.177 120.413 120.200 0.061 0.000 2.077 32 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 32 E C 1.941 178.454 176.600 -0.144 0.000 0.989 32 E CA 1.466 57.825 56.400 -0.069 0.000 0.800 32 E CB -0.369 29.273 29.700 -0.097 0.000 0.746 32 E HN 0.468 nan 8.360 nan 0.000 0.452 33 N N -0.080 118.557 118.700 -0.104 0.000 2.166 33 N HA -0.097 4.643 4.740 -0.000 0.000 0.186 33 N C 1.607 177.053 175.510 -0.107 0.000 1.019 33 N CA 1.402 54.399 53.050 -0.087 0.000 0.856 33 N CB -0.185 38.276 38.487 -0.042 0.000 0.993 33 N HN 0.170 nan 8.380 nan 0.000 0.426 34 T N 1.803 116.267 114.554 -0.149 0.000 2.803 34 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 34 T C 1.803 176.377 174.700 -0.210 0.000 1.052 34 T CA 1.022 63.017 62.100 -0.176 0.000 1.136 34 T CB 0.003 68.736 68.868 -0.225 0.000 0.864 34 T HN 0.223 nan 8.240 nan 0.000 0.467 35 Q N 0.528 120.161 119.800 -0.278 0.000 2.079 35 Q HA -0.022 4.318 4.340 -0.000 0.000 0.200 35 Q C 2.797 178.728 176.000 -0.114 0.000 0.974 35 Q CA 0.998 56.668 55.803 -0.222 0.000 0.840 35 Q CB -1.325 27.268 28.738 -0.242 0.000 0.898 35 Q HN 0.598 nan 8.270 nan 0.000 0.430 36 C N 0.066 119.310 119.300 -0.094 0.000 2.398 36 C HA -0.091 4.369 4.460 -0.000 0.000 0.276 36 C C 2.841 177.855 174.990 0.040 0.000 1.222 36 C CA 0.620 59.633 59.018 -0.009 0.000 1.746 36 C CB -1.206 26.497 27.740 -0.061 0.000 2.039 36 C HN 0.243 nan 8.230 nan 0.000 0.470 37 V N 2.055 121.957 119.914 -0.020 0.000 2.427 37 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 37 V C 2.719 178.800 176.094 -0.022 0.000 1.051 37 V CA 2.345 64.638 62.300 -0.011 0.000 1.048 37 V CB -0.883 30.923 31.823 -0.029 0.000 0.666 37 V HN 0.790 nan 8.190 nan 0.000 0.456 38 S N -0.965 114.703 115.700 -0.053 0.000 2.400 38 S HA -0.241 4.229 4.470 -0.000 0.000 0.232 38 S C 1.849 176.412 174.600 -0.061 0.000 1.025 38 S CA 1.908 60.072 58.200 -0.061 0.000 0.993 38 S CB -0.838 62.312 63.200 -0.082 0.000 0.808 38 S HN 0.596 nan 8.310 nan 0.000 0.478 39 C N 0.127 119.386 119.300 -0.069 0.000 2.525 39 C HA 0.354 4.814 4.460 -0.000 0.000 0.291 39 C C 2.446 177.300 174.990 -0.227 0.000 1.351 39 C CA -0.009 58.918 59.018 -0.151 0.000 1.771 39 C CB -1.048 26.570 27.740 -0.203 0.000 2.177 39 C HN 0.660 nan 8.230 nan 0.000 0.510 40 H N 0.249 119.291 119.070 -0.046 0.000 2.595 40 H HA 0.305 4.861 4.556 -0.000 0.000 0.265 40 H C 1.382 176.667 175.328 -0.072 0.000 0.953 40 H CA 1.343 57.355 56.048 -0.061 0.000 1.197 40 H CB 0.391 30.102 29.762 -0.084 0.000 1.438 40 H HN 0.562 nan 8.280 nan 0.000 0.531 41 G N 0.949 109.770 108.800 0.036 0.000 2.603 41 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.686 41 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.686 41 G C 0.247 175.144 174.900 -0.005 0.000 1.286 41 G CA -0.313 44.787 45.100 0.000 0.000 0.871 41 G HN 0.373 nan 8.290 nan 0.000 0.568 42 T N -1.391 113.155 114.554 -0.013 0.000 2.701 42 T HA 0.410 4.759 4.350 -0.000 0.000 0.303 42 T C 1.850 176.537 174.700 -0.022 0.000 1.030 42 T CA 0.605 62.699 62.100 -0.011 0.000 1.010 42 T CB 0.921 69.786 68.868 -0.004 0.000 1.007 42 T HN 1.641 nan 8.240 nan 0.000 0.532 43 L N 1.414 122.634 121.223 -0.006 0.000 2.042 43 L HA 0.040 4.380 4.340 -0.000 0.000 0.210 43 L C 2.822 179.690 176.870 -0.002 0.000 1.076 43 L CA 2.382 57.224 54.840 0.004 0.000 0.749 43 L CB -1.439 40.645 42.059 0.041 0.000 0.893 43 L HN 0.942 nan 8.230 nan 0.000 0.432 44 A N -1.042 121.779 122.820 0.002 0.000 1.933 44 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 44 A C 2.162 179.734 177.584 -0.020 0.000 1.175 44 A CA 1.864 53.900 52.037 -0.001 0.000 0.628 44 A CB -0.553 18.449 19.000 0.002 0.000 0.814 44 A HN 0.618 nan 8.150 nan 0.000 0.444 45 E N -0.446 119.737 120.200 -0.030 0.000 2.072 45 E HA -0.089 4.260 4.350 -0.000 0.000 0.190 45 E C 1.960 178.520 176.600 -0.066 0.000 0.982 45 E CA 1.112 57.489 56.400 -0.038 0.000 0.803 45 E CB -0.246 29.437 29.700 -0.030 0.000 0.755 45 E HN 0.379 nan 8.360 nan 0.000 0.453 46 V N 1.619 121.466 119.914 -0.111 0.000 2.392 46 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 46 V C 2.351 178.322 176.094 -0.205 0.000 1.059 46 V CA 1.866 64.030 62.300 -0.226 0.000 1.051 46 V CB -0.759 30.792 31.823 -0.453 0.000 0.658 46 V HN 0.324 nan 8.190 nan 0.000 0.455 47 A N -0.569 122.194 122.820 -0.096 0.000 1.972 47 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 47 A C 2.157 179.731 177.584 -0.018 0.000 1.169 47 A CA 1.502 53.547 52.037 0.013 0.000 0.635 47 A CB -0.401 18.628 19.000 0.049 0.000 0.810 47 A HN 0.526 nan 8.150 nan 0.000 0.446 48 E N -0.227 119.950 120.200 -0.040 0.000 2.209 48 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 48 E C 2.040 178.608 176.600 -0.054 0.000 0.993 48 E CA 1.762 58.136 56.400 -0.044 0.000 0.819 48 E CB -0.567 29.109 29.700 -0.040 0.000 0.745 48 E HN 0.845 nan 8.360 nan 0.000 0.477 49 T N -2.263 112.255 114.554 -0.059 0.000 3.107 49 T HA 0.033 4.383 4.350 -0.000 0.000 0.249 49 T C 1.271 175.937 174.700 -0.058 0.000 1.096 49 T CA 0.779 62.843 62.100 -0.060 0.000 1.012 49 T CB -0.044 68.790 68.868 -0.057 0.000 0.977 49 T HN 0.057 nan 8.240 nan 0.000 0.527 50 T N -0.907 113.627 114.554 -0.034 0.000 3.415 50 T HA 0.397 4.747 4.350 -0.000 0.000 0.282 50 T C -0.175 174.464 174.700 -0.102 0.000 1.007 50 T CA -0.819 61.272 62.100 -0.014 0.000 0.958 50 T CB -0.171 68.819 68.868 0.203 0.000 1.171 50 T HN 0.212 nan 8.240 nan 0.000 0.500 51 K N 2.232 122.527 120.400 -0.176 0.000 2.368 51 K HA 0.293 4.613 4.320 -0.000 0.000 0.282 51 K C -0.009 176.326 176.600 -0.442 0.000 1.035 51 K CA -0.315 55.840 56.287 -0.219 0.000 0.973 51 K CB 0.489 32.894 32.500 -0.160 0.000 0.957 51 K HN 0.510 nan 8.250 nan 0.000 0.474 52 H N 1.033 119.874 119.070 -0.382 0.000 2.710 52 H HA 0.030 4.586 4.556 -0.000 0.000 0.361 52 H C 0.725 175.819 175.328 -0.392 0.000 1.175 52 H CA -0.563 55.191 56.048 -0.489 0.000 1.206 52 H CB 1.906 31.044 29.762 -1.039 0.000 1.750 52 H HN 0.746 nan 8.280 nan 0.000 0.553 53 E N 0.250 120.320 120.200 -0.216 0.000 2.085 53 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 53 E C 0.367 176.707 176.600 -0.432 0.000 0.994 53 E CA 1.439 57.623 56.400 -0.360 0.000 0.801 53 E CB 0.261 29.672 29.700 -0.482 0.000 0.743 53 E HN 0.516 nan 8.360 nan 0.000 0.453 54 H N -2.277 116.786 119.070 -0.013 0.000 2.893 54 H HA 0.150 4.705 4.556 -0.000 0.000 0.270 54 H C -0.725 174.624 175.328 0.035 0.000 1.095 54 H CA 0.269 56.343 56.048 0.043 0.000 1.186 54 H CB 0.507 30.338 29.762 0.115 0.000 1.562 54 H HN 0.187 nan 8.280 nan 0.000 0.536 55 Y N -1.235 118.968 120.300 -0.162 0.000 2.677 55 Y HA 0.483 5.033 4.550 -0.000 0.000 0.334 55 Y C -1.648 174.145 175.900 -0.177 0.000 1.196 55 Y CA -1.542 56.322 58.100 -0.393 0.000 1.059 55 Y CB 1.237 39.034 38.460 -1.105 0.000 1.315 55 Y HN -0.095 nan 8.280 nan 0.000 0.455 56 N N 0.391 119.055 118.700 -0.060 0.000 2.578 56 N HA 0.515 5.255 4.740 -0.000 0.000 0.282 56 N C 0.017 175.561 175.510 0.057 0.000 1.119 56 N CA 0.110 53.180 53.050 0.033 0.000 0.948 56 N CB 1.998 40.479 38.487 -0.011 0.000 1.546 56 N HN 1.049 nan 8.380 nan 0.000 0.525 57 A N 2.045 124.915 122.820 0.084 0.000 1.986 57 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 57 A C 1.012 178.328 177.584 -0.447 0.000 1.171 57 A CA 1.567 53.386 52.037 -0.364 0.000 0.640 57 A CB -0.609 17.852 19.000 -0.898 0.000 0.811 57 A HN 0.854 nan 8.150 nan 0.000 0.451 58 H N -1.749 117.285 119.070 -0.059 0.000 2.549 58 H HA 0.589 5.145 4.556 -0.000 0.000 0.279 58 H C 0.279 175.574 175.328 -0.055 0.000 1.018 58 H CA 0.468 56.481 56.048 -0.058 0.000 1.175 58 H CB 0.364 30.105 29.762 -0.035 0.000 1.485 58 H HN 0.461 nan 8.280 nan 0.000 0.543 59 A N 1.099 123.923 122.820 0.008 0.000 2.768 59 A HA 0.520 4.839 4.320 -0.000 0.000 0.299 59 A C -0.246 177.307 177.584 -0.052 0.000 1.171 59 A CA -0.513 51.518 52.037 -0.009 0.000 0.759 59 A CB 0.385 19.389 19.000 0.007 0.000 1.267 59 A HN 0.255 nan 8.150 nan 0.000 0.421 60 S N 0.751 116.393 115.700 -0.097 0.000 2.810 60 S HA 0.563 5.033 4.470 -0.000 0.000 0.315 60 S C 0.661 175.221 174.600 -0.066 0.000 1.138 60 S CA 0.035 58.129 58.200 -0.176 0.000 0.889 60 S CB 0.468 63.381 63.200 -0.478 0.000 1.236 60 S HN 1.011 nan 8.310 nan 0.000 0.548 61 H N -0.748 118.358 119.070 0.061 0.000 2.556 61 H HA 0.375 4.931 4.556 -0.000 0.000 0.268 61 H C -0.304 175.195 175.328 0.284 0.000 0.996 61 H CA -0.188 55.950 56.048 0.150 0.000 1.157 61 H CB -0.517 29.343 29.762 0.164 0.000 1.355 61 H HN 0.285 nan 8.280 nan 0.000 0.597 62 F N 3.753 123.631 119.950 -0.119 0.000 2.543 62 F HA 0.206 4.733 4.527 -0.000 0.000 0.375 62 F C -1.604 174.168 175.800 -0.047 0.000 1.075 62 F CA -3.533 54.433 58.000 -0.056 0.000 1.225 62 F CB 0.305 39.232 39.000 -0.122 0.000 1.099 62 F HN 0.203 nan 8.300 nan 0.000 0.561 63 P HA 0.485 nan 4.420 nan 0.000 0.279 63 P C 0.155 177.347 177.300 -0.180 0.000 1.276 63 P CA -0.023 63.059 63.100 -0.030 0.000 0.801 63 P CB 1.222 32.892 31.700 -0.051 0.000 1.127 64 G N -0.179 108.420 108.800 -0.334 0.000 2.693 64 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.226 64 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.226 64 G C -1.031 173.642 174.900 -0.378 0.000 1.354 64 G CA -0.523 44.109 45.100 -0.779 0.000 0.873 64 G HN 0.603 nan 8.290 nan 0.000 0.562 65 E N -0.729 119.254 120.200 -0.362 0.000 2.070 65 E HA 0.498 4.848 4.350 -0.000 0.000 0.261 65 E C 0.344 176.915 176.600 -0.049 0.000 0.926 65 E CA -0.280 56.073 56.400 -0.079 0.000 0.760 65 E CB 1.433 31.167 29.700 0.056 0.000 1.133 65 E HN 0.980 nan 8.360 nan 0.000 0.420 66 V N 2.414 122.317 119.914 -0.020 0.000 2.439 66 V HA 0.359 4.479 4.120 -0.000 0.000 0.271 66 V C 0.900 177.012 176.094 0.031 0.000 1.040 66 V CA -0.367 61.940 62.300 0.011 0.000 1.002 66 V CB 0.491 32.345 31.823 0.051 0.000 1.000 66 V HN 0.882 nan 8.190 nan 0.000 0.477 67 A N 4.561 127.400 122.820 0.032 0.000 2.511 67 A HA 0.098 4.417 4.320 -0.000 0.000 0.242 67 A C 1.474 179.095 177.584 0.062 0.000 1.069 67 A CA -0.056 52.006 52.037 0.042 0.000 0.763 67 A CB -0.013 19.012 19.000 0.043 0.000 1.001 67 A HN 1.051 nan 8.150 nan 0.000 0.498 68 C N 1.053 120.390 119.300 0.062 0.000 2.401 68 C HA -0.161 4.299 4.460 -0.000 0.000 0.276 68 C C 2.761 177.841 174.990 0.150 0.000 1.233 68 C CA 1.677 60.764 59.018 0.114 0.000 1.753 68 C CB -1.733 26.029 27.740 0.036 0.000 2.029 68 C HN 0.976 nan 8.230 nan 0.000 0.478 69 T N -0.902 113.703 114.554 0.085 0.000 3.163 69 T HA -0.053 4.297 4.350 -0.000 0.000 0.260 69 T C 1.457 176.233 174.700 0.128 0.000 1.156 69 T CA 1.280 63.437 62.100 0.094 0.000 1.072 69 T CB -0.435 68.443 68.868 0.017 0.000 0.937 69 T HN 0.522 nan 8.240 nan 0.000 0.528 70 S N 0.491 116.258 115.700 0.113 0.000 2.400 70 S HA -0.079 4.391 4.470 -0.000 0.000 0.232 70 S C 1.928 176.622 174.600 0.156 0.000 1.025 70 S CA 1.206 59.480 58.200 0.123 0.000 0.993 70 S CB -0.414 62.821 63.200 0.058 0.000 0.808 70 S HN 0.778 nan 8.310 nan 0.000 0.478 71 C N -0.915 118.436 119.300 0.085 0.000 3.095 71 C HA 0.268 4.728 4.460 -0.000 0.000 0.472 71 C C 0.482 175.411 174.990 -0.100 0.000 1.348 71 C CA -0.579 58.427 59.018 -0.019 0.000 2.206 71 C CB -0.357 27.264 27.740 -0.198 0.000 3.088 71 C HN 0.514 nan 8.230 nan 0.000 0.599 72 H N 1.821 120.932 119.070 0.069 0.000 2.724 72 H HA 0.374 4.930 4.556 -0.000 0.000 0.278 72 H C -0.131 175.225 175.328 0.047 0.000 1.159 72 H CA 0.184 56.267 56.048 0.058 0.000 1.254 72 H CB 0.860 30.638 29.762 0.026 0.000 1.412 72 H HN 0.271 nan 8.280 nan 0.000 0.488 73 S N 1.057 116.852 115.700 0.158 0.000 2.614 73 S HA 0.293 4.763 4.470 -0.000 0.000 0.265 73 S C 1.343 175.974 174.600 0.050 0.000 1.303 73 S CA -0.133 58.136 58.200 0.114 0.000 1.000 73 S CB 1.694 64.975 63.200 0.134 0.000 0.935 73 S HN 0.784 nan 8.310 nan 0.000 0.551 74 A N 1.032 123.836 122.820 -0.027 0.000 1.887 74 A HA 0.077 4.397 4.320 -0.000 0.000 0.210 74 A C 1.334 178.747 177.584 -0.285 0.000 1.221 74 A CA 0.463 52.366 52.037 -0.223 0.000 0.635 74 A CB -0.484 18.283 19.000 -0.388 0.000 0.881 74 A HN 0.867 nan 8.150 nan 0.000 0.456 75 H N 0.306 119.406 119.070 0.050 0.000 2.549 75 H HA 0.200 4.756 4.556 -0.000 0.000 0.279 75 H C -0.414 174.939 175.328 0.041 0.000 1.018 75 H CA 0.803 56.878 56.048 0.045 0.000 1.175 75 H CB 0.218 30.020 29.762 0.067 0.000 1.485 75 H HN 0.797 nan 8.280 nan 0.000 0.543 76 E N 0.160 120.428 120.200 0.113 0.000 2.412 76 E HA 0.329 4.679 4.350 -0.000 0.000 0.279 76 E C -0.989 175.667 176.600 0.092 0.000 0.984 76 E CA -1.014 55.444 56.400 0.097 0.000 0.788 76 E CB 2.030 31.792 29.700 0.103 0.000 1.277 76 E HN -0.127 nan 8.360 nan 0.000 0.455 77 K N 0.906 121.368 120.400 0.104 0.000 2.380 77 K HA 0.220 4.540 4.320 -0.000 0.000 0.267 77 K C -0.137 176.526 176.600 0.105 0.000 0.990 77 K CA 0.480 56.849 56.287 0.136 0.000 0.946 77 K CB 0.661 33.243 32.500 0.137 0.000 0.937 77 K HN 0.685 nan 8.250 nan 0.000 0.491 78 S N 1.347 117.114 115.700 0.111 0.000 2.651 78 S HA 0.607 5.077 4.470 -0.000 0.000 0.279 78 S C -0.627 174.019 174.600 0.076 0.000 1.148 78 S CA -1.162 57.089 58.200 0.085 0.000 0.837 78 S CB 1.302 64.563 63.200 0.101 0.000 1.138 78 S HN 0.445 nan 8.310 nan 0.000 0.478 79 M N 1.469 121.124 119.600 0.092 0.000 2.472 79 M HA 0.484 4.964 4.480 -0.000 0.000 0.331 79 M C -1.068 175.368 176.300 0.228 0.000 1.170 79 M CA -0.942 54.457 55.300 0.165 0.000 1.009 79 M CB 2.002 34.688 32.600 0.144 0.000 1.672 79 M HN 0.488 nan 8.290 nan 0.000 0.453 80 V N 2.663 122.707 119.914 0.218 0.000 2.408 80 V HA -0.012 4.108 4.120 -0.000 0.000 0.267 80 V C 0.508 176.719 176.094 0.195 0.000 1.047 80 V CA -0.006 62.353 62.300 0.100 0.000 0.937 80 V CB 0.217 32.034 31.823 -0.010 0.000 0.999 80 V HN 0.803 nan 8.190 nan 0.000 0.472 81 Y N 3.800 124.138 120.300 0.064 0.000 2.207 81 Y HA -0.261 4.289 4.550 -0.000 0.000 0.287 81 Y C 2.349 178.103 175.900 -0.243 0.000 1.156 81 Y CA 2.312 60.403 58.100 -0.015 0.000 1.182 81 Y CB 0.042 38.578 38.460 0.127 0.000 0.979 81 Y HN 0.693 nan 8.280 nan 0.000 0.521 82 C N 0.118 119.434 119.300 0.026 0.000 2.410 82 C HA -0.187 4.272 4.460 -0.000 0.000 0.281 82 C C 2.023 176.982 174.990 -0.051 0.000 1.318 82 C CA 0.939 59.995 59.018 0.064 0.000 1.776 82 C CB -1.112 26.789 27.740 0.269 0.000 1.942 82 C HN 0.523 nan 8.230 nan 0.000 0.508 83 D N 1.316 121.633 120.400 -0.138 0.000 2.350 83 D HA -0.072 4.568 4.640 -0.000 0.000 0.216 83 D C 2.210 178.178 176.300 -0.554 0.000 0.968 83 D CA 1.441 55.333 54.000 -0.181 0.000 0.894 83 D CB -0.294 40.536 40.800 0.049 0.000 0.909 83 D HN 0.686 nan 8.370 nan 0.000 0.520 84 S N -1.445 113.582 115.700 -1.122 0.000 2.481 84 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 84 S C 1.774 176.020 174.600 -0.591 0.000 0.996 84 S CA 0.482 57.905 58.200 -1.296 0.000 0.942 84 S CB -0.139 62.009 63.200 -1.754 0.000 0.768 84 S HN 0.297 nan 8.310 nan 0.000 0.520 85 C N -0.143 118.873 119.300 -0.474 0.000 3.836 85 C HA 0.485 4.945 4.460 -0.000 0.000 0.470 85 C C 0.484 175.163 174.990 -0.518 0.000 1.496 85 C CA -0.543 58.201 59.018 -0.457 0.000 2.135 85 C CB -0.434 26.996 27.740 -0.517 0.000 3.162 85 C HN 0.582 nan 8.230 nan 0.000 0.666 86 H N -0.240 118.646 119.070 -0.306 0.000 2.855 86 H HA 0.427 4.982 4.556 -0.000 0.000 0.363 86 H C -0.687 174.354 175.328 -0.478 0.000 1.185 86 H CA -0.182 55.559 56.048 -0.513 0.000 1.174 86 H CB 1.618 30.848 29.762 -0.888 0.000 1.857 86 H HN -0.101 nan 8.280 nan 0.000 0.565 87 S N 1.638 117.066 115.700 -0.454 0.000 2.139 87 S HA 0.236 4.706 4.470 -0.000 0.000 0.183 87 S C -0.515 173.805 174.600 -0.466 0.000 1.473 87 S CA -0.519 57.479 58.200 -0.336 0.000 1.263 87 S CB -0.594 62.478 63.200 -0.214 0.000 1.170 87 S HN 0.224 nan 8.310 nan 0.000 0.430 88 F N 2.013 121.677 119.950 -0.476 0.000 2.450 88 F HA 0.215 4.742 4.527 -0.000 0.000 0.339 88 F C 1.093 176.396 175.800 -0.828 0.000 1.146 88 F CA -1.128 56.272 58.000 -1.000 0.000 1.267 88 F CB 0.326 38.252 39.000 -1.790 0.000 1.178 88 F HN 0.152 nan 8.300 nan 0.000 0.585 89 D N 2.164 122.244 120.400 -0.534 0.000 2.402 89 D HA 0.162 4.802 4.640 -0.000 0.000 0.235 89 D C -1.106 175.087 176.300 -0.178 0.000 1.226 89 D CA 0.156 54.022 54.000 -0.224 0.000 0.918 89 D CB -0.531 40.220 40.800 -0.081 0.000 1.043 89 D HN 0.078 nan 8.370 nan 0.000 0.506 90 F N 1.704 121.702 119.950 0.081 0.000 2.556 90 F HA 0.395 4.922 4.527 -0.000 0.000 0.327 90 F C 1.112 176.960 175.800 0.080 0.000 1.059 90 F CA -1.155 56.909 58.000 0.107 0.000 0.953 90 F CB 1.416 40.468 39.000 0.086 0.000 1.227 90 F HN 0.272 nan 8.300 nan 0.000 0.478 91 N N 2.657 121.548 118.700 0.319 0.000 2.703 91 N HA 0.155 4.895 4.740 -0.000 0.000 0.283 91 N C -1.039 174.524 175.510 0.089 0.000 1.851 91 N CA -0.107 53.037 53.050 0.157 0.000 0.826 91 N CB 0.399 38.958 38.487 0.120 0.000 1.239 91 N HN 0.598 nan 8.380 nan 0.000 0.495 92 M N 2.029 121.666 119.600 0.062 0.000 2.238 92 M HA 0.267 4.747 4.480 -0.000 0.000 0.350 92 M C -2.236 174.038 176.300 -0.044 0.000 1.321 92 M CA -0.898 54.404 55.300 0.003 0.000 1.097 92 M CB 0.586 33.138 32.600 -0.079 0.000 1.713 92 M HN 0.116 nan 8.290 nan 0.000 0.455 93 P HA -0.026 nan 4.420 nan 0.000 0.265 93 P C -1.213 175.925 177.300 -0.271 0.000 1.193 93 P CA 0.460 63.315 63.100 -0.409 0.000 0.765 93 P CB 0.039 31.464 31.700 -0.457 0.000 0.823 94 Y N -1.259 119.068 120.300 0.044 0.000 4.177 94 Y HA -0.231 4.319 4.550 -0.000 0.000 0.227 94 Y C 0.925 176.855 175.900 0.051 0.000 1.154 94 Y CA 0.228 58.361 58.100 0.055 0.000 1.887 94 Y CB -2.637 35.864 38.460 0.068 0.000 1.594 94 Y HN 0.424 nan 8.280 nan 0.000 0.668 95 A N 1.045 123.913 122.820 0.079 0.000 2.386 95 A HA 0.600 4.920 4.320 -0.000 0.000 0.248 95 A C 0.679 178.312 177.584 0.082 0.000 1.082 95 A CA 0.229 52.310 52.037 0.073 0.000 0.789 95 A CB 0.587 19.618 19.000 0.051 0.000 1.025 95 A HN 0.439 nan 8.150 nan 0.000 0.490 96 K N 1.016 121.463 120.400 0.078 0.000 2.444 96 K HA 0.558 4.878 4.320 -0.000 0.000 0.252 96 K C -0.581 176.063 176.600 0.072 0.000 0.993 96 K CA -0.978 55.348 56.287 0.064 0.000 0.847 96 K CB 1.422 33.949 32.500 0.045 0.000 1.340 96 K HN 0.514 nan 8.250 nan 0.000 0.446 97 K N 1.624 122.062 120.400 0.062 0.000 2.436 97 K HA -0.056 4.264 4.320 -0.000 0.000 0.275 97 K C -0.589 176.065 176.600 0.090 0.000 0.999 97 K CA -0.528 55.812 56.287 0.089 0.000 0.980 97 K CB 0.475 33.012 32.500 0.061 0.000 0.919 97 K HN 0.652 nan 8.250 nan 0.000 0.484 98 W N 6.628 127.929 121.300 0.001 0.000 2.322 98 W HA 0.138 4.798 4.660 -0.000 0.000 0.328 98 W C -1.514 174.993 176.519 -0.020 0.000 1.395 98 W CA -0.206 57.129 57.345 -0.017 0.000 1.267 98 W CB 0.227 29.665 29.460 -0.037 0.000 1.259 98 W HN 0.367 nan 8.180 nan 0.000 0.560 99 L N 7.371 128.076 121.223 -0.864 0.000 2.562 99 L HA 0.344 4.683 4.340 -0.000 0.000 0.266 99 L C -1.163 175.240 176.870 -0.779 0.000 0.949 99 L CA -0.690 53.798 54.840 -0.586 0.000 0.879 99 L CB 1.553 43.453 42.059 -0.265 0.000 1.278 99 L HN 0.478 nan 8.230 nan 0.000 0.404 100 R N 3.050 123.243 120.500 -0.510 0.000 2.207 100 R HA 0.589 4.929 4.340 -0.000 0.000 0.334 100 R C -1.278 174.938 176.300 -0.140 0.000 1.013 