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 1y6k_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 0.002 0.000 0.244 2 G C 0.000 174.886 174.900 -0.024 0.000 0.946 2 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 3 T N 0.301 114.838 114.554 -0.029 0.000 3.202 3 T HA 0.153 4.504 4.350 0.002 0.000 0.267 3 T C 0.713 175.384 174.700 -0.049 0.000 1.183 3 T CA 1.197 63.273 62.100 -0.040 0.000 1.055 3 T CB 0.156 68.998 68.868 -0.044 0.000 0.898 3 T HN 0.308 nan 8.240 nan 0.000 0.555 4 E N 0.821 120.998 120.200 -0.038 0.000 2.343 4 E HA 0.486 4.837 4.350 0.002 0.000 0.269 4 E C -0.911 175.664 176.600 -0.041 0.000 1.047 4 E CA -1.051 55.325 56.400 -0.040 0.000 0.874 4 E CB 0.844 30.529 29.700 -0.026 0.000 1.033 4 E HN 0.302 nan 8.360 nan 0.000 0.409 5 L N 6.699 127.892 121.223 -0.049 0.000 2.316 5 L HA 0.496 4.837 4.340 0.002 0.000 0.280 5 L C -2.400 174.452 176.870 -0.030 0.000 1.006 5 L CA -2.202 52.609 54.840 -0.047 0.000 0.836 5 L CB 1.389 43.403 42.059 -0.074 0.000 1.221 5 L HN 0.480 nan 8.230 nan 0.000 0.418 6 P HA 0.047 nan 4.420 nan 0.000 0.264 6 P C -0.718 176.597 177.300 0.025 0.000 1.183 6 P CA 0.045 63.154 63.100 0.014 0.000 0.763 6 P CB 0.480 32.200 31.700 0.032 0.000 0.807 7 S N 2.972 118.686 115.700 0.024 0.000 2.610 7 S HA 0.451 4.922 4.470 0.002 0.000 0.273 7 S C -2.515 172.129 174.600 0.074 0.000 1.274 7 S CA -1.703 56.513 58.200 0.026 0.000 1.023 7 S CB -0.179 63.024 63.200 0.006 0.000 0.962 7 S HN 0.250 nan 8.310 nan 0.000 0.523 8 P HA 0.169 nan 4.420 nan 0.000 0.261 8 P C -1.979 175.390 177.300 0.115 0.000 1.183 8 P CA -0.937 62.226 63.100 0.104 0.000 0.761 8 P CB -0.067 31.633 31.700 -0.001 0.000 0.785 9 P HA -0.147 nan 4.420 nan 0.000 0.216 9 P C -0.139 177.263 177.300 0.170 0.000 1.150 9 P CA 1.557 64.739 63.100 0.136 0.000 0.843 9 P CB 0.141 31.921 31.700 0.134 0.000 0.787 10 S N -3.514 112.335 115.700 0.249 0.000 2.558 10 S HA 0.492 4.964 4.470 0.002 0.000 0.277 10 S C -1.337 173.513 174.600 0.415 0.000 1.143 10 S CA -0.882 57.518 58.200 0.332 0.000 0.865 10 S CB 1.436 64.853 63.200 0.362 0.000 1.102 10 S HN -0.240 nan 8.310 nan 0.000 0.454 11 V N 2.325 122.450 119.914 0.351 0.000 2.525 11 V HA 0.843 4.964 4.120 0.002 0.000 0.299 11 V C -1.045 175.204 176.094 0.258 0.000 1.034 11 V CA -0.401 61.995 62.300 0.160 0.000 0.863 11 V CB 1.056 32.902 31.823 0.038 0.000 0.999 11 V HN 1.079 nan 8.190 nan 0.000 0.423 12 W N 3.814 125.152 121.300 0.063 0.000 3.083 12 W HA 0.847 5.508 4.660 0.002 0.000 0.333 12 W C -1.695 174.809 176.519 -0.025 0.000 1.217 12 W CA -1.386 55.994 57.345 0.058 0.000 1.170 12 W CB 0.794 30.306 29.460 0.087 0.000 1.437 12 W HN 0.346 nan 8.180 nan 0.000 0.557 13 F N 1.919 121.914 119.950 0.074 0.000 2.370 13 F HA 0.448 4.977 4.527 0.003 0.000 0.324 13 F C 0.527 176.400 175.800 0.122 0.000 1.116 13 F CA -0.271 57.633 58.000 -0.160 0.000 1.123 13 F CB 1.428 39.987 39.000 -0.735 0.000 1.238 13 F HN 0.373 nan 8.300 nan 0.000 0.536 14 E N 1.616 122.015 120.200 0.331 0.000 2.361 14 E HA 0.610 4.961 4.350 0.002 0.000 0.270 14 E C -1.448 175.361 176.600 0.349 0.000 0.911 14 E CA -0.541 56.085 56.400 0.377 0.000 0.818 14 E CB 1.689 31.656 29.700 0.445 0.000 1.332 14 E HN 0.627 nan 8.360 nan 0.000 0.402 15 A N 3.114 126.148 122.820 0.356 0.000 2.556 15 A HA 0.719 5.040 4.320 0.002 0.000 0.294 15 A C -0.909 176.918 177.584 0.405 0.000 1.091 15 A CA -0.844 51.447 52.037 0.423 0.000 0.704 15 A CB 1.547 20.837 19.000 0.483 0.000 1.300 15 A HN 0.460 nan 8.150 nan 0.000 0.406 16 E N 0.133 120.613 120.200 0.467 0.000 2.370 16 E HA 0.419 4.770 4.350 0.002 0.000 0.259 16 E C -1.059 175.870 176.600 0.549 0.000 0.947 16 E CA -0.926 55.729 56.400 0.425 0.000 0.809 16 E CB 0.628 30.521 29.700 0.322 0.000 1.300 16 E HN 0.452 nan 8.360 nan 0.000 0.419 17 F N 1.193 121.364 119.950 0.368 0.000 2.506 17 F HA 0.024 4.552 4.527 0.002 0.000 0.387 17 F C 0.106 176.186 175.800 0.467 0.000 1.053 17 F CA -0.062 58.157 58.000 0.365 0.000 1.083 17 F CB -1.074 38.150 39.000 0.374 0.000 1.010 17 F HN 0.539 nan 8.300 nan 0.000 0.551 18 F N 4.398 124.471 119.950 0.204 0.000 2.983 18 F HA -0.286 4.242 4.527 0.001 0.000 0.288 18 F C 0.471 176.307 175.800 0.060 0.000 0.980 18 F CA 1.090 59.067 58.000 -0.039 0.000 0.965 18 F CB -1.503 37.296 39.000 -0.335 0.000 0.967 18 F HN 0.685 nan 8.300 nan 0.000 0.800 19 H N 0.216 119.436 119.070 0.251 0.000 2.733 19 H HA 0.203 4.760 4.556 0.002 0.000 0.230 19 H C -0.614 174.945 175.328 0.384 0.000 1.402 19 H CA -0.414 55.766 56.048 0.221 0.000 1.464 19 H CB -0.030 29.872 29.762 0.233 0.000 1.877 19 H HN 0.491 nan 8.280 nan 0.000 0.593 20 H N 3.887 123.049 119.070 0.154 0.000 2.908 20 H HA 0.180 4.737 4.556 0.002 0.000 0.269 20 H C -0.127 175.259 175.328 0.097 0.000 1.303 20 H CA -0.799 55.377 56.048 0.215 0.000 1.341 20 H CB 0.447 30.394 29.762 0.309 0.000 1.519 20 H HN 0.172 nan 8.280 nan 0.000 0.505 21 I N 3.620 124.280 120.570 0.150 0.000 2.315 21 I HA 0.034 4.205 4.170 0.002 0.000 0.291 21 I C -0.064 175.915 176.117 -0.230 0.000 1.006 21 I CA -0.515 60.738 61.300 -0.077 0.000 1.265 21 I CB 0.897 38.818 38.000 -0.131 0.000 1.387 21 I HN 0.406 nan 8.210 nan 0.000 0.475 22 L N 7.292 128.286 121.223 -0.381 0.000 2.395 22 L HA 0.431 4.772 4.340 0.002 0.000 0.269 22 L C -0.459 176.027 176.870 -0.641 0.000 1.133 22 L CA 0.434 54.911 54.840 -0.605 0.000 0.812 22 L CB 0.193 41.994 42.059 -0.430 0.000 1.125 22 L HN 0.482 nan 8.230 nan 0.000 0.452 23 H N 2.455 121.127 119.070 -0.663 0.000 2.928 23 H HA 0.528 5.085 4.556 0.002 0.000 0.371 23 H C -1.605 173.081 175.328 -1.071 0.000 1.186 23 H CA -0.186 55.254 56.048 -1.013 0.000 1.134 23 H CB 1.850 30.795 29.762 -1.362 0.000 1.824 23 H HN 0.762 nan 8.280 nan 0.000 0.554 24 W N -0.211 120.557 121.300 -0.887 0.000 3.153 24 W HA 0.408 5.069 4.660 0.002 0.000 0.316 24 W C -1.263 175.105 176.519 -0.252 0.000 1.255 24 W CA -1.051 55.913 57.345 -0.636 0.000 1.192 24 W CB -0.046 29.135 29.460 -0.464 0.000 1.400 24 W HN 0.556 nan 8.180 nan 0.000 0.568 25 T N 1.276 115.963 114.554 0.221 0.000 2.806 25 T HA 0.568 4.919 4.350 0.002 0.000 0.290 25 T C -1.951 172.849 174.700 0.166 0.000 0.966 25 T CA -1.797 60.422 62.100 0.198 0.000 1.060 25 T CB 1.355 70.386 68.868 0.271 0.000 0.927 25 T HN 0.449 nan 8.240 nan 0.000 0.485 26 P HA 0.196 nan 4.420 nan 0.000 0.270 26 P C 0.594 178.029 177.300 0.225 0.000 1.223 26 P CA -0.663 62.566 63.100 0.215 0.000 0.785 26 P CB 0.616 32.440 31.700 0.206 0.000 0.923 27 I N -0.741 120.007 120.570 0.298 0.000 2.882 27 I HA 0.328 4.499 4.170 0.002 0.000 0.286 27 I C -2.129 174.070 176.117 0.138 0.000 1.139 27 I CA -2.447 58.969 61.300 0.192 0.000 1.379 27 I CB -0.265 37.841 38.000 0.177 0.000 1.410 27 I HN 0.172 nan 8.210 nan 0.000 0.594 28 P HA 0.079 nan 4.420 nan 0.000 0.276 28 P C -1.197 176.138 177.300 0.058 0.000 1.230 28 P CA 0.080 63.222 63.100 0.071 0.000 0.776 28 P CB 0.984 32.717 31.700 0.055 0.000 0.888 29 Q N -0.905 118.927 119.800 0.053 0.000 2.459 29 Q HA -0.229 4.112 4.340 0.002 0.000 0.322 29 Q C -0.018 176.006 176.000 