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 3fb1_1_C DATA FIRST_RESID 3 DATA SEQUENCE ESVTANIENV KKVAHHIQKL TSIVPEIGII CGSGLGKLAD GVKDKITIPY DATA SEQUENCE TKIPNFPQTS VVGHSGNLIF GTLSGRKVVV MQGRFHMYEG YSNDTVALPI DATA SEQUENCE RVMKLLGVKI LMVSNAAGGL NRSLKLGDFV ILKDHIYLPG LGLNNILVGP DATA SEQUENCE NQEAFGTRFP ALSNAYDRDL RKLAVQVAEE NGFGNLVHQG VYVMNGGPCY DATA SEQUENCE ETPAECTMLL NMGCDVVGMS TIPEVVIARH CGIQVFAVSL VTNISVLDVE DATA SEQUENCE SDLKPNHEEV LATGAQRAEL MQSWFEKIIE KLPKD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.573 176.600 -0.045 0.000 1.382 3 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 3 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 4 S N -1.332 114.348 115.700 -0.033 0.000 3.762 4 S HA 0.046 4.513 4.470 -0.004 0.000 0.627 4 S C 1.069 175.635 174.600 -0.057 0.000 2.389 4 S CA 2.341 60.511 58.200 -0.050 0.000 3.978 4 S CB -2.036 61.103 63.200 -0.101 0.000 0.234 4 S HN 1.980 nan 8.310 nan 0.000 0.960 5 V N -0.486 119.378 119.914 -0.083 0.000 2.472 5 V HA 0.766 4.884 4.120 -0.004 0.000 0.290 5 V C 0.483 176.526 176.094 -0.086 0.000 1.037 5 V CA 0.057 62.316 62.300 -0.068 0.000 0.908 5 V CB 0.951 32.739 31.823 -0.058 0.000 0.985 5 V HN 1.298 nan 8.190 nan 0.000 0.454 6 T N 4.419 118.938 114.554 -0.058 0.000 2.866 6 T HA 0.266 4.614 4.350 -0.004 0.000 0.293 6 T C 0.965 175.625 174.700 -0.066 0.000 1.005 6 T CA 0.693 62.759 62.100 -0.057 0.000 1.162 6 T CB 0.795 69.647 68.868 -0.027 0.000 0.968 6 T HN 1.397 nan 8.240 nan 0.000 0.530 7 A N 4.352 127.110 122.820 -0.103 0.000 3.004 7 A HA 0.198 4.516 4.320 -0.004 0.000 0.252 7 A C 0.870 178.444 177.584 -0.017 0.000 1.802 7 A CA -0.835 51.117 52.037 -0.141 0.000 1.424 7 A CB -0.984 17.867 19.000 -0.248 0.000 1.005 7 A HN 0.844 nan 8.150 nan 0.000 0.631 8 N N -0.734 118.015 118.700 0.081 0.000 2.478 8 N HA 0.283 5.020 4.740 -0.004 0.000 0.275 8 N C 0.648 176.356 175.510 0.331 0.000 1.221 8 N CA -0.992 52.187 53.050 0.216 0.000 0.979 8 N CB 0.244 38.788 38.487 0.093 0.000 1.202 8 N HN 0.009 nan 8.380 nan 0.000 0.564 9 I N -0.019 120.694 120.570 0.240 0.000 2.264 9 I HA -0.226 3.941 4.170 -0.004 0.000 0.248 9 I C 1.505 177.663 176.117 0.068 0.000 1.111 9 I CA 1.693 63.038 61.300 0.076 0.000 1.382 9 I CB -0.545 37.332 38.000 -0.205 0.000 1.060 9 I HN 0.634 nan 8.210 nan 0.000 0.418 10 E N 0.484 120.708 120.200 0.040 0.000 2.047 10 E HA -0.162 4.185 4.350 -0.004 0.000 0.191 10 E C 2.002 178.613 176.600 0.020 0.000 0.987 10 E CA 1.454 57.865 56.400 0.019 0.000 0.799 10 E CB -0.339 29.370 29.700 0.016 0.000 0.752 10 E HN 0.492 nan 8.360 nan 0.000 0.449 11 N N -0.078 118.641 118.700 0.033 0.000 2.216 11 N HA -0.081 4.656 4.740 -0.004 0.000 0.183 11 N C 1.805 177.322 175.510 0.012 0.000 1.017 11 N CA 0.759 53.820 53.050 0.019 0.000 0.861 11 N CB -0.200 38.289 38.487 0.003 0.000 0.986 11 N HN 0.022 nan 8.380 nan 0.000 0.428 12 V N 1.799 121.736 119.914 0.039 0.000 2.358 12 V HA -0.178 3.939 4.120 -0.004 0.000 0.246 12 V C 2.256 178.336 176.094 -0.023 0.000 1.047 12 V CA 1.422 63.742 62.300 0.033 0.000 1.035 12 V CB -0.364 31.548 31.823 0.149 0.000 0.658 12 V HN 0.272 nan 8.190 nan 0.000 0.452 13 K N 0.064 120.421 120.400 -0.071 0.000 2.063 13 K HA -0.217 4.100 4.320 -0.004 0.000 0.208 13 K C 2.276 178.566 176.600 -0.518 0.000 1.048 13 K CA 1.573 57.647 56.287 -0.355 0.000 0.928 13 K CB -0.233 32.114 32.500 -0.256 0.000 0.713 13 K HN 0.431 nan 8.250 nan 0.000 0.442 14 K N 0.482 120.769 120.400 -0.188 0.000 2.032 14 K HA -0.138 4.179 4.320 -0.004 0.000 0.209 14 K C 2.120 178.719 176.600 -0.001 0.000 1.048 14 K CA 1.453 57.687 56.287 -0.087 0.000 0.927 14 K CB -0.203 32.322 32.500 0.042 0.000 0.712 14 K HN -0.056 nan 8.250 nan 0.000 0.441 15 V N 1.384 121.343 119.914 0.074 0.000 2.295 15 V HA -0.277 3.841 4.120 -0.004 0.000 0.246 15 V C 2.380 178.552 176.094 0.130 0.000 1.049 15 V CA 2.065 64.474 62.300 0.182 0.000 1.024 15 V CB -0.780 31.146 31.823 0.173 0.000 0.648 15 V HN 0.388 nan 8.190 nan 0.000 0.447 16 A N -0.699 122.128 122.820 0.012 0.000 1.908 16 A HA -0.297 4.021 4.320 -0.004 0.000 0.218 16 A C 1.993 179.622 177.584 0.075 0.000 1.181 16 A CA 2.356 54.409 52.037 0.028 0.000 0.627 16 A CB -0.938 18.039 19.000 -0.039 0.000 0.818 16 A HN 0.767 nan 8.150 nan 0.000 0.445 17 H N -2.240 116.831 119.070 0.002 0.000 2.389 17 H HA -0.101 4.452 4.556 -0.004 0.000 0.299 17 H C 2.131 177.415 175.328 -0.074 0.000 1.081 17 H CA 1.258 57.266 56.048 -0.066 0.000 1.345 17 H CB -0.146 29.538 29.762 -0.130 0.000 1.393 17 H HN 0.723 nan 8.280 nan 0.000 0.520 18 H N 0.249 119.394 119.070 0.125 0.000 2.319 18 H HA -0.126 4.428 4.556 -0.004 0.000 0.299 18 H C 2.275 177.616 175.328 0.021 0.000 1.092 18 H CA 1.535 57.621 56.048 0.063 0.000 1.302 18 H CB 0.035 29.831 29.762 0.056 0.000 1.373 18 H HN 0.235 nan 8.280 nan 0.000 0.497 19 I N 0.594 121.252 120.570 0.146 0.000 2.208 19 I HA -0.310 3.857 4.170 -0.004 0.000 0.245 19 I C 2.143 178.204 176.117 -0.094 0.000 1.097 19 I CA 1.417 62.727 61.300 0.017 0.000 1.363 19 I CB -0.246 37.796 38.000 0.070 0.000 1.051 19 I HN 0.356 nan 8.210 nan 0.000 0.413 20 Q N 0.407 120.191 119.800 -0.026 0.000 2.291 20 Q HA -0.200 4.137 4.340 -0.004 0.000 0.206 20 Q C 1.963 177.924 176.000 -0.065 0.000 0.976 20 Q CA 1.123 56.890 55.803 -0.060 0.000 0.875 20 Q CB -0.045 28.703 28.738 0.017 0.000 0.927 20 Q HN 0.445 nan 8.270 nan 0.000 0.450 21 K N -0.284 120.100 120.400 -0.026 0.000 2.365 21 K HA -0.063 4.255 4.320 -0.004 0.000 0.199 21 K C 0.918 177.494 176.600 -0.040 0.000 1.045 21 K CA 0.499 56.773 56.287 -0.020 0.000 0.962 21 K CB 0.328 32.841 32.500 0.021 0.000 0.759 21 K HN 0.079 nan 8.250 nan 0.000 0.469 22 L N -0.500 120.677 121.223 -0.076 0.000 2.638 22 L HA 0.123 4.460 4.340 -0.004 0.000 0.232 22 L C 0.507 177.284 176.870 -0.156 0.000 1.099 22 L CA 0.558 55.344 54.840 -0.090 0.000 0.883 22 L CB 1.189 43.204 42.059 -0.074 0.000 1.136 22 L HN -0.096 nan 8.230 nan 0.000 0.492 23 T N -2.536 111.880 114.554 -0.231 0.000 2.932 23 T HA 0.288 4.635 4.350 -0.004 0.000 0.318 23 T C 0.618 175.202 174.700 -0.193 0.000 1.265 23 T CA 0.138 62.082 62.100 -0.261 0.000 1.036 23 T CB 1.363 69.913 68.868 -0.529 0.000 1.209 23 T HN 0.000 nan 8.240 nan 0.000 0.484 24 S N 2.859 118.491 115.700 -0.115 0.000 2.575 24 S HA 0.268 4.735 4.470 -0.004 0.000 0.215 24 S C 0.747 175.321 174.600 -0.043 0.000 0.966 24 S CA -0.371 57.790 58.200 -0.066 0.000 0.911 24 S CB -0.216 62.963 63.200 -0.035 0.000 0.780 24 S HN 0.644 nan 8.310 nan 0.000 0.514 25 I N 3.321 123.858 120.570 -0.056 0.000 2.421 25 I HA 0.194 4.361 4.170 -0.004 0.000 0.291 25 I C -0.206 175.959 176.117 0.081 0.000 1.089 25 I CA -0.492 60.837 61.300 0.047 0.000 1.354 25 I CB 0.495 38.596 38.000 0.169 0.000 1.413 25 I HN 0.025 nan 8.210 nan 0.000 0.513 26 V N 9.915 129.879 119.914 0.084 0.000 2.322 26 V HA 0.183 4.300 4.120 -0.004 0.000 0.258 26 V C -1.957 174.214 176.094 0.129 0.000 1.074 26 V CA -1.544 60.816 62.300 0.100 0.000 0.909 26 V CB 0.588 32.446 31.823 0.059 0.000 1.090 26 V HN 0.587 nan 8.190 nan 0.000 0.486 27 P HA 0.117 nan 4.420 nan 0.000 0.271 27 P C 0.509 177.858 177.300 0.081 0.000 1.220 27 P CA 0.085 63.269 63.100 0.140 0.000 0.768 27 P CB 1.101 32.887 31.700 0.142 0.000 0.848 28 E N 2.750 122.981 120.200 0.051 0.000 2.307 28 E HA 0.078 4.425 4.350 -0.004 0.000 0.195 28 E C -0.031 176.577 176.600 0.014 0.000 0.975 28 E CA 0.343 56.761 56.400 0.029 0.000 0.878 28 E CB 0.226 29.936 29.700 0.017 0.000 0.845 28 E HN 0.421 nan 8.360 nan 0.000 0.488 29 I N 0.861 121.437 120.570 0.010 0.000 2.436 29 I HA 0.384 4.552 4.170 -0.004 0.000 0.289 29 I C 0.070 176.183 176.117 -0.006 0.000 1.010 29 I CA -0.957 60.340 61.300 -0.005 0.000 1.098 29 I CB 2.133 40.123 38.000 -0.018 0.000 1.266 29 I HN -0.049 nan 8.210 nan 0.000 0.434 30 G N 6.837 115.634 108.800 -0.004 0.000 2.388 30 G HA2 0.815 4.773 3.960 -0.004 0.000 0.330 30 G HA3 0.815 4.773 3.960 -0.004 0.000 0.330 30 G C -0.792 174.117 174.900 0.015 0.000 1.142 30 G CA -0.449 44.644 45.100 -0.011 0.000 0.908 30 G HN 0.485 nan 8.290 nan 0.000 0.473 31 I N 1.893 122.475 120.570 0.019 0.000 2.534 31 I HA 0.328 4.495 4.170 -0.004 0.000 0.288 31 I C -0.764 175.386 176.117 0.055 0.000 1.077 31 I CA -0.577 60.767 61.300 0.073 0.000 1.051 31 I CB 2.314 40.374 38.000 0.099 0.000 1.234 31 I HN 0.207 nan 8.210 nan 0.000 0.425 32 I N 5.030 125.641 120.570 0.068 0.000 2.339 32 I HA 0.338 4.505 4.170 -0.004 0.000 0.290 32 I C -0.374 175.763 176.117 0.032 0.000 0.994 32 I CA -0.488 60.836 61.300 0.040 0.000 1.191 32 I CB 1.642 39.652 38.000 0.017 0.000 1.343 32 I HN 0.528 nan 8.210 nan 0.000 0.458 33 C N 5.399 124.706 119.300 0.011 0.000 2.347 33 C HA 0.595 5.053 4.460 -0.004 0.000 0.353 33 C C 1.162 176.162 174.990 0.017 0.000 1.273 33 C CA -0.556 58.454 59.018 -0.013 0.000 1.861 33 C CB 0.049 27.773 27.740 -0.028 0.000 2.420 33 C HN 0.936 nan 8.230 nan 0.000 0.542 34 G N 2.161 110.978 108.800 0.028 0.000 2.588 34 G HA2 0.401 4.359 3.960 -0.004 0.000 0.281 34 G HA3 0.401 4.359 3.960 -0.004 0.000 0.281 34 G C -0.160 174.807 174.900 0.113 0.000 1.236 34 G CA -0.273 44.884 45.100 0.095 0.000 0.969 34 G HN 0.752 nan 8.290 nan 0.000 0.504 35 S N -0.548 115.260 115.700 0.181 0.000 2.546 35 S HA 0.366 4.834 4.470 -0.004 0.000 0.290 35 S C 1.413 176.069 174.600 0.094 0.000 1.262 35 S CA 1.010 59.322 58.200 0.187 0.000 1.083 35 S CB 0.379 63.771 63.200 0.320 0.000 0.859 35 S HN 1.924 nan 8.310 nan 0.000 0.495 36 G N 2.590 111.422 108.800 0.054 0.000 2.168 36 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.257 36 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.257 36 G C 0.160 175.063 174.900 0.004 0.000 0.997 36 G CA -0.003 45.102 45.100 0.007 0.000 0.708 36 G HN 0.602 nan 8.290 nan 0.000 0.520 37 L N 0.642 121.868 121.223 0.005 0.000 3.014 37 L HA 0.433 4.770 4.340 -0.004 0.000 0.263 37 L C 2.385 179.219 176.870 -0.059 0.000 1.207 37 L CA 0.690 55.512 54.840 -0.030 0.000 1.017 37 L CB 0.181 42.215 42.059 -0.042 0.000 1.360 37 L HN 0.189 nan 8.230 nan 0.000 0.560 38 G N -0.351 108.428 108.800 -0.035 0.000 2.462 38 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.220 38 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.220 38 G C 1.671 176.544 174.900 -0.045 0.000 1.121 38 G CA 0.427 45.503 45.100 -0.040 0.000 0.758 38 G HN 0.322 nan 8.290 nan 0.000 0.559 39 K N -0.576 119.799 120.400 -0.042 0.000 2.144 39 K HA -0.193 4.124 4.320 -0.004 0.000 0.209 39 K C 2.350 178.930 176.600 -0.033 0.000 1.047 39 K CA 1.372 57.640 56.287 -0.033 0.000 0.927 39 K CB -0.281 32.203 32.500 -0.027 0.000 0.716 39 K HN 0.356 nan 8.250 nan 0.000 0.454 40 L N 0.722 121.913 121.223 -0.053 0.000 2.012 40 L HA -0.212 4.125 4.340 -0.004 0.000 0.210 40 L C 2.209 179.069 176.870 -0.017 0.000 1.073 40 L CA 1.982 56.800 54.840 -0.037 0.000 0.748 40 L CB -0.587 41.429 42.059 -0.071 0.000 0.891 40 L HN 0.166 nan 8.230 nan 0.000 0.431 41 A N -0.415 122.388 122.820 -0.027 0.000 1.915 41 A HA -0.319 3.998 4.320 -0.004 0.000 0.220 41 A C 1.977 179.553 177.584 -0.013 0.000 1.198 41 A CA 2.386 54.410 52.037 -0.022 0.000 0.647 41 A CB -1.066 17.915 19.000 -0.031 0.000 0.825 41 A HN 0.642 nan 8.150 nan 0.000 0.456 42 D N -0.904 119.488 120.400 -0.014 0.000 2.312 42 D HA -0.009 4.629 4.640 -0.004 0.000 0.211 42 D C 1.686 177.987 176.300 0.002 0.000 0.964 42 D CA 1.118 55.114 54.000 -0.007 0.000 0.877 42 D CB -0.412 40.382 40.800 -0.010 0.000 0.924 42 D HN 0.501 nan 8.370 nan 0.000 0.515 43 G N 0.640 109.443 108.800 0.005 0.000 3.181 43 G HA2 0.116 4.073 3.960 -0.004 0.000 0.219 43 G HA3 0.116 4.073 3.960 -0.004 0.000 0.219 43 G C 0.642 175.553 174.900 0.020 0.000 1.182 43 G CA -0.196 44.912 45.100 0.014 0.000 0.791 43 G HN 0.052 nan 8.290 nan 0.000 0.537 44 V N 0.836 120.761 119.914 0.017 0.000 2.572 44 V HA 0.162 4.280 4.120 -0.004 0.000 0.291 44 V C 0.337 176.447 176.094 0.027 0.000 1.039 44 V CA -0.123 62.191 62.300 0.023 0.000 1.055 44 V CB 1.033 32.868 31.823 0.021 0.000 0.969 44 V HN 0.222 nan 8.190 nan 0.000 0.482 45 K N 3.079 123.498 120.400 0.031 0.000 2.118 45 K HA 0.343 4.661 4.320 -0.004 0.000 0.267 45 K C 0.044 176.666 176.600 0.036 0.000 0.991 45 K CA -0.549 55.756 56.287 0.030 0.000 0.916 45 K CB 0.582 33.098 32.500 0.027 0.000 1.041 45 K HN 0.720 nan 8.250 nan 0.000 0.455 46 D N 1.513 121.932 120.400 0.032 0.000 2.708 46 D HA -0.179 4.459 4.640 -0.004 0.000 0.236 46 D C -0.669 175.660 176.300 0.049 0.000 1.146 46 D CA 1.046 55.067 54.000 0.035 0.000 0.662 46 D CB -0.977 39.844 40.800 0.034 0.000 1.059 46 D HN 0.596 nan 8.370 nan 0.000 0.428 47 K N 0.031 120.460 120.400 0.049 0.000 2.249 47 K HA 0.535 4.852 4.320 -0.004 0.000 0.280 47 K C 0.205 176.848 176.600 0.072 0.000 1.033 47 K CA -0.414 55.914 56.287 0.068 0.000 0.946 47 K CB 1.388 33.919 32.500 0.052 0.000 1.005 47 K HN 0.114 nan 8.250 nan 0.000 0.469 48 I N 2.666 123.304 120.570 0.114 0.000 2.354 48 I HA 0.141 4.308 4.170 -0.004 0.000 0.292 48 I C -0.476 175.728 176.117 0.144 0.000 0.989 48 I CA -0.800 60.562 61.300 0.103 0.000 1.188 48 I CB 2.099 40.146 38.000 0.078 0.000 1.342 48 I HN 0.675 nan 8.210 nan 0.000 0.457 49 T N 7.326 121.932 114.554 0.087 0.000 2.770 49 T HA 0.574 4.921 4.350 -0.004 0.000 0.283 49 T C -0.114 174.621 174.700 0.058 0.000 0.988 49 T CA -0.282 61.859 62.100 0.069 0.000 0.957 49 T CB 0.752 69.634 68.868 0.023 0.000 0.930 49 T HN 0.285 nan 8.240 nan 0.000 0.443 50 I N 5.532 126.148 120.570 0.077 0.000 2.437 50 I HA 0.308 4.476 4.170 -0.004 0.000 0.279 50 I C -2.499 173.619 176.117 0.002 0.000 1.028 50 I CA -2.718 58.613 61.300 0.051 0.000 1.142 50 I CB 1.678 39.738 38.000 0.100 0.000 1.266 50 I HN 0.265 nan 8.210 nan 0.000 0.461 51 P HA 0.001 nan 4.420 nan 0.000 0.268 51 P C 0.222 177.545 177.300 0.038 0.000 1.204 51 P CA -0.045 63.020 63.100 -0.060 0.000 0.768 51 P CB 0.337 32.017 31.700 -0.035 0.000 0.842 52 Y N 1.151 121.421 120.300 -0.049 0.000 2.241 52 Y HA -0.203 4.345 4.550 -0.004 0.000 0.286 52 Y C 2.408 178.340 175.900 0.053 0.000 1.166 52 Y CA 1.869 59.957 58.100 -0.020 0.000 1.203 52 Y CB -2.275 36.326 38.460 0.235 0.000 0.977 52 Y HN 0.364 nan 8.280 nan 0.000 0.529 53 T N -2.517 112.151 114.554 0.190 0.000 2.929 53 T HA -0.109 4.238 4.350 -0.004 0.000 0.271 53 T C 1.399 176.138 174.700 0.064 0.000 1.085 53 T CA 0.981 63.152 62.100 0.117 0.000 1.125 53 T CB -0.040 68.868 68.868 0.066 0.000 0.874 53 T HN 0.011 nan 8.240 nan 0.000 0.494 54 K N 0.777 121.202 120.400 0.041 0.000 2.387 54 K HA 0.408 4.726 4.320 -0.004 0.000 0.198 54 K C 0.153 176.741 176.600 -0.021 0.000 1.022 54 K CA -0.104 56.185 56.287 0.003 0.000 1.128 54 K CB 0.211 32.709 32.500 -0.003 0.000 0.853 54 K HN 0.530 nan 8.250 nan 0.000 0.523 55 I N 2.853 123.421 120.570 -0.002 0.000 2.359 55 I HA 0.216 4.383 4.170 -0.004 0.000 0.284 55 I C -2.489 173.642 176.117 0.024 0.000 1.018 55 I CA -2.484 58.807 61.300 -0.016 0.000 1.173 55 I CB 1.540 39.500 38.000 -0.066 0.000 1.326 55 I HN -0.306 nan 8.210 nan 0.000 0.462 56 P HA 0.104 nan 4.420 nan 0.000 0.267 56 P C -0.112 177.207 177.300 0.031 0.000 1.209 56 P CA 0.411 63.459 63.100 -0.087 0.000 0.763 56 P CB 0.227 31.755 31.700 -0.288 0.000 0.816 57 N N -0.770 117.960 118.700 0.050 0.000 2.909 57 N HA -0.241 4.497 4.740 -0.004 0.000 0.242 57 N C -0.354 175.176 175.510 0.032 0.000 0.975 57 N CA 0.100 53.173 53.050 0.038 0.000 0.921 57 N CB -1.650 36.860 38.487 0.039 0.000 1.112 57 N HN 0.360 nan 8.380 nan 0.000 0.581 58 F N 2.809 122.720 119.950 -0.064 0.000 2.412 58 F HA 0.343 4.868 4.527 -0.004 0.000 0.348 58 F C -1.766 173.950 175.800 -0.141 0.000 1.102 58 F CA -1.904 56.021 58.000 -0.125 0.000 1.196 58 F CB 0.731 39.679 39.000 -0.087 0.000 1.144 58 F HN -0.139 nan 8.300 nan 0.000 0.541 59 P HA -0.018 nan 4.420 nan 0.000 0.268 59 P C -1.472 175.900 177.300 0.121 0.000 1.205 59 P CA -0.055 62.777 63.100 -0.448 0.000 0.771 59 P CB 0.723 31.645 31.700 -1.297 0.000 0.858 60 Q N 0.977 120.968 119.800 0.319 0.000 2.256 60 Q HA 0.502 4.839 4.340 -0.004 0.000 0.257 60 Q C -0.159 176.170 176.000 0.548 0.000 0.936 60 Q CA -0.120 55.966 55.803 0.470 0.000 0.903 60 Q CB 1.994 30.918 28.738 0.311 0.000 1.263 60 Q HN 0.368 nan 8.270 nan 0.000 0.440 61 T N 0.833 115.636 114.554 0.415 0.000 3.109 61 T HA 0.442 4.789 4.350 -0.004 0.000 0.311 61 T C -0.995 173.796 174.700 0.152 0.000 1.011 61 T CA -0.243 61.985 62.100 0.213 0.000 1.026 61 T CB 0.899 69.587 68.868 -0.300 0.000 1.047 61 T HN 0.439 nan 8.240 nan 0.000 0.448 62 S N 2.720 118.513 115.700 0.154 0.000 2.638 62 S HA 0.523 4.991 4.470 -0.004 0.000 0.298 62 S C 1.308 175.964 174.600 0.093 0.000 1.111 62 S CA -0.784 57.483 58.200 0.112 0.000 1.027 62 S CB 1.777 65.049 63.200 0.120 0.000 1.064 62 S HN 0.561 nan 8.310 nan 0.000 0.525 63 V N 1.193 121.155 119.914 0.080 0.000 2.231 63 V HA 0.028 4.146 4.120 -0.004 0.000 0.240 63 V C 0.631 176.770 176.094 0.075 0.000 1.039 63 V CA 1.593 63.930 62.300 0.061 0.000 0.998 63 V CB 0.161 31.996 31.823 0.020 0.000 0.639 63 V HN 0.721 nan 8.190 nan 0.000 0.451 64 V N -1.595 118.377 119.914 0.097 0.000 2.675 64 V HA 0.702 4.820 4.120 -0.004 0.000 0.266 64 V C 0.233 176.422 176.094 0.158 0.000 0.974 64 V CA 0.563 62.922 62.300 0.099 0.000 0.890 64 V CB 0.380 32.243 31.823 0.066 0.000 1.055 64 V HN 0.886 nan 8.190 nan 0.000 0.477 65 G N 4.802 113.682 108.800 0.134 0.000 2.304 65 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.252 65 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.252 65 G C 0.059 175.017 174.900 0.096 0.000 1.014 65 G CA 0.763 45.932 45.100 0.114 0.000 0.619 65 G HN 1.217 nan 8.290 nan 0.000 0.525 66 H N 0.948 120.026 119.070 0.014 0.000 2.517 66 H HA 0.649 5.202 4.556 -0.004 0.000 0.317 66 H C 0.570 175.887 175.328 -0.018 0.000 1.080 66 H CA 0.328 56.373 56.048 -0.005 0.000 1.301 66 H CB 1.519 31.270 29.762 -0.018 0.000 1.425 66 H HN 0.252 nan 8.280 nan 0.000 0.471 67 S N 2.759 118.481 115.700 0.037 0.000 2.549 67 S HA 0.195 4.662 4.470 -0.004 0.000 0.286 67 S C 1.002 175.512 174.600 -0.150 0.000 1.314 67 S CA -0.284 57.914 58.200 -0.004 0.000 1.062 67 S CB 0.087 63.287 63.200 0.000 0.000 0.865 67 S HN 0.838 nan 8.310 nan 0.000 0.498 68 G N 3.683 112.289 108.800 -0.324 0.000 2.667 68 G HA2 0.264 4.221 3.960 -0.004 0.000 0.250 68 G HA3 0.264 4.221 3.960 -0.004 0.000 0.250 68 G C -0.402 173.717 174.900 -1.302 0.000 1.212 68 G CA -0.557 44.087 45.100 -0.760 0.000 0.874 68 G HN 0.818 nan 8.290 nan 0.000 0.561 69 N N -0.848 117.248 118.700 -1.008 0.000 2.240 69 N HA 0.323 5.060 4.740 -0.004 0.000 0.302 69 N C -1.489 173.887 175.510 -0.224 0.000 1.106 69 N CA -0.643 52.057 53.050 -0.584 0.000 0.778 69 N CB 2.558 40.900 38.487 -0.242 0.000 1.431 69 N HN 0.188 nan 8.380 nan 0.000 0.479 70 L N 2.203 123.439 121.223 0.022 0.000 2.257 70 L HA 0.509 4.847 4.340 -0.004 0.000 0.290 70 L C -0.555 176.315 176.870 -0.000 0.000 1.044 70 L CA -0.223 54.655 54.840 0.063 0.000 0.810 70 L CB 0.338 42.456 42.059 0.098 0.000 1.193 70 L HN 0.443 nan 8.230 nan 0.000 0.425 71 I N 5.437 125.931 120.570 -0.127 0.000 2.354 71 I HA 0.301 4.469 4.170 -0.004 0.000 0.286 71 I C -0.797 175.211 176.117 -0.181 0.000 1.007 71 I CA -0.311 60.953 61.300 -0.059 0.000 1.167 71 I CB 0.670 38.644 38.000 -0.044 0.000 1.320 71 I HN 0.345 nan 8.210 nan 0.000 0.458 72 F N 4.163 124.123 119.950 0.016 0.000 2.425 72 F HA 0.847 5.371 4.527 -0.004 0.000 0.331 72 F C 0.931 176.741 175.800 0.017 0.000 1.085 72 F CA -0.278 57.735 58.000 0.020 0.000 1.028 72 F CB 1.826 40.838 39.000 0.019 0.000 1.177 72 F HN 0.527 nan 8.300 nan 0.000 0.487 73 G N 0.342 109.250 108.800 0.180 0.000 2.360 73 G HA2 0.440 4.398 3.960 -0.004 0.000 0.276 73 G HA3 0.440 4.398 3.960 -0.004 0.000 0.276 73 G C -1.294 173.654 174.900 0.081 0.000 1.256 73 G CA -0.333 44.836 45.100 0.114 0.000 0.890 73 G HN 0.750 nan 8.290 nan 0.000 0.486 74 T N -2.093 112.495 114.554 0.056 0.000 2.932 74 T HA 0.768 5.116 4.350 -0.004 0.000 0.289 74 T C -1.344 173.377 174.700 0.034 0.000 