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 2j01_1_D DATA FIRST_RESID 2 DATA SEQUENCE AVKKFKPYTP SRRFMTVADF SEITKTEPEK SLVKPLKKTG GRNNQGRITV DATA SEQUENCE RFRGGGHKRL YRIIDFKRWD KVGIPAKVAA IEYDPNRSAR IALLHYVDGE DATA SEQUENCE KRYIIAPDGL QVGQQVVAGP DAPIQVGNAL PLRFIPVGTV VHAVELEPKK DATA SEQUENCE GAKLARAAGT SAQIQGREGD YVILRLPSGE LRKVHGECYA TVGAVGNADH DATA SEQUENCE KNIVLGKAGR SRWLGRRPHV RGAAMNPVDH PHGGGEGRAP RGRPPASPWG DATA SEQUENCE WQTKGLKTRK RRKPSSRFII AR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.545 177.584 -0.066 0.000 1.274 2 A CA 0.000 52.007 52.037 -0.051 0.000 0.836 2 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 3 V N 0.871 120.729 119.914 -0.093 0.000 3.524 3 V HA -0.112 4.008 4.120 0.000 0.000 0.504 3 V C -0.631 175.393 176.094 -0.115 0.000 0.682 3 V CA 1.292 63.530 62.300 -0.104 0.000 2.055 3 V CB -0.348 31.431 31.823 -0.073 0.000 2.484 3 V HN 0.825 nan 8.190 nan 0.000 0.508 4 K N 3.944 124.253 120.400 -0.152 0.000 2.207 4 K HA 0.789 5.109 4.320 0.000 0.000 0.255 4 K C -0.556 175.827 176.600 -0.361 0.000 0.941 4 K CA -1.041 55.096 56.287 -0.249 0.000 0.825 4 K CB 2.290 34.616 32.500 -0.290 0.000 1.119 4 K HN 0.465 nan 8.250 nan 0.000 0.430 5 K N 0.835 120.995 120.400 -0.399 0.000 2.393 5 K HA 0.643 4.963 4.320 0.000 0.000 0.241 5 K C -1.092 175.115 176.600 -0.655 0.000 1.055 5 K CA -0.448 55.649 56.287 -0.316 0.000 0.951 5 K CB 0.678 33.126 32.500 -0.088 0.000 1.285 5 K HN 0.353 nan 8.250 nan 0.000 0.500 6 F N -0.195 119.774 119.950 0.032 0.000 2.619 6 F HA 0.406 4.933 4.527 0.000 0.000 0.308 6 F C -0.305 175.511 175.800 0.027 0.000 1.097 6 F CA -1.109 56.925 58.000 0.057 0.000 0.953 6 F CB 1.451 40.442 39.000 -0.015 0.000 1.287 6 F HN 0.067 nan 8.300 nan 0.000 0.446 7 K N 3.037 123.619 120.400 0.305 0.000 2.355 7 K HA 0.178 4.498 4.320 0.000 0.000 0.270 7 K C -2.007 174.658 176.600 0.110 0.000 1.003 7 K CA -1.389 55.018 56.287 0.200 0.000 0.957 7 K CB 0.403 33.043 32.500 0.233 0.000 0.939 7 K HN 0.267 nan 8.250 nan 0.000 0.482 8 P HA -0.110 nan 4.420 nan 0.000 0.290 8 P C -0.271 176.983 177.300 -0.077 0.000 1.584 8 P CA 0.372 63.394 63.100 -0.131 0.000 0.813 8 P CB -0.699 30.916 31.700 -0.142 0.000 1.775 9 Y N -1.334 118.958 120.300 -0.014 0.000 2.751 9 Y HA 0.175 4.725 4.550 0.000 0.000 0.310 9 Y C 0.648 176.528 175.900 -0.034 0.000 1.176 9 Y CA -0.028 58.063 58.100 -0.015 0.000 1.360 9 Y CB -0.911 37.553 38.460 0.008 0.000 0.999 9 Y HN 0.107 nan 8.280 nan 0.000 0.532 10 T N -0.655 113.809 114.554 -0.150 0.000 3.128 10 T HA 0.299 4.649 4.350 0.000 0.000 0.363 10 T C -3.302 171.271 174.700 -0.212 0.000 1.610 10 T CA -1.530 60.488 62.100 -0.137 0.000 1.126 10 T CB 1.937 70.721 68.868 -0.140 0.000 1.416 10 T HN -0.081 nan 8.240 nan 0.000 0.480 11 P HA 0.184 nan 4.420 nan 0.000 0.274 11 P C 0.854 178.036 177.300 -0.197 0.000 1.264 11 P CA 1.322 64.308 63.100 -0.190 0.000 0.795 11 P CB 0.527 32.155 31.700 -0.120 0.000 1.064 12 S N -1.520 114.074 115.700 -0.175 0.000 2.443 12 S HA -0.305 4.165 4.470 0.000 0.000 0.241 12 S C 1.265 175.760 174.600 -0.175 0.000 1.257 12 S CA 1.670 59.799 58.200 -0.118 0.000 1.628 12 S CB -2.083 61.052 63.200 -0.108 0.000 2.116 12 S HN 0.726 nan 8.310 nan 0.000 0.638 13 R N 1.211 121.544 120.500 -0.278 0.000 2.509 13 R HA 0.390 4.730 4.340 0.000 0.000 0.300 13 R C 1.836 177.941 176.300 -0.326 0.000 0.985 13 R CA 0.311 56.180 56.100 -0.384 0.000 1.092 13 R CB 0.161 30.094 30.300 -0.612 0.000 1.237 13 R HN 0.654 nan 8.270 nan 0.000 0.546 14 R N -1.160 119.136 120.500 -0.340 0.000 2.223 14 R HA 0.146 4.486 4.340 0.000 0.000 0.198 14 R C 0.496 176.615 176.300 -0.303 0.000 0.984 14 R CA 1.320 57.183 56.100 -0.394 0.000 1.018 14 R CB -0.017 29.903 30.300 -0.633 0.000 0.945 14 R HN 0.223 nan 8.270 nan 0.000 0.479 15 F N -0.712 119.218 119.950 -0.033 0.000 2.637 15 F HA 0.332 4.859 4.527 -0.000 0.000 0.284 15 F C 1.135 176.945 175.800 0.016 0.000 1.105 15 F CA -0.942 57.051 58.000 -0.011 0.000 1.356 15 F CB 0.126 39.105 39.000 -0.035 0.000 1.096 15 F HN -0.073 nan 8.300 nan 0.000 0.616 16 M N 1.811 121.511 119.600 0.167 0.000 2.216 16 M HA -0.066 4.414 4.480 0.000 0.000 0.328 16 M C -0.067 176.406 176.300 0.287 0.000 1.062 16 M CA 1.167 56.535 55.300 0.114 0.000 1.012 16 M CB 0.393 32.942 32.600 -0.086 0.000 1.622 16 M HN 0.085 nan 8.290 nan 0.000 0.448 17 T N 4.456 119.164 114.554 0.258 0.000 3.237 17 T HA 0.457 4.807 4.350 0.000 0.000 0.319 17 T C -1.364 173.461 174.700 0.208 0.000 1.037 17 T CA -0.802 61.459 62.100 0.269 0.000 1.048 17 T CB 0.998 69.934 68.868 0.113 0.000 1.081 17 T HN 0.513 nan 8.240 nan 0.000 0.455 18 V N 4.569 124.634 119.914 0.253 0.000 2.644 18 V HA 0.814 4.934 4.120 0.000 0.000 0.295 18 V C 1.087 177.162 176.094 -0.031 0.000 1.053 18 V CA -0.162 62.242 62.300 0.173 0.000 0.987 18 V CB 1.296 33.313 31.823 0.325 0.000 1.006 18 V HN 1.218 nan 8.190 nan 0.000 0.472 19 A N 4.182 126.924 122.820 -0.129 0.000 2.406 19 A HA 0.252 4.572 4.320 0.000 0.000 0.243 19 A C 0.175 177.393 177.584 -0.610 0.000 1.082 19 A CA -0.149 51.703 52.037 -0.309 0.000 0.786 19 A CB 0.119 18.950 19.000 -0.282 0.000 1.029 19 A HN 0.907 nan 8.150 nan 0.000 0.495 20 D N 0.615 120.738 120.400 -0.462 0.000 2.198 20 D HA 0.355 4.995 4.640 0.000 0.000 0.245 20 D C -1.158 174.880 176.300 -0.437 0.000 1.079 20 D CA -0.208 53.554 54.000 -0.397 0.000 0.854 20 D CB 0.549 41.252 40.800 -0.162 0.000 1.148 20 D HN 0.337 nan 8.370 nan 0.000 0.456 21 F N 2.599 122.596 119.950 0.079 0.000 2.975 21 F HA 0.087 4.614 4.527 0.000 0.000 0.311 21 F C 2.053 177.888 175.800 0.059 0.000 1.239 21 F CA -0.724 57.330 58.000 0.091 0.000 1.282 21 F CB 0.412 39.482 39.000 0.117 0.000 1.071 21 F HN 0.320 nan 8.300 nan 0.000 0.516 22 S N -0.156 115.624 115.700 0.134 0.000 2.380 22 S HA -0.150 4.321 4.470 0.000 0.000 0.213 22 S C 0.936 175.593 174.600 0.094 0.000 1.037 22 S CA 0.800 59.056 58.200 0.093 0.000 1.034 22 S CB -0.450 62.775 63.200 0.041 0.000 1.022 22 S HN 0.479 nan 8.310 nan 0.000 0.418 23 E N 1.436 121.681 120.200 0.074 0.000 2.261 23 E HA 0.253 4.603 4.350 0.000 0.000 0.308 23 E C -0.713 175.936 176.600 0.083 0.000 1.400 23 E CA -0.154 56.283 56.400 0.061 0.000 1.542 23 E CB 0.031 29.753 29.700 0.036 0.000 1.369 23 E HN 0.332 nan 8.360 nan 0.000 0.493 24 I N 2.485 123.123 120.570 0.113 0.000 2.886 24 I HA 0.009 4.179 4.170 0.000 0.000 0.311 24 I C 0.101 176.268 176.117 0.083 0.000 1.287 24 I CA -0.105 61.274 61.300 0.132 0.000 0.995 24 I CB -0.189 37.950 38.000 0.232 0.000 1.962 24 I HN 0.126 nan 8.210 nan 0.000 0.586 25 T N 4.300 118.885 114.554 0.051 0.000 1.850 25 T HA -0.236 4.114 4.350 0.000 0.000 0.500 25 T C 0.651 175.363 174.700 0.020 0.000 1.020 25 T CA 0.393 62.507 62.100 0.023 0.000 2.773 25 T CB -0.388 68.481 68.868 0.002 0.000 1.382 25 T HN 0.583 nan 8.240 nan 0.000 0.375 26 K N 4.360 124.769 120.400 0.014 0.000 1.799 26 K HA 0.064 4.384 4.320 0.000 0.000 0.215 26 K C 0.940 177.540 176.600 0.001 0.000 1.147 26 K CA 0.855 57.147 56.287 0.008 0.000 1.360 26 K CB -0.530 31.972 32.500 0.005 0.000 0.959 26 K HN 0.552 nan 8.250 nan 0.000 0.292 27 T N 0.084 114.640 114.554 0.003 0.000 3.431 27 T HA 0.094 4.444 4.350 0.000 0.000 0.207 27 T C -0.030 174.668 174.700 -0.004 0.000 0.979 27 T CA 0.587 62.689 62.100 0.002 0.000 1.141 27 T CB 0.263 69.138 68.868 0.011 0.000 1.278 27 T HN 0.702 nan 8.240 nan 0.000 0.334 28 E N 0.028 120.223 120.200 -0.007 0.000 3.972 28 E HA -0.110 4.240 4.350 0.000 0.000 0.180 28 E C -2.171 174.414 176.600 -0.025 0.000 1.132 28 E CA 0.796 57.172 56.400 -0.040 0.000 2.479 28 E CB -2.284 27.383 29.700 -0.055 0.000 1.716 28 E HN 0.504 nan 8.360 nan 0.000 0.480 29 P HA 0.124 nan 4.420 nan 0.000 0.276 29 P C -0.437 176.889 177.300 0.042 0.000 1.235 29 P CA 0.369 63.471 63.100 0.004 0.000 0.772 29 P CB 0.710 32.411 31.700 0.002 0.000 0.871 30 E N 2.018 122.251 120.200 0.055 0.000 2.418 30 E HA -0.017 4.333 4.350 0.000 0.000 0.261 30 E C 0.194 176.874 176.600 0.135 0.000 1.070 30 E CA 0.022 56.493 56.400 0.120 0.000 0.931 30 E CB 0.463 30.201 29.700 0.063 0.000 0.954 30 E HN 0.339 nan 8.360 nan 0.000 0.439 31 K N 1.620 122.164 120.400 0.239 0.000 2.219 31 K HA 0.066 4.386 4.320 0.000 0.000 0.280 31 K C 0.128 176.822 176.600 0.157 0.000 1.104 31 K CA -0.064 56.319 56.287 0.160 0.000 0.925 31 K CB 0.184 32.747 32.500 0.104 0.000 1.261 31 K HN 0.402 nan 8.250 nan 0.000 0.445 32 S N 3.983 119.735 115.700 0.086 0.000 2.586 32 S HA 0.054 4.524 4.470 0.000 0.000 0.256 32 S C 0.907 175.544 174.600 0.062 0.000 1.392 32 S CA 0.781 59.018 58.200 0.061 0.000 0.983 32 S CB -0.021 63.201 63.200 0.036 0.000 0.897 32 S HN 0.719 nan 8.310 nan 0.000 0.566 33 L N -1.130 120.120 121.223 0.045 0.000 4.852 33 L HA -0.193 4.147 4.340 0.000 0.000 0.053 33 L C 0.861 177.763 176.870 0.053 0.000 3.733 33 L CA 1.120 55.982 54.840 0.037 0.000 1.057 33 L CB -1.897 40.178 42.059 0.027 0.000 3.286 33 L HN 0.596 nan 8.230 nan 0.000 1.038 34 V N 3.686 123.648 119.914 0.080 0.000 2.180 34 V HA 0.268 4.388 4.120 0.000 0.000 0.238 34 V C 0.308 176.494 176.094 0.153 0.000 1.337 34 V CA 1.020 63.388 62.300 0.114 0.000 1.338 34 V CB -1.491 30.418 31.823 0.144 0.000 1.431 34 V HN 0.496 nan 8.190 nan 0.000 0.498 35 K N 4.236 124.664 120.400 0.047 0.000 7.654 35 K HA -0.080 4.240 4.320 0.000 0.000 0.627 35 K C -2.918 173.687 176.600 0.008 0.000 2.541 