0.039 0.000 1.427 29 Q CA 0.571 56.398 55.803 0.040 0.000 0.861 29 Q CB -1.763 26.991 28.738 0.027 0.000 1.137 29 Q HN 0.598 nan 8.270 nan 0.000 0.394 30 Q N 1.457 121.290 119.800 0.056 0.000 2.295 30 Q HA 0.311 4.652 4.340 0.002 0.000 0.259 30 Q C 0.113 176.130 176.000 0.030 0.000 0.976 30 Q CA 0.168 56.002 55.803 0.051 0.000 0.923 30 Q CB 0.801 29.601 28.738 0.103 0.000 1.185 30 Q HN 0.454 nan 8.270 nan 0.000 0.410 31 S N 2.307 118.010 115.700 0.005 0.000 2.608 31 S HA 0.006 4.477 4.470 0.002 0.000 0.261 31 S C 0.851 175.449 174.600 -0.003 0.000 1.314 31 S CA -0.070 58.129 58.200 -0.002 0.000 0.992 31 S CB 0.952 64.142 63.200 -0.016 0.000 0.935 31 S HN 0.837 nan 8.310 nan 0.000 0.564 32 E N 0.070 120.270 120.200 -0.000 0.000 2.427 32 E HA -0.088 4.264 4.350 0.002 0.000 0.196 32 E C 1.388 177.981 176.600 -0.012 0.000 1.028 32 E CA 0.913 57.315 56.400 0.003 0.000 0.864 32 E CB -0.296 29.410 29.700 0.010 0.000 0.813 32 E HN 0.710 nan 8.360 nan 0.000 0.514 33 S N -0.006 115.679 115.700 -0.025 0.000 2.603 33 S HA 0.018 4.489 4.470 0.002 0.000 0.220 33 S C 0.758 175.319 174.600 -0.066 0.000 0.967 33 S CA -0.150 58.028 58.200 -0.036 0.000 0.920 33 S CB -0.164 63.015 63.200 -0.035 0.000 0.773 33 S HN 0.076 nan 8.310 nan 0.000 0.529 34 T N 2.902 117.404 114.554 -0.087 0.000 2.897 34 T HA 0.559 4.910 4.350 0.002 0.000 0.294 34 T C 0.269 174.827 174.700 -0.237 0.000 1.004 34 T CA -0.280 61.718 62.100 -0.170 0.000 1.106 34 T CB 0.658 69.412 68.868 -0.189 0.000 0.949 34 T HN 0.702 nan 8.240 nan 0.000 0.520 35 c N 1.902 120.296 118.600 -0.344 0.000 3.285 35 c HA 0.828 5.399 4.570 0.002 0.000 0.320 35 c C -1.626 172.110 174.090 -0.590 0.000 1.411 35 c CA -1.450 54.670 56.329 -0.349 0.000 1.429 35 c CB 0.280 42.736 42.510 -0.089 0.000 1.812 35 c HN 0.760 nan 8.230 nan 0.000 0.454 36 Y N -0.008 120.287 120.300 -0.009 0.000 2.393 36 Y HA 0.622 5.173 4.550 0.002 0.000 0.341 36 Y C 0.299 176.071 175.900 -0.214 0.000 0.988 36 Y CA -0.363 57.635 58.100 -0.171 0.000 1.078 36 Y CB 1.101 39.375 38.460 -0.310 0.000 1.203 36 Y HN 0.778 nan 8.280 nan 0.000 0.453 37 E N 2.472 122.599 120.200 -0.122 0.000 2.174 37 E HA 0.543 4.894 4.350 0.002 0.000 0.282 37 E C -1.537 175.027 176.600 -0.060 0.000 0.992 37 E CA -0.562 55.781 56.400 -0.094 0.000 0.803 37 E CB 1.116 30.750 29.700 -0.109 0.000 1.090 37 E HN 0.471 nan 8.360 nan 0.000 0.396 38 V N 3.071 122.902 119.914 -0.138 0.000 2.435 38 V HA 0.669 4.790 4.120 0.002 0.000 0.290 38 V C 0.022 176.055 176.094 -0.102 0.000 1.030 38 V CA -0.590 61.585 62.300 -0.208 0.000 0.881 38 V CB 1.166 32.703 31.823 -0.478 0.000 0.983 38 V HN 0.782 nan 8.190 nan 0.000 0.445 39 A N 4.463 127.241 122.820 -0.071 0.000 2.386 39 A HA 1.006 5.327 4.320 0.002 0.000 0.308 39 A C -1.327 176.314 177.584 0.095 0.000 1.128 39 A CA -0.620 51.386 52.037 -0.052 0.000 0.789 39 A CB 1.843 20.640 19.000 -0.339 0.000 1.325 39 A HN 0.772 nan 8.150 nan 0.000 0.437 40 L N 0.461 121.770 121.223 0.142 0.000 2.376 40 L HA 0.860 5.202 4.340 0.002 0.000 0.258 40 L C -1.729 175.062 176.870 -0.132 0.000 1.013 40 L CA -0.641 54.249 54.840 0.083 0.000 0.822 40 L CB 2.101 44.184 42.059 0.039 0.000 1.388 40 L HN 0.728 nan 8.230 nan 0.000 0.413 41 L N 3.028 124.092 121.223 -0.264 0.000 2.526 41 L HA 0.528 4.870 4.340 0.002 0.000 0.263 41 L C -1.430 175.378 176.870 -0.104 0.000 0.943 41 L CA -0.456 54.072 54.840 -0.521 0.000 0.859 41 L CB 1.892 43.071 42.059 -1.467 0.000 1.313 41 L HN 0.846 nan 8.230 nan 0.000 0.406 42 R N 3.754 124.191 120.500 -0.104 0.000 2.207 42 R HA 0.260 4.601 4.340 0.002 0.000 0.334 42 R C -1.278 174.885 176.300 -0.229 0.000 1.013 42 R CA -0.591 55.392 56.100 -0.195 0.000 0.858 42 R CB 0.685 30.891 30.300 -0.156 0.000 1.094 42 R HN 0.631 nan 8.270 nan 0.000 0.457 43 Y N 3.863 123.950 120.300 -0.355 0.000 2.804 43 Y HA 0.049 4.600 4.550 0.001 0.000 0.338 43 Y C 1.163 176.935 175.900 -0.212 0.000 1.252 43 Y CA 2.263 60.211 58.100 -0.254 0.000 1.576 43 Y CB 0.503 38.827 38.460 -0.227 0.000 1.223 43 Y HN 0.954 nan 8.280 nan 0.000 0.536 44 G N 4.684 113.093 108.800 -0.653 0.000 2.336 44 G HA2 -0.160 3.801 3.960 0.002 0.000 0.194 44 G HA3 -0.160 3.801 3.960 0.002 0.000 0.194 44 G C -0.584 174.132 174.900 -0.307 0.000 0.999 44 G CA -0.103 44.717 45.100 -0.468 0.000 0.669 44 G HN 0.464 nan 8.290 nan 0.000 0.482 45 I N 2.036 122.438 120.570 -0.279 0.000 2.410 45 I HA 0.398 4.569 4.170 0.002 0.000 0.286 45 I C -0.650 175.333 176.117 -0.224 0.000 1.009 45 I CA -1.224 59.955 61.300 -0.203 0.000 1.111 45 I CB 1.338 39.243 38.000 -0.158 0.000 1.262 45 I HN 0.069 nan 8.210 nan 0.000 0.443 46 E N 3.937 124.033 120.200 -0.173 0.000 1.842 46 E HA 0.240 4.592 4.350 0.002 0.000 0.278 46 E C 0.058 176.589 176.600 -0.114 0.000 1.171 46 E CA -0.072 56.242 56.400 -0.143 0.000 1.127 46 E CB 0.063 29.719 29.700 -0.074 0.000 1.100 46 E HN 0.420 nan 8.360 nan 0.000 0.456 47 S N 2.036 117.612 115.700 -0.206 0.000 2.653 47 S HA 0.346 4.817 4.470 0.002 0.000 0.268 47 S C -1.614 172.858 174.600 -0.214 0.000 1.153 47 S CA -0.881 57.244 58.200 -0.125 0.000 1.036 47 S CB 0.160 63.312 63.200 -0.079 0.000 1.103 47 S HN 0.412 nan 8.310 nan 0.000 0.466 48 W N 3.744 124.989 121.300 -0.092 0.000 2.316 48 W HA 0.506 5.168 4.660 0.003 0.000 0.311 48 W C 0.489 176.941 176.519 -0.112 0.000 1.217 48 W CA -0.208 57.053 57.345 -0.140 0.000 1.199 48 W CB 0.825 30.128 29.460 -0.262 0.000 1.202 48 W HN 0.704 nan 8.180 nan 0.000 0.528 49 N N 2.200 120.958 118.700 0.097 0.000 2.479 49 N HA 0.174 4.915 4.740 0.002 0.000 0.261 49 N C -0.890 174.647 175.510 0.045 0.000 0.979 49 N CA -0.358 52.725 53.050 0.055 0.000 0.930 49 N CB 1.337 39.840 38.487 0.026 0.000 1.172 49 N HN 0.196 nan 8.380 nan 0.000 0.499 50 S N 4.024 119.748 115.700 0.040 0.000 2.498 50 S HA 0.147 4.618 4.470 0.002 0.000 0.281 50 S C 1.486 176.085 174.600 -0.002 0.000 1.265 50 S CA -0.485 57.732 58.200 0.027 0.000 1.071 50 S CB -0.048 63.186 63.200 0.056 0.000 0.894 50 S HN 0.489 nan 8.310 nan 0.000 0.491 51 I N 3.458 123.995 120.570 -0.054 0.000 2.512 51 I HA 0.167 4.338 4.170 0.002 0.000 0.247 51 I C 1.225 177.280 176.117 -0.103 0.000 1.094 51 I CA 0.602 61.852 61.300 -0.082 0.000 1.427 51 I CB -1.163 36.745 38.000 -0.154 0.000 1.149 51 I HN 0.542 nan 8.210 nan 0.000 0.438 52 S N 0.366 115.945 115.700 -0.202 0.000 2.561 52 S HA 0.293 4.764 4.470 0.002 0.000 0.303 52 S C 0.491 175.048 174.600 -0.072 0.000 1.110 52 S CA -0.527 57.594 58.200 -0.132 0.000 1.034 52 S CB 1.833 64.891 63.200 -0.236 0.000 1.010 52 S HN 0.248 nan 8.310 nan 0.000 0.482 53 Q N 2.320 122.111 119.800 -0.015 0.000 2.311 53 Q HA 0.147 4.488 4.340 0.002 0.000 0.203 53 Q C 0.001 175.992 176.000 -0.016 0.000 0.954 53 Q CA 0.609 56.408 55.803 -0.007 0.000 0.885 53 Q CB 0.304 29.046 28.738 0.007 0.000 0.963 53 Q HN 0.697 nan 8.270 nan 0.000 0.471 54 c N -0.390 118.214 118.600 0.006 0.000 2.947 54 c HA 0.557 5.129 4.570 0.002 0.000 0.401 54 c C -1.319 172.820 174.090 0.082 0.000 1.019 54 c CA -0.625 55.715 56.329 0.018 0.000 1.230 54 c CB 1.339 43.853 42.510 0.005 0.000 