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 3pcd_1_B DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 I N 1.446 122.018 120.570 0.003 0.000 2.416 2 I HA 0.242 4.412 4.170 -0.000 0.000 0.288 2 I C 0.208 176.326 176.117 0.002 0.000 1.051 2 I CA -0.051 61.250 61.300 0.002 0.000 1.375 2 I CB 0.462 38.463 38.000 0.003 0.000 1.407 2 I HN 0.280 nan 8.210 nan 0.000 0.516 3 E N 5.780 125.981 120.200 0.002 0.000 2.158 3 E HA 0.439 4.788 4.350 -0.000 0.000 0.271 3 E C -0.420 176.181 176.600 0.002 0.000 0.911 3 E CA -0.917 55.484 56.400 0.002 0.000 0.767 3 E CB 2.484 32.185 29.700 0.001 0.000 1.120 3 E HN 0.217 nan 8.360 nan 0.000 0.405 4 L N 1.540 122.764 121.223 0.002 0.000 2.569 4 L HA 0.392 4.732 4.340 -0.000 0.000 0.247 4 L C 0.436 177.307 176.870 0.001 0.000 1.135 4 L CA -0.651 54.190 54.840 0.002 0.000 0.812 4 L CB 0.157 42.218 42.059 0.002 0.000 1.431 4 L HN 0.466 nan 8.230 nan 0.000 0.499 5 L N 2.031 123.254 121.223 0.001 0.000 2.439 5 L HA 0.221 4.561 4.340 -0.000 0.000 0.269 5 L C -1.781 175.089 176.870 0.001 0.000 1.179 5 L CA -1.630 53.210 54.840 0.000 0.000 0.828 5 L CB -0.046 42.013 42.059 -0.000 0.000 1.106 5 L HN 0.504 nan 8.230 nan 0.000 0.467 6 P HA 0.097 nan 4.420 nan 0.000 0.275 6 P C -0.683 176.619 177.300 0.002 0.000 1.228 6 P CA -0.469 62.632 63.100 0.001 0.000 0.786 6 P CB 0.678 32.379 31.700 0.001 0.000 0.927 7 E N 0.791 120.994 120.200 0.004 0.000 2.383 7 E HA 0.095 4.445 4.350 -0.000 0.000 0.264 7 E C -0.429 176.175 176.600 0.008 0.000 1.050 7 E CA -0.321 56.083 56.400 0.007 0.000 0.896 7 E CB 0.430 30.137 29.700 0.010 0.000 0.982 7 E HN 0.344 nan 8.360 nan 0.000 0.424 8 T N 6.152 120.712 114.554 0.009 0.000 2.871 8 T HA 0.090 4.440 4.350 -0.000 0.000 0.296 8 T C -2.165 172.544 174.700 0.015 0.000 0.998 8 T CA -0.940 61.165 62.100 0.009 0.000 1.162 8 T CB 0.307 69.178 68.868 0.007 0.000 0.947 8 T HN 0.395 nan 8.240 nan 0.000 0.536 9 P HA 0.183 nan 4.420 nan 0.000 0.268 9 P C -0.120 177.195 177.300 0.024 0.000 1.205 9 P CA -0.371 62.737 63.100 0.014 0.000 0.771 9 P CB 0.520 32.225 31.700 0.007 0.000 0.858 10 S N 1.878 117.599 115.700 0.034 0.000 2.603 10 S HA 0.244 4.714 4.470 -0.000 0.000 0.268 10 S C -0.477 174.147 174.600 0.039 0.000 1.317 10 S CA -0.366 57.869 58.200 0.058 0.000 1.012 10 S CB -0.012 63.239 63.200 0.085 0.000 0.926 10 S HN 0.345 nan 8.310 nan 0.000 0.539 11 Q N 1.180 121.009 119.800 0.049 0.000 2.416 11 Q HA 0.262 4.602 4.340 -0.000 0.000 0.281 11 Q C -0.552 175.478 176.000 0.050 0.000 1.067 11 Q CA -0.646 55.176 55.803 0.032 0.000 0.809 11 Q CB 1.647 30.395 28.738 0.016 0.000 1.418 11 Q HN 0.776 nan 8.270 nan 0.000 0.411 12 T N -0.035 114.539 114.554 0.033 0.000 2.903 12 T HA 0.184 4.534 4.350 -0.000 0.000 0.314 12 T C 1.241 175.961 174.700 0.033 0.000 1.078 12 T CA 0.775 62.899 62.100 0.040 0.000 1.114 12 T CB 0.599 69.473 68.868 0.009 0.000 0.987 12 T HN 0.642 nan 8.240 nan 0.000 0.548 13 A N 3.302 126.153 122.820 0.053 0.000 1.969 13 A HA 0.443 4.763 4.320 -0.000 0.000 0.218 13 A C 1.463 179.013 177.584 -0.058 0.000 1.169 13 A CA 1.214 53.246 52.037 -0.008 0.000 0.635 13 A CB -1.428 17.576 19.000 0.007 0.000 0.810 13 A HN 2.023 nan 8.150 nan 0.000 0.445 14 G N -1.888 106.878 108.800 -0.056 0.000 2.712 14 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.683 14 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.683 14 G C -1.405 173.381 174.900 -0.189 0.000 1.320 14 G CA -0.144 44.895 45.100 -0.101 0.000 0.847 14 G HN 0.229 nan 8.290 nan 0.000 0.553 15 P HA 0.035 nan 4.420 nan 0.000 0.227 15 P C 0.561 177.523 177.300 -0.562 0.000 1.161 15 P CA 1.311 64.114 63.100 -0.495 0.000 0.788 15 P CB 0.057 31.342 31.700 -0.691 0.000 0.822 16 Y N -0.951 119.321 120.300 -0.045 0.000 2.625 16 Y HA 0.164 4.713 4.550 -0.000 0.000 0.285 16 Y C 2.213 178.033 175.900 -0.133 0.000 1.168 16 Y CA -0.745 57.323 58.100 -0.054 0.000 1.250 16 Y CB -0.961 37.483 38.460 -0.027 0.000 1.130 16 Y HN -0.239 nan 8.280 nan 0.000 0.526 17 V N 0.260 120.067 119.914 -0.179 0.000 2.380 17 V HA -0.378 3.742 4.120 -0.000 0.000 0.251 17 V C 1.855 177.775 176.094 -0.290 0.000 1.063 17 V CA 2.459 64.579 62.300 -0.299 0.000 1.055 17 V CB -0.272 31.312 31.823 -0.399 0.000 0.657 17 V HN 0.612 nan 8.190 nan 0.000 0.455 18 H N 0.219 119.271 119.070 -0.031 0.000 2.457 18 H HA -0.148 4.408 4.556 0.000 0.000 0.297 18 H C 2.228 177.531 175.328 -0.041 0.000 1.092 18 H CA 1.988 58.028 56.048 -0.013 0.000 1.309 18 H CB -0.342 29.464 29.762 0.074 0.000 1.382 18 H HN 0.693 nan 8.280 nan 0.000 0.535 19 I N -1.679 118.932 120.570 0.069 0.000 2.394 19 I HA -0.019 4.151 4.170 -0.000 0.000 0.251 19 I C 2.304 178.399 176.117 -0.037 0.000 1.136 19 I CA 1.730 63.041 61.300 0.020 0.000 1.425 19 I CB -0.178 37.832 38.000 0.016 0.000 1.079 19 I HN 0.163 nan 8.210 nan 0.000 0.425 20 G N 1.398 110.151 108.800 -0.079 0.000 2.510 20 G HA2 0.202 4.162 3.960 -0.000 0.000 0.212 20 G HA3 0.202 4.162 3.960 -0.000 0.000 0.212 20 G C 1.484 176.297 174.900 -0.146 0.000 1.151 20 G CA 0.197 45.228 45.100 -0.114 0.000 0.817 20 G HN 0.401 nan 8.290 nan 0.000 0.534 21 L N -0.414 120.681 121.223 -0.214 0.000 2.858 21 L HA 0.512 4.852 4.340 -0.000 0.000 0.251 21 L C 0.868 177.733 176.870 -0.008 0.000 1.149 21 L CA 0.216 54.919 54.840 -0.229 0.000 0.955 21 L CB 0.902 42.491 42.059 -0.784 0.000 1.289 21 L HN 0.200 nan 8.230 nan 0.000 0.542 22 A N -0.125 122.693 122.820 -0.003 0.000 3.474 22 A HA 0.396 4.716 4.320 -0.000 0.000 0.251 22 A C 0.550 178.036 177.584 -0.164 0.000 1.062 22 A CA -0.335 51.669 52.037 -0.054 0.000 0.945 22 A CB 0.033 19.209 19.000 0.294 0.000 1.296 22 A HN 0.063 nan 8.150 nan 0.000 0.592 23 L N 0.349 121.469 121.223 -0.171 0.000 1.991 23 L HA -0.254 4.086 4.340 -0.000 0.000 0.221 23 L C 2.422 179.187 176.870 -0.175 0.000 1.079 23 L CA 2.697 57.454 54.840 -0.138 0.000 0.778 23 L CB -0.585 41.410 42.059 -0.108 0.000 0.893 23 L HN 0.799 nan 8.230 nan 0.000 0.437 24 E N -0.696 119.326 120.200 -0.297 0.000 2.023 24 E HA -0.288 4.062 4.350 -0.000 0.000 0.196 24 E C 2.240 178.718 176.600 -0.204 0.000 1.003 24 E CA 1.321 57.563 56.400 -0.263 0.000 0.809 24 E CB -0.225 29.236 29.700 -0.398 0.000 0.755 24 E HN 0.447 nan 8.360 nan 0.000 0.449 25 A N 0.834 123.477 122.820 -0.296 0.000 1.997 25 A HA -0.229 4.091 4.320 -0.000 0.000 0.221 25 A C 2.267 179.801 177.584 -0.083 0.000 1.172 25 A CA 2.091 54.029 52.037 -0.165 0.000 0.645 25 A CB -0.780 18.108 19.000 -0.187 0.000 0.813 25 A HN 0.419 nan 8.150 nan 0.000 0.454 26 A N -1.835 120.959 122.820 -0.045 0.000 2.206 26 A HA 0.398 4.718 4.320 -0.000 0.000 0.211 26 A C 1.832 179.428 177.584 0.020 0.000 1.158 26 A CA 1.213 53.279 52.037 0.048 0.000 0.761 26 A CB -1.021 18.023 19.000 0.074 0.000 0.801 26 A HN 2.012 nan 8.150 nan 0.000 0.473 27 G N -0.383 108.406 108.800 -0.018 0.000 2.246 27 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.273 27 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.273 