100 R CA -0.044 55.878 56.100 -0.297 0.000 0.858 100 R CB 0.568 30.868 30.300 -0.000 0.000 1.094 100 R HN 0.574 nan 8.270 nan 0.000 0.457 101 D N 3.163 123.479 120.400 -0.140 0.000 2.363 101 D HA 0.103 4.743 4.640 -0.000 0.000 0.258 101 D C -1.320 174.942 176.300 -0.063 0.000 1.259 101 D CA -0.239 53.713 54.000 -0.080 0.000 0.921 101 D CB 0.816 41.570 40.800 -0.077 0.000 1.201 101 D HN 0.658 nan 8.370 nan 0.000 0.524 102 E N 2.818 122.996 120.200 -0.038 0.000 2.134 102 E HA 0.424 4.774 4.350 -0.000 0.000 0.278 102 E C -2.228 174.361 176.600 -0.018 0.000 0.959 102 E CA -1.930 54.454 56.400 -0.027 0.000 0.783 102 E CB 1.237 30.932 29.700 -0.007 0.000 1.095 102 E HN 0.093 nan 8.360 nan 0.000 0.399 103 P HA -0.013 nan 4.420 nan 0.000 0.266 103 P C -0.560 176.736 177.300 -0.006 0.000 1.195 103 P CA -0.052 63.041 63.100 -0.011 0.000 0.768 103 P CB 0.600 32.297 31.700 -0.006 0.000 0.838 104 T N -0.217 114.334 114.554 -0.006 0.000 2.813 104 T HA 0.131 4.481 4.350 -0.000 0.000 0.297 104 T C 1.532 176.231 174.700 -0.003 0.000 1.036 104 T CA -0.649 61.446 62.100 -0.007 0.000 1.044 104 T CB 0.302 69.161 68.868 -0.015 0.000 0.993 104 T HN 0.102 nan 8.240 nan 0.000 0.535 105 I N 1.067 121.634 120.570 -0.005 0.000 2.248 105 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 105 I C 2.932 179.047 176.117 -0.002 0.000 1.107 105 I CA 1.879 63.180 61.300 0.001 0.000 1.373 105 I CB -2.136 35.860 38.000 -0.007 0.000 1.055 105 I HN 0.898 nan 8.210 nan 0.000 0.418 106 A N 0.466 123.278 122.820 -0.013 0.000 1.933 106 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 106 A C 2.246 179.824 177.584 -0.010 0.000 1.175 106 A CA 1.452 53.479 52.037 -0.017 0.000 0.628 106 A CB -0.590 18.396 19.000 -0.024 0.000 0.814 106 A HN 0.471 nan 8.150 nan 0.000 0.444 107 E N -0.176 120.021 120.200 -0.006 0.000 2.153 107 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 107 E C 1.626 178.233 176.600 0.012 0.000 0.988 107 E CA 0.827 57.227 56.400 -0.001 0.000 0.811 107 E CB -0.252 29.448 29.700 -0.002 0.000 0.746 107 E HN 0.616 nan 8.360 nan 0.000 0.466 108 L N 0.387 121.625 121.223 0.025 0.000 2.551 108 L HA -0.052 4.287 4.340 -0.000 0.000 0.228 108 L C 2.327 179.214 176.870 0.028 0.000 1.153 108 L CA 0.138 55.014 54.840 0.059 0.000 0.851 108 L CB -0.342 41.780 42.059 0.105 0.000 0.959 108 L HN 0.148 nan 8.230 nan 0.000 0.451 109 A N 0.254 123.074 122.820 -0.002 0.000 2.076 109 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 109 A C 2.230 179.796 177.584 -0.030 0.000 1.160 109 A CA 1.490 53.511 52.037 -0.027 0.000 0.653 109 A CB -0.267 18.717 19.000 -0.027 0.000 0.801 109 A HN 0.239 nan 8.150 nan 0.000 0.455 110 K N 0.191 120.585 120.400 -0.012 0.000 2.360 110 K HA -0.085 4.235 4.320 -0.000 0.000 0.201 110 K C 0.092 176.685 176.600 -0.012 0.000 1.046 110 K CA 1.081 57.362 56.287 -0.009 0.000 0.945 110 K CB 0.007 32.508 32.500 0.002 0.000 0.750 110 K HN 0.347 nan 8.250 nan 0.000 0.464 111 D N 0.024 120.414 120.400 -0.016 0.000 2.519 111 D HA -0.017 4.623 4.640 -0.000 0.000 0.238 111 D C 0.972 177.189 176.300 -0.139 0.000 1.192 111 D CA 0.186 54.160 54.000 -0.044 0.000 0.835 111 D CB 0.388 41.197 40.800 0.016 0.000 0.975 111 D HN 0.037 nan 8.370 nan 0.000 0.490 112 K N 0.932 121.273 120.400 -0.098 0.000 2.034 112 K HA -0.155 4.165 4.320 -0.000 0.000 0.214 112 K C 0.579 177.115 176.600 -0.106 0.000 1.051 112 K CA 0.934 57.159 56.287 -0.104 0.000 0.931 112 K CB -0.037 32.423 32.500 -0.067 0.000 0.715 112 K HN 0.145 nan 8.250 nan 0.000 0.446 113 S N 0.128 115.786 115.700 -0.071 0.000 2.510 113 S HA 0.172 4.642 4.470 -0.000 0.000 0.279 113 S C 0.021 174.581 174.600 -0.065 0.000 1.284 113 S CA 0.182 58.349 58.200 -0.055 0.000 1.059 113 S CB 1.008 64.194 63.200 -0.025 0.000 0.901 113 S HN 0.470 nan 8.310 nan 0.000 0.491 114 E N 1.603 121.762 120.200 -0.069 0.000 3.779 114 E HA -0.194 4.156 4.350 -0.000 0.000 0.139 114 E C 1.501 177.980 176.600 -0.200 0.000 0.744 114 E CA 0.742 57.106 56.400 -0.059 0.000 2.913 114 E CB -1.243 28.469 29.700 0.020 0.000 1.337 114 E HN 0.704 nan 8.360 nan 0.000 0.719 115 R N 1.203 121.467 120.500 -0.394 0.000 2.073 115 R HA -0.005 4.335 4.340 -0.000 0.000 0.229 115 R C 2.240 178.418 176.300 -0.203 0.000 1.120 115 R CA 1.719 57.548 56.100 -0.451 0.000 0.967 115 R CB -0.152 29.835 30.300 -0.522 0.000 0.862 115 R HN 0.266 nan 8.270 nan 0.000 0.436 116 Q N 0.184 119.896 119.800 -0.147 0.000 2.124 116 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 116 Q C 2.205 178.178 176.000 -0.045 0.000 0.977 116 Q CA 1.472 57.219 55.803 -0.093 0.000 0.850 116 Q CB -0.118 28.575 28.738 -0.075 0.000 0.901 116 Q HN 0.356 nan 8.270 nan 0.000 0.429 117 A N 1.219 124.025 122.820 -0.024 0.000 1.877 117 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 117 A C 2.310 179.942 177.584 0.079 0.000 1.186 117 A CA 1.688 53.742 52.037 0.028 0.000 0.620 117 A CB -0.880 18.143 19.000 0.038 0.000 0.822 117 A HN 0.406 nan 8.150 nan 0.000 0.443 118 A N -0.307 122.567 122.820 0.089 0.000 1.877 118 A HA -0.055 4.264 4.320 -0.000 0.000 0.216 118 A C 2.148 179.883 177.584 0.252 0.000 1.186 118 A CA 1.556 53.720 52.037 0.211 0.000 0.620 118 A CB -0.632 18.511 19.000 0.238 0.000 0.822 118 A HN 0.475 nan 8.150 nan 0.000 0.443 119 L N -0.937 120.310 121.223 0.041 0.000 2.217 119 L HA -0.112 4.228 4.340 -0.000 0.000 0.211 119 L C 2.886 179.726 176.870 -0.051 0.000 1.107 119 L CA 0.739 55.470 54.840 -0.181 0.000 0.783 119 L CB -0.402 41.487 42.059 -0.283 0.000 0.919 119 L HN 0.449 nan 8.230 nan 0.000 0.442 120 A N -0.938 121.907 122.820 0.042 0.000 2.066 120 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 120 A C 1.467 179.147 177.584 0.160 0.000 1.157 120 A CA 0.459 52.539 52.037 0.072 0.000 0.670 120 A CB -0.177 18.849 19.000 0.043 0.000 0.804 120 A HN 0.323 nan 8.150 nan 0.000 0.453 121 S N -0.493 115.355 115.700 0.247 0.000 2.632 121 S HA 0.550 5.020 4.470 -0.000 0.000 0.267 121 S C 0.623 175.448 174.600 0.374 0.000 1.276 121 S CA -0.202 58.156 58.200 0.264 0.000 0.998 121 S CB 1.011 64.359 63.200 0.245 0.000 0.953 121 S HN 0.714 nan 8.310 nan 0.000 0.547 122 A N 2.862 125.796 122.820 0.191 0.000 2.466 122 A HA 0.374 4.694 4.320 -0.000 0.000 0.238 122 A C -2.196 175.301 177.584 -0.146 0.000 1.074 122 A CA -0.983 51.103 52.037 0.081 0.000 0.774 122 A CB -0.713 18.281 19.000 -0.009 0.000 1.015 122 A HN 0.538 nan 8.150 nan 0.000 0.498 123 P HA -0.009 nan 4.420 nan 0.000 0.271 123 P C 0.473 177.481 177.300 -0.486 0.000 1.216 123 P CA 0.166 62.532 63.100 -1.223 0.000 0.771 123 P CB 0.414 31.268 31.700 -1.411 0.000 0.864 124 H N 2.087 120.930 119.070 -0.378 0.000 2.423 124 H HA -0.052 4.504 4.556 -0.000 0.000 0.297 124 H C -0.416 174.788 175.328 -0.206 0.000 1.075 124 H CA 1.419 57.321 56.048 -0.243 0.000 1.342 124 H CB 0.423 29.988 29.762 -0.328 0.000 1.395 124 H HN 0.496 nan 8.280 nan 0.000 0.530 125 D N -1.145 119.200 120.400 -0.092 0.000 2.661 125 D HA 0.269 4.908 4.640 -0.000 0.000 0.228 125 D C -1.081 175.151 176.300 -0.113 0.000 1.183 125 D CA -0.473 53.481 54.000 -0.076 0.000 0.844 125 D CB 2.433 43.267 40.800 0.057 0.000 1.555 125 D HN -0.124 nan 8.370 nan 0.000 0.453 126 T N 0.944 115.450 114.554 -0.081 0.000 2.864 126 T HA 0.576 4.926 4.350 -0.000 0.000 0.299 126 T C -0.491 174.204 174.700 -0.009 0.000 1.011 126 T CA -0.575 61.490 62.100 -0.057 0.000 0.975 126 T CB 0.700 69.526 68.868 -0.069 0.000 0.962 126 T HN 0.312 nan 8.240 nan 0.000 0.448 127 V N 0.605 120.531 119.914 0.021 0.000 3.119 127 V HA 0.688 4.808 4.120 -0.000 0.000 0.311 127 V C 0.004 176.131 176.094 0.055 0.000 1.259 127 V CA -0.778 61.544 62.300 0.036 0.000 1.067 127 V CB 1.793 33.643 31.823 0.045 0.000 1.123 127 V HN 0.460 nan 8.190 nan 0.000 0.463 128 D N -0.085 120.349 120.400 0.057 0.000 2.201 128 D HA 0.210 4.850 4.640 -0.000 0.000 0.209 128 D C 0.328 176.684 176.300 0.093 0.000 0.961 128 D CA 1.403 55.447 54.000 0.072 0.000 0.861 128 D CB 0.710 41.545 40.800 0.058 0.000 0.997 128 D HN 0.384 nan 8.370 nan 0.000 0.486 129 V N 1.173 121.132 119.914 0.075 0.000 2.808 129 V HA 0.311 4.431 4.120 -0.000 0.000 0.308 129 V C -0.384 175.750 176.094 0.066 0.000 1.099 129 V CA -0.870 61.474 62.300 0.073 0.000 0.920 129 V CB 2.952 34.799 31.823 0.040 0.000 1.014 129 V HN -0.253 nan 8.190 nan 0.000 0.425 130 V N 4.707 124.665 119.914 0.074 0.000 2.459 130 V HA 0.541 4.661 4.120 -0.000 0.000 0.295 130 V C -0.269 175.853 176.094 0.047 0.000 1.029 130 V CA -0.592 61.745 62.300 0.062 0.000 0.874 130 V CB 1.967 33.835 31.823 0.076 0.000 0.985 130 V HN 0.620 nan 8.190 nan 0.000 0.438 131 V N 5.509 125.437 119.914 0.024 0.000 2.398 131 V HA 0.431 4.551 4.120 -0.000 0.000 0.286 131 V C -0.179 175.910 176.094 -0.009 0.000 1.026 131 V CA -0.600 61.705 62.300 0.009 0.000 0.868 131 V CB 1.920 33.739 31.823 -0.008 0.000 0.982 131 V HN 0.608 nan 8.190 nan 0.000 0.443 132 V N 4.018 123.933 119.914 0.000 0.000 2.311 132 V HA 0.889 5.009 4.120 -0.000 0.000 0.275 132 V C 0.534 176.616 176.094 -0.019 0.000 1.022 132 V CA 0.213 62.508 62.300 -0.009 0.000 0.830 132 V CB 0.602 32.429 31.823 0.007 0.000 1.012 132 V HN 1.284 nan 8.190 nan 0.000 0.452 133 G N 3.617 112.388 108.800 -0.049 0.000 3.187 133 G HA2 0.006 3.966 3.960 -0.000 0.000 0.682 133 G HA3 0.006 3.966 3.960 -0.000 0.000 0.682 133 G C -0.092 174.735 174.900 -0.121 0.000 1.266 133 G CA -0.278 44.791 45.100 -0.052 0.000 0.902 133 G HN 1.227 nan 8.290 nan 0.000 0.589 134 S N 1.283 116.896 115.700 -0.145 0.000 2.552 134 S HA 0.602 5.071 4.470 -0.000 0.000 0.246 134 S C 1.299 175.903 174.600 0.007 0.000 1.019 134 S CA 0.683 58.695 58.200 -0.315 0.000 1.045 134 S CB 0.533 63.528 63.200 -0.342 0.000 0.784 134 S HN 1.804 nan 8.310 nan 0.000 0.453 135 G N 1.008 109.848 108.800 0.067 0.000 2.494 135 G HA2 0.482 4.441 3.960 -0.000 0.000 0.270 135 G HA3 0.482 4.441 3.960 -0.000 0.000 0.270 135 G C 0.995 176.057 174.900 0.270 0.000 1.423 135 G CA -0.326 44.874 45.100 0.167 0.000 1.055 135 G HN 0.417 nan 8.290 nan 0.000 0.536 136 G N -0.533 108.399 108.800 0.221 0.000 2.408 136 G HA2 0.106 4.066 3.960 -0.000 0.000 0.217 136 G HA3 0.106 4.066 3.960 -0.000 0.000 0.217 136 G C 1.901 176.949 174.900 0.246 0.000 1.150 136 G CA 1.709 46.954 45.100 0.241 0.000 0.776 136 G HN 0.857 nan 8.290 nan 0.000 0.542 137 A N 0.843 123.779 122.820 0.193 0.000 1.898 137 A HA 0.214 4.534 4.320 -0.000 0.000 0.216 137 A C 2.667 180.347 177.584 0.161 0.000 1.181 137 A CA 1.994 54.139 52.037 0.180 0.000 0.620 137 A CB -0.942 18.147 19.000 0.148 0.000 0.819 137 A HN 0.460 nan 8.150 nan 0.000 0.442 138 G N -1.363 107.505 108.800 0.114 0.000 2.404 138 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.215 138 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.215 138 G C 1.351 176.279 174.900 0.046 0.000 1.174 138 G CA 0.969 46.088 45.100 0.031 0.000 0.780 138 G HN 0.377 nan 8.290 nan 0.000 0.537 139 F N 1.902 121.914 119.950 0.104 0.000 2.171 139 F HA -0.050 4.477 4.527 -0.000 0.000 0.300 139 F C 3.112 179.002 175.800 0.151 0.000 1.090 139 F CA 1.473 59.537 58.000 0.107 0.000 1.293 139 F CB -0.298 38.759 39.000 0.094 0.000 1.013 139 F HN 0.081 nan 8.300 nan 0.000 0.486 140 S N -0.134 115.803 115.700 0.396 0.000 2.368 140 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 140 S C 2.365 177.170 174.600 0.340 0.000 1.030 140 S CA 1.072 59.553 58.200 0.468 0.000 0.999 140 S CB -0.745 62.720 63.200 0.442 0.000 0.844 140 S HN 0.378 nan 8.310 nan 0.000 0.459 141 A N 1.569 124.508 122.820 0.197 0.000 1.898 141 A HA 0.140 4.460 4.320 -0.000 0.000 0.216 141 A C 2.363 180.009 177.584 0.104 0.000 1.181 141 A CA 1.670 53.769 52.037 0.103 0.000 0.620 141 A CB -1.093 17.943 19.000 0.060 0.000 0.819 141 A HN 0.510 nan 8.150 nan 0.000 0.442 142 A N -0.117 122.775 122.820 0.120 0.000 1.902 142 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 142 A C 2.131 179.800 177.584 0.141 0.000 1.181 142 A CA 1.539 53.637 52.037 0.102 0.000 0.623 142 A CB -0.580 18.464 19.000 0.073 0.000 0.818 142 A HN 0.494 nan 8.150 nan 0.000 0.443 143 I N 0.437 121.136 120.570 0.214 0.000 2.202 143 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 143 I C 2.948 179.215 176.117 0.249 0.000 1.091 143 I CA 1.600 63.032 61.300 0.220 0.000 1.368 143 I CB -0.253 37.885 38.000 0.230 0.000 1.058 143 I HN 0.524 nan 8.210 nan 0.000 0.410 144 S N 1.269 117.146 115.700 0.294 0.000 2.383 144 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 144 S C 2.215 176.869 174.600 0.090 0.000 1.026 144 S CA 0.865 59.183 58.200 0.197 0.000 0.981 144 S CB -0.482 62.738 63.200 0.032 0.000 0.818 144 S HN 0.379 nan 8.310 nan 0.000 0.472 145 A N 1.597 124.456 122.820 0.065 0.000 1.898 145 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 145 A C 2.434 180.047 177.584 0.047 0.000 1.181 145 A CA 1.977 54.032 52.037 0.030 0.000 0.620 145 A CB -1.625 17.383 19.000 0.013 0.000 0.819 145 A HN 0.568 nan 8.150 nan 0.000 0.442 146 T N 0.348 114.942 114.554 0.067 0.000 2.746 146 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 146 T C 1.383 176.119 174.700 0.060 0.000 1.039 146 T CA 1.600 63.735 62.100 0.060 0.000 1.142 146 T CB -0.410 68.496 68.868 0.064 0.000 0.866 146 T HN 0.440 nan 8.240 nan 0.000 0.444 147 D N 1.045 121.495 120.400 0.083 0.000 2.310 147 D HA 0.018 4.658 4.640 -0.000 0.000 0.212 147 D C 1.830 178.165 176.300 0.058 0.000 0.965 147 D CA 0.606 54.654 54.000 0.081 0.000 0.879 147 D CB -0.187 40.690 40.800 0.129 0.000 0.921 147 D HN 0.268 nan 8.370 nan 0.000 0.510 148 S N -0.990 114.739 115.700 0.047 0.000 2.605 148 S HA 0.311 4.780 4.470 -0.000 0.000 0.217 148 S C 1.508 176.123 174.600 0.025 0.000 0.958 148 S CA 0.424 58.642 58.200 0.029 0.000 0.919 148 S CB 0.749 63.959 63.200 0.016 0.000 0.780 148 S HN 0.412 nan 8.310 nan 0.000 0.507 149 G N 1.046 109.864 108.800 0.029 0.000 2.159 149 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.227 149 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.227 149 G C 0.084 174.999 174.900 0.025 0.000 0.986 149 G CA -0.191 44.923 45.100 0.024 0.000 0.651 149 G HN 0.799 nan 8.290 nan 0.000 0.523 150 A N -0.295 122.543 122.820 0.029 0.000 2.304 150 A HA 0.780 5.100 4.320 -0.000 0.000 0.301 150 A C 0.305 177.908 177.584 0.032 0.000 1.132 150 A CA 0.072 52.127 52.037 0.031 0.000 0.819 150 A CB 0.939 19.958 19.000 0.032 0.000 1.094 150 A HN 0.694 nan 8.150 nan 0.000 0.492 151 K N 1.745 122.164 120.400 0.032 0.000 2.276 151 K HA 0.508 4.828 4.320 -0.000 0.000 0.285 151 K C -1.115 175.508 176.600 0.039 0.000 1.062 151 K CA 0.092 56.398 56.287 0.032 0.000 0.918 151 K CB 0.604 33.121 32.500 0.027 0.000 1.055 151 K HN 0.355 nan 8.250 nan 0.000 0.477 152 V N 6.046 125.984 119.914 0.039 0.000 2.715 152 V HA 0.526 4.646 4.120 -0.000 0.000 0.310 152 V C -0.169 175.951 176.094 0.043 0.000 1.054 152 V CA -0.888 61.437 62.300 0.042 0.000 0.928 152 V CB 1.756 33.603 31.823 0.041 0.000 1.007 152 V HN 0.693 nan 8.190 nan 0.000 0.437 153 I N 4.339 124.937 120.570 0.047 0.000 2.406 153 I HA 0.422 4.591 4.170 -0.000 0.000 0.290 153 I C -1.018 175.117 176.117 0.029 0.000 0.999 153 I CA -0.676 60.654 61.300 0.050 0.000 1.124 153 I CB 1.849 39.895 38.000 0.076 0.000 1.289 153 I HN 0.383 nan 8.210 nan 0.000 0.441 154 L N 8.844 130.071 121.223 0.006 0.000 2.287 154 L HA 0.632 4.972 4.340 -0.000 0.000 0.287 154 L C -0.483 176.362 176.870 -0.041 0.000 1.022 154 L CA -0.279 54.532 54.840 -0.048 0.000 0.814 154 L CB 1.082 43.066 42.059 -0.124 0.000 1.217 154 L HN 0.481 nan 8.230 nan 0.000 0.420 155 I N 1.363 121.907 120.570 -0.042 0.000 2.603 155 I HA 0.846 5.016 4.170 -0.000 0.000 0.300 155 I C -0.997 175.091 176.117 -0.049 0.000 1.017 155 I CA -0.663 60.621 61.300 -0.026 0.000 1.098 155 I CB 2.103 40.097 38.000 -0.009 0.000 1.279 155 I HN 0.681 nan 8.210 nan 0.000 0.437 156 E N 4.130 124.313 120.200 -0.028 0.000 2.263 156 E HA 0.275 4.625 4.350 -0.000 0.000 0.268 156 E C -0.072 176.529 176.600 0.001 0.000 0.884 156 E CA -0.836 55.550 56.400 -0.024 0.000 0.766 156 E CB 2.024 31.707 29.700 -0.028 0.000 1.196 156 E HN 0.756 nan 8.360 nan 0.000 0.416 157 K N 2.972 123.374 120.400 0.004 0.000 2.155 157 K HA 0.093 4.413 4.320 -0.000 0.000 0.203 157 K C 0.253 176.876 176.600 0.039 0.000 1.052 157 K CA 0.493 56.785 56.287 0.010 0.000 0.948 157 K CB 0.071 32.575 32.500 0.007 0.000 0.728 157 K HN 0.356 nan 8.250 nan 0.000 0.448 158 E N 1.462 121.697 120.200 0.059 0.000 2.391 158 E HA 0.043 4.393 4.350 -0.000 0.000 0.255 158 E C -1.779 174.861 176.600 0.067 0.000 1.187 158 E CA -2.077 54.382 56.400 0.100 0.000 0.941 158 E CB 0.466 30.229 29.700 0.105 0.000 1.010 158 E HN 0.070 nan 8.360 nan 0.000 0.458 159 P HA -0.032 nan 4.420 nan 0.000 0.236 159 P C 0.451 177.724 177.300 -0.045 0.000 1.177 159 P CA 0.662 63.789 63.100 0.046 0.000 0.773 159 P CB 0.246 32.002 31.700 0.094 0.000 0.878 160 V N -2.310 117.515 119.914 -0.148 0.000 2.914 160 V HA 0.548 4.668 4.120 -0.000 0.000 0.314 160 V C 0.308 176.312 176.094 -0.151 0.000 1.084 160 V CA -1.934 60.246 62.300 -0.200 0.000 0.963 160 V CB 2.028 33.608 31.823 -0.404 0.000 1.025 160 V HN -0.016 nan 8.190 nan 0.000 0.432 161 I N 0.993 121.499 120.570 -0.106 0.000 3.004 161 I HA 0.802 4.972 4.170 -0.000 0.000 0.287 161 I C 1.190 177.274 176.117 -0.055 0.000 1.144 161 I CA 0.597 61.898 61.300 0.003 0.000 1.353 161 I CB 0.958 39.061 38.000 0.171 0.000 1.417 161 I HN 1.432 nan 8.210 nan 0.000 0.602 162 G N 1.604 110.449 108.800 0.076 0.000 2.238 162 G HA2 0.016 3.976 3.960 -0.000 0.000 0.217 162 G HA3 0.016 3.976 3.960 -0.000 0.000 0.217 162 G C 0.912 175.828 174.900 0.026 0.000 0.996 162 G CA 0.050 45.190 45.100 0.067 0.000 0.632 162 G HN 2.074 nan 8.290 nan 0.000 0.503 163 G N 0.841 109.637 108.800 -0.008 0.000 2.614 163 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.303 163 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.303 163 G C 0.849 175.754 174.900 0.009 0.000 1.270 163 G CA 0.990 46.097 45.100 0.012 0.000 0.988 163 G HN 1.019 nan 8.290 nan 0.000 0.551 164 N N 1.052 119.768 118.700 0.027 0.000 2.409 164 N HA 0.139 4.879 4.740 -0.000 0.000 0.179 164 N C 2.474 178.015 175.510 0.051 0.000 1.032 164 N CA 1.537 54.607 53.050 0.033 0.000 0.898 164 N CB -0.430 38.063 38.487 0.009 0.000 0.971 164 N HN 0.798 nan 8.380 nan 0.000 0.441 165 A N 2.113 124.970 122.820 0.062 0.000 1.933 165 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 165 A C 2.036 179.667 177.584 0.078 0.000 1.175 165 A CA 1.486 53.573 52.037 0.083 0.000 0.628 165 A CB -0.415 18.649 19.000 0.107 0.000 0.814 165 A HN 0.493 nan 8.150 nan 0.000 0.444 166 K N -0.034 120.401 120.400 0.057 0.000 2.442 166 K HA 0.043 4.363 4.320 -0.000 0.000 0.198 166 K C 1.098 177.762 176.600 0.106 0.000 1.044 166 K CA 1.341 57.664 56.287 0.060 0.000 0.948 166 K CB -0.404 32.091 32.500 -0.008 0.000 0.762 166 K HN 0.464 nan 8.250 nan 0.000 0.472 167 L N 0.845 122.127 121.223 0.097 0.000 2.585 167 L HA 0.254 4.594 4.340 -0.000 0.000 0.226 167 L C 0.895 177.815 176.870 0.084 0.000 1.113 167 L CA -0.529 54.371 54.840 0.101 0.000 0.876 167 L CB -0.049 42.072 42.059 0.102 0.000 1.072 167 