1.644 54 c HN 0.153 nan 8.230 nan 0.000 0.523 55 S N 3.998 119.780 115.700 0.137 0.000 2.647 55 S HA 0.516 4.987 4.470 0.002 0.000 0.300 55 S C -0.785 173.989 174.600 0.290 0.000 1.129 55 S CA -0.230 58.118 58.200 0.246 0.000 1.029 55 S CB 1.319 64.749 63.200 0.383 0.000 1.007 55 S HN 0.830 nan 8.310 nan 0.000 0.484 56 Q N 3.153 123.080 119.800 0.212 0.000 2.810 56 Q HA 0.375 4.717 4.340 0.002 0.000 0.236 56 Q C -0.166 175.956 176.000 0.204 0.000 1.278 56 Q CA -0.263 55.658 55.803 0.196 0.000 1.065 56 Q CB 0.500 29.300 28.738 0.104 0.000 1.364 56 Q HN 0.804 nan 8.270 nan 0.000 0.570 57 T N -3.421 111.311 114.554 0.297 0.000 2.677 57 T HA 0.350 4.701 4.350 0.002 0.000 0.305 57 T C -0.095 174.606 174.700 0.002 0.000 1.569 57 T CA -0.831 61.342 62.100 0.121 0.000 0.984 57 T CB 0.379 69.273 68.868 0.044 0.000 1.629 57 T HN 0.272 nan 8.240 nan 0.000 0.494 58 L N 1.037 121.986 121.223 -0.457 0.000 2.857 58 L HA 0.458 4.799 4.340 0.002 0.000 0.249 58 L C 0.762 176.503 176.870 -1.881 0.000 1.172 58 L CA -0.238 53.839 54.840 -1.273 0.000 0.980 58 L CB 0.269 41.902 42.059 -0.711 0.000 1.299 58 L HN 0.918 nan 8.230 nan 0.000 0.535 59 S N -1.548 113.400 115.700 -1.254 0.000 2.685 59 S HA 0.674 5.145 4.470 0.002 0.000 0.282 59 S C -1.400 173.010 174.600 -0.318 0.000 1.159 59 S CA -0.633 56.970 58.200 -0.994 0.000 0.833 59 S CB 2.639 65.386 63.200 -0.756 0.000 1.151 59 S HN 0.070 nan 8.310 nan 0.000 0.485 60 Y N 0.566 120.696 120.300 -0.283 0.000 2.314 60 Y HA 0.320 4.872 4.550 0.002 0.000 0.317 60 Y C -1.698 174.126 175.900 -0.126 0.000 1.234 60 Y CA -0.507 57.557 58.100 -0.060 0.000 1.111 60 Y CB 1.387 39.937 38.460 0.151 0.000 1.283 60 Y HN 0.897 nan 8.280 nan 0.000 0.418 61 D N 6.181 126.265 120.400 -0.526 0.000 2.359 61 D HA 0.140 4.781 4.640 0.002 0.000 0.250 61 D C 0.222 176.455 176.300 -0.111 0.000 1.264 61 D CA 0.488 54.297 54.000 -0.318 0.000 0.911 61 D CB 0.764 41.348 40.800 -0.360 0.000 1.056 61 D HN 0.791 nan 8.370 nan 0.000 0.499 62 L N 3.209 124.495 121.223 0.106 0.000 2.628 62 L HA 0.015 4.357 4.340 0.002 0.000 0.229 62 L C 2.018 178.953 176.870 0.109 0.000 1.137 62 L CA -0.076 54.889 54.840 0.208 0.000 0.909 62 L CB -0.031 42.187 42.059 0.266 0.000 1.137 62 L HN 0.349 nan 8.230 nan 0.000 0.470 63 T N 0.836 115.386 114.554 -0.006 0.000 2.544 63 T HA -0.337 4.014 4.350 0.002 0.000 0.264 63 T C 2.108 176.777 174.700 -0.052 0.000 1.096 63 T CA 1.944 63.953 62.100 -0.152 0.000 1.181 63 T CB -0.247 68.504 68.868 -0.195 0.000 0.864 63 T HN 0.511 nan 8.240 nan 0.000 0.415 64 A N 1.020 123.828 122.820 -0.020 0.000 2.009 64 A HA -0.126 4.195 4.320 0.002 0.000 0.222 64 A C 2.265 179.869 177.584 0.034 0.000 1.175 64 A CA 2.096 54.139 52.037 0.010 0.000 0.651 64 A CB -0.998 18.009 19.000 0.012 0.000 0.815 64 A HN 0.649 nan 8.150 nan 0.000 0.459 65 V N -3.140 116.795 119.914 0.036 0.000 3.342 65 V HA 0.314 4.435 4.120 0.002 0.000 0.322 65 V C 0.656 176.712 176.094 -0.064 0.000 1.370 65 V CA 0.865 63.176 62.300 0.019 0.000 1.170 65 V CB -0.969 30.870 31.823 0.028 0.000 1.101 65 V HN 0.695 nan 8.190 nan 0.000 0.442 66 T N -3.304 111.232 114.554 -0.028 0.000 4.047 66 T HA 0.390 4.741 4.350 0.002 0.000 0.286 66 T C 0.545 175.367 174.700 0.204 0.000 0.945 66 T CA -0.214 61.835 62.100 -0.085 0.000 1.079 66 T CB -0.401 68.336 68.868 -0.217 0.000 1.094 66 T HN 0.224 nan 8.240 nan 0.000 0.492 67 L N 1.497 122.851 121.223 0.219 0.000 2.622 67 L HA 0.160 4.501 4.340 0.002 0.000 0.233 67 L C 1.258 178.386 176.870 0.431 0.000 1.156 67 L CA 0.946 55.997 54.840 0.352 0.000 0.866 67 L CB -0.118 42.065 42.059 0.207 0.000 0.980 67 L HN 0.524 nan 8.230 nan 0.000 0.448 68 D N -0.810 119.797 120.400 0.344 0.000 2.772 68 D HA -0.009 4.633 4.640 0.002 0.000 0.272 68 D C 1.376 177.811 176.300 0.225 0.000 1.314 68 D CA -0.295 53.897 54.000 0.320 0.000 0.835 68 D CB 0.402 41.344 40.800 0.235 0.000 1.080 68 D HN 0.083 nan 8.370 nan 0.000 0.482 69 L N -0.010 121.290 121.223 0.130 0.000 2.109 69 L HA 0.018 4.359 4.340 0.002 0.000 0.207 69 L C 1.243 177.827 176.870 -0.476 0.000 1.086 69 L CA 1.527 56.241 54.840 -0.210 0.000 0.760 69 L CB -0.561 41.146 42.059 -0.587 0.000 0.910 69 L HN 0.003 nan 8.230 nan 0.000 0.437 70 Y N -1.611 118.552 120.300 -0.228 0.000 2.578 70 Y HA 0.061 4.612 4.550 0.001 0.000 0.297 70 Y C 1.151 176.726 175.900 -0.541 0.000 1.176 70 Y CA 0.393 58.243 58.100 -0.416 0.000 1.315 70 Y CB -0.291 37.867 38.460 -0.502 0.000 1.031 70 Y HN 0.268 nan 8.280 nan 0.000 0.524 71 H N -1.118 117.966 119.070 0.023 0.000 2.637 71 H HA 0.382 4.939 4.556 0.001 0.000 0.245 71 H C 0.147 175.445 175.328 -0.050 0.000 1.190 71 H CA 0.193 56.241 56.048 0.000 0.000 0.934 71 H CB 0.377 30.161 29.762 0.038 0.000 1.950 71 H HN 0.238 nan 8.280 nan 0.000 0.614 72 S N -0.575 115.092 115.700 -0.054 0.000 2.794 72 S HA 0.294 4.765 4.470 0.002 0.000 0.299 72 S C 0.338 174.829 174.600 -0.182 0.000 1.179 72 S CA -0.876 57.247 58.200 -0.127 0.000 0.838 72 S CB 1.963 65.032 63.200 -0.219 0.000 1.206 72 S HN 0.061 nan 8.310 nan 0.000 0.523 73 N N 0.493 119.077 118.700 -0.193 0.000 2.235 73 N HA 0.358 5.100 4.740 0.002 0.000 0.209 73 N C 0.743 176.097 175.510 -0.260 0.000 1.122 73 N CA 0.961 53.915 53.050 -0.160 0.000 0.845 73 N CB 0.455 38.940 38.487 -0.003 0.000 1.004 73 N HN 1.102 nan 8.380 nan 0.000 0.499 74 G N 0.213 108.774 108.800 -0.397 0.000 2.631 74 G HA2 -0.199 3.762 3.960 0.002 0.000 0.504 74 G HA3 -0.199 3.762 3.960 0.002 0.000 0.504 74 G C -1.511 173.079 174.900 -0.516 0.000 1.306 74 G CA -0.795 44.044 45.100 -0.435 0.000 0.897 74 G HN 0.160 nan 8.290 nan 0.000 0.520 75 Y N -0.697 119.530 120.300 -0.122 0.000 2.698 75 Y HA 0.904 5.456 4.550 0.003 0.000 0.332 75 Y C 0.684 176.625 175.900 0.068 0.000 1.119 75 Y CA -1.087 57.007 58.100 -0.010 0.000 1.109 75 Y CB 1.643 40.133 38.460 0.050 0.000 1.308 75 Y HN 0.605 nan 8.280 nan 0.000 0.499 76 R N 0.767 121.429 120.500 0.270 0.000 2.621 76 R HA 0.845 5.187 4.340 0.002 0.000 0.284 76 R C -1.499 174.990 176.300 0.316 0.000 0.998 76 R CA -1.071 55.185 56.100 0.260 0.000 0.895 76 R CB 2.056 32.420 30.300 0.107 0.000 1.195 76 R HN 0.817 nan 8.270 nan 0.000 0.450 77 A N 2.926 126.010 122.820 0.439 0.000 2.401 77 A HA 0.815 5.137 4.320 0.002 0.000 0.310 77 A C -0.663 177.083 177.584 0.270 0.000 1.075 77 A CA -0.849 51.392 52.037 0.340 0.000 0.746 77 A CB 1.700 20.773 19.000 0.123 0.000 1.277 77 A HN 0.786 nan 8.150 nan 0.000 0.425 78 R N 0.149 120.735 120.500 0.143 0.000 2.771 78 R HA 0.865 5.206 4.340 0.002 0.000 0.274 78 R C -1.844 174.466 176.300 0.017 0.000 0.987 78 R CA -0.737 55.343 56.100 -0.032 0.000 0.908 78 R CB 1.823 31.856 30.300 -0.445 0.000 1.213 78 R HN 0.414 nan 8.270 nan 0.000 0.468 79 V N 1.241 121.213 119.914 0.097 0.000 2.925 79 V HA 0.658 4.780 4.120 0.002 0.000 0.311 79 V C -0.762 175.329 176.094 -0.006 0.000 1.104 79 V CA -0.969 61.297 62.300 -0.056 0.000 0.954 79 V CB 1.992 33.463 31.823 -0.587 0.000 1.022 79 V HN 0.969 nan 8.190 nan 0.000 0.427 80 R N 2.437 122.803 120.500 -0.222 0.000 2.740 80 R HA 0.922 5.264 4.340 0.002 