35 K CA 0.162 56.424 56.287 -0.043 0.000 1.972 35 K CB -0.878 31.456 32.500 -0.276 0.000 2.454 35 K HN 0.474 nan 8.250 nan 0.000 0.316 36 P HA 0.650 nan 4.420 nan 0.000 0.295 36 P C -1.052 176.281 177.300 0.054 0.000 1.303 36 P CA -0.834 62.262 63.100 -0.006 0.000 0.907 36 P CB 1.454 33.134 31.700 -0.033 0.000 1.322 37 L N -1.350 119.940 121.223 0.110 0.000 2.327 37 L HA 0.565 4.905 4.340 0.000 0.000 0.258 37 L C 0.552 177.471 176.870 0.082 0.000 1.024 37 L CA -1.284 53.607 54.840 0.084 0.000 0.825 37 L CB 1.774 43.879 42.059 0.078 0.000 1.386 37 L HN 0.338 nan 8.230 nan 0.000 0.417 38 K N 2.007 122.435 120.400 0.047 0.000 2.489 38 K HA 0.050 4.370 4.320 0.000 0.000 0.278 38 K C -0.533 176.091 176.600 0.040 0.000 1.000 38 K CA 0.051 56.363 56.287 0.042 0.000 1.012 38 K CB 0.644 33.158 32.500 0.024 0.000 0.903 38 K HN 0.511 nan 8.250 nan 0.000 0.485 39 K N 3.301 123.735 120.400 0.057 0.000 2.265 39 K HA 0.143 4.463 4.320 0.000 0.000 0.267 39 K C -1.129 175.483 176.600 0.021 0.000 0.994 39 K CA -0.500 55.809 56.287 0.036 0.000 0.860 39 K CB 1.218 33.784 32.500 0.110 0.000 1.099 39 K HN 0.507 nan 8.250 nan 0.000 0.448 40 T N 3.019 117.568 114.554 -0.008 0.000 2.743 40 T HA 0.168 4.518 4.350 0.000 0.000 0.290 40 T C 0.451 175.158 174.700 0.012 0.000 0.908 40 T CA -0.446 61.654 62.100 0.001 0.000 1.092 40 T CB 0.881 69.742 68.868 -0.012 0.000 0.882 40 T HN 0.709 nan 8.240 nan 0.000 0.531 41 G N 1.314 110.130 108.800 0.027 0.000 2.537 41 G HA2 0.606 4.566 3.960 0.000 0.000 0.273 41 G HA3 0.606 4.566 3.960 0.000 0.000 0.273 41 G C 0.112 175.030 174.900 0.029 0.000 1.189 41 G CA -0.450 44.672 45.100 0.038 0.000 0.881 41 G HN 1.038 nan 8.290 nan 0.000 0.535 42 G N 0.044 108.864 108.800 0.034 0.000 2.163 42 G HA2 0.338 4.298 3.960 0.000 0.000 0.191 42 G HA3 0.338 4.298 3.960 0.000 0.000 0.191 42 G C 0.204 175.122 174.900 0.029 0.000 1.517 42 G CA -0.280 44.836 45.100 0.027 0.000 1.024 42 G HN 0.868 nan 8.290 nan 0.000 0.664 43 R N 0.976 121.495 120.500 0.033 0.000 2.307 43 R HA 0.111 4.451 4.340 0.000 0.000 0.199 43 R C 0.731 177.043 176.300 0.020 0.000 1.000 43 R CA 0.541 56.661 56.100 0.034 0.000 1.023 43 R CB -0.208 30.117 30.300 0.041 0.000 0.908 43 R HN 0.556 nan 8.270 nan 0.000 0.473 44 N N 0.768 119.476 118.700 0.013 0.000 2.292 44 N HA 0.101 4.841 4.740 0.000 0.000 0.303 44 N C -0.530 174.982 175.510 0.003 0.000 1.140 44 N CA -0.692 52.361 53.050 0.005 0.000 0.788 44 N CB 1.100 39.588 38.487 0.002 0.000 1.361 44 N HN 0.027 nan 8.380 nan 0.000 0.489 45 N N 1.630 120.329 118.700 -0.002 0.000 2.075 45 N HA -0.123 4.617 4.740 0.000 0.000 0.192 45 N C -0.467 175.039 175.510 -0.005 0.000 1.081 45 N CA 0.936 53.983 53.050 -0.005 0.000 0.985 45 N CB -0.703 37.778 38.487 -0.010 0.000 1.154 45 N HN 0.708 nan 8.380 nan 0.000 0.484 46 Q N -0.113 119.683 119.800 -0.007 0.000 2.560 46 Q HA 0.581 4.921 4.340 0.000 0.000 0.238 46 Q C 0.002 175.999 176.000 -0.005 0.000 1.079 46 Q CA -0.184 55.615 55.803 -0.006 0.000 0.866 46 Q CB 1.034 29.768 28.738 -0.007 0.000 1.153 46 Q HN 0.837 nan 8.270 nan 0.000 0.530 47 G N 1.207 110.005 108.800 -0.003 0.000 2.222 47 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 47 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 47 G C -0.453 174.446 174.900 -0.002 0.000 1.450 47 G CA -0.929 44.169 45.100 -0.002 0.000 1.361 47 G HN 0.356 nan 8.290 nan 0.000 0.474 48 R N 1.605 122.104 120.500 -0.002 0.000 2.738 48 R HA 0.550 4.890 4.340 0.000 0.000 0.275 48 R C 1.018 177.316 176.300 -0.003 0.000 1.121 48 R CA 0.090 56.189 56.100 -0.002 0.000 1.207 48 R CB -0.500 29.801 30.300 0.002 0.000 1.141 48 R HN 1.047 nan 8.270 nan 0.000 0.571 49 I N -1.983 118.584 120.570 -0.005 0.000 2.440 49 I HA 0.297 4.467 4.170 0.000 0.000 0.294 49 I C 0.781 176.899 176.117 0.002 0.000 0.995 49 I CA -0.452 60.844 61.300 -0.007 0.000 1.306 49 I CB 1.799 39.785 38.000 -0.024 0.000 1.407 49 I HN 0.687 nan 8.210 nan 0.000 0.501 50 T N 1.695 116.251 114.554 0.004 0.000 3.003 50 T HA 0.308 4.658 4.350 0.000 0.000 0.261 50 T C 0.303 175.015 174.700 0.020 0.000 1.003 50 T CA -0.094 62.007 62.100 0.002 0.000 0.917 50 T CB 0.083 68.942 68.868 -0.016 0.000 1.084 50 T HN 0.429 nan 8.240 nan 0.000 0.522 51 V N 2.401 122.334 119.914 0.032 0.000 2.447 51 V HA 0.499 4.619 4.120 0.000 0.000 0.292 51 V C -0.171 175.947 176.094 0.040 0.000 1.021 51 V CA -1.270 61.069 62.300 0.066 0.000 0.850 51 V CB 1.404 33.270 31.823 0.071 0.000 1.005 51 V HN 0.295 nan 8.190 nan 0.000 0.426 52 R N 3.014 123.525 120.500 0.018 0.000 2.827 52 R HA 0.366 4.706 4.340 0.000 0.000 0.269 52 R C 0.247 176.510 176.300 -0.062 0.000 1.048 52 R CA -0.147 55.799 56.100 -0.256 0.000 1.173 52 R CB -0.017 29.893 30.300 -0.650 0.000 1.070 52 R HN 0.619 nan 8.270 nan 0.000 0.498 53 F N -1.730 118.222 119.950 0.004 0.000 3.069 53 F HA -0.295 4.232 4.527 0.000 0.000 0.285 53 F C 0.130 175.963 175.800 0.055 0.000 0.827 53 F CA 0.659 58.671 58.000 0.020 0.000 1.108 53 F CB -1.314 37.687 39.000 0.002 0.000 1.252 53 F HN 0.394 nan 8.300 nan 0.000 0.483 54 R N 0.655 121.254 120.500 0.165 0.000 2.720 54 R HA 0.893 5.233 4.340 0.000 0.000 0.272 54 R C 0.632 176.998 176.300 0.110 0.000 0.991 54 R CA -0.246 55.939 56.100 0.141 0.000 1.010 54 R CB 1.468 31.835 30.300 0.112 0.000 1.141 54 R HN 0.408 nan 8.270 nan 0.000 0.494 55 G N -1.016 107.849 108.800 0.109 0.000 2.333 55 G HA2 0.377 4.337 3.960 0.000 0.000 0.330 55 G HA3 0.377 4.337 3.960 0.000 0.000 0.330 55 G C -0.176 174.785 174.900 0.102 0.000 1.465 55 G CA 0.255 45.410 45.100 0.092 0.000 0.996 55 G HN 0.854 nan 8.290 nan 0.000 0.655 56 G N -0.886 107.967 108.800 0.089 0.000 2.697 56 G HA2 0.468 4.428 3.960 0.000 0.000 0.240 56 G HA3 0.468 4.428 3.960 0.000 0.000 0.240 56 G C 1.374 176.345 174.900 0.118 0.000 1.346 56 G CA 1.348 46.505 45.100 0.095 0.000 0.887 56 G HN 3.207 nan 8.290 nan 0.000 0.569 57 G N -2.393 106.491 108.800 0.141 0.000 2.742 57 G HA2 0.423 4.383 3.960 0.000 0.000 0.686 57 G HA3 0.423 4.383 3.960 0.000 0.000 0.686 57 G C -0.318 174.690 174.900 0.180 0.000 1.220 57 G CA 0.555 45.763 45.100 0.180 0.000 0.783 57 G HN 2.129 nan 8.290 nan 0.000 0.646 58 H N 0.903 120.025 119.070 0.086 0.000 2.948 58 H HA 0.400 4.956 4.556 0.000 0.000 0.351 58 H C 1.185 176.534 175.328 0.036 0.000 1.079 58 H CA 0.539 56.605 56.048 0.029 0.000 1.407 58 H CB 0.597 30.360 29.762 0.002 0.000 1.373 58 H HN 0.744 nan 8.280 nan 0.000 0.605 59 K N 2.367 123.001 120.400 0.391 0.000 2.455 59 K HA -0.020 4.300 4.320 0.000 0.000 0.269 59 K C -0.567 176.193 176.600 0.267 0.000 0.972 59 K CA 0.370 56.822 56.287 0.276 0.000 0.938 59 K CB 0.442 33.057 32.500 0.193 0.000 0.931 59 K HN 0.722 nan 8.250 nan 0.000 0.507 60 R N 3.743 124.327 120.500 0.140 0.000 2.585 60 R HA 0.245 4.585 4.340 0.000 0.000 0.288 60 R C -1.757 174.593 176.300 0.084 0.000 1.194 60 R CA -0.721 55.434 56.100 0.091 0.000 1.006 60 R CB 0.490 30.849 30.300 0.098 0.000 1.229 60 R HN 0.486 nan 8.270 nan 0.000 0.412 61 L N 4.367 125.624 121.223 0.057 0.000 2.349 61 L HA 0.310 4.650 4.340 0.000 0.000 0.275 61 L C -0.721 176.188 176.870 0.066 0.000 1.115 61 L CA -0.121 54.754 54.840 0.059 0.000 0.820 61 L CB 0.663 42.737 42.059 0.025 0.000 1.135 61 L HN 0.530 nan 8.230 nan 0.000 0.445 62 Y N 4.388 124.671 120.300 -0.027 0.000 2.313 62 Y HA 0.477 5.027 4.550 0.000 0.000 0.332 62 Y C -0.096 175.746 175.900 -0.098 0.000 1.071 62 Y CA -0.490 57.580 58.100 -0.051 0.000 1.169 62 Y CB 0.528 38.965 38.460 -0.038 0.000 1.192 62 Y HN 0.552 nan 8.280 nan 0.000 0.487 63 R N 7.203 127.124 120.500 -0.965 0.000 2.229 63 R HA 0.331 4.671 4.340 0.000 0.000 0.328 63 R C -0.462 175.111 176.300 -1.211 0.000 1.009 63 R CA -0.712 54.867 56.100 -0.869 0.000 0.864 63 R CB 1.073 30.906 30.300 -0.779 0.000 1.085 63 R HN 0.822 nan 8.270 nan 0.000 0.453 64 I N 6.047 126.304 120.570 -0.522 0.000 2.293 64 I HA 0.092 4.262 4.170 0.000 0.000 0.299 64 I C 0.121 176.089 176.117 -0.248 0.000 1.153 64 I CA -0.526 60.700 61.300 -0.123 0.000 1.302 64 I CB -0.020 38.036 38.000 0.094 0.000 1.460 64 I HN 0.541 nan 8.210 nan 0.000 0.552 65 I N 4.854 125.200 120.570 -0.373 0.000 2.886 65 I HA 0.421 4.591 4.170 0.000 0.000 0.299 65 I C -0.457 175.398 176.117 -0.435 0.000 1.044 65 I CA -0.337 60.709 61.300 -0.424 0.000 1.310 65 I CB 0.965 38.585 38.000 -0.633 0.000 1.441 65 I HN 0.519 nan 8.210 nan 0.000 0.578 66 D N 2.690 122.903 120.400 -0.312 0.000 2.317 66 D HA 0.325 4.965 4.640 0.000 0.000 0.234 66 D C -0.093 176.108 176.300 -0.167 0.000 1.112 66 D CA -0.110 53.762 54.000 -0.213 0.000 0.840 66 D CB 0.265 41.009 40.800 -0.094 0.000 1.078 66 D HN 0.478 nan 8.370 nan 0.000 0.486 67 F N 2.051 121.936 119.950 -0.107 0.000 2.712 67 F HA 0.127 4.654 4.527 0.000 0.000 0.297 67 F C 0.831 176.502 175.800 -0.215 0.000 1.114 67 F CA -0.486 57.450 58.000 -0.106 0.000 1.305 67 F CB 0.577 39.548 39.000 -0.048 0.000 1.086 67 F HN 0.202 nan 8.300 nan 0.000 0.599 68 K N 0.909 121.164 120.400 -0.241 0.000 2.293 68 K HA 0.380 4.700 4.320 0.000 0.000 0.267 68 K C 0.162 176.214 176.600 -0.913 0.000 1.010 68 K CA -0.641 55.148 56.287 -0.830 0.000 0.875 68 K CB 1.939 33.672 32.500 -1.279 0.000 1.106 68 K HN -0.014 nan 8.250 nan 0.000 0.450 69 R N 2.115 122.193 120.500 -0.703 0.000 2.362 69 R HA 0.049 4.389 4.340 0.000 0.000 0.227 69 R C 0.385 176.409 176.300 -0.459 0.000 0.905 69 R CA 0.022 