1.039 74 T CA -0.758 61.368 62.100 0.043 0.000 1.024 74 T CB 2.067 70.957 68.868 0.037 0.000 1.090 74 T HN 1.134 nan 8.240 nan 0.000 0.496 75 L N 1.966 123.206 121.223 0.029 0.000 2.528 75 L HA 0.536 4.873 4.340 -0.004 0.000 0.267 75 L C 0.251 177.135 176.870 0.023 0.000 0.961 75 L CA 0.213 55.071 54.840 0.030 0.000 0.866 75 L CB 1.397 43.477 42.059 0.035 0.000 1.248 75 L HN 1.080 nan 8.230 nan 0.000 0.404 76 S N 3.014 118.729 115.700 0.025 0.000 3.614 76 S HA -0.136 4.332 4.470 -0.004 0.000 0.360 76 S C 1.198 175.805 174.600 0.013 0.000 1.023 76 S CA 1.428 59.639 58.200 0.019 0.000 1.114 76 S CB -1.640 61.569 63.200 0.015 0.000 0.907 76 S HN 1.852 nan 8.310 nan 0.000 0.470 77 G N -0.217 108.593 108.800 0.017 0.000 2.155 77 G HA2 -0.338 3.619 3.960 -0.004 0.000 0.257 77 G HA3 -0.338 3.619 3.960 -0.004 0.000 0.257 77 G C -0.061 174.847 174.900 0.013 0.000 0.983 77 G CA 0.547 45.656 45.100 0.015 0.000 0.676 77 G HN 0.618 nan 8.290 nan 0.000 0.528 78 R N 0.106 120.614 120.500 0.013 0.000 2.589 78 R HA 0.456 4.793 4.340 -0.004 0.000 0.293 78 R C 0.180 176.494 176.300 0.025 0.000 0.963 78 R CA -0.819 55.288 56.100 0.012 0.000 0.905 78 R CB 1.038 31.337 30.300 -0.002 0.000 1.144 78 R HN 0.313 nan 8.270 nan 0.000 0.459 79 K N 1.654 122.075 120.400 0.034 0.000 2.339 79 K HA 0.248 4.565 4.320 -0.004 0.000 0.286 79 K C 0.366 176.997 176.600 0.051 0.000 1.050 79 K CA -0.331 55.990 56.287 0.056 0.000 0.956 79 K CB 0.797 33.340 32.500 0.072 0.000 0.990 79 K HN 0.433 nan 8.250 nan 0.000 0.475 80 V N -0.240 119.703 119.914 0.049 0.000 3.001 80 V HA 0.677 4.794 4.120 -0.004 0.000 0.314 80 V C -0.901 175.155 176.094 -0.062 0.000 1.099 80 V CA -1.000 61.303 62.300 0.005 0.000 0.989 80 V CB 1.957 33.778 31.823 -0.003 0.000 1.040 80 V HN 0.457 nan 8.190 nan 0.000 0.434 81 V N 3.130 122.940 119.914 -0.173 0.000 2.540 81 V HA 0.775 4.893 4.120 -0.004 0.000 0.302 81 V C -0.827 175.104 176.094 -0.272 0.000 1.035 81 V CA -0.264 61.742 62.300 -0.489 0.000 0.873 81 V CB 1.925 33.328 31.823 -0.700 0.000 0.992 81 V HN 0.941 nan 8.190 nan 0.000 0.428 82 V N 7.882 127.640 119.914 -0.260 0.000 2.448 82 V HA 0.474 4.592 4.120 -0.004 0.000 0.295 82 V C 0.177 176.233 176.094 -0.062 0.000 1.025 82 V CA -0.513 61.724 62.300 -0.105 0.000 0.859 82 V CB 1.828 33.614 31.823 -0.062 0.000 0.988 82 V HN 0.906 nan 8.190 nan 0.000 0.431 83 M N 4.432 124.045 119.600 0.022 0.000 2.094 83 M HA 0.319 4.797 4.480 -0.004 0.000 0.348 83 M C 0.046 176.403 176.300 0.097 0.000 1.267 83 M CA 0.112 55.499 55.300 0.145 0.000 1.125 83 M CB 0.639 33.351 32.600 0.186 0.000 1.527 83 M HN 0.651 nan 8.290 nan 0.000 0.447 84 Q N 3.237 123.069 119.800 0.052 0.000 2.503 84 Q HA 0.450 4.787 4.340 -0.004 0.000 0.227 84 Q C -0.401 175.548 176.000 -0.084 0.000 1.109 84 Q CA -0.208 55.570 55.803 -0.042 0.000 0.922 84 Q CB 0.622 29.300 28.738 -0.100 0.000 1.249 84 Q HN 0.957 nan 8.270 nan 0.000 0.530 85 G N 3.340 112.127 108.800 -0.022 0.000 3.152 85 G HA2 -0.131 3.826 3.960 -0.004 0.000 0.666 85 G HA3 -0.131 3.826 3.960 -0.004 0.000 0.666 85 G C -0.810 174.014 174.900 -0.126 0.000 1.205 85 G CA -0.593 44.469 45.100 -0.064 0.000 1.178 85 G HN 0.685 nan 8.290 nan 0.000 0.510 86 R N 0.608 120.975 120.500 -0.222 0.000 2.606 86 R HA 0.903 5.240 4.340 -0.004 0.000 0.249 86 R C -0.678 175.199 176.300 -0.705 0.000 1.127 86 R CA -0.952 54.928 56.100 -0.367 0.000 1.133 86 R CB 0.830 30.968 30.300 -0.271 0.000 1.243 86 R HN 0.233 nan 8.270 nan 0.000 0.558 87 F N 0.076 119.768 119.950 -0.431 0.000 2.403 87 F HA 0.333 4.858 4.527 -0.004 0.000 0.355 87 F C -0.367 175.196 175.800 -0.395 0.000 1.119 87 F CA -0.824 56.870 58.000 -0.510 0.000 1.007 87 F CB 1.317 39.865 39.000 -0.754 0.000 1.194 87 F HN 0.441 nan 8.300 nan 0.000 0.443 88 H N 3.367 122.434 119.070 -0.005 0.000 2.473 88 H HA 0.250 4.803 4.556 -0.004 0.000 0.327 88 H C 1.046 176.231 175.328 -0.238 0.000 1.105 88 H CA -0.665 55.198 56.048 -0.308 0.000 1.280 88 H CB 1.176 30.325 29.762 -1.023 0.000 1.450 88 H HN 0.536 nan 8.280 nan 0.000 0.492 89 M N 1.958 121.528 119.600 -0.050 0.000 2.213 89 M HA -0.148 4.329 4.480 -0.004 0.000 0.263 89 M C 1.456 177.750 176.300 -0.011 0.000 1.062 89 M CA 1.298 56.614 55.300 0.028 0.000 1.105 89 M CB -0.815 31.833 32.600 0.080 0.000 1.385 89 M HN 0.792 nan 8.290 nan 0.000 0.417 90 Y N 0.030 120.405 120.300 0.123 0.000 2.497 90 Y HA 0.028 4.576 4.550 -0.003 0.000 0.292 90 Y C 1.701 177.594 175.900 -0.011 0.000 1.137 90 Y CA 0.395 58.515 58.100 0.032 0.000 1.285 90 Y CB -1.269 37.186 38.460 -0.009 0.000 0.991 90 Y HN 0.165 nan 8.280 nan 0.000 0.556 91 E N 0.675 120.799 120.200 -0.127 0.000 2.358 91 E HA 0.067 4.414 4.350 -0.004 0.000 0.195 91 E C 1.812 178.241 176.600 -0.285 0.000 1.010 91 E CA 0.948 57.254 56.400 -0.158 0.000 0.856 91 E CB -0.226 29.288 29.700 -0.309 0.000 0.795 91 E HN 0.734 nan 8.360 nan 0.000 0.504 92 G N 0.488 109.171 108.800 -0.194 0.000 2.179 92 G HA2 -0.245 3.712 3.960 -0.004 0.000 0.220 92 G HA3 -0.245 3.712 3.960 -0.004 0.000 0.220 92 G C -0.126 174.686 174.900 -0.146 0.000 0.990 92 G CA -0.184 44.825 45.100 -0.152 0.000 0.646 92 G HN 0.143 nan 8.290 nan 0.000 0.517 93 Y N 2.561 122.858 120.300 -0.005 0.000 2.702 93 Y HA 0.363 4.910 4.550 -0.004 0.000 0.336 93 Y C 1.631 177.499 175.900 -0.052 0.000 1.235 93 Y CA 0.270 58.357 58.100 -0.022 0.000 1.492 93 Y CB 0.509 38.969 38.460 -0.000 0.000 1.308 93 Y HN 0.442 nan 8.280 nan 0.000 0.589 94 S N 1.713 117.470 115.700 0.095 0.000 2.600 94 S HA 0.073 4.541 4.470 -0.004 0.000 0.265 94 S C 1.009 175.590 174.600 -0.032 0.000 1.325 94 S CA -0.709 57.495 58.200 0.007 0.000 1.002 94 S CB 0.690 63.875 63.200 -0.025 0.000 0.921 94 S HN 0.707 nan 8.310 nan 0.000 0.554 95 N N 1.522 120.193 118.700 -0.048 0.000 2.149 95 N HA -0.125 4.613 4.740 -0.004 0.000 0.188 95 N C 1.060 176.486 175.510 -0.138 0.000 1.019 95 N CA 1.469 54.474 53.050 -0.075 0.000 0.857 95 N CB -0.650 37.800 38.487 -0.062 0.000 0.997 95 N HN 0.666 nan 8.380 nan 0.000 0.426 96 D N 0.142 120.457 120.400 -0.141 0.000 2.144 96 D HA -0.066 4.572 4.640 -0.004 0.000 0.200 96 D C 1.622 177.752 176.300 -0.283 0.000 0.978 96 D CA 0.968 54.855 54.000 -0.188 0.000 0.833 96 D CB -0.314 40.399 40.800 -0.145 0.000 0.961 96 D HN 0.206 nan 8.370 nan 0.000 0.470 97 T N 0.597 114.981 114.554 -0.283 0.000 2.708 97 T HA -0.093 4.254 4.350 -0.004 0.000 0.266 97 T C 2.204 176.500 174.700 -0.673 0.000 1.037 97 T CA 0.774 62.586 62.100 -0.480 0.000 1.146 97 T CB -0.112 68.550 68.868 -0.343 0.000 0.865 97 T HN -0.027 nan 8.240 nan 0.000 0.435 98 V N 1.303 120.956 119.914 -0.435 0.000 2.488 98 V HA -0.022 4.095 4.120 -0.004 0.000 0.246 98 V C 2.792 178.672 176.094 -0.357 0.000 1.046 98 V CA 1.412 63.480 62.300 -0.386 0.000 1.053 98 V CB -1.036 30.674 31.823 -0.189 0.000 0.679 98 V HN 0.487 nan 8.190 nan 0.000 0.458 99 A N -0.050 122.582 122.820 -0.313 0.000 1.930 99 A HA -0.168 4.150 4.320 -0.004 0.000 0.217 99 A C 2.179 179.540 177.584 -0.373 0.000 1.175 99 A CA 1.888 53.745 52.037 -0.300 0.000 0.627 99 A CB -0.529 18.312 19.000 -0.266 0.000 0.815 99 A HN 0.462 nan 8.150 nan 0.000 0.443 100 L N 0.289 121.251 121.223 -0.434 0.000 1.990 100 L HA -0.111 4.227 4.340 -0.004 0.000 0.213 100 L C -0.746 175.864 176.870 -0.434 0.000 1.072 100 L CA 2.404 56.974 54.840 -0.450 0.000 0.755 100 L CB -0.922 40.844 42.059 -0.490 0.000 0.889 100 L HN 0.181 nan 8.230 nan 0.000 0.432 101 P HA -0.176 nan 4.420 nan 0.000 0.216 101 P C 1.755 178.964 177.300 -0.152 0.000 1.150 101 P CA 1.386 64.282 63.100 -0.340 0.000 0.837 101 P CB -0.140 31.341 31.700 -0.365 0.000 0.786 102 I N -0.857 119.595 120.570 -0.196 0.000 2.286 102 I HA -0.123 4.044 4.170 -0.004 0.000 0.245 102 I C 2.264 178.291 176.117 -0.150 0.000 1.104 102 I CA 1.421 62.638 61.300 -0.138 0.000 1.397 102 I CB -1.409 36.503 38.000 -0.147 0.000 1.072 102 I HN 0.002 nan 8.210 nan 0.000 0.417 103 R N 0.208 120.540 120.500 -0.278 0.000 2.115 103 R HA -0.053 4.284 4.340 -0.004 0.000 0.230 103 R C 2.392 178.593 176.300 -0.165 0.000 1.111 103 R CA 0.789 56.648 56.100 -0.403 0.000 0.976 103 R CB -0.293 29.406 30.300 -1.002 0.000 0.870 103 R HN 0.181 nan 8.270 nan 0.000 0.445 104 V N 1.433 121.278 119.914 -0.115 0.000 2.295 104 V HA -0.292 3.825 4.120 -0.004 0.000 0.246 104 V C 2.348 178.484 176.094 0.070 0.000 1.049 104 V CA 1.804 64.116 62.300 0.020 0.000 1.024 104 V CB -0.354 31.522 31.823 0.088 0.000 0.648 104 V HN 0.329 nan 8.190 nan 0.000 0.447 105 M N -0.420 119.209 119.600 0.048 0.000 2.106 105 M HA -0.255 4.223 4.480 -0.004 0.000 0.259 105 M C 2.314 178.654 176.300 0.066 0.000 1.068 105 M CA 2.220 57.558 55.300 0.063 0.000 1.100 105 M CB -0.498 32.117 32.600 0.025 0.000 1.351 105 M HN 0.229 nan 8.290 nan 0.000 0.404 106 K N 1.239 121.669 120.400 0.050 0.000 2.009 106 K HA -0.112 4.205 4.320 -0.004 0.000 0.210 106 K C 1.567 178.230 176.600 0.105 0.000 1.049 106 K CA 1.699 58.033 56.287 0.079 0.000 0.929 106 K CB -0.684 31.883 32.500 0.111 0.000 0.714 106 K HN 0.318 nan 8.250 nan 0.000 0.440 107 L N 0.431 121.733 121.223 0.132 0.000 2.191 107 L HA -0.125 4.212 4.340 -0.004 0.000 0.212 107 L C 2.261 179.195 176.870 0.106 0.000 1.103 107 L CA 0.900 55.814 54.840 0.122 0.000 0.769 107 L CB -0.362 41.770 42.059 0.122 0.000 0.908 107 L HN 0.236 nan 8.230 nan 0.000 0.438 108 L N -0.727 120.565 121.223 0.115 0.000 2.291 108 L HA -0.026 4.311 4.340 -0.004 0.000 0.214 108 L C 1.545 178.483 176.870 0.112 0.000 1.120 108 L CA 1.048 55.968 54.840 0.133 0.000 0.799 108 L CB -0.310 41.866 42.059 0.196 0.000 0.925 108 L HN 0.533 nan 8.230 nan 0.000 0.446 109 G N -1.074 107.781 108.800 0.092 0.000 2.273 109 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.162 109 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.162 109 G C 0.128 175.063 174.900 0.058 0.000 1.006 109 G CA -0.312 44.830 45.100 0.070 0.000 0.704 109 G HN -0.017 nan 8.290 nan 0.000 0.487 110 V N 1.989 121.940 119.914 0.061 0.000 2.540 110 V HA 0.216 4.333 4.120 -0.004 