L HN 0.152 nan 8.230 nan 0.000 0.468 168 A N 0.299 123.175 122.820 0.093 0.000 2.511 168 A HA 0.452 4.772 4.320 -0.000 0.000 0.242 168 A C 0.958 178.594 177.584 0.086 0.000 1.069 168 A CA 0.779 52.877 52.037 0.101 0.000 0.763 168 A CB 0.536 19.599 19.000 0.104 0.000 1.001 168 A HN 0.328 nan 8.150 nan 0.000 0.498 169 A N 2.569 125.442 122.820 0.089 0.000 2.080 169 A HA 0.471 4.790 4.320 -0.000 0.000 0.211 169 A C 2.050 179.676 177.584 0.070 0.000 1.708 169 A CA 1.035 53.114 52.037 0.070 0.000 0.825 169 A CB -0.961 18.085 19.000 0.075 0.000 1.261 169 A HN 1.310 nan 8.150 nan 0.000 0.573 170 G N -0.852 107.996 108.800 0.080 0.000 2.422 170 G HA2 0.385 4.345 3.960 -0.000 0.000 0.218 170 G HA3 0.385 4.345 3.960 -0.000 0.000 0.218 170 G C 0.829 175.769 174.900 0.067 0.000 1.140 170 G CA 1.290 46.429 45.100 0.066 0.000 0.775 170 G HN 1.753 nan 8.290 nan 0.000 0.545 171 G N -1.560 107.291 108.800 0.085 0.000 2.369 171 G HA2 0.319 4.279 3.960 -0.000 0.000 0.293 171 G HA3 0.319 4.279 3.960 -0.000 0.000 0.293 171 G C -1.177 173.796 174.900 0.121 0.000 1.301 171 G CA -0.280 44.884 45.100 0.106 0.000 0.913 171 G HN 0.465 nan 8.290 nan 0.000 0.540 172 M N 1.491 121.185 119.600 0.157 0.000 2.078 172 M HA 0.437 4.917 4.480 -0.000 0.000 0.320 172 M C -0.722 175.690 176.300 0.186 0.000 0.969 172 M CA -0.898 54.491 55.300 0.148 0.000 0.929 172 M CB 0.825 33.503 32.600 0.131 0.000 1.504 172 M HN 0.489 nan 8.290 nan 0.000 0.419 173 N N 3.512 122.307 118.700 0.157 0.000 2.518 173 N HA 0.669 5.409 4.740 -0.000 0.000 0.266 173 N C -0.998 174.595 175.510 0.138 0.000 1.196 173 N CA 0.106 53.265 53.050 0.182 0.000 0.947 173 N CB 1.422 39.989 38.487 0.133 0.000 1.098 173 N HN 0.767 nan 8.380 nan 0.000 0.450 174 A N 0.121 123.046 122.820 0.175 0.000 2.599 174 A HA 0.822 5.141 4.320 -0.000 0.000 0.294 174 A C -1.673 176.039 177.584 0.214 0.000 1.055 174 A CA -0.512 51.579 52.037 0.090 0.000 0.683 174 A CB 1.013 19.930 19.000 -0.138 0.000 1.278 174 A HN 0.748 nan 8.150 nan 0.000 0.412 175 A N -0.066 122.869 122.820 0.191 0.000 2.589 175 A HA 0.652 4.972 4.320 -0.000 0.000 0.296 175 A C -2.009 175.734 177.584 0.266 0.000 1.062 175 A CA -0.287 51.912 52.037 0.269 0.000 0.686 175 A CB 0.970 20.089 19.000 0.199 0.000 1.282 175 A HN 1.855 nan 8.150 nan 0.000 0.404 176 W N 3.634 124.972 121.300 0.063 0.000 2.282 176 W HA 0.542 5.202 4.660 -0.000 0.000 0.322 176 W C 0.351 176.916 176.519 0.076 0.000 1.011 176 W CA -0.474 56.916 57.345 0.075 0.000 1.392 176 W CB 0.834 30.328 29.460 0.056 0.000 1.215 176 W HN 0.900 nan 8.180 nan 0.000 0.394 177 T N 1.415 116.114 114.554 0.243 0.000 2.874 177 T HA 0.155 4.505 4.350 -0.000 0.000 0.281 177 T C 0.938 175.606 174.700 -0.053 0.000 0.994 177 T CA -0.286 61.865 62.100 0.085 0.000 1.015 177 T CB 1.507 70.487 68.868 0.187 0.000 1.028 177 T HN 0.337 nan 8.240 nan 0.000 0.523 178 D N 0.830 121.192 120.400 -0.063 0.000 2.158 178 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 178 D C 2.113 178.407 176.300 -0.011 0.000 0.995 178 D CA 1.446 55.396 54.000 -0.083 0.000 0.846 178 D CB -0.273 40.496 40.800 -0.051 0.000 0.941 178 D HN 0.632 nan 8.370 nan 0.000 0.456 179 Q N 0.417 120.266 119.800 0.082 0.000 2.084 179 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 179 Q C 2.249 178.302 176.000 0.088 0.000 0.978 179 Q CA 1.168 57.041 55.803 0.116 0.000 0.844 179 Q CB -0.174 28.713 28.738 0.248 0.000 0.898 179 Q HN 0.418 nan 8.270 nan 0.000 0.426 180 Q N 0.219 120.110 119.800 0.150 0.000 2.050 180 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 180 Q C 1.955 178.044 176.000 0.147 0.000 0.980 180 Q CA 1.264 57.163 55.803 0.159 0.000 0.840 180 Q CB -0.046 28.899 28.738 0.345 0.000 0.898 180 Q HN 0.265 nan 8.270 nan 0.000 0.424 181 K N 0.311 120.740 120.400 0.048 0.000 2.063 181 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 181 K C 2.024 178.634 176.600 0.017 0.000 1.048 181 K CA 1.196 57.478 56.287 -0.009 0.000 0.928 181 K CB -0.186 32.159 32.500 -0.259 0.000 0.713 181 K HN 0.148 nan 8.250 nan 0.000 0.442 182 A N 1.232 124.054 122.820 0.004 0.000 2.019 182 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 182 A C 1.479 179.076 177.584 0.022 0.000 1.164 182 A CA 1.381 53.423 52.037 0.008 0.000 0.644 182 A CB -0.018 18.985 19.000 0.005 0.000 0.805 182 A HN 0.041 nan 8.150 nan 0.000 0.449 183 K N -0.483 119.938 120.400 0.034 0.000 2.397 183 K HA 0.086 4.405 4.320 -0.000 0.000 0.202 183 K C 0.023 176.653 176.600 0.051 0.000 1.022 183 K CA 0.449 56.755 56.287 0.031 0.000 1.141 183 K CB 0.225 32.734 32.500 0.015 0.000 0.857 183 K HN 0.372 nan 8.250 nan 0.000 0.514 184 K N -0.152 120.292 120.400 0.073 0.000 3.117 184 K HA -0.171 4.149 4.320 -0.000 0.000 0.269 184 K C 0.209 176.879 176.600 0.116 0.000 1.098 184 K CA 0.856 57.199 56.287 0.093 0.000 0.785 184 K CB -3.061 29.476 32.500 0.061 0.000 1.242 184 K HN 0.364 nan 8.250 nan 0.000 0.491 185 I N 0.750 121.418 120.570 0.163 0.000 2.359 185 I HA 0.268 4.438 4.170 -0.000 0.000 0.294 185 I C 0.664 176.957 176.117 0.293 0.000 0.987 185 I CA -0.417 60.984 61.300 0.168 0.000 1.225 185 I CB 2.032 40.112 38.000 0.133 0.000 1.366 185 I HN 0.111 nan 8.210 nan 0.000 0.466 186 T N 4.746 119.344 114.554 0.073 0.000 2.749 186 T HA 0.376 4.726 4.350 -0.000 0.000 0.287 186 T C -0.622 173.797 174.700 -0.468 0.000 0.970 186 T CA -0.370 61.589 62.100 -0.235 0.000 0.980 186 T CB 1.005 69.749 68.868 -0.207 0.000 0.924 186 T HN 0.502 nan 8.240 nan 0.000 0.456 187 D N 0.873 120.654 120.400 -1.032 0.000 2.664 187 D HA 0.686 5.326 4.640 -0.000 0.000 0.292 187 D C -1.197 174.702 176.300 -0.669 0.000 1.214 187 D CA -0.336 53.313 54.000 -0.585 0.000 0.932 187 D CB 2.256 42.955 40.800 -0.169 0.000 1.420 187 D HN 0.574 nan 8.370 nan 0.000 0.471 188 S N -0.952 114.617 115.700 -0.218 0.000 2.547 188 S HA 0.519 4.989 4.470 -0.000 0.000 0.270 188 S C -2.570 172.062 174.600 0.054 0.000 1.150 188 S CA -0.911 57.255 58.200 -0.057 0.000 0.850 188 S CB 2.118 65.259 63.200 -0.098 0.000 1.118 188 S HN 0.182 nan 8.310 nan 0.000 0.461 189 P HA -0.054 nan 4.420 nan 0.000 0.216 189 P C 1.004 178.375 177.300 0.119 0.000 1.150 189 P CA 1.382 64.553 63.100 0.119 0.000 0.837 189 P CB 0.018 31.783 31.700 0.108 0.000 0.786 190 E N -0.668 119.572 120.200 0.068 0.000 2.085 190 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 190 E C 1.860 178.534 176.600 0.123 0.000 0.994 190 E CA 0.893 57.331 56.400 0.063 0.000 0.801 190 E CB -1.197 28.504 29.700 0.002 0.000 0.743 190 E HN 0.128 nan 8.360 nan 0.000 0.453 191 L N 0.054 121.317 121.223 0.066 0.000 2.109 191 L HA -0.008 4.331 4.340 -0.000 0.000 0.207 191 L C 2.140 179.060 176.870 0.082 0.000 1.086 191 L CA 1.547 56.419 54.840 0.054 0.000 0.760 191 L CB -0.309 41.744 42.059 -0.009 0.000 0.910 191 L HN 0.220 nan 8.230 nan 0.000 0.437 192 M N -1.878 117.783 119.600 0.101 0.000 2.086 192 M HA -0.244 4.236 4.480 -0.000 0.000 0.261 192 M C 2.238 178.614 176.300 0.126 0.000 1.067 192 M CA 2.003 57.367 55.300 0.107 0.000 1.116 192 M CB -0.349 32.324 32.600 0.122 0.000 1.348 192 M HN 0.315 nan 8.290 nan 0.000 0.407 193 F N 1.339 121.307 119.950 0.029 0.000 2.091 193 F HA -0.296 4.231 4.527 -0.000 0.000 0.299 193 F C 2.354 178.162 175.800 0.014 0.000 1.103 193 F CA 2.571 60.585 58.000 0.023 0.000 1.228 193 F CB -0.547 38.466 39.000 0.021 0.000 0.984 193 F HN 0.357 nan 8.300 nan 0.000 0.477 194 E N -0.085 120.264 120.200 0.249 0.000 2.051 194 E HA -0.254 4.096 4.350 -0.000 0.000 0.192 194 E C 1.866 178.461 176.600 -0.008 0.000 0.991 194 E CA 1.717 58.193 56.400 0.126 0.000 0.799 194 E CB -0.292 29.494 29.700 0.143 0.000 0.748 194 E HN 0.409 nan 8.360 nan 0.000 0.449 195 D N -0.102 120.300 120.400 0.004 0.000 2.123 195 D HA -0.135 4.505 4.640 -0.000 0.000 0.196 195 D C 1.960 178.226 176.300 -0.057 0.000 0.992 195 D CA 1.712 55.701 54.000 -0.018 0.000 0.833 195 D CB -0.564 40.237 40.800 0.002 0.000 0.954 195 D HN 0.206 nan 8.370 nan 0.000 0.455 196 T N 0.955 115.455 114.554 -0.089 0.000 2.674 196 T HA -0.120 4.230 4.350 -0.000 0.000 0.265 196 T C 1.961 176.548 174.700 -0.188 0.000 1.039 196 T CA 0.942 62.968 62.100 -0.123 0.000 1.150 196 T CB -0.065 68.723 68.868 -0.134 0.000 0.864 196 T HN 0.052 nan 8.240 nan 0.000 0.427 197 M N 1.159 120.570 119.600 -0.314 0.000 2.080 197 M HA -0.039 4.441 4.480 -0.000 0.000 0.260 197 M C 2.261 178.467 176.300 -0.156 0.000 1.068 197 M CA 1.545 56.669 55.300 -0.293 0.000 1.109 197 M CB -1.040 31.328 32.600 -0.387 0.000 1.342 197 M HN 0.204 nan 8.290 nan 0.000 0.405 198 K N -0.198 120.135 120.400 -0.112 0.000 2.057 198 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 198 K C 2.005 178.566 176.600 -0.066 0.000 1.049 198 K CA 1.608 57.855 56.287 -0.066 0.000 0.931 198 K CB -0.389 32.088 32.500 -0.039 0.000 0.714 198 K HN 0.386 nan 8.250 nan 0.000 0.440 199 G N -0.057 108.702 108.800 -0.069 0.000 2.422 199 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 199 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 199 G C 1.324 176.180 174.900 -0.073 0.000 1.146 199 G CA 0.827 45.891 45.100 -0.060 0.000 0.769 199 G HN 0.469 nan 8.290 nan 0.000 0.547 200 G N -0.803 107.940 108.800 -0.094 0.000 3.181 200 G HA2 0.300 4.260 3.960 -0.000 0.000 0.219 200 G HA3 0.300 4.260 3.960 -0.000 0.000 0.219 200 G C 0.606 175.416 174.900 -0.149 0.000 1.182 200 G CA 0.384 45.412 45.100 -0.121 0.000 0.791 200 G HN 0.509 nan 8.290 nan 0.000 0.537 201 Q N -0.476 119.258 119.800 -0.110 0.000 2.494 201 Q HA -0.216 4.124 4.340 -0.000 0.000 0.266 201 Q C 0.514 176.457 176.000 -0.095 0.000 1.053 201 Q CA 0.452 56.199 55.803 -0.094 0.000 1.029 201 Q CB -1.640 27.039 28.738 -0.099 0.000 1.423 201 Q HN 0.561 nan 8.270 nan 0.000 0.516 202 N N -1.300 117.340 118.700 -0.101 0.000 2.708 202 N HA -0.231 4.509 4.740 -0.000 0.000 0.251 202 N C 0.345 175.800 175.510 -0.091 0.000 1.123 202 N CA 1.345 54.342 53.050 -0.088 0.000 0.739 202 N CB -0.536 37.921 38.487 -0.049 0.000 1.113 202 N HN 0.403 nan 8.380 nan 0.000 0.561 203 I N 0.365 120.854 120.570 -0.136 0.000 2.852 203 I HA -0.018 4.152 4.170 -0.000 0.000 0.264 203 I C 1.086 177.131 176.117 -0.120 0.000 1.179 203 I CA 0.475 61.688 61.300 -0.145 0.000 1.480 203 I CB -0.609 37.207 38.000 -0.307 0.000 1.111 203 I HN 0.148 nan 8.210 nan 0.000 0.441 204 N N 2.751 121.369 118.700 -0.138 0.000 2.345 204 N HA -0.107 4.633 4.740 -0.000 0.000 0.243 204 N C 0.150 175.609 175.510 -0.084 0.000 1.246 204 N CA 0.150 53.123 53.050 -0.127 0.000 0.863 204 N CB 0.606 38.991 38.487 -0.170 0.000 1.096 204 N HN 0.101 nan 8.380 nan 0.000 0.446 205 D N 2.270 122.631 120.400 -0.065 0.000 2.363 205 D HA 0.037 4.676 4.640 -0.000 0.000 0.263 205 D C -1.316 174.987 176.300 0.006 0.000 1.258 205 D CA -1.943 52.044 54.000 -0.022 0.000 0.907 205 D CB 0.878 41.667 40.800 -0.018 0.000 1.107 205 D HN 0.341 nan 8.370 nan 0.000 0.495 206 P HA -0.146 nan 4.420 nan 0.000 0.219 206 P C 0.994 178.430 177.300 0.227 0.000 1.146 206 P CA 0.887 64.091 63.100 0.173 0.000 0.808 206 P CB 0.197 32.046 31.700 0.248 0.000 0.779 207 A N 0.104 123.003 122.820 0.133 0.000 1.898 207 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 207 A C 2.388 180.051 177.584 0.131 0.000 1.181 207 A CA 1.221 53.328 52.037 0.118 0.000 0.620 207 A CB -1.481 17.565 19.000 0.078 0.000 0.819 207 A HN 0.136 nan 8.150 nan 0.000 0.442 208 L N -0.516 120.777 121.223 0.116 0.000 2.109 208 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 208 L C 2.439 179.414 176.870 0.176 0.000 1.086 208 L CA 0.812 55.753 54.840 0.169 0.000 0.760 208 L CB -0.555 41.529 42.059 0.042 0.000 0.910 208 L HN 0.224 nan 8.230 nan 0.000 0.437 209 V N 0.246 120.217 119.914 0.094 0.000 2.407 209 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 209 V C 2.548 178.806 176.094 0.274 0.000 1.055 209 V CA 1.861 64.202 62.300 0.069 0.000 1.049 209 V CB -0.618 31.078 31.823 -0.211 0.000 0.662 209 V HN 0.453 nan 8.190 nan 0.000 0.455 210 K N 0.103 120.733 120.400 0.383 0.000 2.097 210 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 210 K C 2.038 178.712 176.600 0.124 0.000 1.049 210 K CA 1.414 57.875 56.287 0.291 0.000 0.933 210 K CB -0.123 32.465 32.500 0.147 0.000 0.717 210 K HN 0.336 nan 8.250 nan 0.000 0.442 211 V N 1.578 121.507 119.914 0.025 0.000 2.295 211 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 211 V C 2.283 178.229 176.094 -0.248 0.000 1.049 211 V CA 1.595 63.728 62.300 -0.279 0.000 1.024 211 V CB -0.450 31.079 31.823 -0.490 0.000 0.648 211 V HN 0.356 nan 8.190 nan 0.000 0.447 212 L N 0.980 122.190 121.223 -0.021 0.000 2.012 212 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 212 L C 2.702 179.631 176.870 0.098 0.000 1.073 212 L CA 2.706 57.589 54.840 0.072 0.000 0.748 212 L CB -0.605 41.556 42.059 0.169 0.000 0.891 212 L HN 0.539 nan 8.230 nan 0.000 0.431 213 S N -1.706 114.084 115.700 0.149 0.000 2.357 213 S HA -0.156 4.314 4.470 -0.000 0.000 0.221 213 S C 2.100 176.789 174.600 0.148 0.000 1.031 213 S CA 0.977 59.279 58.200 0.169 0.000 0.982 213 S CB -1.136 62.214 63.200 0.250 0.000 0.853 213 S HN 0.643 nan 8.310 nan 0.000 0.458 214 S N 1.537 117.329 115.700 0.152 0.000 2.402 214 S HA -0.101 4.369 4.470 -0.000 0.000 0.229 214 S C 1.622 176.331 174.600 0.182 0.000 1.021 214 S CA 0.873 59.165 58.200 0.153 0.000 0.974 214 S CB -1.079 62.212 63.200 0.153 0.000 0.800 214 S HN 0.780 nan 8.310 nan 0.000 0.484 215 H N 1.131 120.182 119.070 -0.032 0.000 2.553 215 H HA 0.176 4.732 4.556 -0.000 0.000 0.265 215 H C 2.432 177.737 175.328 -0.038 0.000 0.964 215 H CA 0.490 56.497 56.048 -0.069 0.000 1.156 215 H CB 0.220 29.890 29.762 -0.154 0.000 1.411 215 H HN 0.704 nan 8.280 nan 0.000 0.558 216 S N 1.307 117.077 115.700 0.117 0.000 2.368 216 S HA -0.218 4.252 4.470 -0.000 0.000 0.225 216 S C 2.044 176.669 174.600 0.041 0.000 1.030 216 S CA 1.254 59.501 58.200 0.079 0.000 0.999 216 S CB -0.090 63.164 63.200 0.090 0.000 0.844 216 S HN 0.375 nan 8.310 nan 0.000 0.459 217 K N 1.152 121.579 120.400 0.044 0.000 2.026 217 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 217 K C 1.596 178.205 176.600 0.016 0.000 1.048 217 K CA 1.837 58.137 56.287 0.020 0.000 0.929 217 K CB -0.479 32.046 32.500 0.042 0.000 0.713 217 K HN 0.240 nan 8.250 nan 0.000 0.439 218 D N 0.351 120.756 120.400 0.008 0.000 2.158 218 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 218 D C 1.950 178.285 176.300 0.059 0.000 0.995 218 D CA 1.233 55.232 54.000 -0.001 0.000 0.846 218 D CB -0.183 40.565 40.800 -0.087 0.000 0.941 218 D HN 0.171 nan 8.370 nan 0.000 0.456 219 S N -0.486 115.251 115.700 0.061 0.000 2.383 219 S HA -0.083 4.387 4.470 -0.000 0.000 0.227 219 S C 2.269 176.974 174.600 0.175 0.000 1.026 219 S CA 0.366 58.651 58.200 0.142 0.000 0.981 219 S CB -0.091 63.173 63.200 0.107 0.000 0.818 219 S HN 0.089 nan 8.310 nan 0.000 0.472 220 V N 2.446 122.400 119.914 0.067 0.000 2.343 220 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 220 V C 2.040 178.172 176.094 0.064 0.000 1.051 220 V CA 1.773 64.084 62.300 0.019 0.000 1.036 220 V CB -0.651 31.093 31.823 -0.132 0.000 0.654 220 V HN 0.382 nan 8.190 nan 0.000 0.451 221 D N -1.388 119.059 120.400 0.077 0.000 2.117 221 D HA -0.211 4.429 4.640 -0.000 0.000 0.197 221 D C 1.710 178.096 176.300 0.144 0.000 0.987 221 D CA 1.278 55.330 54.000 0.087 0.000 0.829 221 D CB -0.261 40.581 40.800 0.072 0.000 0.961 221 D HN 0.628 nan 8.370 nan 0.000 0.460 222 W N 1.078 122.368 121.300 -0.016 0.000 2.355 222 W HA -0.136 4.524 4.660 -0.000 0.000 0.309 222 W C 2.099 178.614 176.519 -0.007 0.000 1.206 222 W CA 1.110 58.449 57.345 -0.011 0.000 1.284 222 W CB -0.229 29.227 29.460 -0.007 0.000 1.145 222 W HN -0.167 nan 8.180 nan 0.000 0.502 223 M N -0.240 119.401 119.600 0.067 0.000 2.117 223 M HA -0.169 4.311 4.480 -0.000 0.000 0.262 223 M C 1.874 178.114 176.300 -0.101 0.000 1.065 223 M CA 2.076 57.318 55.300 -0.097 0.000 1.114 223 M CB -1.926 30.684 32.600 0.015 0.000 1.361 223 M HN -0.078 nan 8.290 nan 0.000 0.408 224 T N 1.019 115.561 114.554 -0.019 0.000 2.777 224 T HA -0.020 4.330 4.350 -0.000 0.000 0.266 224 T C 1.861 176.537 174.700 -0.040 0.000 1.040 224 T CA 1.503 63.599 62.100 -0.006 0.000 1.141 224 T CB -0.271 68.613 68.868 0.026 0.000 0.868 224 T HN 0.485 nan 8.240 nan 0.000 0.444 225 A N 1.178 123.966 122.820 -0.053 0.000 1.972 225 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 225 A C 2.192 179.702 177.584 -0.125 0.000 1.169 225 A CA 1.274 53.271 52.037 -0.067 0.000 0.635 225 A CB -0.608 18.367 19.000 -0.042 0.000 0.810 225 A HN 0.464 nan 8.150 nan 0.000 0.446 226 M N -1.779 117.694 119.600 -0.212 0.000 2.595 226 M HA 0.124 4.604 4.480 -0.000 0.000 0.248 226 M C 1.335 177.533 176.300 -0.169 0.000 1.119 226 M CA 0.946 56.099 55.300 -0.245 0.000 1.079 226 M CB 0.309 32.663 32.600 -0.410 0.000 1.472 226 M HN 0.649 nan 8.290 nan 0.000 0.501 227 G N 0.010 108.742 108.800 -0.114 0.000 2.205 227 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.180 227 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.180 227 G C 0.084 174.975 174.900 -0.015 0.000 1.004 227 G CA -0.186 44.878 45.100 -0.060 0.000 0.670 227 G HN 0.597 nan 8.290 nan 0.000 0.496 228 A N 0.279 123.077 122.820 -0.037 0.000 2.407 228 A HA 0.549 4.869 4.320 -0.000 0.000 0.248 228 A C 0.055 177.775 177.584 0.226 0.000 1.082 228 A CA 0.526 52.609 52.037 0.075 0.000 0.785 228 A CB 0.570 19.557 19.000 -0.021 0.000 1.020 228 A HN 0.393 nan 8.150 nan 0.000 0.489 229 D N 1.866 122.541 120.400 0.458 0.000 2.396 229 D HA 0.406 5.046 4.640 -0.000 0.000 0.225 229 D C -0.349 176.036 176.300 0.142 0.000 1.121 229 D CA 0.015 54.107 54.000 0.154 0.000 0.853 229 D CB 0.304 41.081 40.800 -0.039 0.000 1.043 229 D HN 0.336 nan 8.370 nan 0.000 0.500 230 L N 3.630 124.934 121.223 0.135 0.000 3.209 230 L HA 0.157 4.497 4.340 -0.000 0.000 0.279 230 L C 1.687 178.666 176.870 0.181 0.000 1.301 230 L CA -0.131 54.810 54.840 0.170 0.000 1.004 230 L CB 0.534 42.700 42.059 0.179 0.000 1.402 230 L HN 0.422 nan 8.230 nan 0.000 0.577 231 T N -5.493 109.118 114.554 0.096 0.000 3.067 231 T HA -0.005 4.345 4.350 -0.000 0.000 0.257 231 T C 0.578 175.289 174.700 0.019 0.000 1.105 231 T CA -0.021 62.118 62.100 0.065 0.000 1.104 231 T CB 0.086 68.975 68.868 0.035 0.000 0.925 231 T HN 0.143 nan 8.240 nan 0.000 0.498 232 D N 1.190 121.592 120.400 0.004 0.000 2.264 232 D HA 0.406 5.046 4.640 -0.000 0.000 0.250 232 D C -0.970 175.284 176.300 -0.077 0.000 1.113 232 D CA -0.344 53.639 54.000 -0.029 0.000 0.871 232 D CB 1.294 42.080 40.800 -0.023 0.000 1.167 232 D HN 0.068 nan 8.370 nan 0.000 0.447 233 V N 3.739 123.581 119.914 -0.120 0.000 2.380 233 V HA 0.699 4.819 4.120 -0.000 0.000 0.286 233 V C 0.849 176.879 176.094 -0.108 0.000 1.015 233 V CA -0.775 61.398 62.300 -0.213 0.000 0.834 233 V CB 1.243 32.861 31.823 -0.342 0.000 1.009 233 V HN 0.621 nan 8.190 nan 0.000 0.428 234 G N 3.159 111.917 108.800 -0.071 0.000 2.552 234 G HA2 0.687 4.647 3.960 -0.000 0.000 0.324 234 G HA3 0.687 4.647 3.960 -0.000 0.000 0.324 234 G C -0.835 174.054 174.900 -0.019 0.000 1.217 234 G CA -0.878 44.202 45.100 -0.034 0.000 0.989 