55.846 56.100 -0.459 0.000 1.067 69 R CB 0.157 30.370 30.300 -0.144 0.000 1.078 69 R HN 0.915 nan 8.270 nan 0.000 0.516 70 W N 0.309 121.368 121.300 -0.401 0.000 2.595 70 W HA 0.042 4.702 4.660 0.000 0.000 0.257 70 W C 0.722 177.128 176.519 -0.189 0.000 1.267 70 W CA 0.047 57.166 57.345 -0.377 0.000 1.300 70 W CB -0.315 28.867 29.460 -0.463 0.000 1.120 70 W HN -0.107 nan 8.180 nan 0.000 0.618 71 D N 1.752 121.923 120.400 -0.382 0.000 2.191 71 D HA -0.211 4.429 4.640 0.000 0.000 0.190 71 D C 1.022 177.268 176.300 -0.091 0.000 1.007 71 D CA 1.771 55.672 54.000 -0.164 0.000 0.865 71 D CB -0.366 40.259 40.800 -0.291 0.000 0.929 71 D HN 0.202 nan 8.370 nan 0.000 0.447 72 K N 1.279 121.589 120.400 -0.150 0.000 3.045 72 K HA 0.211 4.531 4.320 0.000 0.000 0.214 72 K C -0.477 176.141 176.600 0.029 0.000 1.213 72 K CA -0.295 55.922 56.287 -0.116 0.000 1.111 72 K CB 0.924 33.203 32.500 -0.367 0.000 1.454 72 K HN 0.016 nan 8.250 nan 0.000 0.498 73 V N -1.394 118.557 119.914 0.061 0.000 2.673 73 V HA 0.326 4.446 4.120 0.000 0.000 0.303 73 V C 1.507 177.653 176.094 0.088 0.000 1.046 73 V CA 0.427 62.786 62.300 0.099 0.000 1.126 73 V CB 0.353 32.244 31.823 0.114 0.000 0.934 73 V HN 0.802 nan 8.190 nan 0.000 0.487 74 G N 3.547 112.406 108.800 0.098 0.000 2.396 74 G HA2 -0.231 3.729 3.960 0.000 0.000 0.242 74 G HA3 -0.231 3.729 3.960 0.000 0.000 0.242 74 G C 0.118 175.074 174.900 0.093 0.000 1.069 74 G CA 0.192 45.341 45.100 0.082 0.000 0.633 74 G HN 0.761 nan 8.290 nan 0.000 0.517 75 I N 3.996 124.636 120.570 0.117 0.000 2.517 75 I HA 0.291 4.461 4.170 0.000 0.000 0.285 75 I C -1.429 174.813 176.117 0.208 0.000 1.106 75 I CA -2.729 58.665 61.300 0.156 0.000 1.402 75 I CB 0.082 38.187 38.000 0.174 0.000 1.399 75 I HN 0.106 nan 8.210 nan 0.000 0.535 76 P HA 0.519 nan 4.420 nan 0.000 0.279 76 P C -1.123 176.164 177.300 -0.021 0.000 1.252 76 P CA -0.464 62.664 63.100 0.047 0.000 0.811 76 P CB 2.201 33.919 31.700 0.029 0.000 1.035 77 A N 1.188 123.888 122.820 -0.200 0.000 2.574 77 A HA 0.544 4.864 4.320 0.000 0.000 0.297 77 A C -0.945 176.486 177.584 -0.255 0.000 1.062 77 A CA -0.775 51.039 52.037 -0.371 0.000 0.686 77 A CB 1.463 19.750 19.000 -1.189 0.000 1.285 77 A HN 0.527 nan 8.150 nan 0.000 0.403 78 K N 1.823 122.117 120.400 -0.177 0.000 2.185 78 K HA 0.543 4.863 4.320 0.000 0.000 0.269 78 K C -0.872 175.618 176.600 -0.184 0.000 0.987 78 K CA -0.479 55.722 56.287 -0.142 0.000 0.865 78 K CB 1.260 33.703 32.500 -0.094 0.000 1.090 78 K HN 0.455 nan 8.250 nan 0.000 0.450 79 V N 4.989 124.806 119.914 -0.163 0.000 2.400 79 V HA -0.018 4.102 4.120 0.000 0.000 0.263 79 V C 1.213 177.178 176.094 -0.216 0.000 1.026 79 V CA 0.465 62.664 62.300 -0.169 0.000 1.077 79 V CB 0.059 31.815 31.823 -0.111 0.000 1.054 79 V HN 0.967 nan 8.190 nan 0.000 0.477 80 A N 4.250 126.863 122.820 -0.345 0.000 2.067 80 A HA 0.619 4.939 4.320 0.000 0.000 0.217 80 A C 1.066 178.479 177.584 -0.285 0.000 1.156 80 A CA 1.065 52.819 52.037 -0.473 0.000 0.683 80 A CB 0.087 18.395 19.000 -1.154 0.000 0.808 80 A HN 1.349 nan 8.150 nan 0.000 0.455 81 A N -1.531 121.163 122.820 -0.210 0.000 2.522 81 A HA 0.551 4.871 4.320 0.000 0.000 0.294 81 A C -1.347 176.189 177.584 -0.081 0.000 1.001 81 A CA -0.537 51.427 52.037 -0.122 0.000 0.642 81 A CB 0.051 18.987 19.000 -0.107 0.000 1.326 81 A HN 0.266 nan 8.150 nan 0.000 0.435 82 I N 2.285 122.838 120.570 -0.027 0.000 2.503 82 I HA 0.228 4.398 4.170 0.000 0.000 0.277 82 I C 0.224 176.376 176.117 0.058 0.000 1.078 82 I CA -0.102 61.206 61.300 0.014 0.000 1.184 82 I CB 0.883 38.893 38.000 0.018 0.000 1.353 82 I HN 0.746 nan 8.210 nan 0.000 0.490 83 E N 3.899 124.155 120.200 0.093 0.000 2.622 83 E HA 0.213 4.563 4.350 0.000 0.000 0.255 83 E C -1.027 175.679 176.600 0.177 0.000 1.313 83 E CA -0.580 55.907 56.400 0.145 0.000 1.011 83 E CB 1.234 31.054 29.700 0.199 0.000 1.173 83 E HN 0.417 nan 8.360 nan 0.000 0.601 84 Y N 0.753 121.073 120.300 0.034 0.000 2.330 84 Y HA 0.185 4.735 4.550 0.000 0.000 0.336 84 Y C -0.897 174.989 175.900 -0.022 0.000 1.036 84 Y CA -0.741 57.369 58.100 0.015 0.000 1.125 84 Y CB 1.244 39.683 38.460 -0.036 0.000 1.194 84 Y HN 0.318 nan 8.280 nan 0.000 0.469 85 D N 8.526 128.818 120.400 -0.179 0.000 2.425 85 D HA 0.256 4.896 4.640 0.000 0.000 0.240 85 D C -2.055 174.132 176.300 -0.188 0.000 1.080 85 D CA -2.594 51.332 54.000 -0.124 0.000 0.836 85 D CB 2.260 42.947 40.800 -0.189 0.000 1.125 85 D HN 0.386 nan 8.370 nan 0.000 0.525 86 P HA -0.015 nan 4.420 nan 0.000 0.234 86 P C 0.113 177.438 177.300 0.041 0.000 1.167 86 P CA 0.459 63.647 63.100 0.147 0.000 0.763 86 P CB 0.471 32.271 31.700 0.167 0.000 0.835 87 N N 0.422 119.110 118.700 -0.021 0.000 2.203 87 N HA 0.081 4.821 4.740 0.000 0.000 0.207 87 N C 0.467 175.981 175.510 0.005 0.000 1.130 87 N CA 0.026 53.089 53.050 0.022 0.000 0.861 87 N CB 0.763 39.283 38.487 0.055 0.000 1.005 87 N HN 0.403 nan 8.380 nan 0.000 0.507 88 R N -0.906 119.558 120.500 -0.059 0.000 2.594 88 R HA 0.288 4.628 4.340 0.000 0.000 0.265 88 R C 0.660 176.869 176.300 -0.153 0.000 1.070 88 R CA -0.569 55.492 56.100 -0.066 0.000 0.909 88 R CB 0.583 30.863 30.300 -0.034 0.000 1.243 88 R HN -0.133 nan 8.270 nan 0.000 0.455 89 S N 1.556 117.135 115.700 -0.202 0.000 2.359 89 S HA -0.148 4.322 4.470 0.000 0.000 0.224 89 S C 1.196 175.607 174.600 -0.316 0.000 1.035 89 S CA 0.799 58.738 58.200 -0.435 0.000 1.018 89 S CB -0.375 62.421 63.200 -0.674 0.000 0.876 89 S HN 0.803 nan 8.310 nan 0.000 0.448 90 A N 3.031 125.739 122.820 -0.187 0.000 2.440 90 A HA 0.447 4.767 4.320 0.000 0.000 0.251 90 A C 0.733 178.249 177.584 -0.113 0.000 1.089 90 A CA -0.645 51.321 52.037 -0.118 0.000 0.779 90 A CB 0.177 19.148 19.000 -0.049 0.000 1.022 90 A HN 0.484 nan 8.150 nan 0.000 0.492 91 R N 0.160 120.606 120.500 -0.090 0.000 2.738 91 R HA 0.418 4.758 4.340 0.000 0.000 0.275 91 R C -0.313 175.973 176.300 -0.023 0.000 1.121 91 R CA -0.290 55.764 56.100 -0.077 0.000 1.207 91 R CB 0.111 30.400 30.300 -0.018 0.000 1.141 91 R HN 0.747 nan 8.270 nan 0.000 0.571 92 I N -3.015 117.565 120.570 0.016 0.000 3.002 92 I HA 0.698 4.868 4.170 0.000 0.000 0.310 92 I C -0.925 175.256 176.117 0.107 0.000 1.087 92 I CA -1.413 59.930 61.300 0.072 0.000 1.017 92 I CB 1.973 40.026 38.000 0.088 0.000 1.226 92 I HN 0.579 nan 8.210 nan 0.000 0.443 93 A N 4.400 127.281 122.820 0.102 0.000 2.356 93 A HA 0.790 5.110 4.320 0.000 0.000 0.310 93 A C -0.920 176.646 177.584 -0.030 0.000 1.075 93 A CA -0.660 51.393 52.037 0.027 0.000 0.746 93 A CB 1.245 20.247 19.000 0.002 0.000 1.221 93 A HN 1.044 nan 8.150 nan 0.000 0.443 94 L N 3.275 124.372 121.223 -0.211 0.000 2.344 94 L HA 0.949 5.289 4.340 0.000 0.000 0.272 94 L C -1.515 175.206 176.870 -0.248 0.000 1.035 94 L CA -0.667 53.886 54.840 -0.479 0.000 0.807 94 L CB 1.016 42.518 42.059 -0.928 0.000 1.237 94 L HN 0.703 nan 8.230 nan 0.000 0.442 95 L N 1.370 122.503 121.223 -0.151 0.000 2.482 95 L HA 0.524 4.864 4.340 0.000 0.000 0.263 95 L C -0.923 175.991 176.870 0.073 0.000 0.957 95 L CA -0.726 54.042 54.840 -0.119 0.000 0.836 95 L CB 1.310 43.251 42.059 -0.197 0.000 1.324 95 L HN 0.451 nan 8.230 nan 0.000 0.406 96 H N 2.008 121.000 119.070 -0.131 0.000 2.846 96 H HA 0.400 4.956 4.556 0.000 0.000 0.278 96 H C -0.919 174.370 175.328 -0.066 0.000 1.117 96 H CA -0.507 55.507 56.048 -0.057 0.000 1.406 96 H CB -0.061 29.672 29.762 -0.049 0.000 1.445 96 H HN 0.522 nan 8.280 nan 0.000 0.469 97 Y N 1.471 121.808 120.300 0.061 0.000 2.397 97 Y HA -0.085 4.465 4.550 0.000 0.000 0.335 97 Y C 1.791 177.705 175.900 0.023 0.000 1.213 97 Y CA -0.103 58.013 58.100 0.027 0.000 1.391 97 Y CB 0.755 39.216 38.460 0.002 0.000 1.293 97 Y HN 0.368 nan 8.280 nan 0.000 0.557 98 V N 1.316 121.323 119.914 0.155 0.000 2.380 98 V HA -0.331 3.789 4.120 0.000 0.000 0.251 98 V C 1.945 178.094 176.094 0.092 0.000 1.063 98 V CA 2.208 64.565 62.300 0.095 0.000 1.055 98 V CB -0.472 31.396 31.823 0.075 0.000 0.657 98 V HN 0.857 nan 8.190 nan 0.000 0.455 99 D N 0.403 120.876 120.400 0.123 0.000 2.280 99 D HA -0.134 4.506 4.640 0.000 0.000 0.206 99 D C 1.750 178.075 176.300 0.041 0.000 0.988 99 D CA 1.605 55.646 54.000 0.069 0.000 0.886 99 D CB -0.327 40.501 40.800 0.048 0.000 0.914 99 D HN 0.619 nan 8.370 nan 0.000 0.473 100 G N 0.103 108.938 108.800 0.059 0.000 2.176 100 G HA2 -0.286 3.674 3.960 0.000 0.000 0.232 100 G HA3 -0.286 3.674 3.960 0.000 0.000 0.232 100 G C 0.161 175.056 174.900 -0.009 0.000 0.986 100 G CA 0.337 45.443 45.100 0.011 0.000 0.643 100 G HN 0.564 nan 8.290 nan 0.000 0.522 101 E N 0.547 120.765 120.200 0.030 0.000 2.248 101 E HA 0.677 5.027 4.350 0.000 0.000 0.272 101 E C 0.020 176.672 176.600 0.087 0.000 1.008 101 E CA -0.775 55.627 56.400 0.003 0.000 0.856 101 E CB 0.689 30.345 29.700 -0.073 0.000 1.120 101 E HN 0.284 nan 8.360 nan 0.000 0.397 102 K N 2.919 123.340 120.400 0.034 0.000 2.318 102 K HA 0.607 4.927 4.320 0.000 0.000 0.249 102 K C -0.537 176.119 176.600 0.094 0.000 0.942 102 K CA -0.863 55.466 56.287 0.069 0.000 0.808 102 K CB 1.984 34.445 32.500 -0.066 0.000 1.189 102 K HN 0.465 nan 8.250 nan 0.000 0.428 103 R N 1.108 121.676 120.500 0.114 0.000 2.741 103 R HA 0.343 4.683 4.340 0.000 0.000 0.274 103 R C -1.392 174.944 176.300 0.060 0.000 1.029 103 R CA -1.016 55.160 56.100 0.128 0.000 0.880 103 R CB 0.634 31.030 30.300 0.160 0.000 1.264 