27 G C -0.360 174.528 174.900 -0.021 0.000 1.055 27 G CA 0.321 45.411 45.100 -0.016 0.000 0.851 27 G HN 0.496 nan 8.290 nan 0.000 0.500 28 N N 0.152 118.831 118.700 -0.034 0.000 2.292 28 N HA 0.609 5.348 4.740 -0.000 0.000 0.303 28 N C -2.546 172.937 175.510 -0.044 0.000 1.140 28 N CA -1.750 51.280 53.050 -0.034 0.000 0.788 28 N CB 1.769 40.237 38.487 -0.031 0.000 1.361 28 N HN -0.038 nan 8.380 nan 0.000 0.489 29 P HA -0.001 nan 4.420 nan 0.000 0.262 29 P C 0.002 177.276 177.300 -0.042 0.000 1.182 29 P CA 0.148 63.228 63.100 -0.034 0.000 0.761 29 P CB -0.085 31.599 31.700 -0.026 0.000 0.795 30 T N 1.501 116.028 114.554 -0.045 0.000 2.881 30 T HA 0.535 4.885 4.350 -0.000 0.000 0.278 30 T C 0.476 175.162 174.700 -0.025 0.000 0.982 30 T CA -0.814 61.257 62.100 -0.047 0.000 0.989 30 T CB 1.192 70.023 68.868 -0.060 0.000 1.058 30 T HN 0.234 nan 8.240 nan 0.000 0.529 31 R N -0.078 120.413 120.500 -0.016 0.000 2.606 31 R HA 0.380 4.720 4.340 -0.000 0.000 0.249 31 R C 0.990 177.296 176.300 0.011 0.000 1.127 31 R CA -0.672 55.426 56.100 -0.002 0.000 1.133 31 R CB 0.196 30.496 30.300 0.001 0.000 1.243 31 R HN 0.715 nan 8.270 nan 0.000 0.558 32 D N 0.456 120.867 120.400 0.018 0.000 2.126 32 D HA -0.169 4.470 4.640 -0.000 0.000 0.190 32 D C -0.124 176.202 176.300 0.044 0.000 1.001 32 D CA 1.726 55.742 54.000 0.027 0.000 0.841 32 D CB 0.293 41.108 40.800 0.026 0.000 0.949 32 D HN 0.271 nan 8.370 nan 0.000 0.446 33 Q N 0.181 120.014 119.800 0.055 0.000 2.331 33 Q HA 0.393 4.733 4.340 -0.000 0.000 0.267 33 Q C -0.953 175.105 176.000 0.097 0.000 1.006 33 Q CA -0.595 55.261 55.803 0.088 0.000 0.818 33 Q CB 2.302 31.101 28.738 0.102 0.000 1.276 33 Q HN 0.037 nan 8.270 nan 0.000 0.450 34 E N 2.223 122.502 120.200 0.131 0.000 2.317 34 E HA 0.450 4.800 4.350 -0.000 0.000 0.270 34 E C -0.798 175.953 176.600 0.253 0.000 0.885 34 E CA -0.760 55.726 56.400 0.143 0.000 0.760 34 E CB 2.362 32.113 29.700 0.086 0.000 1.227 34 E HN 0.538 nan 8.360 nan 0.000 0.434 35 I N 2.088 122.818 120.570 0.267 0.000 2.297 35 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 35 I C 0.264 176.680 176.117 0.498 0.000 1.033 35 I CA -0.356 61.145 61.300 0.333 0.000 1.253 35 I CB 0.736 38.837 38.000 0.169 0.000 1.396 35 I HN 0.265 nan 8.210 nan 0.000 0.476 36 W N 5.910 127.315 121.300 0.174 0.000 3.878 36 W HA 0.186 4.846 4.660 -0.000 0.000 0.372 36 W C 0.392 176.974 176.519 0.105 0.000 1.166 36 W CA -0.496 56.927 57.345 0.130 0.000 0.923 36 W CB 1.258 30.794 29.460 0.127 0.000 1.827 36 W HN 0.528 nan 8.180 nan 0.000 0.625 37 N N 1.655 119.956 118.700 -0.664 0.000 2.362 37 N HA 0.035 4.775 4.740 -0.000 0.000 0.204 37 N C -0.380 175.096 175.510 -0.057 0.000 1.166 37 N CA 0.153 52.906 53.050 -0.495 0.000 0.831 37 N CB -0.148 37.894 38.487 -0.742 0.000 1.008 37 N HN 0.103 nan 8.380 nan 0.000 0.472 38 R N 0.288 120.821 120.500 0.055 0.000 2.332 38 R HA 0.340 4.680 4.340 -0.000 0.000 0.306 38 R C 0.385 176.726 176.300 0.069 0.000 1.117 38 R CA -0.412 55.761 56.100 0.122 0.000 1.108 38 R CB 0.194 30.564 30.300 0.116 0.000 1.126 38 R HN 0.026 nan 8.270 nan 0.000 0.548 39 L N 1.183 122.427 121.223 0.034 0.000 2.109 39 L HA 0.231 4.571 4.340 -0.000 0.000 0.207 39 L C 0.723 177.549 176.870 -0.073 0.000 1.086 39 L CA 1.297 56.078 54.840 -0.099 0.000 0.760 39 L CB -0.124 41.835 42.059 -0.167 0.000 0.910 39 L HN 0.526 nan 8.230 nan 0.000 0.437 40 A N -1.031 121.861 122.820 0.120 0.000 2.365 40 A HA 0.592 4.912 4.320 -0.000 0.000 0.318 40 A C -0.395 177.306 177.584 0.194 0.000 1.091 40 A CA -0.667 51.498 52.037 0.214 0.000 0.763 40 A CB 0.889 20.023 19.000 0.223 0.000 1.248 40 A HN 0.018 nan 8.150 nan 0.000 0.442 41 K N 2.379 122.892 120.400 0.189 0.000 2.118 41 K HA 0.366 4.686 4.320 -0.000 0.000 0.267 41 K C -1.695 175.042 176.600 0.228 0.000 0.991 41 K CA -1.950 54.430 56.287 0.154 0.000 0.916 41 K CB 1.176 33.735 32.500 0.100 0.000 1.041 41 K HN 0.366 nan 8.250 nan 0.000 0.455 42 P HA -0.254 nan 4.420 nan 0.000 0.218 42 P C 0.323 177.597 177.300 -0.042 0.000 1.150 42 P CA 1.542 64.633 63.100 -0.015 0.000 0.841 42 P CB 0.060 31.731 31.700 -0.049 0.000 0.784 43 D N -1.255 119.180 120.400 0.058 0.000 2.319 43 D HA 0.136 4.776 4.640 -0.000 0.000 0.230 43 D C 0.448 176.822 176.300 0.123 0.000 1.094 43 D CA -0.268 53.765 54.000 0.055 0.000 0.856 43 D CB -0.522 40.295 40.800 0.030 0.000 0.915 43 D HN 0.051 nan 8.370 nan 0.000 0.517 44 A N 1.830 124.795 122.820 0.243 0.000 2.388 44 A HA 0.483 4.803 4.320 -0.000 0.000 0.257 44 A C -2.198 175.498 177.584 0.187 0.000 1.095 44 A CA -1.152 50.991 52.037 0.176 0.000 0.791 44 A CB 0.211 19.292 19.000 0.136 0.000 1.029 44 A HN 0.076 nan 8.150 nan 0.000 0.489 45 P HA 0.454 nan 4.420 nan 0.000 0.272 45 P C 0.428 177.655 177.300 -0.122 0.000 1.223 45 P CA 1.151 64.236 63.100 -0.025 0.000 0.784 45 P CB 0.745 32.401 31.700 -0.072 0.000 0.923 46 G N 0.792 109.539 108.800 -0.089 0.000 2.612 46 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.686 46 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.686 46 G C -1.013 173.855 174.900 -0.054 0.000 1.274 46 G CA -0.815 44.196 45.100 -0.148 0.000 0.849 46 G HN 0.542 nan 8.290 nan 0.000 0.595 47 E N 1.089 121.238 120.200 -0.084 0.000 2.220 47 E HA 0.101 4.451 4.350 -0.000 0.000 0.272 47 E C 0.332 176.931 176.600 -0.002 0.000 1.099 47 E CA -0.106 56.289 56.400 -0.007 0.000 0.907 47 E CB 0.064 29.732 29.700 -0.054 0.000 1.022 47 E HN 0.437 nan 8.360 nan 0.000 0.428 48 H N 3.847 122.911 119.070 -0.011 0.000 2.764 48 H HA 0.209 4.765 4.556 -0.000 0.000 0.341 48 H C 0.542 175.904 175.328 0.056 0.000 1.072 48 H CA 0.268 56.334 56.048 0.031 0.000 1.444 48 H CB 0.681 30.470 29.762 0.044 0.000 1.458 48 H HN 0.473 nan 8.280 nan 0.000 0.572 49 I N 0.460 121.126 120.570 0.160 0.000 3.095 49 I HA 0.410 4.580 4.170 -0.000 0.000 0.310 49 I C -1.617 174.597 176.117 0.162 0.000 1.196 49 I CA -1.347 60.056 61.300 0.171 0.000 0.985 49 I CB 2.485 40.619 38.000 0.222 0.000 1.250 49 I HN 0.278 nan 8.210 nan 0.000 0.446 50 L N 4.042 125.351 121.223 0.144 0.000 2.322 50 L HA 0.676 5.016 4.340 -0.000 0.000 0.281 50 L C -1.531 175.398 176.870 0.100 0.000 1.014 50 L CA -0.278 54.591 54.840 0.049 0.000 0.815 50 L CB 1.614 43.685 42.059 0.021 0.000 1.247 50 L HN 0.614 nan 8.230 nan 0.000 0.421 51 L N 6.412 127.671 121.223 0.060 0.000 2.346 51 L HA 0.685 5.024 4.340 -0.000 0.000 0.276 51 L C -0.959 175.873 176.870 -0.062 0.000 1.006 51 L CA -0.904 54.022 54.840 0.144 0.000 0.817 51 L CB 1.835 44.074 42.059 0.299 0.000 1.272 51 L HN 0.569 nan 8.230 nan 0.000 0.421 52 L N 0.612 121.649 121.223 -0.310 0.000 2.518 52 L HA 1.041 5.381 4.340 -0.000 0.000 0.257 52 L C -0.793 175.433 176.870 -1.073 0.000 0.980 52 L CA -0.280 54.093 54.840 -0.778 0.000 0.837 52 L CB 1.348 43.176 42.059 -0.385 0.000 1.410 52 L HN 0.655 nan 8.230 nan 0.000 0.410 53 G N 0.993 108.854 108.800 -1.566 0.000 2.506 53 G