234 G HN 0.561 nan 8.290 nan 0.000 0.490 235 M N 0.853 120.446 119.600 -0.011 0.000 2.233 235 M HA 0.635 5.115 4.480 -0.000 0.000 0.355 235 M C -0.400 175.898 176.300 -0.004 0.000 1.191 235 M CA -0.394 54.904 55.300 -0.004 0.000 1.101 235 M CB 1.105 33.703 32.600 -0.002 0.000 1.592 235 M HN 0.315 nan 8.290 nan 0.000 0.461 236 M N 2.270 121.870 119.600 -0.001 0.000 2.796 236 M HA 0.561 5.041 4.480 -0.000 0.000 0.303 236 M C 0.287 176.574 176.300 -0.023 0.000 1.240 236 M CA -0.740 54.553 55.300 -0.012 0.000 0.831 236 M CB 1.229 33.826 32.600 -0.004 0.000 1.750 236 M HN 0.836 nan 8.290 nan 0.000 0.484 237 G N -0.460 108.314 108.800 -0.043 0.000 2.441 237 G HA2 0.401 4.361 3.960 -0.000 0.000 0.243 237 G HA3 0.401 4.361 3.960 -0.000 0.000 0.243 237 G C 0.791 175.667 174.900 -0.039 0.000 1.281 237 G CA 0.368 45.439 45.100 -0.049 0.000 0.854 237 G HN 1.149 nan 8.290 nan 0.000 0.560 238 G N -0.484 108.298 108.800 -0.031 0.000 2.179 238 G HA2 0.193 4.153 3.960 -0.000 0.000 0.257 238 G HA3 0.193 4.153 3.960 -0.000 0.000 0.257 238 G C 0.423 175.314 174.900 -0.015 0.000 1.010 238 G CA 0.607 45.693 45.100 -0.025 0.000 0.736 238 G HN 1.911 nan 8.290 nan 0.000 0.513 239 A N -0.641 122.174 122.820 -0.008 0.000 2.342 239 A HA 0.868 5.188 4.320 -0.000 0.000 0.323 239 A C 1.174 178.758 177.584 0.000 0.000 1.125 239 A CA 0.794 52.831 52.037 0.001 0.000 0.785 239 A CB 1.345 20.351 19.000 0.009 0.000 1.221 239 A HN 0.677 nan 8.150 nan 0.000 0.463 240 S N -0.266 115.435 115.700 0.001 0.000 2.428 240 S HA 0.102 4.572 4.470 -0.000 0.000 0.230 240 S C 0.857 175.452 174.600 -0.008 0.000 1.014 240 S CA 1.373 59.570 58.200 -0.005 0.000 0.957 240 S CB -0.489 62.706 63.200 -0.010 0.000 0.784 240 S HN 1.424 nan 8.310 nan 0.000 0.499 241 V N -1.183 118.728 119.914 -0.005 0.000 3.181 241 V HA 0.592 4.712 4.120 -0.000 0.000 0.308 241 V C -1.477 174.620 176.094 0.006 0.000 1.214 241 V CA -1.652 60.645 62.300 -0.005 0.000 1.053 241 V CB 1.214 33.025 31.823 -0.020 0.000 1.069 241 V HN -0.130 nan 8.190 nan 0.000 0.441 242 N N 2.280 120.983 118.700 0.004 0.000 2.434 242 N HA 0.380 5.120 4.740 -0.000 0.000 0.268 242 N C 0.650 176.163 175.510 0.004 0.000 1.256 242 N CA 0.450 53.498 53.050 -0.002 0.000 0.914 242 N CB 0.239 38.716 38.487 -0.017 0.000 1.088 242 N HN 0.862 nan 8.380 nan 0.000 0.478 243 R N 0.647 121.160 120.500 0.022 0.000 2.527 243 R HA 0.379 4.719 4.340 -0.000 0.000 0.402 243 R C -0.643 175.748 176.300 0.152 0.000 0.933 243 R CA -0.461 55.689 56.100 0.083 0.000 1.171 243 R CB 0.081 30.472 30.300 0.152 0.000 1.612 243 R HN 0.292 nan 8.270 nan 0.000 0.546 244 A N 2.295 125.153 122.820 0.063 0.000 2.415 244 A HA 0.314 4.634 4.320 -0.000 0.000 0.309 244 A C -0.756 176.874 177.584 0.078 0.000 1.356 244 A CA -0.451 51.655 52.037 0.114 0.000 0.998 244 A CB -0.235 18.805 19.000 0.067 0.000 1.145 244 A HN 0.401 nan 8.150 nan 0.000 0.545 245 H N 3.035 122.144 119.070 0.066 0.000 2.548 245 H HA 0.561 5.117 4.556 -0.000 0.000 0.331 245 H C 0.381 175.747 175.328 0.064 0.000 1.093 245 H CA -0.134 55.954 56.048 0.065 0.000 1.367 245 H CB 1.111 30.920 29.762 0.077 0.000 1.455 245 H HN 0.857 nan 8.280 nan 0.000 0.519 246 R N 1.616 122.205 120.500 0.148 0.000 2.741 246 R HA 0.357 4.697 4.340 -0.000 0.000 0.274 246 R C -3.673 172.655 176.300 0.045 0.000 1.029 246 R CA -2.127 54.032 56.100 0.099 0.000 0.880 246 R CB 0.496 30.833 30.300 0.062 0.000 1.264 246 R HN 0.258 nan 8.270 nan 0.000 0.465 247 P HA 0.052 nan 4.420 nan 0.000 0.270 247 P C -0.410 176.847 177.300 -0.072 0.000 1.223 247 P CA 0.162 63.198 63.100 -0.108 0.000 0.785 247 P CB 0.269 31.811 31.700 -0.263 0.000 0.923 248 T N 2.203 116.713 114.554 -0.073 0.000 2.777 248 T HA 0.162 4.512 4.350 -0.000 0.000 0.273 248 T C 1.453 176.123 174.700 -0.051 0.000 1.016 248 T CA 2.053 64.122 62.100 -0.051 0.000 1.156 248 T CB -0.940 67.898 68.868 -0.050 0.000 1.019 248 T HN 0.860 nan 8.240 nan 0.000 0.503 249 G N 2.603 111.379 108.800 -0.039 0.000 2.176 249 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.253 249 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.253 249 G C 0.893 175.767 174.900 -0.042 0.000 0.979 249 G CA 0.287 45.364 45.100 -0.038 0.000 0.641 249 G HN 2.066 nan 8.290 nan 0.000 0.530 250 G N -1.655 107.120 108.800 -0.041 0.000 2.165 250 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.226 250 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.226 250 G C 0.630 175.504 174.900 -0.043 0.000 1.035 250 G CA 0.519 45.597 45.100 -0.037 0.000 0.744 250 G HN 1.493 nan 8.290 nan 0.000 0.501 251 c N 0.009 118.579 118.600 -0.050 0.000 2.639 251 c HA 0.649 5.219 4.570 -0.000 0.000 0.360 251 c C 1.845 175.917 174.090 -0.029 0.000 1.351 251 c CA 0.281 56.577 56.329 -0.054 0.000 2.408 251 c CB 0.378 42.847 42.510 -0.067 0.000 2.517 251 c HN 1.098 nan 8.230 nan 0.000 0.696 252 G N 0.453 109.242 108.800 -0.019 0.000 2.313 252 G HA2 0.289 4.249 3.960 -0.000 0.000 0.250 252 G HA3 0.289 4.249 3.960 -0.000 0.000 0.250 252 G C 0.757 175.694 174.900 0.063 0.000 1.281 252 G CA -0.138 44.973 45.100 0.018 0.000 0.917 252 G HN 0.802 nan 8.290 nan 0.000 0.501 253 V N 3.250 123.214 119.914 0.083 0.000 2.591 253 V HA 0.046 4.166 4.120 -0.000 0.000 0.249 253 V C 2.434 178.613 176.094 0.142 0.000 1.053 253 V CA 2.644 65.020 62.300 0.128 0.000 1.068 253 V CB -0.496 31.400 31.823 0.122 0.000 0.689 253 V HN 0.768 nan 8.190 nan 0.000 0.462 254 G N -0.575 108.293 108.800 0.113 0.000 2.404 254 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.214 254 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.214 254 G C 1.782 176.740 174.900 0.098 0.000 1.189 254 G CA 0.866 46.027 45.100 0.102 0.000 0.789 254 G HN 0.663 nan 8.290 nan 0.000 0.533 255 A N 0.062 122.952 122.820 0.116 0.000 1.940 255 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 255 A C 2.114 179.763 177.584 0.108 0.000 1.176 255 A CA 2.000 54.108 52.037 0.118 0.000 0.631 255 A CB -0.915 18.181 19.000 0.160 0.000 0.814 255 A HN 0.584 nan 8.150 nan 0.000 0.446 256 H N -0.494 118.596 119.070 0.032 0.000 2.293 256 H HA -0.097 4.459 4.556 -0.000 0.000 0.300 256 H C 2.087 177.414 175.328 -0.000 0.000 1.082 256 H CA 2.019 58.077 56.048 0.016 0.000 1.308 256 H CB -0.009 29.765 29.762 0.020 0.000 1.375 256 H HN 0.233 nan 8.280 nan 0.000 0.495 257 V N 0.746 120.609 119.914 -0.084 0.000 2.332 257 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 257 V C 2.883 178.889 176.094 -0.146 0.000 1.055 257 V CA 1.462 63.678 62.300 -0.139 0.000 1.038 257 V CB -0.447 31.379 31.823 0.005 0.000 0.651 257 V HN 0.274 nan 8.190 nan 0.000 0.450 258 V N -0.450 119.416 119.914 -0.081 0.000 2.427 258 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 258 V C 2.425 178.390 176.094 -0.214 0.000 1.051 258 V CA 2.156 64.382 62.300 -0.123 0.000 1.048 258 V CB -0.629 31.172 31.823 -0.036 0.000 0.666 258 V HN 0.568 nan 8.190 nan 0.000 0.456 259 Q N 0.230 119.943 119.800 -0.145 0.000 2.050 259 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 259 Q C 2.077 177.991 176.000 -0.144 0.000 0.980 259 Q CA 2.222 57.959 55.803 -0.110 0.000 0.840 259 Q CB -0.558 28.152 28.738 -0.047 0.000 0.898 259 Q HN 0.445 nan 8.270 nan 0.000 0.424 260 V N 0.412 120.178 119.914 -0.247 0.000 2.287 260 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 260 V C 2.320 178.253 176.094 -0.268 0.000 1.053 260 V CA 1.834 63.975 62.300 -0.265 0.000 1.027 260 V CB -0.608 31.000 31.823 -0.359 0.000 0.646 260 V HN 0.379 nan 8.190 nan 0.000 0.447 261 L N -1.377 119.658 121.223 -0.313 0.000 2.017 261 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 261 L C 2.488 179.042 176.870 -0.527 0.000 1.073 261 L CA 2.127 56.741 54.840 -0.376 0.000 0.745 261 L CB -0.727 41.125 42.059 -0.345 0.000 0.894 261 L HN 0.414 nan 8.230 nan 0.000 0.432 262 Y N 1.187 120.989 120.300 -0.830 0.000 2.128 262 Y HA -0.321 4.229 4.550 -0.000 0.000 0.284 262 Y C 2.312 178.052 175.900 -0.266 0.000 1.154 262 Y CA 1.937 59.636 58.100 -0.668 0.000 1.149 262 Y CB -0.262 37.907 38.460 -0.484 0.000 0.976 262 Y HN 0.219 nan 8.280 nan 0.000 0.505 263 D N -0.155 120.131 120.400 -0.191 0.000 2.144 263 D HA -0.201 4.439 4.640 -0.000 0.000 0.199 263 D C 1.773 177.940 176.300 -0.222 0.000 0.984 263 D CA 1.368 55.249 54.000 -0.199 0.000 0.834 263 D CB -0.439 40.307 40.800 -0.090 0.000 0.955 263 D HN 0.500 nan 8.370 nan 0.000 0.465 264 N N 0.248 118.822 118.700 -0.210 0.000 2.270 264 N HA -0.058 4.682 4.740 -0.000 0.000 0.181 264 N C 1.683 177.117 175.510 -0.128 0.000 1.016 264 N CA 0.811 53.759 53.050 -0.170 0.000 0.870 264 N CB 0.180 38.546 38.487 -0.201 0.000 0.979 264 N HN 0.089 nan 8.380 nan 0.000 0.431 265 A N 0.823 123.565 122.820 -0.130 0.000 1.897 265 A HA -0.034 4.286 4.320 -0.000 0.000 0.215 265 A C 2.481 179.998 177.584 -0.111 0.000 1.181 265 A CA 0.890 52.910 52.037 -0.029 0.000 0.620 265 A CB -0.634 18.472 19.000 0.177 0.000 0.821 265 A HN 0.065 nan 8.150 nan 0.000 0.443 266 V N 0.523 120.276 119.914 -0.268 0.000 2.343 266 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 266 V C 2.538 178.550 176.094 -0.137 0.000 1.051 266 V CA 2.373 64.521 62.300 -0.253 0.000 1.036 266 V CB -0.679 30.905 31.823 -0.397 0.000 0.654 266 V HN 0.720 nan 8.190 nan 0.000 0.451 267 K N 0.371 120.695 120.400 -0.128 0.000 2.113 267 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 267 K C 2.058 178.626 176.600 -0.053 0.000 1.047 267 K CA 1.671 57.910 56.287 -0.081 0.000 0.928 267 K CB -0.104 32.347 32.500 -0.082 0.000 0.716 267 K HN 0.368 nan 8.250 nan 0.000 0.446 268 R N 0.156 120.629 120.500 -0.045 0.000 2.320 268 R HA 0.093 4.433 4.340 -0.000 0.000 0.211 268 R C -0.029 176.265 176.300 -0.010 0.000 0.931 268 R CA 0.284 56.373 56.100 -0.018 0.000 1.071 268 R CB -0.121 30.179 30.300 -0.000 0.000 1.025 268 R HN 0.314 nan 8.270 nan 0.000 0.495 269 N N 0.702 119.388 118.700 -0.022 0.000 2.721 269 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 269 N C -0.911 174.603 175.510 0.006 0.000 1.072 269 N CA 0.381 53.424 53.050 -0.011 0.000 0.710 269 N CB -0.815 37.670 38.487 -0.004 0.000 0.993 269 N HN 0.261 nan 8.380 nan 0.000 0.547 270 I N 0.113 120.690 120.570 0.012 0.000 2.556 270 I HA -0.031 4.139 4.170 -0.000 0.000 0.284 270 I C 0.827 176.967 176.117 0.038 0.000 1.114 270 I CA -0.027 61.293 61.300 0.034 0.000 1.418 270 I CB 0.366 38.401 38.000 0.058 0.000 1.394 270 I HN 0.178 nan 8.210 nan 0.000 0.552 271 D N 7.465 127.890 120.400 0.041 0.000 2.346 271 D HA 0.103 4.743 4.640 -0.000 0.000 0.267 271 D C -0.845 175.485 176.300 0.051 0.000 1.320 271 D CA -0.161 53.868 54.000 0.048 0.000 0.951 271 D CB 0.428 41.258 40.800 0.050 0.000 1.079 271 D HN 0.173 nan 8.370 nan 0.000 0.509 272 L N 4.716 125.977 121.223 0.063 0.000 2.296 272 L HA 0.465 4.805 4.340 -0.000 0.000 0.286 272 L C -0.698 176.218 176.870 0.077 0.000 1.023 272 L CA -0.466 54.411 54.840 0.062 0.000 0.812 272 L CB 1.156 43.282 42.059 0.113 0.000 1.223 272 L HN 0.195 nan 8.230 nan 0.000 0.421 273 R N 6.315 126.852 120.500 0.063 0.000 2.388 273 R HA 0.547 4.887 4.340 -0.000 0.000 0.314 273 R C -0.756 175.587 176.300 0.071 0.000 0.959 273 R CA -0.870 55.279 56.100 0.082 0.000 0.851 273 R CB 1.465 31.826 30.300 0.102 0.000 1.168 273 R HN 0.529 nan 8.270 nan 0.000 0.472 274 M N 1.522 121.175 119.600 0.088 0.000 2.197 274 M HA 0.163 4.643 4.480 -0.000 0.000 0.305 274 M C 0.718 177.078 176.300 0.100 0.000 1.162 274 M CA -0.281 55.069 55.300 0.083 0.000 1.099 274 M CB 0.127 32.783 32.600 0.093 0.000 1.430 274 M HN 0.586 nan 8.290 nan 0.000 0.481 275 N N -0.064 118.688 118.700 0.086 0.000 2.710 275 N HA -0.142 4.598 4.740 -0.000 0.000 0.249 275 N C -0.945 174.577 175.510 0.020 0.000 1.059 275 N CA 0.750 53.840 53.050 0.067 0.000 0.720 275 N CB -1.498 37.078 38.487 0.149 0.000 0.983 275 N HN 0.652 nan 8.380 nan 0.000 0.544 276 T N 0.653 115.212 114.554 0.008 0.000 2.930 276 T HA 0.286 4.636 4.350 -0.000 0.000 0.313 276 T C 0.230 174.898 174.700 -0.053 0.000 1.019 276 T CA -0.590 61.495 62.100 -0.025 0.000 1.004 276 T CB 1.999 70.877 68.868 0.017 0.000 0.987 276 T HN 0.165 nan 8.240 nan 0.000 0.456 277 R N 2.029 122.474 120.500 -0.091 0.000 2.294 277 R HA 0.607 4.947 4.340 -0.000 0.000 0.319 277 R C 0.482 176.736 176.300 -0.078 0.000 0.984 277 R CA -0.507 55.550 56.100 -0.072 0.000 0.861 277 R CB 0.823 31.078 30.300 -0.074 0.000 1.104 277 R HN 0.745 nan 8.270 nan 0.000 0.451 278 G N 4.414 113.187 108.800 -0.045 0.000 2.361 278 G HA2 0.193 4.153 3.960 -0.000 0.000 0.260 278 G HA3 0.193 4.153 3.960 -0.000 0.000 0.260 278 G C 0.584 175.477 174.900 -0.011 0.000 1.261 278 G CA -0.466 44.617 45.100 -0.029 0.000 0.897 278 G HN 0.559 nan 8.290 nan 0.000 0.499 279 I N 0.773 121.347 120.570 0.007 0.000 3.565 279 I HA 0.248 4.418 4.170 -0.000 0.000 0.287 279 I C 0.841 176.973 176.117 0.026 0.000 1.193 279 I CA 0.810 62.131 61.300 0.035 0.000 1.402 279 I CB -0.093 37.971 38.000 0.107 0.000 1.284 279 I HN 0.502 nan 8.210 nan 0.000 0.454 280 E N 1.177 121.392 120.200 0.024 0.000 2.307 280 E HA 0.330 4.680 4.350 -0.000 0.000 0.280 280 E C -1.475 175.131 176.600 0.010 0.000 0.900 280 E CA -0.203 56.201 56.400 0.006 0.000 0.790 280 E CB 2.812 32.507 29.700 -0.009 0.000 1.261 280 E HN -0.195 nan 8.360 nan 0.000 0.405 281 V N 5.423 125.340 119.914 0.005 0.000 2.555 281 V HA 0.182 4.302 4.120 -0.000 0.000 0.286 281 V C 0.344 176.437 176.094 -0.003 0.000 1.044 281 V CA -0.011 62.298 62.300 0.015 0.000 1.026 281 V CB 0.649 32.477 31.823 0.009 0.000 0.981 281 V HN 0.576 nan 8.190 nan 0.000 0.480 282 L N 6.107 127.335 121.223 0.008 0.000 2.307 282 L HA 0.582 4.922 4.340 -0.000 0.000 0.282 282 L C 0.115 176.981 176.870 -0.007 0.000 1.051 282 L CA -0.436 54.385 54.840 -0.033 0.000 0.804 282 L CB 1.053 43.067 42.059 -0.076 0.000 1.197 282 L HN 0.560 nan 8.230 nan 0.000 0.431 283 K N 1.255 121.639 120.400 -0.027 0.000 2.328 283 K HA 0.369 4.689 4.320 -0.000 0.000 0.246 283 K C -1.073 175.519 176.600 -0.014 0.000 0.955 283 K CA -0.947 55.336 56.287 -0.006 0.000 0.817 283 K CB 2.270 34.764 32.500 -0.011 0.000 1.208 283 K HN 0.607 nan 8.250 nan 0.000 0.432 284 D N -0.537 119.869 120.400 0.010 0.000 2.478 284 D HA -0.037 4.603 4.640 -0.000 0.000 0.274 284 D C 0.440 176.740 176.300 0.001 0.000 1.234 284 D CA -0.301 53.704 54.000 0.008 0.000 1.069 284 D CB 0.193 41.013 40.800 0.033 0.000 1.113 284 D HN 0.616 nan 8.370 nan 0.000 0.571 285 D N -1.741 118.660 120.400 0.002 0.000 2.350 285 D HA -0.115 4.525 4.640 -0.000 0.000 0.216 285 D C 1.104 177.406 176.300 0.003 0.000 0.968 285 D CA 0.747 54.746 54.000 -0.002 0.000 0.894 285 D CB -0.147 40.652 40.800 -0.001 0.000 0.909 285 D HN 0.269 nan 8.370 nan 0.000 0.520 286 K N -0.615 119.792 120.400 0.012 0.000 2.397 286 K HA 0.239 4.559 4.320 -0.000 0.000 0.202 286 K C 0.943 177.551 176.600 0.015 0.000 1.022 286 K CA 0.269 56.565 56.287 0.014 0.000 1.141 286 K CB 0.662 33.175 32.500 0.023 0.000 0.857 286 K HN 0.245 nan 8.250 nan 0.000 0.514 287 G N 2.132 110.938 108.800 0.010 0.000 2.153 287 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.252 287 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.252 287 G C 0.198 175.107 174.900 0.015 0.000 0.994 287 G CA 0.816 45.919 45.100 0.005 0.000 0.698 287 G HN 0.422 nan 8.290 nan 0.000 0.521 288 T N -2.095 112.483 114.554 0.040 0.000 2.928 288 T HA 0.665 5.015 4.350 -0.000 0.000 0.284 288 T C 0.577 175.321 174.700 0.073 0.000 1.008 288 T CA -0.220 61.922 62.100 0.071 0.000 1.057 288 T CB 2.209 71.160 68.868 0.139 0.000 1.018 288 T HN 0.817 nan 8.240 nan 0.000 0.493 289 V N 3.972 123.933 119.914 0.078 0.000 2.673 289 V HA 0.161 4.281 4.120 -0.000 0.000 0.303 289 V C 1.453 177.626 176.094 0.132 0.000 1.046 289 V CA 0.555 62.907 62.300 0.087 0.000 1.126 289 V CB 0.433 32.304 31.823 0.080 0.000 0.934 289 V HN 1.104 nan 8.190 nan 0.000 0.487 290 K N 3.061 123.535 120.400 0.122 0.000 2.450 290 K HA 0.574 4.894 4.320 -0.000 0.000 0.206 290 K C 0.566 177.313 176.600 0.244 0.000 1.148 290 K CA 0.421 56.808 56.287 0.165 0.000 1.014 290 K CB 1.237 33.813 32.500 0.127 0.000 0.966 290 K HN 0.866 nan 8.250 nan 0.000 0.566 291 G N 1.125 110.054 108.800 0.217 0.000 2.367 291 G HA2 0.290 4.250 3.960 -0.000 0.000 0.272 291 G HA3 0.290 4.250 3.960 -0.000 0.000 0.272 291 G C -2.176 172.856 174.900 0.220 0.000 1.271 291 G CA -0.598 44.676 45.100 0.289 0.000 0.893 291 G HN 0.126 nan 8.290 nan 0.000 0.485 292 I N -0.373 120.358 120.570 0.268 0.000 2.722 292 I HA 0.610 4.780 4.170 -0.000 0.000 0.292 292 I C -1.518 174.719 176.117 0.200 0.000 1.267 292 I CA -1.024 60.375 61.300 0.166 0.000 1.036 292 I CB 1.929 39.991 38.000 0.105 0.000 1.281 292 I HN 0.715 nan 8.210 nan 0.000 0.423 293 L N 8.843 130.143 121.223 0.128 0.000 2.290 293 L HA 0.629 4.969 4.340 -0.000 0.000 0.284 293 L C -0.660 176.235 176.870 0.041 0.000 1.078 293 L CA 0.135 55.050 54.840 0.126 0.000 0.815 293 L CB 1.301 43.411 42.059 0.084 0.000 1.162 293 L HN 0.422 nan 8.230 nan 0.000 0.435 294 V N 2.358 122.223 119.914 -0.081 0.000 3.046 294 V HA 0.674 4.794 4.120 -0.000 0.000 0.316 294 V C -0.828 175.109 176.094 -0.262 0.000 1.104 294 V CA -1.014 61.157 62.300 -0.216 0.000 1.006 294 V CB 1.864 33.445 31.823 -0.403 0.000 1.058 294 V HN 0.850 nan 8.190 nan 0.000 0.440 295 K N 1.589 121.803 120.400 -0.310 0.000 2.535 295 K HA 0.639 4.959 4.320 -0.000 0.000 0.253 295 K C -0.070 176.344 176.600 -0.311 0.000 0.953 295 K CA -0.237 55.758 56.287 -0.486 0.000 0.863 295 K CB 1.244 33.352 32.500 -0.652 0.000 1.111 295 K HN 1.251 nan 8.250 nan 0.000 0.431 296 G N 3.484 112.158 108.800 -0.210 0.000 2.370 296 G HA2 0.104 4.064 3.960 -0.000 0.000 0.272 296 G HA3 0.104 4.064 3.960 -0.000 0.000 0.272 296 G C 0.696 175.513 174.900 -0.138 0.000 1.208 296 G CA -0.579 44.483 45.100 -0.063 0.000 0.856 296 G HN 0.883 nan 8.290 nan 0.000 0.500 297 M N 2.551 122.033 119.600 -0.198 0.000 2.202 297 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 297 M C 1.128 177.133 176.300 -0.492 0.000 1.063 297 M CA 1.762 56.807 55.300 -0.424 0.000 1.097 297 M CB -0.031 32.179 32.600 -0.651 0.000 1.382 297 M HN 0.689 nan 8.290 nan 0.000 0.413 298 Y N -0.860 119.450 120.300 0.017 0.000 2.558 298 Y HA 0.189 4.739 4.550 -0.000 0.000 0.273 298 Y C 1.794 177.715 175.900 0.035 0.000 1.100 298 Y CA 0.233 58.354 58.100 0.035 0.000 1.276 298 Y CB 0.259 38.751 38.460 0.052 0.000 1.196 298 Y HN 0.057 nan 8.280 nan 0.000 0.527 299 K N 0.045 120.542 120.400 0.161 0.000 2.355 299 K HA 0.417 4.737 4.320 -0.000 0.000 0.198 299 K C 0.901 177.564 176.600 0.104 0.000 1.039 299 K CA 0.793 57.151 56.287 0.118 0.000 1.075 299 K CB 0.876 33.426 32.500 0.084 0.000 0.870 299 K HN 0.349 nan 8.250 nan 0.000 0.540 300 G N 1.309 110.141 108.800 0.052 0.000 2.627 300 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.214 300 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.214 300 G C -1.061 173.856 174.900 0.028 0.000 1.331 300 G CA -0.826 44.285 45.100 0.019 0.000 0.891 300 G HN 0.089 nan 8.290 nan 0.000 0.539 301 Y N 0.685 121.043 120.300 0.096 0.000 2.411 301 Y HA 0.556 5.106 4.550 0.000 0.000 0.333 301 Y C 0.944 