0.000 0.297 110 V C 1.360 177.469 176.094 0.025 0.000 1.024 110 V CA 0.693 63.016 62.300 0.039 0.000 1.105 110 V CB 1.317 33.159 31.823 0.032 0.000 0.938 110 V HN 0.242 nan 8.190 nan 0.000 0.482 111 K N 4.184 124.592 120.400 0.014 0.000 2.350 111 K HA 0.425 4.742 4.320 -0.004 0.000 0.196 111 K C 0.126 176.723 176.600 -0.005 0.000 1.084 111 K CA 0.624 56.913 56.287 0.004 0.000 0.967 111 K CB 0.624 33.124 32.500 0.000 0.000 0.950 111 K HN 0.533 nan 8.250 nan 0.000 0.512 112 I N 1.547 122.112 120.570 -0.009 0.000 2.533 112 I HA 0.214 4.381 4.170 -0.004 0.000 0.290 112 I C -1.342 174.771 176.117 -0.007 0.000 1.056 112 I CA -1.213 60.078 61.300 -0.015 0.000 1.057 112 I CB 2.364 40.343 38.000 -0.035 0.000 1.240 112 I HN -0.192 nan 8.210 nan 0.000 0.423 113 L N 7.631 128.855 121.223 0.001 0.000 2.287 113 L HA 0.599 4.936 4.340 -0.004 0.000 0.287 113 L C -0.916 175.981 176.870 0.044 0.000 1.022 113 L CA -0.060 54.787 54.840 0.011 0.000 0.814 113 L CB 1.115 43.170 42.059 -0.007 0.000 1.217 113 L HN 0.512 nan 8.230 nan 0.000 0.420 114 M N 6.147 125.788 119.600 0.067 0.000 2.268 114 M HA 0.587 5.064 4.480 -0.004 0.000 0.344 114 M C -0.978 175.429 176.300 0.178 0.000 1.106 114 M CA -0.764 54.618 55.300 0.136 0.000 1.010 114 M CB 2.014 34.656 32.600 0.069 0.000 1.649 114 M HN 0.475 nan 8.290 nan 0.000 0.443 115 V N 2.921 122.917 119.914 0.137 0.000 2.841 115 V HA 0.849 4.967 4.120 -0.004 0.000 0.310 115 V C -0.847 175.301 176.094 0.090 0.000 1.090 115 V CA -0.234 62.121 62.300 0.092 0.000 0.930 115 V CB 2.376 34.199 31.823 -0.001 0.000 1.014 115 V HN 0.984 nan 8.190 nan 0.000 0.425 116 S N 4.286 120.030 115.700 0.072 0.000 2.600 116 S HA 0.885 5.353 4.470 -0.004 0.000 0.300 116 S C -0.782 173.837 174.600 0.031 0.000 1.087 116 S CA -0.511 57.714 58.200 0.042 0.000 0.965 116 S CB 1.928 65.098 63.200 -0.049 0.000 1.089 116 S HN 1.542 nan 8.310 nan 0.000 0.496 117 N N -0.447 118.294 118.700 0.068 0.000 2.825 117 N HA 0.647 5.385 4.740 -0.004 0.000 0.253 117 N C -1.455 174.162 175.510 0.179 0.000 1.426 117 N CA -0.886 52.240 53.050 0.126 0.000 0.851 117 N CB 1.170 39.727 38.487 0.117 0.000 1.470 117 N HN 0.920 nan 8.380 nan 0.000 0.517 118 A N -0.256 122.692 122.820 0.214 0.000 2.274 118 A HA 0.863 5.180 4.320 -0.004 0.000 0.309 118 A C -0.411 177.317 177.584 0.241 0.000 1.226 118 A CA -0.160 52.000 52.037 0.205 0.000 0.853 118 A CB -0.185 18.936 19.000 0.201 0.000 1.146 118 A HN 1.064 nan 8.150 nan 0.000 0.518 119 A N 1.807 124.750 122.820 0.205 0.000 2.498 119 A HA 0.804 5.121 4.320 -0.004 0.000 0.298 119 A C 0.236 177.881 177.584 0.102 0.000 1.075 119 A CA -0.105 52.044 52.037 0.188 0.000 0.714 119 A CB 1.230 20.379 19.000 0.248 0.000 1.299 119 A HN 1.751 nan 8.150 nan 0.000 0.407 120 G N 0.151 108.990 108.800 0.064 0.000 2.380 120 G HA2 0.486 4.443 3.960 -0.004 0.000 0.262 120 G HA3 0.486 4.443 3.960 -0.004 0.000 0.262 120 G C 0.446 175.342 174.900 -0.007 0.000 1.243 120 G CA 0.277 45.386 45.100 0.015 0.000 0.865 120 G HN 1.268 nan 8.290 nan 0.000 0.513 121 G N 1.496 110.282 108.800 -0.022 0.000 2.396 121 G HA2 0.352 4.310 3.960 -0.004 0.000 0.292 121 G HA3 0.352 4.310 3.960 -0.004 0.000 0.292 121 G C 0.895 175.770 174.900 -0.042 0.000 1.106 121 G CA -0.472 44.605 45.100 -0.038 0.000 1.055 121 G HN 0.547 nan 8.290 nan 0.000 0.424 122 L N 2.522 123.722 121.223 -0.039 0.000 2.130 122 L HA 0.076 4.413 4.340 -0.004 0.000 0.200 122 L C 1.672 178.522 176.870 -0.034 0.000 1.075 122 L CA -0.081 54.738 54.840 -0.034 0.000 0.768 122 L CB -0.263 41.778 42.059 -0.030 0.000 0.933 122 L HN 0.465 nan 8.230 nan 0.000 0.451 123 N N 1.396 120.074 118.700 -0.038 0.000 2.359 123 N HA -0.126 4.612 4.740 -0.004 0.000 0.261 123 N C 0.822 176.302 175.510 -0.051 0.000 1.267 123 N CA 0.324 53.350 53.050 -0.040 0.000 0.864 123 N CB 0.775 39.234 38.487 -0.047 0.000 1.063 123 N HN 0.071 nan 8.380 nan 0.000 0.474 124 R N 1.825 122.305 120.500 -0.034 0.000 2.237 124 R HA -0.076 4.261 4.340 -0.004 0.000 0.219 124 R C 1.667 177.945 176.300 -0.036 0.000 1.080 124 R CA 0.937 57.018 56.100 -0.031 0.000 0.995 124 R CB -0.722 29.567 30.300 -0.018 0.000 0.875 124 R HN 0.742 nan 8.270 nan 0.000 0.462 125 S N -0.188 115.488 115.700 -0.040 0.000 2.562 125 S HA 0.077 4.544 4.470 -0.004 0.000 0.221 125 S C 0.977 175.525 174.600 -0.087 0.000 0.975 125 S CA -0.164 58.018 58.200 -0.029 0.000 0.918 125 S CB -0.116 63.091 63.200 0.013 0.000 0.772 125 S HN 0.090 nan 8.310 nan 0.000 0.531 126 L N 1.734 122.864 121.223 -0.156 0.000 2.417 126 L HA 0.424 4.762 4.340 -0.004 0.000 0.268 126 L C 0.241 177.041 176.870 -0.116 0.000 1.158 126 L CA -0.282 54.418 54.840 -0.233 0.000 0.819 126 L CB 0.787 42.709 42.059 -0.228 0.000 1.112 126 L HN 0.127 nan 8.230 nan 0.000 0.458 127 K N 2.103 122.447 120.400 -0.093 0.000 2.267 127 K HA 0.438 4.755 4.320 -0.004 0.000 0.246 127 K C -0.904 175.653 176.600 -0.071 0.000 0.954 127 K CA -1.183 55.069 56.287 -0.058 0.000 0.824 127 K CB 2.177 34.660 32.500 -0.029 0.000 1.167 127 K HN 0.219 nan 8.250 nan 0.000 0.431 128 L N 1.543 122.727 121.223 -0.066 0.000 2.593 128 L HA -0.045 4.293 4.340 -0.004 0.000 0.287 128 L C 1.229 178.040 176.870 -0.097 0.000 1.243 128 L CA 2.218 57.015 54.840 -0.071 0.000 0.890 128 L CB -0.057 41.964 42.059 -0.064 0.000 1.134 128 L HN 0.994 nan 8.230 nan 0.000 0.502 129 G N 1.946 110.677 108.800 -0.116 0.000 2.205 129 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.261 129 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.261 129 G C 0.297 174.974 174.900 -0.372 0.000 0.980 129 G CA 0.226 45.203 45.100 -0.204 0.000 0.632 129 G HN 0.672 nan 8.290 nan 0.000 0.533 130 D N 0.041 120.305 120.400 -0.227 0.000 2.419 130 D HA 0.409 5.046 4.640 -0.004 0.000 0.236 130 D C 0.541 176.739 176.300 -0.169 0.000 1.165 130 D CA 0.371 54.261 54.000 -0.182 0.000 0.882 130 D CB 0.133 40.933 40.800 0.000 0.000 1.201 130 D HN 0.224 nan 8.370 nan 0.000 0.443 131 F N 0.366 120.452 119.950 0.227 0.000 2.404 131 F HA 0.326 4.852 4.527 -0.003 0.000 0.354 131 F C 0.307 176.310 175.800 0.338 0.000 1.122 131 F CA -0.977 57.205 58.000 0.304 0.000 1.080 131 F CB 1.212 40.444 39.000 0.387 0.000 1.131 131 F HN -0.130 nan 8.300 nan 0.000 0.471 132 V N 5.722 125.905 119.914 0.448 0.000 2.293 132 V HA 0.266 4.383 4.120 -0.004 0.000 0.275 132 V C 0.285 176.535 176.094 0.261 0.000 1.021 132 V CA -0.747 61.746 62.300 0.323 0.000 0.815 132 V CB 0.900 32.837 31.823 0.190 0.000 1.025 132 V HN 0.588 nan 8.190 nan 0.000 0.448 133 I N 5.221 125.964 120.570 0.288 0.000 2.683 133 I HA 0.025 4.193 4.170 -0.004 0.000 0.286 133 I C -0.051 176.058 176.117 -0.015 0.000 1.175 133 I CA -0.091 61.283 61.300 0.123 0.000 1.429 133 I CB 0.658 38.815 38.000 0.261 0.000 1.371 133 I HN 0.361 nan 8.210 nan 0.000 0.569 134 L N 8.091 129.184 121.223 -0.218 0.000 2.361 134 L HA 0.086 4.424 4.340 -0.004 0.000 0.278 134 L C 1.237 177.851 176.870 -0.428 0.000 1.113 134 L CA 0.509 55.092 54.840 -0.428 0.000 0.849 134 L CB 0.524 42.068 42.059 -0.858 0.000 1.155 134 L HN 0.583 nan 8.230 nan 0.000 0.452 135 K N 0.035 120.294 120.400 -0.235 0.000 2.355 135 K HA 0.346 4.664 4.320 -0.004 0.000 0.198 135 K C -0.079 176.519 176.600 -0.003 0.000 1.039 135 K CA -0.185 56.076 56.287 -0.043 0.000 1.075 135 K CB 0.756 33.280 32.500 0.041 0.000 0.870 135 K HN 0.443 nan 8.250 nan 0.000 0.540 136 D N 0.068 120.360 120.400 -0.180 0.000 2.725 136 D HA 0.183 4.820 4.640 -0.004 0.000 0.292 136 D C -1.664 174.625 176.300 -0.019 0.000 1.288 136 D CA -0.567 53.431 54.000 -0.003 0.000 0.784 136 D CB 1.254 42.074 40.800 0.032 0.000 1.308 136 D HN 0.306 nan 8.370 nan 0.000 0.429 137 H N -1.062 118.121 119.070 0.189 0.000 2.990 137 H HA 0.672 5.226 4.556 -0.004 0.000 0.343 137 H C -0.991 174.452 175.328 0.192 0.000 1.270 137 H CA -0.964 55.202 56.048 0.197 0.000 1.118 137 H CB 1.320 31.251 29.762 0.282 0.000 1.861 137 H HN 0.258 nan 8.280 nan 0.000 0.544 138 I N 2.173 123.014 120.570 0.452 0.000 2.439 138 I HA 0.106 4.274 4.170 -0.004 0.000 0.285 138 I C -1.086 175.261 176.117 0.383 0.000 1.021 138 I CA -0.628 60.892 61.300 0.366 0.000 1.091 138 I CB 2.087 40.206 38.000 0.198 0.000 1.242 138 I HN 0.587 nan 8.210 nan 0.000 0.439 139 Y N 7.125 127.568 120.300 0.238 0.000 2.817 139 Y HA 0.293 4.840 4.550 -0.005 0.000 0.339 139 Y C 1.085 177.036 175.900 0.084 0.000 1.281 139 Y CA -0.650 57.513 58.100 0.105 0.000 1.564 139 Y CB 0.536 39.049 38.460 0.088 0.000 1.628 139 Y HN 0.667 nan 8.280 nan 0.000 0.489 140 L N 3.724 125.070 121.223 0.205 0.000 2.043 140 L HA -0.214 4.124 4.340 -0.004 0.000 0.212 140 L C -0.741 176.097 176.870 -0.055 0.000 1.075 140 L CA 1.430 56.309 54.840 0.066 0.000 0.752 140 L CB -1.655 40.443 42.059 0.065 0.000 0.891 140 L HN 0.446 nan 8.230 nan 0.000 0.432 141 P HA -0.125 nan 4.420 nan 0.000 0.217 141 P C 1.559 178.562 177.300 -0.495 0.000 1.150 141 P CA 1.683 64.647 63.100 -0.227 0.000 0.832 141 P CB -0.167 31.460 31.700 -0.121 0.000 0.787 142 G N -0.386 107.753 108.800 -1.102 0.000 2.408 142 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.217 142 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.217 142 G C 1.485 176.190 174.900 -0.326 0.000 1.150 142 G CA 0.367 44.876 45.100 -0.984 0.000 0.776 142 G HN 0.215 nan 8.290 nan 0.000 0.542 143 L N 0.806 121.919 121.223 -0.184 0.000 2.093 143 L HA 0.097 4.434 4.340 -0.004 0.000 0.208 143 L C 2.448 179.280 176.870 -0.063 0.000 1.085 143 L CA 0.350 55.158 54.840 -0.054 0.000 0.755 143 L CB -0.760 41.302 42.059 0.006 0.000 0.904 143 L HN 0.311 nan 8.230 nan 0.000 0.435 144 G N -0.461 108.283 108.800 -0.093 0.000 2.447 144 G HA2 0.115 4.073 3.960 -0.004 0.000 0.269 144 G HA3 0.115 4.073 3.960 -0.004 0.000 0.269 144 G C 0.280 175.129 174.900 -0.085 0.000 1.455 144 G CA -0.500 44.556 45.100 -0.072 0.000 1.061 144 G HN 0.132 nan 8.290 nan 0.000 0.545 145 L N 0.168 121.349 121.223 -0.070 0.000 3.034 145 L HA 0.275 4.612 4.340 -0.004 0.000 0.245 145 L C 0.688 177.510 176.870 -0.080 0.000 1.295 