HA2 0.549 4.509 3.960 -0.000 0.000 0.292 53 G HA3 0.549 4.509 3.960 -0.000 0.000 0.292 53 G C -2.081 172.351 174.900 -0.781 0.000 1.425 53 G CA -0.536 43.980 45.100 -0.974 0.000 0.788 53 G HN 0.759 nan 8.290 nan 0.000 0.490 54 Q N -1.196 118.426 119.800 -0.298 0.000 2.433 54 Q HA 0.684 5.024 4.340 -0.000 0.000 0.279 54 Q C -1.156 174.767 176.000 -0.128 0.000 1.105 54 Q CA -0.983 54.678 55.803 -0.236 0.000 0.815 54 Q CB 3.313 31.840 28.738 -0.352 0.000 1.403 54 Q HN 0.377 nan 8.270 nan 0.000 0.435 55 V N 1.962 121.761 119.914 -0.191 0.000 2.409 55 V HA 0.419 4.539 4.120 -0.000 0.000 0.291 55 V C -1.364 174.564 176.094 -0.278 0.000 1.020 55 V CA -0.717 61.529 62.300 -0.090 0.000 0.848 55 V CB 0.646 32.502 31.823 0.056 0.000 0.990 55 V HN 0.613 nan 8.190 nan 0.000 0.430 56 Y N 2.536 122.858 120.300 0.037 0.000 2.409 56 Y HA 0.550 5.100 4.550 -0.000 0.000 0.339 56 Y C 0.413 176.327 175.900 0.023 0.000 1.033 56 Y CA -1.062 57.051 58.100 0.022 0.000 1.094 56 Y CB 1.445 39.901 38.460 -0.007 0.000 1.210 56 Y HN 0.824 nan 8.280 nan 0.000 0.456 57 D N 0.038 120.548 120.400 0.184 0.000 2.451 57 D HA 0.210 4.850 4.640 -0.000 0.000 0.259 57 D C 1.416 177.759 176.300 0.072 0.000 1.201 57 D CA -0.475 53.590 54.000 0.108 0.000 1.028 57 D CB 0.564 41.419 40.800 0.093 0.000 1.095 57 D HN 0.648 nan 8.370 nan 0.000 0.539 58 G N -0.793 108.029 108.800 0.037 0.000 2.470 58 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 58 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 58 G C 0.961 175.835 174.900 -0.044 0.000 1.121 58 G CA 0.261 45.363 45.100 0.003 0.000 0.766 58 G HN 0.485 nan 8.290 nan 0.000 0.553 59 N N 0.345 118.997 118.700 -0.080 0.000 2.336 59 N HA 0.129 4.869 4.740 -0.000 0.000 0.189 59 N C 1.619 176.869 175.510 -0.434 0.000 1.113 59 N CA 0.772 53.688 53.050 -0.223 0.000 0.858 59 N CB 0.426 38.804 38.487 -0.182 0.000 0.970 59 N HN 0.366 nan 8.380 nan 0.000 0.471 60 G N 0.531 109.191 108.800 -0.234 0.000 2.143 60 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.248 60 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.248 60 G C -0.318 174.577 174.900 -0.008 0.000 0.991 60 G CA 0.056 45.057 45.100 -0.165 0.000 0.689 60 G HN 0.543 nan 8.290 nan 0.000 0.522 61 H N -0.865 118.316 119.070 0.185 0.000 2.481 61 H HA 0.591 5.147 4.556 -0.000 0.000 0.339 61 H C 0.982 176.392 175.328 0.136 0.000 1.131 61 H CA -0.986 55.157 56.048 0.159 0.000 1.301 61 H CB 1.103 30.913 29.762 0.081 0.000 1.476 61 H HN 0.170 nan 8.280 nan 0.000 0.529 62 L N 2.360 123.679 121.223 0.161 0.000 2.453 62 L HA 0.037 4.377 4.340 -0.000 0.000 0.272 62 L C -0.257 176.575 176.870 -0.063 0.000 1.182 62 L CA -0.315 54.464 54.840 -0.102 0.000 0.858 62 L CB 0.571 42.545 42.059 -0.142 0.000 1.120 62 L HN 0.363 nan 8.230 nan 0.000 0.474 63 V N 5.238 125.085 119.914 -0.111 0.000 2.334 63 V HA 0.190 4.310 4.120 -0.000 0.000 0.267 63 V C 0.941 176.966 176.094 -0.115 0.000 1.040 63 V CA -0.124 62.133 62.300 -0.073 0.000 0.866 63 V CB 0.830 32.639 31.823 -0.024 0.000 1.019 63 V HN 0.700 nan 8.190 nan 0.000 0.468 64 R N 2.343 122.712 120.500 -0.218 0.000 2.388 64 R HA 0.134 4.474 4.340 -0.000 0.000 0.247 64 R C 0.061 176.191 176.300 -0.284 0.000 0.931 64 R CA 0.211 56.105 56.100 -0.343 0.000 1.082 64 R CB 0.256 30.119 30.300 -0.729 0.000 1.135 64 R HN 0.843 nan 8.270 nan 0.000 0.525 65 D N -0.952 119.389 120.400 -0.098 0.000 2.599 65 D HA -0.015 4.625 4.640 -0.000 0.000 0.249 65 D C 0.083 176.488 176.300 0.175 0.000 1.313 65 D CA -0.385 53.675 54.000 0.100 0.000 0.815 65 D CB 0.058 40.867 40.800 0.014 0.000 1.077 65 D HN -0.049 nan 8.370 nan 0.000 0.492 66 S N -0.245 115.570 115.700 0.192 0.000 2.614 66 S HA 0.605 5.075 4.470 -0.000 0.000 0.265 66 S C -0.370 174.477 174.600 0.413 0.000 1.303 66 S CA -0.783 57.549 58.200 0.219 0.000 1.000 66 S CB 0.979 64.261 63.200 0.136 0.000 0.935 66 S HN 0.226 nan 8.310 nan 0.000 0.551 67 F N 1.137 121.203 119.950 0.194 0.000 2.557 67 F HA 0.719 5.246 4.527 -0.000 0.000 0.316 67 F C -2.059 173.856 175.800 0.192 0.000 1.141 67 F CA -1.194 56.941 58.000 0.224 0.000 0.922 67 F CB 1.122 40.213 39.000 0.152 0.000 1.194 67 F HN 0.558 nan 8.300 nan 0.000 0.443 68 L N 4.907 125.752 121.223 -0.631 0.000 2.370 68 L HA 0.592 4.932 4.340 -0.000 0.000 0.266 68 L C -1.017 175.375 176.870 -0.797 0.000 1.002 68 L CA -0.557 53.926 54.840 -0.595 0.000 0.818 68 L CB 2.325 44.020 42.059 -0.607 0.000 1.325 68 L HN 0.553 nan 8.230 nan 0.000 0.418 69 E N 1.560 121.487 120.200 -0.455 0.000 2.224 69 E HA 0.650 5.000 4.350 -0.000 0.000 0.265 69 E C -1.286 175.161 176.600 -0.255 0.000 0.878 69 E CA -0.812 55.346 56.400 -0.402 0.000 0.759 69 E CB 2.917 32.561 29.700 -0.094 0.000 1.164 69 E HN 0.399 nan 8.360 nan 0.000 0.414 70 V N -0.167 119.528 119.914 -0.364 0.000 2.815 70 V HA 0.648 4.768 4.120 -0.000 0.000 0.314 70 V C -0.875 175.296 176.094 0.128 0.000 1.064 70 V CA -0.850 61.381 62.300 -0.115 0.000 0.952 70 V CB 2.154 33.867 31.823 -0.183 0.000 1.020 70 V HN 0.819 nan 8.190 nan 0.000 0.439 71 W N 5.215 126.547 121.300 0.054 0.000 2.900 71 W HA 0.684 5.344 4.660 0.000 0.000 0.336 71 W C -1.426 175.236 176.519 0.238 0.000 1.064 71 W CA -0.513 56.958 57.345 0.210 0.000 1.237 71 W CB 2.081 31.690 29.460 0.247 0.000 1.391 71 W HN 1.018 nan 8.180 nan 0.000 0.468 72 Q N 3.818 123.567 119.800 -0.085 0.000 2.435 72 Q HA 0.725 5.065 4.340 -0.000 0.000 0.282 72 Q C -1.431 174.197 176.000 -0.621 0.000 1.020 72 Q CA -0.944 54.712 55.803 -0.245 0.000 0.820 72 Q CB 1.901 30.559 28.738 -0.133 0.000 1.436 72 Q HN 0.395 nan 8.270 nan 0.000 0.395 73 A N 1.362 123.540 122.820 -1.070 0.000 2.296 73 A HA 0.437 4.757 4.320 -0.000 0.000 0.264 73 A C -0.248 177.025 177.584 -0.519 0.000 1.097 73 A CA 0.160 51.534 52.037 -1.104 0.000 0.811 73 A CB -0.016 18.293 19.000 -1.152 0.000 1.072 73 A HN 0.884 nan 8.150 nan 0.000 0.495 74 D N -0.262 119.840 120.400 -0.498 0.000 2.398 74 D HA 0.391 5.031 4.640 -0.000 0.000 0.264 74 D C 1.146 177.076 176.300 -0.617 0.000 1.263 74 D CA 0.194 53.677 54.000 -0.863 0.000 1.037 74 D CB 0.105 40.450 40.800 -0.758 0.000 1.101 74 D HN 0.466 nan 8.370 nan 0.000 0.551 75 A N -0.367 122.081 122.820 -0.619 0.000 1.978 75 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 75 A C 1.517 178.921 177.584 -0.301 0.000 1.170 75 A CA 1.164 52.954 52.037 -0.411 0.000 0.636 75 A CB -0.737 18.044 19.000 -0.364 0.000 0.810 75 A HN 0.574 nan 8.150 nan 0.000 0.448 76 N N -0.470 118.061 118.700 -0.283 0.000 2.314 76 N HA 0.164 4.904 4.740 -0.000 0.000 0.200 76 N C 0.939 176.331 175.510 -0.196 0.000 1.135 76 N CA 0.848 53.778 53.050 -0.200 0.000 0.835 76 N CB 0.296 38.689 38.487 -0.157 0.000 0.989 76 N HN 0.618 nan 8.380 nan 0.000 0.478 77 G N 1.208 109.853 108.800 -0.259 0.000 2.176 77 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.252 77 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.252 77 G C -0.331 174.412 174.900 -0.262 0.000 1.024 