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 3cg9_1_D DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.589 176.600 -0.018 0.000 1.382 1 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 1 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 2 D N 0.475 120.864 120.400 -0.020 0.000 2.859 2 D HA 0.503 5.142 4.640 -0.002 0.000 0.223 2 D C -2.666 173.622 176.300 -0.020 0.000 1.218 2 D CA -1.068 52.921 54.000 -0.017 0.000 0.850 2 D CB 2.269 43.060 40.800 -0.015 0.000 1.656 2 D HN 0.223 nan 8.370 nan 0.000 0.484 3 P HA 0.591 nan 4.420 nan 0.000 0.290 3 P C -2.062 175.229 177.300 -0.014 0.000 1.302 3 P CA -0.993 62.097 63.100 -0.018 0.000 0.893 3 P CB 0.730 32.420 31.700 -0.016 0.000 1.272 4 P HA 0.116 nan 4.420 nan 0.000 0.217 4 P C 0.710 177.998 177.300 -0.020 0.000 1.154 4 P CA 1.593 64.685 63.100 -0.013 0.000 0.841 4 P CB -0.171 31.525 31.700 -0.006 0.000 0.790 5 A N -3.110 119.698 122.820 -0.020 0.000 3.746 5 A HA -0.251 4.068 4.320 -0.002 0.000 0.242 5 A C 1.145 178.713 177.584 -0.027 0.000 0.736 5 A CA 1.140 53.161 52.037 -0.026 0.000 1.370 5 A CB -2.599 16.379 19.000 -0.037 0.000 1.130 5 A HN 0.396 nan 8.150 nan 0.000 0.696 6 c N 0.532 119.120 118.600 -0.020 0.000 2.639 6 c HA 0.566 5.134 4.570 -0.002 0.000 0.360 6 c C 1.878 175.966 174.090 -0.004 0.000 1.351 6 c CA 0.261 56.585 56.329 -0.009 0.000 2.408 6 c CB 0.313 42.835 42.510 0.019 0.000 2.517 6 c HN 1.154 nan 8.230 nan 0.000 0.696 7 G N 0.731 109.529 108.800 -0.003 0.000 2.508 7 G HA2 0.398 4.357 3.960 -0.002 0.000 0.278 7 G HA3 0.398 4.357 3.960 -0.002 0.000 0.278 7 G C -0.646 174.245 174.900 -0.014 0.000 1.389 7 G CA -0.180 44.909 45.100 -0.019 0.000 1.050 7 G HN 0.756 nan 8.290 nan 0.000 0.522 8 S N 0.057 115.736 115.700 -0.034 0.000 2.415 8 S HA 0.422 4.891 4.470 -0.002 0.000 0.313 8 S C -0.188 174.374 174.600 -0.064 0.000 1.067 8 S CA -0.137 58.039 58.200 -0.039 0.000 1.099 8 S CB 0.106 63.279 63.200 -0.045 0.000 0.991 8 S HN 0.336 nan 8.310 nan 0.000 0.491 9 I N 2.799 123.348 120.570 -0.034 0.000 2.404 9 I HA 0.319 4.488 4.170 -0.002 0.000 0.293 9 I C -0.293 175.798 176.117 -0.042 0.000 0.992 9 I CA -1.029 60.251 61.300 -0.034 0.000 1.149 9 I CB 1.794 39.836 38.000 0.071 0.000 1.315 9 I HN 0.199 nan 8.210 nan 0.000 0.446 10 V N 8.383 128.211 119.914 -0.144 0.000 2.470 10 V HA 0.144 4.263 4.120 -0.002 0.000 0.276 10 V C -1.990 174.169 176.094 0.108 0.000 1.040 10 V CA -1.326 60.914 62.300 -0.099 0.000 1.008 10 V CB 0.472 32.075 31.823 -0.367 0.000 0.990 