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 1j7v_1_R DATA FIRST_RESID 2 DATA SEQUENCE GTELPSPPSV WFEAEFFHHI LHWTPIPQQS ESTcYEVALL RYGIESWNSI DATA SEQUENCE SQcSQTLSYD LTAVTLDLYH SNGYRARVRA VDGSRHSQWT VTNTRFSVDE DATA SEQUENCE VTLTVGSVNL EIHNGFILGK IQLPRPKMAP AQDTYESIFS HFREYEIAIR DATA SEQUENCE KVPGQFTFTH KKVKHEQFSL LTSGEVGEFc VQVKPSVASR SNKGMWSKEE DATA SEQUENCE cISLT 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 2 G C 0.000 174.883 174.900 -0.028 0.000 0.946 2 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 3 T N -0.384 114.152 114.554 -0.030 0.000 3.155 3 T HA 0.214 4.565 4.350 0.001 0.000 0.264 3 T C 0.572 175.240 174.700 -0.053 0.000 1.160 3 T CA 0.995 63.071 62.100 -0.040 0.000 1.075 3 T CB 0.062 68.908 68.868 -0.037 0.000 0.921 3 T HN 0.413 nan 8.240 nan 0.000 0.533 4 E N 0.053 120.226 120.200 -0.045 0.000 2.222 4 E HA 0.608 4.959 4.350 0.001 0.000 0.267 4 E C -1.404 175.166 176.600 -0.050 0.000 0.963 4 E CA -1.118 55.251 56.400 -0.052 0.000 0.837 4 E CB 1.641 31.319 29.700 -0.037 0.000 1.183 4 E HN 0.089 nan 8.360 nan 0.000 0.403 5 L N 3.738 124.924 121.223 -0.061 0.000 2.287 5 L HA 0.376 4.717 4.340 0.001 0.000 0.287 5 L C -2.398 174.451 176.870 -0.035 0.000 1.022 5 L CA -2.124 52.684 54.840 -0.054 0.000 0.814 5 L CB 0.816 42.826 42.059 -0.081 0.000 1.217 5 L HN 0.330 nan 8.230 nan 0.000 0.420 6 P HA 0.075 nan 4.420 nan 0.000 0.267 6 P C -0.915 176.398 177.300 0.021 0.000 1.201 6 P CA -0.129 62.977 63.100 0.010 0.000 0.775 6 P CB 0.480 32.197 31.700 0.029 0.000 0.854 7 S N 1.380 117.097 115.700 0.027 0.000 2.654 7 S HA 0.526 4.996 4.470 0.001 0.000 0.283 7 S C -2.620 172.032 174.600 0.087 0.000 1.180 7 S CA -1.804 56.417 58.200 0.034 0.000 1.021 7 S CB 0.175 63.381 63.200 0.010 0.000 1.018 7 S HN 0.228 nan 8.310 nan 0.000 0.532 8 P HA 0.193 nan 4.420 nan 0.000 0.263 8 P C -1.948 175.429 177.300 0.128 0.000 1.195 8 P CA -0.953 62.230 63.100 0.139 0.000 0.762 8 P CB -0.017 31.732 31.700 0.082 0.000 0.799 9 P HA -0.191 nan 4.420 nan 0.000 0.217 9 P C 0.004 177.402 177.300 0.164 0.000 1.158 9 P CA 1.769 64.950 63.100 0.134 0.000 0.887 9 P CB 0.086 31.866 31.700 0.133 0.000 0.792 10 S N -3.735 112.108 115.700 0.238 0.000 2.547 10 S HA 0.513 4.984 4.470 0.001 0.000 0.270 10 S C -1.290 173.541 174.600 0.385 0.000 1.150 10 S CA -0.904 57.477 58.200 0.301 0.000 0.850 10 S CB 1.532 64.924 63.200 0.321 0.000 1.118 10 S HN -0.216 nan 8.310 nan 0.000 0.461 11 V N 2.353 122.458 119.914 0.319 0.000 2.487 11 V HA 0.869 4.989 4.120 0.001 0.000 0.298 11 V C -1.089 175.166 176.094 0.269 0.000 1.028 11 V CA -0.342 62.061 62.300 0.171 0.000 0.860 11 V CB 1.156 33.000 31.823 0.036 0.000 0.991 11 V HN 1.077 nan 8.190 nan 0.000 0.427 12 W N 4.132 125.456 121.300 0.040 0.000 3.217 12 W HA 0.808 5.469 4.660 0.001 0.000 0.323 12 W C -1.800 174.693 176.519 -0.042 0.000 1.216 12 W CA -1.385 55.983 57.345 0.038 0.000 1.194 12 W CB 0.638 30.148 29.460 0.082 0.000 1.397 12 W HN 0.356 nan 8.180 nan 0.000 0.537 13 F N 2.237 122.269 119.950 0.136 0.000 2.380 13 F HA 0.461 4.989 4.527 0.002 0.000 0.325 13 F C 0.653 176.553 175.800 0.166 0.000 1.136 13 F CA -0.176 57.769 58.000 -0.093 0.000 1.171 13 F CB 1.280 39.904 39.000 -0.626 0.000 1.230 13 F HN 0.378 nan 8.300 nan 0.000 0.554 14 E N 1.348 121.754 120.200 0.343 0.000 2.432 14 E HA 0.574 4.924 4.350 0.001 0.000 0.272 14 E C -1.431 175.360 176.600 0.319 0.000 0.937 14 E CA -0.528 56.088 56.400 0.360 0.000 0.812 14 E CB 1.647 31.581 29.700 0.390 0.000 1.377 14 E HN 0.609 nan 8.360 nan 0.000 0.399 15 A N 2.952 125.970 122.820 0.330 0.000 2.454 15 A HA 0.761 5.082 4.320 0.001 0.000 0.302 15 A C -0.773 177.053 177.584 0.403 0.000 1.079 15 A CA -0.688 51.591 52.037 0.403 0.000 0.731 15 A CB 1.595 20.892 19.000 0.494 0.000 1.299 15 A HN 0.428 nan 8.150 nan 0.000 0.413 16 E N -0.301 120.181 120.200 0.469 0.000 2.339 16 E HA 0.522 4.872 4.350 0.001 0.000 0.262 16 E C -0.971 176.008 176.600 0.630 0.000 0.934 16 E CA -0.732 55.943 56.400 0.457 0.000 0.802 16 E CB 0.921 30.822 29.700 0.336 0.000 1.275 16 E HN 0.475 nan 8.360 nan 0.000 0.427 17 F N 2.337 122.549 119.950 0.436 0.000 2.440 17 F HA 0.009 4.536 4.527 0.000 0.000 0.379 17 F C -0.146 175.932 175.800 0.464 0.000 1.061 17 F CA 0.429 58.650 58.000 0.368 0.000 1.026 17 F CB -0.978 38.227 39.000 0.340 0.000 0.967 17 F HN 0.503 nan 8.300 nan 0.000 0.547 18 F N 3.356 123.420 119.950 0.190 0.000 3.040 18 F HA -0.298 4.229 4.527 0.000 0.000 0.298 18 F C -0.052 175.454 175.800 -0.490 0.000 0.948 18 F CA 0.661 58.480 58.000 -0.302 0.000 1.022 18 F CB -1.891 36.836 39.000 -0.454 0.000 1.023 18 F HN 0.583 nan 8.300 nan 0.000 0.742 19 H N -1.506 117.678 119.070 0.191 0.000 2.696 19 H HA 0.240 4.796 4.556 0.001 0.000 0.221 19 H C -0.539 174.991 175.328 0.337 0.000 1.399 19 H CA -0.506 55.656 56.048 0.188 0.000 1.408 19 H CB 0.198 30.091 29.762 0.219 0.000 1.853 19 H HN 0.371 nan 8.280 nan 0.000 0.546 20 H N 2.174 121.404 119.070 0.267 0.000 2.914 20 H HA 0.215 4.771 4.556 0.001 0.000 0.264 20 H C -0.303 175.138 175.328 0.188 0.000 1.433 20 H CA -0.772 55.428 56.048 0.254 0.000 1.342 20 H CB 0.216 30.149 29.762 0.286 0.000 1.582 20 H HN 0.249 nan 8.280 nan 0.000 0.525 21 I N 3.143 123.869 120.570 0.260 0.000 2.359 21 I HA 0.048 4.219 4.170 0.001 0.000 0.294 21 I C -0.125 175.943 176.117 -0.081 0.000 0.987 21 I CA -0.596 60.746 61.300 0.070 0.000 1.225 21 I CB 1.101 39.098 38.000 -0.005 0.000 1.366 21 I HN 0.377 nan 8.210 nan 0.000 0.466 22 L N 7.086 128.171 121.223 -0.229 0.000 2.350 22 L HA 0.429 4.770 4.340 0.001 0.000 0.275 22 L C -0.471 176.102 176.870 -0.495 0.000 1.099 22 L CA 0.452 55.013 54.840 -0.465 0.000 0.808 22 L CB 0.116 41.972 42.059 -0.339 0.000 1.149 22 L HN 0.487 nan 8.230 nan 0.000 0.442 23 H N 2.898 121.609 119.070 -0.599 0.000 2.894 23 H HA 0.558 5.114 4.556 0.001 0.000 0.368 23 H C -1.619 173.167 175.328 -0.902 0.000 1.181 23 H CA -0.135 55.352 56.048 -0.935 0.000 1.146 23 H CB 1.911 30.817 29.762 -1.426 0.000 1.839 23 H HN 0.770 nan 8.280 nan 0.000 0.557 24 W N -0.172 120.616 121.300 -0.852 0.000 3.645 24 W HA 0.354 5.015 4.660 0.001 0.000 0.285 24 W C -1.146 175.198 176.519 -0.292 0.000 1.266 24 W CA -1.025 55.971 57.345 -0.582 0.000 1.212 24 W CB -0.264 28.943 29.460 -0.422 0.000 1.306 24 W HN 0.576 nan 8.180 nan 0.000 0.552 25 T N 1.412 116.058 114.554 0.153 0.000 2.910 25 T HA 0.584 4.935 4.350 0.001 0.000 0.293 25 T C -1.929 172.812 174.700 0.068 0.000 1.015 25 T CA -1.473 60.701 62.100 0.123 0.000 1.094 25 T CB 1.292 70.298 68.868 0.230 0.000 0.968 25 T HN 0.454 nan 8.240 nan 0.000 0.521 26 P HA 0.265 nan 4.420 nan 0.000 0.274 26 P C 0.330 177.737 177.300 0.178 0.000 1.237 26 P CA -0.729 62.432 63.100 0.101 0.000 0.793 26 P CB 0.535 32.301 31.700 0.109 0.000 0.977 27 I N -1.173 119.565 120.570 0.280 0.000 2.696 27 I HA 0.297 4.468 4.170 0.001 0.000 0.284 27 I C -2.051 174.146 176.117 0.134 0.000 1.129 27 I CA -2.753 58.664 61.300 0.195 0.000 1.410 27 I CB -0.274 37.841 38.000 0.192 0.000 1.399 27 I HN 0.144 nan 8.210 nan 0.000 0.579 28 P HA -0.065 nan 4.420 nan 0.000 