77 G CA 0.031 44.973 45.100 -0.264 0.000 0.755 77 G HN 0.427 nan 8.290 nan 0.000 0.507 78 E N -0.961 119.069 120.200 -0.283 0.000 2.199 78 E HA 0.524 4.873 4.350 -0.000 0.000 0.269 78 E C -0.884 175.562 176.600 -0.257 0.000 0.899 78 E CA -0.968 55.316 56.400 -0.193 0.000 0.772 78 E CB 1.259 30.907 29.700 -0.088 0.000 1.155 78 E HN 0.254 nan 8.360 nan 0.000 0.408 79 Y N 1.852 122.090 120.300 -0.104 0.000 2.365 79 Y HA 0.078 4.628 4.550 0.000 0.000 0.340 79 Y C 0.323 176.212 175.900 -0.020 0.000 1.016 79 Y CA -0.461 57.532 58.100 -0.178 0.000 1.196 79 Y CB 0.902 39.239 38.460 -0.205 0.000 1.167 79 Y HN 0.218 nan 8.280 nan 0.000 0.509 80 Q N 3.934 123.817 119.800 0.138 0.000 2.571 80 Q HA 0.059 4.399 4.340 -0.000 0.000 0.222 80 Q C 0.312 176.490 176.000 0.296 0.000 1.167 80 Q CA -0.219 55.697 55.803 0.188 0.000 0.966 80 Q CB 0.575 29.424 28.738 0.185 0.000 1.274 80 Q HN 0.815 nan 8.270 nan 0.000 0.552 81 D N 0.355 120.970 120.400 0.358 0.000 2.269 81 D HA -0.081 4.559 4.640 -0.000 0.000 0.208 81 D C 0.318 176.780 176.300 0.270 0.000 0.963 81 D CA 0.268 54.519 54.000 0.420 0.000 0.864 81 D CB 0.163 41.172 40.800 0.348 0.000 0.936 81 D HN 0.275 nan 8.370 nan 0.000 0.505 82 A N 0.421 123.357 122.820 0.194 0.000 2.544 82 A HA 0.212 4.532 4.320 -0.000 0.000 0.301 82 A C -0.824 176.847 177.584 0.144 0.000 1.368 82 A CA -0.516 51.607 52.037 0.145 0.000 1.045 82 A CB -1.097 17.959 19.000 0.095 0.000 1.129 82 A HN 0.272 nan 8.150 nan 0.000 0.540 83 Y N 3.553 123.901 120.300 0.081 0.000 2.465 83 Y HA 0.315 4.865 4.550 0.000 0.000 0.331 83 Y C 0.263 176.201 175.900 0.063 0.000 1.102 83 Y CA 0.798 58.947 58.100 0.082 0.000 1.358 83 Y CB 0.366 38.868 38.460 0.071 0.000 1.213 83 Y HN 0.728 nan 8.280 nan 0.000 0.525 84 N N 5.600 124.059 118.700 -0.402 0.000 2.554 84 N HA 0.087 4.827 4.740 -0.000 0.000 0.271 84 N C -0.268 175.066 175.510 -0.293 0.000 1.081 84 N CA -0.464 52.469 53.050 -0.195 0.000 0.994 84 N CB 1.036 39.485 38.487 -0.063 0.000 1.641 84 N HN 0.800 nan 8.380 nan 0.000 0.511 85 L N 1.908 123.042 121.223 -0.148 0.000 2.265 85 L HA -0.058 4.282 4.340 -0.000 0.000 0.215 85 L C 1.541 178.382 176.870 -0.049 0.000 1.117 85 L CA 1.149 55.943 54.840 -0.077 0.000 0.782 85 L CB 0.021 42.101 42.059 0.035 0.000 0.914 85 L HN 0.619 nan 8.230 nan 0.000 0.441 86 E N -0.440 119.736 120.200 -0.040 0.000 2.358 86 E HA -0.047 4.302 4.350 -0.000 0.000 0.195 86 E C 0.323 176.910 176.600 -0.020 0.000 1.010 86 E CA -0.166 56.224 56.400 -0.016 0.000 0.856 86 E CB 0.174 29.872 29.700 -0.003 0.000 0.795 86 E HN 0.423 nan 8.360 nan 0.000 0.504 87 N N 0.183 118.852 118.700 -0.052 0.000 2.479 87 N HA -0.003 4.737 4.740 -0.000 0.000 0.257 87 N C 0.410 175.918 175.510 -0.003 0.000 1.232 87 N CA 0.261 53.290 53.050 -0.035 0.000 0.920 87 N CB 1.003 39.439 38.487 -0.085 0.000 1.105 87 N HN 0.031 nan 8.380 nan 0.000 0.444 88 A N 1.037 123.885 122.820 0.046 0.000 2.067 88 A HA 0.068 4.388 4.320 -0.000 0.000 0.217 88 A C 0.170 177.854 177.584 0.166 0.000 1.156 88 A CA 0.861 52.953 52.037 0.090 0.000 0.683 88 A CB -0.182 18.872 19.000 0.089 0.000 0.808 88 A HN 0.561 nan 8.150 nan 0.000 0.455 89 F N -0.315 119.614 119.950 -0.036 0.000 2.588 89 F HA 0.492 5.019 4.527 -0.000 0.000 0.314 89 F C -1.733 174.036 175.800 -0.050 0.000 1.134 89 F CA -1.298 56.673 58.000 -0.048 0.000 0.961 89 F CB 1.392 40.349 39.000 -0.072 0.000 1.239 89 F HN -0.076 nan 8.300 nan 0.000 0.448 90 N N 3.359 121.547 118.700 -0.854 0.000 2.314 90 N HA 0.219 4.958 4.740 -0.000 0.000 0.294 90 N C -0.016 174.931 175.510 -0.938 0.000 1.029 90 N CA -0.342 52.354 53.050 -0.590 0.000 0.845 90 N CB 2.217 40.482 38.487 -0.370 0.000 1.321 90 N HN 0.596 nan 8.380 nan 0.000 0.481 91 S N 0.879 116.326 115.700 -0.422 0.000 2.453 91 S HA 0.025 4.495 4.470 -0.000 0.000 0.231 91 S C 0.320 175.006 174.600 0.143 0.000 1.005 91 S CA 0.672 58.714 58.200 -0.263 0.000 0.949 91 S CB -0.061 62.949 63.200 -0.317 0.000 0.774 91 S HN 0.544 nan 8.310 nan 0.000 0.510 92 F N 0.327 120.437 119.950 0.265 0.000 2.507 92 F HA 0.696 5.223 4.527 -0.000 0.000 0.327 92 F C 0.256 176.188 175.800 0.220 0.000 1.068 92 F CA -0.228 57.997 58.000 0.376 0.000 0.965 92 F CB 1.478 40.736 39.000 0.430 0.000 1.192 92 F HN 0.018 nan 8.300 nan 0.000 0.476 93 G N 3.371 111.759 108.800 -0.685 0.000 2.559 93 G HA2 0.601 4.561 3.960 -0.000 0.000 0.291 93 G HA3 0.601 4.561 3.960 -0.000 0.000 0.291 93 G C -2.087 172.351 174.900 -0.770 0.000 1.424 93 G CA -1.162 43.649 45.100 -0.481 0.000 0.786 93 G HN 0.700 nan 8.290 nan 0.000 0.485 94 R N -0.661 119.571 120.500 -0.448 0.000 2.725 94 R HA 0.812 5.152 4.340 -0.000 0.000 0.277 94 R C -1.249 174.613 176.300 -0.730 0.000 0.987 94 R CA -0.768 55.080 56.100 -0.419 0.000 0.901 94 R CB 2.449 32.785 30.300 0.059 0.000 1.207 94 R HN 0.610 nan 8.270 nan 0.000 0.463 95 T N -0.217 113.926 114.554 -0.684 0.000 2.792 95 T HA 0.835 5.185 4.350 -0.000 0.000 0.303 95 T C -1.758 172.851 174.700 -0.152 0.000 1.310 95 T CA -0.309 61.359 62.100 -0.721 0.000 1.007 95 T CB 1.983 70.539 68.868 -0.520 0.000 1.335 95 T HN 0.761 nan 8.240 nan 0.000 0.504 96 A N 0.845 123.743 122.820 0.132 0.000 2.581 96 A HA 0.838 5.158 4.320 -0.000 0.000 0.290 96 A C -0.619 177.136 177.584 0.286 0.000 1.119 96 A CA -0.332 51.898 52.037 0.321 0.000 0.670 96 A CB 1.241 20.544 19.000 0.506 0.000 1.280 96 A HN 1.178 nan 8.150 nan 0.000 0.425 97 T N -0.982 113.722 114.554 0.250 0.000 2.841 97 T HA 0.777 5.127 4.350 -0.000 0.000 0.283 97 T C -0.140 174.603 174.700 0.072 0.000 1.000 97 T CA 0.224 62.423 62.100 0.165 0.000 0.977 97 T CB 1.262 70.221 68.868 0.151 0.000 0.979 97 T HN 1.919 nan 8.240 nan 0.000 0.446 98 T N 0.240 114.805 114.554 0.018 0.000 2.888 98 T HA 0.574 4.923 4.350 -0.000 0.000 0.288 98 T C 0.557 175.246 174.700 -0.018 0.000 1.063 98 T CA -0.944 61.159 62.100 0.006 0.000 1.010 98 T CB 0.951 69.839 68.868 0.033 0.000 1.214 98 T HN 0.330 nan 8.240 nan 0.000 0.533 99 F N 1.035 121.026 119.950 0.069 0.000 2.095 99 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 99 F C 2.230 178.056 175.800 0.044 0.000 1.104 99 F CA 1.785 59.819 58.000 0.056 0.000 1.232 99 F CB -0.507 38.527 39.000 0.057 0.000 0.987 99 F HN 0.563 nan 8.300 nan 0.000 0.475 100 D N -0.005 120.529 120.400 0.223 0.000 2.123 100 D HA -0.044 4.596 4.640 -0.000 0.000 0.196 100 D C 0.757 177.112 176.300 0.091 0.000 0.992 100 D CA 1.504 55.584 54.000 0.134 0.000 0.833 100 D CB -0.323 40.544 40.800 0.112 0.000 0.954 100 D HN 0.168 nan 8.370 nan 0.000 0.455 101 A N -0.366 122.500 122.820 0.076 0.000 2.410 101 A HA 0.593 4.913 4.320 -0.000 0.000 0.289 101 A C 1.033 178.634 177.584 0.027 0.000 1.200 101 A CA -0.265 51.805 52.037 0.055 0.000 0.751 101 A CB 1.545 20.593 19.000 0.081 0.000 1.161 101 A HN 0.093 nan 8.150 nan 0.000 0.459 102 G N 0.966 109.763 108.800 -0.006 0.000 2.920 102 G HA2 0.210 4.170 3.960 -0.000 0.000 0.208 102 G HA3 0.210 4.170 3.960 -0.000 