103 R HN 0.441 nan 8.270 nan 0.000 0.465 104 Y N 0.295 120.589 120.300 -0.010 0.000 2.549 104 Y HA 0.727 5.277 4.550 0.000 0.000 0.339 104 Y C 0.077 175.940 175.900 -0.061 0.000 1.053 104 Y CA -0.998 57.078 58.100 -0.040 0.000 1.105 104 Y CB 1.923 40.332 38.460 -0.086 0.000 1.258 104 Y HN 0.486 nan 8.280 nan 0.000 0.478 105 I N 2.736 123.387 120.570 0.135 0.000 2.692 105 I HA 0.347 4.518 4.170 0.000 0.000 0.293 105 I C -1.174 175.006 176.117 0.104 0.000 1.200 105 I CA -1.091 60.258 61.300 0.082 0.000 1.036 105 I CB 1.183 39.236 38.000 0.089 0.000 1.258 105 I HN 0.610 nan 8.210 nan 0.000 0.421 106 I N 6.773 127.420 120.570 0.127 0.000 2.919 106 I HA -0.001 4.169 4.170 0.000 0.000 0.299 106 I C 0.267 176.472 176.117 0.146 0.000 1.221 106 I CA 0.650 62.040 61.300 0.150 0.000 1.424 106 I CB 0.464 38.626 38.000 0.269 0.000 1.358 106 I HN 0.719 nan 8.210 nan 0.000 0.551 107 A N 10.704 133.568 122.820 0.075 0.000 2.395 107 A HA 0.499 4.819 4.320 0.000 0.000 0.286 107 A C -2.174 175.401 177.584 -0.015 0.000 1.193 107 A CA -1.227 50.836 52.037 0.044 0.000 0.852 107 A CB -0.458 18.557 19.000 0.025 0.000 1.118 107 A HN 0.670 nan 8.150 nan 0.000 0.524 108 P HA 0.048 nan 4.420 nan 0.000 0.274 108 P C -0.602 176.637 177.300 -0.101 0.000 1.231 108 P CA -0.284 62.709 63.100 -0.178 0.000 0.790 108 P CB 0.709 32.384 31.700 -0.041 0.000 0.951 109 D N 0.897 121.221 120.400 -0.127 0.000 2.389 109 D HA 0.209 4.849 4.640 0.000 0.000 0.263 109 D C 1.410 177.689 176.300 -0.034 0.000 1.255 109 D CA 1.563 55.524 54.000 -0.065 0.000 0.914 109 D CB -0.728 40.035 40.800 -0.061 0.000 1.116 109 D HN 0.688 nan 8.370 nan 0.000 0.502 110 G N 3.788 112.577 108.800 -0.019 0.000 2.316 110 G HA2 -0.203 3.757 3.960 0.000 0.000 0.203 110 G HA3 -0.203 3.757 3.960 0.000 0.000 0.203 110 G C 0.248 175.146 174.900 -0.002 0.000 0.999 110 G CA -0.147 44.949 45.100 -0.007 0.000 0.649 110 G HN 0.545 nan 8.290 nan 0.000 0.489 111 L N 1.969 123.191 121.223 -0.002 0.000 2.578 111 L HA 0.378 4.718 4.340 0.000 0.000 0.279 111 L C 0.285 177.150 176.870 -0.008 0.000 1.227 111 L CA 1.261 56.101 54.840 -0.000 0.000 0.900 111 L CB 0.233 42.295 42.059 0.004 0.000 1.144 111 L HN 0.534 nan 8.230 nan 0.000 0.496 112 Q N 2.976 122.768 119.800 -0.013 0.000 2.394 112 Q HA 0.423 4.763 4.340 0.000 0.000 0.273 112 Q C -0.775 175.206 176.000 -0.031 0.000 1.089 112 Q CA -1.005 54.787 55.803 -0.017 0.000 0.812 112 Q CB 2.647 31.377 28.738 -0.013 0.000 1.353 112 Q HN 0.439 nan 8.270 nan 0.000 0.438 113 V N 1.819 121.712 119.914 -0.035 0.000 2.493 113 V HA 0.234 4.354 4.120 0.000 0.000 0.292 113 V C 1.204 177.265 176.094 -0.054 0.000 1.016 113 V CA 1.753 64.021 62.300 -0.054 0.000 1.097 113 V CB 0.057 31.849 31.823 -0.052 0.000 0.947 113 V HN 1.156 nan 8.190 nan 0.000 0.479 114 G N 3.372 112.130 108.800 -0.070 0.000 2.339 114 G HA2 -0.214 3.746 3.960 0.000 0.000 0.209 114 G HA3 -0.214 3.746 3.960 0.000 0.000 0.209 114 G C 0.384 175.251 174.900 -0.054 0.000 1.015 114 G CA 0.171 45.234 45.100 -0.061 0.000 0.635 114 G HN 0.757 nan 8.290 nan 0.000 0.499 115 Q N 1.290 121.061 119.800 -0.048 0.000 2.304 115 Q HA 0.366 4.706 4.340 0.000 0.000 0.301 115 Q C 0.314 176.283 176.000 -0.053 0.000 1.063 115 Q CA 0.453 56.232 55.803 -0.039 0.000 0.947 115 Q CB 0.303 29.023 28.738 -0.030 0.000 1.201 115 Q HN 0.583 nan 8.270 nan 0.000 0.389 116 Q N 2.113 121.887 119.800 -0.043 0.000 2.214 116 Q HA 0.638 4.978 4.340 0.000 0.000 0.251 116 Q C -1.547 174.424 176.000 -0.048 0.000 0.936 116 Q CA -0.626 55.145 55.803 -0.054 0.000 0.894 116 Q CB 1.851 30.568 28.738 -0.036 0.000 1.252 116 Q HN 0.558 nan 8.270 nan 0.000 0.448 117 V N 3.060 122.931 119.914 -0.072 0.000 3.206 117 V HA 0.844 4.964 4.120 0.000 0.000 0.305 117 V C -1.674 174.388 176.094 -0.054 0.000 1.257 117 V CA -0.453 61.817 62.300 -0.051 0.000 1.057 117 V CB 2.411 34.199 31.823 -0.058 0.000 1.075 117 V HN 0.670 nan 8.190 nan 0.000 0.443 118 V N 1.782 121.697 119.914 0.002 0.000 3.301 118 V HA 0.971 5.091 4.120 0.000 0.000 0.291 118 V C -1.267 174.885 176.094 0.097 0.000 1.549 118 V CA 0.149 62.480 62.300 0.050 0.000 1.061 118 V CB 2.213 34.073 31.823 0.061 0.000 1.154 118 V HN 1.935 nan 8.190 nan 0.000 0.466 119 A N 0.666 123.569 122.820 0.138 0.000 2.475 119 A HA 1.073 5.393 4.320 0.000 0.000 0.301 119 A C -0.095 177.605 177.584 0.195 0.000 1.059 119 A CA 0.127 52.273 52.037 0.182 0.000 0.710 119 A CB 1.740 20.849 19.000 0.181 0.000 1.288 119 A HN 2.600 nan 8.150 nan 0.000 0.408 120 G N 0.059 109.012 108.800 0.255 0.000 2.359 120 G HA2 0.407 4.367 3.960 0.000 0.000 0.293 120 G HA3 0.407 4.367 3.960 0.000 0.000 0.293 120 G C -3.153 171.748 174.900 0.002 0.000 1.300 120 G CA 0.030 45.239 45.100 0.181 0.000 0.888 120 G HN 0.371 nan 8.290 nan 0.000 0.541 121 P HA 0.158 nan 4.420 nan 0.000 0.239 121 P C 0.957 178.163 177.300 -0.156 0.000 1.188 121 P CA 1.370 64.166 63.100 -0.506 0.000 0.794 121 P CB 0.164 31.342 31.700 -0.870 0.000 0.937 122 D N -0.330 120.049 120.400 -0.036 0.000 2.249 122 D HA 0.052 4.692 4.640 0.000 0.000 0.205 122 D C 0.848 177.180 176.300 0.053 0.000 0.962 122 D CA -0.037 53.986 54.000 0.039 0.000 0.860 122 D CB -1.036 39.787 40.800 0.039 0.000 0.955 122 D HN -0.006 nan 8.370 nan 0.000 0.505 123 A N 1.744 124.592 122.820 0.047 0.000 2.587 123 A HA 0.231 4.551 4.320 0.000 0.000 0.233 123 A C -1.880 175.741 177.584 0.063 0.000 1.049 123 A CA -0.624 51.448 52.037 0.059 0.000 0.754 123 A CB -0.312 18.731 19.000 0.073 0.000 0.977 123 A HN 0.231 nan 8.150 nan 0.000 0.509 124 P HA 0.194 nan 4.420 nan 0.000 0.284 124 P C -0.390 176.943 177.300 0.055 0.000 1.253 124 P CA -0.442 62.690 63.100 0.053 0.000 0.800 124 P CB 0.757 32.482 31.700 0.042 0.000 0.961 125 I N 3.005 123.608 120.570 0.055 0.000 2.501 125 I HA 0.103 4.273 4.170 0.000 0.000 0.305 125 I C 0.824 176.969 176.117 0.048 0.000 1.197 125 I CA 0.864 62.197 61.300 0.055 0.000 1.793 125 I CB -1.764 36.267 38.000 0.052 0.000 1.521 125 I HN 0.350 nan 8.210 nan 0.000 0.843 126 Q N 2.522 122.352 119.800 0.049 0.000 2.315 126 Q HA 0.358 4.698 4.340 0.000 0.000 0.273 126 Q C -0.629 175.403 176.000 0.053 0.000 1.053 126 Q CA -0.796 55.034 55.803 0.044 0.000 0.817 126 Q CB 3.545 32.304 28.738 0.034 0.000 1.326 126 Q HN 0.166 nan 8.270 nan 0.000 0.423 127 V N 2.045 121.992 119.914 0.055 0.000 2.901 127 V HA -0.172 3.948 4.120 0.000 0.000 0.290 127 V C 1.441 177.579 176.094 0.073 0.000 1.326 127 V CA 2.346 64.688 62.300 0.070 0.000 1.395 127 V CB -0.211 31.643 31.823 0.052 0.000 0.849 127 V HN 1.194 nan 8.190 nan 0.000 0.504 128 G N 3.526 112.392 108.800 0.110 0.000 2.299 128 G HA2 -0.237 3.723 3.960 0.000 0.000 0.237 128 G HA3 -0.237 3.723 3.960 0.000 0.000 0.237 128 G C 0.204 175.152 174.900 0.079 0.000 1.027 128 G CA 0.138 45.296 45.100 0.097 0.000 0.619 128 G HN 0.672 nan 8.290 nan 0.000 0.513 129 N N 1.526 120.271 118.700 0.075 0.000 2.518 129 N HA 0.602 5.342 4.740 0.000 0.000 0.283 129 N C 0.131 175.700 175.510 0.098 0.000 1.119 129 N CA 0.689 53.787 53.050 0.079 0.000 0.983 129 N CB 1.587 40.117 38.487 0.071 0.000 1.139 129 N HN 0.797 nan 8.380 nan 0.000 0.465 130 A N 1.946 124.849 122.820 0.139 0.000 2.330 130 A HA 0.762 5.082 4.320 0.000 0.000 0.327 130 A C -0.758 176.991 177.584 0.276 0.000 1.155 130 A CA -0.427 51.736 52.037 0.210 0.000 0.803 130 A CB 0.413 19.570 19.000 0.262 0.000 1.208 130 A HN 0.525 nan 8.150 nan 0.000 0.477 131 L N 1.072 122.368 121.223 0.122 0.000 2.491 131 L HA 0.596 4.936 4.340 0.000 0.000 0.254 131 L C -2.889 173.627 176.870 -0.590 0.000 1.048 131 L CA -1.922 52.796 54.840 -0.203 0.000 0.855 131 L CB 1.499 43.507 42.059 -0.086 0.000 1.466 131 L HN 0.270 nan 8.230 nan 0.000 0.409 132 P HA 0.328 nan 4.420 nan 0.000 0.282 132 P C 0.953 178.207 177.300 -0.076 0.000 1.274 132 P CA -0.362 62.397 63.100 -0.568 0.000 0.770 132 P CB 0.688 32.071 31.700 -0.528 0.000 0.867 133 L N 2.660 123.874 121.223 -0.016 0.000 2.143 133 L HA -0.380 3.960 4.340 0.000 0.000 0.231 133 L C 2.350 179.284 176.870 0.106 0.000 1.106 133 L CA 2.008 56.883 54.840 0.058 0.000 0.827 133 L CB -0.849 41.252 42.059 0.070 0.000 0.915 133 L HN 0.499 nan 8.230 nan 0.000 0.448 134 R N -0.810 119.783 120.500 0.155 0.000 2.178 134 R HA -0.224 4.116 4.340 0.000 0.000 0.257 134 R C 1.842 178.141 176.300 -0.002 0.000 1.163 134 R CA 1.966 58.121 56.100 0.091 0.000 0.981 134 R CB -0.458 29.934 30.300 0.153 0.000 0.878 134 R HN 0.296 nan 8.270 nan 0.000 0.454 135 F N -0.289 119.625 119.950 -0.059 0.000 2.727 135 F HA 0.218 4.745 4.527 0.000 0.000 0.302 135 F C 0.251 176.033 175.800 -0.031 0.000 1.097 135 F CA -0.532 57.442 58.000 -0.043 0.000 1.330 135 F CB 0.142 39.112 39.000 -0.050 0.000 1.084 135 F HN -0.180 nan 8.300 nan 0.000 0.578 136 I N 1.871 122.519 120.570 0.130 0.000 2.331 136 I HA 0.289 4.459 4.170 0.000 0.000 0.292 136 I C -2.203 173.938 176.117 0.040 0.000 0.998 136 I CA -2.881 58.465 61.300 0.077 0.000 1.267 136 I CB 0.265 38.302 38.000 0.062 0.000 1.386 136 I HN -0.213 nan 8.210 nan 0.000 0.476 137 P HA -0.044 nan 4.420 nan 0.000 0.261 137 P C -0.196 177.111 177.300 0.011 0.000 1.183 137 P CA -0.039 63.069 63.100 0.013 0.000 0.761 137 P CB 0.328 32.039 31.700 0.018 0.000 0.785 138 V N 3.944 123.858 119.914 -0.000 0.000 2.901 138 V HA 0.271 4.391 4.120 0.000 0.000 0.307 138 V C 1.398 177.496 176.094 0.007 0.000 1.084 138 V CA 1.904 