176.975 175.900 0.217 0.000 1.186 301 Y CA 1.382 59.529 58.100 0.080 0.000 1.381 301 Y CB 0.809 39.305 38.460 0.060 0.000 1.273 301 Y HN 0.853 nan 8.280 nan 0.000 0.546 302 Y N 0.793 121.244 120.300 0.251 0.000 2.689 302 Y HA 0.592 5.142 4.550 -0.000 0.000 0.333 302 Y C -1.776 174.316 175.900 0.321 0.000 1.208 302 Y CA -2.467 55.776 58.100 0.237 0.000 1.055 302 Y CB 0.908 39.414 38.460 0.077 0.000 1.304 302 Y HN 0.598 nan 8.280 nan 0.000 0.455 303 W N 1.319 122.805 121.300 0.310 0.000 2.781 303 W HA 0.842 5.502 4.660 -0.000 0.000 0.345 303 W C -2.294 174.396 176.519 0.286 0.000 1.085 303 W CA -1.639 55.815 57.345 0.181 0.000 1.198 303 W CB 0.979 30.506 29.460 0.113 0.000 1.423 303 W HN 0.536 nan 8.180 nan 0.000 0.532 304 V N 2.901 122.982 119.914 0.279 0.000 2.459 304 V HA 0.271 4.391 4.120 -0.000 0.000 0.295 304 V C 0.064 176.246 176.094 0.148 0.000 1.029 304 V CA -1.007 61.354 62.300 0.102 0.000 0.874 304 V CB 1.414 33.336 31.823 0.166 0.000 0.985 304 V HN 0.536 nan 8.190 nan 0.000 0.438 305 K N 3.523 123.874 120.400 -0.083 0.000 2.258 305 K HA 0.762 5.081 4.320 -0.000 0.000 0.284 305 K C -0.478 176.194 176.600 0.119 0.000 1.051 305 K CA -0.082 56.267 56.287 0.103 0.000 0.923 305 K CB 1.072 33.530 32.500 -0.070 0.000 1.046 305 K HN 0.930 nan 8.250 nan 0.000 0.474 306 A N 3.514 126.442 122.820 0.180 0.000 2.604 306 A HA 0.239 4.559 4.320 -0.000 0.000 0.295 306 A C -0.481 177.209 177.584 0.176 0.000 1.067 306 A CA -0.780 51.346 52.037 0.148 0.000 0.683 306 A CB 1.215 20.297 19.000 0.137 0.000 1.281 306 A HN 0.818 nan 8.150 nan 0.000 0.407 307 D N 0.498 121.006 120.400 0.180 0.000 2.183 307 D HA 0.220 4.860 4.640 -0.000 0.000 0.203 307 D C 0.894 177.398 176.300 0.339 0.000 0.969 307 D CA 2.159 56.315 54.000 0.259 0.000 0.842 307 D CB 0.196 41.142 40.800 0.243 0.000 0.957 307 D HN 0.846 nan 8.370 nan 0.000 0.484 308 A N 0.056 123.029 122.820 0.255 0.000 2.475 308 A HA 0.581 4.901 4.320 -0.000 0.000 0.301 308 A C -1.031 176.652 177.584 0.164 0.000 1.059 308 A CA -0.536 51.635 52.037 0.224 0.000 0.710 308 A CB 2.208 21.355 19.000 0.244 0.000 1.288 308 A HN -0.091 nan 8.150 nan 0.000 0.408 309 V N 2.732 122.743 119.914 0.162 0.000 2.487 309 V HA 0.432 4.552 4.120 -0.000 0.000 0.298 309 V C -0.639 175.551 176.094 0.160 0.000 1.028 309 V CA -0.211 62.165 62.300 0.127 0.000 0.860 309 V CB 1.588 33.467 31.823 0.094 0.000 0.991 309 V HN 0.729 nan 8.190 nan 0.000 0.427 310 I N 5.864 126.503 120.570 0.115 0.000 2.328 310 I HA 0.379 4.549 4.170 -0.000 0.000 0.287 310 I C -0.428 175.737 176.117 0.080 0.000 1.012 310 I CA -0.373 60.999 61.300 0.120 0.000 1.195 310 I CB 1.315 39.350 38.000 0.059 0.000 1.350 310 I HN 0.343 nan 8.210 nan 0.000 0.464 311 L N 6.592 127.864 121.223 0.081 0.000 2.315 311 L HA 0.455 4.795 4.340 -0.000 0.000 0.283 311 L C 0.648 177.549 176.870 0.051 0.000 1.089 311 L CA -0.113 54.757 54.840 0.050 0.000 0.833 311 L CB 0.928 43.008 42.059 0.035 0.000 1.170 311 L HN 0.723 nan 8.230 nan 0.000 0.442 312 A N 1.412 124.256 122.820 0.039 0.000 3.129 312 A HA 0.299 4.619 4.320 -0.000 0.000 0.282 312 A C 0.848 178.452 177.584 0.032 0.000 0.948 312 A CA -0.283 51.781 52.037 0.045 0.000 1.027 312 A CB -0.129 18.901 19.000 0.050 0.000 1.123 312 A HN 0.731 nan 8.150 nan 0.000 0.485 313 T N -3.058 111.513 114.554 0.029 0.000 3.086 313 T HA 0.473 4.823 4.350 -0.000 0.000 0.250 313 T C 1.167 175.883 174.700 0.027 0.000 1.074 313 T CA 0.768 62.882 62.100 0.024 0.000 0.988 313 T CB -0.129 68.752 68.868 0.022 0.000 0.988 313 T HN 2.026 nan 8.240 nan 0.000 0.530 314 G N 0.266 109.081 108.800 0.024 0.000 2.693 314 G HA2 0.218 4.178 3.960 -0.000 0.000 0.226 314 G HA3 0.218 4.178 3.960 -0.000 0.000 0.226 314 G C 0.109 175.006 174.900 -0.005 0.000 1.354 314 G CA -0.558 44.544 45.100 0.004 0.000 0.873 314 G HN 0.892 nan 8.290 nan 0.000 0.562 315 G N -1.745 107.016 108.800 -0.064 0.000 2.532 315 G HA2 0.738 4.698 3.960 -0.000 0.000 0.291 315 G HA3 0.738 4.698 3.960 -0.000 0.000 0.291 315 G C 0.371 175.290 174.900 0.032 0.000 1.349 315 G CA 0.298 45.342 45.100 -0.094 0.000 1.038 315 G HN 1.709 nan 8.290 nan 0.000 0.518 316 F N -2.222 117.676 119.950 -0.087 0.000 2.764 316 F HA 0.608 5.135 4.527 -0.000 0.000 0.310 316 F C 1.611 177.387 175.800 -0.040 0.000 1.124 316 F CA -0.253 57.717 58.000 -0.051 0.000 1.252 316 F CB 0.122 39.097 39.000 -0.043 0.000 1.010 316 F HN 0.361 nan 8.300 nan 0.000 0.518 317 A N 0.724 123.376 122.820 -0.279 0.000 2.125 317 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 317 A C 2.179 179.734 177.584 -0.049 0.000 1.156 317 A CA 1.428 53.332 52.037 -0.221 0.000 0.671 317 A CB -0.408 18.468 19.000 -0.208 0.000 0.794 317 A HN 0.326 nan 8.150 nan 0.000 0.459 318 K N 0.666 121.068 120.400 0.004 0.000 2.296 318 K HA -0.042 4.278 4.320 -0.000 0.000 0.200 318 K C 0.545 177.185 176.600 0.068 0.000 1.048 318 K CA 0.547 56.859 56.287 0.040 0.000 0.966 318 K CB -0.178 32.352 32.500 0.049 0.000 0.754 318 K HN 0.384 nan 8.250 nan 0.000 0.466 319 N N 1.355 120.117 118.700 0.103 0.000 2.663 319 N HA -0.007 4.733 4.740 -0.000 0.000 0.250 319 N C 0.001 175.582 175.510 0.118 0.000 1.129 319 N CA 0.113 53.235 53.050 0.119 0.000 0.995 319 N CB -0.206 38.377 38.487 0.160 0.000 1.324 319 N HN 0.235 nan 8.380 nan 0.000 0.512 320 N N 2.210 120.958 118.700 0.080 0.000 2.309 320 N HA -0.188 4.552 4.740 -0.000 0.000 0.182 320 N C 1.254 176.800 175.510 0.060 0.000 1.018 320 N CA 1.401 54.492 53.050 0.068 0.000 0.876 320 N CB 0.447 38.972 38.487 0.064 0.000 0.972 320 N HN 0.714 nan 8.380 nan 0.000 0.434 321 E N 1.696 121.928 120.200 0.053 0.000 2.051 321 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 321 E C 1.975 178.596 176.600 0.034 0.000 0.991 321 E CA 1.256 57.676 56.400 0.034 0.000 0.799 321 E CB -0.712 29.001 29.700 0.021 0.000 0.748 321 E HN 0.454 nan 8.360 nan 0.000 0.449 322 R N -0.321 120.212 120.500 0.054 0.000 2.075 322 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 322 R C 2.482 178.858 176.300 0.127 0.000 1.126 322 R CA 1.303 57.424 56.100 0.035 0.000 0.963 322 R CB -0.451 29.832 30.300 -0.028 0.000 0.858 322 R HN 0.322 nan 8.270 nan 0.000 0.435 323 V N 1.124 121.168 119.914 0.217 0.000 2.287 323 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 323 V C 2.439 178.572 176.094 0.065 0.000 1.053 323 V CA 2.072 64.486 62.300 0.189 0.000 1.027 323 V CB -0.715 31.157 31.823 0.081 0.000 0.646 323 V HN 0.565 nan 8.190 nan 0.000 0.447 324 A N -0.671 122.166 122.820 0.029 0.000 2.015 324 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 324 A C 2.239 179.816 177.584 -0.010 0.000 1.163 324 A CA 1.680 53.712 52.037 -0.009 0.000 0.646 324 A CB -0.402 18.595 19.000 -0.005 0.000 0.806 324 A HN 0.564 nan 8.150 nan 0.000 0.448 325 K N -0.621 119.779 120.400 -0.001 0.000 2.211 325 K HA 0.042 4.362 4.320 -0.000 0.000 0.203 325 K C 1.561 178.147 176.600 -0.023 0.000 1.050 325 K CA 1.063 57.340 56.287 -0.017 0.000 0.945 325 K CB -0.201 32.283 32.500 -0.026 0.000 0.732 325 K HN 0.467 nan 8.250 nan 0.000 0.451 326 L N -0.207 121.013 121.223 -0.005 0.000 2.253 326 L HA 0.029 4.369 4.340 -0.000 0.000 0.205 326 L C 0.450 177.298 176.870 -0.037 0.000 1.078 326 L CA 0.411 55.243 54.840 -0.014 0.000 0.805 326 L CB 0.368 42.454 42.059 0.045 0.000 0.963 326 L HN 0.048 nan 8.230 nan 0.000 0.459 327 D N -1.054 119.326 120.400 -0.033 0.000 2.346 327 D HA 0.193 4.833 4.640 -0.000 0.000 0.255 327 D C -2.096 174.157 176.300 -0.080 0.000 1.276 327 D CA -1.809 52.153 54.000 -0.062 0.000 0.941 327 D CB 1.562 42.319 40.800 -0.071 0.000 1.199 327 D HN -0.202 nan 8.370 nan 0.000 0.537 328 P HA -0.116 nan 4.420 nan 0.000 0.221 328 P C 1.342 178.588 177.300 -0.089 0.000 1.145 328 P CA 0.844 63.908 63.100 -0.060 0.000 0.795 328 P CB 0.195 31.872 31.700 -0.037 0.000 0.775 329 S N -1.109 114.521 115.700 -0.116 0.000 2.507 329 S HA -0.057 4.413 4.470 -0.000 0.000 0.235 329 S C 1.454 175.824 174.600 -0.384 0.000 0.988 329 S CA 0.825 58.934 58.200 -0.152 0.000 0.944 329 S CB -1.249 61.883 63.200 -0.114 0.000 0.762 329 S HN 0.150 nan 8.310 nan 0.000 0.526 330 L N 0.267 121.217 121.223 -0.455 0.000 2.667 330 L HA 0.349 4.689 4.340 -0.000 0.000 0.232 330 L C 0.891 177.522 176.870 -0.399 0.000 1.138 330 L CA -0.285 54.064 54.840 -0.819 0.000 0.921 330 L CB -0.067 41.669 42.059 -0.537 0.000 1.180 330 L HN 0.173 nan 8.230 nan 0.000 0.487 331 K N 1.158 121.464 120.400 -0.156 0.000 2.451 331 K HA 0.188 4.508 4.320 -0.000 0.000 0.280 331 K C 1.173 177.857 176.600 0.139 0.000 1.020 331 K CA 0.980 57.268 56.287 0.002 0.000 1.008 331 K CB 0.424 32.930 32.500 0.010 0.000 0.917 331 K HN 0.224 nan 8.250 nan 0.000 0.478 332 G N 3.487 112.375 108.800 0.147 0.000 2.179 332 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 332 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 332 G C -0.127 174.926 174.900 0.256 0.000 0.977 332 G CA -0.134 45.068 45.100 0.170 0.000 0.641 332 G HN 0.498 nan 8.290 nan 0.000 0.533 333 F N 0.616 120.566 119.950 -0.001 0.000 2.496 333 F HA 0.576 5.103 4.527 -0.000 0.000 0.344 333 F C 1.497 177.293 175.800 -0.007 0.000 1.155 333 F CA -1.162 56.835 58.000 -0.005 0.000 1.302 333 F CB 0.348 39.348 39.000 0.000 0.000 1.159 333 F HN 0.034 nan 8.300 nan 0.000 0.595 334 I N 0.947 121.578 120.570 0.102 0.000 2.823 334 I HA 0.123 4.293 4.170 -0.000 0.000 0.290 334 I C 0.454 176.623 176.117 0.087 0.000 1.091 334 I CA 0.145 61.475 61.300 0.050 0.000 1.365 334 I CB 0.920 38.905 38.000 -0.025 0.000 1.427 334 I HN 0.465 nan 8.210 nan 0.000 0.583 335 S N 0.887 116.618 115.700 0.052 0.000 2.593 335 S HA 0.312 4.782 4.470 -0.000 0.000 0.297 335 S C 0.814 175.434 174.600 0.033 0.000 1.112 335 S CA -0.415 57.820 58.200 0.058 0.000 1.043 335 S CB 1.232 64.456 63.200 0.041 0.000 1.054 335 S HN 0.756 nan 8.310 nan 0.000 0.516 336 T N 0.601 115.200 114.554 0.074 0.000 3.129 336 T HA 0.210 4.560 4.350 -0.000 0.000 0.251 336 T C 0.504 175.234 174.700 0.050 0.000 1.117 336 T CA 0.081 62.221 62.100 0.067 0.000 1.034 336 T CB -0.601 68.387 68.868 0.199 0.000 0.968 336 T HN 0.522 nan 8.240 nan 0.000 0.526 337 N N 2.032 120.751 118.700 0.032 0.000 2.476 337 N HA 0.300 5.040 4.740 -0.000 0.000 0.275 337 N C -0.218 175.299 175.510 0.012 0.000 1.190 337 N CA -0.807 52.254 53.050 0.018 0.000 0.977 337 N CB 0.937 39.425 38.487 0.001 0.000 1.200 337 N HN 0.440 nan 8.380 nan 0.000 0.515 338 Q N 0.896 120.715 119.800 0.032 0.000 2.432 338 Q HA 0.129 4.469 4.340 -0.000 0.000 0.264 338 Q C -2.054 173.974 176.000 0.047 0.000 1.035 338 Q CA -0.717 55.117 55.803 0.051 0.000 0.908 338 Q CB 0.257 29.050 28.738 0.090 0.000 1.280 338 Q HN 0.335 nan 8.270 nan 0.000 0.455 339 P HA -0.092 nan 4.420 nan 0.000 0.222 339 P C 0.551 177.931 177.300 0.133 0.000 1.147 339 P CA 1.581 64.737 63.100 0.093 0.000 0.790 339 P CB 0.048 31.842 31.700 0.158 0.000 0.780 340 G N -0.304 108.579 108.800 0.138 0.000 3.141 340 G HA2 0.233 4.193 3.960 -0.000 0.000 0.218 340 G HA3 0.233 4.193 3.960 -0.000 0.000 0.218 340 G C 0.820 175.770 174.900 0.085 0.000 1.170 340 G CA 0.155 45.325 45.100 0.118 0.000 0.769 340 G HN 0.363 nan 8.290 nan 0.000 0.546 341 A N 1.086 123.949 122.820 0.072 0.000 3.063 341 A HA 0.475 4.795 4.320 -0.000 0.000 0.263 341 A C 1.219 178.851 177.584 0.080 0.000 1.736 341 A CA 0.080 52.150 52.037 0.055 0.000 1.408 341 A CB -0.422 18.590 19.000 0.020 0.000 1.108 341 A HN 0.788 nan 8.150 nan 0.000 0.621 342 V N -1.815 118.157 119.914 0.096 0.000 3.477 342 V HA 0.566 4.685 4.120 -0.000 0.000 0.297 342 V C 1.041 177.213 176.094 0.130 0.000 1.433 342 V CA 0.479 62.849 62.300 0.117 0.000 1.052 342 V CB -0.572 31.298 31.823 0.078 0.000 0.895 342 V HN 1.605 nan 8.190 nan 0.000 0.438 343 G N 2.036 110.915 108.800 0.130 0.000 2.141 343 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.242 343 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.242 343 G C 0.501 175.402 174.900 0.003 0.000 0.982 343 G CA 0.542 45.692 45.100 0.085 0.000 0.662 343 G HN 0.711 nan 8.290 nan 0.000 0.527 344 D N 0.646 121.054 120.400 0.014 0.000 2.178 344 D HA -0.039 4.601 4.640 -0.000 0.000 0.201 344 D C 2.218 178.515 176.300 -0.005 0.000 0.980 344 D CA 1.660 55.658 54.000 -0.004 0.000 0.842 344 D CB -1.125 39.677 40.800 0.004 0.000 0.948 344 D HN 0.691 nan 8.370 nan 0.000 0.472 345 G N 1.075 109.880 108.800 0.008 0.000 2.422 345 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 345 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 345 G C 1.948 176.846 174.900 -0.004 0.000 1.146 345 G CA 0.596 45.700 45.100 0.006 0.000 0.769 345 G HN 0.307 nan 8.290 nan 0.000 0.547 346 L N 0.461 121.677 121.223 -0.012 0.000 2.083 346 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 346 L C 2.490 179.328 176.870 -0.052 0.000 1.083 346 L CA 1.130 55.948 54.840 -0.037 0.000 0.752 346 L CB -0.363 41.652 42.059 -0.073 0.000 0.899 346 L HN 0.092 nan 8.230 nan 0.000 0.433 347 D N -0.273 120.093 120.400 -0.056 0.000 2.117 347 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 347 D C 2.341 178.618 176.300 -0.037 0.000 0.987 347 D CA 1.089 55.056 54.000 -0.054 0.000 0.829 347 D CB -0.283 40.487 40.800 -0.050 0.000 0.961 347 D HN 0.091 nan 8.370 nan 0.000 0.460 348 V N 1.529 121.428 119.914 -0.025 0.000 2.287 348 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 348 V C 2.566 178.648 176.094 -0.020 0.000 1.053 348 V CA 1.887 64.177 62.300 -0.017 0.000 1.027 348 V CB -0.923 30.897 31.823 -0.006 0.000 0.646 348 V HN 0.195 nan 8.190 nan 0.000 0.447 349 A N -0.465 122.342 122.820 -0.022 0.000 1.883 349 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 349 A C 2.208 179.771 177.584 -0.035 0.000 1.186 349 A CA 2.102 54.123 52.037 -0.026 0.000 0.624 349 A CB -0.539 18.447 19.000 -0.024 0.000 0.822 349 A HN 0.628 nan 8.150 nan 0.000 0.444 350 E N -0.345 119.831 120.200 -0.041 0.000 2.106 350 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 350 E C 1.626 178.202 176.600 -0.040 0.000 0.984 350 E CA 1.034 57.407 56.400 -0.044 0.000 0.806 350 E CB -0.224 29.444 29.700 -0.053 0.000 0.750 350 E HN 0.535 nan 8.360 nan 0.000 0.458 351 N N 0.647 119.325 118.700 -0.038 0.000 2.309 351 N HA -0.100 4.640 4.740 -0.000 0.000 0.182 351 N C 1.322 176.811 175.510 -0.034 0.000 1.018 351 N CA 0.985 54.014 53.050 -0.035 0.000 0.876 351 N CB -0.079 38.389 38.487 -0.032 0.000 0.972 351 N HN 0.099 nan 8.380 nan 0.000 0.434 352 A N -0.589 122.211 122.820 -0.032 0.000 2.251 352 A HA 0.447 4.766 4.320 -0.000 0.000 0.209 352 A C 1.511 179.073 177.584 -0.037 0.000 1.187 352 A CA 0.849 52.866 52.037 -0.032 0.000 0.823 352 A CB -0.132 18.851 19.000 -0.028 0.000 0.846 352 A HN 0.308 nan 8.150 nan 0.000 0.486 353 G N -1.942 106.835 108.800 -0.038 0.000 2.184 353 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.206 353 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.206 353 G C 0.702 175.577 174.900 -0.042 0.000 0.995 353 G CA 0.036 45.113 45.100 -0.039 0.000 0.651 353 G HN 1.372 nan 8.290 nan 0.000 0.511 354 G N 0.581 109.355 108.800 -0.044 0.000 2.398 354 G HA2 0.642 4.602 3.960 -0.000 0.000 0.246 354 G HA3 0.642 4.602 3.960 -0.000 0.000 0.246 354 G C 0.499 175.374 174.900 -0.041 0.000 1.289 354 G CA 0.955 46.028 45.100 -0.045 0.000 0.869 354 G HN 1.521 nan 8.290 nan 0.000 0.543 355 A N 2.076 124.873 122.820 -0.039 0.000 2.316 355 A HA 0.701 5.021 4.320 -0.000 0.000 0.284 355 A C 0.270 177.835 177.584 -0.032 0.000 1.115 355 A CA -0.491 51.526 52.037 -0.034 0.000 0.812 355 A CB 0.578 19.561 19.000 -0.029 0.000 1.064 355 A HN 0.681 nan 8.150 nan 0.000 0.489 356 L N 1.169 122.373 121.223 -0.032 0.000 2.352 356 L HA 0.673 5.013 4.340 -0.000 0.000 0.269 356 L C 0.235 177.098 176.870 -0.011 0.000 1.034 356 L CA -0.751 54.075 54.840 -0.024 0.000 0.806 356 L CB 1.620 43.656 42.059 -0.038 0.000 1.244 356 L HN 0.947 nan 8.230 nan 0.000 0.447 357 K N -1.029 119.376 120.400 0.008 0.000 2.536 357 K HA 0.447 4.766 4.320 -0.000 0.000 0.269 357 K C -1.011 175.630 176.600 0.068 0.000 0.965 357 K CA -0.795 55.509 56.287 0.028 0.000 0.860 357 K CB 1.991 34.507 32.500 0.027 0.000 1.423 357 K HN 0.397 nan 8.250 nan 0.000 0.438 358 D N 0.568 121.029 120.400 0.103 0.000 3.012 358 D HA -0.160 4.480 4.640 -0.000 0.000 0.222 358 D C 0.757 177.142 176.300 0.141 0.000 1.167 358 D CA 1.085 55.219 54.000 0.223 0.000 0.854 358 D CB -0.547 40.433 40.800 0.301 0.000 1.107 358 D HN 0.630 nan 8.370 nan 0.000 0.421 359 M N -0.243 119.385 119.600 0.047 0.000 2.279 359 M HA -0.149 4.331 4.480 -0.000 0.000 0.264 359 M C 2.270 178.597 176.300 0.045 0.000 1.062 359 M CA 1.420 56.773 55.300 0.088 0.000 1.099 359 M CB -0.590 32.023 32.600 0.022 0.000 1.394 359 M HN 0.360 nan 8.290 nan 0.000 0.426 360 Q N -0.101 119.597 119.800 -0.169 0.000 2.436 360 Q HA -0.127 4.213 4.340 -0.000 0.000 0.209 360 Q C -0.536 175.297 176.000 -0.278 0.000 0.965 360 Q CA 0.863 56.505 55.803 -0.269 0.000 0.910 360 Q CB -0.622 27.865 28.738 -0.418 0.000 0.980 360 Q HN 0.382 nan 8.270 nan 0.000 0.491 361 Y N 1.179 121.506 120.300 0.044 0.000 2.454 361 Y HA 0.476 5.026 4.550 -0.000 0.000 0.345 361 Y C -0.004 175.903 175.900 0.012 0.000 0.970 361 Y CA -0.894 57.221 58.100 0.026 0.000 1.204 361 Y CB 0.593 39.072 38.460 0.032 0.000 1.122 361 Y HN -0.033 nan 8.280 nan 0.000 0.514 362 I N 3.024 123.659 120.570 0.107 0.000 2.498 362 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 362 I C -0.555 175.581 176.117 0.031 0.000 1.032 362 I CA -1.013 60.292 61.300 0.008 0.000 1.073 362 I CB 2.209 40.167 38.000 -0.069 0.000 1.251 362 I HN 0.430 nan 8.210 nan 0.000 0.426 363 Q N 5.053 124.884 119.800 0.053 0.000 2.278 363 Q HA 0.676 5.016 4.340 -0.000 0.000 0.257 363 Q C -0.813 175.251 176.000 0.106 0.000 0.928 363 Q CA -0.633 55.219 55.803 0.083 0.000 0.932 363 Q CB 1.723 30.532 28.738 0.118 0.000 1.221 363 Q HN 0.784 nan 8.270 nan 0.000 0.434 364 A N 4.275 127.148 122.820 0.088 0.000 2.301 364 A HA 0.203 4.523 4.320 -0.000 0.000 0.298 364 A C -0.780 176.874 177.584 0.116 0.000 1.185 364 A CA -0.513 51.608 52.037 0.140 0.000 0.830 364 A CB 0.444 19.541 19.000 0.161 0.000 1.112 364 A HN 0.878 nan 8.150 nan 0.000 0.508 365 H N 4.073 123.152 119.070 0.014 0.000 2.803 365 H HA 0.140 4.696 4.556 -0.000 0.000 0.330 365 H C -1.837 173.442 175.328 -0.081 0.000 1.057 365 H CA -1.381 54.574 56.048 -0.156 0.000 1.458 365 H CB 1.372 30.861 29.762 -0.454 0.000 1.470 365 H HN 0.332 nan 8.280 nan 0.000 0.560 366 P HA -0.058 nan 4.420 nan 0.000 0.223 366 P C 0.178 177.526 177.300 0.079 0.000 1.151 366 P CA 1.156 64.259 63.100 0.005 0.000 0.787 366 P CB 0.250 31.903 31.700 -0.077 0.000 0.788 367 T N -2.854 111.848 114.554 0.247 0.000 3.327 367 T HA 0.482 4.832 4.350 -0.000 0.000 0.373 367 T C -0.421 174.241 174.700 -0.063 0.000 1.589 367 T CA -0.834 61.310 62.100 0.074 0.000 1.497 367 T CB -0.596 68.293 68.868 0.035 0.000 1.032 367 T HN -0.180 nan 8.240 nan 0.000 0.640 368 L N 2.532 123.700 121.223 -0.092 0.000 2.349 368 L HA 0.572 4.912 4.340 -0.000 0.000 0.275 368 L C 0.657 177.436 176.870 -0.151 0.000 1.115 368 L CA -0.048 54.701 54.840 -0.151 0.000 0.820 368 L CB 1.303 43.293 42.059 -0.114 