10 V HN 0.566 nan 8.190 nan 0.000 0.477 11 P HA 0.156 nan 4.420 nan 0.000 0.269 11 P C 0.765 178.141 177.300 0.127 0.000 1.217 11 P CA -0.076 63.090 63.100 0.110 0.000 0.783 11 P CB 0.654 32.382 31.700 0.046 0.000 0.898 12 R N 1.770 122.268 120.500 -0.003 0.000 2.082 12 R HA -0.206 4.133 4.340 -0.002 0.000 0.234 12 R C 2.295 178.222 176.300 -0.623 0.000 1.136 12 R CA 2.055 57.928 56.100 -0.379 0.000 0.935 12 R CB -0.540 29.584 30.300 -0.292 0.000 0.842 12 R HN 0.547 nan 8.270 nan 0.000 0.430 13 R N 0.826 121.144 120.500 -0.303 0.000 2.249 13 R HA -0.144 4.194 4.340 -0.002 0.000 0.230 13 R C 1.811 178.019 176.300 -0.154 0.000 1.121 13 R CA 1.851 57.807 56.100 -0.240 0.000 0.997 13 R CB -0.305 29.916 30.300 -0.132 0.000 0.867 13 R HN 0.351 nan 8.270 nan 0.000 0.465 14 E N 1.361 121.520 120.200 -0.068 0.000 2.106 14 E HA -0.141 4.207 4.350 -0.002 0.000 0.192 14 E C 0.984 177.679 176.600 0.157 0.000 0.984 14 E CA 1.220 57.654 56.400 0.058 0.000 0.806 14 E CB -0.047 29.721 29.700 0.114 0.000 0.750 14 E HN 0.724 nan 8.360 nan 0.000 0.458 15 W N 0.233 121.588 121.300 0.092 0.000 3.325 15 W HA 0.365 5.024 4.660 -0.002 0.000 0.370 15 W C -0.556 175.999 176.519 0.060 0.000 1.169 15 W CA -0.480 56.931 57.345 0.110 0.000 1.874 15 W CB -0.409 29.166 29.460 0.191 0.000 1.076 15 W HN -0.084 nan 8.180 nan 0.000 0.684 16 R N 0.828 121.245 120.500 -0.138 0.000 3.264 16 R HA -0.157 4.182 4.340 -0.002 0.000 0.251 16 R C 0.532 176.634 176.300 -0.329 0.000 0.971 16 R CA 0.723 56.712 56.100 -0.186 0.000 0.658 16 R CB -1.849 28.435 30.300 -0.027 0.000 1.095 16 R HN 0.297 nan 8.270 nan 0.000 0.443 17 A N 0.718 123.041 122.820 -0.828 0.000 2.327 17 A HA 0.517 4.836 4.320 -0.002 0.000 0.255 17 A C 0.719 178.084 177.584 -0.366 0.000 1.099 17 A CA -0.307 51.207 52.037 -0.872 0.000 0.801 17 A CB 0.430 18.510 19.000 -1.533 0.000 1.062 17 A HN 0.335 nan 8.150 nan 0.000 0.496 18 L N 0.526 121.635 121.223 -0.191 0.000 2.399 18 L HA 0.483 4.822 4.340 -0.002 0.000 0.266 18 L C 1.017 177.830 176.870 -0.096 0.000 1.114 18 L CA -0.460 54.323 54.840 -0.094 0.000 0.804 18 L CB 1.050 43.099 42.059 -0.018 0.000 1.146 18 L HN 0.795 nan 8.230 nan 0.000 0.451 19 A N 2.286 125.064 122.820 -0.071 0.000 2.561 19 A HA 0.101 4.420 4.320 -0.002 0.000 0.251 19 A C 0.547 178.112 177.584 -0.032 0.000 1.062 19 A CA 0.185 52.187 52.037 -0.058 0.000 0.761 19 A CB -0.035 18.941 19.000 -0.040 0.000 0.986 19 A HN 0.668 nan 8.150 nan 0.000 0.510 20 S N 1.149 116.829 115.700 -0.033 0.000 2.563 20 S