0.000 0.208 102 G C 0.389 175.254 174.900 -0.058 0.000 1.159 102 G CA 0.416 45.487 45.100 -0.048 0.000 0.784 102 G HN 0.662 nan 8.290 nan 0.000 0.535 103 E N 0.389 120.561 120.200 -0.048 0.000 2.195 103 E HA 0.448 4.798 4.350 -0.000 0.000 0.271 103 E C -0.245 176.335 176.600 -0.033 0.000 0.923 103 E CA -1.274 55.048 56.400 -0.131 0.000 0.790 103 E CB 1.250 30.862 29.700 -0.146 0.000 1.155 103 E HN 0.329 nan 8.360 nan 0.000 0.402 104 W N 2.508 123.800 121.300 -0.013 0.000 2.509 104 W HA 0.673 5.333 4.660 0.000 0.000 0.351 104 W C -0.855 175.639 176.519 -0.041 0.000 1.107 104 W CA -0.896 56.437 57.345 -0.020 0.000 1.264 104 W CB 0.699 30.139 29.460 -0.034 0.000 1.312 104 W HN 0.543 nan 8.180 nan 0.000 0.608 105 T N -0.112 114.610 114.554 0.281 0.000 2.900 105 T HA 0.675 5.025 4.350 -0.000 0.000 0.303 105 T C -1.810 172.928 174.700 0.064 0.000 1.142 105 T CA -0.768 61.386 62.100 0.090 0.000 1.007 105 T CB 2.142 70.983 68.868 -0.045 0.000 1.156 105 T HN 0.426 nan 8.240 nan 0.000 0.490 106 L N 1.943 123.121 121.223 -0.076 0.000 2.482 106 L HA 0.481 4.821 4.340 -0.000 0.000 0.263 106 L C -1.272 175.446 176.870 -0.253 0.000 0.957 106 L CA -0.518 54.263 54.840 -0.098 0.000 0.836 106 L CB 2.103 44.189 42.059 0.046 0.000 1.324 106 L HN 0.884 nan 8.230 nan 0.000 0.406 107 H N 2.846 121.949 119.070 0.056 0.000 2.581 107 H HA 0.584 5.140 4.556 -0.000 0.000 0.308 107 H C -0.448 174.932 175.328 0.086 0.000 1.040 107 H CA -0.241 55.861 56.048 0.089 0.000 1.231 107 H CB 1.892 31.712 29.762 0.096 0.000 1.396 107 H HN 0.595 nan 8.280 nan 0.000 0.467 108 T N 1.737 116.389 114.554 0.162 0.000 2.572 108 T HA 0.507 4.857 4.350 -0.000 0.000 0.274 108 T C -1.001 173.713 174.700 0.024 0.000 0.949 108 T CA -0.398 61.784 62.100 0.136 0.000 1.126 108 T CB 1.237 70.186 68.868 0.136 0.000 1.478 108 T HN 0.400 nan 8.240 nan 0.000 0.492 109 V N 0.035 119.926 119.914 -0.039 0.000 2.962 109 V HA 0.718 4.838 4.120 -0.000 0.000 0.313 109 V C -0.504 175.466 176.094 -0.206 0.000 1.099 109 V CA -1.103 61.066 62.300 -0.219 0.000 0.971 109 V CB 1.663 33.224 31.823 -0.437 0.000 1.028 109 V HN 0.909 nan 8.190 nan 0.000 0.430 110 K N 4.183 124.423 120.400 -0.267 0.000 2.412 110 K HA 0.337 4.657 4.320 -0.000 0.000 0.284 110 K C -2.286 174.091 176.600 -0.371 0.000 1.046 110 K CA -1.377 54.660 56.287 -0.417 0.000 0.999 110 K CB 0.715 32.911 32.500 -0.506 0.000 0.941 110 K HN 0.690 nan 8.250 nan 0.000 0.474 111 P HA 0.061 nan 4.420 nan 0.000 0.275 111 P C -0.135 176.976 177.300 -0.315 0.000 1.228 111 P CA -0.358 62.538 63.100 -0.339 0.000 0.786 111 P CB 0.999 32.512 31.700 -0.312 0.000 0.927 112 G N 1.236 109.843 108.800 -0.321 0.000 2.616 112 G HA2 0.362 4.322 3.960 -0.000 0.000 0.268 112 G HA3 0.362 4.322 3.960 -0.000 0.000 0.268 112 G C -0.430 174.340 174.900 -0.215 0.000 1.213 112 G CA -0.580 44.373 45.100 -0.244 0.000 0.926 112 G HN 0.364 nan 8.290 nan 0.000 0.523 113 V N -0.052 119.778 119.914 -0.139 0.000 2.649 113 V HA 0.420 4.540 4.120 -0.000 0.000 0.292 113 V C 0.605 176.654 176.094 -0.075 0.000 1.055 113 V CA -0.230 62.023 62.300 -0.078 0.000 1.023 113 V CB 0.959 32.760 31.823 -0.037 0.000 0.992 113 V HN 0.771 nan 8.190 nan 0.000 0.480 114 V N 2.034 121.933 119.914 -0.024 0.000 2.876 114 V HA 0.711 4.831 4.120 -0.000 0.000 0.312 114 V C -0.513 175.617 176.094 0.060 0.000 1.085 114 V CA -1.019 61.291 62.300 0.016 0.000 0.945 114 V CB 2.242 34.100 31.823 0.057 0.000 1.017 114 V HN 0.704 nan 8.190 nan 0.000 0.428 115 N N 3.280 122.009 118.700 0.050 0.000 2.508 115 N HA 0.395 5.135 4.740 -0.000 0.000 0.285 115 N C -0.201 175.337 175.510 0.046 0.000 1.144 115 N CA -0.298 52.777 53.050 0.041 0.000 0.978 115 N CB 1.214 39.716 38.487 0.026 0.000 1.180 115 N HN 1.057 nan 8.380 nan 0.000 0.484 116 N N -0.298 118.419 118.700 0.027 0.000 2.364 116 N HA 0.200 4.939 4.740 -0.000 0.000 0.264 116 N C 0.689 176.204 175.510 0.007 0.000 1.263 116 N CA -0.305 52.750 53.050 0.009 0.000 0.959 116 N CB -0.028 38.452 38.487 -0.011 0.000 1.204 116 N HN 0.403 nan 8.380 nan 0.000 0.550 117 A N -0.455 122.363 122.820 -0.003 0.000 1.978 117 A HA 0.027 4.347 4.320 -0.000 0.000 0.220 117 A C 1.880 179.465 177.584 0.003 0.000 1.170 117 A CA 1.946 53.983 52.037 0.001 0.000 0.636 117 A CB -1.291 17.706 19.000 -0.005 0.000 0.810 117 A HN 0.893 nan 8.150 nan 0.000 0.448 118 A N -1.617 121.203 122.820 0.000 0.000 2.276 118 A HA 0.427 4.747 4.320 -0.000 0.000 0.212 118 A C 1.710 179.296 177.584 0.004 0.000 1.230 118 A CA 1.049 53.087 52.037 0.002 0.000 0.844 118 A CB -1.165 17.834 19.000 -0.001 0.000 0.860 118 A HN 1.859 nan 8.150 nan 0.000 0.486 119 G N -1.390 107.414 108.800 0.007 0.000 2.168 119 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.263 119 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.263 119 G C 0.180 175.085 174.900 0.009 0.000 0.977 119 G CA 0.314 45.419 45.100 0.009 0.000 0.659 119 G HN 0.878 nan 8.290 nan 0.000 0.533 120 V N 2.003 121.922 119.914 0.008 0.000 2.465 120 V HA 0.464 4.584 4.120 -0.000 0.000 0.279 120 V C -1.432 174.672 176.094 0.017 0.000 1.045 120 V CA -1.737 60.568 62.300 0.009 0.000 0.938 120 V CB 1.433 33.258 31.823 0.005 0.000 0.986 120 V HN 0.149 nan 8.190 nan 0.000 0.467 121 P HA 0.222 nan 4.420 nan 0.000 0.271 121 P C -0.604 176.725 177.300 0.049 0.000 1.216 121 P CA 0.005 63.124 63.100 0.033 0.000 0.776 121 P CB 0.493 32.208 31.700 0.025 0.000 0.881 122 M N 1.646 121.295 119.600 0.081 0.000 2.472 122 M HA 0.539 5.019 4.480 -0.000 0.000 0.331 122 M C 0.537 176.953 176.300 0.193 0.000 1.170 122 M CA -0.921 54.455 55.300 0.127 0.000 1.009 122 M CB 1.902 34.581 32.600 0.132 0.000 1.672 122 M HN 0.301 nan 8.290 nan 0.000 0.453 123 A N 2.999 125.980 122.820 0.268 0.000 2.425 123 A HA 0.473 4.793 4.320 -0.000 0.000 0.242 123 A C -2.422 175.370 177.584 0.347 0.000 1.077 123 A CA -1.177 51.039 52.037 0.298 0.000 0.781 123 A CB -0.753 18.455 19.000 0.346 0.000 1.020 123 A HN 0.454 nan 8.150 nan 0.000 0.494 124 P HA 0.090 nan 4.420 nan 0.000 0.261 124 P C -0.587 176.792 177.300 0.132 0.000 1.173 124 P CA 1.102 64.267 63.100 0.109 0.000 0.760 124 P CB 0.144 31.890 31.700 0.077 0.000 0.783 125 H N 1.663 120.645 119.070 -0.148 0.000 3.037 125 H HA 0.530 5.086 4.556 -0.000 0.000 0.355 125 H C -1.457 173.713 175.328 -0.264 0.000 1.263 125 H CA -1.028 54.745 56.048 -0.458 0.000 1.129 125 H CB 0.767 29.966 29.762 -0.939 0.000 1.861 125 H HN 0.163 nan 8.280 nan 0.000 0.546 126 I N 2.203 122.620 120.570 -0.254 0.000 2.406 126 I HA 0.166 4.336 4.170 -0.000 0.000 0.290 126 I C -0.321 175.773 176.117 -0.039 0.000 0.999 126 I CA -0.825 60.384 61.300 -0.151 0.000 1.124 126 I CB 1.612 39.520 38.000 -0.154 0.000 1.289 126 I HN 0.403 nan 8.210 nan 0.000 0.441 127 N N 7.480 126.241 118.700 0.102 0.000 2.472 127 N HA 0.518 5.258 4.740 -0.000 0.000 0.277 127 N C -0.748 174.866 175.510 0.173 0.000 1.081 127 N CA -0.049 53.121 53.050 0.202 0.000 0.973 127 N CB 1.959 