0.000 1.135 368 L HN 0.635 nan 8.230 nan 0.000 0.445 369 S N 3.015 118.620 115.700 -0.159 0.000 2.515 369 S HA 0.067 4.537 4.470 -0.000 0.000 0.285 369 S C 1.250 175.775 174.600 -0.124 0.000 1.265 369 S CA -0.499 57.617 58.200 -0.139 0.000 1.079 369 S CB 0.671 63.805 63.200 -0.109 0.000 0.877 369 S HN 0.563 nan 8.310 nan 0.000 0.493 370 V N 6.501 126.333 119.914 -0.137 0.000 2.295 370 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 370 V C 2.586 178.621 176.094 -0.099 0.000 1.049 370 V CA 2.195 64.416 62.300 -0.132 0.000 1.024 370 V CB -0.673 31.056 31.823 -0.156 0.000 0.648 370 V HN 0.928 nan 8.190 nan 0.000 0.447 371 K N -0.038 120.314 120.400 -0.080 0.000 2.025 371 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 371 K C 1.987 178.549 176.600 -0.063 0.000 1.049 371 K CA 1.618 57.870 56.287 -0.058 0.000 0.933 371 K CB -0.400 32.081 32.500 -0.032 0.000 0.714 371 K HN 0.513 nan 8.250 nan 0.000 0.438 372 G N -0.950 107.817 108.800 -0.055 0.000 2.744 372 G HA2 0.090 4.050 3.960 -0.000 0.000 0.211 372 G HA3 0.090 4.050 3.960 -0.000 0.000 0.211 372 G C 0.795 175.650 174.900 -0.076 0.000 1.146 372 G CA 0.398 45.470 45.100 -0.047 0.000 0.787 372 G HN 0.495 nan 8.290 nan 0.000 0.534 373 G N -0.659 108.087 108.800 -0.091 0.000 2.225 373 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.267 373 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.267 373 G C 0.295 175.127 174.900 -0.114 0.000 1.024 373 G CA 0.868 45.904 45.100 -0.107 0.000 0.784 373 G HN 1.569 nan 8.290 nan 0.000 0.507 374 V N -3.681 116.177 119.914 -0.092 0.000 3.001 374 V HA 0.840 4.960 4.120 -0.000 0.000 0.314 374 V C 0.854 176.885 176.094 -0.106 0.000 1.099 374 V CA -1.591 60.660 62.300 -0.083 0.000 0.989 374 V CB 1.975 33.783 31.823 -0.025 0.000 1.040 374 V HN 0.369 nan 8.190 nan 0.000 0.434 375 M N 2.863 122.382 119.600 -0.135 0.000 2.251 375 M HA 0.259 4.739 4.480 -0.000 0.000 0.343 375 M C -0.848 175.316 176.300 -0.227 0.000 1.245 375 M CA 0.560 55.689 55.300 -0.285 0.000 1.061 375 M CB 0.812 33.199 32.600 -0.355 0.000 1.723 375 M HN 0.713 nan 8.290 nan 0.000 0.449 376 V N 5.314 125.009 119.914 -0.365 0.000 2.370 376 V HA 0.167 4.287 4.120 -0.000 0.000 0.283 376 V C 0.595 176.541 176.094 -0.245 0.000 1.023 376 V CA -0.684 61.317 62.300 -0.498 0.000 0.857 376 V CB 1.353 32.802 31.823 -0.624 0.000 0.985 376 V HN 0.963 nan 8.190 nan 0.000 0.443 377 T N 2.681 117.216 114.554 -0.032 0.000 2.946 377 T HA -0.035 4.315 4.350 -0.000 0.000 0.311 377 T C 1.247 175.986 174.700 0.064 0.000 1.063 377 T CA 0.493 62.634 62.100 0.069 0.000 1.139 377 T CB 0.485 69.433 68.868 0.133 0.000 0.994 377 T HN 0.956 nan 8.240 nan 0.000 0.547 378 E N 3.031 123.307 120.200 0.126 0.000 2.265 378 E HA -0.106 4.244 4.350 -0.000 0.000 0.196 378 E C 2.087 178.685 176.600 -0.002 0.000 0.996 378 E CA 1.092 57.511 56.400 0.033 0.000 0.832 378 E CB -0.374 29.309 29.700 -0.029 0.000 0.756 378 E HN 0.812 nan 8.360 nan 0.000 0.491 379 A N 0.143 122.971 122.820 0.014 0.000 2.070 379 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 379 A C 2.270 179.825 177.584 -0.048 0.000 1.159 379 A CA 1.173 53.205 52.037 -0.009 0.000 0.656 379 A CB -0.410 18.593 19.000 0.005 0.000 0.800 379 A HN 0.226 nan 8.150 nan 0.000 0.453 380 V N -0.099 119.775 119.914 -0.067 0.000 2.343 380 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 380 V C 2.640 178.661 176.094 -0.121 0.000 1.051 380 V CA 2.373 64.576 62.300 -0.161 0.000 1.036 380 V CB -0.768 30.931 31.823 -0.206 0.000 0.654 380 V HN 0.564 nan 8.190 nan 0.000 0.451 381 R N 0.063 120.521 120.500 -0.071 0.000 2.073 381 R HA -0.033 4.307 4.340 -0.000 0.000 0.229 381 R C 2.535 178.813 176.300 -0.036 0.000 1.120 381 R CA 1.286 57.354 56.100 -0.053 0.000 0.967 381 R CB -0.871 29.393 30.300 -0.061 0.000 0.862 381 R HN 0.574 nan 8.270 nan 0.000 0.436 382 G N 1.120 109.900 108.800 -0.034 0.000 2.442 382 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.219 382 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.219 382 G C 1.088 175.980 174.900 -0.013 0.000 1.141 382 G CA 0.911 46.000 45.100 -0.019 0.000 0.763 382 G HN 0.260 nan 8.290 nan 0.000 0.554 383 N N 0.124 118.806 118.700 -0.030 0.000 2.461 383 N HA 0.277 5.017 4.740 -0.000 0.000 0.188 383 N C 1.441 176.949 175.510 -0.003 0.000 1.134 383 N CA 1.010 54.044 53.050 -0.027 0.000 0.878 383 N CB 0.473 38.925 38.487 -0.058 0.000 0.972 383 N HN 0.445 nan 8.380 nan 0.000 0.456 384 G N -1.808 106.999 108.800 0.012 0.000 2.485 384 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.181 384 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.181 384 G C 0.205 175.148 174.900 0.071 0.000 0.999 384 G CA -0.167 44.976 45.100 0.072 0.000 0.721 384 G HN 0.471 nan 8.290 nan 0.000 0.486 385 A N 0.823 123.660 122.820 0.028 0.000 2.483 385 A HA 0.641 4.961 4.320 -0.000 0.000 0.238 385 A C 0.828 178.377 177.584 -0.059 0.000 1.070 385 A CA 0.629 52.707 52.037 0.068 0.000 0.770 385 A CB -0.068 19.001 19.000 0.115 0.000 1.008 385 A HN 1.553 nan 8.150 nan 0.000 0.497 386 I N -1.189 119.306 120.570 -0.125 0.000 3.076 386 I HA 0.743 4.913 4.170 -0.000 0.000 0.313 386 I C -0.735 175.297 176.117 -0.141 0.000 1.053 386 I CA -1.090 60.052 61.300 -0.264 0.000 1.048 386 I CB 1.315 39.019 38.000 -0.494 0.000 1.264 386 I HN 0.455 nan 8.210 nan 0.000 0.498 387 L N 3.392 124.479 121.223 -0.227 0.000 2.322 387 L HA 0.690 5.030 4.340 -0.000 0.000 0.281 387 L C -0.435 176.403 176.870 -0.052 0.000 1.014 387 L CA -0.931 53.829 54.840 -0.134 0.000 0.815 387 L CB 1.874 43.757 42.059 -0.293 0.000 1.247 387 L HN 0.612 nan 8.230 nan 0.000 0.421 388 V N -0.403 119.639 119.914 0.214 0.000 2.914 388 V HA 0.671 4.791 4.120 -0.000 0.000 0.314 388 V C -0.622 175.712 176.094 0.400 0.000 1.084 388 V CA -0.823 61.658 62.300 0.301 0.000 0.963 388 V CB 1.876 33.775 31.823 0.127 0.000 1.025 388 V HN 0.846 nan 8.190 nan 0.000 0.432 389 N N 2.589 121.440 118.700 0.252 0.000 2.476 389 N HA 0.424 5.164 4.740 -0.000 0.000 0.287 389 N C 0.634 176.191 175.510 0.078 0.000 1.262 389 N CA -0.740 52.326 53.050 0.027 0.000 0.980 389 N CB 0.305 38.660 38.487 -0.219 0.000 1.163 389 N HN 0.641 nan 8.380 nan 0.000 0.592 390 R N -0.916 119.610 120.500 0.044 0.000 2.189 390 R HA -0.042 4.297 4.340 -0.000 0.000 0.223 390 R C 0.536 176.825 176.300 -0.017 0.000 1.092 390 R CA 1.074 57.192 56.100 0.030 0.000 0.989 390 R CB -0.206 30.116 30.300 0.036 0.000 0.876 390 R HN 0.626 nan 8.270 nan 0.000 0.457 391 E N -0.540 119.654 120.200 -0.011 0.000 2.516 391 E HA 0.030 4.379 4.350 -0.000 0.000 0.199 391 E C 0.925 177.525 176.600 -0.000 0.000 1.069 391 E CA 0.672 57.068 56.400 -0.007 0.000 0.876 391 E CB 0.228 29.930 29.700 0.002 0.000 0.843 391 E HN 0.463 nan 8.360 nan 0.000 0.530 392 G N 0.649 109.450 108.800 0.002 0.000 2.147 392 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 392 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 392 G C -0.075 174.850 174.900 0.042 0.000 1.005 392 G CA 0.148 45.247 45.100 -0.001 0.000 0.713 392 G HN 0.052 nan 8.290 nan 0.000 0.515 393 K N -0.039 120.416 120.400 0.092 0.000 2.267 393 K HA 0.509 4.829 4.320 -0.000 0.000 0.246 393 K C 0.752 177.470 176.600 0.196 0.000 0.954 393 K CA -0.962 55.408 56.287 0.138 0.000 0.824 393 K CB 1.594 34.188 32.500 0.157 0.000 1.167 393 K HN 0.281 nan 8.250 nan 0.000 0.431 394 R N 0.806 121.397 120.500 0.152 0.000 2.694 394 R HA 0.110 4.450 4.340 -0.000 0.000 0.268 394 R C 0.625 176.893 176.300 -0.054 0.000 1.061 394 R CA 0.409 56.497 56.100 -0.021 0.000 1.133 394 R CB 0.140 30.430 30.300 -0.015 0.000 1.020 394 R HN 0.731 nan 8.270 nan 0.000 0.475 395 F N -1.978 117.572 119.950 -0.666 0.000 3.021 395 F HA 0.396 4.922 4.527 -0.000 0.000 0.376 395 F C -0.615 174.583 175.800 -1.003 0.000 1.075 395 F CA -0.592 57.006 58.000 -0.669 0.000 1.073 395 F CB 0.583 39.452 39.000 -0.218 0.000 1.243 395 F HN 0.215 nan 8.300 nan 0.000 0.540 396 V N 1.634 120.570 119.914 -1.631 0.000 3.120 396 V HA 0.417 4.537 4.120 -0.000 0.000 0.303 396 V C -1.325 174.371 176.094 -0.663 0.000 1.238 396 V CA -0.937 60.814 62.300 -0.915 0.000 1.008 396 V CB 2.013 33.476 31.823 -0.599 0.000 1.064 396 V HN 0.271 nan 8.190 nan 0.000 0.434 397 N N 3.036 121.603 118.700 -0.221 0.000 2.427 397 N HA 0.101 4.841 4.740 -0.000 0.000 0.269 397 N C 0.603 176.023 175.510 -0.149 0.000 1.235 397 N CA 0.517 53.520 53.050 -0.078 0.000 0.934 397 N CB 1.261 39.769 38.487 0.034 0.000 1.121 397 N HN 0.681 nan 8.380 nan 0.000 0.480 398 E N 2.485 122.585 120.200 -0.166 0.000 2.478 398 E HA -0.019 4.331 4.350 -0.000 0.000 0.198 398 E C 0.770 177.304 176.600 -0.109 0.000 1.046 398 E CA 0.720 57.012 56.400 -0.181 0.000 0.870 398 E CB -0.143 29.442 29.700 -0.192 0.000 0.818 398 E HN 0.835 nan 8.360 nan 0.000 0.527 399 I N -3.112 117.416 120.570 -0.069 0.000 3.762 399 I HA 0.303 4.473 4.170 -0.000 0.000 0.333 399 I C 0.601 176.692 176.117 -0.043 0.000 1.566 399 I CA -0.434 60.837 61.300 -0.049 0.000 1.129 399 I CB 0.578 38.563 38.000 -0.024 0.000 1.218 399 I HN -0.220 nan 8.210 nan 0.000 0.456 400 T N 1.722 116.245 114.554 -0.051 0.000 2.729 400 T HA 0.281 4.631 4.350 -0.000 0.000 0.298 400 T C 0.831 175.500 174.700 -0.053 0.000 1.013 400 T CA 0.432 62.508 62.100 -0.039 0.000 0.957 400 T CB 0.762 69.612 68.868 -0.030 0.000 1.130 400 T HN 0.567 nan 8.240 nan 0.000 0.526 401 T N 0.200 114.728 114.554 -0.044 0.000 2.813 401 T HA 0.320 4.670 4.350 -0.000 0.000 0.297 401 T C 1.301 175.963 174.700 -0.063 0.000 1.036 401 T CA -0.558 61.510 62.100 -0.054 0.000 1.044 401 T CB 0.491 69.334 68.868 -0.042 0.000 0.993 401 T HN 0.603 nan 8.240 nan 0.000 0.535 402 R N 0.591 121.043 120.500 -0.080 0.000 2.115 402 R HA -0.051 4.289 4.340 -0.000 0.000 0.226 402 R C 2.042 178.315 176.300 -0.046 0.000 1.100 402 R CA 1.451 57.493 56.100 -0.096 0.000 0.980 402 R CB -0.335 29.884 30.300 -0.135 0.000 0.875 402 R HN 0.845 nan 8.270 nan 0.000 0.445 403 D N 0.953 121.338 120.400 -0.024 0.000 2.104 403 D HA -0.204 4.436 4.640 -0.000 0.000 0.194 403 D C 1.364 177.669 176.300 0.009 0.000 0.994 403 D CA 1.415 55.416 54.000 0.001 0.000 0.830 403 D CB -0.338 40.466 40.800 0.006 0.000 0.959 403 D HN 0.130 nan 8.370 nan 0.000 0.452 404 K N 0.409 120.810 120.400 0.000 0.000 2.062 404 K HA 0.116 4.436 4.320 -0.000 0.000 0.205 404 K C 2.366 178.974 176.600 0.013 0.000 1.051 404 K CA 1.057 57.351 56.287 0.011 0.000 0.941 404 K CB -0.219 32.284 32.500 0.005 0.000 0.719 404 K HN 0.195 nan 8.250 nan 0.000 0.440 405 A N 1.341 124.153 122.820 -0.013 0.000 1.902 405 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 405 A C 2.267 179.868 177.584 0.029 0.000 1.181 405 A CA 1.807 53.834 52.037 -0.016 0.000 0.623 405 A CB -0.508 18.454 19.000 -0.064 0.000 0.818 405 A HN 0.159 nan 8.150 nan 0.000 0.443 406 S N -0.174 115.540 115.700 0.024 0.000 2.356 406 S HA -0.028 4.442 4.470 -0.000 0.000 0.223 406 S C 2.335 176.981 174.600 0.076 0.000 1.032 406 S CA 1.164 59.398 58.200 0.056 0.000 1.005 406 S CB -0.484 62.757 63.200 0.069 0.000 0.867 406 S HN 0.800 nan 8.310 nan 0.000 0.449 407 A N 1.591 124.451 122.820 0.066 0.000 1.902 407 A HA 0.058 4.378 4.320 -0.000 0.000 0.217 407 A C 2.342 179.969 177.584 0.071 0.000 1.181 407 A CA 1.786 53.863 52.037 0.066 0.000 0.623 407 A CB -1.073 17.959 19.000 0.054 0.000 0.818 407 A HN 0.517 nan 8.150 nan 0.000 0.443 408 A N -0.106 122.776 122.820 0.103 0.000 1.902 408 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 408 A C 2.121 179.800 177.584 0.157 0.000 1.181 408 A CA 1.503 53.646 52.037 0.176 0.000 0.623 408 A CB -0.589 18.560 19.000 0.248 0.000 0.818 408 A HN 0.495 nan 8.150 nan 0.000 0.443 409 I N -0.444 120.235 120.570 0.182 0.000 2.226 409 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 409 I C 2.229 178.294 176.117 -0.088 0.000 1.100 409 I CA 1.049 62.379 61.300 0.049 0.000 1.374 409 I CB -0.278 37.775 38.000 0.088 0.000 1.057 409 I HN 0.266 nan 8.210 nan 0.000 0.413 410 L N 0.422 121.631 121.223 -0.024 0.000 2.275 410 L HA -0.127 4.213 4.340 -0.000 0.000 0.215 410 L C 2.605 179.441 176.870 -0.055 0.000 1.119 410 L CA 0.868 55.688 54.840 -0.033 0.000 0.790 410 L CB -0.503 41.582 42.059 0.042 0.000 0.919 410 L HN 0.222 nan 8.230 nan 0.000 0.443 411 A N -1.407 121.377 122.820 -0.060 0.000 2.167 411 A HA -0.017 4.303 4.320 -0.000 0.000 0.214 411 A C 1.134 178.637 177.584 -0.136 0.000 1.151 411 A CA 0.423 52.419 52.037 -0.067 0.000 0.735 411 A CB -0.095 18.887 19.000 -0.030 0.000 0.802 411 A HN 0.252 nan 8.150 nan 0.000 0.467 412 Q N 0.194 119.849 119.800 -0.240 0.000 2.317 412 Q HA 0.241 4.581 4.340 -0.000 0.000 0.229 412 Q C -0.220 175.665 176.000 -0.191 0.000 0.984 412 Q CA -0.010 55.606 55.803 -0.311 0.000 0.911 412 Q CB -0.134 28.261 28.738 -0.573 0.000 1.217 412 Q HN 0.249 nan 8.270 nan 0.000 0.501 413 T N 1.141 115.601 114.554 -0.157 0.000 2.822 413 T HA 0.244 4.594 4.350 -0.000 0.000 0.288 413 T C 1.111 175.757 174.700 -0.091 0.000 0.991 413 T CA 1.118 63.160 62.100 -0.097 0.000 1.176 413 T CB -0.186 68.640 68.868 -0.070 0.000 0.951 413 T HN 0.781 nan 8.240 nan 0.000 0.526 414 G N 3.507 112.261 108.800 -0.077 0.000 2.179 414 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.260 414 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.260 414 G C 0.434 175.270 174.900 -0.106 0.000 0.977 414 G CA 0.205 45.258 45.100 -0.078 0.000 0.641 414 G HN 0.824 nan 8.290 nan 0.000 0.533 415 K N -1.212 119.116 120.400 -0.120 0.000 3.069 415 K HA -0.201 4.119 4.320 -0.000 0.000 0.267 415 K C 0.483 176.986 176.600 -0.162 0.000 1.082 415 K CA 1.213 57.421 56.287 -0.132 0.000 0.782 415 K CB -2.111 30.318 32.500 -0.117 0.000 1.230 415 K HN 1.856 nan 8.250 nan 0.000 0.488 416 S N -1.883 113.709 115.700 -0.180 0.000 2.625 416 S HA 0.899 5.368 4.470 -0.000 0.000 0.271 416 S C -0.845 173.614 174.600 -0.234 0.000 1.161 416 S CA -0.456 57.615 58.200 -0.215 0.000 0.820 416 S CB 2.797 65.844 63.200 -0.255 0.000 1.137 416 S HN 0.499 nan 8.310 nan 0.000 0.470 417 A N 0.143 122.811 122.820 -0.253 0.000 2.524 417 A HA 0.870 5.190 4.320 -0.000 0.000 0.289 417 A C -2.269 175.140 177.584 -0.291 0.000 1.248 417 A CA -0.833 51.130 52.037 -0.122 0.000 0.712 417 A CB 0.693 19.772 19.000 0.132 0.000 1.312 417 A HN 0.876 nan 8.150 nan 0.000 0.441 418 Y N -0.370 119.967 120.300 0.063 0.000 2.391 418 Y HA 0.534 5.083 4.550 -0.000 0.000 0.341 418 Y C -0.136 175.792 175.900 0.047 0.000 0.965 418 Y CA -0.423 57.697 58.100 0.032 0.000 1.067 418 Y CB 1.783 40.246 38.460 0.005 0.000 1.199 418 Y HN 0.548 nan 8.280 nan 0.000 0.450 419 L N 5.064 126.386 121.223 0.165 0.000 2.410 419 L HA 0.240 4.580 4.340 -0.000 0.000 0.273 419 L C -0.579 176.406 176.870 0.192 0.000 1.152 419 L CA 0.048 54.996 54.840 0.179 0.000 0.855 419 L CB 0.216 42.406 42.059 0.218 0.000 1.129 419 L HN 0.458 nan 8.230 nan 0.000 0.463 420 I N 4.722 125.391 120.570 0.164 0.000 2.465 420 I HA 0.511 4.681 4.170 -0.000 0.000 0.291 420 I C -0.302 175.946 176.117 0.217 0.000 1.014 420 I CA -0.356 60.990 61.300 0.076 0.000 1.093 420 I CB 1.372 39.388 38.000 0.026 0.000 1.267 420 I HN 0.466 nan 8.210 nan 0.000 0.431 421 F N 3.690 123.755 119.950 0.192 0.000 2.779 421 F HA 0.714 5.241 4.527 -0.000 0.000 0.316 421 F C -0.994 174.999 175.800 0.322 0.000 1.164 421 F CA -1.023 57.096 58.000 0.200 0.000 0.924 421 F CB 1.045 40.114 39.000 0.115 0.000 1.348 421 F HN 0.421 nan 8.300 nan 0.000 0.467 422 D N -1.058 119.637 120.400 0.492 0.000 2.712 422 D HA 0.251 4.891 4.640 -0.000 0.000 0.252 422 D C -0.197 176.331 176.300 0.380 0.000 1.123 422 D CA -0.315 53.852 54.000 0.278 0.000 1.109 422 D CB 0.551 41.400 40.800 0.080 0.000 1.313 422 D HN 0.514 nan 8.370 nan 0.000 0.629 423 D N -0.675 119.854 120.400 0.215 0.000 2.224 423 D HA -0.111 4.528 4.640 -0.000 0.000 0.205 423 D C 1.996 178.364 176.300 0.112 0.000 0.965 423 D CA 1.356 55.477 54.000 0.201 0.000 0.852 423 D CB 0.026 40.906 40.800 0.132 0.000 0.947 423 D HN 0.454 nan 8.370 nan 0.000 0.494 424 S N 0.131 115.886 115.700 0.092 0.000 2.356 424 S HA -0.129 4.341 4.470 -0.000 0.000 0.223 424 S C 2.245 176.878 174.600 0.056 0.000 1.032 424 S CA 1.020 59.259 58.200 0.065 0.000 1.005 424 S CB -0.689 62.548 63.200 0.063 0.000 0.867 424 S HN 0.056 nan 8.310 nan 0.000 0.449 425 V N 2.688 122.655 119.914 0.089 0.000 2.295 425 V HA -0.156 3.963 4.120 -0.000 0.000 0.246 425 V C 2.962 179.008 176.094 -0.080 0.000 1.049 425 V CA 2.201 64.510 62.300 0.015 0.000 1.024 425 V CB -0.972 30.878 31.823 0.046 0.000 0.648 425 V HN 0.554 nan 8.190 nan 0.000 0.447 426 R N 0.444 120.929 120.500 -0.025 0.000 2.080 426 R HA -0.225 4.115 4.340 -0.000 0.000 0.236 426 R C 2.375 178.628 176.300 -0.079 0.000 1.137 426 R CA 2.035 58.068 56.100 -0.111 0.000 0.943 426 R CB -0.247 29.996 30.300 -0.095 0.000 0.846 426 R HN 0.451 nan 8.270 nan 0.000 0.431 427 K N 0.154 120.540 120.400 -0.024 0.000 2.209 427 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 427 K C 2.035 178.617 176.600 -0.031 0.000 1.048 427 K CA 1.501 57.776 56.287 -0.019 0.000 0.940 427 K CB -0.013 32.489 32.500 0.004 0.000 0.729 427 K HN 0.311 nan 8.250 nan 0.000 0.451 428 S N 0.319 115.997 115.700 -0.037 0.000 2.481 428 S HA -0.057 4.413 4.470 -0.000 0.000 0.231 428 S C 0.610 175.178 174.600 -0.055 0.000 0.996 428 S CA 0.221 58.399 58.200 -0.038 0.000 0.942 428 S CB 0.084 63.267 63.200 -0.030 0.000 0.768 428 S HN 0.143 nan 8.310 nan 0.000 0.520 429 L N 1.528 122.704 121.223 -0.079 0.000 2.485 429 L HA 0.448 4.788 4.340 -0.000 0.000 0.260 429 L C 0.855 177.670 176.870 -0.092 0.000 0.998 429 L CA -0.643 54.145 54.840 -0.086 0.000 0.883 429 L CB 0.913 42.907 42.059 -0.109 0.000 1.196 429 L HN 0.326 nan 8.230 nan 0.000 0.443 430 c N 3.131 121.686 118.600 -0.075 0.000 2.398 430 c HA -0.162 4.408 4.570 -0.000 0.000 0.279 430 c C 2.578 176.603 174.090 -0.109 0.000 1.250 430 c CA 1.463 57.745 56.329 -0.078 0.000 1.786 430 c CB -0.392 42.080 42.510 -0.064 0.000 2.018 430 c HN 0.979 nan 8.230 nan 0.000 0.494 431 K N 0.881 121.211 120.400 -0.118 0.000 2.280 431 K HA 0.014 4.334 4.320 -0.000 0.000 0.202 431 K C 1.680 178.094 176.600 -0.310 0.000 1.047 431 K CA 1.627 57.800 56.287 -0.190 0.000 0.942 431 K CB -0.662 31.762 32.500 -0.127 0.000 0.739 431 K HN 0.692 nan 8.250 nan 0.000 0.457 432 I N 0.898 121.362 120.570 -0.175 0.000 2.361 432 I HA -0.254 3.915 4.170 -0.000 0.000 0.251 432 I C 1.223 177.265 176.117 -0.125 0.000 1.133 432 I CA 1.208 62.447 61.300 -0.102 0.000 1.413 432 I CB -0.309 37.583 38.000 -0.180 0.000 1.073 432 I HN 0.204 nan 8.210 nan 0.000 0.424 433 D N 1.043 121.361 120.400 -0.137 0.000 2.263 433 D HA -0.147 4.493 4.640 -0.000 0.000 0.208 433 D C 2.053 178.287 176.300 -0.110 0.000 0.971 433 D CA 0.854 54.801 54.000 -0.089 0.000 0.867 433 D CB -0.123 40.642 40.800 -0.059 0.000 0.929 433 D HN 0.288 nan 8.370 nan 0.000 0.492 434 K N 0.354 120.606 120.400 -0.245 0.000 2.097 434 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 434 K C 2.084 178.539 176.600 -0.242 0.000 1.050 434 K CA 0.707 56.829 56.287 -0.274 0.000 0.938 434 K CB -0.656 31.605 32.500 -0.398 0.000 0.718 434 K HN 0.336 