64.205 62.300 0.002 0.000 1.184 138 V CB -0.067 31.752 31.823 -0.007 0.000 0.941 138 V HN 0.970 nan 8.190 nan 0.000 0.493 139 G N 3.779 112.586 108.800 0.011 0.000 2.659 139 G HA2 -0.255 3.705 3.960 0.000 0.000 0.212 139 G HA3 -0.255 3.705 3.960 0.000 0.000 0.212 139 G C 0.600 175.512 174.900 0.020 0.000 1.226 139 G CA 0.570 45.678 45.100 0.013 0.000 0.739 139 G HN 1.991 nan 8.290 nan 0.000 0.528 140 T N 0.237 114.806 114.554 0.025 0.000 2.854 140 T HA 0.424 4.774 4.350 0.000 0.000 0.336 140 T C 0.654 175.378 174.700 0.040 0.000 1.095 140 T CA 0.547 62.667 62.100 0.034 0.000 1.118 140 T CB 1.360 70.252 68.868 0.040 0.000 1.025 140 T HN 1.908 nan 8.240 nan 0.000 0.549 141 V N 0.018 119.961 119.914 0.048 0.000 2.547 141 V HA 0.917 5.037 4.120 0.000 0.000 0.299 141 V C -0.096 176.049 176.094 0.086 0.000 1.040 141 V CA -0.926 61.409 62.300 0.058 0.000 0.913 141 V CB 1.142 32.996 31.823 0.051 0.000 0.992 141 V HN 1.062 nan 8.190 nan 0.000 0.449 142 V N 4.318 124.294 119.914 0.103 0.000 3.178 142 V HA 0.691 4.811 4.120 0.000 0.000 0.302 142 V C -1.200 174.999 176.094 0.175 0.000 1.262 142 V CA -0.300 62.087 62.300 0.144 0.000 1.030 142 V CB 2.305 34.175 31.823 0.079 0.000 1.074 142 V HN 1.467 nan 8.190 nan 0.000 0.438 143 H N 3.071 122.170 119.070 0.049 0.000 2.824 143 H HA 0.797 5.353 4.556 0.000 0.000 0.345 143 H C 0.303 175.663 175.328 0.053 0.000 1.252 143 H CA -0.416 55.658 56.048 0.044 0.000 1.246 143 H CB 1.533 31.319 29.762 0.040 0.000 1.908 143 H HN 2.079 nan 8.280 nan 0.000 0.601 144 A N 0.303 123.117 122.820 -0.011 0.000 2.687 144 A HA -0.131 4.189 4.320 0.000 0.000 0.299 144 A C 0.079 177.621 177.584 -0.070 0.000 1.497 144 A CA 0.789 52.776 52.037 -0.084 0.000 0.751 144 A CB -2.669 16.262 19.000 -0.115 0.000 1.048 144 A HN 0.508 nan 8.150 nan 0.000 0.464 145 V N -0.125 119.777 119.914 -0.021 0.000 3.133 145 V HA 0.326 4.446 4.120 0.000 0.000 0.305 145 V C 0.991 177.108 176.094 0.039 0.000 1.084 145 V CA -0.150 62.167 62.300 0.029 0.000 1.089 145 V CB 1.076 32.924 31.823 0.042 0.000 1.073 145 V HN 0.653 nan 8.190 nan 0.000 0.477 146 E N 0.267 120.526 120.200 0.100 0.000 2.232 146 E HA 0.372 4.722 4.350 0.000 0.000 0.265 146 E C 0.119 176.781 176.600 0.103 0.000 1.001 146 E CA -0.757 55.711 56.400 0.113 0.000 0.870 146 E CB 1.767 31.590 29.700 0.204 0.000 1.175 146 E HN 0.413 nan 8.360 nan 0.000 0.407 147 L N 0.391 121.669 121.223 0.091 0.000 2.467 147 L HA 0.174 4.514 4.340 0.000 0.000 0.213 147 L C -0.113 176.831 176.870 0.123 0.000 1.053 147 L CA 1.116 56.011 54.840 0.091 0.000 0.847 147 L CB 0.600 42.690 42.059 0.051 0.000 1.075 147 L HN 0.432 nan 8.230 nan 0.000 0.479 148 E N 1.139 121.401 120.200 0.104 0.000 2.256 148 E HA 0.319 4.669 4.350 0.000 0.000 0.268 148 E C -2.457 174.178 176.600 0.059 0.000 0.877 148 E CA -2.327 54.124 56.400 0.084 0.000 0.757 148 E CB 1.588 31.318 29.700 0.049 0.000 1.183 148 E HN -0.093 nan 8.360 nan 0.000 0.418 149 P HA -0.157 nan 4.420 nan 0.000 0.263 149 P C -0.036 177.227 177.300 -0.061 0.000 1.175 149 P CA 0.339 63.409 63.100 -0.049 0.000 0.761 149 P CB 0.585 32.160 31.700 -0.210 0.000 0.794 150 K N 0.945 121.288 120.400 -0.096 0.000 3.596 150 K HA -0.203 4.117 4.320 0.000 0.000 0.295 150 K C 1.163 177.933 176.600 0.283 0.000 1.230 150 K CA 1.618 57.818 56.287 -0.146 0.000 1.029 150 K CB -1.798 30.535 32.500 -0.279 0.000 1.303 150 K HN 0.572 nan 8.250 nan 0.000 0.442 151 K N 0.969 121.482 120.400 0.189 0.000 2.504 151 K HA 0.058 4.378 4.320 0.000 0.000 0.195 151 K C 0.794 177.508 176.600 0.190 0.000 1.036 151 K CA 0.774 57.161 56.287 0.168 0.000 0.984 151 K CB 0.147 32.701 32.500 0.090 0.000 0.788 151 K HN 0.502 nan 8.250 nan 0.000 0.488 152 G N 0.473 109.431 108.800 0.264 0.000 2.697 152 G HA2 -0.020 3.940 3.960 0.000 0.000 0.686 152 G HA3 -0.020 3.940 3.960 0.000 0.000 0.686 152 G C -0.632 174.305 174.900 0.062 0.000 1.179 152 G CA -0.709 44.482 45.100 0.152 0.000 0.765 152 G HN 0.241 nan 8.290 nan 0.000 0.649 153 A N 0.733 123.542 122.820 -0.019 0.000 2.531 153 A HA 0.618 4.938 4.320 0.000 0.000 0.236 153 A C 1.095 178.514 177.584 -0.274 0.000 1.062 153 A CA 1.243 53.193 52.037 -0.145 0.000 0.760 153 A CB 0.204 19.061 19.000 -0.238 0.000 0.995 153 A HN 1.124 nan 8.150 nan 0.000 0.501 154 K N 0.655 120.947 120.400 -0.181 0.000 2.617 154 K HA 0.254 4.574 4.320 0.000 0.000 0.184 154 K C -1.438 175.102 176.600 -0.099 0.000 1.295 154 K CA -0.103 56.086 56.287 -0.162 0.000 1.112 154 K CB 0.355 32.806 32.500 -0.083 0.000 1.069 154 K HN 0.484 nan 8.250 nan 0.000 0.570 155 L N 0.322 121.498 121.223 -0.078 0.000 2.424 155 L HA 0.576 4.916 4.340 0.000 0.000 0.258 155 L C -0.633 176.235 176.870 -0.003 0.000 0.995 155 L CA -0.658 54.165 54.840 -0.027 0.000 0.821 155 L CB 1.736 43.796 42.059 0.001 0.000 1.383 155 L HN 0.160 nan 8.230 nan 0.000 0.410 156 A N 2.329 125.162 122.820 0.022 0.000 1.867 156 A HA -0.178 4.142 4.320 0.000 0.000 0.248 156 A C 0.757 178.397 177.584 0.094 0.000 1.313 156 A CA 1.592 53.665 52.037 0.060 0.000 0.732 156 A CB -1.032 18.022 19.000 0.091 0.000 1.196 156 A HN 0.859 nan 8.150 nan 0.000 0.275 157 R N 0.380 120.916 120.500 0.061 0.000 2.496 157 R HA 0.474 4.814 4.340 0.000 0.000 0.369 157 R C 0.766 177.100 176.300 0.056 0.000 0.896 157 R CA 0.307 56.462 56.100 0.092 0.000 1.147 157 R CB -0.020 30.302 30.300 0.037 0.000 1.697 157 R HN 1.211 nan 8.270 nan 0.000 0.518 158 A N 2.022 124.858 122.820 0.027 0.000 2.734 158 A HA 0.635 4.955 4.320 0.000 0.000 0.279 158 A C 0.619 178.183 177.584 -0.032 0.000 1.386 158 A CA 0.209 52.245 52.037 -0.001 0.000 0.987 158 A CB -0.432 18.574 19.000 0.011 0.000 1.041 158 A HN 0.616 nan 8.150 nan 0.000 0.569 159 A N -1.436 121.358 122.820 -0.043 0.000 1.736 159 A HA 0.405 4.725 4.320 0.000 0.000 0.241 159 A C 1.572 179.143 177.584 -0.022 0.000 1.265 159 A CA 0.844 52.843 52.037 -0.064 0.000 0.638 159 A CB -1.495 17.415 19.000 -0.151 0.000 1.317 159 A HN 2.565 nan 8.150 nan 0.000 0.231 160 G N 1.047 109.828 108.800 -0.033 0.000 2.179 160 G HA2 0.060 4.020 3.960 0.000 0.000 0.260 160 G HA3 0.060 4.020 3.960 0.000 0.000 0.260 160 G C 1.429 176.326 174.900 -0.005 0.000 0.977 160 G CA 1.604 46.695 45.100 -0.016 0.000 0.641 160 G HN 3.031 nan 8.290 nan 0.000 0.533 161 T N -1.165 113.389 114.554 -0.002 0.000 2.754 161 T HA 0.750 5.100 4.350 0.000 0.000 0.286 161 T C 0.248 174.965 174.700 0.029 0.000 0.997 161 T CA 0.883 62.994 62.100 0.019 0.000 0.982 161 T CB 1.836 70.722 68.868 0.030 0.000 1.027 161 T HN 2.004 nan 8.240 nan 0.000 0.529 162 S N -0.972 114.757 115.700 0.048 0.000 2.614 162 S HA 0.639 5.109 4.470 0.000 0.000 0.280 162 S C -1.001 173.636 174.600 0.060 0.000 1.111 162 S CA -0.836 57.405 58.200 0.069 0.000 0.847 162 S CB 0.602 63.833 63.200 0.050 0.000 1.079 162 S HN 1.582 nan 8.310 nan 0.000 0.452 163 A N 0.940 123.802 122.820 0.071 0.000 2.380 163 A HA 0.873 5.193 4.320 0.000 0.000 0.315 163 A C -0.756 176.858 177.584 0.050 0.000 1.101 163 A CA -0.727 51.342 52.037 0.053 0.000 0.771 163 A CB 1.896 20.927 19.000 0.052 0.000 1.287 163 A HN 0.864 nan 8.150 nan 0.000 0.436 164 Q N 1.982 121.805 119.800 0.037 0.000 2.325 164 Q HA 0.434 4.774 4.340 0.000 0.000 0.270 164 Q C -1.003 175.013 176.000 0.027 0.000 1.020 164 Q CA -0.795 55.027 55.803 0.033 0.000 0.785 164 Q CB 1.007 29.760 28.738 0.026 0.000 1.259 164 Q HN 0.677 nan 8.270 nan 0.000 0.452 165 I N 3.579 124.166 120.570 0.028 0.000 2.752 165 I HA -0.137 4.033 4.170 0.000 0.000 0.289 165 I C 0.756 176.882 176.117 0.014 0.000 1.197 165 I CA 0.960 62.273 61.300 0.022 0.000 1.432 165 I CB 0.983 38.997 38.000 0.024 0.000 1.359 165 I HN 0.880 nan 8.210 nan 0.000 0.571 166 Q N 3.847 123.652 119.800 0.008 0.000 2.422 166 Q HA 0.324 4.664 4.340 0.000 0.000 0.255 166 Q C 0.421 176.419 176.000 -0.004 0.000 0.864 166 Q CA 0.670 56.474 55.803 0.002 0.000 0.968 166 Q CB 1.200 29.938 28.738 -0.000 0.000 1.130 166 Q HN 0.931 nan 8.270 nan 0.000 0.556 167 G N -0.971 107.825 108.800 -0.006 0.000 2.500 167 G HA2 0.550 4.510 3.960 0.000 0.000 0.299 167 G HA3 0.550 4.510 3.960 0.000 0.000 0.299 167 G C -1.534 173.358 174.900 -0.013 0.000 1.242 167 G CA -0.896 44.196 45.100 -0.012 0.000 0.859 167 G HN -0.080 nan 8.290 nan 0.000 0.481 168 R N -0.081 120.407 120.500 -0.019 0.000 2.740 168 R HA 0.593 4.933 4.340 0.000 0.000 0.273 168 R C -1.495 174.793 176.300 -0.022 0.000 0.998 168 R CA -0.736 55.351 56.100 -0.022 0.000 0.900 168 R CB 2.320 32.597 30.300 -0.039 0.000 1.223 168 R HN 0.566 nan 8.270 nan 0.000 0.466 169 E N 1.121 121.312 120.200 -0.014 0.000 4.090 169 E HA 0.211 4.561 4.350 0.000 0.000 0.235 169 E C 0.546 177.114 176.600 -0.053 0.000 1.187 169 E CA 0.211 56.602 56.400 -0.014 0.000 1.308 169 E CB 1.150 30.865 29.700 0.025 0.000 1.222 169 E HN 0.984 nan 8.360 nan 0.000 0.414 170 G N 2.363 111.113 108.800 -0.082 0.000 2.595 170 G HA2 -0.374 3.586 3.960 0.000 0.000 0.297 170 G HA3 -0.374 3.586 3.960 0.000 0.000 0.297 170 G C 0.695 175.475 174.900 -0.199 0.000 1.181 170 G CA 0.460 45.484 45.100 -0.126 0.000 0.963 170 G HN 0.389 nan 8.290 nan 0.000 0.541 171 D N 0.314 120.512 120.400 -0.337 0.000 2.348 171 D HA 0.152 4.792 4.640 0.000 0.000 0.216 171 D C 0.729 176.593 176.300 -0.727 0.000 0.970 171 D CA 1.015 54.678 54.000 -0.561 0.000 0.889 171 D CB 0.086 40.452 40.800 -0.723 0.000 0.912 171 D HN 0.292 nan 8.370 nan 0.000 0.524 