40.640 38.487 0.323 0.000 1.105 127 N HN 0.423 nan 8.380 nan 0.000 0.470 128 I N 0.677 121.362 120.570 0.191 0.000 2.608 128 I HA 0.256 4.426 4.170 -0.000 0.000 0.295 128 I C -0.242 175.997 176.117 0.203 0.000 1.049 128 I CA -0.568 60.809 61.300 0.129 0.000 1.063 128 I CB 2.007 40.049 38.000 0.070 0.000 1.248 128 I HN 0.228 nan 8.210 nan 0.000 0.424 129 S N 5.432 121.190 115.700 0.097 0.000 2.557 129 S HA 0.639 5.109 4.470 -0.000 0.000 0.291 129 S C -1.066 173.405 174.600 -0.214 0.000 1.116 129 S CA -0.453 57.737 58.200 -0.017 0.000 0.992 129 S CB 1.964 65.232 63.200 0.113 0.000 1.028 129 S HN 0.400 nan 8.310 nan 0.000 0.484 130 L N 3.697 124.678 121.223 -0.404 0.000 2.346 130 L HA 0.828 5.168 4.340 -0.000 0.000 0.276 130 L C -1.926 174.644 176.870 -0.500 0.000 1.006 130 L CA -0.242 54.416 54.840 -0.303 0.000 0.817 130 L CB 0.678 42.632 42.059 -0.176 0.000 1.272 130 L HN 0.570 nan 8.230 nan 0.000 0.421 131 F N 3.965 123.939 119.950 0.040 0.000 2.576 131 F HA 0.940 5.466 4.527 -0.001 0.000 0.313 131 F C 0.176 176.020 175.800 0.072 0.000 1.078 131 F CA -0.103 57.952 58.000 0.091 0.000 0.921 131 F CB 2.178 41.318 39.000 0.232 0.000 1.232 131 F HN 0.772 nan 8.300 nan 0.000 0.459 132 A N 1.693 124.624 122.820 0.186 0.000 2.549 132 A HA 0.612 4.932 4.320 -0.000 0.000 0.291 132 A C -1.219 176.381 177.584 0.027 0.000 1.034 132 A CA -1.234 50.853 52.037 0.083 0.000 0.655 132 A CB 1.246 20.276 19.000 0.050 0.000 1.299 132 A HN 0.883 nan 8.150 nan 0.000 0.427 133 R N 0.379 120.869 120.500 -0.016 0.000 2.623 133 R HA 0.472 4.812 4.340 -0.000 0.000 0.271 133 R C 0.900 177.189 176.300 -0.018 0.000 1.043 133 R CA 0.843 56.922 56.100 -0.034 0.000 1.083 133 R CB 0.303 30.561 30.300 -0.070 0.000 0.974 133 R HN 2.542 nan 8.270 nan 0.000 0.436 134 G N 2.573 111.363 108.800 -0.018 0.000 2.217 134 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.246 134 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.246 134 G C 0.098 174.981 174.900 -0.029 0.000 0.990 134 G CA 0.107 45.196 45.100 -0.018 0.000 0.627 134 G HN 0.587 nan 8.290 nan 0.000 0.522 135 I N 1.873 122.427 120.570 -0.027 0.000 2.328 135 I HA 0.267 4.436 4.170 -0.000 0.000 0.287 135 I C 0.855 176.957 176.117 -0.025 0.000 1.012 135 I CA -0.956 60.312 61.300 -0.054 0.000 1.195 135 I CB 1.263 39.216 38.000 -0.078 0.000 1.350 135 I HN -0.071 nan 8.210 nan 0.000 0.464 136 N N 5.258 123.934 118.700 -0.039 0.000 2.171 136 N HA 0.056 4.795 4.740 -0.000 0.000 0.184 136 N C 0.316 175.820 175.510 -0.010 0.000 1.021 136 N CA 1.273 54.311 53.050 -0.020 0.000 0.854 136 N CB 0.695 39.164 38.487 -0.029 0.000 0.994 136 N HN 0.544 nan 8.380 nan 0.000 0.426 137 I N 1.720 122.251 120.570 -0.065 0.000 2.533 137 I HA 0.090 4.259 4.170 -0.000 0.000 0.290 137 I C -0.294 175.680 176.117 -0.240 0.000 1.056 137 I CA -0.912 60.333 61.300 -0.092 0.000 1.057 137 I CB 1.382 39.309 38.000 -0.122 0.000 1.240 137 I HN 0.142 nan 8.210 nan 0.000 0.423 138 H N 6.743 125.630 119.070 -0.305 0.000 2.998 138 H HA 0.167 4.723 4.556 -0.000 0.000 0.353 138 H C -1.386 173.542 175.328 -0.667 0.000 1.099 138 H CA -0.131 55.525 56.048 -0.654 0.000 1.393 138 H CB 0.427 29.366 29.762 -1.371 0.000 1.343 138 H HN 0.495 nan 8.280 nan 0.000 0.609 139 L N 3.023 123.823 121.223 -0.705 0.000 2.307 139 L HA 0.234 4.574 4.340 -0.000 0.000 0.284 139 L C 0.299 176.901 176.870 -0.446 0.000 1.023 139 L CA -0.723 53.715 54.840 -0.669 0.000 0.810 139 L CB 1.151 42.656 42.059 -0.922 0.000 1.231 139 L HN 0.568 nan 8.230 nan 0.000 0.423 140 H N 1.340 120.400 119.070 -0.017 0.000 2.473 140 H HA 0.504 5.060 4.556 -0.000 0.000 0.327 140 H C -0.328 175.284 175.328 0.473 0.000 1.105 140 H CA -0.106 56.102 56.048 0.267 0.000 1.280 140 H CB 2.191 32.197 29.762 0.407 0.000 1.450 140 H HN 0.509 nan 8.280 nan 0.000 0.492 141 T N 2.058 116.976 114.554 0.607 0.000 2.762 141 T HA 0.538 4.888 4.350 -0.000 0.000 0.301 141 T C -0.903 174.084 174.700 0.478 0.000 1.299 141 T CA -0.791 61.629 62.100 0.533 0.000 1.005 141 T CB 1.735 70.841 68.868 0.396 0.000 1.377 141 T HN 0.623 nan 8.240 nan 0.000 0.504 142 R N 0.882 121.642 120.500 0.432 0.000 2.750 142 R HA 0.704 5.044 4.340 -0.000 0.000 0.281 142 R C -1.210 174.996 176.300 -0.156 0.000 0.972 142 R CA -0.856 55.327 56.100 0.138 0.000 0.912 142 R CB 2.102 32.429 30.300 0.045 0.000 1.187 142 R HN 0.539 nan 8.270 nan 0.000 0.464 143 L N 2.594 123.514 121.223 -0.504 0.000 2.305 143 L HA 0.530 4.870 4.340 -0.000 0.000 0.284 143 L C -1.525 174.866 176.870 -0.799 0.000 1.013 143 L CA -0.537 53.737 54.840 -0.944 0.000 0.819 143 L CB 0.687 42.006 42.059 -1.232 0.000 1.227 143 L HN 0.569 nan 8.230 nan 0.000 0.417 144 Y N 3.456 123.401 120.300 -0.593 0.000 2.602 144 Y HA 0.569 5.119 4.550 -0.000 0.000 0.330 144 Y C -0.647 174.808 175.900 -0.742 0.000 1.114 144 Y CA -0.398 57.402 58.100 -0.499 0.000 1.182 144 Y CB 1.638 40.013 38.460 -0.142 0.000 1.305 144 Y HN 0.379 nan 8.280 nan 0.000 0.502 145 F N 0.868 120.844 119.950 0.043 0.000 2.436 145 F HA 0.218 4.745 4.527 -0.000 0.000 0.340 145 F C 0.989 176.854 175.800 0.109 0.000 1.113 145 F CA -1.146 56.825 58.000 -0.049 0.000 1.022 145 F CB 1.016 39.863 39.000 -0.254 0.000 1.128 145 F HN 0.560 nan 8.300 nan 0.000 0.466 146 D N 0.484 121.093 120.400 0.349 0.000 2.218 146 D HA -0.209 4.431 4.640 -0.000 0.000 0.204 146 D C 0.883 177.320 176.300 0.227 0.000 0.976 146 D CA 1.270 55.421 54.000 0.250 0.000 0.853 146 D CB -0.537 40.392 40.800 0.215 0.000 0.939 146 D HN 0.573 nan 8.370 nan 0.000 0.481 147 D N -0.123 120.450 120.400 0.289 0.000 2.323 147 D HA -0.042 4.598 4.640 -0.000 0.000 0.239 147 D C 0.328 176.716 176.300 0.148 0.000 1.129 147 D CA 0.055 54.169 54.000 0.191 0.000 0.865 147 D CB -0.176 40.739 40.800 0.192 0.000 0.913 147 D HN 0.140 nan 8.370 nan 0.000 0.517 148 E N -0.101 120.199 120.200 0.166 0.000 2.995 148 E HA 0.309 4.659 4.350 -0.000 0.000 0.203 148 E C 1.245 177.906 176.600 0.101 0.000 0.980 148 E CA -0.259 56.218 56.400 0.129 0.000 1.172 148 E CB 0.848 30.654 29.700 0.177 0.000 1.088 148 E HN 0.266 nan 8.360 nan 0.000 0.463 149 A N 0.642 123.511 122.820 0.082 0.000 1.927 149 A HA -0.319 4.001 4.320 -0.000 0.000 0.220 149 A C 2.129 179.733 177.584 0.033 0.000 1.185 149 A CA 1.785 53.853 52.037 0.051 0.000 0.639 149 A CB -0.235 18.791 19.000 0.043 0.000 0.820 149 A HN 0.255 nan 8.150 nan 0.000 0.451 150 Q N -1.062 118.759 119.800 0.035 0.000 2.020 150 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 150 Q C 2.462 178.477 176.000 0.025 0.000 0.982 150 Q CA 1.760 57.578 55.803 0.024 0.000 0.838 150 Q CB -0.382 28.368 28.738 0.020 0.000 0.899 150 Q HN 0.705 nan 8.270 nan 0.000 0.423 151 A N 0.981 123.826 122.820 0.040 0.000 1.898 151 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 151 A C 1.712 179.321 177.584 0.041 0.000 1.181 151 A CA 1.557 53.623 52.037 0.050 0.000 0.620 151 A CB -0.557 18.489 19.000 0.076 0.000 0.819 151 A HN 0.333 