nan 8.250 nan 0.000 0.442 435 Y N 1.063 121.369 120.300 0.010 0.000 2.293 435 Y HA -0.017 4.533 4.550 -0.000 0.000 0.291 435 Y C 2.278 178.199 175.900 0.036 0.000 1.137 435 Y CA 0.323 58.440 58.100 0.028 0.000 1.202 435 Y CB -0.764 37.720 38.460 0.040 0.000 0.990 435 Y HN -0.076 nan 8.280 nan 0.000 0.537 436 I N -0.341 120.310 120.570 0.136 0.000 2.179 436 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 436 I C 2.679 178.805 176.117 0.014 0.000 1.088 436 I CA 1.518 62.878 61.300 0.099 0.000 1.357 436 I CB -0.879 37.174 38.000 0.088 0.000 1.051 436 I HN 0.278 nan 8.210 nan 0.000 0.409 437 G N 0.879 109.680 108.800 0.001 0.000 2.442 437 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 437 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 437 G C 1.615 176.482 174.900 -0.055 0.000 1.141 437 G CA 0.459 45.541 45.100 -0.030 0.000 0.763 437 G HN 0.252 nan 8.290 nan 0.000 0.554 438 L N 0.706 121.949 121.223 0.034 0.000 2.376 438 L HA 0.271 4.611 4.340 -0.000 0.000 0.219 438 L C 2.009 178.896 176.870 0.029 0.000 1.133 438 L CA 1.537 56.424 54.840 0.078 0.000 0.816 438 L CB -0.151 41.993 42.059 0.142 0.000 0.933 438 L HN 0.466 nan 8.230 nan 0.000 0.449 439 G N -1.378 107.418 108.800 -0.007 0.000 2.131 439 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.223 439 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.223 439 G C 0.668 175.586 174.900 0.031 0.000 0.990 439 G CA 0.485 45.575 45.100 -0.017 0.000 0.671 439 G HN 0.837 nan 8.290 nan 0.000 0.521 440 V N -3.463 116.496 119.914 0.075 0.000 3.376 440 V HA 0.805 4.925 4.120 -0.000 0.000 0.313 440 V C 0.895 177.054 176.094 0.109 0.000 1.393 440 V CA 0.860 63.206 62.300 0.075 0.000 1.125 440 V CB 0.635 32.496 31.823 0.064 0.000 1.037 440 V HN 1.716 nan 8.190 nan 0.000 0.440 441 A N 1.902 124.808 122.820 0.143 0.000 3.204 441 A HA 0.723 5.043 4.320 -0.000 0.000 0.327 441 A C -2.408 175.290 177.584 0.190 0.000 0.998 441 A CA -1.342 50.814 52.037 0.198 0.000 0.891 441 A CB -0.024 19.151 19.000 0.292 0.000 1.061 441 A HN 0.425 nan 8.150 nan 0.000 0.478 442 P HA 0.156 nan 4.420 nan 0.000 0.266 442 P C 0.043 177.333 177.300 -0.017 0.000 1.193 442 P CA 0.717 63.843 63.100 0.044 0.000 0.770 442 P CB 0.989 32.701 31.700 0.019 0.000 0.836 443 T N -0.224 114.274 114.554 -0.094 0.000 2.903 443 T HA 0.694 5.044 4.350 -0.000 0.000 0.299 443 T C -1.588 172.989 174.700 -0.204 0.000 1.093 443 T CA -0.393 61.531 62.100 -0.292 0.000 1.002 443 T CB 1.178 69.762 68.868 -0.474 0.000 1.127 443 T HN 0.583 nan 8.240 nan 0.000 0.488 444 A N 1.990 124.678 122.820 -0.219 0.000 2.610 444 A HA 0.612 4.931 4.320 -0.000 0.000 0.291 444 A C -0.115 177.436 177.584 -0.055 0.000 1.086 444 A CA -0.296 51.676 52.037 -0.108 0.000 0.677 444 A CB 1.163 20.122 19.000 -0.069 0.000 1.278 444 A HN 0.834 nan 8.150 nan 0.000 0.414 445 D N -0.059 120.331 120.400 -0.016 0.000 2.349 445 D HA 0.152 4.791 4.640 -0.000 0.000 0.224 445 D C 0.577 176.968 176.300 0.153 0.000 1.029 445 D CA 1.039 55.057 54.000 0.031 0.000 0.879 445 D CB 0.021 40.819 40.800 -0.002 0.000 0.906 445 D HN 0.768 nan 8.370 nan 0.000 0.528 446 S N -1.362 114.408 115.700 0.117 0.000 2.588 446 S HA 0.434 4.904 4.470 -0.000 0.000 0.275 446 S C 0.548 175.087 174.600 -0.102 0.000 1.130 446 S CA -0.939 57.292 58.200 0.051 0.000 0.855 446 S CB 1.135 64.332 63.200 -0.004 0.000 1.116 446 S HN -0.007 nan 8.310 nan 0.000 0.472 447 L N 1.742 122.774 121.223 -0.320 0.000 2.156 447 L HA 0.018 4.358 4.340 -0.000 0.000 0.208 447 L C 2.422 179.176 176.870 -0.194 0.000 1.095 447 L CA 0.647 55.283 54.840 -0.340 0.000 0.770 447 L CB -0.514 41.273 42.059 -0.453 0.000 0.914 447 L HN 0.673 nan 8.230 nan 0.000 0.439 448 V N 0.105 119.933 119.914 -0.144 0.000 2.343 448 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 448 V C 2.490 178.529 176.094 -0.091 0.000 1.051 448 V CA 1.837 64.076 62.300 -0.103 0.000 1.036 448 V CB -0.424 31.355 31.823 -0.074 0.000 0.654 448 V HN 0.426 nan 8.190 nan 0.000 0.451 449 K N -0.590 119.763 120.400 -0.079 0.000 2.057 449 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 449 K C 2.084 178.634 176.600 -0.084 0.000 1.050 449 K CA 1.288 57.535 56.287 -0.067 0.000 0.935 449 K CB -0.388 32.083 32.500 -0.048 0.000 0.715 449 K HN 0.241 nan 8.250 nan 0.000 0.439 450 L N 1.023 122.185 121.223 -0.101 0.000 2.042 450 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 450 L C 2.110 178.889 176.870 -0.151 0.000 1.076 450 L CA 2.007 56.775 54.840 -0.121 0.000 0.749 450 L CB -1.028 40.953 42.059 -0.131 0.000 0.893 450 L HN 0.223 nan 8.230 nan 0.000 0.432 451 G N -0.951 107.754 108.800 -0.159 0.000 2.421 451 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.216 451 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.216 451 G C 1.727 176.540 174.900 -0.144 0.000 1.171 451 G CA 0.913 45.907 45.100 -0.176 0.000 0.775 451 G HN 0.443 nan 8.290 nan 0.000 0.543 452 K N -0.297 120.039 120.400 -0.107 0.000 2.097 452 K HA 0.057 4.377 4.320 -0.000 0.000 0.206 452 K C 2.568 179.122 176.600 -0.077 0.000 1.049 452 K CA 1.057 57.295 56.287 -0.081 0.000 0.933 452 K CB -0.231 32.231 32.500 -0.063 0.000 0.717 452 K HN 0.312 nan 8.250 nan 0.000 0.442 453 M N 0.410 119.961 119.600 -0.081 0.000 2.117 453 M HA -0.137 4.342 4.480 -0.000 0.000 0.262 453 M C 1.312 177.570 176.300 -0.071 0.000 1.065 453 M CA 1.465 56.725 55.300 -0.066 0.000 1.114 453 M CB 0.109 32.670 32.600 -0.065 0.000 1.361 453 M HN 0.053 nan 8.290 nan 0.000 0.408 454 E N -0.673 119.455 120.200 -0.120 0.000 2.481 454 E HA 0.171 4.521 4.350 -0.000 0.000 0.198 454 E C 0.883 177.386 176.600 -0.161 0.000 1.027 454 E CA 0.490 56.803 56.400 -0.144 0.000 0.900 454 E CB 0.437 29.970 29.700 -0.278 0.000 0.993 454 E HN 0.569 nan 8.360 nan 0.000 0.482 455 G N 1.990 110.709 108.800 -0.136 0.000 2.225 455 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.264 455 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.264 455 G C 0.119 174.927 174.900 -0.153 0.000 1.060 455 G CA 0.245 45.283 45.100 -0.103 0.000 0.833 455 G HN 0.229 nan 8.290 nan 0.000 0.498 456 I N 0.152 120.586 120.570 -0.227 0.000 2.441 456 I HA 0.259 4.429 4.170 -0.000 0.000 0.295 456 I C 0.244 176.277 176.117 -0.140 0.000 0.994 456 I CA -1.056 60.111 61.300 -0.221 0.000 1.144 456 I CB 1.549 39.341 38.000 -0.347 0.000 1.314 456 I HN 0.040 nan 8.210 nan 0.000 0.445 457 D N 4.944 125.287 120.400 -0.095 0.000 2.479 457 D HA -0.044 4.595 4.640 -0.000 0.000 0.257 457 D C 1.152 177.403 176.300 -0.081 0.000 1.230 457 D CA 0.506 54.464 54.000 -0.071 0.000 0.912 457 D CB 1.310 42.083 40.800 -0.046 0.000 1.130 457 D HN 0.794 nan 8.370 nan 0.000 0.515 458 G N 4.384 113.134 108.800 -0.082 0.000 2.402 458 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.216 458 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.216 458 G C 1.415 176.266 174.900 -0.081 0.000 1.162 458 G CA 0.707 45.751 45.100 -0.093 0.000 0.777 458 G HN 0.548 nan 8.290 nan 0.000 0.539 459 K N 0.567 120.931 120.400 -0.060 0.000 2.057 459 K HA 0.125 4.445 4.320 -0.000 0.000 0.206 459 K C 2.737 179.312 176.600 -0.042 0.000 1.050 459 K CA 1.174 57.433 56.287 -0.048 0.000 0.935 459 K CB -0.292 32.188 32.500 -0.034 0.000 0.715 459 K HN 0.174 nan 8.250 nan 0.000 0.439 460 A N 1.495 124.294 122.820 -0.036 0.000 1.902 460 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 460 A C 2.043 179.611 177.584 -0.027 0.000 1.181 460 A CA 1.216 53.241 52.037 -0.020 0.000 0.623 460 A CB -0.641 18.352 19.000 -0.011 0.000 0.818 460 A HN 0.381 nan 8.150 nan 0.000 0.443 461 L N 0.017 121.207 121.223 -0.055 0.000 2.012 461 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 461 L C 2.474 179.289 176.870 -0.091 0.000 1.073 461 L CA 2.860 57.654 54.840 -0.077 0.000 0.748 461 L CB -1.265 40.721 42.059 -0.122 0.000 0.891 461 L HN 0.394 nan 8.230 nan 0.000 0.431 462 T N -0.471 114.021 114.554 -0.104 0.000 2.684 462 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 462 T C 1.695 176.362 174.700 -0.056 0.000 1.036 462 T CA 1.872 63.905 62.100 -0.111 0.000 1.148 462 T CB -0.240 68.569 68.868 -0.099 0.000 0.863 462 T HN 0.489 nan 8.240 nan 0.000 0.436 463 E N 0.305 120.487 120.200 -0.030 0.000 2.152 463 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 463 E C 2.429 179.043 176.600 0.024 0.000 0.983 463 E CA 1.056 57.456 56.400 -0.001 0.000 0.818 463 E CB -0.185 29.516 29.700 0.002 0.000 0.758 463 E HN 0.350 nan 8.360 nan 0.000 0.467 464 T N 0.732 115.301 114.554 0.025 0.000 2.746 464 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 464 T C 2.042 176.798 174.700 0.092 0.000 1.039 464 T CA 0.953 63.090 62.100 0.061 0.000 1.142 464 T CB -0.081 68.815 68.868 0.047 0.000 0.866 464 T HN -0.015 nan 8.240 nan 0.000 0.444 465 V N 1.392 121.336 119.914 0.051 0.000 2.453 465 V HA -0.077 4.043 4.120 -0.000 0.000 0.247 465 V C 2.801 178.973 176.094 0.129 0.000 1.048 465 V CA 1.437 63.795 62.300 0.097 0.000 1.049 465 V CB -1.075 30.754 31.823 0.010 0.000 0.672 465 V HN 0.498 nan 8.190 nan 0.000 0.457 466 A N 0.507 123.368 122.820 0.067 0.000 1.883 466 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 466 A C 2.352 179.977 177.584 0.067 0.000 1.186 466 A CA 2.362 54.435 52.037 0.060 0.000 0.624 466 A CB -0.559 18.459 19.000 0.030 0.000 0.822 466 A HN 0.521 nan 8.150 nan 0.000 0.444 467 R N -2.056 118.491 120.500 0.078 0.000 2.073 467 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 467 R C 2.085 178.441 176.300 0.094 0.000 1.134 467 R CA 1.956 58.101 56.100 0.074 0.000 0.952 467 R CB -0.675 29.675 30.300 0.083 0.000 0.850 467 R HN 0.559 nan 8.270 nan 0.000 0.433 468 Y N 1.665 121.991 120.300 0.043 0.000 2.128 468 Y HA -0.252 4.298 4.550 -0.000 0.000 0.284 468 Y C 1.726 177.653 175.900 0.047 0.000 1.154 468 Y CA 2.173 60.305 58.100 0.052 0.000 1.149 468 Y CB -0.356 38.140 38.460 0.060 0.000 0.976 468 Y HN 0.211 nan 8.280 nan 0.000 0.505 469 N N -0.515 118.195 118.700 0.016 0.000 2.166 469 N HA -0.189 4.551 4.740 -0.000 0.000 0.186 469 N C 2.160 177.612 175.510 -0.098 0.000 1.019 469 N CA 1.371 54.390 53.050 -0.051 0.000 0.856 469 N CB -0.732 37.795 38.487 0.067 0.000 0.993 469 N HN 0.348 nan 8.380 nan 0.000 0.426 470 S N 0.547 116.213 115.700 -0.058 0.000 2.370 470 S HA 0.024 4.494 4.470 -0.000 0.000 0.226 470 S C 1.918 176.460 174.600 -0.096 0.000 1.033 470 S CA 0.720 58.887 58.200 -0.055 0.000 1.011 470 S CB -0.156 63.031 63.200 -0.023 0.000 0.852 470 S HN 0.230 nan 8.310 nan 0.000 0.457 471 L N 0.770 121.903 121.223 -0.149 0.000 2.141 471 L HA -0.037 4.302 4.340 -0.000 0.000 0.209 471 L C 2.370 179.108 176.870 -0.220 0.000 1.094 471 L CA 0.682 55.421 54.840 -0.169 0.000 0.763 471 L CB -0.586 41.376 42.059 -0.161 0.000 0.908 471 L HN 0.209 nan 8.230 nan 0.000 0.437 472 V N -0.927 118.785 119.914 -0.336 0.000 2.343 472 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 472 V C 2.712 178.730 176.094 -0.126 0.000 1.051 472 V CA 2.073 64.217 62.300 -0.260 0.000 1.036 472 V CB -0.404 31.251 31.823 -0.279 0.000 0.654 472 V HN 0.464 nan 8.190 nan 0.000 0.451 473 S N 0.719 116.358 115.700 -0.101 0.000 2.356 473 S HA -0.183 4.286 4.470 -0.000 0.000 0.223 473 S C 2.199 176.770 174.600 -0.048 0.000 1.032 473 S CA 2.051 60.218 58.200 -0.056 0.000 1.005 473 S CB -0.368 62.808 63.200 -0.040 0.000 0.867 473 S HN 0.803 nan 8.310 nan 0.000 0.449 474 S N -0.286 115.380 115.700 -0.056 0.000 2.489 474 S HA 0.288 4.758 4.470 -0.000 0.000 0.228 474 S C 1.607 176.182 174.600 -0.042 0.000 0.995 474 S CA 0.957 59.132 58.200 -0.042 0.000 0.934 474 S CB -0.512 62.664 63.200 -0.040 0.000 0.771 474 S HN 1.365 nan 8.310 nan 0.000 0.522 475 G N -0.198 108.569 108.800 -0.055 0.000 2.136 475 G HA2 0.090 4.050 3.960 -0.000 0.000 0.242 475 G HA3 0.090 4.050 3.960 -0.000 0.000 0.242 475 G C -0.004 174.874 174.900 -0.038 0.000 0.989 475 G CA 0.282 45.355 45.100 -0.044 0.000 0.682 475 G HN 1.273 nan 8.290 nan 0.000 0.522 476 K N 0.029 120.402 120.400 -0.045 0.000 2.581 476 K HA 0.654 4.974 4.320 -0.000 0.000 0.249 476 K C -0.820 175.761 176.600 -0.032 0.000 0.966 476 K CA -0.046 56.223 56.287 -0.030 0.000 0.811 476 K CB 1.460 33.946 32.500 -0.024 0.000 1.223 476 K HN 0.474 nan 8.250 nan 0.000 0.438 477 D N 2.553 122.949 120.400 -0.007 0.000 2.453 477 D HA 0.082 4.722 4.640 -0.000 0.000 0.223 477 D C 1.272 177.572 176.300 0.001 0.000 1.183 477 D CA 0.504 54.515 54.000 0.019 0.000 0.933 477 D CB 0.953 41.809 40.800 0.094 0.000 1.038 477 D HN 0.562 nan 8.370 nan 0.000 0.513 478 T N -0.077 114.460 114.554 -0.029 0.000 3.118 478 T HA -0.046 4.304 4.350 -0.000 0.000 0.260 478 T C 1.001 175.627 174.700 -0.124 0.000 1.139 478 T CA 0.333 62.397 62.100 -0.059 0.000 1.085 478 T CB 0.238 69.075 68.868 -0.053 0.000 0.934 478 T HN 0.117 nan 8.240 nan 0.000 0.518 479 D N 0.747 121.054 120.400 -0.156 0.000 2.202 479 D HA 0.159 4.799 4.640 -0.000 0.000 0.214 479 D C 0.756 176.572 176.300 -0.807 0.000 0.967 479 D CA 0.831 54.574 54.000 -0.429 0.000 0.871 479 D CB -0.050 40.573 40.800 -0.294 0.000 1.020 479 D HN 0.506 nan 8.370 nan 0.000 0.474 480 F N 0.001 119.968 119.950 0.028 0.000 2.746 480 F HA 0.111 4.638 4.527 -0.000 0.000 0.320 480 F C 0.438 176.243 175.800 0.009 0.000 1.097 480 F CA -0.097 57.910 58.000 0.012 0.000 1.195 480 F CB 0.365 39.358 39.000 -0.012 0.000 1.056 480 F HN -0.317 nan 8.300 nan 0.000 0.562 481 E N 0.122 120.380 120.200 0.096 0.000 2.791 481 E HA -0.308 4.042 4.350 -0.000 0.000 0.271 481 E C 0.624 177.273 176.600 0.081 0.000 1.044 481 E CA 0.622 57.061 56.400 0.065 0.000 0.814 481 E CB -2.303 27.422 29.700 0.042 0.000 1.400 481 E HN 0.583 nan 8.360 nan 0.000 0.423 482 R N 1.226 121.797 120.500 0.117 0.000 2.480 482 R HA 0.049 4.388 4.340 -0.000 0.000 0.303 482 R C -1.127 175.212 176.300 0.065 0.000 0.985 482 R CA -0.481 55.676 56.100 0.095 0.000 1.051 482 R CB 0.633 31.015 30.300 0.136 0.000 0.935 482 R HN 0.102 nan 8.270 nan 0.000 0.410 483 P HA -0.023 nan 4.420 nan 0.000 0.245 483 P C -0.792 176.522 177.300 0.024 0.000 1.206 483 P CA 0.616 63.732 63.100 0.027 0.000 0.781 483 P CB 0.233 31.944 31.700 0.017 0.000 0.994 484 N N 0.677 119.398 118.700 0.036 0.000 2.454 484 N HA 0.233 4.973 4.740 -0.000 0.000 0.291 484 N C -1.466 174.078 175.510 0.056 0.000 1.079 484 N CA -0.399 52.670 53.050 0.032 0.000 0.893 484 N CB 1.482 39.984 38.487 0.024 0.000 1.512 484 N HN -0.147 nan 8.380 nan 0.000 0.497 485 L N 5.627 126.876 121.223 0.044 0.000 2.457 485 L HA 0.422 4.762 4.340 -0.000 0.000 0.252 485 L C -1.386 175.509 176.870 0.043 0.000 1.132 485 L CA -1.159 53.715 54.840 0.057 0.000 0.938 485 L CB 1.641 43.684 42.059 -0.026 0.000 1.246 485 L HN 0.427 nan 8.230 nan 0.000 0.476 486 P HA 0.046 nan 4.420 nan 0.000 0.230 486 P C 0.160 177.491 177.300 0.052 0.000 1.168 486 P CA 0.520 63.648 63.100 0.046 0.000 0.793 486 P CB 0.660 32.385 31.700 0.042 0.000 0.851 487 R N -0.621 119.930 120.500 0.085 0.000 2.584 487 R HA 0.633 4.973 4.340 -0.000 0.000 0.276 487 R C -0.954 175.427 176.300 0.136 0.000 1.046 487 R CA -0.719 55.438 56.100 0.094 0.000 0.906 487 R CB 2.358 32.718 30.300 0.100 0.000 1.215 487 R HN -0.071 nan 8.270 nan 0.000 0.449 488 A N 3.356 126.238 122.820 0.103 0.000 2.371 488 A HA 0.408 4.728 4.320 -0.000 0.000 0.257 488 A C 0.058 177.754 177.584 0.185 0.000 1.089 488 A CA -0.398 51.718 52.037 0.131 0.000 0.794 488 A CB 0.269 19.314 19.000 0.076 0.000 1.029 488 A HN 0.642 nan 8.150 nan 0.000 0.488 489 L N 2.957 124.334 121.223 0.256 0.000 2.389 489 L HA 0.294 4.634 4.340 -0.000 0.000 0.265 489 L C 0.775 177.822 176.870 0.295 0.000 1.167 489 L CA 0.082 55.091 54.840 0.281 0.000 1.045 489 L CB -0.766 41.490 42.059 0.329 0.000 1.351 489 L HN 1.019 nan 8.230 nan 0.000 0.419 490 N N 0.391 119.201 118.700 0.184 0.000 2.073 490 N HA 0.029 4.769 4.740 -0.000 0.000 0.227 490 N C -0.191 175.346 175.510 0.044 0.000 1.367 490 N CA -0.444 52.697 53.050 0.151 0.000 0.775 490 N CB 0.796 39.363 38.487 0.133 0.000 1.234 490 N HN 0.448 nan 8.380 nan 0.000 0.512 491 E N 1.319 121.515 120.200 -0.007 0.000 2.133 491 E HA 0.449 4.799 4.350 -0.000 0.000 0.274 491 E C 0.739 177.267 176.600 -0.121 0.000 0.930 491 E CA 0.159 56.539 56.400 -0.034 0.000 0.770 491 E CB 1.300 31.005 29.700 0.009 0.000 1.104 491 E HN 0.358 nan 8.360 nan 0.000 0.403 492 G N 4.564 113.287 108.800 -0.128 0.000 2.550 492 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.277 492 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.277 492 G C -0.118 174.573 174.900 -0.348 0.000 1.190 492 G CA -0.008 45.000 45.100 -0.153 0.000 0.971 492 G HN 0.643 nan 8.290 nan 0.000 0.559 493 N N -0.218 118.293 118.700 -0.315 0.000 2.413 493 N HA 0.644 5.384 4.740 -0.000 0.000 0.266 493 N C -0.619 174.465 175.510 -0.711 0.000 1.238 493 N CA -0.038 52.729 53.050 -0.471 0.000 0.972 493 N CB 0.406 38.678 38.487 -0.359 0.000 1.210 493 N HN 0.469 nan 8.380 nan 0.000 0.547 494 Y N -0.419 119.668 120.300 -0.355 0.000 2.487 494 Y HA 0.463 5.013 4.550 -0.000 0.000 0.337 494 Y C -0.574 174.924 175.900 -0.670 0.000 1.076 494 Y CA -0.588 57.318 58.100 -0.324 0.000 1.115 494 Y CB 1.068 39.416 38.460 -0.188 0.000 1.235 494 Y HN 0.345 nan 8.280 nan 0.000 0.468 495 Y N 0.191 120.316 120.300 -0.292 0.000 2.499 495 Y HA 0.782 5.331 4.550 -0.000 0.000 0.347 495 Y C -0.380 175.215 175.900 -0.507 0.000 0.987 495 Y CA -1.452 56.350 58.100 -0.497 0.000 1.044 495 Y CB 2.030 39.927 38.460 -0.937 0.000 1.245 495 Y HN 0.641 nan 8.280 nan 0.000 0.461 496 A N 2.914 125.661 122.820 -0.122 0.000 2.371 496 A HA 0.881 5.201 4.320 -0.000 0.000 0.311 496 A C -1.354 176.294 177.584 0.107 0.000 1.068 496 A CA -0.662 51.372 52.037 -0.005 0.000 0.744 496 A CB 0.738 19.739 19.000 0.002 0.000 1.239 496 A HN 0.712 nan 8.150 nan 0.000 0.435 497 I N 1.639 122.312 120.570 0.171 0.000 2.439 497 I HA 0.253 4.422 4.170 -0.000 0.000 0.285 497 I C 0.106 176.242 176.117 0.032 0.000 1.021 497 I CA -0.283 61.088 61.300 0.119 0.000 1.091 497 I CB 1.910 39.960 38.000 0.083 0.000 1.242 497 I HN 0.810 nan 8.210 nan 0.000 0.439 498 E N 6.420 126.571 120.200 -0.082 0.000 2.366 498 E HA 0.323 4.673 4.350 -0.000 0.000 0.266 498 E C -0.971 175.441 176.600 -0.313 0.000 1.015 498 E CA -0.266 55.836 56.400 -0.497 0.000 0.906 498 E CB 0.928 30.344 29.700 -0.474 0.000 0.979 498 E HN 0.476 nan 8.360 nan 0.000 0.443 499 V N 1.098 120.816 119.914 -0.327 0.000 2.962 499 V HA 0.797 4.917 4.120 -0.000 0.000 0.313 499 V C -0.351 175.632 176.094 -0.184 0.000 1.099 499 V CA -0.712 61.469 62.300 -0.198 0.000 0.971 499 V CB 1.966 33.715 31.823 -0.124 0.000 1.028 499 V HN 0.620 nan 8.190 nan 0.000 0.430 500 T N 2.793 117.258 114.554 -0.148 0.000 2.889 500 T HA 0.652 5.002 4.350 -0.000 0.000 0.315 500 T C -3.143 171.497 174.700 -0.099 0.000 1.291 500 T CA -1.282 60.732 62.100 -0.144 0.000 1.028 500 T CB 2.445 71.189 68.868 -0.206 0.000 1.235 500 T HN 0.727 nan 8.240 nan 0.000 0.491 501 P HA 0.453 nan 4.420 nan 0.000 0.269 501 P C -0.700 176.636 177.300 0.060 0.000 1.209 501 P CA 0.050 63.181 63.100 0.051 0.000 0.776 501 P CB 0.592 32.399 31.700 0.178 0.000 0.876 502 G N 0.994 109.886 108.800 0.154 0.000 2.612 502 G HA2 