0.000 0.273 80 R C -0.854 175.312 176.300 -0.224 0.000 0.998 80 R CA -0.634 55.230 56.100 -0.393 0.000 0.900 80 R CB 2.107 31.750 30.300 -1.096 0.000 1.223 80 R HN 0.855 nan 8.270 nan 0.000 0.466 81 A N 1.686 124.417 122.820 -0.148 0.000 2.327 81 A HA 0.592 4.913 4.320 0.002 0.000 0.283 81 A C -0.033 177.414 177.584 -0.229 0.000 1.127 81 A CA -0.456 51.462 52.037 -0.199 0.000 0.810 81 A CB 0.973 19.913 19.000 -0.099 0.000 1.066 81 A HN 0.894 nan 8.150 nan 0.000 0.492 82 V N -0.168 119.583 119.914 -0.271 0.000 2.638 82 V HA 0.804 4.925 4.120 0.002 0.000 0.306 82 V C -1.434 174.557 176.094 -0.172 0.000 1.052 82 V CA -0.706 61.493 62.300 -0.168 0.000 0.885 82 V CB 1.921 33.665 31.823 -0.130 0.000 0.999 82 V HN 0.800 nan 8.190 nan 0.000 0.424 83 D N 2.780 123.101 120.400 -0.132 0.000 2.616 83 D HA 0.620 5.262 4.640 0.002 0.000 0.238 83 D C 0.530 176.771 176.300 -0.099 0.000 1.354 83 D CA 1.299 55.231 54.000 -0.114 0.000 0.970 83 D CB 1.658 42.392 40.800 -0.109 0.000 1.369 83 D HN 1.457 nan 8.370 nan 0.000 0.585 84 G N 3.044 111.796 108.800 -0.080 0.000 2.556 84 G HA2 -0.268 3.693 3.960 0.002 0.000 0.283 84 G HA3 -0.268 3.693 3.960 0.002 0.000 0.283 84 G C 0.675 175.524 174.900 -0.085 0.000 1.177 84 G CA 0.564 45.620 45.100 -0.072 0.000 0.978 84 G HN 1.252 nan 8.290 nan 0.000 0.554 85 S N 0.912 116.551 115.700 -0.103 0.000 2.573 85 S HA 0.484 4.955 4.470 0.002 0.000 0.244 85 S C 0.665 175.117 174.600 -0.248 0.000 0.984 85 S CA 0.656 58.777 58.200 -0.132 0.000 1.001 85 S CB -0.166 62.973 63.200 -0.102 0.000 0.788 85 S HN 1.069 nan 8.310 nan 0.000 0.456 86 R N 0.264 120.605 120.500 -0.264 0.000 2.803 86 R HA 0.738 5.080 4.340 0.002 0.000 0.276 86 R C -1.450 174.635 176.300 -0.359 0.000 0.978 86 R CA -0.796 55.070 56.100 -0.390 0.000 0.939 86 R CB 0.710 30.872 30.300 -0.231 0.000 1.179 86 R HN 0.489 nan 8.270 nan 0.000 0.472 87 H N -1.406 117.567 119.070 -0.162 0.000 2.996 87 H HA 0.376 4.933 4.556 0.002 0.000 0.368 87 H C -0.679 174.507 175.328 -0.237 0.000 1.185 87 H CA -1.006 54.906 56.048 -0.227 0.000 1.160 87 H CB 1.053 30.636 29.762 -0.297 0.000 1.820 87 H HN 0.830 nan 8.280 nan 0.000 0.547 88 S N 1.535 117.178 115.700 -0.096 0.000 2.617 88 S HA 0.147 4.618 4.470 0.002 0.000 0.259 88 S C 0.144 174.615 174.600 -0.215 0.000 1.301 88 S CA -0.960 57.166 58.200 -0.122 0.000 0.984 88 S CB 0.527 63.667 63.200 -0.101 0.000 0.954 88 S HN 0.674 nan 8.310 nan 0.000 0.572 89 Q N -0.435 119.278 119.800 -0.146 0.000 2.443 89 Q HA 0.208 4.549 4.340 0.002 0.000 0.232 89 Q C -0.711 175.177 176.000 -0.188 0.000 1.026 89 Q CA 0.125 55.842 55.803 -0.143 0.000 0.924 89 Q CB 0.253 28.971 28.738 -0.033 0.000 1.256 89 Q HN 0.781 nan 8.270 nan 0.000 0.519 90 W N 0.258 121.473 121.300 -0.141 0.000 2.202 90 W HA 0.186 4.848 4.660 0.003 0.000 0.332 90 W C 0.209 176.644 176.519 -0.140 0.000 1.263 90 W CA -0.083 57.147 57.345 -0.193 0.000 1.223 90 W CB 0.906 30.176 29.460 -0.317 0.000 1.128 90 W HN 0.200 nan 8.180 nan 0.000 0.573 91 T N 2.984 117.635 114.554 0.161 0.000 2.833 91 T HA 0.376 4.727 4.350 0.002 0.000 0.297 91 T C -0.344 174.408 174.700 0.086 0.000 1.015 91 T CA -0.690 61.467 62.100 0.095 0.000 0.963 91 T CB 0.223 69.133 68.868 0.069 0.000 0.955 91 T HN 0.297 nan 8.240 nan 0.000 0.449 92 V N 1.724 121.690 119.914 0.086 0.000 2.837 92 V HA 0.782 4.903 4.120 0.002 0.000 0.310 92 V C 0.733 176.926 176.094 0.165 0.000 1.059 92 V CA -1.089 61.282 62.300 0.118 0.000 1.004 92 V CB 0.906 32.811 31.823 0.137 0.000 1.045 92 V HN 0.897 nan 8.190 nan 0.000 0.465 93 T N 0.307 114.987 114.554 0.210 0.000 2.932 93 T HA 0.128 4.479 4.350 0.002 0.000 0.312 93 T C 0.829 175.659 174.700 0.217 0.000 1.071 93 T CA 0.737 62.980 62.100 0.238 0.000 1.128 93 T CB -0.288 68.770 68.868 0.317 0.000 0.984 93 T HN 0.786 nan 8.240 nan 0.000 0.549 94 N N 0.886 119.707 118.700 0.202 0.000 2.244 94 N HA -0.015 4.727 4.740 0.002 0.000 0.183 94 N C 0.729 176.324 175.510 0.140 0.000 1.016 94 N CA 1.057 54.200 53.050 0.155 0.000 0.866 94 N CB 0.101 38.668 38.487 0.134 0.000 0.980 94 N HN 0.901 nan 8.380 nan 0.000 0.430 95 T N -2.172 112.482 114.554 0.167 0.000 2.916 95 T HA 0.326 4.677 4.350 0.002 0.000 0.292 95 T C -0.402 174.387 174.700 0.148 0.000 1.055 95 T CA -0.996 61.180 62.100 0.127 0.000 1.009 95 T CB 2.565 71.501 68.868 0.113 0.000 1.118 95 T HN -0.043 nan 8.240 nan 0.000 0.497 96 R N 1.507 122.037 120.500 0.049 0.000 2.370 96 R HA 0.296 4.637 4.340 0.002 0.000 0.309 96 R C -0.699 175.631 176.300 0.050 0.000 1.059 96 R CA -0.642 55.462 56.100 0.007 0.000 0.981 96 R CB -0.061 30.109 30.300 -0.216 0.000 0.972 96 R HN 0.629 nan 8.270 nan 0.000 0.437 97 F N 5.131 125.020 119.950 -0.102 0.000 2.506 97 F HA 0.197 4.726 4.527 0.004 0.000 0.371 97 F C -0.250 175.379 175.800 -0.284 0.000 1.078 97 F CA 0.186 58.019 58.000 -0.278 0.000 1.195 97 F CB 0.535 39.057 39.000 -0.797 0.000 1.099 97 F HN 0.640 nan 8.300 nan 0.000 0.548 98 S N 4.270 119.565 115.700 -0.674 0.000 2.840 98 S HA 0.363 4.835 4.470 0.002 0.000 0.307 98 S C 0.238 174.394 174.600 -0.740 0.000 1.180 98 S CA -0.163 57.625 58.200 -0.686 0.000 0.846 98 S CB 0.973 63.951 63.200 -0.370 0.000 1.233 98 S HN 0.680 nan 8.310 nan 0.000 0.548 99 V N 1.304 120.895 119.914 -0.539 0.000 2.720 99 V HA -0.082 4.040 4.120 0.002 0.000 0.256 99 V C 1.307 177.325 176.094 -0.127 0.000 1.082 99 V CA 2.419 64.506 62.300 -0.355 0.000 1.101 99 V CB -1.231 30.479 31.823 -0.188 0.000 0.693 99 V HN 0.816 nan 8.190 nan 0.000 0.479 100 D N 0.171 120.490 120.400 -0.135 0.000 2.219 100 D HA -0.104 4.538 4.640 0.002 0.000 0.205 100 D C 1.721 178.018 176.300 -0.005 0.000 0.970 100 D CA 1.060 55.033 54.000 -0.045 0.000 0.851 100 D CB -0.080 40.690 40.800 -0.051 0.000 0.943 100 D HN 0.617 nan 8.370 nan 0.000 0.488 101 E N 0.137 120.328 120.200 -0.014 0.000 2.394 101 E HA 0.134 4.486 4.350 0.002 0.000 0.191 101 E C -0.539 176.193 176.600 0.219 0.000 1.044 101 E CA -0.142 56.342 56.400 0.140 0.000 0.939 101 E CB 1.003 30.876 29.700 0.289 0.000 1.089 101 E HN -0.036 nan 8.360 nan 0.000 0.456 102 V N 1.487 121.480 119.914 0.132 0.000 2.394 102 V HA 0.123 4.244 4.120 0.002 0.000 0.282 102 V C 0.369 176.571 176.094 0.181 0.000 1.031 102 V CA -0.494 61.927 62.300 0.202 0.000 0.881 102 V CB 1.750 33.699 31.823 0.211 0.000 0.982 102 V HN 0.090 nan 8.190 nan 0.000 0.451 103 T N 7.130 121.806 114.554 0.204 0.000 2.761 103 T HA 0.429 4.780 4.350 0.002 0.000 0.296 103 T C 0.084 174.877 174.700 0.155 0.000 0.934 103 T CA -0.149 62.038 62.100 0.146 0.000 1.091 103 T CB 0.100 69.057 68.868 0.147 0.000 0.896 103 T HN 0.338 nan 8.240 nan 0.000 0.515 104 L N 4.212 125.482 121.223 0.078 0.000 2.397 104 L HA 0.522 4.863 4.340 0.002 0.000 0.271 104 L C 1.063 177.979 176.870 0.076 0.000 1.148 104 L CA -0.442 54.455 54.840 0.096 0.000 0.825 104 L CB 0.297 42.341 42.059 -0.025 0.000 1.117 104 L HN 0.755 nan 8.230 nan 0.000 0.456 105 T N -0.948 113.671 114.554 0.108 0.000 2.821 105 T HA 0.629 4.980 4.350 0.002 0.000 0.306 105 T C -0.510 174.169 174.700 -0.035 0.000 1.313 105 T CA -0.874 61.248 