145 L CA 0.029 54.831 54.840 -0.063 0.000 1.068 145 L CB -0.129 41.909 42.059 -0.035 0.000 1.426 145 L HN 0.433 nan 8.230 nan 0.000 0.531 146 N N -0.317 118.305 118.700 -0.131 0.000 2.401 146 N HA 0.063 4.800 4.740 -0.004 0.000 0.264 146 N C 0.074 175.464 175.510 -0.199 0.000 1.238 146 N CA -0.240 52.735 53.050 -0.126 0.000 0.889 146 N CB 0.368 38.799 38.487 -0.094 0.000 1.196 146 N HN 0.186 nan 8.380 nan 0.000 0.511 147 N N 1.679 120.244 118.700 -0.226 0.000 2.492 147 N HA 0.002 4.739 4.740 -0.004 0.000 0.262 147 N C 1.108 176.621 175.510 0.004 0.000 1.202 147 N CA 0.148 53.080 53.050 -0.197 0.000 0.926 147 N CB 0.851 39.288 38.487 -0.084 0.000 1.078 147 N HN 0.284 nan 8.380 nan 0.000 0.454 148 I N 3.757 124.426 120.570 0.165 0.000 2.423 148 I HA -0.239 3.928 4.170 -0.004 0.000 0.254 148 I C 1.452 177.559 176.117 -0.017 0.000 1.151 148 I CA 1.106 62.450 61.300 0.074 0.000 1.421 148 I CB 0.241 38.285 38.000 0.074 0.000 1.079 148 I HN 0.600 nan 8.210 nan 0.000 0.431 149 L N 0.237 121.451 121.223 -0.016 0.000 2.554 149 L HA 0.069 4.407 4.340 -0.004 0.000 0.226 149 L C 0.684 177.507 176.870 -0.079 0.000 1.137 149 L CA -0.342 54.437 54.840 -0.101 0.000 0.863 149 L CB -0.023 41.955 42.059 -0.135 0.000 0.985 149 L HN -0.070 nan 8.230 nan 0.000 0.451 150 V N 1.099 120.986 119.914 -0.045 0.000 2.694 150 V HA 0.344 4.461 4.120 -0.004 0.000 0.306 150 V C 0.870 176.935 176.094 -0.047 0.000 1.054 150 V CA 0.842 63.119 62.300 -0.039 0.000 1.161 150 V CB -0.158 31.645 31.823 -0.033 0.000 0.916 150 V HN 0.550 nan 8.190 nan 0.000 0.490 151 G N 5.889 114.663 108.800 -0.043 0.000 2.408 151 G HA2 0.006 3.964 3.960 -0.004 0.000 0.682 151 G HA3 0.006 3.964 3.960 -0.004 0.000 0.682 151 G C -3.091 171.779 174.900 -0.049 0.000 1.303 151 G CA -0.972 44.103 45.100 -0.042 0.000 0.966 151 G HN 0.672 nan 8.290 nan 0.000 0.560 152 P HA 0.208 nan 4.420 nan 0.000 0.262 152 P C 0.087 177.361 177.300 -0.044 0.000 1.182 152 P CA -0.012 63.066 63.100 -0.037 0.000 0.761 152 P CB 0.340 32.026 31.700 -0.023 0.000 0.795 153 N N 2.776 121.445 118.700 -0.052 0.000 2.497 153 N HA -0.022 4.715 4.740 -0.004 0.000 0.268 153 N C -0.219 175.310 175.510 0.031 0.000 1.171 153 N CA 0.032 53.063 53.050 -0.033 0.000 0.948 153 N CB 0.210 38.668 38.487 -0.048 0.000 1.069 153 N HN 0.145 nan 8.380 nan 0.000 0.460 154 Q N 2.753 122.613 119.800 0.101 0.000 2.472 154 Q HA 0.049 4.387 4.340 -0.004 0.000 0.227 154 Q C 0.411 176.525 176.000 0.189 0.000 1.156 154 Q CA -0.111 55.798 55.803 0.178 0.000 0.924 154 Q CB 0.739 29.673 28.738 0.327 0.000 1.354 154 Q HN 0.663 nan 8.270 nan 0.000 0.525 155 E N 1.568 121.804 120.200 0.060 0.000 2.160 155 E HA -0.188 4.160 4.350 -0.004 0.000 0.195 155 E C 1.475 178.031 176.600 -0.073 0.000 0.991 155 E CA 1.208 57.608 56.400 0.001 0.000 0.810 155 E CB 0.105 29.788 29.700 -0.029 0.000 0.742 155 E HN 0.612 nan 8.360 nan 0.000 0.466 156 A N 0.039 122.764 122.820 -0.159 0.000 1.978 156 A HA -0.169 4.148 4.320 -0.004 0.000 0.220 156 A C 1.802 179.085 177.584 -0.502 0.000 1.170 156 A CA 1.319 53.122 52.037 -0.391 0.000 0.636 156 A CB -0.542 18.094 19.000 -0.606 0.000 0.810 156 A HN 0.185 nan 8.150 nan 0.000 0.448 157 F N -1.615 118.326 119.950 -0.014 0.000 2.582 157 F HA 0.430 4.955 4.527 -0.004 0.000 0.290 157 F C 1.405 177.046 175.800 -0.265 0.000 1.115 157 F CA 0.583 58.556 58.000 -0.045 0.000 1.445 157 F CB 0.209 39.254 39.000 0.075 0.000 1.126 157 F HN 0.389 nan 8.300 nan 0.000 0.574 158 G N -1.177 107.469 108.800 -0.256 0.000 2.430 158 G HA2 0.350 4.308 3.960 -0.004 0.000 0.300 158 G HA3 0.350 4.308 3.960 -0.004 0.000 0.300 158 G C -1.353 173.350 174.900 -0.328 0.000 1.330 158 G CA -0.615 44.049 45.100 -0.727 0.000 0.813 158 G HN -0.165 nan 8.290 nan 0.000 0.487 159 T N -1.184 113.230 114.554 -0.233 0.000 2.874 159 T HA 0.392 4.739 4.350 -0.004 0.000 0.281 159 T C 1.759 176.491 174.700 0.054 0.000 0.994 159 T CA 0.033 62.114 62.100 -0.032 0.000 1.015 159 T CB 1.269 70.131 68.868 -0.009 0.000 1.028 159 T HN 0.680 nan 8.240 nan 0.000 0.523 160 R N 1.289 121.716 120.500 -0.122 0.000 2.081 160 R HA 0.047 4.385 4.340 -0.004 0.000 0.235 160 R C -0.051 175.940 176.300 -0.515 0.000 1.131 160 R CA 1.717 57.564 56.100 -0.421 0.000 0.960 160 R CB -0.314 29.494 30.300 -0.820 0.000 0.856 160 R HN 0.538 nan 8.270 nan 0.000 0.436 161 F N 1.828 121.834 119.950 0.094 0.000 2.366 161 F HA 0.440 4.964 4.527 -0.004 0.000 0.357 161 F C -2.067 173.787 175.800 0.091 0.000 1.107 161 F CA -3.188 54.861 58.000 0.082 0.000 1.208 161 F CB 0.807 39.840 39.000 0.055 0.000 1.464 161 F HN -0.076 nan 8.300 nan 0.000 0.501 162 P HA 0.213 nan 4.420 nan 0.000 0.268 162 P C -0.222 177.172 177.300 0.157 0.000 1.204 162 P CA -0.125 63.088 63.100 0.188 0.000 0.768 162 P CB 0.833 32.664 31.700 0.217 0.000 0.842 163 A N 3.068 125.952 122.820 0.108 0.000 2.340 163 A HA 0.364 4.682 4.320 -0.004 0.000 0.268 163 A C 0.515 178.131 177.584 0.054 0.000 1.100 163 A CA -0.390 51.694 52.037 0.078 0.000 0.803 163 A CB -0.052 18.980 19.000 0.053 0.000 1.043 163 A HN 0.638 nan 8.150 nan 0.000 0.488 164 L N 2.369 123.615 121.223 0.039 0.000 3.066 164 L HA 0.085 4.423 4.340 -0.004 0.000 0.265 164 L C 2.071 178.924 176.870 -0.028 0.000 1.232 164 L CA 0.298 55.136 54.840 -0.003 0.000 1.031 164 L CB 0.004 42.066 42.059 0.005 0.000 1.379 164 L HN 0.929 nan 8.230 nan 0.000 0.563 165 S N 1.948 117.647 115.700 -0.002 0.000 2.404 165 S HA -0.278 4.190 4.470 -0.004 0.000 0.230 165 S C 1.299 175.900 174.600 0.001 0.000 1.046 165 S CA 2.385 60.587 58.200 0.003 0.000 1.135 165 S CB -0.091 63.115 63.200 0.010 0.000 1.056 165 S HN 0.598 nan 8.310 nan 0.000 0.426 166 N N 0.155 118.851 118.700 -0.007 0.000 2.635 166 N HA 0.523 5.260 4.740 -0.004 0.000 0.307 166 N C 0.542 176.027 175.510 -0.042 0.000 1.433 166 N CA 0.563 53.614 53.050 0.001 0.000 0.973 166 N CB 0.306 38.798 38.487 0.008 0.000 1.304 166 N HN 0.362 nan 8.380 nan 0.000 0.507 167 A N -0.071 122.684 122.820 -0.108 0.000 1.908 167 A HA -0.121 4.196 4.320 -0.004 0.000 0.218 167 A C 0.114 177.410 177.584 -0.480 0.000 1.181 167 A CA 1.155 53.003 52.037 -0.315 0.000 0.627 167 A CB -0.560 18.170 19.000 -0.450 0.000 0.818 167 A HN 0.484 nan 8.150 nan 0.000 0.445 168 Y N 1.095 121.397 120.300 0.003 0.000 2.804 168 Y HA 0.226 4.774 4.550 -0.004 0.000 0.330 168 Y C 0.197 176.121 175.900 0.041 0.000 1.092 168 Y CA -1.274 56.837 58.100 0.019 0.000 1.315 168 Y CB 0.115 38.580 38.460 0.009 0.000 1.188 168 Y HN 0.264 nan 8.280 nan 0.000 0.512 169 D N 3.979 124.440 120.400 0.103 0.000 2.662 169 D HA -0.123 4.515 4.640 -0.004 0.000 0.237 169 D C 1.314 177.676 176.300 0.103 0.000 1.154 169 D CA 0.268 54.312 54.000 0.074 0.000 0.861 169 D CB 0.818 41.644 40.800 0.043 0.000 1.146 169 D HN 0.763 nan 8.370 nan 0.000 0.518 170 R N 3.348 123.896 120.500 0.080 0.000 2.120 170 R HA -0.153 4.184 4.340 -0.004 0.000 0.234 170 R C 0.779 177.116 176.300 0.061 0.000 1.123 170 R CA 1.000 57.149 56.100 0.081 0.000 0.975 170 R CB -0.018 30.319 30.300 0.061 0.000 0.866 170 R HN 0.337 nan 8.270 nan 0.000 0.446 171 D N 1.375 121.796 120.400 0.036 0.000 2.123 171 D HA -0.050 4.588 4.640 -0.004 0.000 0.200 171 D C 2.197 178.492 176.300 -0.010 0.000 0.976 171 D CA 0.956 54.962 54.000 0.011 0.000 0.831 171 D CB -0.110 40.688 40.800 -0.004 0.000 0.974 171 D HN 0.225 nan 8.370 nan 0.000 0.469 172 L N 0.622 121.840 121.223 -0.008 0.000 2.042 172 L HA -0.167 4.171 4.340 -0.004 0.000 0.210 172 L C 2.633 179.473 176.870 -0.050 0.000 1.076 172 L CA 1.211 56.006 54.840 -0.074 0.000 0.749 172 L CB -0.288 41.761 42.059 -0.017 0.000 0.893 172 L HN -0.032 nan 8.230 nan 0.000 0.432 173 R N 0.046 120.618 120.500 0.120 0.000 2.081 173 R HA -0.192 4.146 4.340 -0.004 0.000 0.235 173 R C 2.340 178.712 176.300 0.120 0.000 1.131 173 R CA 1.390 57.612 56.100 0.204 0.000 0.960 173 R CB -0.252 30.176 30.300 0.213 0.000 0.856 173 R HN 0.244 nan 8.270 nan 0.000 0.436 174 K N 0.784 121.224 120.400 0.067 0.000 2.063 174 K HA -0.183 4.134 4.320 -0.004 0.000 0.208 174 K C 2.035 178.644 176.600 0.015 0.000 1.048 174 K CA 1.230 57.543 56.287 0.043 0.000 0.928 174 K CB -0.132 32.383 32.500 0.025 0.000 0.713 174 K HN 0.021 nan 8.250 nan 0.000 0.442 175 L N 0.961 122.163 121.223 -0.034 0.000 1.994 175 L HA -0.092 4.246 4.340 -0.004 0.000 0.208 175 L C 2.228 179.061 176.870 -0.063 0.000 1.071 175 L CA 2.194 56.990 54.840 -0.074 0.000 0.745 175 L CB -0.942 41.031 42.059 -0.142 0.000 0.892 175 L HN 0.233 nan 8.230 nan 0.000 0.431 176 A N -0.944 121.794 122.820 -0.137 0.000 1.892 176 A HA -0.215 4.102 4.320 -0.004 0.000 0.218 176 A C 2.285 180.096 177.584 0.378 0.000 1.188 176 A CA 2.461 54.471 52.037 -0.044 0.000 0.631 176 A CB -1.288 17.581 19.000 -0.217 0.000 0.822 176 A HN 0.358 nan 8.150 nan 0.000 0.447 177 V N -0.454 119.612 119.914 0.252 0.000 2.358 177 V HA -0.222 3.895 4.120 -0.004 0.000 0.246 177 V C 2.757 178.886 176.094 0.057 0.000 1.047 177 V CA 2.011 64.424 62.300 0.189 0.000 1.035 177 V CB -0.664 31.235 31.823 0.127 0.000 0.658 177 V HN 0.557 nan 8.190 nan 0.000 0.452 178 Q N -0.202 119.621 119.800 0.038 0.000 2.084 178 Q HA -0.131 4.206 4.340 -0.004 0.000 0.202 178 Q C 2.306 178.285 176.000 -0.034 0.000 0.978 178 Q CA 1.548 57.343 55.803 -0.012 0.000 0.844 178 Q CB -0.396 28.336 28.738 -0.010 0.000 0.898 178 Q HN 0.537 nan 8.270 nan 0.000 0.426 179 V N 0.784 120.715 119.914 0.028 0.000 2.427 179 V HA -0.229 3.888 4.120 -0.004 0.000 0.248 179 V C 2.345 178.363 176.094 -0.126 0.000 1.051 179 V CA 1.597 63.924 62.300 0.045 0.000 1.048 179 V CB -0.936 30.987 31.823 0.167 0.000 0.666 179 V HN 0.329 nan 8.190 nan 0.000 0.456 180 A N -0.569 122.100 122.820 -0.252 0.000 1.898 180 A HA -0.163 4.154 4.320 -0.004 0.000 0.216 180 A C 2.223 179.285 177.584 -0.870 0.000 1.181 180 A CA 1.435 52.801 52.037 -1.118 0.000 0.620 180 A CB -0.365 18.091 19.000 -0.907 0.000 0.819 180 A HN 0.495 nan 8.150 nan 0.000 0.442 181 E N 0.242 120.203 120.200 -0.399 0.000 2.031 181 E HA -0.205 4.143 