0.260 28 P C -0.916 176.420 177.300 0.060 0.000 1.185 28 P CA 0.418 63.559 63.100 0.068 0.000 0.763 28 P CB 0.470 32.201 31.700 0.052 0.000 0.776 29 Q N -0.126 119.708 119.800 0.056 0.000 2.454 29 Q HA -0.231 4.110 4.340 0.001 0.000 0.341 29 Q C 0.064 176.092 176.000 0.047 0.000 1.437 29 Q CA 0.587 56.417 55.803 0.045 0.000 0.935 29 Q CB -1.648 27.109 28.738 0.031 0.000 1.164 29 Q HN 0.669 nan 8.270 nan 0.000 0.373 30 Q N -0.794 119.046 119.800 0.067 0.000 2.259 30 Q HA 0.613 4.954 4.340 0.001 0.000 0.249 30 Q C 0.092 176.116 176.000 0.040 0.000 0.914 30 Q CA -0.193 55.647 55.803 0.062 0.000 0.904 30 Q CB 1.291 30.098 28.738 0.116 0.000 1.213 30 Q HN 0.320 nan 8.270 nan 0.000 0.428 31 S N 1.210 116.919 115.700 0.014 0.000 2.634 31 S HA 0.033 4.504 4.470 0.001 0.000 0.261 31 S C 0.614 175.220 174.600 0.009 0.000 1.271 31 S CA -0.100 58.103 58.200 0.006 0.000 0.985 31 S CB 0.705 63.899 63.200 -0.010 0.000 0.968 31 S HN 0.855 nan 8.310 nan 0.000 0.568 32 E N 0.267 120.472 120.200 0.008 0.000 2.371 32 E HA -0.046 4.305 4.350 0.001 0.000 0.194 32 E C 1.598 178.197 176.600 -0.002 0.000 1.012 32 E CA 0.761 57.169 56.400 0.013 0.000 0.860 32 E CB -0.351 29.358 29.700 0.016 0.000 0.811 32 E HN 0.707 nan 8.360 nan 0.000 0.502 33 S N 0.471 116.161 115.700 -0.016 0.000 2.515 33 S HA -0.033 4.438 4.470 0.001 0.000 0.231 33 S C 0.956 175.523 174.600 -0.055 0.000 0.987 33 S CA 0.118 58.301 58.200 -0.028 0.000 0.936 33 S CB -0.398 62.784 63.200 -0.030 0.000 0.766 33 S HN 0.070 nan 8.310 nan 0.000 0.528 34 T N 3.178 117.689 114.554 -0.071 0.000 2.869 34 T HA 0.528 4.878 4.350 0.001 0.000 0.295 34 T C 0.281 174.858 174.700 -0.204 0.000 0.987 34 T CA -0.337 61.673 62.100 -0.150 0.000 1.109 34 T CB 0.509 69.279 68.868 -0.163 0.000 0.932 34 T HN 0.687 nan 8.240 nan 0.000 0.518 35 c N 2.082 120.495 118.600 -0.311 0.000 3.080 35 c HA 0.802 5.373 4.570 0.001 0.000 0.307 35 c C -1.324 172.429 174.090 -0.563 0.000 1.311 35 c CA -1.543 54.602 56.329 -0.307 0.000 1.533 35 c CB 0.161 42.626 42.510 -0.075 0.000 1.970 35 c HN 0.763 nan 8.230 nan 0.000 0.467 36 Y N 0.212 120.530 120.300 0.031 0.000 2.361 36 Y HA 0.611 5.161 4.550 0.001 0.000 0.332 36 Y C 0.463 176.249 175.900 -0.191 0.000 1.101 36 Y CA -0.229 57.799 58.100 -0.121 0.000 1.137 36 Y CB 0.956 39.321 38.460 -0.158 0.000 1.207 36 Y HN 0.809 nan 8.280 nan 0.000 0.463 37 E N 2.259 122.374 120.200 -0.142 0.000 2.151 37 E HA 0.532 4.883 4.350 0.001 0.000 0.275 37 E C -1.678 174.880 176.600 -0.070 0.000 0.936 37 E CA -0.655 55.683 56.400 -0.103 0.000 0.777 37 E CB 1.120 30.771 29.700 -0.081 0.000 1.108 37 E HN 0.475 nan 8.360 nan 0.000 0.401 38 V N 3.392 123.196 119.914 -0.184 0.000 2.394 38 V HA 0.603 4.724 4.120 0.001 0.000 0.282 38 V C 0.238 176.254 176.094 -0.130 0.000 1.031 38 V CA -0.498 61.653 62.300 -0.248 0.000 0.881 38 V CB 0.873 32.405 31.823 -0.485 0.000 0.982 38 V HN 0.777 nan 8.190 nan 0.000 0.451 39 A N 4.929 127.679 122.820 -0.116 0.000 2.322 39 A HA 1.003 5.324 4.320 0.001 0.000 0.327 39 A C -1.173 176.476 177.584 0.109 0.000 1.134 39 A CA -0.685 51.291 52.037 -0.101 0.000 0.831 39 A CB 1.672 20.351 19.000 -0.535 0.000 1.288 39 A HN 0.828 nan 8.150 nan 0.000 0.472 40 L N 0.927 122.278 121.223 0.213 0.000 2.464 40 L HA 0.645 4.985 4.340 0.001 0.000 0.266 40 L C -1.732 175.102 176.870 -0.059 0.000 0.965 40 L CA -0.414 54.522 54.840 0.160 0.000 0.833 40 L CB 1.947 44.062 42.059 0.094 0.000 1.296 40 L HN 0.689 nan 8.230 nan 0.000 0.405 41 L N 4.595 125.609 121.223 -0.348 0.000 2.365 41 L HA 0.634 4.975 4.340 0.001 0.000 0.273 41 L C -0.966 175.784 176.870 -0.200 0.000 1.000 41 L CA -0.624 53.796 54.840 -0.699 0.000 0.819 41 L CB 1.799 42.765 42.059 -1.821 0.000 1.284 41 L HN 0.918 nan 8.230 nan 0.000 0.418 42 R N 4.042 124.436 120.500 -0.177 0.000 2.229 42 R HA 0.255 4.596 4.340 0.001 0.000 0.332 42 R C -1.278 174.879 176.300 -0.239 0.000 0.989 42 R CA -0.488 55.501 56.100 -0.186 0.000 0.842 42 R CB 0.535 30.756 30.300 -0.131 0.000 1.119 42 R HN 0.571 nan 8.270 nan 0.000 0.456 43 Y N 4.167 124.247 120.300 -0.366 0.000 2.881 43 Y HA 0.099 4.649 4.550 0.000 0.000 0.335 43 Y C 1.370 177.132 175.900 -0.229 0.000 1.263 43 Y CA 2.239 60.177 58.100 -0.271 0.000 1.572 43 Y CB 0.620 38.929 38.460 -0.251 0.000 1.237 43 Y HN 0.964 nan 8.280 nan 0.000 0.568 44 G N 4.647 113.007 108.800 -0.734 0.000 2.195 44 G HA2 -0.181 3.780 3.960 0.001 0.000 0.224 44 G HA3 -0.181 3.780 3.960 0.001 0.000 0.224 44 G C -0.531 174.176 174.900 -0.320 0.000 0.990 44 G CA -0.066 44.726 45.100 -0.513 0.000 0.639 44 G HN 0.521 nan 8.290 nan 0.000 0.514 45 I N 1.337 121.731 120.570 -0.295 0.000 2.500 45 I HA 0.345 4.515 4.170 0.001 0.000 0.286 45 I C -0.750 175.228 176.117 -0.232 0.000 1.063 45 I CA -1.184 59.988 61.300 -0.213 0.000 1.062 45 I CB 1.560 39.459 38.000 -0.169 0.000 1.223 45 I HN 0.039 nan 8.210 nan 0.000 0.435 46 E N 3.834 123.926 120.200 -0.181 0.000 1.852 46 E HA 0.276 4.627 4.350 0.001 0.000 0.276 46 E C 0.019 176.545 176.600 -0.124 0.000 1.163 46 E CA -0.044 56.264 56.400 -0.155 0.000 1.117 46 E CB 0.208 29.858 29.700 -0.082 0.000 1.124 46 E HN 0.430 nan 8.360 nan 0.000 0.458 47 S N 2.281 117.854 115.700 -0.211 0.000 2.653 47 S HA 0.316 4.787 4.470 0.001 0.000 0.268 47 S C -1.606 172.879 174.600 -0.192 0.000 1.153 47 S CA -0.858 57.270 58.200 -0.121 0.000 1.036 47 S CB 0.101 63.252 63.200 -0.081 0.000 1.103 47 S HN 0.412 nan 8.310 nan 0.000 0.466 48 W N 3.675 124.920 121.300 -0.090 0.000 2.315 48 W HA 0.535 5.197 4.660 0.002 0.000 0.316 48 W C 0.589 177.040 176.519 -0.114 0.000 1.211 48 W CA -0.082 57.181 57.345 -0.137 0.000 1.201 48 W CB 0.918 30.226 29.460 -0.253 0.000 1.184 48 W HN 0.776 nan 8.180 nan 0.000 0.544 49 N N 1.024 119.803 118.700 0.132 0.000 2.319 49 N HA 0.453 5.194 4.740 0.001 0.000 0.305 49 N C -1.178 174.365 175.510 0.055 0.000 1.103 49 N CA -0.468 52.625 53.050 0.071 0.000 0.815 49 N CB 1.235 39.747 38.487 0.042 0.000 1.288 49 N HN 0.180 nan 8.380 nan 0.000 0.493 50 S N 2.880 118.600 115.700 0.034 0.000 2.438 50 S HA 0.344 4.815 4.470 0.001 0.000 0.293 50 S C 1.150 175.746 174.600 -0.007 0.000 1.141 50 S CA -0.726 57.481 58.200 0.012 0.000 1.080 50 S CB 0.499 63.721 63.200 0.037 0.000 0.978 50 S HN 0.465 nan 8.310 nan 0.000 0.479 51 I N 1.699 122.236 120.570 -0.055 0.000 2.494 51 I HA 0.129 4.299 4.170 0.001 0.000 0.250 51 I C 1.165 177.207 176.117 -0.126 0.000 1.112 51 I CA 0.795 62.054 61.300 -0.068 0.000 1.438 51 I CB -0.723 37.218 38.000 -0.099 0.000 1.111 51 I HN 0.466 nan 8.210 nan 0.000 0.431 52 S N 0.352 115.902 115.700 -0.250 0.000 2.672 52 S HA 0.273 4.744 4.470 0.001 0.000 0.291 52 S C 0.457 174.986 174.600 -0.118 0.000 1.145 52 S CA -0.542 57.531 58.200 -0.211 0.000 1.013 52 S CB 1.642 64.578 63.200 -0.440 0.000 1.017 52 S HN 0.243 nan 8.310 nan 0.000 0.487 53 Q N 2.274 122.047 119.800 -0.044 0.000 2.378 53 Q HA 0.135 4.476 4.340 0.001 0.000 0.205 53 Q C -0.009 175.971 176.000 -0.033 0.000 0.954 53 Q CA 0.577 56.366 55.803 -0.022 0.000 0.901 53 Q CB 0.245 28.981 28.738 -0.003 0.000 0.981 53 Q HN 0.688 nan 8.270 nan 0.000 0.483 54 