62.100 0.037 0.000 1.012 105 T CB 1.663 70.580 68.868 0.081 0.000 1.298 105 T HN 0.414 nan 8.240 nan 0.000 0.502 106 V N -0.603 119.275 119.914 -0.060 0.000 2.834 106 V HA 0.870 4.991 4.120 0.002 0.000 0.313 106 V C 1.422 177.479 176.094 -0.062 0.000 1.060 106 V CA -0.013 62.214 62.300 -0.123 0.000 0.989 106 V CB 0.931 32.668 31.823 -0.143 0.000 1.041 106 V HN 1.183 nan 8.190 nan 0.000 0.459 107 G N 1.542 110.295 108.800 -0.079 0.000 2.394 107 G HA2 0.324 4.285 3.960 0.002 0.000 0.215 107 G HA3 0.324 4.285 3.960 0.002 0.000 0.215 107 G C 0.568 175.460 174.900 -0.014 0.000 1.165 107 G CA 1.045 46.133 45.100 -0.020 0.000 0.784 107 G HN 1.710 nan 8.290 nan 0.000 0.535 108 S N -2.752 112.927 115.700 -0.035 0.000 2.683 108 S HA 0.456 4.927 4.470 0.002 0.000 0.264 108 S C -1.792 172.792 174.600 -0.026 0.000 1.066 108 S CA -0.572 57.620 58.200 -0.015 0.000 0.846 108 S CB 1.508 64.706 63.200 -0.003 0.000 1.114 108 S HN 0.662 nan 8.310 nan 0.000 0.476 109 V N 1.831 121.746 119.914 0.002 0.000 2.623 109 V HA 0.598 4.719 4.120 0.002 0.000 0.304 109 V C -1.060 175.042 176.094 0.014 0.000 1.054 109 V CA -0.797 61.513 62.300 0.018 0.000 0.882 109 V CB 1.709 33.575 31.823 0.072 0.000 1.002 109 V HN 0.864 nan 8.190 nan 0.000 0.424 110 N N 4.205 122.894 118.700 -0.018 0.000 2.405 110 N HA 0.782 5.524 4.740 0.002 0.000 0.299 110 N C -1.204 174.267 175.510 -0.065 0.000 1.075 110 N CA -0.428 52.601 53.050 -0.035 0.000 0.884 110 N CB 2.820 41.276 38.487 -0.053 0.000 1.194 110 N HN 0.523 nan 8.380 nan 0.000 0.491 111 L N 1.175 122.368 121.223 -0.050 0.000 2.410 111 L HA 0.480 4.821 4.340 0.002 0.000 0.270 111 L C -0.153 176.670 176.870 -0.077 0.000 0.983 111 L CA -0.575 54.219 54.840 -0.077 0.000 0.822 111 L CB 2.211 44.264 42.059 -0.011 0.000 1.285 111 L HN 0.338 nan 8.230 nan 0.000 0.409 112 E N 3.376 123.496 120.200 -0.133 0.000 2.312 112 E HA 0.596 4.947 4.350 0.002 0.000 0.267 112 E C -1.164 175.363 176.600 -0.123 0.000 0.894 112 E CA -0.881 55.459 56.400 -0.101 0.000 0.773 112 E CB 3.325 32.957 29.700 -0.113 0.000 1.241 112 E HN 0.510 nan 8.360 nan 0.000 0.432 113 I N -0.994 119.567 120.570 -0.014 0.000 2.377 113 I HA 0.505 4.676 4.170 0.002 0.000 0.293 113 I C -0.249 175.985 176.117 0.196 0.000 0.987 113 I CA -0.493 60.816 61.300 0.016 0.000 1.185 113 I CB 1.078 39.090 38.000 0.021 0.000 1.341 113 I HN 0.518 nan 8.210 nan 0.000 0.455 114 H N 3.472 122.544 119.070 0.002 0.000 3.664 114 H HA 0.324 4.881 4.556 0.002 0.000 0.282 114 H C 0.595 175.942 175.328 0.032 0.000 1.666 114 H CA -0.757 55.311 56.048 0.033 0.000 1.548 114 H CB 0.735 30.549 29.762 0.086 0.000 1.247 114 H HN 0.722 nan 8.280 nan 0.000 0.857 115 N N 0.419 119.242 118.700 0.205 0.000 2.046 115 N HA -0.097 4.644 4.740 0.002 0.000 0.190 115 N C 1.562 177.089 175.510 0.030 0.000 1.085 115 N CA 1.402 54.505 53.050 0.090 0.000 0.876 115 N CB -1.093 37.447 38.487 0.089 0.000 1.052 115 N HN 0.584 nan 8.380 nan 0.000 0.432 116 G N -1.653 107.116 108.800 -0.052 0.000 3.233 116 G HA2 0.303 4.264 3.960 0.002 0.000 0.234 116 G HA3 0.303 4.264 3.960 0.002 0.000 0.234 116 G C -0.304 174.395 174.900 -0.334 0.000 1.137 116 G CA -0.434 44.534 45.100 -0.220 0.000 0.763 116 G HN 0.219 nan 8.290 nan 0.000 0.549 117 F N -0.068 119.876 119.950 -0.011 0.000 2.492 117 F HA 0.619 5.147 4.527 0.003 0.000 0.327 117 F C 0.095 175.810 175.800 -0.143 0.000 1.079 117 F CA -1.025 56.941 58.000 -0.057 0.000 0.967 117 F CB 2.339 41.331 39.000 -0.013 0.000 1.169 117 F HN -0.233 nan 8.300 nan 0.000 0.472 118 I N 3.555 124.124 120.570 -0.001 0.000 2.410 118 I HA 0.224 4.396 4.170 0.002 0.000 0.286 118 I C -1.216 174.745 176.117 -0.260 0.000 1.009 118 I CA -0.876 60.320 61.300 -0.173 0.000 1.111 118 I CB 1.691 39.567 38.000 -0.207 0.000 1.262 118 I HN 0.302 nan 8.210 nan 0.000 0.443 119 L N 6.400 127.358 121.223 -0.442 0.000 2.319 119 L HA 0.535 4.876 4.340 0.002 0.000 0.280 119 L C 0.416 176.968 176.870 -0.531 0.000 1.099 119 L CA 0.327 54.868 54.840 -0.498 0.000 0.828 119 L CB 1.105 42.831 42.059 -0.555 0.000 1.150 119 L HN 0.595 nan 8.230 nan 0.000 0.442 120 G N 4.674 112.947 108.800 -0.878 0.000 2.530 120 G HA2 0.622 4.584 3.960 0.002 0.000 0.316 120 G HA3 0.622 4.584 3.960 0.002 0.000 0.316 120 G C -1.427 172.987 174.900 -0.810 0.000 1.298 120 G CA -0.664 43.739 45.100 -1.161 0.000 0.948 120 G HN 0.565 nan 8.290 nan 0.000 0.486 121 K N 2.487 122.673 120.400 -0.357 0.000 2.471 121 K HA 0.525 4.846 4.320 0.002 0.000 0.252 121 K C -1.151 175.398 176.600 -0.085 0.000 0.938 121 K CA -0.876 55.303 56.287 -0.181 0.000 0.796 121 K CB 2.536 34.945 32.500 -0.151 0.000 1.161 121 K HN 0.347 nan 8.250 nan 0.000 0.425 122 I N 3.355 123.871 120.570 -0.091 0.000 2.304 122 I HA 0.064 4.235 4.170 0.002 0.000 0.291 122 I C -0.017 175.992 176.117 -0.180 0.000 1.018 122 I CA -0.723 60.472 61.300 -0.174 0.000 1.260 122 I CB 1.407 39.147 38.000 -0.434 0.000 1.390 122 I HN 0.400 nan 8.210 nan 0.000 0.475 123 Q N 7.233 126.951 119.800 -0.137 0.000 2.377 123 Q HA 0.407 4.748 4.340 0.002 0.000 0.249 123 Q C -0.315 175.602 176.000 -0.140 0.000 1.005 123 Q CA -0.440 55.299 55.803 -0.107 0.000 0.912 123 Q CB 1.583 30.285 28.738 -0.060 0.000 1.223 123 Q HN 0.594 nan 8.270 nan 0.000 0.459 124 L N 5.042 126.161 121.223 -0.172 0.000 2.483 124 L HA 0.134 4.475 4.340 0.002 0.000 0.275 124 L C -1.672 175.130 176.870 -0.112 0.000 1.220 124 L CA -1.395 53.286 54.840 -0.265 0.000 0.833 124 L CB 0.022 41.878 42.059 -0.339 0.000 1.102 124 L HN 0.291 nan 8.230 nan 0.000 0.490 125 P HA 0.060 nan 4.420 nan 0.000 0.271 125 P C -1.066 176.403 177.300 0.283 0.000 1.220 125 P CA -0.028 63.153 63.100 0.136 0.000 0.768 125 P CB 0.459 32.301 31.700 0.237 0.000 0.848 126 R N 3.705 124.338 120.500 0.222 0.000 2.724 126 R HA 0.309 4.651 4.340 0.002 0.000 0.284 126 R C -1.718 174.680 176.300 0.164 0.000 1.481 126 R CA -1.456 54.773 56.100 0.215 0.000 1.652 126 R CB 0.593 30.964 30.300 0.119 0.000 1.175 126 R HN 0.512 nan 8.270 nan 0.000 0.613 127 P HA 0.060 nan 4.420 nan 0.000 0.271 127 P C 0.092 177.398 177.300 0.010 0.000 1.233 127 P CA -0.285 62.887 63.100 0.120 0.000 0.789 127 P CB 1.417 33.221 31.700 0.174 0.000 0.951 128 K N 0.266 120.667 120.400 0.002 0.000 1.973 128 K HA -0.044 4.278 4.320 0.002 0.000 0.210 128 K C 2.107 178.637 176.600 -0.117 0.000 1.045 128 K CA 1.285 57.548 56.287 -0.040 0.000 0.937 128 K CB -0.324 32.168 32.500 -0.014 0.000 0.721 128 K HN 0.368 nan 8.250 nan 0.000 0.438 129 M N 0.926 120.458 119.600 -0.113 0.000 2.413 129 M HA -0.122 4.359 4.480 0.002 0.000 0.258 129 M C 0.752 176.779 176.300 -0.455 0.000 1.081 129 M CA 0.741 55.932 55.300 -0.183 0.000 1.047 129 M CB -1.170 31.375 32.600 -0.091 0.000 1.390 129 M HN 0.032 nan 8.290 nan 0.000 0.438 130 A N 2.925 125.343 122.820 -0.671 0.000 2.404 130 A HA 0.367 4.688 4.320 0.002 0.000 0.273 130 A C -1.854 175.352 177.584 -0.630 0.000 1.144 130 A CA -1.179 50.090 52.037 -1.280 0.000 0.806 130 A CB -0.535 17.819 19.000 -1.076 0.000 1.080 130 A HN 0.163 nan 8.150 nan 0.000 0.509 131 P HA 0.174 nan 4.420 nan 