172 Y N -0.476 119.663 120.300 -0.269 0.000 2.654 172 Y HA 0.455 5.005 4.550 0.000 0.000 0.328 172 Y C 0.194 176.010 175.900 -0.140 0.000 1.174 172 Y CA -1.593 56.373 58.100 -0.224 0.000 1.293 172 Y CB 1.233 39.560 38.460 -0.222 0.000 1.464 172 Y HN -0.375 nan 8.280 nan 0.000 0.559 173 V N 2.413 122.411 119.914 0.140 0.000 2.697 173 V HA 0.423 4.543 4.120 0.000 0.000 0.296 173 V C -1.271 174.830 176.094 0.010 0.000 1.140 173 V CA -0.790 61.538 62.300 0.046 0.000 0.921 173 V CB 0.592 32.442 31.823 0.045 0.000 1.036 173 V HN 0.556 nan 8.190 nan 0.000 0.438 174 I N 6.941 127.503 120.570 -0.013 0.000 2.813 174 I HA 0.309 4.479 4.170 0.000 0.000 0.287 174 I C 0.192 176.304 176.117 -0.009 0.000 1.196 174 I CA 0.697 61.980 61.300 -0.028 0.000 1.421 174 I CB 0.399 38.382 38.000 -0.028 0.000 1.365 174 I HN 0.521 nan 8.210 nan 0.000 0.591 175 L N 4.321 125.539 121.223 -0.008 0.000 2.422 175 L HA 0.512 4.852 4.340 0.000 0.000 0.264 175 L C -0.486 176.389 176.870 0.008 0.000 0.984 175 L CA -1.129 53.716 54.840 0.007 0.000 0.819 175 L CB 2.179 44.248 42.059 0.017 0.000 1.330 175 L HN 0.544 nan 8.230 nan 0.000 0.410 176 R N 3.723 124.231 120.500 0.014 0.000 2.235 176 R HA 0.517 4.857 4.340 0.000 0.000 0.338 176 R C -1.283 175.028 176.300 0.019 0.000 1.087 176 R CA -0.133 55.975 56.100 0.014 0.000 0.948 176 R CB 0.027 30.336 30.300 0.015 0.000 1.099 176 R HN 0.493 nan 8.270 nan 0.000 0.483 177 L N 6.710 127.944 121.223 0.017 0.000 2.439 177 L HA 0.390 4.730 4.340 0.000 0.000 0.259 177 L C -1.338 175.545 176.870 0.021 0.000 1.129 177 L CA -2.446 52.407 54.840 0.021 0.000 0.803 177 L CB 1.021 43.090 42.059 0.018 0.000 1.161 177 L HN 0.486 nan 8.230 nan 0.000 0.462 178 P HA -0.170 nan 4.420 nan 0.000 0.216 178 P C 1.570 178.882 177.300 0.020 0.000 1.157 178 P CA 1.321 64.435 63.100 0.023 0.000 0.880 178 P CB 0.219 31.934 31.700 0.025 0.000 0.791 179 S N -1.879 113.832 115.700 0.018 0.000 2.402 179 S HA -0.088 4.382 4.470 0.000 0.000 0.233 179 S C 1.758 176.366 174.600 0.014 0.000 1.030 179 S CA 1.675 59.885 58.200 0.016 0.000 1.003 179 S CB -1.127 62.081 63.200 0.014 0.000 0.813 179 S HN 0.438 nan 8.310 nan 0.000 0.477 180 G N 0.997 109.806 108.800 0.014 0.000 2.179 180 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 180 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 180 G C -0.090 174.815 174.900 0.010 0.000 0.990 180 G CA 0.176 45.283 45.100 0.012 0.000 0.646 180 G HN 0.594 nan 8.290 nan 0.000 0.517 181 E N 0.677 120.883 120.200 0.010 0.000 2.354 181 E HA 0.498 4.848 4.350 0.000 0.000 0.269 181 E C 0.188 176.792 176.600 0.007 0.000 1.036 181 E CA -0.645 55.760 56.400 0.008 0.000 0.876 181 E CB 0.314 30.019 29.700 0.009 0.000 1.009 181 E HN 0.309 nan 8.360 nan 0.000 0.416 182 L N 4.629 125.854 121.223 0.003 0.000 2.264 182 L HA 0.437 4.777 4.340 0.000 0.000 0.289 182 L C 0.149 177.016 176.870 -0.006 0.000 1.044 182 L CA -0.517 54.321 54.840 -0.003 0.000 0.807 182 L CB 1.058 43.113 42.059 -0.008 0.000 1.192 182 L HN 0.533 nan 8.230 nan 0.000 0.425 183 R N 3.069 123.564 120.500 -0.008 0.000 2.599 183 R HA 0.356 4.696 4.340 0.000 0.000 0.295 183 R C -0.901 175.364 176.300 -0.058 0.000 0.963 183 R CA -0.648 55.445 56.100 -0.011 0.000 0.883 183 R CB 1.434 31.742 30.300 0.014 0.000 1.171 183 R HN 0.371 nan 8.270 nan 0.000 0.450 184 K N 2.974 123.290 120.400 -0.140 0.000 2.312 184 K HA 0.276 4.596 4.320 0.000 0.000 0.287 184 K C -0.802 175.599 176.600 -0.330 0.000 1.062 184 K CA -0.377 55.720 56.287 -0.317 0.000 0.934 184 K CB 1.403 33.532 32.500 -0.618 0.000 1.027 184 K HN 0.257 nan 8.250 nan 0.000 0.478 185 V N 2.245 122.068 119.914 -0.150 0.000 2.815 185 V HA 0.132 4.252 4.120 0.000 0.000 0.314 185 V C -0.277 176.007 176.094 0.317 0.000 1.064 185 V CA -1.019 61.307 62.300 0.043 0.000 0.952 185 V CB 1.624 33.504 31.823 0.094 0.000 1.020 185 V HN 0.744 nan 8.190 nan 0.000 0.439 186 H N 1.601 120.923 119.070 0.420 0.000 2.803 186 H HA 0.283 4.839 4.556 0.000 0.000 0.330 186 H C 1.345 176.800 175.328 0.212 0.000 1.057 186 H CA 0.944 57.273 56.048 0.469 0.000 1.458 186 H CB 1.507 31.478 29.762 0.348 0.000 1.470 186 H HN 0.801 nan 8.280 nan 0.000 0.560 187 G N 3.789 112.599 108.800 0.016 0.000 2.462 187 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 187 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 187 G C 1.303 176.327 174.900 0.207 0.000 1.121 187 G CA 0.493 45.642 45.100 0.083 0.000 0.758 187 G HN 0.633 nan 8.290 nan 0.000 0.559 188 E N -0.089 120.383 120.200 0.453 0.000 2.150 188 E HA -0.037 4.313 4.350 0.000 0.000 0.193 188 E C 1.358 178.044 176.600 0.144 0.000 0.985 188 E CA -0.029 56.517 56.400 0.243 0.000 0.814 188 E CB -0.607 29.190 29.700 0.162 0.000 0.752 188 E HN 0.271 nan 8.360 nan 0.000 0.466 189 C N 2.451 121.879 119.300 0.215 0.000 2.437 189 C HA -0.089 4.371 4.460 0.000 0.000 0.399 189 C C 0.821 175.912 174.990 0.169 0.000 1.478 189 C CA -0.335 58.807 59.018 0.206 0.000 1.538 189 C CB -1.644 26.224 27.740 0.214 0.000 2.506 189 C HN 0.162 nan 8.230 nan 0.000 0.603 190 Y N 1.409 121.805 120.300 0.161 0.000 2.314 190 Y HA 0.486 5.036 4.550 0.000 0.000 0.334 190 Y C 0.673 176.633 175.900 0.100 0.000 1.266 190 Y CA 0.774 58.965 58.100 0.153 0.000 1.391 190 Y CB 0.632 39.236 38.460 0.240 0.000 1.306 190 Y HN 0.848 nan 8.280 nan 0.000 0.558 191 A N 0.746 123.682 122.820 0.194 0.000 2.609 191 A HA 0.608 4.928 4.320 0.000 0.000 0.291 191 A C -1.163 176.455 177.584 0.056 0.000 1.096 191 A CA -0.570 51.518 52.037 0.085 0.000 0.684 191 A CB 1.568 20.595 19.000 0.045 0.000 1.282 191 A HN 0.515 nan 8.150 nan 0.000 0.412 192 T N 0.696 115.197 114.554 -0.089 0.000 2.991 192 T HA 0.445 4.795 4.350 0.000 0.000 0.347 192 T C -0.334 174.331 174.700 -0.058 0.000 1.122 192 T CA -0.008 62.029 62.100 -0.105 0.000 1.062 192 T CB -0.034 68.705 68.868 -0.216 0.000 1.043 192 T HN 2.013 nan 8.240 nan 0.000 0.491 193 V N 5.728 125.678 119.914 0.060 0.000 2.889 193 V HA 0.358 4.478 4.120 0.000 0.000 0.293 193 V C 0.857 177.073 176.094 0.203 0.000 1.273 193 V CA 2.312 64.680 62.300 0.114 0.000 1.365 193 V CB -0.761 31.117 31.823 0.091 0.000 0.837 193 V HN 1.579 nan 8.190 nan 0.000 0.492 194 G N 3.773 112.699 108.800 0.210 0.000 2.423 194 G HA2 0.477 4.437 3.960 0.000 0.000 0.684 194 G HA3 0.477 4.437 3.960 0.000 0.000 0.684 194 G C -0.455 174.553 174.900 0.179 0.000 1.309 194 G CA -0.409 44.799 45.100 0.181 0.000 0.950 194 G HN 2.156 nan 8.290 nan 0.000 0.587 195 A N -0.834 121.978 122.820 -0.015 0.000 2.279 195 A HA 0.798 5.118 4.320 0.000 0.000 0.303 195 A C 1.592 178.970 177.584 -0.342 0.000 1.108 195 A CA 0.399 52.375 52.037 -0.101 0.000 0.830 195 A CB 1.257 20.228 19.000 -0.047 0.000 1.106 195 A HN 1.813 nan 8.150 nan 0.000 0.493 196 V N 1.193 120.923 119.914 -0.307 0.000 2.358 196 V HA 0.256 4.376 4.120 0.000 0.000 0.246 196 V C 1.456 177.430 176.094 -0.199 0.000 1.047 196 V CA 1.589 63.681 62.300 -0.347 0.000 1.035 196 V CB -2.060 29.673 31.823 -0.150 0.000 0.658 196 V HN 2.074 nan 8.190 nan 0.000 0.452 197 G N -0.110 108.621 108.800 -0.116 0.000 2.663 197 G HA2 -0.151 3.809 3.960 0.000 0.000 0.686 197 G HA3 -0.151 3.809 3.960 0.000 0.000 0.686 197 G C 0.023 174.896 174.900 -0.045 0.000 1.246 197 G CA 0.000 45.057 45.100 -0.072 0.000 0.795 197 G HN 0.810 nan 8.290 nan 0.000 0.627 198 N N -1.455 117.232 118.700 -0.023 0.000 2.756 198 N HA -0.120 4.620 4.740 0.000 0.000 0.248 198 N C 1.449 176.973 175.510 0.023 0.000 1.062 198 N CA 1.142 54.191 53.050 -0.002 0.000 0.696 198 N CB -1.027 37.449 38.487 -0.017 0.000 0.946 198 N HN 2.062 nan 8.380 nan 0.000 0.548 199 A N -0.233 122.594 122.820 0.012 0.000 2.172 199 A HA -0.113 4.207 4.320 0.000 0.000 0.216 199 A C 1.691 179.297 177.584 0.037 0.000 1.154 199 A CA 1.365 53.416 52.037 0.023 0.000 0.701 199 A CB -0.009 18.994 19.000 0.005 0.000 0.789 199 A HN 0.597 nan 8.150 nan 0.000 0.465 200 D N -1.017 119.400 120.400 0.029 0.000 2.178 200 D HA -0.155 4.485 4.640 0.000 0.000 0.202 200 D C 1.563 177.876 176.300 0.022 0.000 0.974 200 D CA 1.493 55.499 54.000 0.009 0.000 0.841 200 D CB -0.376 40.415 40.800 -0.015 0.000 0.953 200 D HN 0.732 nan 8.370 nan 0.000 0.478 201 H N 2.462 121.512 119.070 -0.033 0.000 2.337 201 H HA -0.231 4.325 4.556 0.000 0.000 0.288 201 H C 1.928 177.248 175.328 -0.013 0.000 1.117 201 H CA 2.788 58.822 56.048 -0.023 0.000 1.205 201 H CB -0.064 29.687 29.762 -0.017 0.000 1.353 201 H HN 0.154 nan 8.280 nan 0.000 0.480 202 K N -0.508 119.886 120.400 -0.010 0.000 2.442 202 K HA -0.139 4.181 4.320 0.000 0.000 0.199 202 K C 0.966 177.503 176.600 -0.105 0.000 1.044 202 K CA 1.698 57.948 56.287 -0.062 0.000 0.941 202 K CB 0.028 32.536 32.500 0.013 0.000 0.759 202 K HN 0.403 nan 8.250 nan 0.000 0.472 203 N N 1.456 120.095 118.700 -0.101 0.000 2.254 203 N HA 0.099 4.839 4.740 0.000 0.000 0.190 203 N C 0.714 176.169 175.510 -0.092 0.000 1.107 203 N CA 0.113 53.114 53.050 -0.081 0.000 0.869 203 N CB 0.186 38.642 38.487 -0.052 0.000 0.983 203 N HN 0.425 nan 8.380 nan 0.000 0.487 204 I N -0.570 119.920 120.570 -0.134 0.000 2.648 204 I HA 0.152 4.322 4.170 0.000 0.000 0.284 204 I C -0.012 176.059 176.117 -0.077 0.000 1.153 204 I CA -0.283 60.962 61.300 -0.093 0.000 1.426 204 I CB 0.686 38.628 38.000 -0.097 0.000 1.381 204 I HN -0.398 nan 8.210 nan 0.000 0.571 205 V N 7.556 127.453 119.914 -0.029 0.000 2.350 205 V HA 