c N -0.441 118.146 118.600 -0.021 0.000 3.018 54 c HA 0.490 5.061 4.570 0.001 0.000 0.413 54 c C -1.344 172.778 174.090 0.055 0.000 1.015 54 c CA -0.688 55.638 56.329 -0.005 0.000 1.233 54 c CB 1.202 43.707 42.510 -0.007 0.000 1.630 54 c HN 0.147 nan 8.230 nan 0.000 0.532 55 S N 4.318 120.086 115.700 0.113 0.000 2.647 55 S HA 0.497 4.968 4.470 0.001 0.000 0.300 55 S C -0.509 174.264 174.600 0.288 0.000 1.129 55 S CA -0.233 58.105 58.200 0.228 0.000 1.029 55 S CB 1.283 64.686 63.200 0.339 0.000 1.007 55 S HN 0.836 nan 8.310 nan 0.000 0.484 56 Q N 3.412 123.338 119.800 0.210 0.000 3.247 56 Q HA 0.262 4.602 4.340 0.001 0.000 0.326 56 Q C 0.227 176.345 176.000 0.198 0.000 1.402 56 Q CA -0.205 55.716 55.803 0.196 0.000 0.994 56 Q CB 0.122 28.925 28.738 0.110 0.000 1.647 56 Q HN 0.811 nan 8.270 nan 0.000 0.523 57 T N -3.931 110.792 114.554 0.282 0.000 2.671 57 T HA 0.482 4.833 4.350 0.001 0.000 0.300 57 T C 0.013 174.620 174.700 -0.156 0.000 1.238 57 T CA -0.806 61.337 62.100 0.071 0.000 1.020 57 T CB 0.636 69.515 68.868 0.017 0.000 1.503 57 T HN 0.233 nan 8.240 nan 0.000 0.497 58 L N 1.025 121.833 121.223 -0.691 0.000 3.069 58 L HA 0.465 4.806 4.340 0.001 0.000 0.271 58 L C 0.334 175.998 176.870 -2.010 0.000 1.201 58 L CA -0.370 53.511 54.840 -1.597 0.000 1.015 58 L CB 0.487 42.044 42.059 -0.836 0.000 1.371 58 L HN 0.934 nan 8.230 nan 0.000 0.574 59 S N -1.485 113.359 115.700 -1.426 0.000 2.550 59 S HA 0.635 5.106 4.470 0.001 0.000 0.270 59 S C -1.514 172.975 174.600 -0.185 0.000 1.145 59 S CA -0.638 57.008 58.200 -0.924 0.000 0.852 59 S CB 2.563 65.301 63.200 -0.770 0.000 1.119 59 S HN 0.088 nan 8.310 nan 0.000 0.465 60 Y N 1.139 121.361 120.300 -0.130 0.000 2.358 60 Y HA 0.364 4.915 4.550 0.001 0.000 0.324 60 Y C -1.287 174.601 175.900 -0.020 0.000 1.123 60 Y CA -0.520 57.600 58.100 0.033 0.000 1.067 60 Y CB 1.533 40.109 38.460 0.195 0.000 1.230 60 Y HN 0.910 nan 8.280 nan 0.000 0.429 61 D N 6.214 126.380 120.400 -0.390 0.000 2.346 61 D HA 0.076 4.716 4.640 0.001 0.000 0.267 61 D C 0.333 176.573 176.300 -0.099 0.000 1.320 61 D CA 0.578 54.458 54.000 -0.200 0.000 0.951 61 D CB 0.592 41.264 40.800 -0.213 0.000 1.079 61 D HN 0.788 nan 8.370 nan 0.000 0.509 62 L N 3.288 124.591 121.223 0.133 0.000 2.627 62 L HA 0.006 4.347 4.340 0.001 0.000 0.232 62 L C 2.014 178.971 176.870 0.146 0.000 1.150 62 L CA -0.113 54.863 54.840 0.227 0.000 0.917 62 L CB -0.181 42.067 42.059 0.315 0.000 1.104 62 L HN 0.327 nan 8.230 nan 0.000 0.445 63 T N 0.786 115.369 114.554 0.049 0.000 2.555 63 T HA -0.318 4.032 4.350 0.001 0.000 0.264 63 T C 2.143 176.821 174.700 -0.037 0.000 1.083 63 T CA 1.874 63.922 62.100 -0.088 0.000 1.179 63 T CB -0.228 68.534 68.868 -0.176 0.000 0.863 63 T HN 0.517 nan 8.240 nan 0.000 0.412 64 A N 1.074 123.873 122.820 -0.034 0.000 1.985 64 A HA -0.152 4.168 4.320 0.001 0.000 0.223 64 A C 2.307 179.901 177.584 0.017 0.000 1.189 64 A CA 2.273 54.301 52.037 -0.016 0.000 0.658 64 A CB -1.113 17.882 19.000 -0.009 0.000 0.820 64 A HN 0.684 nan 8.150 nan 0.000 0.464 65 V N -3.176 116.758 119.914 0.034 0.000 3.421 65 V HA 0.317 4.438 4.120 0.001 0.000 0.316 65 V C 0.684 176.750 176.094 -0.048 0.000 1.347 65 V CA 0.987 63.301 62.300 0.023 0.000 1.183 65 V CB -0.954 30.895 31.823 0.043 0.000 1.092 65 V HN 0.733 nan 8.190 nan 0.000 0.433 66 T N -3.357 111.184 114.554 -0.022 0.000 3.948 66 T HA 0.391 4.742 4.350 0.001 0.000 0.303 66 T C 0.633 175.449 174.700 0.194 0.000 0.942 66 T CA -0.183 61.866 62.100 -0.085 0.000 1.028 66 T CB -0.468 68.201 68.868 -0.333 0.000 1.154 66 T HN 0.253 nan 8.240 nan 0.000 0.471 67 L N 1.323 122.663 121.223 0.194 0.000 2.362 67 L HA 0.136 4.477 4.340 0.001 0.000 0.219 67 L C 1.372 178.479 176.870 0.395 0.000 1.134 67 L CA 0.972 56.001 54.840 0.314 0.000 0.807 67 L CB -0.363 41.761 42.059 0.107 0.000 0.927 67 L HN 0.429 nan 8.230 nan 0.000 0.447 68 D N -0.750 119.818 120.400 0.281 0.000 2.895 68 D HA 0.022 4.662 4.640 0.001 0.000 0.258 68 D C 1.384 177.785 176.300 0.169 0.000 1.311 68 D CA -0.297 53.857 54.000 0.257 0.000 0.843 68 D CB 0.311 41.224 40.800 0.189 0.000 1.055 68 D HN 0.077 nan 8.370 nan 0.000 0.486 69 L N -0.228 121.021 121.223 0.042 0.000 2.068 69 L HA 0.057 4.397 4.340 0.001 0.000 0.204 69 L C 1.174 177.736 176.870 -0.514 0.000 1.076 69 L CA 1.417 56.091 54.840 -0.277 0.000 0.753 69 L CB -0.551 41.097 42.059 -0.685 0.000 0.910 69 L HN 0.038 nan 8.230 nan 0.000 0.439 70 Y N -1.145 118.998 120.300 -0.262 0.000 2.584 70 Y HA 0.038 4.588 4.550 0.000 0.000 0.317 70 Y C 0.972 176.534 175.900 -0.563 0.000 1.208 70 Y CA 0.325 58.156 58.100 -0.450 0.000 1.299 70 Y CB -0.432 37.698 38.460 -0.549 0.000 1.047 70 Y HN 0.281 nan 8.280 nan 0.000 0.506 71 H N -1.482 117.564 119.070 -0.041 0.000 2.904 71 H HA 0.309 4.865 4.556 0.000 0.000 0.242 71 H C 0.192 175.470 175.328 -0.084 0.000 1.193 71 H CA 0.115 56.138 56.048 -0.041 0.000 0.946 71 H CB 0.390 30.156 29.762 0.007 0.000 2.135 71 H HN 0.271 nan 8.280 nan 0.000 0.652 72 S N -0.677 114.979 115.700 -0.073 0.000 2.851 72 S HA 0.336 4.807 4.470 0.001 0.000 0.313 72 S C 0.346 174.827 174.600 -0.199 0.000 1.163 72 S CA -0.797 57.315 58.200 -0.148 0.000 0.850 72 S CB 1.988 65.038 63.200 -0.249 0.000 1.245 72 S HN 0.051 nan 8.310 nan 0.000 0.558 73 N N 0.439 119.006 118.700 -0.222 0.000 2.204 73 N HA 0.377 5.118 4.740 0.001 0.000 0.219 73 N C 0.619 175.942 175.510 -0.311 0.000 1.151 73 N CA 0.862 53.794 53.050 -0.196 0.000 0.867 73 N CB 0.594 39.063 38.487 -0.029 0.000 1.043 73 N HN 1.115 nan 8.380 nan 0.000 0.516 74 G N 0.337 108.869 108.800 -0.446 0.000 2.712 74 G HA2 -0.217 3.743 3.960 0.001 0.000 0.683 74 G HA3 -0.217 3.743 3.960 0.001 0.000 0.683 74 G C -1.337 173.212 174.900 -0.585 0.000 1.320 74 G CA -0.756 44.045 45.100 -0.498 0.000 0.847 74 G HN 0.135 nan 8.290 nan 0.000 0.553 75 Y N -0.468 119.743 120.300 -0.150 0.000 2.805 75 Y HA 0.940 5.491 4.550 0.002 0.000 0.321 75 Y C 0.907 176.839 175.900 0.053 0.000 1.203 75 Y CA -1.031 57.051 58.100 -0.030 0.000 1.165 75 Y CB 1.298 39.774 38.460 0.027 0.000 1.371 75 Y HN 0.611 nan 8.280 nan 0.000 0.564 76 R N 0.383 121.058 120.500 0.292 0.000 2.548 76 R HA 0.784 5.124 4.340 0.001 0.000 0.280 76 R C -1.545 174.991 176.300 0.394 0.000 1.061 76 R CA -0.930 55.352 56.100 0.303 0.000 0.915 76 R CB 1.962 32.347 30.300 0.143 0.000 1.210 76 R HN 0.834 nan 8.270 nan 0.000 0.442 77 A N 2.795 125.927 122.820 0.521 0.000 2.386 77 A HA 0.918 5.238 4.320 0.001 0.000 0.308 77 A C -0.714 177.038 177.584 0.280 0.000 1.128 77 A CA -0.790 51.493 52.037 0.409 0.000 0.789 77 A CB 1.764 20.863 19.000 0.166 0.000 1.325 77 A HN 0.780 nan 8.150 nan 0.000 0.437 78 R N -0.648 119.898 120.500 0.077 0.000 2.710 78 R HA 0.806 5.146 4.340 0.001 0.000 0.270 78 R C -2.110 174.181 176.300 -0.015 0.000 1.021 78 R CA -0.742 55.313 56.100 -0.075 0.000 0.889 78 R CB 1.609 31.628 30.300 -0.469 0.000 1.243 78 R HN 0.508 nan 8.270 nan 0.000 0.464 79 V N 1.196 121.173 119.914 0.105 0.000 2.888 79 V HA 0.632 4.752 4.120 0.001 0.000 0.309 79 V C -0.843 175.249 176.094 -0.004 0.000 1.114 79 V CA -0.925 61.362 