nan 8.150 nan 0.000 0.442 152 N N 0.918 119.639 118.700 0.035 0.000 2.104 152 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 152 N C 1.829 177.298 175.510 -0.068 0.000 1.024 152 N CA 1.680 54.704 53.050 -0.043 0.000 0.853 152 N CB -0.721 37.728 38.487 -0.065 0.000 1.008 152 N HN 0.473 nan 8.380 nan 0.000 0.424 153 A N 0.889 123.690 122.820 -0.031 0.000 1.978 153 A HA -0.131 4.188 4.320 -0.000 0.000 0.220 153 A C 1.805 179.372 177.584 -0.029 0.000 1.170 153 A CA 1.529 53.547 52.037 -0.031 0.000 0.636 153 A CB -0.266 18.725 19.000 -0.014 0.000 0.810 153 A HN 0.314 nan 8.150 nan 0.000 0.448 154 K N -1.452 118.938 120.400 -0.017 0.000 2.372 154 K HA 0.171 4.490 4.320 -0.000 0.000 0.200 154 K C 0.003 176.596 176.600 -0.010 0.000 1.022 154 K CA -0.325 55.955 56.287 -0.011 0.000 1.125 154 K CB 0.113 32.614 32.500 0.001 0.000 0.855 154 K HN 0.402 nan 8.250 nan 0.000 0.524 155 C N 3.326 122.611 119.300 -0.024 0.000 2.648 155 C HA 0.128 4.587 4.460 -0.000 0.000 0.415 155 C C -0.846 174.127 174.990 -0.028 0.000 1.366 155 C CA -1.951 57.060 59.018 -0.011 0.000 1.756 155 C CB 0.467 28.191 27.740 -0.028 0.000 2.549 155 C HN 0.371 nan 8.230 nan 0.000 0.597 156 P HA -0.099 nan 4.420 nan 0.000 0.220 156 P C 1.474 178.750 177.300 -0.040 0.000 1.148 156 P CA 1.447 64.532 63.100 -0.024 0.000 0.803 156 P CB 0.081 31.769 31.700 -0.020 0.000 0.782 157 V N -0.306 119.575 119.914 -0.056 0.000 2.379 157 V HA -0.126 3.993 4.120 -0.000 0.000 0.243 157 V C 2.592 178.663 176.094 -0.039 0.000 1.035 157 V CA 1.012 63.259 62.300 -0.087 0.000 1.035 157 V CB -1.190 30.522 31.823 -0.185 0.000 0.673 157 V HN -0.018 nan 8.190 nan 0.000 0.457 158 L N 0.864 122.041 121.223 -0.077 0.000 2.127 158 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 158 L C 2.045 178.883 176.870 -0.054 0.000 1.089 158 L CA 1.775 56.540 54.840 -0.125 0.000 0.757 158 L CB -1.042 40.784 42.059 -0.389 0.000 0.899 158 L HN 0.380 nan 8.230 nan 0.000 0.434 159 N N -0.847 117.823 118.700 -0.049 0.000 2.571 159 N HA -0.071 4.669 4.740 -0.000 0.000 0.189 159 N C 1.616 177.125 175.510 -0.002 0.000 1.154 159 N CA 0.541 53.575 53.050 -0.027 0.000 0.907 159 N CB 0.123 38.593 38.487 -0.028 0.000 0.977 159 N HN 0.411 nan 8.380 nan 0.000 0.449 160 L N 0.582 121.816 121.223 0.018 0.000 2.446 160 L HA 0.176 4.516 4.340 -0.000 0.000 0.219 160 L C 0.613 177.520 176.870 0.063 0.000 1.116 160 L CA 0.203 55.068 54.840 0.041 0.000 0.844 160 L CB 0.149 42.237 42.059 0.049 0.000 0.970 160 L HN 0.012 nan 8.230 nan 0.000 0.457 161 I N 0.501 121.111 120.570 0.066 0.000 2.347 161 I HA -0.036 4.134 4.170 -0.000 0.000 0.294 161 I C 1.291 177.419 176.117 0.019 0.000 1.090 161 I CA -0.034 61.298 61.300 0.054 0.000 1.314 161 I CB 0.685 38.717 38.000 0.052 0.000 1.423 161 I HN 0.204 nan 8.210 nan 0.000 0.503 162 E N 4.340 124.551 120.200 0.018 0.000 2.095 162 E HA -0.232 4.118 4.350 -0.000 0.000 0.212 162 E C 0.295 176.893 176.600 -0.002 0.000 1.044 162 E CA 1.352 57.757 56.400 0.007 0.000 0.857 162 E CB 0.042 29.747 29.700 0.008 0.000 0.764 162 E HN 0.600 nan 8.360 nan 0.000 0.462 163 Q N -0.059 119.736 119.800 -0.008 0.000 2.331 163 Q HA 0.139 4.479 4.340 -0.000 0.000 0.257 163 Q C -1.958 174.030 176.000 -0.020 0.000 0.957 163 Q CA -1.778 54.017 55.803 -0.015 0.000 0.923 163 Q CB 1.325 30.053 28.738 -0.018 0.000 1.212 163 Q HN -0.008 nan 8.270 nan 0.000 0.443 164 P HA -0.234 nan 4.420 nan 0.000 0.217 164 P C 0.874 178.158 177.300 -0.026 0.000 1.151 164 P CA 1.495 64.581 63.100 -0.024 0.000 0.849 164 P CB 0.497 32.185 31.700 -0.020 0.000 0.787 165 Q N -0.825 118.959 119.800 -0.025 0.000 2.096 165 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 165 Q C 2.221 178.199 176.000 -0.036 0.000 0.982 165 Q CA 1.542 57.328 55.803 -0.028 0.000 0.850 165 Q CB -0.594 28.127 28.738 -0.028 0.000 0.901 165 Q HN 0.276 nan 8.270 nan 0.000 0.422 166 R N 0.126 120.601 120.500 -0.040 0.000 2.115 166 R HA -0.021 4.319 4.340 -0.000 0.000 0.230 166 R C 2.195 178.463 176.300 -0.053 0.000 1.111 166 R CA 1.035 57.102 56.100 -0.055 0.000 0.976 166 R CB -0.169 30.095 30.300 -0.060 0.000 0.870 166 R HN 0.258 nan 8.270 nan 0.000 0.445 167 R N 0.913 121.388 120.500 -0.041 0.000 2.096 167 R HA -0.131 4.208 4.340 -0.000 0.000 0.235 167 R C 1.983 178.264 176.300 -0.031 0.000 1.127 167 R CA 1.285 57.359 56.100 -0.043 0.000 0.968 167 R CB -0.201 30.062 30.300 -0.062 0.000 0.861 167 R HN 0.389 nan 8.270 nan 0.000 0.440 168 E N 0.225 120.411 120.200 -0.023 0.000 2.209 168 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 168 E C 1.960 178.574 176.600 0.023 0.000 0.993 168 E CA 1.719 58.118 56.400 -0.001 0.000 0.819 168 E CB -0.253 29.443 29.700 -0.007 0.000 0.745 168 E HN 0.498 nan 8.360 nan 0.000 0.477 169 T N -0.563 113.990 114.554 -0.002 0.000 2.929 169 T HA -0.086 4.264 4.350 -0.000 0.000 0.271 169 T C 1.743 176.512 174.700 0.114 0.000 1.085 169 T CA 0.681 62.776 62.100 -0.009 0.000 1.125 169 T CB -0.178 68.631 68.868 -0.098 0.000 0.874 169 T HN 0.110 nan 8.240 nan 0.000 0.494 170 L N 0.311 121.634 121.223 0.166 0.000 2.607 170 L HA 0.446 4.786 4.340 -0.000 0.000 0.228 170 L C 0.386 177.440 176.870 0.308 0.000 1.123 170 L CA -0.124 54.920 54.840 0.341 0.000 0.890 170 L CB -0.093 42.132 42.059 0.277 0.000 1.103 170 L HN 0.291 nan 8.230 nan 0.000 0.468 171 I N 1.138 121.845 120.570 0.229 0.000 2.297 171 I HA 0.281 4.451 4.170 -0.000 0.000 0.291 171 I C 0.650 176.902 176.117 0.225 0.000 1.033 171 I CA -0.364 61.036 61.300 0.167 0.000 1.253 171 I CB 1.196 39.258 38.000 0.103 0.000 1.396 171 I HN -0.026 nan 8.210 nan 0.000 0.476 172 A N 5.359 128.282 122.820 0.170 0.000 2.425 172 A HA 0.561 4.881 4.320 -0.000 0.000 0.249 172 A C 0.450 178.229 177.584 0.326 0.000 1.084 172 A CA -0.452 51.746 52.037 0.268 0.000 0.781 172 A CB 0.226 19.285 19.000 0.099 0.000 1.019 172 A HN 0.754 nan 8.150 nan 0.000 0.490 173 K N 2.747 123.324 120.400 0.294 0.000 2.248 173 K HA 0.411 4.731 4.320 -0.000 0.000 0.281 173 K C 0.234 176.947 176.600 0.188 0.000 1.054 173 K CA -0.531 55.889 56.287 0.222 0.000 0.903 173 K CB 0.370 32.943 32.500 0.122 0.000 1.077 173 K HN 0.896 nan 8.250 nan 0.000 0.474 174 R N 1.314 121.876 120.500 0.105 0.000 2.537 174 R HA 0.402 4.742 4.340 -0.000 0.000 0.280 174 R C 0.091 176.284 176.300 -0.177 0.000 1.058 174 R CA 0.690 56.609 56.100 -0.300 0.000 1.057 174 R CB -0.171 29.925 30.300 -0.340 0.000 0.973 174 R HN 1.018 nan 8.270 nan 0.000 0.438 175 C N 0.368 119.527 119.300 -0.234 0.000 3.251 175 C HA 0.675 5.135 4.460 -0.000 0.000 0.376 175 C C -1.069 173.842 174.990 -0.131 0.000 1.791 175 C CA -0.979 57.964 59.018 -0.125 0.000 1.163 175 C CB 1.415 29.115 27.740 -0.067 0.000 2.128 175 C HN 0.881 nan 8.230 nan 0.000 0.429 176 E N -0.375 119.779 120.200 -0.076 0.000 2.321 176 E HA 0.679 5.028 4.350 -0.000 0.000 0.278 176 E C -1.898 174.683 176.600 -0.031 0.000 0.902 176 E CA -0.391 55.976 56.400 -0.055 0.000 0.758 176 E