0.000 0.272 131 P C 0.905 178.121 177.300 -0.140 0.000 1.223 131 P CA 0.368 63.336 63.100 -0.221 0.000 0.784 131 P CB 1.130 32.756 31.700 -0.122 0.000 0.923 132 A N 3.109 125.886 122.820 -0.073 0.000 1.873 132 A HA -0.289 4.032 4.320 0.002 0.000 0.218 132 A C 2.121 179.710 177.584 0.009 0.000 1.193 132 A CA 2.142 54.164 52.037 -0.026 0.000 0.629 132 A CB -1.494 17.495 19.000 -0.018 0.000 0.826 132 A HN 0.556 nan 8.150 nan 0.000 0.447 133 Q N 0.476 120.283 119.800 0.013 0.000 2.268 133 Q HA -0.127 4.214 4.340 0.002 0.000 0.210 133 Q C -0.335 175.727 176.000 0.104 0.000 0.988 133 Q CA 1.441 57.268 55.803 0.041 0.000 0.883 133 Q CB -0.285 28.464 28.738 0.018 0.000 0.911 133 Q HN 0.604 nan 8.270 nan 0.000 0.430 134 D N 0.016 120.493 120.400 0.128 0.000 2.540 134 D HA 0.130 4.771 4.640 0.002 0.000 0.251 134 D C -0.700 175.767 176.300 0.277 0.000 1.159 134 D CA 0.013 54.148 54.000 0.225 0.000 0.974 134 D CB 0.619 41.634 40.800 0.358 0.000 0.996 134 D HN -0.064 nan 8.370 nan 0.000 0.512 135 T N -0.115 114.568 114.554 0.215 0.000 2.899 135 T HA 0.073 4.425 4.350 0.002 0.000 0.284 135 T C 1.262 176.093 174.700 0.218 0.000 1.004 135 T CA -0.373 61.881 62.100 0.256 0.000 1.043 135 T CB 0.773 69.726 68.868 0.141 0.000 1.013 135 T HN 0.309 nan 8.240 nan 0.000 0.518 136 Y N 2.291 122.576 120.300 -0.025 0.000 2.081 136 Y HA -0.228 4.323 4.550 0.002 0.000 0.280 136 Y C 2.205 178.021 175.900 -0.141 0.000 1.163 136 Y CA 2.392 60.243 58.100 -0.416 0.000 1.135 136 Y CB -0.003 38.187 38.460 -0.451 0.000 0.970 136 Y HN 0.799 nan 8.280 nan 0.000 0.498 137 E N -0.438 119.875 120.200 0.188 0.000 2.085 137 E HA -0.235 4.116 4.350 0.002 0.000 0.194 137 E C 2.458 179.042 176.600 -0.026 0.000 0.994 137 E CA 1.482 57.948 56.400 0.109 0.000 0.801 137 E CB -0.621 29.127 29.700 0.078 0.000 0.743 137 E HN 0.375 nan 8.360 nan 0.000 0.453 138 S N -0.236 115.446 115.700 -0.029 0.000 2.382 138 S HA -0.118 4.354 4.470 0.002 0.000 0.228 138 S C 1.751 176.258 174.600 -0.156 0.000 1.027 138 S CA 0.926 59.090 58.200 -0.058 0.000 0.991 138 S CB -0.094 63.116 63.200 0.015 0.000 0.823 138 S HN 0.112 nan 8.310 nan 0.000 0.469 139 I N 0.119 120.517 120.570 -0.288 0.000 2.339 139 I HA 0.155 4.327 4.170 0.002 0.000 0.245 139 I C 0.340 176.029 176.117 -0.712 0.000 1.096 139 I CA 0.807 61.761 61.300 -0.578 0.000 1.408 139 I CB -1.254 36.207 38.000 -0.898 0.000 1.092 139 I HN 0.260 nan 8.210 nan 0.000 0.423 140 F N 1.537 121.302 119.950 -0.309 0.000 2.334 140 F HA 0.176 4.704 4.527 0.002 0.000 0.343 140 F C 1.737 177.403 175.800 -0.223 0.000 1.136 140 F CA -0.507 57.337 58.000 -0.261 0.000 1.237 140 F CB 0.349 39.141 39.000 -0.347 0.000 1.525 140 F HN -0.076 nan 8.300 nan 0.000 0.528 141 S N -0.558 115.011 115.700 -0.220 0.000 2.402 141 S HA -0.038 4.433 4.470 0.002 0.000 0.229 141 S C 0.521 174.724 174.600 -0.661 0.000 1.021 141 S CA 0.781 58.701 58.200 -0.468 0.000 0.974 141 S CB -0.268 62.514 63.200 -0.697 0.000 0.800 141 S HN 0.402 nan 8.310 nan 0.000 0.484 142 H N -0.839 118.083 119.070 -0.246 0.000 2.797 142 H HA 0.457 5.015 4.556 0.003 0.000 0.372 142 H C -0.377 174.645 175.328 -0.511 0.000 1.168 142 H CA -1.238 54.447 56.048 -0.606 0.000 1.163 142 H CB 0.713 29.709 29.762 -1.276 0.000 1.778 142 H HN 0.153 nan 8.280 nan 0.000 0.551 143 F N -1.617 118.424 119.950 0.152 0.000 3.043 143 F HA -0.229 4.298 4.527 -0.000 0.000 0.290 143 F C 0.378 176.155 175.800 -0.039 0.000 0.844 143 F CA -0.093 57.934 58.000 0.044 0.000 1.184 143 F CB -2.162 36.859 39.000 0.036 0.000 1.246 143 F HN 0.336 nan 8.300 nan 0.000 0.536 144 R N 1.471 122.008 120.500 0.061 0.000 2.298 144 R HA 0.519 4.861 4.340 0.002 0.000 0.310 144 R C 0.513 176.633 176.300 -0.299 0.000 1.068 144 R CA -0.135 55.899 56.100 -0.110 0.000 0.957 144 R CB 1.147 31.447 30.300 -0.000 0.000 1.003 144 R HN 0.431 nan 8.270 nan 0.000 0.454 145 E N 2.056 121.909 120.200 -0.578 0.000 2.423 145 E HA 0.447 4.799 4.350 0.002 0.000 0.269 145 E C -1.228 174.715 176.600 -1.096 0.000 0.948 145 E CA -0.963 55.080 56.400 -0.595 0.000 0.802 145 E CB 2.095 31.634 29.700 -0.268 0.000 1.339 145 E HN 0.362 nan 8.360 nan 0.000 0.445 146 Y N -0.255 119.989 120.300 -0.093 0.000 2.482 146 Y HA 0.223 4.774 4.550 0.002 0.000 0.334 146 Y C -0.379 175.425 175.900 -0.160 0.000 1.091 146 Y CA -1.052 56.955 58.100 -0.155 0.000 1.027 146 Y CB 1.822 40.192 38.460 -0.150 0.000 1.306 146 Y HN 0.222 nan 8.280 nan 0.000 0.446 147 E N 3.617 123.768 120.200 -0.083 0.000 2.216 147 E HA 0.538 4.889 4.350 0.002 0.000 0.279 147 E C -0.800 175.821 176.600 0.035 0.000 0.997 147 E CA -0.385 56.005 56.400 -0.018 0.000 0.817 147 E CB 2.141 31.834 29.700 -0.011 0.000 1.096 147 E HN 0.569 nan 8.360 nan 0.000 0.393 148 I N 1.129 121.757 120.570 0.097 0.000 2.569 148 I HA 0.510 4.681 4.170 0.002 0.000 0.296 148 I C -0.340 175.855 176.117 0.130 0.000 1.028 148 I CA -1.009 60.332 61.300 0.068 0.000 1.082 148 I CB 2.027 39.883 38.000 -0.241 0.000 1.264 148 I HN 0.377 nan 8.210 nan 0.000 0.429 149 A N 6.713 129.593 122.820 0.100 0.000 2.343 149 A HA 0.877 5.198 4.320 0.002 0.000 0.316 149 A C -1.019 176.586 177.584 0.035 0.000 1.104 149 A CA -0.385 51.569 52.037 -0.138 0.000 0.768 149 A CB 0.824 19.460 19.000 -0.606 0.000 1.213 149 A HN 0.529 nan 8.150 nan 0.000 0.456 150 I N 1.529 122.151 120.570 0.087 0.000 2.436 150 I HA 0.536 4.707 4.170 0.002 0.000 0.289 150 I C 0.184 176.318 176.117 0.029 0.000 1.010 150 I CA -0.196 61.188 61.300 0.141 0.000 1.098 150 I CB 1.931 40.042 38.000 0.184 0.000 1.266 150 I HN 0.752 nan 8.210 nan 0.000 0.434 151 R N 5.229 125.682 120.500 -0.078 0.000 2.637 151 R HA 0.647 4.988 4.340 0.002 0.000 0.291 151 R C -0.980 175.079 176.300 -0.402 0.000 0.963 151 R CA -0.768 55.077 56.100 -0.425 0.000 0.901 151 R CB 1.311 31.210 30.300 -0.668 0.000 1.160 151 R HN 0.526 nan 8.270 nan 0.000 0.457 152 K N 2.368 122.477 120.400 -0.484 0.000 2.130 152 K HA 0.500 4.821 4.320 0.002 0.000 0.268 152 K C -1.126 175.248 176.600 -0.376 0.000 0.983 152 K CA -0.848 55.088 56.287 -0.585 0.000 0.893 152 K CB 2.153 34.343 32.500 -0.516 0.000 1.066 152 K HN 0.221 nan 8.250 nan 0.000 0.450 153 V N 2.881 122.600 119.914 -0.326 0.000 2.777 153 V HA 0.244 4.365 4.120 0.002 0.000 0.306 153 V C -2.478 173.534 176.094 -0.136 0.000 1.112 153 V CA -2.151 60.042 62.300 -0.178 0.000 0.917 153 V CB 1.718 33.474 31.823 -0.112 0.000 1.018 153 V HN 0.671 nan 8.190 nan 0.000 0.426 154 P HA 0.493 nan 4.420 nan 0.000 0.269 154 P C 0.321 177.553 177.300 -0.114 0.000 1.211 154 P CA 0.689 63.739 63.100 -0.082 0.000 0.781 154 P CB 0.581 32.247 31.700 -0.057 0.000 0.877 155 G N -0.331 108.411 108.800 -0.096 0.000 2.359 155 G HA2 0.200 4.161 3.960 0.002 0.000 0.293 155 G HA3 0.200 4.161 3.960 0.002 0.000 0.293 155 G C -1.808 173.040 174.900 -0.087 0.000 1.300 155 G CA -0.700 44.333 45.100 -0.112 0.000 0.888 155 G HN 0.371 nan 8.290 nan 0.000 0.541 156 Q N -0.944 118.799 119.800 -0.094 0.000 2.166 156 Q HA 0.462 4.803 4.340 0.002 0.000 0.226 156 Q C -0.550 175.415 176.000 -0.059 0.000 0.989 156 Q CA -0.782 54.994 