4.350 -0.004 0.000 0.193 181 E C 1.899 178.363 176.600 -0.227 0.000 0.994 181 E CA 1.529 57.771 56.400 -0.263 0.000 0.800 181 E CB -0.484 29.132 29.700 -0.140 0.000 0.752 181 E HN 0.762 nan 8.360 nan 0.000 0.447 182 E N 0.382 120.476 120.200 -0.176 0.000 2.209 182 E HA -0.162 4.186 4.350 -0.004 0.000 0.196 182 E C 1.075 177.613 176.600 -0.103 0.000 0.993 182 E CA 0.933 57.269 56.400 -0.107 0.000 0.819 182 E CB -0.160 29.502 29.700 -0.063 0.000 0.745 182 E HN 0.184 nan 8.360 nan 0.000 0.477 183 N N -1.233 117.351 118.700 -0.193 0.000 2.235 183 N HA 0.127 4.864 4.740 -0.004 0.000 0.209 183 N C 0.361 175.871 175.510 -0.001 0.000 1.122 183 N CA 0.503 53.518 53.050 -0.057 0.000 0.845 183 N CB 1.601 40.155 38.487 0.112 0.000 1.004 183 N HN 0.188 nan 8.380 nan 0.000 0.499 184 G N 0.685 109.406 108.800 -0.132 0.000 2.157 184 G HA2 -0.262 3.695 3.960 -0.004 0.000 0.239 184 G HA3 -0.262 3.695 3.960 -0.004 0.000 0.239 184 G C 0.193 175.128 174.900 0.057 0.000 0.982 184 G CA 0.333 45.426 45.100 -0.012 0.000 0.650 184 G HN 0.441 nan 8.290 nan 0.000 0.527 185 F N -0.856 119.050 119.950 -0.074 0.000 2.835 185 F HA 0.617 5.141 4.527 -0.005 0.000 0.342 185 F C 1.364 177.085 175.800 -0.131 0.000 1.202 185 F CA -0.368 57.578 58.000 -0.090 0.000 1.240 185 F CB -0.151 38.806 39.000 -0.072 0.000 1.005 185 F HN 0.084 nan 8.300 nan 0.000 0.507 186 G N 1.932 110.570 108.800 -0.269 0.000 2.432 186 G HA2 -0.326 3.632 3.960 -0.004 0.000 0.219 186 G HA3 -0.326 3.632 3.960 -0.004 0.000 0.219 186 G C 1.538 176.353 174.900 -0.141 0.000 1.135 186 G CA 1.085 46.046 45.100 -0.232 0.000 0.767 186 G HN 0.547 nan 8.290 nan 0.000 0.550 187 N N 0.892 119.538 118.700 -0.090 0.000 2.364 187 N HA -0.051 4.687 4.740 -0.004 0.000 0.183 187 N C 1.924 177.376 175.510 -0.097 0.000 1.022 187 N CA 0.683 53.679 53.050 -0.089 0.000 0.883 187 N CB -0.354 38.111 38.487 -0.037 0.000 0.965 187 N HN 0.385 nan 8.380 nan 0.000 0.438 188 L N 0.546 121.753 121.223 -0.027 0.000 2.509 188 L HA 0.192 4.530 4.340 -0.004 0.000 0.222 188 L C 0.246 177.151 176.870 0.058 0.000 1.123 188 L CA 0.002 54.843 54.840 0.002 0.000 0.856 188 L CB 0.324 42.379 42.059 -0.005 0.000 0.985 188 L HN -0.082 nan 8.230 nan 0.000 0.456 189 V N 0.642 120.533 119.914 -0.038 0.000 2.370 189 V HA 0.276 4.394 4.120 -0.004 0.000 0.279 189 V C -0.125 175.892 176.094 -0.129 0.000 1.029 189 V CA -0.552 61.783 62.300 0.058 0.000 0.870 189 V CB 0.897 32.731 31.823 0.019 0.000 0.984 189 V HN 0.167 nan 8.190 nan 0.000 0.451 190 H N 3.433 122.611 119.070 0.180 0.000 2.797 190 H HA 0.603 5.157 4.556 -0.004 0.000 0.362 190 H C -0.993 174.436 175.328 0.168 0.000 1.183 190 H CA -0.889 55.242 56.048 0.139 0.000 1.197 190 H CB 2.395 32.219 29.762 0.103 0.000 1.835 190 H HN 0.554 nan 8.280 nan 0.000 0.567 191 Q N 0.097 120.049 119.800 0.254 0.000 2.348 191 Q HA 0.625 4.963 4.340 -0.004 0.000 0.271 191 Q C -0.382 175.699 176.000 0.136 0.000 1.067 191 Q CA -1.087 54.823 55.803 0.179 0.000 0.839 191 Q CB 3.181 32.002 28.738 0.139 0.000 1.354 191 Q HN 0.887 nan 8.270 nan 0.000 0.447 192 G N -0.274 108.574 108.800 0.081 0.000 2.430 192 G HA2 0.393 4.350 3.960 -0.004 0.000 0.300 192 G HA3 0.393 4.350 3.960 -0.004 0.000 0.300 192 G C -1.684 173.230 174.900 0.024 0.000 1.330 192 G CA -0.588 44.547 45.100 0.058 0.000 0.813 192 G HN 0.340 nan 8.290 nan 0.000 0.487 193 V N 0.759 120.697 119.914 0.039 0.000 2.407 193 V HA 0.443 4.560 4.120 -0.004 0.000 0.278 193 V C -0.703 175.452 176.094 0.102 0.000 1.037 193 V CA -0.537 61.795 62.300 0.054 0.000 0.900 193 V CB 1.036 32.894 31.823 0.058 0.000 0.983 193 V HN 0.663 nan 8.190 nan 0.000 0.459 194 Y N 5.116 125.408 120.300 -0.013 0.000 2.326 194 Y HA 0.634 5.182 4.550 -0.003 0.000 0.337 194 Y C -0.248 175.700 175.900 0.081 0.000 1.023 194 Y CA -0.447 57.664 58.100 0.019 0.000 1.143 194 Y CB 1.690 40.137 38.460 -0.021 0.000 1.183 194 Y HN 0.457 nan 8.280 nan 0.000 0.485 195 V N 8.748 128.514 119.914 -0.247 0.000 2.513 195 V HA 0.420 4.538 4.120 -0.004 0.000 0.299 195 V C -0.621 175.288 176.094 -0.309 0.000 1.035 195 V CA -0.990 61.243 62.300 -0.111 0.000 0.889 195 V CB 1.530 33.325 31.823 -0.047 0.000 0.988 195 V HN 0.954 nan 8.190 nan 0.000 0.440 196 M N 6.320 125.931 119.600 0.017 0.000 2.084 196 M HA 0.419 4.896 4.480 -0.004 0.000 0.351 196 M C -0.340 176.005 176.300 0.077 0.000 1.240 196 M CA -0.233 55.125 55.300 0.097 0.000 1.083 196 M CB 0.420 33.199 32.600 0.298 0.000 1.593 196 M HN 0.830 nan 8.290 nan 0.000 0.463 197 N N 3.934 122.654 118.700 0.032 0.000 2.414 197 N HA 0.299 5.036 4.740 -0.004 0.000 0.256 197 N C 0.977 176.547 175.510 0.100 0.000 1.029 197 N CA 0.210 53.288 53.050 0.047 0.000 0.948 197 N CB 1.435 39.928 38.487 0.010 0.000 1.102 197 N HN 0.808 nan 8.380 nan 0.000 0.496 198 G N 2.652 111.516 108.800 0.106 0.000 2.503 198 G HA2 0.070 4.027 3.960 -0.004 0.000 0.221 198 G HA3 0.070 4.027 3.960 -0.004 0.000 0.221 198 G C 0.839 175.840 174.900 0.169 0.000 1.131 198 G CA 0.754 45.939 45.100 0.142 0.000 0.756 198 G HN 1.177 nan 8.290 nan 0.000 0.572 199 G N -0.452 108.387 108.800 0.065 0.000 2.693 199 G HA2 -0.062 3.895 3.960 -0.004 0.000 0.226 199 G HA3 -0.062 3.895 3.960 -0.004 0.000 0.226 199 G C -1.302 173.571 174.900 -0.046 0.000 1.354 199 G CA 0.127 45.199 45.100 -0.048 0.000 0.873 199 G HN 0.376 nan 8.290 nan 0.000 0.562 200 P HA 0.283 nan 4.420 nan 0.000 0.261 200 P C 0.680 177.681 177.300 -0.498 0.000 1.268 200 P CA 0.094 62.855 63.100 -0.565 0.000 0.833 200 P CB 0.080 31.376 31.700 -0.674 0.000 1.231 201 C N 0.852 119.978 119.300 -0.290 0.000 2.642 201 C HA 0.076 4.534 4.460 -0.004 0.000 0.420 201 C C 1.093 175.927 174.990 -0.260 0.000 1.349 201 C CA -0.348 58.529 59.018 -0.236 0.000 1.821 201 C CB -1.639 26.042 27.740 -0.099 0.000 2.637 201 C HN 0.247 nan 8.230 nan 0.000 0.605 202 Y N 0.988 121.238 120.300 -0.082 0.000 2.546 202 Y HA 0.098 4.645 4.550 -0.004 0.000 0.351 202 Y C 1.049 176.923 175.900 -0.043 0.000 1.266 202 Y CA 0.198 58.264 58.100 -0.057 0.000 1.487 202 Y CB 0.424 38.857 38.460 -0.044 0.000 1.365 202 Y HN 0.592 nan 8.280 nan 0.000 0.642 203 E N 0.483 120.777 120.200 0.157 0.000 2.338 203 E HA 0.143 4.490 4.350 -0.004 0.000 0.272 203 E C -0.008 176.624 176.600 0.052 0.000 1.029 203 E CA -0.441 56.000 56.400 0.067 0.000 0.872 203 E CB 0.403 30.129 29.700 0.044 0.000 1.015 203 E HN 0.506 nan 8.360 nan 0.000 0.417 204 T N 0.231 114.803 114.554 0.030 0.000 2.748 204 T HA 0.084 4.431 4.350 -0.004 0.000 0.304 204 T C -1.719 172.987 174.700 0.010 0.000 1.041 204 T CA -1.350 60.761 62.100 0.019 0.000 1.033 204 T CB 0.580 69.454 68.868 0.011 0.000 0.995 204 T HN 0.151 nan 8.240 nan 0.000 0.536 205 P HA -0.002 nan 4.420 nan 0.000 0.217 205 P C 1.688 178.987 177.300 -0.002 0.000 1.150 205 P CA 1.461 64.559 63.100 -0.003 0.000 0.832 205 P CB -0.332 31.365 31.700 -0.006 0.000 0.787 206 A N -0.113 122.707 122.820 0.000 0.000 1.933 206 A HA -0.234 4.083 4.320 -0.004 0.000 0.218 206 A C 2.136 179.721 177.584 0.001 0.000 1.175 206 A CA 1.698 53.736 52.037 0.000 0.000 0.628 206 A CB -1.195 17.806 19.000 0.001 0.000 0.814 206 A HN 0.172 nan 8.150 nan 0.000 0.444 207 E N -0.874 119.328 120.200 0.003 0.000 2.047 207 E HA -0.169 4.178 4.350 -0.004 0.000 0.191 207 E C 2.066 178.667 176.600 0.001 0.000 0.987 207 E CA 1.329 57.731 56.400 0.004 0.000 0.799 207 E CB -0.347 29.357 29.700 0.007 0.000 0.752 207 E HN 0.674 nan 8.360 nan 0.000 0.449 208 C N 0.447 119.747 119.300 -0.000 0.000 2.425 208 C HA -0.114 4.344 4.460 -0.004 0.000 0.277 208 C C 2.831 177.817 174.990 -0.007 0.000 1.280 208 C CA 1.123 60.137 59.018 -0.006 0.000 1.744 208 C CB -0.939 26.796 27.740 -0.008 0.000 1.989 208 C HN 0.515 nan 8.230 nan 0.000 0.491 209 T N 0.872 115.423 114.554 -0.005 0.000 2.708 209 T HA -0.229 4.118 4.350 -0.004 0.000 0.266 209 T C 1.838 176.537 174.700 -0.001 0.000 1.037 209 T CA 1.740 63.838 62.100 -0.004 0.000 1.146 209 T CB -0.369 68.497 68.868 -0.003 0.000 0.865 209 T HN 0.615 nan 8.240 nan 0.000 0.435 210 M N 0.739 120.339 119.600 0.001 0.000 2.080 210 M HA -0.077 4.400 4.480 -0.004 0.000 0.260 210 M C 2.025 178.327 176.300 0.005 0.000 1.068 210 M CA 1.713 57.016 55.300 0.004 0.000 1.109 210 M CB -0.373 32.230 32.600 0.005 0.000 1.342 210 M HN 0.220 nan 8.290 nan 0.000 0.405 211 L N 0.243 121.467 121.223 0.001 0.000 2.017 211 L HA -0.234 4.104 4.340 -0.004 0.000 0.208 211 L C 2.588 179.458 176.870 0.000 0.000 1.073 211 L CA 0.884 55.724 54.840 -0.000 0.000 0.745 211 L CB -1.015 41.037 42.059 -0.012 0.000 0.894 211 L HN 0.405 nan 8.230 nan 0.000 0.432 212 L N 0.450 121.671 121.223 -0.004 0.000 2.012 212 L HA -0.218 4.119 4.340 -0.004 0.000 0.210 212 L C 2.177 179.049 176.870 0.003 0.000 1.073 212 L CA 1.875 56.713 54.840 -0.003 0.000 0.748 212 L CB -0.828 41.227 42.059 -0.007 0.000 0.891 212 L HN 0.235 nan 8.230 nan 0.000 0.431 213 N N -0.730 117.973 118.700 0.004 0.000 2.364 213 N HA -0.134 4.603 4.740 -0.004 0.000 0.183 213 N C 1.674 177.191 175.510 0.012 0.000 1.022 213 N CA 1.343 54.398 53.050 0.008 0.000 0.883 213 N CB -0.308 38.183 38.487 0.006 0.000 0.965 213 N HN 0.465 nan 8.380 nan 0.000 0.438 214 M N -0.873 118.736 119.600 0.014 0.000 2.619 214 M HA 0.086 4.563 4.480 -0.004 0.000 0.251 214 M C 0.746 177.061 176.300 0.025 0.000 1.106 214 M CA 0.409 55.722 55.300 0.021 0.000 1.086 214 M CB 0.216 32.831 32.600 0.025 0.000 1.465 214 M HN 0.228 nan 8.290 nan 0.000 0.506 215 G N 0.367 109.180 108.800 0.021 0.000 2.132 215 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.228 215 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.228 215 G C -0.159 174.756 174.900 0.026 0.000 1.000 215 G CA -0.411 44.703 45.100 0.024 0.000 0.693 215 G HN 0.475 nan 8.290 nan 0.000 0.515 216 C N 0.559 119.870 119.300 0.019 0.000 2.463 216 C HA 0.564 5.021 4.460 -0.004 0.000 0.380 216 C C 1.366 176.357 174.990 0.001 0.000 1.264 216 C CA -0.283 58.743 59.018 0.012 0.000 2.161 216 C CB 1.118 28.855 27.740 -0.005 0.000 2.515 216 C HN 0.492 nan 