62.300 -0.021 0.000 0.940 79 V CB 2.051 33.502 31.823 -0.619 0.000 1.021 79 V HN 0.939 nan 8.190 nan 0.000 0.426 80 R N 2.784 123.129 120.500 -0.258 0.000 2.771 80 R HA 0.935 5.276 4.340 0.001 0.000 0.274 80 R C -0.685 175.437 176.300 -0.296 0.000 0.987 80 R CA -0.619 55.206 56.100 -0.459 0.000 0.908 80 R CB 2.224 31.803 30.300 -1.200 0.000 1.213 80 R HN 0.827 nan 8.270 nan 0.000 0.468 81 A N 1.823 124.522 122.820 -0.201 0.000 2.316 81 A HA 0.559 4.879 4.320 0.001 0.000 0.284 81 A C 0.006 177.422 177.584 -0.280 0.000 1.115 81 A CA -0.538 51.316 52.037 -0.305 0.000 0.812 81 A CB 0.949 19.831 19.000 -0.196 0.000 1.064 81 A HN 0.788 nan 8.150 nan 0.000 0.489 82 V N -0.163 119.563 119.914 -0.314 0.000 2.577 82 V HA 0.774 4.894 4.120 0.001 0.000 0.303 82 V C -1.344 174.644 176.094 -0.178 0.000 1.042 82 V CA -0.708 61.480 62.300 -0.187 0.000 0.872 82 V CB 1.837 33.571 31.823 -0.149 0.000 0.998 82 V HN 0.790 nan 8.190 nan 0.000 0.423 83 D N 2.757 123.077 120.400 -0.133 0.000 2.616 83 D HA 0.610 5.251 4.640 0.001 0.000 0.238 83 D C 0.581 176.825 176.300 -0.094 0.000 1.354 83 D CA 1.260 55.193 54.000 -0.111 0.000 0.970 83 D CB 1.652 42.388 40.800 -0.107 0.000 1.369 83 D HN 1.367 nan 8.370 nan 0.000 0.585 84 G N 3.286 112.040 108.800 -0.076 0.000 2.557 84 G HA2 -0.304 3.656 3.960 0.001 0.000 0.292 84 G HA3 -0.304 3.656 3.960 0.001 0.000 0.292 84 G C 0.867 175.723 174.900 -0.074 0.000 1.162 84 G CA 0.859 45.918 45.100 -0.067 0.000 0.964 84 G HN 1.185 nan 8.290 nan 0.000 0.541 85 S N 0.680 116.324 115.700 -0.094 0.000 2.559 85 S HA 0.353 4.824 4.470 0.001 0.000 0.226 85 S C 0.881 175.354 174.600 -0.213 0.000 1.000 85 S CA 0.814 58.946 58.200 -0.112 0.000 0.948 85 S CB 0.149 63.293 63.200 -0.094 0.000 0.870 85 S HN 1.135 nan 8.310 nan 0.000 0.497 86 R N 0.977 121.343 120.500 -0.224 0.000 2.540 86 R HA 0.707 5.047 4.340 0.001 0.000 0.287 86 R C -0.721 175.392 176.300 -0.310 0.000 0.980 86 R CA -0.619 55.277 56.100 -0.340 0.000 0.966 86 R CB 0.434 30.604 30.300 -0.217 0.000 1.106 86 R HN 0.508 nan 8.270 nan 0.000 0.480 87 H N -1.127 117.844 119.070 -0.166 0.000 2.960 87 H HA 0.515 5.071 4.556 0.001 0.000 0.338 87 H C -0.966 174.220 175.328 -0.237 0.000 1.261 87 H CA -1.005 54.903 56.048 -0.232 0.000 1.136 87 H CB 0.791 30.370 29.762 -0.305 0.000 1.875 87 H HN 0.797 nan 8.280 nan 0.000 0.550 88 S N -0.162 115.486 115.700 -0.087 0.000 2.758 88 S HA 0.356 4.827 4.470 0.001 0.000 0.292 88 S C -0.199 174.259 174.600 -0.238 0.000 1.131 88 S CA -1.147 56.975 58.200 -0.129 0.000 0.997 88 S CB 1.138 64.268 63.200 -0.116 0.000 1.111 88 S HN 0.660 nan 8.310 nan 0.000 0.552 89 Q N -0.469 119.238 119.800 -0.155 0.000 2.535 89 Q HA 0.174 4.515 4.340 0.001 0.000 0.228 89 Q C -0.911 174.963 176.000 -0.209 0.000 1.062 89 Q CA 0.258 55.972 55.803 -0.147 0.000 0.967 89 Q CB 0.256 28.973 28.738 -0.035 0.000 1.273 89 Q HN 0.765 nan 8.270 nan 0.000 0.554 90 W N 0.180 121.393 121.300 -0.145 0.000 2.251 90 W HA 0.191 4.852 4.660 0.002 0.000 0.329 90 W C 0.233 176.670 176.519 -0.136 0.000 1.234 90 W CA -0.134 57.093 57.345 -0.197 0.000 1.228 90 W CB 0.990 30.252 29.460 -0.330 0.000 1.135 90 W HN 0.199 nan 8.180 nan 0.000 0.576 91 T N 3.349 117.996 114.554 0.156 0.000 2.772 91 T HA 0.371 4.722 4.350 0.001 0.000 0.288 91 T C -0.442 174.314 174.700 0.093 0.000 0.994 91 T CA -0.626 61.535 62.100 0.100 0.000 0.951 91 T CB 0.249 69.164 68.868 0.078 0.000 0.933 91 T HN 0.316 nan 8.240 nan 0.000 0.447 92 V N 2.422 122.394 119.914 0.097 0.000 2.713 92 V HA 0.804 4.925 4.120 0.001 0.000 0.307 92 V C 0.617 176.812 176.094 0.169 0.000 1.052 92 V CA -0.975 61.399 62.300 0.123 0.000 0.967 92 V CB 1.162 33.074 31.823 0.149 0.000 1.019 92 V HN 0.907 nan 8.190 nan 0.000 0.459 93 T N 1.282 115.963 114.554 0.212 0.000 2.946 93 T HA 0.117 4.468 4.350 0.001 0.000 0.311 93 T C 0.811 175.650 174.700 0.231 0.000 1.063 93 T CA 0.973 63.221 62.100 0.248 0.000 1.139 93 T CB -0.330 68.745 68.868 0.345 0.000 0.994 93 T HN 0.834 nan 8.240 nan 0.000 0.547 94 N N 0.933 119.759 118.700 0.211 0.000 2.171 94 N HA 0.002 4.742 4.740 0.001 0.000 0.184 94 N C 1.050 176.650 175.510 0.150 0.000 1.021 94 N CA 1.134 54.282 53.050 0.162 0.000 0.854 94 N CB 0.041 38.610 38.487 0.136 0.000 0.994 94 N HN 0.905 nan 8.380 nan 0.000 0.426 95 T N -1.700 112.958 114.554 0.173 0.000 2.923 95 T HA 0.328 4.679 4.350 0.001 0.000 0.281 95 T C -0.115 174.683 174.700 0.163 0.000 0.995 95 T CA -0.925 61.257 62.100 0.138 0.000 0.985 95 T CB 2.076 71.024 68.868 0.133 0.000 1.114 95 T HN -0.054 nan 8.240 nan 0.000 0.548 96 R N 0.563 121.108 120.500 0.075 0.000 2.254 96 R HA 0.395 4.735 4.340 0.001 0.000 0.318 96 R C -0.977 175.362 176.300 0.065 0.000 1.031 96 R CA -0.793 55.326 56.100 0.032 0.000 0.905 96 R CB 0.237 30.435 30.300 -0.170 0.000 1.050 96 R HN 0.636 nan 8.270 nan 0.000 0.456 97 F N 5.181 125.071 119.950 -0.099 0.000 2.438 97 F HA 0.194 4.723 4.527 0.003 0.000 0.360 97 F C -0.232 175.401 175.800 -0.279 0.000 1.118 97 F CA -0.012 57.819 58.000 -0.282 0.000 1.164 97 F CB 0.330 38.806 39.000 -0.874 0.000 1.131 97 F HN 0.576 nan 8.300 nan 0.000 0.527 98 S N 4.144 119.477 115.700 -0.611 0.000 2.874 98 S HA 0.383 4.853 4.470 0.001 0.000 0.318 98 S C 0.442 174.606 174.600 -0.727 0.000 1.109 98 S CA -0.137 57.681 58.200 -0.637 0.000 0.878 98 S CB 0.992 63.979 63.200 -0.355 0.000 1.307 98 S HN 0.557 nan 8.310 nan 0.000 0.592 99 V N 1.250 120.866 119.914 -0.497 0.000 3.078 99 V HA -0.041 4.079 4.120 0.001 0.000 0.265 99 V C 1.119 177.160 176.094 -0.088 0.000 1.122 99 V CA 1.963 64.076 62.300 -0.313 0.000 1.141 99 V CB -1.160 30.571 31.823 -0.153 0.000 0.735 99 V HN 0.791 nan 8.190 nan 0.000 0.498 100 D N 0.325 120.660 120.400 -0.108 0.000 2.312 100 D HA -0.078 4.563 4.640 0.001 0.000 0.211 100 D C 1.613 177.934 176.300 0.034 0.000 0.964 100 D CA 0.914 54.904 54.000 -0.016 0.000 0.877 100 D CB 0.066 40.847 40.800 -0.031 0.000 0.924 100 D HN 0.647 nan 8.370 nan 0.000 0.515 101 E N -0.070 120.157 120.200 0.044 0.000 2.499 101 E HA 0.130 4.480 4.350 0.001 0.000 0.199 101 E C -0.385 176.380 176.600 0.275 0.000 1.016 101 E CA -0.130 56.388 56.400 0.196 0.000 0.933 101 E CB 1.392 31.301 29.700 0.349 0.000 1.050 101 E HN -0.067 nan 8.360 nan 0.000 0.462 102 V N 2.019 122.054 119.914 0.202 0.000 2.385 102 V HA 0.083 4.203 4.120 0.001 0.000 0.269 102 V C 0.424 176.647 176.094 0.216 0.000 1.043 102 V CA -0.228 62.237 62.300 0.275 0.000 0.906 102 V CB 1.333 33.359 31.823 0.338 0.000 0.995 102 V HN 0.112 nan 8.190 nan 0.000 0.467 103 T N 7.500 122.185 114.554 0.218 0.000 2.779 103 T HA 0.366 4.716 4.350 0.001 0.000 0.296 103 T C 0.213 174.996 174.700 0.139 0.000 0.938 103 T CA -0.091 62.095 62.100 0.143 0.000 1.119 103 T CB 0.086 69.037 68.868 0.139 0.000 0.891 103 T HN 0.337 nan 8.240 nan 0.000 0.526 104 L N 4.016 125.268 121.223 0.049 0.000 2.452 104 L HA 0.497 4.838 4.340 0.001 0.000 0.267 104 L C 1.082 177.977 176.870 0.042 0.000 1.188 104 L CA -0.293 54.569 54.840 0.037 0.000 0.821 104 L CB 0.328 42.331 42.059 -0.093 0.000 1.102 104 L HN 0.793 nan 8.230 nan 0.000 0.470 105 T N -1.166 