55.803 -0.045 0.000 0.966 156 Q CB 1.376 30.093 28.738 -0.036 0.000 1.173 156 Q HN 0.457 nan 8.270 nan 0.000 0.509 157 F N 2.195 122.030 119.950 -0.191 0.000 2.661 157 F HA 0.082 4.610 4.527 0.002 0.000 0.356 157 F C 0.014 175.610 175.800 -0.341 0.000 1.244 157 F CA -0.092 57.750 58.000 -0.264 0.000 1.290 157 F CB -0.027 38.919 39.000 -0.089 0.000 1.677 157 F HN 0.292 nan 8.300 nan 0.000 0.649 158 T N -0.664 113.508 114.554 -0.635 0.000 2.907 158 T HA 0.684 5.035 4.350 0.002 0.000 0.292 158 T C -0.890 173.268 174.700 -0.903 0.000 1.043 158 T CA -0.620 61.178 62.100 -0.503 0.000 1.003 158 T CB 1.881 70.624 68.868 -0.208 0.000 1.084 158 T HN 0.061 nan 8.240 nan 0.000 0.483 159 F N -0.129 119.668 119.950 -0.256 0.000 2.576 159 F HA 0.623 5.151 4.527 0.002 0.000 0.313 159 F C 0.433 176.063 175.800 -0.283 0.000 1.078 159 F CA -0.912 56.882 58.000 -0.343 0.000 0.921 159 F CB 2.473 41.135 39.000 -0.562 0.000 1.232 159 F HN 0.580 nan 8.300 nan 0.000 0.459 160 T N 0.606 115.131 114.554 -0.048 0.000 2.829 160 T HA 0.429 4.780 4.350 0.002 0.000 0.282 160 T C -0.984 173.677 174.700 -0.065 0.000 0.990 160 T CA -0.585 61.531 62.100 0.025 0.000 1.028 160 T CB 0.430 69.334 68.868 0.060 0.000 0.951 160 T HN 0.390 nan 8.240 nan 0.000 0.460 161 H N 1.417 120.525 119.070 0.063 0.000 2.457 161 H HA 0.648 5.205 4.556 0.002 0.000 0.335 161 H C 0.027 175.386 175.328 0.051 0.000 1.115 161 H CA -0.664 55.419 56.048 0.057 0.000 1.219 161 H CB 1.154 30.945 29.762 0.047 0.000 1.471 161 H HN 0.382 nan 8.280 nan 0.000 0.491 162 K N 1.787 122.275 120.400 0.147 0.000 2.469 162 K HA 0.469 4.790 4.320 0.002 0.000 0.254 162 K C -1.233 175.399 176.600 0.054 0.000 0.939 162 K CA -1.174 55.161 56.287 0.082 0.000 0.812 162 K CB 1.640 34.166 32.500 0.043 0.000 1.301 162 K HN 0.414 nan 8.250 nan 0.000 0.433 163 K N 3.077 123.500 120.400 0.037 0.000 2.358 163 K HA 0.363 4.684 4.320 0.002 0.000 0.260 163 K C -1.269 175.334 176.600 0.004 0.000 0.956 163 K CA -0.648 55.649 56.287 0.016 0.000 0.834 163 K CB 1.273 33.781 32.500 0.013 0.000 1.102 163 K HN 0.392 nan 8.250 nan 0.000 0.431 164 V N 0.699 120.615 119.914 0.004 0.000 3.046 164 V HA 0.642 4.763 4.120 0.002 0.000 0.316 164 V C -0.142 175.963 176.094 0.018 0.000 1.104 164 V CA -0.720 61.596 62.300 0.027 0.000 1.006 164 V CB 2.049 33.927 31.823 0.092 0.000 1.058 164 V HN 0.779 nan 8.190 nan 0.000 0.440 165 K N -0.599 119.782 120.400 -0.033 0.000 2.536 165 K HA 0.431 4.753 4.320 0.002 0.000 0.203 165 K C -0.482 176.168 176.600 0.083 0.000 1.063 165 K CA -0.190 56.067 56.287 -0.050 0.000 1.063 165 K CB 0.328 32.751 32.500 -0.130 0.000 0.843 165 K HN 0.891 nan 8.250 nan 0.000 0.521 166 H N -0.429 118.772 119.070 0.218 0.000 2.821 166 H HA 0.160 4.717 4.556 0.001 0.000 0.373 166 H C -0.047 175.450 175.328 0.281 0.000 1.165 166 H CA -0.804 55.376 56.048 0.219 0.000 1.154 166 H CB 2.335 32.183 29.762 0.143 0.000 1.765 166 H HN -0.085 nan 8.280 nan 0.000 0.549 167 E N 0.587 120.970 120.200 0.304 0.000 2.409 167 E HA -0.100 4.251 4.350 0.002 0.000 0.198 167 E C 0.115 176.757 176.600 0.071 0.000 1.024 167 E CA 0.571 57.000 56.400 0.049 0.000 0.861 167 E CB 0.253 29.941 29.700 -0.020 0.000 0.788 167 E HN 0.364 nan 8.360 nan 0.000 0.521 168 Q N 0.333 120.222 119.800 0.147 0.000 2.345 168 Q HA 0.503 4.845 4.340 0.002 0.000 0.268 168 Q C -0.440 175.687 176.000 0.211 0.000 1.054 168 Q CA -0.953 54.884 55.803 0.057 0.000 0.835 168 Q CB 1.442 30.144 28.738 -0.061 0.000 1.339 168 Q HN 0.041 nan 8.270 nan 0.000 0.447 169 F N -1.665 118.289 119.950 0.007 0.000 2.789 169 F HA 0.802 5.330 4.527 0.002 0.000 0.319 169 F C -1.113 174.685 175.800 -0.002 0.000 1.168 169 F CA -0.994 57.023 58.000 0.028 0.000 0.934 169 F CB 1.181 40.208 39.000 0.045 0.000 1.375 169 F HN 0.652 nan 8.300 nan 0.000 0.480 170 S N 0.772 116.582 115.700 0.184 0.000 2.570 170 S HA 0.864 5.335 4.470 0.002 0.000 0.286 170 S C -1.584 173.188 174.600 0.285 0.000 1.099 170 S CA -0.811 57.457 58.200 0.114 0.000 0.913 170 S CB 1.878 65.152 63.200 0.122 0.000 1.085 170 S HN 0.843 nan 8.310 nan 0.000 0.480 171 L N 2.435 123.773 121.223 0.191 0.000 2.356 171 L HA 0.484 4.826 4.340 0.002 0.000 0.277 171 L C -0.520 176.348 176.870 -0.003 0.000 0.996 171 L CA -1.099 53.811 54.840 0.117 0.000 0.822 171 L CB 1.833 43.921 42.059 0.050 0.000 1.256 171 L HN 0.787 nan 8.230 nan 0.000 0.413 172 L N 0.456 121.663 121.223 -0.028 0.000 2.433 172 L HA 0.325 4.666 4.340 0.002 0.000 0.275 172 L C 0.088 176.861 176.870 -0.162 0.000 1.128 172 L CA -0.086 54.664 54.840 -0.150 0.000 0.875 172 L CB 0.217 42.214 42.059 -0.103 0.000 1.171 172 L HN 0.506 nan 8.230 nan 0.000 0.463 173 T N 1.667 116.090 114.554 -0.218 0.000 3.629 173 T HA 0.100 4.451 4.350 0.002 0.000 0.317 173 T C 1.487 176.135 174.700 -0.087 0.000 1.690 173 T CA -0.163 61.832 62.100 -0.174 0.000 1.276 173 T CB 0.247 68.993 68.868 -0.203 0.000 1.205 173 T HN 0.837 nan 8.240 nan 0.000 0.824 174 S N 1.618 117.286 115.700 -0.053 0.000 2.462 174 S HA -0.147 4.324 4.470 0.002 0.000 0.255 174 S C 1.641 176.227 174.600 -0.024 0.000 1.058 174 S CA 1.473 59.650 58.200 -0.039 0.000 1.019 174 S CB -0.167 63.031 63.200 -0.003 0.000 0.801 174 S HN 1.017 nan 8.310 nan 0.000 0.491 175 G N 0.930 109.730 108.800 0.000 0.000 2.465 175 G HA2 0.120 4.082 3.960 0.002 0.000 0.230 175 G HA3 0.120 4.082 3.960 0.002 0.000 0.230 175 G C -0.754 174.166 174.900 0.032 0.000 1.324 175 G CA -0.421 44.682 45.100 0.006 0.000 0.878 175 G HN 0.511 nan 8.290 nan 0.000 0.497 176 E N -0.956 119.282 120.200 0.064 0.000 2.445 176 E HA 0.833 5.184 4.350 0.002 0.000 0.273 176 E C -0.727 175.944 176.600 0.119 0.000 0.961 176 E CA -1.216 55.240 56.400 0.092 0.000 0.807 176 E CB 2.845 32.627 29.700 0.137 0.000 1.362 176 E HN 0.453 nan 8.360 nan 0.000 0.453 177 V N -0.794 119.184 119.914 0.107 0.000 3.344 177 V HA 0.827 4.948 4.120 0.002 0.000 0.301 177 V C -0.064 176.099 176.094 0.115 0.000 1.286 177 V CA 0.484 62.848 62.300 0.108 0.000 1.028 177 V CB 1.183 33.039 31.823 0.055 0.000 1.223 177 V HN 1.119 nan 8.190 nan 0.000 0.478 178 G N 0.906 109.754 108.800 0.080 0.000 2.728 178 G HA2 -0.146 3.816 3.960 0.002 0.000 0.294 178 G HA3 -0.146 3.816 3.960 0.002 0.000 0.294 178 G C -0.513 174.442 174.900 0.092 0.000 1.342 178 G CA 0.303 45.426 45.100 0.037 0.000 0.866 178 G HN 1.089 nan 8.290 nan 0.000 0.534 179 E N -1.129 119.081 120.200 0.016 0.000 2.319 179 E HA 0.628 4.980 4.350 0.002 0.000 0.268 179 E C -0.952 175.633 176.600 -0.024 0.000 1.050 179 E CA -0.670 55.766 56.400 0.059 0.000 0.878 179 E CB 0.532 30.243 29.700 0.018 0.000 1.066 179 E HN 0.362 nan 8.360 nan 0.000 0.406 180 F N 2.970 122.923 119.950 0.006 0.000 2.500 180 F HA 0.301 4.829 4.527 0.002 0.000 0.349 180 F C -0.620 175.195 175.800 0.024 0.000 1.127 180 F CA -0.637 57.368 58.000 0.008 0.000 0.998 180 F CB 1.067 40.079 39.000 0.021 0.000 1.237 180 F HN 0.426 nan 8.300 nan 0.000 0.439 181 c N 3.407 122.074 118.600 0.110 0.000 2.365 181 c HA 0.854 5.426 4.570 0.002 0.000 0.351 181 c C 0.020 174.204 174.090 0.156 0.000 1.240 181 c CA -0.835 55.565 56.329 0.117 0.000 2.062 181 c CB 0.933 43.483 42.510 0.067 0.000 2.387 181 c HN 0.528 nan 8.230 nan 0.000 0.537 182 V N 2.996 123.007 119.914 0.161 0.000 2.925 182 V HA 0.580 4.701 4.120 0.002 0.000 0.311 182 V C -0.759 175.423 176.094 0.147 0.000 1.104 182 V CA -0.529 61.872 62.300 0.168 0.000 0.954 182 V CB 1.960 33.910 31.823 0.212 0.000 1.022 182 V HN 0.955 nan 8.190 nan 0.000 0.427 183 Q N 1.883 121.774 119.800 0.151 0.000 2.377 183 Q HA 0.777 5.119 4.340 0.002 0.000 0.279 183 Q C -1.830 174.363 176.000 0.322 0.000 1.049 183 Q CA -0.723 55.211 55.803 0.219 0.000 0.825 183 Q CB 3.229 32.088 28.738 0.202 0.000 1.401 183 Q HN 0.481 nan 8.270 nan 0.000 0.404 184 V N 1.472 121.518 119.914 0.220 0.000 2.735 184 V HA 0.522 4.644 4.120 0.002 0.000 0.310 184 V C -0.888 175.037 176.094 -0.281 0.000 1.061 184 V CA -0.758 61.548 62.300 0.010 0.000 0.913 184 V CB 2.289 34.063 31.823 -0.081 0.000 1.005 184 V HN 0.617 nan 8.190 nan 0.000 0.428 185 K N 5.949 125.924 120.400 -0.708 0.000 2.376 185 K HA 0.610 4.931 4.320 0.002 0.000 0.257 185 K C -2.807 173.566 176.600 -0.377 0.000 0.939 185 K CA -1.812 53.956 56.287 -0.864 0.000 0.809 185 K CB 2.630 34.087 32.500 -1.737 0.000 1.121 185 K HN 0.435 nan 8.250 nan 0.000 0.425 186 P HA 0.264 nan 4.420 nan 0.000 0.281 186 P C -1.284 175.867 177.300 -0.248 0.000 1.264 186 P CA -0.421 62.613 63.100 -0.110 0.000 0.824 186 P CB 1.629 33.356 31.700 0.046 0.000 1.092 187 S N -0.956 114.542 115.700 -0.337 0.000 2.615 187 S HA 0.495 4.966 4.470 0.002 0.000 0.268 187 S C -1.384 173.049 174.600 -0.278 0.000 1.146 187 S CA -0.727 57.308 58.200 -0.274 0.000 0.818 187 S CB 0.751 63.816 63.200 -0.225 0.000 1.111 187 S HN 0.176 nan 8.310 nan 0.000 0.465 188 V N 2.032 121.817 119.914 -0.215 0.000 2.409 188 V HA 0.684 4.805 4.120 0.002 0.000 0.290 188 V C 1.442 177.507 176.094 -0.049 0.000 1.017 188 V CA -0.227 61.999 62.300 -0.123 0.000 0.841 188 V CB 0.712 32.426 31.823 -0.181 0.000 1.003 188 V HN 1.338 nan 8.190 nan 0.000 0.426 189 A N 3.997 126.818 122.820 0.002 0.000 1.971 189 A HA -0.202 4.119 4.320 0.002 0.000 0.222 189 A C 2.190 179.689 177.584 -0.142 0.000 1.182 189 A CA 2.765 54.755 52.037 -0.078 0.000 0.649 189 A CB -0.356 18.585 19.000 -0.100 0.000 0.818 189 A HN 1.036 nan 8.150 nan 0.000 0.458 190 S N -1.478 114.162 115.700 -0.101 0.000 2.478 190 S HA 0.165 4.636 4.470 0.002 0.000 0.222 190 S C 1.070 175.654 174.600 -0.026 0.000 1.008 190 S CA -0.278 57.861 58.200 -0.103 0.000 0.928 190 S CB 0.078 63.261 63.200 -0.028 0.000 0.781 190 S HN 0.440 nan 8.310 nan 0.000 0.518 191 R N 1.935 122.432 120.500 -0.004 0.000 2.549 191 R HA 0.452 4.793 4.340 0.002 0.000 0.267 191 R C 0.699 176.971 176.300 -0.047 0.000 1.045 191 R CA 0.276 56.369 56.100 -0.012 0.000 1.115 191 R CB 0.926 31.220 30.300 -0.010 0.000 1.121 191 R HN 0.452 nan 8.270 nan 0.000 0.543 192 S N -0.678 115.000 115.700 -0.038 0.000 2.593 192 S HA 0.088 4.559 4.470 0.002 0.000 0.236 192 S C -0.035 174.541 174.600 -0.041 0.000 0.991 192 S CA -0.657 57.517 58.200 -0.042 0.000 0.963 192 S CB -0.173 63.009 63.200 -0.029 0.000 0.865 192 S HN 0.459 nan 8.310 nan 0.000 0.488 193 N N 4.459 123.129 118.700 -0.050 0.000 2.359 193 N HA 0.064 4.806 4.740 0.002 0.000 0.261 193 N C 0.087 175.566 175.510 -0.053 0.000 1.267 193 N CA 0.243 53.267 53.050 -0.044 0.000 0.864 193 N CB 0.351 38.795 38.487 -0.071 0.000 1.063 193 N HN 0.579 nan 8.380 nan 0.000 0.474 194 K N 0.464 120.852 120.400 -0.020 0.000 2.336 194 K HA 0.444 4.765 4.320 0.002 0.000 0.262 194 K C 0.429 177.007 176.600 -0.037 0.000 0.992 194 K CA -0.656 55.617 56.287 -0.022 0.000 0.927 194 K CB 0.536 33.043 32.500 0.011 0.000 0.956 194 K HN 0.449 nan 8.250 nan 0.000 0.495 195 G N 1.051 109.808 108.800 -0.072 0.000 2.714 195 G HA2 0.618 4.579 3.960 0.002 0.000 0.292 195 G HA3 0.618 4.579 3.960 0.002 0.000 0.292 195 G C -1.314 173.516 174.900 -0.115 0.000 1.308 195 G CA -1.158 43.879 45.100 -0.106 0.000 0.964 195 G HN 0.540 nan 8.290 nan 0.000 0.484 196 M N -0.196 119.327 119.600 -0.128 0.000 2.464 196 M HA 0.340 4.821 4.480 0.002 0.000 0.308 196 M C -1.345 174.850 176.300 -0.175 0.000 1.127 196 M CA -0.500 54.751 55.300 -0.082 0.000 0.913 196 M CB 2.802 35.420 32.600 0.031 0.000 1.689 196 M HN 0.561 nan 8.290 nan 0.000 0.445 197 W N 1.910 123.211 121.300 0.001 0.000 2.210 197 W HA 0.195 4.857 4.660 0.003 0.000 0.330 197 W C 0.970 177.487 176.519 -0.004 0.000 1.334 197 W CA 0.216 57.550 57.345 -0.018 0.000 1.227 197 W CB 0.443 29.874 29.460 -0.049 0.000 1.178 197 W HN 0.563 nan 8.180 nan 0.000 0.560 198 S N 3.019 118.834 115.700 0.192 0.000 2.600 198 S HA 0.230 4.701 4.470 0.002 0.000 0.265 198 S C 0.075 174.762 174.600 0.144 0.000 1.325 198 S CA -0.898 57.375 58.200 0.123 0.000 1.002 198 S CB 0.882 64.127 63.200 0.074 0.000 0.921 198 S HN 0.492 nan 8.310 nan 0.000 0.554 199 K N 1.185 121.646 120.400 0.102 0.000 2.448 199 K HA -0.003 4.318 4.320 0.002 0.000 0.278 199 K C 0.730 177.391 176.600 0.101 0.000 1.009 199 K CA -0.086 56.258 56.287 0.096 0.000 0.995 199 K CB 0.263 32.806 32.500 0.073 0.000 0.917 199 K HN 0.825 nan 8.250 nan 0.000 0.481 200 E N 2.814 123.078 120.200 0.106 0.000 2.436 200 E HA -0.136 4.215 4.350 0.002 0.000 0.262 200 E C -0.897 175.761 176.600 0.096 0.000 1.063 200 E CA -0.065 56.401 56.400 0.109 0.000 0.944 200 E CB 0.752 30.521 29.700 0.116 0.000 0.950 200 E HN 0.494 nan 8.360 nan 0.000 0.444 201 E N 2.815 123.076 120.200 0.101 0.000 2.260 201 E HA 0.310 4.661 4.350 0.002 0.000 0.266 201 E C -1.837 174.823 176.600 0.100 0.000 0.887 201 E CA -0.660 55.794 56.400 0.089 0.000 0.777 201 E CB 0.960 30.712 29.700 0.086 0.000 1.205 201 E HN 0.626 nan 8.360 nan 0.000 0.414 202 c N 3.798 122.451 118.600 0.088 0.000 2.531 202 c HA 0.756 5.327 4.570 0.002 0.000 0.369 202 c C -0.303 173.840 174.090 0.088 0.000 1.258 202 c CA -0.903 55.484 56.329 0.097 0.000 1.876 202 c CB 0.809 43.367 42.510 0.080 0.000 2.256 202 c HN 0.868 nan 8.230 nan 0.000 0.510 203 I N 0.764 121.397 120.570 0.106 0.000 2.627 203 I HA 0.243 4.415 4.170 0.002 0.000 0.288 203 I C -0.733 175.446 176.117 0.103 0.000 1.202 203 I CA 0.286 61.639 61.300 0.088 0.000 1.050 203 I CB 1.607 39.651 38.000 0.073 0.000 1.264 203 I HN 0.692 nan 8.210 nan 0.000 0.429 204 S N 7.513 123.258 115.700 0.075 0.000 2.430 204 S HA 0.194 4.666 4.470 0.002 0.000 0.282 204 S C 0.967 175.612 174.600 0.076 0.000 1.186 204 S CA -0.421 57.822 58.200 0.073 0.000 1.060 204 S CB 1.052 64.281 63.200 0.049 0.000 0.966 204 S HN 0.682 nan 8.310 nan 0.000 0.501 205 L N 3.617 124.903 121.223 0.105 0.000 2.275 205 L HA -0.038 4.303 4.340 0.002 0.000 0.215 205 L C 1.036 177.944 176.870 0.063 0.000 1.119 205 L CA 0.927 55.821 54.840 0.090 0.000 0.790 205 L CB -0.057 42.082 42.059 0.133 0.000 0.919 205 L HN 0.764 nan 8.230 nan 0.000 0.443 206 T N 0.000 114.589 114.554 0.058 0.000 3.816 206 T HA 0.000 4.351 4.350 0.002 0.000 0.228 206 T CA 0.000 62.125 62.100 0.041 0.000 1.349 206 T CB 0.000 68.891 68.868 0.038 0.000 0.612 206 T HN 0.000 nan 8.240 nan 0.000 0.658