0.493 4.453 3.960 -0.000 0.000 0.298 502 G HA3 0.493 4.453 3.960 -0.000 0.000 0.298 502 G C -1.083 173.965 174.900 0.247 0.000 1.336 502 G CA -0.630 44.585 45.100 0.192 0.000 0.953 502 G HN 0.309 nan 8.290 nan 0.000 0.482 503 V N 0.842 120.897 119.914 0.235 0.000 2.572 503 V HA 0.227 4.347 4.120 -0.000 0.000 0.291 503 V C 0.843 177.042 176.094 0.175 0.000 1.039 503 V CA 0.518 62.909 62.300 0.152 0.000 1.055 503 V CB 1.076 32.941 31.823 0.070 0.000 0.969 503 V HN 1.013 nan 8.190 nan 0.000 0.482 504 H N 2.504 121.598 119.070 0.040 0.000 2.602 504 H HA 0.307 4.863 4.556 -0.000 0.000 0.222 504 H C 0.087 175.456 175.328 0.068 0.000 0.886 504 H CA 0.625 56.714 56.048 0.068 0.000 1.008 504 H CB 0.601 30.449 29.762 0.144 0.000 1.380 504 H HN 0.777 nan 8.280 nan 0.000 0.417 505 H N -0.171 118.807 119.070 -0.153 0.000 3.029 505 H HA 0.434 4.990 4.556 -0.000 0.000 0.358 505 H C -1.287 173.904 175.328 -0.229 0.000 1.129 505 H CA -0.202 55.691 56.048 -0.258 0.000 1.230 505 H CB 1.376 30.998 29.762 -0.235 0.000 1.827 505 H HN 0.239 nan 8.280 nan 0.000 0.530 506 T N 3.389 117.561 114.554 -0.638 0.000 2.781 506 T HA 0.205 4.555 4.350 -0.000 0.000 0.305 506 T C 0.960 175.507 174.700 -0.255 0.000 1.001 506 T CA -0.837 60.958 62.100 -0.508 0.000 0.950 506 T CB 0.766 69.028 68.868 -1.011 0.000 0.955 506 T HN 0.537 nan 8.240 nan 0.000 0.471 507 M N 2.751 122.381 119.600 0.050 0.000 2.394 507 M HA 0.214 4.694 4.480 -0.000 0.000 0.264 507 M C 1.650 178.047 176.300 0.161 0.000 1.073 507 M CA 0.632 56.053 55.300 0.202 0.000 1.111 507 M CB -0.382 32.362 32.600 0.240 0.000 1.401 507 M HN 0.856 nan 8.290 nan 0.000 0.448 508 G N -1.008 107.888 108.800 0.159 0.000 2.588 508 G HA2 0.564 4.524 3.960 -0.000 0.000 0.281 508 G HA3 0.564 4.524 3.960 -0.000 0.000 0.281 508 G C 0.131 175.113 174.900 0.136 0.000 1.236 508 G CA -0.065 45.131 45.100 0.160 0.000 0.969 508 G HN 0.541 nan 8.290 nan 0.000 0.504 509 G N -2.394 106.464 108.800 0.096 0.000 2.356 509 G HA2 0.378 4.338 3.960 -0.000 0.000 0.266 509 G HA3 0.378 4.338 3.960 -0.000 0.000 0.266 509 G C -0.899 174.010 174.900 0.015 0.000 1.312 509 G CA 0.050 45.189 45.100 0.064 0.000 0.922 509 G HN 1.386 nan 8.290 nan 0.000 0.480 510 V N 1.604 121.516 119.914 -0.003 0.000 2.715 510 V HA 0.536 4.656 4.120 -0.000 0.000 0.299 510 V C 1.015 177.090 176.094 -0.032 0.000 1.054 510 V CA 0.082 62.370 62.300 -0.021 0.000 1.077 510 V CB 1.109 32.918 31.823 -0.023 0.000 0.972 510 V HN 0.814 nan 8.190 nan 0.000 0.484 511 M N 8.114 127.695 119.600 -0.032 0.000 2.184 511 M HA 0.428 4.908 4.480 -0.000 0.000 0.351 511 M C -0.435 175.839 176.300 -0.044 0.000 1.395 511 M CA 0.089 55.368 55.300 -0.036 0.000 1.117 511 M CB 0.159 32.742 32.600 -0.028 0.000 1.708 511 M HN 0.685 nan 8.290 nan 0.000 0.468 512 I N 1.545 122.086 120.570 -0.049 0.000 2.846 512 I HA 0.691 4.861 4.170 -0.000 0.000 0.307 512 I C -0.753 175.358 176.117 -0.010 0.000 1.053 512 I CA -1.099 60.180 61.300 -0.034 0.000 1.050 512 I CB 1.765 39.745 38.000 -0.032 0.000 1.239 512 I HN 0.576 nan 8.210 nan 0.000 0.439 513 D N 0.811 121.220 120.400 0.015 0.000 2.511 513 D HA 0.194 4.834 4.640 -0.000 0.000 0.276 513 D C 1.060 177.424 176.300 0.105 0.000 1.220 513 D CA -0.016 54.009 54.000 0.043 0.000 1.077 513 D CB 0.229 41.045 40.800 0.027 0.000 1.126 513 D HN 0.755 nan 8.370 nan 0.000 0.583 514 T N -3.636 110.981 114.554 0.105 0.000 3.163 514 T HA 0.012 4.362 4.350 -0.000 0.000 0.260 514 T C 1.003 175.775 174.700 0.119 0.000 1.156 514 T CA 0.476 62.656 62.100 0.133 0.000 1.072 514 T CB -0.326 68.588 68.868 0.077 0.000 0.937 514 T HN 0.365 nan 8.240 nan 0.000 0.528 515 K N 0.738 121.214 120.400 0.126 0.000 2.397 515 K HA 0.611 4.930 4.320 -0.000 0.000 0.202 515 K C 1.024 177.764 176.600 0.233 0.000 1.022 515 K CA 0.241 56.616 56.287 0.148 0.000 1.141 515 K CB 0.291 32.874 32.500 0.139 0.000 0.857 515 K HN 0.314 nan 8.250 nan 0.000 0.514 516 A N 1.399 124.367 122.820 0.246 0.000 2.847 516 A HA -0.235 4.085 4.320 -0.000 0.000 0.263 516 A C -0.333 177.375 177.584 0.207 0.000 1.391 516 A CA 1.058 53.262 52.037 0.279 0.000 0.866 516 A CB -1.900 17.311 19.000 0.352 0.000 1.057 516 A HN 0.501 nan 8.150 nan 0.000 0.673 517 E N -0.154 120.069 120.200 0.038 0.000 2.289 517 E HA 0.428 4.778 4.350 -0.000 0.000 0.278 517 E C 0.070 176.568 176.600 -0.169 0.000 1.032 517 E CA -0.551 55.698 56.400 -0.251 0.000 0.854 517 E CB 1.463 31.020 29.700 -0.238 0.000 1.046 517 E HN 0.287 nan 8.360 nan 0.000 0.409 518 V N 4.770 124.551 119.914 -0.222 0.000 2.614 518 V HA 0.111 4.230 4.120 -0.000 0.000 0.291 518 V C 0.273 176.294 176.094 -0.121 0.000 1.049 518 V CA 0.342 62.563 62.300 -0.133 0.000 1.038 518 V CB 0.592 32.343 31.823 -0.120 0.000 0.980 518 V HN 0.655 nan 8.190 nan 0.000 0.481 519 M N 4.487 124.039 119.600 -0.079 0.000 2.598 519 M HA 0.450 4.930 4.480 -0.000 0.000 0.317 519 M C -0.013 176.256 176.300 -0.051 0.000 1.179 519 M CA -0.752 54.510 55.300 -0.063 0.000 0.936 519 M CB 1.921 34.493 32.600 -0.046 0.000 1.713 519 M HN 0.814 nan 8.290 nan 0.000 0.460 520 N N 1.253 119.926 118.700 -0.045 0.000 2.366 520 N HA 0.348 5.088 4.740 -0.000 0.000 0.277 520 N C 0.563 176.056 175.510 -0.029 0.000 1.275 520 N CA -0.198 52.830 53.050 -0.037 0.000 0.964 520 N CB 0.187 38.653 38.487 -0.035 0.000 1.167 520 N HN 0.720 nan 8.380 nan 0.000 0.568 521 A N -0.465 122.339 122.820 -0.026 0.000 2.070 521 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 521 A C 1.588 179.162 177.584 -0.017 0.000 1.159 521 A CA 1.153 53.177 52.037 -0.022 0.000 0.656 521 A CB -0.649 18.338 19.000 -0.022 0.000 0.800 521 A HN 0.731 nan 8.150 nan 0.000 0.453 522 K N -0.783 119.606 120.400 -0.018 0.000 2.505 522 K HA 0.058 4.377 4.320 -0.000 0.000 0.192 522 K C 0.015 176.607 176.600 -0.013 0.000 1.025 522 K CA 0.356 56.634 56.287 -0.014 0.000 1.086 522 K CB 0.131 32.623 32.500 -0.014 0.000 0.840 522 K HN 0.176 nan 8.250 nan 0.000 0.514 523 K N 0.444 120.835 120.400 -0.016 0.000 3.160 523 K HA -0.187 4.133 4.320 -0.000 0.000 0.280 523 K C -0.535 176.054 176.600 -0.018 0.000 1.154 523 K CA 1.077 57.354 56.287 -0.016 0.000 0.822 523 K CB -2.372 30.123 32.500 -0.009 0.000 1.239 523 K HN 0.547 nan 8.250 nan 0.000 0.489 524 Q N -0.386 119.401 119.800 -0.023 0.000 2.256 524 Q HA 0.491 4.830 4.340 -0.000 0.000 0.254 524 Q C 0.375 176.351 176.000 -0.040 0.000 0.916 524 Q CA -0.634 55.154 55.803 -0.025 0.000 0.932 524 Q CB 1.800 30.525 28.738 -0.021 0.000 1.207 524 Q HN 0.204 nan 8.270 nan 0.000 0.426 525 V N 4.054 123.941 119.914 -0.045 0.000 2.655 525 V HA -0.006 4.114 4.120 -0.000 0.000 0.300 525 V C 0.221 176.263 176.094 -0.088 0.000 1.044 525 V CA 0.376 62.628 62.300 -0.079 0.000 1.095 525 V CB 0.335 32.110 31.823 -0.080 0.000 0.952 525 V HN 0.621 nan 8.190 nan 0.000 0.485 526 I N 7.670 128.163 120.570 -0.128 0.000 2.291 526 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 526 I C -2.203 173.806 176.117 -0.180 0.000 1.050 526 I CA -1.755 59.473 61.300 -0.120 0.000 1.245 526 I CB 1.205 39.139 38.000 -0.111 0.000 1.405 526 I HN 0.469 nan 8.210 nan 0.000 0.478 527 P HA 0.123 nan 4.420 nan 0.000 0.267 527 P C 0.855 177.998 177.300 -0.262 0.000 1.209 527 P CA 0.453 63.468 63.100 -0.142 0.000 0.763 527 P CB 0.783 32.545 31.700 0.102 0.000 0.816 528 G N 1.930 110.280 108.800 -0.751 0.000 2.194 528 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.236 528 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.236 528 G C -0.417 174.315 174.900 -0.280 0.000 0.987 528 G CA -0.274 44.472 45.100 -0.590 0.000 0.635 528 G HN 0.570 nan 8.290 nan 0.000 0.520 529 L N 1.052 122.006 121.223 -0.448 0.000 2.313 529 L HA 0.871 5.210 4.340 -0.000 0.000 0.283 529 L C -0.780 175.802 176.870 -0.480 0.000 1.013 529 L CA -1.739 52.942 54.840 -0.266 0.000 0.816 529 L CB 0.907 42.866 42.059 -0.166 0.000 1.236 529 L HN 0.130 nan 8.230 nan 0.000 0.419 530 Y N 2.522 122.784 120.300 -0.063 0.000 2.536 530 Y HA 0.810 5.359 4.550 -0.000 0.000 0.347 530 Y C 0.519 176.411 175.900 -0.013 0.000 1.000 530 Y CA -0.704 57.374 58.100 -0.036 0.000 1.051 530 Y CB 2.554 40.998 38.460 -0.026 0.000 1.259 530 Y HN 0.653 nan 8.280 nan 0.000 0.468 531 G N 0.317 109.207 108.800 0.149 0.000 2.617 531 G HA2 0.749 4.709 3.960 -0.000 0.000 0.306 531 G HA3 0.749 4.709 3.960 -0.000 0.000 0.306 531 G C -1.860 173.097 174.900 0.096 0.000 1.360 531 G CA -0.831 44.320 45.100 0.085 0.000 0.983 531 G HN 0.806 nan 8.290 nan 0.000 0.496 532 A N 0.614 123.484 122.820 0.084 0.000 2.488 532 A HA 1.057 5.377 4.320 -0.000 0.000 0.298 532 A C 0.389 178.021 177.584 0.080 0.000 1.044 532 A CA 0.422 52.523 52.037 0.107 0.000 0.693 532 A CB 1.373 20.474 19.000 0.168 0.000 1.272 532 A HN 2.693 nan 8.150 nan 0.000 0.402 533 G N 0.817 109.655 108.800 0.064 0.000 2.451 533 G HA2 -0.106 3.853 3.960 -0.000 0.000 0.208 533 G HA3 -0.106 3.853 3.960 -0.000 0.000 0.208 533 G C 0.664 175.599 174.900 0.058 0.000 1.248 533 G CA 0.550 45.706 45.100 0.094 0.000 0.989 533 G HN 1.236 nan 8.290 nan 0.000 0.559 534 E N -0.653 119.585 120.200 0.064 0.000 2.338 534 E HA 0.031 4.380 4.350 -0.000 0.000 0.197 534 E C 2.456 179.033 176.600 -0.038 0.000 1.007 534 E CA 1.388 57.782 56.400 -0.010 0.000 0.849 534 E CB -0.068 29.551 29.700 -0.134 0.000 0.774 534 E HN 0.668 nan 8.360 nan 0.000 0.506 535 V N 1.199 121.112 119.914 -0.001 0.000 2.720 535 V HA -0.132 3.988 4.120 -0.000 0.000 0.256 535 V C 1.170 177.268 176.094 0.006 0.000 1.082 535 V CA 1.678 63.987 62.300 0.015 0.000 1.101 535 V CB -0.504 31.332 31.823 0.022 0.000 0.693 535 V HN 0.476 nan 8.190 nan 0.000 0.479 536 T N -1.522 113.019 114.554 -0.022 0.000 2.899 536 T HA 0.629 4.979 4.350 -0.000 0.000 0.284 536 T C 0.132 174.811 174.700 -0.035 0.000 1.004 536 T CA -0.005 62.061 62.100 -0.056 0.000 1.043 536 T CB 1.548 70.325 68.868 -0.151 0.000 1.013 536 T HN 0.428 nan 8.240 nan 0.000 0.518 537 G N -1.729 107.048 108.800 -0.038 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 0.697 175.557 174.900 -0.065 0.000 1.200 537 G CA -0.484 44.609 45.100 -0.012 0.000 0.963 537 G HN 1.802 nan 8.290 nan 0.000 0.483 538 G N -1.251 107.517 108.800 -0.054 0.000 2.238 538 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 538 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 538 G C 1.155 175.958 174.900 -0.162 0.000 0.996 538 G CA 0.704 45.754 45.100 -0.084 0.000 0.632 538 G HN 1.142 nan 8.290 nan 0.000 0.503 539 V N 0.035 119.783 119.914 -0.277 0.000 2.446 539 V HA 0.080 4.200 4.120 -0.000 0.000 0.244 539 V C 1.951 177.703 176.094 -0.570 0.000 1.039 539 V CA 2.507 64.516 62.300 -0.486 0.000 1.045 539 V CB -0.363 31.003 31.823 -0.762 0.000 0.681 539 V HN 0.582 nan 8.190 nan 0.000 0.459 540 H N -0.890 118.149 119.070 -0.051 0.000 2.705 540 H HA 0.487 5.043 4.556 -0.000 0.000 0.269 540 H C 1.497 176.765 175.328 -0.100 0.000 0.998 540 H CA 0.415 56.427 56.048 -0.059 0.000 1.193 540 H CB 0.539 30.288 29.762 -0.021 0.000 1.485 540 H HN 0.471 nan 8.280 nan 0.000 0.521 541 G N 1.337 110.101 108.800 -0.061 0.000 2.596 541 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.295 541 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.295 541 G C 1.280 175.980 174.900 -0.333 0.000 1.240 541 G CA 0.496 45.475 45.100 -0.202 0.000 0.985 541 G HN 0.542 nan 8.290 nan 0.000 0.555 542 A N 0.014 122.521 122.820 -0.520 0.000 2.208 542 A HA 0.492 4.811 4.320 -0.000 0.000 0.209 542 A C 0.934 178.422 177.584 -0.160 0.000 1.161 542 A CA 1.853 53.519 52.037 -0.619 0.000 0.782 542 A CB -0.301 18.331 19.000 -0.614 0.000 0.816 542 A HN 1.858 nan 8.150 nan 0.000 0.477 543 N N -1.126 117.513 118.700 -0.101 0.000 2.777 543 N HA 0.187 4.927 4.740 -0.000 0.000 0.260 543 N C -1.022 174.467 175.510 -0.036 0.000 1.113 543 N CA -0.433 52.592 53.050 -0.041 0.000 0.996 543 N CB 0.881 39.340 38.487 -0.047 0.000 1.584 543 N HN 0.228 nan 8.380 nan 0.000 0.573 544 R N 3.760 124.230 120.500 -0.050 0.000 2.441 544 R HA 0.420 4.760 4.340 -0.000 0.000 0.284 544 R C -0.408 175.817 176.300 -0.126 0.000 1.070 544 R CA -0.426 55.599 56.100 -0.124 0.000 1.047 544 R CB 0.554 30.610 30.300 -0.408 0.000 1.016 544 R HN 0.554 nan 8.270 nan 0.000 0.477 545 L N 3.219 124.389 121.223 -0.087 0.000 2.380 545 L HA 0.226 4.566 4.340 -0.000 0.000 0.273 545 L C 1.105 177.917 176.870 -0.096 0.000 1.138 545 L CA -0.314 54.483 54.840 -0.072 0.000 0.832 545 L CB 0.958 43.001 42.059 -0.027 0.000 1.124 545 L HN 0.832 nan 8.230 nan 0.000 0.454 546 G N 1.088 109.839 108.800 -0.081 0.000 2.265 546 G HA2 0.324 4.284 3.960 -0.000 0.000 0.240 546 G HA3 0.324 4.284 3.960 -0.000 0.000 0.240 546 G C 0.965 175.857 174.900 -0.014 0.000 1.270 546 G CA 0.440 45.508 45.100 -0.053 0.000 0.901 546 G HN 1.069 nan 8.290 nan 0.000 0.507 547 G N 2.191 110.995 108.800 0.007 0.000 2.241 547 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.244 547 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.244 547 G C 1.185 176.112 174.900 0.045 0.000 0.998 547 G CA 0.608 45.735 45.100 0.045 0.000 0.621 547 G HN 0.679 nan 8.290 nan 0.000 0.519 548 N N 0.658 119.354 118.700 -0.006 0.000 2.422 548 N HA 0.381 5.121 4.740 -0.000 0.000 0.181 548 N C 2.300 177.836 175.510 0.044 0.000 1.080 548 N CA 1.437 54.516 53.050 0.049 0.000 0.893 548 N CB -0.178 38.355 38.487 0.075 0.000 0.973 548 N HN 0.683 nan 8.380 nan 0.000 0.456 549 A N 0.671 123.429 122.820 -0.104 0.000 1.898 549 A HA 0.010 4.330 4.320 -0.000 0.000 0.214 549 A C 1.900 179.544 177.584 0.100 0.000 1.183 549 A CA 0.667 52.671 52.037 -0.055 0.000 0.622 549 A CB -0.248 18.660 19.000 -0.153 0.000 0.824 549 A HN 0.088 nan 8.150 nan 0.000 0.444 550 I N -0.058 120.567 120.570 0.092 0.000 2.315 550 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 550 I C 2.674 178.881 176.117 0.150 0.000 1.117 550 I CA 1.703 63.079 61.300 0.126 0.000 1.404 550 I CB -1.387 36.682 38.000 0.116 0.000 1.071 550 I HN 0.362 nan 8.210 nan 0.000 0.419 551 S N 0.704 116.492 115.700 0.146 0.000 2.359 551 S HA -0.258 4.212 4.470 -0.000 0.000 0.224 551 S C 1.919 176.643 174.600 0.206 0.000 1.035 551 S CA 2.084 60.378 58.200 0.158 0.000 1.018 551 S CB -0.283 63.006 63.200 0.148 0.000 0.876 551 S HN 0.514 nan 8.310 nan 0.000 0.448 552 D N 1.592 122.155 120.400 0.272 0.000 2.106 552 D HA -0.161 4.478 4.640 -0.000 0.000 0.191 552 D C 2.000 178.520 176.300 0.367 0.000 0.997 552 D CA 2.038 56.272 54.000 0.390 0.000 0.834 552 D CB -0.675 40.373 40.800 0.413 0.000 0.956 552 D HN 0.670 nan 8.370 nan 0.000 0.448 553 I N -1.991 118.739 120.570 0.266 0.000 2.394 553 I HA -0.164 4.006 4.170 -0.000 0.000 0.251 553 I C 1.868 178.124 176.117 0.231 0.000 1.136 553 I CA 0.715 62.157 61.300 0.237 0.000 1.425 553 I CB -0.301 37.815 38.000 0.193 0.000 1.079 553 I HN -0.063 nan 8.210 nan 0.000 0.425 554 I N 1.798 122.499 120.570 0.218 0.000 2.277 554 I HA -0.148 4.022 4.170 -0.000 0.000 0.243 554 I C 2.664 178.854 176.117 0.122 0.000 1.094 554 I CA 1.414 62.850 61.300 0.227 0.000 1.393 554 I CB -1.731 36.418 38.000 0.249 0.000 1.078 554 I HN 0.258 nan 8.210 nan 0.000 0.417 555 T N 1.324 115.929 114.554 0.084 0.000 2.652 555 T HA -0.174 4.175 4.350 -0.000 0.000 0.267 555 T C 1.822 176.416 174.700 -0.177 0.000 1.039 555 T CA 1.756 63.809 62.100 -0.079 0.000 1.153 555 T CB -0.362 68.427 68.868 -0.131 0.000 0.863 555 T HN 0.093 nan 8.240 nan 0.000 0.428 556 F N 0.951 120.904 119.950 0.006 0.000 2.293 556 F HA 0.188 4.715 4.527 -0.000 0.000 0.297 556 F C 2.574 178.380 175.800 0.010 0.000 1.089 556 F CA 0.629 58.628 58.000 -0.002 0.000 1.377 556 F CB -0.827 38.181 39.000 0.014 0.000 1.051 556 F HN 0.210 nan 8.300 nan 0.000 0.511 557 G N -0.184 108.732 108.800 0.192 0.000 2.433 557 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 557 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 557 G C 1.796 176.719 174.900 0.039 0.000 1.186 557 G CA 0.726 45.907 45.100 0.134 0.000 0.779 557 G HN 0.208 nan 8.290 nan 0.000 0.543 558 R N -0.193 120.269 120.500 -0.064 0.000 2.083 558 R HA -0.084 4.255 4.340 -0.000 0.000 0.237 558 R C 2.542 178.713 176.300 -0.215 0.000 1.137 558 R CA 1.726 57.653 56.100 -0.289 0.000 0.951 558 R CB -0.434 29.409 30.300 -0.761 0.000 0.851 558 R HN 0.378 nan 8.270 nan 0.000 0.434 559 L N 0.591 121.719 121.223 -0.159 0.000 2.046 559 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 559 L C 2.295 179.122 176.870 -0.070 0.000 1.077 559 L CA 2.219 56.994 54.840 -0.109 0.000 0.747 559 L CB -0.617 41.368 42.059 -0.124 0.000 0.896 559 L HN 0.223 nan 8.230 nan 0.000 0.432 560 A N -0.266 122.536 122.820 -0.030 0.000 1.902 560 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 560 A C 2.338 179.779 177.584 -0.239 0.000 1.181 560 A CA 1.583 53.567 52.037 -0.088 0.000 0.623 560 A CB -1.658 17.359 19.000 0.029 0.000 0.818 560 A HN 0.559 nan 8.150 nan 0.000 0.443 561 G N -0.633 108.090 108.800 -0.128 0.000 2.408 561 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 561 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 561 G C 1.443 176.271 174.900 -0.120 0.000 1.150 561 G CA 0.975 46.010 45.100 -0.109 0.000 0.776 561 G HN 0.654 nan 8.290 nan 0.000 0.542 562 E N 0.139 120.272 120.200 -0.112 0.000 2.072 562 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 562 E C 2.503 179.055 176.600 -0.081 0.000 0.985 562 E CA 0.778 57.128 56.400 -0.082 0.000 0.801 562 E CB 0.010 29.658 29.700 -0.087 0.000 0.750 562 E HN 0.316 nan 8.360 nan 0.000 0.452 563 E N 0.565 120.693 120.200 -0.121 0.000 2.072 563 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 563 E C 2.095 178.596 176.600 -0.166 0.000 0.985 563 E CA 0.944 57.297 56.400 -0.078 0.000 0.801 563 E CB -0.189 29.515 29.700 0.008 0.000 0.750 563 E HN 0.211 nan 8.360 nan 0.000 0.452 564 A N 1.606 124.113 122.820 -0.523 0.000 1.902 564 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 564 A C 2.428 179.995 177.584 -0.029 0.000 1.181 564 A CA 2.036 53.806 52.037 -0.444 0.000 0.623 564 A CB -0.544 18.117 19.000 -0.564 0.000 0.818 564 A HN 0.267 nan 8.150 nan 0.000 0.443 565 A N -0.086 122.707 122.820 -0.044 0.000 1.877 565 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 565 A C 2.119 179.734 177.584 0.052 0.000 1.186 565 A CA 1.775 53.822 52.037 0.018 0.000 0.620 565 A CB -0.439 18.562 19.000 0.002 0.000 0.822 565 A HN 0.542 nan 8.150 nan 0.000 0.443 566 K N -1.694 118.738 120.400 0.053 0.000 2.057 566 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 566 K C 2.009 178.676 176.600 0.110 0.000 1.049 566 K CA 1.741 58.069 56.287 0.069 0.000 0.931 566 K CB -0.424 32.117 32.500 0.068 0.000 0.714 566 K HN 0.636 nan 8.250 nan 0.000 0.440 567 Y N 1.565 121.896 120.300 0.053 0.000 2.145 567 Y HA -0.267 4.283 4.550 -0.000 0.000 0.286 567 Y C 0.916 176.860 175.900 0.074 0.000 1.145 567 Y CA 1.532 59.689 58.100 0.096 0.000 1.148 567 Y CB 0.303 38.880 38.460 0.195 0.000 0.981 567 Y HN 0.193 nan 8.280 nan 0.000 0.507 568 S N 0.000 115.805 115.700 0.175 0.000 2.498 568 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 568 S CA 0.000 58.240 58.200 0.066 0.000 1.107 568 S CB 0.000 63.179 63.200 -0.034 0.000 0.593 568 S HN 0.000 nan 8.310 nan 0.000 0.517