113.428 114.554 0.067 0.000 2.769 105 T HA 0.580 4.930 4.350 0.001 0.000 0.306 105 T C -0.641 174.038 174.700 -0.035 0.000 1.400 105 T CA -0.858 61.256 62.100 0.024 0.000 1.007 105 T CB 1.478 70.391 68.868 0.074 0.000 1.392 105 T HN 0.467 nan 8.240 nan 0.000 0.500 106 V N -0.773 119.116 119.914 -0.043 0.000 2.881 106 V HA 0.914 5.035 4.120 0.001 0.000 0.316 106 V C 1.329 177.398 176.094 -0.042 0.000 1.070 106 V CA 0.041 62.284 62.300 -0.094 0.000 0.976 106 V CB 1.118 32.885 31.823 -0.094 0.000 1.038 106 V HN 1.229 nan 8.190 nan 0.000 0.446 107 G N 1.681 110.447 108.800 -0.057 0.000 2.394 107 G HA2 0.340 4.301 3.960 0.001 0.000 0.214 107 G HA3 0.340 4.301 3.960 0.001 0.000 0.214 107 G C 0.555 175.456 174.900 0.003 0.000 1.176 107 G CA 1.015 46.115 45.100 -0.001 0.000 0.786 107 G HN 1.768 nan 8.290 nan 0.000 0.533 108 S N -2.452 113.236 115.700 -0.019 0.000 2.645 108 S HA 0.415 4.886 4.470 0.001 0.000 0.268 108 S C -1.441 173.150 174.600 -0.015 0.000 1.110 108 S CA -0.227 57.971 58.200 -0.002 0.000 0.823 108 S CB 1.433 64.638 63.200 0.008 0.000 1.091 108 S HN 1.187 nan 8.310 nan 0.000 0.466 109 V N 0.450 120.371 119.914 0.011 0.000 2.501 109 V HA 0.619 4.740 4.120 0.001 0.000 0.277 109 V C -0.652 175.452 176.094 0.018 0.000 1.004 109 V CA -0.853 61.459 62.300 0.019 0.000 0.862 109 V CB 0.614 32.489 31.823 0.086 0.000 1.035 109 V HN 1.001 nan 8.190 nan 0.000 0.448 110 N N 5.041 123.729 118.700 -0.020 0.000 2.515 110 N HA 0.721 5.462 4.740 0.001 0.000 0.279 110 N C -0.759 174.717 175.510 -0.057 0.000 1.164 110 N CA -0.491 52.547 53.050 -0.020 0.000 0.982 110 N CB 2.679 41.152 38.487 -0.023 0.000 1.170 110 N HN 0.676 nan 8.380 nan 0.000 0.474 111 L N -0.313 120.888 121.223 -0.037 0.000 2.333 111 L HA 0.542 4.883 4.340 0.001 0.000 0.263 111 L C -0.040 176.799 176.870 -0.052 0.000 1.014 111 L CA -0.838 53.960 54.840 -0.071 0.000 0.820 111 L CB 1.908 43.957 42.059 -0.016 0.000 1.352 111 L HN 0.502 nan 8.230 nan 0.000 0.421 112 E N 1.741 121.889 120.200 -0.087 0.000 2.314 112 E HA 0.486 4.836 4.350 0.001 0.000 0.272 112 E C -1.312 175.293 176.600 0.008 0.000 0.884 112 E CA -0.704 55.691 56.400 -0.008 0.000 0.753 112 E CB 3.106 32.831 29.700 0.042 0.000 1.213 112 E HN 0.476 nan 8.360 nan 0.000 0.432 113 I N -0.014 120.622 120.570 0.110 0.000 2.304 113 I HA 0.416 4.587 4.170 0.001 0.000 0.291 113 I C 0.040 176.331 176.117 0.289 0.000 1.018 113 I CA -0.331 61.038 61.300 0.114 0.000 1.260 113 I CB 0.698 38.734 38.000 0.060 0.000 1.390 113 I HN 0.583 nan 8.210 nan 0.000 0.475 114 H N 4.168 123.272 119.070 0.057 0.000 4.983 114 H HA 0.374 4.931 4.556 0.001 0.000 0.113 114 H C 0.400 175.680 175.328 -0.080 0.000 1.343 114 H CA -0.645 55.444 56.048 0.068 0.000 0.892 114 H CB 0.475 30.424 29.762 0.311 0.000 1.645 114 H HN 0.603 nan 8.280 nan 0.000 0.259 115 N N -0.165 118.450 118.700 -0.141 0.000 2.123 115 N HA 0.048 4.789 4.740 0.001 0.000 0.202 115 N C 1.462 176.675 175.510 -0.496 0.000 1.383 115 N CA 0.251 53.070 53.050 -0.385 0.000 0.990 115 N CB -0.755 37.427 38.487 -0.508 0.000 1.258 115 N HN 0.371 nan 8.380 nan 0.000 0.335 116 G N 0.365 108.758 108.800 -0.678 0.000 3.135 116 G HA2 0.225 4.186 3.960 0.001 0.000 0.208 116 G HA3 0.225 4.186 3.960 0.001 0.000 0.208 116 G C -0.540 174.171 174.900 -0.315 0.000 1.212 116 G CA 0.668 45.519 45.100 -0.416 0.000 0.928 116 G HN 0.349 nan 8.290 nan 0.000 0.500 117 F N -2.669 117.240 119.950 -0.067 0.000 2.773 117 F HA 0.688 5.216 4.527 0.002 0.000 0.314 117 F C -1.271 174.420 175.800 -0.182 0.000 1.160 117 F CA -3.206 54.720 58.000 -0.122 0.000 0.920 117 F CB 0.875 39.821 39.000 -0.089 0.000 1.323 117 F HN -0.177 nan 8.300 nan 0.000 0.457 118 I N 2.543 123.168 120.570 0.092 0.000 2.608 118 I HA 0.619 4.790 4.170 0.001 0.000 0.295 118 I C -1.122 174.866 176.117 -0.215 0.000 1.049 118 I CA -1.162 60.078 61.300 -0.102 0.000 1.063 118 I CB 2.246 40.132 38.000 -0.190 0.000 1.248 118 I HN 0.793 nan 8.210 nan 0.000 0.424 119 L N 2.919 123.906 121.223 -0.393 0.000 2.365 119 L HA 1.016 5.356 4.340 0.001 0.000 0.273 119 L C -0.595 175.911 176.870 -0.607 0.000 1.000 119 L CA -0.406 54.112 54.840 -0.538 0.000 0.819 119 L CB 1.948 43.635 42.059 -0.619 0.000 1.284 119 L HN 0.612 nan 8.230 nan 0.000 0.418 120 G N 2.391 110.528 108.800 -1.104 0.000 2.482 120 G HA2 0.598 4.559 3.960 0.001 0.000 0.317 120 G HA3 0.598 4.559 3.960 0.001 0.000 0.317 120 G C -1.489 172.844 174.900 -0.945 0.000 1.241 120 G CA -0.836 43.604 45.100 -1.099 0.000 0.967 120 G HN 0.813 nan 8.290 nan 0.000 0.482 121 K N 1.263 121.395 120.400 -0.446 0.000 2.292 121 K HA 0.545 4.866 4.320 0.001 0.000 0.257 121 K C -0.905 175.598 176.600 -0.163 0.000 0.940 121 K CA -0.863 55.263 56.287 -0.267 0.000 0.811 121 K CB 2.572 34.962 32.500 -0.182 0.000 1.120 121 K HN 0.331 nan 8.250 nan 0.000 0.428 122 I N 3.573 124.049 120.570 -0.157 0.000 2.282 122 I HA 0.035 4.206 4.170 0.001 0.000 0.290 122 I C 0.094 176.095 176.117 -0.193 0.000 1.090 122 I CA -0.623 60.556 61.300 -0.202 0.000 1.231 122 I CB 0.942 38.655 38.000 -0.478 0.000 1.434 122 I HN 0.409 nan 8.210 nan 0.000 0.487 123 Q N 6.232 125.956 119.800 -0.126 0.000 2.281 123 Q HA 0.319 4.660 4.340 0.001 0.000 0.267 123 Q C -0.274 175.654 176.000 -0.119 0.000 1.053 123 Q CA -0.057 55.690 55.803 -0.094 0.000 0.905 123 Q CB 1.353 30.061 28.738 -0.050 0.000 1.195 123 Q HN 0.577 nan 8.270 nan 0.000 0.398 124 L N 5.680 126.818 121.223 -0.141 0.000 2.453 124 L HA 0.258 4.599 4.340 0.001 0.000 0.261 124 L C -1.756 175.063 176.870 -0.085 0.000 1.179 124 L CA -1.675 53.034 54.840 -0.218 0.000 0.813 124 L CB 0.196 42.077 42.059 -0.296 0.000 1.110 124 L HN 0.388 nan 8.230 nan 0.000 0.466 125 P HA 0.088 nan 4.420 nan 0.000 0.271 125 P C -1.127 176.343 177.300 0.283 0.000 1.226 125 P CA -0.159 63.029 63.100 0.147 0.000 0.765 125 P CB 0.437 32.280 31.700 0.238 0.000 0.835 126 R N 3.743 124.395 120.500 0.254 0.000 2.748 126 R HA 0.307 4.648 4.340 0.001 0.000 0.283 126 R C -1.889 174.539 176.300 0.214 0.000 1.507 126 R CA -1.494 54.756 56.100 0.251 0.000 1.666 126 R CB 0.371 30.760 30.300 0.148 0.000 1.237 126 R HN 0.464 nan 8.270 nan 0.000 0.633 127 P HA 0.013 nan 4.420 nan 0.000 0.266 127 P C -0.117 177.180 177.300 -0.005 0.000 1.195 127 P CA -0.063 63.130 63.100 0.155 0.000 0.768 127 P CB 1.212 32.990 31.700 0.131 0.000 0.838 128 K N 1.684 122.075 120.400 -0.015 0.000 2.044 128 K HA -0.129 4.191 4.320 0.001 0.000 0.210 128 K C 2.061 178.569 176.600 -0.152 0.000 1.049 128 K CA 1.480 57.732 56.287 -0.059 0.000 0.927 128 K CB -0.275 32.206 32.500 -0.031 0.000 0.713 128 K HN 0.428 nan 8.250 nan 0.000 0.443 129 M N 0.641 120.113 119.600 -0.213 0.000 2.530 129 M HA -0.047 4.433 4.480 0.001 0.000 0.261 129 M C 0.596 176.552 176.300 -0.573 0.000 1.067 129 M CA 0.575 55.687 55.300 -0.313 0.000 1.071 129 M CB -0.819 31.598 32.600 -0.305 0.000 1.405 129 M HN 0.023 nan 8.290 nan 0.000 0.478 130 A N 3.292 125.715 122.820 -0.663 0.000 2.395 130 A HA 0.349 4.670 4.320 0.001 0.000 0.286 130 A C -1.952 175.324 177.584 -0.512 0.000 1.193 130 A CA -1.232 50.179 52.037 -1.043 0.000 0.852 