CB 2.334 32.005 29.700 -0.048 0.000 1.213 176 E HN 0.641 nan 8.360 nan 0.000 0.426 177 V N 3.887 123.791 119.914 -0.017 0.000 2.444 177 V HA 0.213 4.333 4.120 -0.000 0.000 0.294 177 V C -0.665 175.435 176.094 0.010 0.000 1.022 177 V CA -0.612 61.686 62.300 -0.003 0.000 0.850 177 V CB 1.442 33.265 31.823 -0.001 0.000 0.992 177 V HN 0.972 nan 8.190 nan 0.000 0.426 178 D N 4.033 124.438 120.400 0.009 0.000 2.686 178 D HA -0.154 4.486 4.640 -0.000 0.000 0.235 178 D C 1.222 177.528 176.300 0.010 0.000 1.160 178 D CA 1.270 55.278 54.000 0.013 0.000 0.645 178 D CB -0.804 40.009 40.800 0.022 0.000 1.039 178 D HN 1.380 nan 8.370 nan 0.000 0.423 179 G N 0.059 108.860 108.800 0.002 0.000 2.341 179 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.292 179 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.292 179 G C 0.178 175.077 174.900 -0.001 0.000 1.021 179 G CA 0.942 46.040 45.100 -0.003 0.000 0.905 179 G HN 0.654 nan 8.290 nan 0.000 0.508 180 K N -0.126 120.275 120.400 0.003 0.000 2.316 180 K HA 0.681 5.001 4.320 -0.000 0.000 0.251 180 K C 0.338 176.936 176.600 -0.004 0.000 0.934 180 K CA -0.460 55.834 56.287 0.012 0.000 0.802 180 K CB 1.126 33.649 32.500 0.038 0.000 1.171 180 K HN -0.016 nan 8.250 nan 0.000 0.426 181 T N 2.451 117.000 114.554 -0.008 0.000 2.867 181 T HA 0.457 4.807 4.350 -0.000 0.000 0.297 181 T C -0.364 174.318 174.700 -0.030 0.000 0.989 181 T CA 0.489 62.558 62.100 -0.051 0.000 1.159 181 T CB 0.363 69.207 68.868 -0.040 0.000 0.928 181 T HN 0.684 nan 8.240 nan 0.000 0.538 182 A N 3.101 125.849 122.820 -0.119 0.000 2.569 182 A HA 0.823 5.143 4.320 -0.000 0.000 0.290 182 A C -1.968 175.508 177.584 -0.179 0.000 1.136 182 A CA -0.907 51.107 52.037 -0.037 0.000 0.710 182 A CB 1.407 20.401 19.000 -0.009 0.000 1.303 182 A HN 0.714 nan 8.150 nan 0.000 0.413 183 Y N -0.537 119.813 120.300 0.084 0.000 2.470 183 Y HA 0.655 5.205 4.550 -0.000 0.000 0.341 183 Y C 0.068 176.006 175.900 0.064 0.000 1.021 183 Y CA -0.499 57.671 58.100 0.116 0.000 1.025 183 Y CB 2.117 40.706 38.460 0.215 0.000 1.266 183 Y HN 0.795 nan 8.280 nan 0.000 0.448 184 R N 3.061 123.692 120.500 0.217 0.000 2.295 184 R HA 0.592 4.932 4.340 -0.000 0.000 0.324 184 R C -2.090 174.345 176.300 0.225 0.000 0.968 184 R CA -0.486 55.680 56.100 0.109 0.000 0.837 184 R CB 0.624 30.944 30.300 0.033 0.000 1.133 184 R HN 0.642 nan 8.270 nan 0.000 0.450 185 F N 4.774 124.733 119.950 0.016 0.000 2.646 185 F HA 0.363 4.890 4.527 -0.000 0.000 0.364 185 F C -1.291 174.602 175.800 0.155 0.000 1.137 185 F CA -0.962 57.106 58.000 0.114 0.000 1.085 185 F CB 0.978 40.097 39.000 0.198 0.000 1.331 185 F HN 0.526 nan 8.300 nan 0.000 0.472 186 D N 5.929 126.177 120.400 -0.254 0.000 2.210 186 D HA 0.456 5.096 4.640 -0.000 0.000 0.249 186 D C -0.150 175.923 176.300 -0.379 0.000 1.062 186 D CA 0.164 54.064 54.000 -0.166 0.000 0.891 186 D CB 2.307 43.116 40.800 0.015 0.000 1.186 186 D HN 0.409 nan 8.370 nan 0.000 0.432 187 I N 1.797 122.288 120.570 -0.132 0.000 2.433 187 I HA 0.303 4.473 4.170 -0.000 0.000 0.292 187 I C 0.142 176.318 176.117 0.099 0.000 1.001 187 I CA -0.744 60.497 61.300 -0.099 0.000 1.119 187 I CB 1.462 39.485 38.000 0.040 0.000 1.289 187 I HN -0.038 nan 8.210 nan 0.000 0.438 188 R N 6.575 127.111 120.500 0.061 0.000 2.275 188 R HA 0.448 4.788 4.340 -0.000 0.000 0.326 188 R C 0.554 176.952 176.300 0.163 0.000 0.973 188 R CA -0.501 55.663 56.100 0.108 0.000 0.854 188 R CB 1.611 31.912 30.300 0.002 0.000 1.156 188 R HN 0.677 nan 8.270 nan 0.000 0.487 189 I N 0.731 121.431 120.570 0.218 0.000 2.439 189 I HA -0.178 3.992 4.170 -0.000 0.000 0.251 189 I C 0.954 177.197 176.117 0.210 0.000 1.139 189 I CA 1.341 62.805 61.300 0.274 0.000 1.438 189 I CB 0.109 38.175 38.000 0.108 0.000 1.085 189 I HN 0.497 nan 8.210 nan 0.000 0.427 190 Q N -0.392 119.476 119.800 0.114 0.000 2.391 190 Q HA 0.462 4.802 4.340 -0.000 0.000 0.279 190 Q C -0.304 175.709 176.000 0.022 0.000 1.028 190 Q CA 0.128 55.969 55.803 0.064 0.000 0.836 190 Q CB 2.173 30.936 28.738 0.042 0.000 1.414 190 Q HN 0.274 nan 8.270 nan 0.000 0.397 191 G N 2.304 111.107 108.800 0.005 0.000 2.481 191 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.230 191 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.230 191 G C -0.750 174.129 174.900 -0.035 0.000 1.210 191 G CA -0.102 44.986 45.100 -0.020 0.000 0.936 191 G HN 0.675 nan 8.290 nan 0.000 0.583 192 E N 1.647 121.816 120.200 -0.051 0.000 2.415 192 E HA 0.382 4.732 4.350 -0.000 0.000 0.260 192 E C 1.307 177.862 176.600 -0.076 0.000 1.016 192 E CA 1.251 57.613 56.400 -0.063 0.000 0.924 192 E CB -0.244 29.412 29.700 -0.074 0.000 0.961 192 E HN 2.235 nan 8.360 nan 0.000 0.459 193 G N 3.935 112.692 108.800 -0.073 0.000 2.198 193 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.260 193 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.260 193 G C 0.118 174.961 174.900 -0.094 0.000 1.025 193 G CA 0.554 45.603 45.100 -0.084 0.000 0.769 193 G HN 0.667 nan 8.290 nan 0.000 0.507 194 E N 0.822 120.974 120.200 -0.081 0.000 2.465 194 E HA 0.265 4.615 4.350 -0.000 0.000 0.260 194 E C 0.679 177.164 176.600 -0.192 0.000 0.980 194 E CA 0.334 56.684 56.400 -0.083 0.000 0.927 194 E CB 0.249 29.926 29.700 -0.039 0.000 0.934 194 E HN 0.239 nan 8.360 nan 0.000 0.459 195 T N 3.416 117.785 114.554 -0.309 0.000 2.930 195 T HA 0.079 4.429 4.350 -0.000 0.000 0.306 195 T C -0.059 174.093 174.700 -0.914 0.000 1.045 195 T CA -0.682 61.081 62.100 -0.561 0.000 1.134 195 T CB 0.903 69.374 68.868 -0.663 0.000 0.961 195 T HN 0.278 nan 8.240 nan 0.000 0.545 196 V N 4.164 123.687 119.914 -0.653 0.000 2.673 196 V HA 0.188 4.308 4.120 -0.000 0.000 0.303 196 V C -0.256 175.257 176.094 -0.969 0.000 1.046 196 V CA 0.335 62.249 62.300 -0.644 0.000 1.126 196 V CB -0.444 31.090 31.823 -0.481 0.000 0.934 196 V HN 0.625 nan 8.190 nan 0.000 0.487 197 F N 4.061 123.781 119.950 -0.383 0.000 2.532 197 F HA 0.702 5.229 4.527 -0.000 0.000 0.321 197 F C -0.230 175.363 175.800 -0.344 0.000 1.089 197 F CA -0.946 56.867 58.000 -0.312 0.000 0.926 197 F CB 1.458 40.375 39.000 -0.138 0.000 1.168 197 F HN 0.235 nan 8.300 nan 0.000 0.459 198 F N 0.621 120.782 119.950 0.351 0.000 2.450 198 F HA 0.496 5.023 4.527 -0.000 0.000 0.328 198 F C -0.132 175.798 175.800 0.217 0.000 1.068 198 F CA -0.968 57.203 58.000 0.285 0.000 1.007 198 F CB 1.136 40.359 39.000 0.370 0.000 1.251 198 F HN 0.281 nan 8.300 nan 0.000 0.492 199 D N 0.639 121.265 120.400 0.376 0.000 2.787 199 D HA 0.566 5.205 4.640 -0.000 0.000 0.246 199 D C -1.233 175.148 176.300 0.135 0.000 1.150 199 D CA -0.187 53.872 54.000 0.098 0.000 0.864 199 D CB 1.207 42.047 40.800 0.066 0.000 1.481 199 D HN 0.272 nan 8.370 nan 0.000 0.509 200 F N 0.000 119.953 119.950 0.005 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.972 58.000 -0.046 0.000 1.383 200 F CB 0.000 38.937 39.000 -0.105 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574