8.230 nan 0.000 0.565 217 D N 0.238 120.641 120.400 0.005 0.000 2.394 217 D HA 0.097 4.735 4.640 -0.004 0.000 0.226 217 D C 0.355 176.647 176.300 -0.015 0.000 0.990 217 D CA 1.087 55.086 54.000 -0.002 0.000 0.902 217 D CB 0.625 41.435 40.800 0.016 0.000 1.038 217 D HN 0.541 nan 8.370 nan 0.000 0.499 218 V N -1.210 118.694 119.914 -0.017 0.000 3.007 218 V HA 0.716 4.834 4.120 -0.004 0.000 0.311 218 V C -0.642 175.339 176.094 -0.189 0.000 1.120 218 V CA -1.023 61.255 62.300 -0.037 0.000 0.980 218 V CB 2.605 34.469 31.823 0.069 0.000 1.033 218 V HN -0.178 nan 8.190 nan 0.000 0.429 219 V N 1.801 121.589 119.914 -0.210 0.000 2.709 219 V HA 1.044 5.162 4.120 -0.004 0.000 0.308 219 V C 0.170 176.096 176.094 -0.279 0.000 1.062 219 V CA 0.829 62.919 62.300 -0.351 0.000 0.901 219 V CB 1.510 33.239 31.823 -0.158 0.000 1.003 219 V HN 1.742 nan 8.190 nan 0.000 0.425 220 G N 4.474 113.016 108.800 -0.430 0.000 2.682 220 G HA2 0.504 4.461 3.960 -0.004 0.000 0.303 220 G HA3 0.504 4.461 3.960 -0.004 0.000 0.303 220 G C -0.757 174.239 174.900 0.160 0.000 1.341 220 G CA -0.498 44.622 45.100 0.034 0.000 0.784 220 G HN 0.691 nan 8.290 nan 0.000 0.497 221 M N 1.068 120.867 119.600 0.331 0.000 2.596 221 M HA 0.333 4.810 4.480 -0.004 0.000 0.364 221 M C 0.440 176.996 176.300 0.425 0.000 1.158 221 M CA -0.268 55.246 55.300 0.356 0.000 0.940 221 M CB 0.979 33.805 32.600 0.377 0.000 1.388 221 M HN 0.563 nan 8.290 nan 0.000 0.522 222 S N -2.397 113.552 115.700 0.415 0.000 2.903 222 S HA 0.730 5.197 4.470 -0.004 0.000 0.314 222 S C 0.512 175.158 174.600 0.077 0.000 1.177 222 S CA 0.289 58.633 58.200 0.239 0.000 0.859 222 S CB 1.999 65.345 63.200 0.244 0.000 1.265 222 S HN 0.227 nan 8.310 nan 0.000 0.584 223 T N 0.890 115.403 114.554 -0.068 0.000 13.029 223 T HA -0.231 4.116 4.350 -0.004 0.000 0.417 223 T C 1.272 175.838 174.700 -0.224 0.000 1.457 223 T CA 1.493 63.481 62.100 -0.187 0.000 2.388 223 T CB -2.202 66.429 68.868 -0.394 0.000 2.799 223 T HN 0.705 nan 8.240 nan 0.000 0.661 224 I N 2.479 122.883 120.570 -0.276 0.000 2.208 224 I HA -0.134 4.034 4.170 -0.004 0.000 0.245 224 I C -0.756 175.014 176.117 -0.579 0.000 1.097 224 I CA 2.039 63.026 61.300 -0.523 0.000 1.363 224 I CB -1.133 36.384 38.000 -0.805 0.000 1.051 224 I HN 0.372 nan 8.210 nan 0.000 0.413 225 P HA -0.145 nan 4.420 nan 0.000 0.216 225 P C 1.266 178.454 177.300 -0.186 0.000 1.153 225 P CA 1.398 64.350 63.100 -0.247 0.000 0.848 225 P CB -0.003 31.664 31.700 -0.056 0.000 0.787 226 E N -0.587 119.514 120.200 -0.164 0.000 2.077 226 E HA -0.121 4.226 4.350 -0.004 0.000 0.193 226 E C 1.975 178.495 176.600 -0.133 0.000 0.989 226 E CA 1.040 57.358 56.400 -0.136 0.000 0.800 226 E CB -0.848 28.784 29.700 -0.114 0.000 0.746 226 E HN 0.015 nan 8.360 nan 0.000 0.452 227 V N 0.704 120.525 119.914 -0.156 0.000 2.343 227 V HA -0.234 3.883 4.120 -0.004 0.000 0.247 227 V C 2.262 178.277 176.094 -0.131 0.000 1.051 227 V CA 1.286 63.495 62.300 -0.152 0.000 1.036 227 V CB -0.343 31.387 31.823 -0.154 0.000 0.654 227 V HN 0.150 nan 8.190 nan 0.000 0.451 228 V N -0.064 119.762 119.914 -0.147 0.000 2.295 228 V HA -0.248 3.869 4.120 -0.004 0.000 0.246 228 V C 2.343 178.425 176.094 -0.021 0.000 1.049 228 V CA 1.862 64.123 62.300 -0.066 0.000 1.024 228 V CB -0.534 31.245 31.823 -0.075 0.000 0.648 228 V HN 0.375 nan 8.190 nan 0.000 0.447 229 I N 0.613 121.144 120.570 -0.064 0.000 2.208 229 I HA -0.250 3.918 4.170 -0.004 0.000 0.245 229 I C 2.733 178.849 176.117 -0.001 0.000 1.097 229 I CA 1.997 63.267 61.300 -0.050 0.000 1.363 229 I CB -1.789 36.137 38.000 -0.123 0.000 1.051 229 I HN 0.316 nan 8.210 nan 0.000 0.413 230 A N 1.010 123.804 122.820 -0.043 0.000 1.873 230 A HA -0.224 4.093 4.320 -0.004 0.000 0.218 230 A C 2.386 179.961 177.584 -0.015 0.000 1.193 230 A CA 1.587 53.602 52.037 -0.037 0.000 0.629 230 A CB -0.483 18.478 19.000 -0.065 0.000 0.826 230 A HN 0.254 nan 8.150 nan 0.000 0.447 231 R N -0.919 119.568 120.500 -0.021 0.000 2.092 231 R HA -0.104 4.233 4.340 -0.004 0.000 0.231 231 R C 2.130 178.453 176.300 0.038 0.000 1.119 231 R CA 1.403 57.495 56.100 -0.014 0.000 0.970 231 R CB -1.266 29.012 30.300 -0.036 0.000 0.864 231 R HN 0.868 nan 8.270 nan 0.000 0.440 232 H N 0.592 119.652 119.070 -0.017 0.000 2.352 232 H HA -0.126 4.427 4.556 -0.004 0.000 0.299 232 H C 1.196 176.542 175.328 0.030 0.000 1.097 232 H CA 1.974 58.027 56.048 0.008 0.000 1.311 232 H CB 0.242 30.006 29.762 0.003 0.000 1.377 232 H HN 0.326 nan 8.280 nan 0.000 0.504 233 C N -0.450 118.862 119.300 0.019 0.000 2.614 233 C HA 0.573 5.031 4.460 -0.004 0.000 0.299 233 C C 1.542 176.532 174.990 0.001 0.000 1.293 233 C CA 0.182 59.207 59.018 0.012 0.000 1.713 233 C CB -0.733 27.091 27.740 0.139 0.000 1.890 233 C HN 0.738 nan 8.230 nan 0.000 0.602 234 G N 1.525 110.313 108.800 -0.020 0.000 2.176 234 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.252 234 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.252 234 G C -0.237 174.656 174.900 -0.011 0.000 1.024 234 G CA 0.306 45.394 45.100 -0.020 0.000 0.755 234 G HN 0.749 nan 8.290 nan 0.000 0.507 235 I N 0.662 121.226 120.570 -0.010 0.000 2.342 235 I HA 0.211 4.379 4.170 -0.004 0.000 0.291 235 I C 1.034 177.135 176.117 -0.027 0.000 1.010 235 I CA -0.568 60.724 61.300 -0.013 0.000 1.308 235 I CB 1.059 39.052 38.000 -0.012 0.000 1.400 235 I HN 0.173 nan 8.210 nan 0.000 0.488 236 Q N 4.189 123.976 119.800 -0.023 0.000 2.392 236 Q HA 0.339 4.676 4.340 -0.004 0.000 0.262 236 Q C -0.892 175.095 176.000 -0.022 0.000 1.003 236 Q CA -0.160 55.627 55.803 -0.026 0.000 0.888 236 Q CB 1.667 30.395 28.738 -0.017 0.000 1.260 236 Q HN 0.419 nan 8.270 nan 0.000 0.435 237 V N 3.022 122.918 119.914 -0.030 0.000 2.604 237 V HA 0.496 4.613 4.120 -0.004 0.000 0.305 237 V C -1.033 175.129 176.094 0.114 0.000 1.043 237 V CA -0.760 61.534 62.300 -0.011 0.000 0.888 237 V CB 1.422 33.163 31.823 -0.137 0.000 0.995 237 V HN 0.649 nan 8.190 nan 0.000 0.429 238 F N 3.709 123.637 119.950 -0.037 0.000 2.518 238 F HA 0.854 5.379 4.527 -0.004 0.000 0.323 238 F C -0.164 175.635 175.800 -0.001 0.000 1.129 238 F CA -0.349 57.631 58.000 -0.034 0.000 0.920 238 F CB 1.485 40.372 39.000 -0.188 0.000 1.160 238 F HN 0.632 nan 8.300 nan 0.000 0.440 239 A N 5.299 127.688 122.820 -0.718 0.000 2.422 239 A HA 0.814 5.131 4.320 -0.004 0.000 0.302 239 A C -2.054 175.116 177.584 -0.689 0.000 1.041 239 A CA -0.676 51.050 52.037 -0.518 0.000 0.708 239 A CB 1.709 20.640 19.000 -0.114 0.000 1.257 239 A HN 0.645 nan 8.150 nan 0.000 0.414 240 V N 1.225 120.891 119.914 -0.414 0.000 2.709 240 V HA 0.560 4.678 4.120 -0.004 0.000 0.308 240 V C 0.108 176.231 176.094 0.047 0.000 1.062 240 V CA -0.584 61.630 62.300 -0.143 0.000 0.901 240 V CB 2.195 34.038 31.823 0.034 0.000 1.003 240 V HN 0.883 nan 8.190 nan 0.000 0.425 241 S N 3.950 119.736 115.700 0.144 0.000 2.480 241 S HA 0.591 5.058 4.470 -0.004 0.000 0.286 241 S C -0.484 174.298 174.600 0.303 0.000 1.180 241 S CA -0.352 57.976 58.200 0.214 0.000 1.075 241 S CB 1.217 64.570 63.200 0.255 0.000 0.996 241 S HN 0.579 nan 8.310 nan 0.000 0.487 242 L N 5.319 126.712 121.223 0.283 0.000 2.281 242 L HA 0.401 4.738 4.340 -0.004 0.000 0.285 242 L C -0.573 176.387 176.870 0.150 0.000 1.074 242 L CA -0.118 54.882 54.840 0.267 0.000 0.817 242 L CB 0.712 42.916 42.059 0.240 0.000 1.168 242 L HN 0.423 nan 8.230 nan 0.000 0.434 243 V N 5.392 125.355 119.914 0.082 0.000 2.390 243 V HA 0.099 4.217 4.120 -0.004 0.000 0.260 243 V C 1.305 177.403 176.094 0.008 0.000 1.043 243 V CA 0.688 63.008 62.300 0.033 0.000 1.047 243 V CB -0.040 31.772 31.823 -0.018 0.000 1.066 243 V HN 1.003 nan 8.190 nan 0.000 0.481 244 T N 0.861 115.431 114.554 0.027 0.000 3.069 244 T HA 0.195 4.542 4.350 -0.004 0.000 0.252 244 T C 0.365 175.046 174.700 -0.033 0.000 1.053 244 T CA 0.074 62.176 62.100 0.004 0.000 0.964 244 T CB -0.356 68.533 68.868 0.036 0.000 1.005 244 T HN 0.773 nan 8.240 nan 0.000 0.532 245 N N -0.177 118.499 118.700 -0.039 0.000 2.636 245 N HA 0.431 5.168 4.740 -0.004 0.000 0.261 245 N C -1.593 173.879 175.510 -0.065 0.000 1.195 245 N CA -1.125 51.879 53.050 -0.077 0.000 0.902 245 N CB 0.909 39.312 38.487 -0.139 0.000 1.627 245 N HN -0.143 nan 8.380 nan 0.000 0.491 246 I N 1.672 122.200 120.570 -0.070 0.000 2.312 246 I HA 0.210 4.377 4.170 -0.004 0.000 0.291 246 I C 0.330 176.409 176.117 -0.063 0.000 1.031 246 I CA -0.285 60.978 61.300 -0.061 0.000 1.293 246 I CB 0.454 38.421 38.000 -0.056 0.000 1.403 246 I HN 0.635 nan 8.210 nan 0.000 0.484 247 S N 5.319 120.988 115.700 -0.052 0.000 2.563 247 S HA 0.117 4.585 4.470 -0.004 0.000 0.294 247 S C 0.337 174.911 174.600 -0.044 0.000 1.279 247 S CA -0.467 57.705 58.200 -0.047 0.000 1.069 247 S CB 0.590 63.771 63.200 -0.032 0.000 0.828 247 S HN 0.351 nan 8.310 nan 0.000 0.497 248 V N 5.681 125.567 119.914 -0.045 0.000 2.432 248 V HA 0.134 4.252 4.120 -0.004 0.000 0.271 248 V C 0.964 177.043 176.094 -0.025 0.000 1.046 248 V CA -0.013 62.265 62.300 -0.037 0.000 0.945 248 V CB 0.665 32.463 31.823 -0.041 0.000 0.992 248 V HN 0.825 nan 8.190 nan 0.000 0.471 249 L N 2.200 123.410 121.223 -0.021 0.000 2.554 249 L HA 0.338 4.675 4.340 -0.004 0.000 0.225 249 L C 0.026 176.888 176.870 -0.012 0.000 1.104 249 L CA 0.303 55.133 54.840 -0.015 0.000 0.866 249 L CB 0.169 42.219 42.059 -0.014 0.000 1.047 249 L HN 0.544 nan 8.230 nan 0.000 0.468 250 D N -0.181 120.211 120.400 -0.014 0.000 2.217 250 D HA 0.191 4.828 4.640 -0.004 0.000 0.243 250 D C 1.112 177.406 176.300 -0.012 0.000 1.054 250 D CA -0.168 53.825 54.000 -0.012 0.000 0.838 250 D CB 2.437 43.230 40.800 -0.013 0.000 1.162 250 D HN -0.209 nan 8.370 nan 0.000 0.472 251 V N 0.171 120.079 119.914 -0.009 0.000 2.759 251 V HA -0.051 4.067 4.120 -0.004 0.000 0.256 251 V C 0.768 176.856 176.094 -0.009 0.000 1.080 251 V CA 0.919 63.215 62.300 -0.008 0.000 1.101 251 V CB -0.435 31.385 31.823 -0.005 0.000 0.698 251 V HN 0.348 nan 8.190 nan 0.000 0.477 252 E N 1.952 122.146 120.200 -0.009 