130 A CB -0.638 17.983 19.000 -0.631 0.000 1.118 130 A HN 0.143 nan 8.150 nan 0.000 0.524 131 P HA 0.085 nan 4.420 nan 0.000 0.263 131 P C 1.056 178.302 177.300 -0.091 0.000 1.195 131 P CA 0.619 63.606 63.100 -0.190 0.000 0.762 131 P CB 0.962 32.590 31.700 -0.119 0.000 0.799 132 A N 4.654 127.443 122.820 -0.051 0.000 2.001 132 A HA -0.325 3.996 4.320 0.001 0.000 0.224 132 A C 2.076 179.682 177.584 0.035 0.000 1.203 132 A CA 2.321 54.357 52.037 -0.001 0.000 0.667 132 A CB -1.277 17.722 19.000 -0.002 0.000 0.823 132 A HN 0.652 nan 8.150 nan 0.000 0.473 133 Q N -0.422 119.400 119.800 0.035 0.000 2.291 133 Q HA -0.072 4.268 4.340 0.001 0.000 0.206 133 Q C -0.185 175.888 176.000 0.122 0.000 0.976 133 Q CA 1.099 56.939 55.803 0.061 0.000 0.875 133 Q CB -0.060 28.703 28.738 0.042 0.000 0.927 133 Q HN 0.534 nan 8.270 nan 0.000 0.450 134 D N 0.988 121.479 120.400 0.153 0.000 2.638 134 D HA 0.095 4.735 4.640 0.001 0.000 0.245 134 D C -0.584 175.913 176.300 0.329 0.000 1.176 134 D CA 0.148 54.299 54.000 0.252 0.000 0.996 134 D CB 0.542 41.557 40.800 0.359 0.000 1.012 134 D HN -0.017 nan 8.370 nan 0.000 0.515 135 T N -0.420 114.290 114.554 0.260 0.000 2.847 135 T HA 0.062 4.413 4.350 0.001 0.000 0.279 135 T C 1.276 176.152 174.700 0.293 0.000 0.984 135 T CA -0.353 61.931 62.100 0.306 0.000 0.988 135 T CB 0.839 69.814 68.868 0.178 0.000 1.040 135 T HN 0.291 nan 8.240 nan 0.000 0.528 136 Y N 1.526 121.838 120.300 0.019 0.000 2.114 136 Y HA -0.136 4.415 4.550 0.001 0.000 0.284 136 Y C 2.241 178.088 175.900 -0.089 0.000 1.143 136 Y CA 2.144 60.046 58.100 -0.330 0.000 1.135 136 Y CB 0.009 38.209 38.460 -0.433 0.000 0.980 136 Y HN 0.768 nan 8.280 nan 0.000 0.499 137 E N -0.578 119.757 120.200 0.225 0.000 2.265 137 E HA -0.179 4.172 4.350 0.001 0.000 0.196 137 E C 2.301 178.905 176.600 0.005 0.000 0.996 137 E CA 1.159 57.641 56.400 0.136 0.000 0.832 137 E CB -0.380 29.385 29.700 0.108 0.000 0.756 137 E HN 0.340 nan 8.360 nan 0.000 0.491 138 S N -0.269 115.432 115.700 0.003 0.000 2.362 138 S HA -0.038 4.433 4.470 0.001 0.000 0.221 138 S C 1.748 176.262 174.600 -0.143 0.000 1.032 138 S CA 0.454 58.631 58.200 -0.037 0.000 0.973 138 S CB 0.010 63.234 63.200 0.042 0.000 0.849 138 S HN 0.084 nan 8.310 nan 0.000 0.465 139 I N 0.761 121.186 120.570 -0.243 0.000 2.233 139 I HA 0.087 4.258 4.170 0.001 0.000 0.243 139 I C 0.425 176.120 176.117 -0.704 0.000 1.093 139 I CA 1.038 62.015 61.300 -0.538 0.000 1.380 139 I CB -1.250 36.281 38.000 -0.781 0.000 1.067 139 I HN 0.278 nan 8.210 nan 0.000 0.413 140 F N 1.630 121.358 119.950 -0.370 0.000 2.611 140 F HA 0.159 4.687 4.527 0.001 0.000 0.321 140 F C 1.878 177.508 175.800 -0.282 0.000 1.208 140 F CA -0.426 57.370 58.000 -0.341 0.000 1.249 140 F CB -0.262 38.469 39.000 -0.448 0.000 1.514 140 F HN -0.045 nan 8.300 nan 0.000 0.561 141 S N -0.869 114.670 115.700 -0.268 0.000 2.389 141 S HA -0.202 4.269 4.470 0.001 0.000 0.231 141 S C 0.572 174.770 174.600 -0.670 0.000 1.052 141 S CA 1.370 59.275 58.200 -0.493 0.000 1.053 141 S CB -0.513 62.282 63.200 -0.674 0.000 0.886 141 S HN 0.459 nan 8.310 nan 0.000 0.456 142 H N -1.965 116.987 119.070 -0.197 0.000 2.931 142 H HA 0.435 4.991 4.556 0.001 0.000 0.331 142 H C 0.004 175.246 175.328 -0.144 0.000 1.273 142 H CA -1.178 54.725 56.048 -0.241 0.000 1.171 142 H CB 0.387 29.824 29.762 -0.542 0.000 1.898 142 H HN 0.091 nan 8.280 nan 0.000 0.562 143 F N -1.553 118.474 119.950 0.128 0.000 3.034 143 F HA -0.233 4.294 4.527 -0.001 0.000 0.286 143 F C 0.525 176.286 175.800 -0.065 0.000 0.804 143 F CA -0.038 57.970 58.000 0.014 0.000 1.161 143 F CB -2.275 36.734 39.000 0.016 0.000 1.317 143 F HN 0.330 nan 8.300 nan 0.000 0.453 144 R N 1.430 121.989 120.500 0.099 0.000 2.347 144 R HA 0.455 4.795 4.340 0.001 0.000 0.304 144 R C 0.507 176.638 176.300 -0.283 0.000 1.072 144 R CA 0.024 56.064 56.100 -0.099 0.000 0.980 144 R CB 1.026 31.334 30.300 0.013 0.000 0.986 144 R HN 0.408 nan 8.270 nan 0.000 0.448 145 E N 1.765 121.633 120.200 -0.552 0.000 2.393 145 E HA 0.461 4.812 4.350 0.001 0.000 0.265 145 E C -1.292 174.695 176.600 -1.022 0.000 0.941 145 E CA -0.895 55.174 56.400 -0.552 0.000 0.801 145 E CB 1.978 31.513 29.700 -0.276 0.000 1.313 145 E HN 0.352 nan 8.360 nan 0.000 0.435 146 Y N -0.264 119.972 120.300 -0.106 0.000 2.513 146 Y HA 0.260 4.810 4.550 0.001 0.000 0.340 146 Y C -0.464 175.337 175.900 -0.164 0.000 1.055 146 Y CA -1.067 56.939 58.100 -0.157 0.000 1.020 146 Y CB 1.874 40.252 38.460 -0.136 0.000 1.301 146 Y HN 0.230 nan 8.280 nan 0.000 0.453 147 E N 3.513 123.658 120.200 -0.091 0.000 2.156 147 E HA 0.462 4.813 4.350 0.001 0.000 0.279 147 E C -0.907 175.706 176.600 0.022 0.000 0.965 147 E CA -0.349 56.018 56.400 -0.055 0.000 0.789 147 E CB 1.965 31.573 29.700 -0.154 0.000 1.098 147 E HN 0.548 nan 8.360 nan 0.000 0.397 148 I N 1.838 122.450 120.570 0.068 0.000 2.362 148 I HA 0.372 4.543 4.170 0.001 0.000 0.289 148 I C -0.104 176.078 176.117 0.109 0.000 0.994 148 I CA -0.870 60.438 61.300 0.014 0.000 1.158 148 I CB 1.688 39.499 38.000 -0.315 0.000 1.315 148 I HN 0.356 nan 8.210 nan 0.000 0.451 149 A N 7.841 130.744 122.820 0.138 0.000 2.258 149 A HA 0.776 5.096 4.320 0.001 0.000 0.316 149 A C -0.689 176.909 177.584 0.023 0.000 1.279 149 A CA -0.356 51.622 52.037 -0.099 0.000 0.876 149 A CB 0.286 18.983 19.000 -0.505 0.000 1.170 149 A HN 0.583 nan 8.150 nan 0.000 0.520 150 I N 1.575 122.172 120.570 0.046 0.000 2.460 150 I HA 0.585 4.756 4.170 0.001 0.000 0.298 150 I C 0.447 176.590 176.117 0.043 0.000 0.989 150 I CA -0.227 61.133 61.300 0.100 0.000 1.173 150 I CB 1.817 39.886 38.000 0.114 0.000 1.338 150 I HN 0.723 nan 8.210 nan 0.000 0.456 151 R N 4.622 125.110 120.500 -0.020 0.000 2.514 151 R HA 0.462 4.803 4.340 0.001 0.000 0.296 151 R C -1.201 174.953 176.300 -0.244 0.000 1.012 151 R CA -0.791 55.135 56.100 -0.290 0.000 0.897 151 R CB 1.119 31.136 30.300 -0.472 0.000 1.184 151 R HN 0.507 nan 8.270 nan 0.000 0.440 152 K N 3.700 123.907 120.400 -0.320 0.000 2.349 152 K HA 0.024 4.345 4.320 0.001 0.000 0.289 152 K C 1.002 177.422 176.600 -0.300 0.000 1.064 152 K CA -0.284 55.754 56.287 -0.415 0.000 0.947 152 K CB 1.737 34.010 32.500 -0.378 0.000 1.007 152 K HN 0.415 nan 8.250 nan 0.000 0.478 153 V N 4.844 124.600 119.914 -0.264 0.000 2.223 153 V HA -0.092 4.028 4.120 0.001 0.000 0.244 153 V C -1.591 174.430 176.094 -0.121 0.000 1.045 153 V CA 1.081 63.294 62.300 -0.144 0.000 1.000 153 V CB -0.433 31.336 31.823 -0.089 0.000 0.635 153 V HN 0.733 nan 8.190 nan 0.000 0.445 154 P HA 0.496 nan 4.420 nan 0.000 0.275 154 P C -0.212 177.021 177.300 -0.111 0.000 1.276 154 P CA 1.119 64.163 63.100 -0.093 0.000 0.782 154 P CB 0.201 31.851 31.700 -0.084 0.000 0.851 155 G N 2.078 110.824 108.800 -0.089 0.000 2.323 155 G HA2 0.214 4.175 3.960 0.001 0.000 0.291 155 G HA3 0.214 4.175 3.960 0.001 0.000 0.291 155 G C -1.600 173.257 174.900 -0.071 0.000 1.278 155 G CA -0.663 44.379 45.100 -0.097 0.000 0.860 155 G HN 0.302 nan 8.290 nan 0.000 0.504 156 Q N -0.880 118.872 119.800 -0.080 0.000 2.162 156 Q HA 0.442 4.783 4.340 0.001 0.000 0.197 