0.168 4.288 4.120 0.000 0.000 0.276 205 V C 1.076 177.166 176.094 -0.007 0.000 1.028 205 V CA -0.351 61.934 62.300 -0.026 0.000 0.860 205 V CB 1.347 33.167 31.823 -0.005 0.000 0.990 205 V HN 0.848 nan 8.190 nan 0.000 0.453 206 L N 4.415 125.617 121.223 -0.036 0.000 1.978 206 L HA -0.110 4.230 4.340 0.000 0.000 0.218 206 L C 1.963 178.797 176.870 -0.061 0.000 1.075 206 L CA 2.384 57.194 54.840 -0.049 0.000 0.767 206 L CB -0.485 41.530 42.059 -0.074 0.000 0.890 206 L HN 0.981 nan 8.230 nan 0.000 0.434 207 G N -0.777 107.995 108.800 -0.047 0.000 3.597 207 G HA2 -0.223 3.737 3.960 0.000 0.000 0.202 207 G HA3 -0.223 3.737 3.960 0.000 0.000 0.202 207 G C 0.195 175.054 174.900 -0.068 0.000 1.702 207 G CA 0.160 45.239 45.100 -0.034 0.000 1.354 207 G HN 0.420 nan 8.290 nan 0.000 0.609 208 K N 0.242 120.549 120.400 -0.155 0.000 2.316 208 K HA 0.893 5.213 4.320 0.000 0.000 0.234 208 K C 1.374 177.867 176.600 -0.177 0.000 1.054 208 K CA 0.020 56.213 56.287 -0.157 0.000 0.879 208 K CB 1.733 34.120 32.500 -0.189 0.000 1.252 208 K HN 0.828 nan 8.250 nan 0.000 0.471 209 A N 0.825 123.560 122.820 -0.143 0.000 1.969 209 A HA 0.062 4.382 4.320 0.000 0.000 0.218 209 A C 1.309 178.784 177.584 -0.181 0.000 1.169 209 A CA 1.476 53.439 52.037 -0.124 0.000 0.635 209 A CB -1.214 17.741 19.000 -0.076 0.000 0.810 209 A HN 0.795 nan 8.150 nan 0.000 0.445 210 G N -2.627 106.017 108.800 -0.261 0.000 2.479 210 G HA2 0.296 4.256 3.960 0.000 0.000 0.275 210 G HA3 0.296 4.256 3.960 0.000 0.000 0.275 210 G C 0.694 175.147 174.900 -0.744 0.000 1.421 210 G CA 0.647 45.493 45.100 -0.424 0.000 1.059 210 G HN 0.589 nan 8.290 nan 0.000 0.535 211 R N -2.676 116.862 120.500 -1.603 0.000 1.300 211 R HA -0.279 4.061 4.340 0.000 0.000 0.029 211 R C 2.464 178.597 176.300 -0.278 0.000 0.959 211 R CA 2.548 58.023 56.100 -1.042 0.000 1.961 211 R CB -1.812 28.058 30.300 -0.718 0.000 0.177 211 R HN 0.472 nan 8.270 nan 0.000 0.727 212 S N -0.164 115.413 115.700 -0.206 0.000 2.393 212 S HA -0.249 4.221 4.470 0.000 0.000 0.234 212 S C 1.614 176.228 174.600 0.022 0.000 1.064 212 S CA 1.791 59.959 58.200 -0.054 0.000 1.088 212 S CB -0.282 62.881 63.200 -0.062 0.000 0.939 212 S HN 0.333 nan 8.310 nan 0.000 0.448 213 R N 0.144 120.642 120.500 -0.004 0.000 2.066 213 R HA -0.020 4.320 4.340 0.000 0.000 0.232 213 R C 1.954 178.419 176.300 0.275 0.000 1.131 213 R CA 1.099 57.270 56.100 0.118 0.000 0.955 213 R CB -1.170 29.199 30.300 0.116 0.000 0.851 213 R HN 0.519 nan 8.270 nan 0.000 0.432 214 W N 1.163 122.513 121.300 0.083 0.000 2.321 214 W HA -0.107 4.553 4.660 -0.000 0.000 0.285 214 W C 1.514 178.110 176.519 0.127 0.000 1.213 214 W CA 0.499 57.910 57.345 0.110 0.000 1.205 214 W CB -0.852 28.678 29.460 0.117 0.000 1.134 214 W HN 0.035 nan 8.180 nan 0.000 0.549 215 L N 0.365 121.786 121.223 0.331 0.000 2.737 215 L HA 0.282 4.622 4.340 0.000 0.000 0.236 215 L C 1.583 178.566 176.870 0.189 0.000 1.219 215 L CA 0.343 55.326 54.840 0.238 0.000 1.021 215 L CB -0.905 41.266 42.059 0.188 0.000 1.291 215 L HN 0.131 nan 8.230 nan 0.000 0.470 216 G N 1.179 110.096 108.800 0.196 0.000 2.305 216 G HA2 -0.313 3.647 3.960 0.000 0.000 0.287 216 G HA3 -0.313 3.647 3.960 0.000 0.000 0.287 216 G C 0.268 175.255 174.900 0.145 0.000 1.036 216 G CA 0.031 45.227 45.100 0.160 0.000 0.887 216 G HN 0.473 nan 8.290 nan 0.000 0.505 217 R N 0.434 121.016 120.500 0.138 0.000 2.312 217 R HA 0.265 4.605 4.340 0.000 0.000 0.310 217 R C 0.655 177.032 176.300 0.127 0.000 1.064 217 R CA -0.936 55.244 56.100 0.132 0.000 0.983 217 R CB 0.912 31.278 30.300 0.109 0.000 1.139 217 R HN 0.194 nan 8.270 nan 0.000 0.536 218 R N 2.633 123.232 120.500 0.164 0.000 2.811 218 R HA 0.084 4.424 4.340 0.000 0.000 0.265 218 R C -1.961 174.430 176.300 0.152 0.000 1.026 218 R CA -1.280 54.925 56.100 0.174 0.000 1.142 218 R CB -0.052 30.385 30.300 0.229 0.000 1.027 218 R HN 0.384 nan 8.270 nan 0.000 0.465 219 P HA -0.002 nan 4.420 nan 0.000 0.268 219 P C -0.846 176.379 177.300 -0.124 0.000 1.204 219 P CA 0.319 63.428 63.100 0.016 0.000 0.768 219 P CB 0.449 32.170 31.700 0.034 0.000 0.842 220 H N 1.634 120.382 119.070 -0.536 0.000 2.459 220 H HA 0.466 5.022 4.556 0.000 0.000 0.332 220 H C -0.703 174.222 175.328 -0.670 0.000 1.094 220 H CA -1.089 54.169 56.048 -1.317 0.000 1.224 220 H CB 1.400 30.541 29.762 -1.036 0.000 1.449 220 H HN 0.234 nan 8.280 nan 0.000 0.484 221 V N 6.388 126.148 119.914 -0.256 0.000 2.435 221 V HA 0.422 4.542 4.120 0.000 0.000 0.290 221 V C -0.175 175.990 176.094 0.119 0.000 1.030 221 V CA -0.808 61.525 62.300 0.055 0.000 0.881 221 V CB 1.056 32.937 31.823 0.097 0.000 0.983 221 V HN 0.901 nan 8.190 nan 0.000 0.445 222 R N 4.605 125.126 120.500 0.034 0.000 2.698 222 R HA 0.224 4.564 4.340 0.000 0.000 0.266 222 R C 1.393 177.626 176.300 -0.112 0.000 1.026 222 R CA 0.456 56.542 56.100 -0.023 0.000 1.102 222 R CB 0.180 30.451 30.300 -0.048 0.000 0.978 222 R HN 0.979 nan 8.270 nan 0.000 0.436 223 G N 1.739 110.376 108.800 -0.272 0.000 2.707 223 G HA2 -0.114 3.846 3.960 0.000 0.000 0.192 223 G HA3 -0.114 3.846 3.960 0.000 0.000 0.192 223 G C -0.018 174.665 174.900 -0.362 0.000 1.471 223 G CA 0.355 44.999 45.100 -0.761 0.000 0.865 223 G HN 0.805 nan 8.290 nan 0.000 0.529 224 A N -0.548 122.163 122.820 -0.182 0.000 2.547 224 A HA 0.420 4.740 4.320 0.000 0.000 0.269 224 A C 1.112 178.655 177.584 -0.069 0.000 1.041 224 A CA 1.643 53.650 52.037 -0.050 0.000 0.855 224 A CB -1.002 17.993 19.000 -0.008 0.000 0.934 224 A HN 2.250 nan 8.150 nan 0.000 0.521 225 A N 1.925 124.708 122.820 -0.062 0.000 2.533 225 A HA 0.212 4.532 4.320 0.000 0.000 0.218 225 A C 0.117 177.678 177.584 -0.039 0.000 2.851 225 A CA 0.452 52.463 52.037 -0.044 0.000 1.585 225 A CB -1.579 17.394 19.000 -0.045 0.000 0.169 225 A HN 0.953 nan 8.150 nan 0.000 0.564 226 M N -0.577 118.995 119.600 -0.047 0.000 2.744 226 M HA 0.505 4.985 4.480 0.000 0.000 0.283 226 M C -0.662 175.629 176.300 -0.015 0.000 1.275 226 M CA -0.915 54.367 55.300 -0.029 0.000 0.796 226 M CB 1.180 33.759 32.600 -0.034 0.000 1.739 226 M HN 0.229 nan 8.290 nan 0.000 0.454 227 N N 1.298 119.995 118.700 -0.005 0.000 2.489 227 N HA 0.383 5.123 4.740 0.000 0.000 0.284 227 N C -2.063 173.453 175.510 0.009 0.000 1.158 227 N CA -1.343 51.708 53.050 0.001 0.000 0.965 227 N CB 0.447 38.933 38.487 -0.002 0.000 1.195 227 N HN 0.392 nan 8.380 nan 0.000 0.506 228 P HA -0.210 nan 4.420 nan 0.000 0.219 228 P C 0.784 178.083 177.300 -0.001 0.000 1.144 228 P CA 1.187 64.295 63.100 0.013 0.000 0.806 228 P CB 0.156 31.862 31.700 0.010 0.000 0.771 229 V N 0.941 120.852 119.914 -0.005 0.000 2.453 229 V HA -0.140 3.980 4.120 0.000 0.000 0.247 229 V C 2.064 178.142 176.094 -0.025 0.000 1.048 229 V CA 2.091 64.383 62.300 -0.013 0.000 1.049 229 V CB -1.075 30.742 31.823 -0.010 0.000 0.672 229 V HN 0.121 nan 8.190 nan 0.000 0.457 230 D N -1.937 118.452 120.400 -0.019 0.000 2.366 230 D HA 0.104 4.744 4.640 0.000 0.000 0.205 230 D C 0.605 176.884 176.300 -0.034 0.000 1.022 230 D CA 0.569 54.550 54.000 -0.033 0.000 0.868 230 D CB 0.492 41.281 40.800 -0.019 0.000 0.953 230 D HN 0.477 nan 8.370 nan 0.000 0.514 231 H N -1.293 117.686 119.070 -0.151 0.000 3.060 231 H HA 0.126 4.682 4.556 0.000 0.000 0.330 231 H C -2.297 172.921 175.328 -0.184 0.000 1.305 231 H CA -0.957 54.956 56.048 -0.225 0.000 1.209 231 H CB 1.977 31.588 29.762 -0.251 0.000 1.913 231 H HN -0.382 nan 8.280 nan 0.000 0.534 232 P HA -0.114 nan 4.420 nan 0.000 0.212 232 P C -0.117 177.330 177.300 0.244 0.000 1.178 232 P CA 1.551 64.656 63.100 0.008 0.000 0.915 232 P CB -0.028 31.564 31.700 -0.180 0.000 0.788 233 H N -1.499 117.746 119.070 0.293 0.000 2.757 233 H HA 0.441 4.997 4.556 0.000 0.000 0.370 233 H C 0.618 175.954 175.328 0.014 0.000 1.172 233 H CA -0.395 55.684 56.048 0.050 0.000 1.426 233 H CB -0.021 29.694 29.762 -0.078 0.000 1.438 233 H HN 0.234 nan 8.280 nan 0.000 0.612 234 G N 0.097 108.958 108.800 0.102 0.000 2.781 234 G HA2 0.378 4.338 3.960 0.000 0.000 0.468 234 G HA3 0.378 4.338 3.960 0.000 0.000 0.468 234 G C -0.068 174.847 174.900 0.026 0.000 1.186 234 G CA -0.266 44.854 45.100 0.034 0.000 1.220 234 G HN 1.121 nan 8.290 nan 0.000 0.564 235 G N 0.339 109.146 108.800 0.011 0.000 2.233 235 G HA2 0.564 4.524 3.960 0.000 0.000 0.162 235 G HA3 0.564 4.524 3.960 0.000 0.000 0.162 235 G C 1.231 176.133 174.900 0.003 0.000 1.327 235 G CA 1.312 46.416 45.100 0.007 0.000 1.187 235 G HN 2.445 nan 8.290 nan 0.000 0.479 236 G N 0.939 109.741 108.800 0.003 0.000 2.040 236 G HA2 0.047 4.007 3.960 0.000 0.000 0.246 236 G HA3 0.047 4.007 3.960 0.000 0.000 0.246 236 G C 0.353 175.251 174.900 -0.004 0.000 0.758 236 G CA 1.643 46.743 45.100 -0.000 0.000 1.069 236 G HN 0.668 nan 8.290 nan 0.000 0.367 237 E N -0.282 119.916 120.200 -0.005 0.000 2.345 237 E HA 0.550 4.900 4.350 0.000 0.000 0.259 237 E C 0.911 177.506 176.600 -0.009 0.000 1.117 237 E CA 0.537 56.932 56.400 -0.008 0.000 0.913 237 E CB 1.358 31.053 29.700 -0.007 0.000 1.057 237 E HN 1.213 nan 8.360 nan 0.000 0.432 238 G N 2.215 111.009 108.800 -0.011 0.000 2.511 238 G HA2 -0.102 3.858 3.960 0.000 0.000 0.205 238 G HA3 -0.102 3.858 3.960 0.000 0.000 0.205 238 G C -0.291 174.600 174.900 -0.015 0.000 1.098 238 G CA -0.374 44.719 45.100 -0.012 0.000 0.812 238 G HN 0.373 nan 8.290 nan 0.000 0.497 239 R N -2.123 118.366 120.500 -0.018 0.000 3.683 