0.000 2.232 252 E HA 0.470 4.817 4.350 -0.004 0.000 0.296 252 E C -0.304 176.289 176.600 -0.012 0.000 1.372 252 E CA 0.137 56.532 56.400 -0.009 0.000 1.527 252 E CB 0.420 30.116 29.700 -0.008 0.000 1.424 252 E HN 0.605 nan 8.360 nan 0.000 0.485 253 S N 0.353 116.045 115.700 -0.014 0.000 2.536 253 S HA 0.200 4.667 4.470 -0.004 0.000 0.271 253 S C 0.164 174.752 174.600 -0.019 0.000 1.134 253 S CA -0.799 57.390 58.200 -0.017 0.000 0.897 253 S CB 1.928 65.115 63.200 -0.021 0.000 1.094 253 S HN 0.080 nan 8.310 nan 0.000 0.473 254 D N 1.172 121.560 120.400 -0.020 0.000 2.077 254 D HA -0.024 4.614 4.640 -0.004 0.000 0.196 254 D C 0.836 177.119 176.300 -0.028 0.000 0.986 254 D CA 0.579 54.566 54.000 -0.021 0.000 0.829 254 D CB -0.135 40.652 40.800 -0.021 0.000 0.983 254 D HN 0.400 nan 8.370 nan 0.000 0.453 255 L N 1.484 122.686 121.223 -0.034 0.000 2.706 255 L HA -0.094 4.243 4.340 -0.004 0.000 0.282 255 L C -0.005 176.832 176.870 -0.055 0.000 1.219 255 L CA 0.436 55.248 54.840 -0.046 0.000 0.935 255 L CB -0.048 41.981 42.059 -0.050 0.000 1.204 255 L HN 0.075 nan 8.230 nan 0.000 0.491 256 K N 5.306 125.668 120.400 -0.065 0.000 2.426 256 K HA 0.624 4.942 4.320 -0.004 0.000 0.254 256 K C -2.701 173.818 176.600 -0.135 0.000 0.936 256 K CA -2.034 54.207 56.287 -0.076 0.000 0.801 256 K CB 1.275 33.750 32.500 -0.042 0.000 1.139 256 K HN 0.209 nan 8.250 nan 0.000 0.424 257 P HA 0.009 nan 4.420 nan 0.000 0.266 257 P C -1.417 175.641 177.300 -0.404 0.000 1.195 257 P CA -0.086 62.723 63.100 -0.486 0.000 0.768 257 P CB 0.284 31.429 31.700 -0.924 0.000 0.838 258 N N -0.930 117.578 118.700 -0.320 0.000 2.406 258 N HA 0.139 4.877 4.740 -0.004 0.000 0.283 258 N C 0.165 175.715 175.510 0.068 0.000 1.074 258 N CA -0.746 52.285 53.050 -0.032 0.000 0.916 258 N CB 0.510 38.991 38.487 -0.011 0.000 1.639 258 N HN 0.244 nan 8.380 nan 0.000 0.485 259 H N 0.538 119.700 119.070 0.154 0.000 2.489 259 H HA -0.042 4.511 4.556 -0.005 0.000 0.295 259 H C 1.300 176.660 175.328 0.054 0.000 1.082 259 H CA 1.888 58.024 56.048 0.147 0.000 1.295 259 H CB 0.378 30.212 29.762 0.120 0.000 1.380 259 H HN 0.785 nan 8.280 nan 0.000 0.548 260 E N 0.722 120.916 120.200 -0.009 0.000 2.038 260 E HA -0.157 4.191 4.350 -0.004 0.000 0.195 260 E C 2.109 178.642 176.600 -0.111 0.000 1.000 260 E CA 1.750 58.105 56.400 -0.076 0.000 0.803 260 E CB -0.088 29.599 29.700 -0.022 0.000 0.750 260 E HN 0.649 nan 8.360 nan 0.000 0.448 261 E N -0.570 119.580 120.200 -0.084 0.000 2.153 261 E HA -0.137 4.210 4.350 -0.004 0.000 0.194 261 E C 2.123 178.664 176.600 -0.099 0.000 0.988 261 E CA 1.014 57.363 56.400 -0.085 0.000 0.811 261 E CB 0.056 29.707 29.700 -0.081 0.000 0.746 261 E HN 0.124 nan 8.360 nan 0.000 0.466 262 V N 1.586 121.432 119.914 -0.115 0.000 2.287 262 V HA -0.288 3.829 4.120 -0.004 0.000 0.248 262 V C 2.341 178.345 176.094 -0.150 0.000 1.053 262 V CA 1.580 63.819 62.300 -0.101 0.000 1.027 262 V CB -0.430 31.373 31.823 -0.033 0.000 0.646 262 V HN 0.287 nan 8.190 nan 0.000 0.447 263 L N -0.252 120.808 121.223 -0.272 0.000 2.046 263 L HA -0.170 4.167 4.340 -0.004 0.000 0.208 263 L C 2.756 179.560 176.870 -0.110 0.000 1.077 263 L CA 1.567 56.278 54.840 -0.215 0.000 0.747 263 L CB -0.844 41.062 42.059 -0.256 0.000 0.896 263 L HN 0.377 nan 8.230 nan 0.000 0.432 264 A N -0.251 122.510 122.820 -0.098 0.000 1.873 264 A HA -0.250 4.068 4.320 -0.004 0.000 0.218 264 A C 2.356 179.908 177.584 -0.053 0.000 1.193 264 A CA 2.601 54.599 52.037 -0.065 0.000 0.629 264 A CB -1.087 17.877 19.000 -0.060 0.000 0.826 264 A HN 0.400 nan 8.150 nan 0.000 0.447 265 T N -0.279 114.242 114.554 -0.055 0.000 2.720 265 T HA -0.067 4.280 4.350 -0.004 0.000 0.268 265 T C 1.952 176.637 174.700 -0.024 0.000 1.037 265 T CA 1.577 63.651 62.100 -0.042 0.000 1.144 265 T CB -0.718 68.125 68.868 -0.042 0.000 0.864 265 T HN 0.625 nan 8.240 nan 0.000 0.444 266 G N 1.153 109.941 108.800 -0.020 0.000 2.446 266 G HA2 -0.081 3.876 3.960 -0.004 0.000 0.217 266 G HA3 -0.081 3.876 3.960 -0.004 0.000 0.217 266 G C 1.858 176.756 174.900 -0.003 0.000 1.168 266 G CA 0.939 46.041 45.100 0.004 0.000 0.771 266 G HN 0.585 nan 8.290 nan 0.000 0.551 267 A N 0.356 123.163 122.820 -0.022 0.000 1.940 267 A HA -0.118 4.199 4.320 -0.004 0.000 0.219 267 A C 2.354 179.929 177.584 -0.015 0.000 1.176 267 A CA 1.954 53.978 52.037 -0.021 0.000 0.631 267 A CB -0.380 18.602 19.000 -0.030 0.000 0.814 267 A HN 0.477 nan 8.150 nan 0.000 0.446 268 Q N -1.433 118.356 119.800 -0.018 0.000 2.172 268 Q HA -0.017 4.320 4.340 -0.004 0.000 0.200 268 Q C 1.667 177.662 176.000 -0.008 0.000 0.964 268 Q CA 0.712 56.503 55.803 -0.019 0.000 0.855 268 Q CB -0.022 28.698 28.738 -0.031 0.000 0.918 268 Q HN 0.424 nan 8.270 nan 0.000 0.444 269 R N -0.330 120.177 120.500 0.012 0.000 2.362 269 R HA 0.248 4.585 4.340 -0.004 0.000 0.227 269 R C 1.689 178.053 176.300 0.107 0.000 0.905 269 R CA 0.443 56.580 56.100 0.061 0.000 1.067 269 R CB 0.223 30.560 30.300 0.061 0.000 1.078 269 R HN 0.144 nan 8.270 nan 0.000 0.516 270 A N 1.312 124.161 122.820 0.048 0.000 1.908 270 A HA -0.226 4.091 4.320 -0.004 0.000 0.218 270 A C 2.066 179.655 177.584 0.009 0.000 1.181 270 A CA 1.721 53.769 52.037 0.019 0.000 0.627 270 A CB -0.290 18.707 19.000 -0.005 0.000 0.818 270 A HN 0.394 nan 8.150 nan 0.000 0.445 271 E N -0.669 119.537 120.200 0.010 0.000 2.051 271 E HA -0.204 4.144 4.350 -0.004 0.000 0.192 271 E C 1.915 178.515 176.600 0.000 0.000 0.991 271 E CA 1.444 57.845 56.400 0.001 0.000 0.799 271 E CB -0.226 29.471 29.700 -0.004 0.000 0.748 271 E HN 0.438 nan 8.360 nan 0.000 0.449 272 L N 0.674 121.899 121.223 0.002 0.000 2.093 272 L HA -0.072 4.266 4.340 -0.004 0.000 0.208 272 L C 2.364 179.211 176.870 -0.039 0.000 1.085 272 L CA 1.712 56.510 54.840 -0.071 0.000 0.755 272 L CB -0.403 41.604 42.059 -0.085 0.000 0.904 272 L HN 0.297 nan 8.230 nan 0.000 0.435 273 M N -1.241 118.398 119.600 0.065 0.000 2.175 273 M HA -0.228 4.249 4.480 -0.004 0.000 0.264 273 M C 2.321 178.625 176.300 0.007 0.000 1.063 273 M CA 1.810 57.111 55.300 0.002 0.000 1.119 273 M CB -0.135 32.451 32.600 -0.022 0.000 1.377 273 M HN 0.513 nan 8.290 nan 0.000 0.415 274 Q N -0.692 119.089 119.800 -0.031 0.000 2.030 274 Q HA -0.232 4.106 4.340 -0.004 0.000 0.204 274 Q C 2.007 178.080 176.000 0.121 0.000 0.986 274 Q CA 2.386 58.190 55.803 0.001 0.000 0.843 274 Q CB -0.305 28.428 28.738 -0.009 0.000 0.904 274 Q HN 0.546 nan 8.270 nan 0.000 0.420 275 S N -0.361 115.403 115.700 0.106 0.000 2.365 275 S HA -0.198 4.269 4.470 -0.004 0.000 0.225 275 S C 1.462 176.236 174.600 0.290 0.000 1.039 275 S CA 1.475 59.762 58.200 0.145 0.000 1.033 275 S CB -0.665 62.582 63.200 0.077 0.000 0.887 275 S HN 0.687 nan 8.310 nan 0.000 0.447 276 W N 1.204 122.561 121.300 0.096 0.000 2.335 276 W HA -0.069 4.588 4.660 -0.004 0.000 0.311 276 W C 1.735 178.395 176.519 0.236 0.000 1.213 276 W CA 1.092 58.580 57.345 0.239 0.000 1.274 276 W CB -1.248 28.317 29.460 0.176 0.000 1.148 276 W HN 0.375 nan 8.180 nan 0.000 0.498 277 F N 0.973 120.944 119.950 0.035 0.000 2.102 277 F HA -0.155 4.369 4.527 -0.004 0.000 0.298 277 F C 2.410 178.169 175.800 -0.069 0.000 1.105 277 F CA 2.153 60.077 58.000 -0.127 0.000 1.239 277 F CB -1.126 37.827 39.000 -0.077 0.000 0.991 277 F HN -0.045 nan 8.300 nan 0.000 0.474 278 E N -0.138 120.178 120.200 0.193 0.000 2.085 278 E HA -0.234 4.113 4.350 -0.004 0.000 0.194 278 E C 2.099 178.738 176.600 0.066 0.000 0.994 278 E CA 1.407 57.869 56.400 0.104 0.000 0.801 278 E CB -0.175 29.586 29.700 0.102 0.000 0.743 278 E HN 0.379 nan 8.360 nan 0.000 0.453 279 K N 0.321 120.788 120.400 0.113 0.000 2.103 279 K HA -0.048 4.270 4.320 -0.004 0.000 0.204 279 K C 2.106 178.716 176.600 0.017 0.000 1.052 279 K CA 0.701 57.048 56.287 0.100 0.000 0.945 279 K CB 0.014 32.633 32.500 0.200 0.000 0.722 279 K HN 0.082 nan 8.250 nan 0.000 0.443 280 I N 1.064 121.591 120.570 -0.071 0.000 2.142 280 I HA -0.307 3.860 4.170 -0.004 0.000 0.240 280 I C 2.185 178.176 176.117 -0.210 0.000 1.078 280 I CA 1.355 62.509 61.300 -0.243 0.000 1.343 280 I CB -0.256 37.385 38.000 -0.598 0.000 1.046 280 I HN 0.110 nan 8.210 nan 0.000 0.405 281 I N 0.561 121.022 120.570 -0.182 0.000 2.208 281 I HA -0.340 3.827 4.170 -0.004 0.000 0.245 281 I C 2.658 178.729 176.117 -0.077 0.000 1.097 281 I CA 1.609 62.832 61.300 -0.129 0.000 1.363 281 I CB -0.438 37.518 38.000 -0.074 0.000 1.051 281 I HN 0.351 nan 8.210 nan 0.000 0.413 282 E N 1.589 121.762 120.200 -0.045 0.000 2.130 282 E HA -0.248 4.099 4.350 -0.004 0.000 0.196 282 E C 1.432 178.011 176.600 -0.034 0.000 0.998 282 E CA 1.321 57.706 56.400 -0.023 0.000 0.806 282 E CB 0.104 29.804 29.700 0.000 0.000 0.738 282 E HN 0.443 nan 8.360 nan 0.000 0.459 283 K N 0.405 120.774 120.400 -0.053 0.000 2.446 283 K HA 0.199 4.516 4.320 -0.004 0.000 0.203 283 K C -0.014 176.542 176.600 -0.074 0.000 1.027 283 K CA -0.237 56.018 56.287 -0.054 0.000 1.166 283 K CB 0.365 32.836 32.500 -0.048 0.000 0.869 283 K HN 0.174 nan 8.250 nan 0.000 0.504 284 L N 2.745 123.916 121.223 -0.086 0.000 2.416 284 L HA 0.120 4.458 4.340 -0.004 0.000 0.272 284 L C -1.956 174.879 176.870 -0.059 0.000 1.161 284 L CA -1.652 53.133 54.840 -0.091 0.000 0.845 284 L CB 0.060 42.058 42.059 -0.102 0.000 1.119 284 L HN -0.052 nan 8.230 nan 0.000 0.464 285 P HA 0.274 nan 4.420 nan 0.000 0.312 285 P C -0.306 176.977 177.300 -0.029 0.000 1.308 285 P CA -0.521 62.557 63.100 -0.037 0.000 0.743 285 P CB 0.465 32.144 31.700 -0.035 0.000 1.364 286 K N -3.156 117.231 120.400 -0.021 0.000 3.596 286 K HA -0.194 4.124 4.320 -0.004 0.000 0.295 286 K C 0.302 176.894 176.600 -0.013 0.000 1.230 286 K CA 1.774 58.051 56.287 -0.016 0.000 1.029 286 K CB -1.305 31.185 32.500 -0.016 0.000 1.303 286 K HN 0.559 nan 8.250 nan 0.000 0.442 287 D N 0.000 120.391 120.400 -0.015 0.000 6.856 287 D HA 0.000 4.637 4.640 -0.004 0.000 0.175 287 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 287 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683