156 Q C -0.610 175.368 176.000 -0.037 0.000 1.013 156 Q CA -0.729 55.053 55.803 -0.035 0.000 1.040 156 Q CB 1.141 29.858 28.738 -0.034 0.000 1.114 156 Q HN 0.435 nan 8.270 nan 0.000 0.547 157 F N 2.011 121.852 119.950 -0.182 0.000 2.660 157 F HA 0.105 4.633 4.527 0.001 0.000 0.342 157 F C -0.026 175.548 175.800 -0.376 0.000 1.195 157 F CA -0.243 57.605 58.000 -0.255 0.000 1.300 157 F CB 0.011 38.962 39.000 -0.081 0.000 1.616 157 F HN 0.309 nan 8.300 nan 0.000 0.592 158 T N -1.572 112.607 114.554 -0.625 0.000 2.932 158 T HA 0.669 5.020 4.350 0.001 0.000 0.289 158 T C -0.825 173.235 174.700 -1.067 0.000 1.039 158 T CA -0.573 61.183 62.100 -0.574 0.000 1.024 158 T CB 1.976 70.701 68.868 -0.239 0.000 1.090 158 T HN 0.065 nan 8.240 nan 0.000 0.496 159 F N -0.337 119.456 119.950 -0.262 0.000 2.588 159 F HA 0.576 5.104 4.527 0.001 0.000 0.310 159 F C 0.347 175.924 175.800 -0.372 0.000 1.082 159 F CA -0.914 56.861 58.000 -0.376 0.000 0.929 159 F CB 2.566 41.220 39.000 -0.577 0.000 1.254 159 F HN 0.565 nan 8.300 nan 0.000 0.455 160 T N 0.835 115.297 114.554 -0.155 0.000 2.795 160 T HA 0.424 4.775 4.350 0.001 0.000 0.282 160 T C -0.993 173.583 174.700 -0.205 0.000 0.980 160 T CA -0.623 61.424 62.100 -0.088 0.000 1.012 160 T CB 0.402 69.267 68.868 -0.005 0.000 0.936 160 T HN 0.402 nan 8.240 nan 0.000 0.457 161 H N 1.440 120.548 119.070 0.063 0.000 2.459 161 H HA 0.670 5.227 4.556 0.001 0.000 0.332 161 H C 0.011 175.368 175.328 0.048 0.000 1.094 161 H CA -0.720 55.366 56.048 0.063 0.000 1.224 161 H CB 1.269 31.069 29.762 0.063 0.000 1.449 161 H HN 0.422 nan 8.280 nan 0.000 0.484 162 K N 1.540 122.018 120.400 0.130 0.000 2.443 162 K HA 0.530 4.851 4.320 0.001 0.000 0.251 162 K C -1.305 175.325 176.600 0.049 0.000 0.972 162 K CA -1.172 55.156 56.287 0.068 0.000 0.833 162 K CB 1.698 34.209 32.500 0.018 0.000 1.317 162 K HN 0.431 nan 8.250 nan 0.000 0.441 163 K N 2.441 122.863 120.400 0.036 0.000 2.413 163 K HA 0.419 4.740 4.320 0.001 0.000 0.257 163 K C -1.504 175.116 176.600 0.032 0.000 0.946 163 K CA -0.729 55.572 56.287 0.023 0.000 0.823 163 K CB 1.530 34.041 32.500 0.017 0.000 1.109 163 K HN 0.405 nan 8.250 nan 0.000 0.427 164 V N 0.625 120.567 119.914 0.047 0.000 2.815 164 V HA 0.622 4.743 4.120 0.001 0.000 0.314 164 V C -0.253 175.907 176.094 0.110 0.000 1.064 164 V CA -0.677 61.693 62.300 0.116 0.000 0.952 164 V CB 1.986 33.914 31.823 0.176 0.000 1.020 164 V HN 0.804 nan 8.190 nan 0.000 0.439 165 K N 0.989 121.431 120.400 0.070 0.000 2.618 165 K HA 0.432 4.752 4.320 0.001 0.000 0.207 165 K C -0.887 175.533 176.600 -0.299 0.000 1.058 165 K CA -0.226 55.993 56.287 -0.114 0.000 1.086 165 K CB 0.151 32.530 32.500 -0.202 0.000 0.827 165 K HN 0.938 nan 8.250 nan 0.000 0.481 166 H N -1.130 118.078 119.070 0.230 0.000 2.985 166 H HA 0.170 4.727 4.556 0.001 0.000 0.360 166 H C -0.131 175.325 175.328 0.214 0.000 1.221 166 H CA -0.778 55.393 56.048 0.206 0.000 1.121 166 H CB 1.453 31.284 29.762 0.115 0.000 1.854 166 H HN -0.135 nan 8.280 nan 0.000 0.551 167 E N 0.612 120.945 120.200 0.222 0.000 2.502 167 E HA -0.012 4.338 4.350 0.001 0.000 0.194 167 E C -0.175 176.404 176.600 -0.035 0.000 1.062 167 E CA 0.108 56.463 56.400 -0.076 0.000 0.867 167 E CB 0.234 29.886 29.700 -0.080 0.000 0.888 167 E HN 0.355 nan 8.360 nan 0.000 0.510 168 Q N 0.484 120.328 119.800 0.072 0.000 2.375 168 Q HA 0.541 4.881 4.340 0.001 0.000 0.271 168 Q C -0.456 175.573 176.000 0.048 0.000 1.074 168 Q CA -0.986 54.780 55.803 -0.062 0.000 0.808 168 Q CB 1.503 30.163 28.738 -0.131 0.000 1.327 168 Q HN 0.049 nan 8.270 nan 0.000 0.441 169 F N -1.415 118.475 119.950 -0.101 0.000 2.789 169 F HA 0.827 5.355 4.527 0.000 0.000 0.319 169 F C -1.096 174.611 175.800 -0.156 0.000 1.168 169 F CA -0.951 56.993 58.000 -0.094 0.000 0.934 169 F CB 1.366 40.343 39.000 -0.039 0.000 1.375 169 F HN 0.659 nan 8.300 nan 0.000 0.480 170 S N 0.668 116.425 115.700 0.095 0.000 2.569 170 S HA 0.877 5.347 4.470 0.001 0.000 0.280 170 S C -1.680 172.988 174.600 0.114 0.000 1.111 170 S CA -0.818 57.335 58.200 -0.078 0.000 0.887 170 S CB 1.928 64.933 63.200 -0.326 0.000 1.095 170 S HN 0.870 nan 8.310 nan 0.000 0.476 171 L N 2.253 123.522 121.223 0.076 0.000 2.409 171 L HA 0.507 4.848 4.340 0.001 0.000 0.272 171 L C -0.561 176.358 176.870 0.082 0.000 0.980 171 L CA -1.088 53.808 54.840 0.095 0.000 0.826 171 L CB 1.959 44.072 42.059 0.090 0.000 1.268 171 L HN 0.831 nan 8.230 nan 0.000 0.407 172 L N 0.023 121.306 121.223 0.101 0.000 2.418 172 L HA 0.342 4.683 4.340 0.001 0.000 0.274 172 L C 0.199 177.082 176.870 0.022 0.000 1.135 172 L CA -0.057 54.845 54.840 0.102 0.000 0.870 172 L CB 0.451 42.571 42.059 0.101 0.000 1.154 172 L HN 0.541 nan 8.230 nan 0.000 0.462 173 T N 1.770 116.300 114.554 -0.040 0.000 3.256 173 T HA 0.103 4.453 4.350 0.001 0.000 0.237 173 T C 1.503 176.220 174.700 0.027 0.000 0.908 173 T CA 0.157 62.211 62.100 -0.077 0.000 0.966 173 T CB -0.053 68.698 68.868 -0.194 0.000 1.134 173 T HN 0.897 nan 8.240 nan 0.000 0.573 174 S N 1.516 117.247 115.700 0.052 0.000 2.456 174 S HA -0.316 4.155 4.470 0.001 0.000 0.359 174 S C 1.936 176.553 174.600 0.029 0.000 1.227 174 S CA 2.310 60.537 58.200 0.044 0.000 1.598 174 S CB -0.658 62.581 63.200 0.064 0.000 1.444 174 S HN 0.835 nan 8.310 nan 0.000 0.483 175 G N 0.624 109.457 108.800 0.055 0.000 3.824 175 G HA2 0.216 4.176 3.960 0.001 0.000 0.198 175 G HA3 0.216 4.176 3.960 0.001 0.000 0.198 175 G C -0.287 174.654 174.900 0.069 0.000 1.400 175 G CA 0.319 45.443 45.100 0.040 0.000 0.912 175 G HN 0.587 nan 8.290 nan 0.000 0.638 176 E N 2.337 122.583 120.200 0.077 0.000 2.680 176 E HA 0.051 4.401 4.350 0.001 0.000 0.278 176 E C 1.027 177.706 176.600 0.131 0.000 1.018 176 E CA 0.761 57.206 56.400 0.076 0.000 0.991 176 E CB 0.451 30.181 29.700 0.051 0.000 1.006 176 E HN 0.857 nan 8.360 nan 0.000 0.464 177 V N 0.020 119.986 119.914 0.087 0.000 5.342 177 V HA 0.791 4.911 4.120 0.001 0.000 0.274 177 V C 1.311 177.449 176.094 0.074 0.000 1.432 177 V CA 0.371 62.742 62.300 0.118 0.000 0.695 177 V CB -0.312 31.550 31.823 0.065 0.000 1.334 177 V HN 1.297 nan 8.190 nan 0.000 0.400 178 G N -0.240 108.584 108.800 0.040 0.000 2.578 178 G HA2 -0.088 3.873 3.960 0.001 0.000 0.232 178 G HA3 -0.088 3.873 3.960 0.001 0.000 0.232 178 G C -0.397 174.497 174.900 -0.010 0.000 1.176 178 G CA 0.398 45.469 45.100 -0.048 0.000 0.968 178 G HN 1.302 nan 8.290 nan 0.000 0.583 179 E N -0.926 119.174 120.200 -0.167 0.000 2.390 179 E HA 0.637 4.988 4.350 0.001 0.000 0.277 179 E C -1.816 174.642 176.600 -0.236 0.000 0.939 179 E CA -0.822 55.567 56.400 -0.018 0.000 0.769 179 E CB 1.519 31.217 29.700 -0.004 0.000 1.251 179 E HN 0.384 nan 8.360 nan 0.000 0.450 180 F N 1.729 121.690 119.950 0.019 0.000 2.496 180 F HA 0.382 4.910 4.527 0.001 0.000 0.341 180 F C -0.424 175.398 175.800 0.037 0.000 1.134 180 F CA -0.735 57.278 58.000 0.021 0.000 0.968 180 F CB 1.211 40.233 39.000 0.036 0.000 1.205 180 F HN 0.324 nan 8.300 nan 0.000 0.436 181 c N 3.589 122.278 118.600 0.149 0.000 2.330 181 c HA 0.810 5.381 4.570 0.001 0.000 0.344 181 c C 0.236 