239 R HA 0.106 4.446 4.340 0.000 0.000 0.557 239 R C 0.042 176.327 176.300 -0.025 0.000 0.304 239 R CA 1.581 57.667 56.100 -0.023 0.000 1.724 239 R CB -1.260 29.026 30.300 -0.024 0.000 1.069 239 R HN 2.373 nan 8.270 nan 0.000 0.564 240 A N 1.445 124.246 122.820 -0.033 0.000 2.590 240 A HA 0.535 4.855 4.320 0.000 0.000 0.294 240 A C -2.537 175.014 177.584 -0.055 0.000 1.046 240 A CA -0.837 51.178 52.037 -0.036 0.000 0.684 240 A CB 1.622 20.605 19.000 -0.027 0.000 1.279 240 A HN 0.505 nan 8.150 nan 0.000 0.415 241 P HA 0.441 nan 4.420 nan 0.000 0.219 241 P C 0.481 177.713 177.300 -0.114 0.000 1.847 241 P CA -0.243 62.808 63.100 -0.081 0.000 1.059 241 P CB 0.483 32.148 31.700 -0.059 0.000 1.900 242 R N 1.835 122.231 120.500 -0.174 0.000 3.176 242 R HA -0.270 4.070 4.340 0.000 0.000 0.242 242 R C 1.391 177.630 176.300 -0.101 0.000 0.813 242 R CA 2.860 58.803 56.100 -0.262 0.000 1.271 242 R CB -2.258 27.827 30.300 -0.359 0.000 0.686 242 R HN 0.602 nan 8.270 nan 0.000 0.571 243 G N -0.316 108.437 108.800 -0.078 0.000 2.370 243 G HA2 -0.052 3.908 3.960 0.000 0.000 0.174 243 G HA3 -0.052 3.908 3.960 0.000 0.000 0.174 243 G C -0.455 174.436 174.900 -0.016 0.000 1.002 243 G CA 0.489 45.572 45.100 -0.028 0.000 0.730 243 G HN 0.550 nan 8.290 nan 0.000 0.497 244 R N -0.545 119.935 120.500 -0.033 0.000 0.961 244 R HA -0.045 4.295 4.340 0.000 0.000 0.431 244 R C -3.300 173.016 176.300 0.027 0.000 1.361 244 R CA 0.698 56.791 56.100 -0.010 0.000 1.076 244 R CB -1.158 29.141 30.300 -0.001 0.000 3.235 244 R HN 0.273 nan 8.270 nan 0.000 0.516 245 P HA 0.427 nan 4.420 nan 0.000 0.312 245 P C -2.646 174.702 177.300 0.080 0.000 1.499 245 P CA -1.735 61.389 63.100 0.039 0.000 1.128 245 P CB 1.726 33.455 31.700 0.048 0.000 1.264 246 P HA 0.054 nan 4.420 nan 0.000 0.251 246 P C -0.750 176.673 177.300 0.206 0.000 1.105 246 P CA 1.330 64.522 63.100 0.152 0.000 0.775 246 P CB -0.224 31.529 31.700 0.089 0.000 0.689 247 A N 3.005 126.021 122.820 0.327 0.000 2.485 247 A HA 0.761 5.081 4.320 0.000 0.000 0.292 247 A C 0.056 177.463 177.584 -0.294 0.000 1.147 247 A CA -0.282 51.748 52.037 -0.012 0.000 0.750 247 A CB 1.355 20.331 19.000 -0.039 0.000 1.331 247 A HN 0.442 nan 8.150 nan 0.000 0.419 248 S N -0.149 115.170 115.700 -0.635 0.000 2.730 248 S HA 0.579 5.049 4.470 0.000 0.000 0.284 248 S C -2.121 171.812 174.600 -1.112 0.000 1.153 248 S CA -1.064 56.604 58.200 -0.887 0.000 0.995 248 S CB 0.966 63.257 63.200 -1.515 0.000 1.058 248 S HN 0.313 nan 8.310 nan 0.000 0.552 249 P HA -0.092 nan 4.420 nan 0.000 0.216 249 P C 0.902 177.533 177.300 -1.115 0.000 1.150 249 P CA 1.398 63.620 63.100 -1.463 0.000 0.843 249 P CB -0.053 30.676 31.700 -1.618 0.000 0.787 250 W N -1.771 119.263 121.300 -0.443 0.000 2.658 250 W HA 0.302 4.962 4.660 0.000 0.000 0.263 250 W C 1.390 177.757 176.519 -0.252 0.000 1.274 250 W CA 1.194 58.392 57.345 -0.245 0.000 1.343 250 W CB -1.076 28.377 29.460 -0.012 0.000 1.106 250 W HN 0.156 nan 8.180 nan 0.000 0.615 251 G N -0.577 108.034 108.800 -0.314 0.000 2.184 251 G HA2 -0.198 3.762 3.960 0.000 0.000 0.206 251 G HA3 -0.198 3.762 3.960 0.000 0.000 0.206 251 G C -0.085 174.802 174.900 -0.022 0.000 0.995 251 G CA -0.283 44.714 45.100 -0.171 0.000 0.651 251 G HN 0.162 nan 8.290 nan 0.000 0.511 252 W N 1.922 123.282 121.300 0.101 0.000 2.316 252 W HA 0.677 5.337 4.660 -0.000 0.000 0.311 252 W C 0.380 176.951 176.519 0.086 0.000 1.217 252 W CA -1.322 56.075 57.345 0.088 0.000 1.199 252 W CB 0.106 29.623 29.460 0.096 0.000 1.202 252 W HN 0.191 nan 8.180 nan 0.000 0.528 253 Q N 1.804 121.778 119.800 0.290 0.000 2.342 253 Q HA -0.096 4.244 4.340 0.000 0.000 0.330 253 Q C 0.717 176.916 176.000 0.331 0.000 1.117 253 Q CA 0.929 56.861 55.803 0.215 0.000 1.010 253 Q CB 0.501 29.343 28.738 0.173 0.000 1.204 253 Q HN 0.578 nan 8.270 nan 0.000 0.400 254 T N 0.837 115.527 114.554 0.226 0.000 3.296 254 T HA 0.201 4.551 4.350 0.000 0.000 0.285 254 T C -0.842 173.981 174.700 0.206 0.000 1.014 254 T CA -0.537 61.734 62.100 0.285 0.000 0.920 254 T CB 0.067 69.018 68.868 0.139 0.000 1.143 254 T HN 0.468 nan 8.240 nan 0.000 0.522 255 K N 0.024 120.522 120.400 0.162 0.000 2.920 255 K HA 0.695 5.015 4.320 0.000 0.000 0.175 255 K C 0.711 177.370 176.600 0.097 0.000 1.099 255 K CA -0.603 55.753 56.287 0.115 0.000 0.939 255 K CB 0.333 32.884 32.500 0.085 0.000 1.148 255 K HN 0.100 nan 8.250 nan 0.000 0.613 256 G N 0.827 109.688 108.800 0.102 0.000 2.134 256 G HA2 -0.225 3.735 3.960 0.000 0.000 0.209 256 G HA3 -0.225 3.735 3.960 0.000 0.000 0.209 256 G C -0.660 174.284 174.900 0.074 0.000 0.993 256 G CA -0.193 44.952 45.100 0.076 0.000 0.669 256 G HN 0.514 nan 8.290 nan 0.000 0.519 257 L N 1.378 122.659 121.223 0.097 0.000 2.268 257 L HA 0.504 4.844 4.340 0.000 0.000 0.289 257 L C 0.742 177.641 176.870 0.048 0.000 1.064 257 L CA -0.769 54.120 54.840 0.083 0.000 0.824 257 L CB 0.206 42.341 42.059 0.127 0.000 1.202 257 L HN 0.101 nan 8.230 nan 0.000 0.433 258 K N 2.686 123.101 120.400 0.026 0.000 2.489 258 K HA -0.024 4.296 4.320 0.000 0.000 0.278 258 K C 0.669 177.253 176.600 -0.027 0.000 1.000 258 K CA 0.234 56.523 56.287 0.002 0.000 1.012 258 K CB 1.069 33.570 32.500 0.002 0.000 0.903 258 K HN 0.598 nan 8.250 nan 0.000 0.485 259 T N 1.930 116.453 114.554 -0.053 0.000 3.038 259 T HA -0.006 4.344 4.350 0.000 0.000 0.244 259 T C 0.279 174.926 174.700 -0.088 0.000 1.016 259 T CA -0.053 61.987 62.100 -0.099 0.000 1.098 259 T CB 0.188 68.958 68.868 -0.162 0.000 0.954 259 T HN 0.626 nan 8.240 nan 0.000 0.469 260 R N 3.088 123.549 120.500 -0.065 0.000 2.619 260 R HA -0.009 4.331 4.340 0.000 0.000 0.268 260 R C -0.143 176.125 176.300 -0.053 0.000 0.990 260 R CA 0.215 56.281 56.100 -0.058 0.000 1.092 260 R CB 0.254 30.530 30.300 -0.041 0.000 0.935 260 R HN 0.220 nan 8.270 nan 0.000 0.415 261 K N 4.423 124.789 120.400 -0.055 0.000 2.312 261 K HA 0.079 4.399 4.320 0.000 0.000 0.287 261 K C 0.564 177.142 176.600 -0.037 0.000 1.062 261 K CA -0.674 55.584 56.287 -0.048 0.000 0.934 261 K CB 1.438 33.906 32.500 -0.053 0.000 1.027 261 K HN 0.704 nan 8.250 nan 0.000 0.478 262 R N 2.958 123.441 120.500 -0.029 0.000 2.171 262 R HA -0.255 4.085 4.340 0.000 0.000 0.232 262 R C 1.804 178.091 176.300 -0.022 0.000 1.116 262 R CA 2.384 58.472 56.100 -0.020 0.000 0.901 262 R CB -0.157 30.135 30.300 -0.014 0.000 0.850 262 R HN 0.778 nan 8.270 nan 0.000 0.431 263 R N 0.955 121.442 120.500 -0.022 0.000 2.165 263 R HA -0.196 4.144 4.340 0.000 0.000 0.254 263 R C 0.758 177.039 176.300 -0.031 0.000 1.153 263 R CA 1.498 57.584 56.100 -0.023 0.000 0.971 263 R CB -0.650 29.636 30.300 -0.023 0.000 0.878 263 R HN 0.264 nan 8.270 nan 0.000 0.449 264 K N 1.129 121.505 120.400 -0.041 0.000 2.538 264 K HA -0.156 4.165 4.320 0.000 0.000 0.264 264 K C -1.480 175.079 176.600 -0.068 0.000 1.010 264 K CA -0.162 56.092 56.287 -0.056 0.000 1.107 264 K CB 0.566 33.031 32.500 -0.060 0.000 0.780 264 K HN 0.005 nan 8.250 nan 0.000 0.466 265 P HA -0.112 nan 4.420 nan 0.000 0.219 265 P C -0.118 177.061 177.300 -0.203 0.000 1.146 265 P CA 0.909 63.934 63.100 -0.124 0.000 0.808 265 P CB 0.201 31.820 31.700 -0.136 0.000 0.779 266 S N -0.384 115.190 115.700 -0.210 0.000 2.584 266 S HA 0.341 4.811 4.470 0.000 0.000 0.270 266 S C 0.353 174.895 174.600 -0.097 0.000 1.346 266 S CA 0.319 58.370 58.200 -0.247 0.000 1.018 266 S CB 0.018 63.122 63.200 -0.160 0.000 0.899 266 S HN 0.292 nan 8.310 nan 0.000 0.542 267 S N 0.308 116.011 115.700 0.006 0.000 3.958 267 S HA 0.002 4.472 4.470 0.000 0.000 0.632 267 S C 0.375 175.123 174.600 0.246 0.000 0.679 267 S CA -0.386 57.866 58.200 0.085 0.000 1.019 267 S CB -0.344 62.879 63.200 0.039 0.000 0.750 267 S HN 0.879 nan 8.310 nan 0.000 0.653 268 R N -1.138 119.481 120.500 0.198 0.000 3.997 268 R HA -0.243 4.097 4.340 0.000 0.000 0.431 268 R C -0.013 176.420 176.300 0.222 0.000 1.066 268 R CA 2.209 58.447 56.100 0.230 0.000 1.382 268 R CB -1.474 29.034 30.300 0.347 0.000 1.978 268 R HN 0.501 nan 8.270 nan 0.000 0.550 269 F N -0.395 119.506 119.950 -0.083 0.000 2.798 269 F HA 0.325 4.852 4.527 0.000 0.000 0.328 269 F C 0.424 176.160 175.800 -0.107 0.000 1.098 269 F CA -0.558 57.356 58.000 -0.143 0.000 1.172 269 F CB 0.714 39.621 39.000 -0.156 0.000 1.072 269 F HN -0.060 nan 8.300 nan 0.000 0.555 270 I N -1.462 119.167 120.570 0.099 0.000 2.828 270 I HA 0.703 4.873 4.170 0.000 0.000 0.302 270 I C -1.032 175.096 176.117 0.018 0.000 1.101 270 I CA -1.696 59.630 61.300 0.043 0.000 1.031 270 I CB 1.950 39.975 38.000 0.041 0.000 1.231 270 I HN -0.090 nan 8.210 nan 0.000 0.427 271 I N 4.330 124.904 120.570 0.006 0.000 2.595 271 I HA 0.792 4.962 4.170 0.000 0.000 0.276 271 I C 0.284 176.403 176.117 0.003 0.000 1.109 271 I CA -0.073 61.227 61.300 0.001 0.000 1.084 271 I CB 0.900 38.895 38.000 -0.008 0.000 1.206 271 I HN 1.188 nan 8.210 nan 0.000 0.486 272 A N 3.026 125.850 122.820 0.006 0.000 6.131 272 A HA 0.352 4.672 4.320 0.000 0.000 0.421 272 A C 0.296 177.884 177.584 0.006 0.000 1.585 272 A CA 0.925 52.965 52.037 0.006 0.000 0.641 272 A CB -0.715 18.288 19.000 0.005 0.000 2.282 272 A HN 1.990 nan 8.150 nan 0.000 0.449 273 R N 0.000 120.504 120.500 0.007 0.000 2.786 273 R HA 0.000 4.340 4.340 0.000 0.000 0.208 273 R CA 0.000 nan 56.100 nan 0.000 0.921 273 R CB 0.000 nan 30.300 nan 0.000 0.687 273 R HN 0.000 nan 8.270 nan 0.000 0.535