174.418 174.090 0.154 0.000 1.273 181 c CA -0.850 55.558 56.329 0.133 0.000 1.879 181 c CB 0.551 43.116 42.510 0.091 0.000 2.376 181 c HN 0.588 nan 8.230 nan 0.000 0.534 182 V N 4.109 124.118 119.914 0.157 0.000 2.769 182 V HA 0.596 4.717 4.120 0.001 0.000 0.312 182 V C -0.539 175.639 176.094 0.140 0.000 1.061 182 V CA -0.493 61.899 62.300 0.154 0.000 0.931 182 V CB 1.940 33.881 31.823 0.195 0.000 1.010 182 V HN 0.934 nan 8.190 nan 0.000 0.433 183 Q N 1.947 121.833 119.800 0.142 0.000 2.340 183 Q HA 0.726 5.067 4.340 0.001 0.000 0.276 183 Q C -1.786 174.405 176.000 0.318 0.000 1.048 183 Q CA -0.638 55.289 55.803 0.208 0.000 0.832 183 Q CB 3.038 31.885 28.738 0.182 0.000 1.373 183 Q HN 0.507 nan 8.270 nan 0.000 0.409 184 V N 1.433 121.483 119.914 0.228 0.000 2.864 184 V HA 0.597 4.717 4.120 0.001 0.000 0.314 184 V C -0.832 175.120 176.094 -0.237 0.000 1.073 184 V CA -0.828 61.496 62.300 0.039 0.000 0.956 184 V CB 2.197 34.000 31.823 -0.033 0.000 1.023 184 V HN 0.655 nan 8.190 nan 0.000 0.435 185 K N 5.179 125.212 120.400 -0.611 0.000 2.463 185 K HA 0.603 4.923 4.320 0.001 0.000 0.255 185 K C -2.936 173.431 176.600 -0.389 0.000 0.942 185 K CA -1.558 54.239 56.287 -0.817 0.000 0.814 185 K CB 2.685 34.153 32.500 -1.720 0.000 1.122 185 K HN 0.467 nan 8.250 nan 0.000 0.425 186 P HA 0.323 nan 4.420 nan 0.000 0.287 186 P C -1.267 175.840 177.300 -0.322 0.000 1.279 186 P CA -0.479 62.466 63.100 -0.258 0.000 0.867 186 P CB 1.844 33.498 31.700 -0.076 0.000 1.127 187 S N -0.129 115.326 115.700 -0.407 0.000 2.688 187 S HA 0.645 5.116 4.470 0.001 0.000 0.275 187 S C -1.238 173.174 174.600 -0.313 0.000 1.175 187 S CA -0.702 57.314 58.200 -0.307 0.000 0.818 187 S CB 0.985 64.040 63.200 -0.241 0.000 1.157 187 S HN 0.198 nan 8.310 nan 0.000 0.482 188 V N 1.569 121.354 119.914 -0.215 0.000 2.488 188 V HA 0.662 4.782 4.120 0.001 0.000 0.293 188 V C 1.232 177.316 176.094 -0.017 0.000 1.027 188 V CA -0.255 61.981 62.300 -0.106 0.000 0.862 188 V CB 0.930 32.682 31.823 -0.117 0.000 1.008 188 V HN 1.300 nan 8.190 nan 0.000 0.428 189 A N 3.620 126.447 122.820 0.012 0.000 2.093 189 A HA -0.175 4.146 4.320 0.001 0.000 0.222 189 A C 2.104 179.676 177.584 -0.019 0.000 1.162 189 A CA 2.559 54.565 52.037 -0.052 0.000 0.655 189 A CB -0.220 18.683 19.000 -0.163 0.000 0.805 189 A HN 1.088 nan 8.150 nan 0.000 0.461 190 S N -1.752 114.044 115.700 0.159 0.000 2.503 190 S HA 0.217 4.688 4.470 0.001 0.000 0.215 190 S C 0.950 175.616 174.600 0.109 0.000 1.003 190 S CA -0.458 57.850 58.200 0.180 0.000 0.910 190 S CB 0.206 63.691 63.200 0.475 0.000 0.790 190 S HN 0.425 nan 8.310 nan 0.000 0.514 191 R N 2.016 122.567 120.500 0.085 0.000 2.573 191 R HA 0.479 4.820 4.340 0.001 0.000 0.272 191 R C 0.272 176.571 176.300 -0.002 0.000 1.009 191 R CA 0.132 56.259 56.100 0.046 0.000 1.059 191 R CB 1.055 31.387 30.300 0.053 0.000 1.112 191 R HN 0.429 nan 8.270 nan 0.000 0.517 192 S N -0.284 115.413 115.700 -0.005 0.000 2.588 192 S HA 0.141 4.612 4.470 0.001 0.000 0.245 192 S C -0.123 174.463 174.600 -0.023 0.000 1.021 192 S CA -0.780 57.408 58.200 -0.020 0.000 1.006 192 S CB -0.342 62.851 63.200 -0.011 0.000 0.830 192 S HN 0.424 nan 8.310 nan 0.000 0.468 193 N N 3.771 122.451 118.700 -0.033 0.000 2.492 193 N HA 0.173 4.914 4.740 0.001 0.000 0.260 193 N C 0.063 175.545 175.510 -0.048 0.000 1.215 193 N CA -0.095 52.937 53.050 -0.029 0.000 0.923 193 N CB 0.483 38.938 38.487 -0.053 0.000 1.092 193 N HN 0.593 nan 8.380 nan 0.000 0.448 194 K N -0.246 120.143 120.400 -0.019 0.000 2.107 194 K HA 0.671 4.992 4.320 0.001 0.000 0.251 194 K C 0.181 176.751 176.600 -0.051 0.000 1.012 194 K CA -0.999 55.270 56.287 -0.030 0.000 0.920 194 K CB 0.727 33.230 32.500 0.004 0.000 1.033 194 K HN 0.468 nan 8.250 nan 0.000 0.478 195 G N 0.827 109.574 108.800 -0.088 0.000 2.619 195 G HA2 0.500 4.460 3.960 0.001 0.000 0.296 195 G HA3 0.500 4.460 3.960 0.001 0.000 0.296 195 G C -1.416 173.405 174.900 -0.133 0.000 1.334 195 G CA -1.145 43.879 45.100 -0.127 0.000 0.934 195 G HN 0.722 nan 8.290 nan 0.000 0.476 196 M N 1.029 120.569 119.600 -0.101 0.000 2.294 196 M HA 0.533 5.014 4.480 0.001 0.000 0.335 196 M C -1.230 175.022 176.300 -0.079 0.000 1.079 196 M CA -0.852 54.428 55.300 -0.034 0.000 0.982 196 M CB 1.586 34.213 32.600 0.045 0.000 1.651 196 M HN 0.517 nan 8.290 nan 0.000 0.437 197 W N 3.094 124.391 121.300 -0.005 0.000 2.193 197 W HA 0.194 4.855 4.660 0.002 0.000 0.338 197 W C 0.915 177.431 176.519 -0.006 0.000 1.310 197 W CA 0.322 57.655 57.345 -0.019 0.000 1.243 197 W CB 0.509 29.938 29.460 -0.051 0.000 1.165 197 W HN 0.770 nan 8.180 nan 0.000 0.566 198 S N 3.107 118.941 115.700 0.223 0.000 2.614 198 S HA 0.338 4.809 4.470 0.001 0.000 0.265 198 S C 0.070 174.757 174.600 0.146 0.000 1.303 198 S CA -1.029 57.254 58.200 0.139 0.000 1.000 198 S CB 0.866 64.121 63.200 0.091 0.000 0.935 198 S HN 0.288 nan 8.310 nan 0.000 0.551 199 K N 1.776 122.238 120.400 0.104 0.000 2.448 199 K HA 0.121 4.442 4.320 0.001 0.000 0.278 199 K C 0.594 177.254 176.600 0.099 0.000 1.009 199 K CA 0.174 56.518 56.287 0.095 0.000 0.995 199 K CB 0.272 32.816 32.500 0.074 0.000 0.917 199 K HN 0.879 nan 8.250 nan 0.000 0.481 200 E N 1.418 121.679 120.200 0.101 0.000 2.570 200 E HA -0.205 4.145 4.350 0.001 0.000 0.274 200 E C -0.691 175.968 176.600 0.098 0.000 1.073 200 E CA 0.880 57.344 56.400 0.106 0.000 1.005 200 E CB 0.375 30.142 29.700 0.112 0.000 1.008 200 E HN 0.429 nan 8.360 nan 0.000 0.460 201 E N 2.421 122.684 120.200 0.104 0.000 2.639 201 E HA 0.221 4.572 4.350 0.001 0.000 0.378 201 E C -1.842 174.822 176.600 0.107 0.000 1.002 201 E CA -0.415 56.042 56.400 0.095 0.000 0.747 201 E CB -0.321 29.435 29.700 0.094 0.000 1.571 201 E HN 0.567 nan 8.360 nan 0.000 0.382 202 c N 3.496 122.155 118.600 0.098 0.000 2.354 202 c HA 0.859 5.430 4.570 0.001 0.000 0.381 202 c C 0.127 174.279 174.090 0.104 0.000 1.240 202 c CA -0.912 55.484 56.329 0.111 0.000 2.089 202 c CB 0.130 42.697 42.510 0.095 0.000 2.234 202 c HN 0.782 nan 8.230 nan 0.000 0.544 203 I N -2.083 118.563 120.570 0.128 0.000 2.644 203 I HA 0.427 4.597 4.170 0.001 0.000 0.291 203 I C -0.590 175.605 176.117 0.131 0.000 1.180 203 I CA -0.165 61.201 61.300 0.110 0.000 1.040 203 I CB 1.804 39.860 38.000 0.094 0.000 1.255 203 I HN 0.474 nan 8.210 nan 0.000 0.422 204 S N 5.640 121.397 115.700 0.095 0.000 2.498 204 S HA 0.137 4.608 4.470 0.001 0.000 0.314 204 S C 0.794 175.454 174.600 0.100 0.000 1.141 204 S CA -0.540 57.714 58.200 0.089 0.000 1.087 204 S CB 0.677 63.913 63.200 0.059 0.000 1.178 204 S HN 0.674 nan 8.310 nan 0.000 0.533 205 L N 4.528 125.839 121.223 0.147 0.000 2.141 205 L HA 0.033 4.373 4.340 0.001 0.000 0.209 205 L C 1.235 178.162 176.870 0.094 0.000 1.094 205 L CA 1.547 56.472 54.840 0.141 0.000 0.763 205 L CB -0.455 41.756 42.059 0.253 0.000 0.908 205 L HN 0.759 nan 8.230 nan 0.000 0.437 206 T N 0.000 114.604 114.554 0.083 0.000 3.816 206 T HA 0.000 4.351 4.350 0.001 0.000 0.228 206 T CA 0.000 62.132 62.100 0.054 0.000 1.349 206 T CB 0.000 68.896 68.868 0.046 0.000 0.612 206 T HN 0.000 nan 8.240 nan 0.000 0.658