HA 0.112 4.581 4.470 -0.002 0.000 0.284 20 S C 0.921 175.519 174.600 -0.003 0.000 1.331 20 S CA -0.057 58.138 58.200 -0.009 0.000 1.047 20 S CB 0.227 63.418 63.200 -0.015 0.000 0.859 20 S HN 0.691 nan 8.310 nan 0.000 0.514 21 E N 1.165 121.369 120.200 0.008 0.000 2.539 21 E HA 0.125 4.474 4.350 -0.002 0.000 0.215 21 E C 0.054 176.653 176.600 -0.002 0.000 0.965 21 E CA 0.006 56.409 56.400 0.006 0.000 1.019 21 E CB 0.188 29.899 29.700 0.019 0.000 1.059 21 E HN 0.597 nan 8.360 nan 0.000 0.496 22 c N 1.401 119.997 118.600 -0.007 0.000 2.653 22 c HA 0.220 4.789 4.570 -0.002 0.000 0.421 22 c C 1.724 175.803 174.090 -0.018 0.000 1.334 22 c CA -0.027 56.289 56.329 -0.022 0.000 1.885 22 c CB 0.071 42.561 42.510 -0.034 0.000 2.645 22 c HN 0.343 nan 8.230 nan 0.000 0.601 23 R N -0.240 120.248 120.500 -0.021 0.000 2.435 23 R HA 0.105 4.444 4.340 -0.002 0.000 0.221 23 R C 0.414 176.705 176.300 -0.014 0.000 0.885 23 R CA -0.098 55.994 56.100 -0.014 0.000 1.018 23 R CB 0.211 30.504 30.300 -0.011 0.000 1.259 23 R HN 0.758 nan 8.270 nan 0.000 0.597 24 E N 1.376 121.561 120.200 -0.024 0.000 2.384 24 E HA 0.022 4.370 4.350 -0.002 0.000 0.266 24 E C -0.526 176.069 176.600 -0.009 0.000 1.012 24 E CA 0.175 56.561 56.400 -0.023 0.000 0.901 24 E CB 0.696 30.372 29.700 -0.041 0.000 0.967 24 E HN -0.070 nan 8.360 nan 0.000 0.435 25 R N 3.172 123.673 120.500 0.002 0.000 2.668 25 R HA 0.436 4.774 4.340 -0.002 0.000 0.279 25 R C -0.863 175.456 176.300 0.032 0.000 0.976 25 R CA -0.487 55.625 56.100 0.020 0.000 0.978 25 R CB 0.770 31.083 30.300 0.021 0.000 1.133 25 R HN 0.468 nan 8.270 nan 0.000 0.484 26 L N 1.291 122.548 121.223 0.056 0.000 2.416 26 L HA 0.453 4.792 4.340 -0.002 0.000 0.262 26 L C -0.251 176.662 176.870 0.071 0.000 1.093 26 L CA -0.595 54.291 54.840 0.077 0.000 0.801 26 L CB 2.071 44.202 42.059 0.120 0.000 1.191 26 L HN 0.668 nan 8.230 nan 0.000 0.459 27 T N 2.260 116.857 114.554 0.072 0.000 2.821 27 T HA 0.304 4.653 4.350 -0.002 0.000 0.307 27 T C -0.217 174.522 174.700 0.066 0.000 1.034 27 T CA -0.676 61.459 62.100 0.058 0.000 0.953 27 T CB 0.451 69.345 68.868 0.044 0.000 0.968 27 T HN 0.488 nan 8.240 nan 0.000 0.462 28 R N 3.379 123.913 120.500 0.056 0.000 2.531 28 R HA 0.519 4.858 4.340 -0.002 0.000 0.273 28 R C -2.494 173.820 176.300 0.024 0.000 1.070 28 R CA -1.606 54.519 56.100 0.041 0.000 1.112 28 R CB -0.272 30.040 30.300 0.020 0.000 1.049 28 R HN 0.268 nan 8.270 nan 0.000 0.508 29 P HA 0.103 nan 4.420 nan 0.000 0.280 29 P C -0.346 176.981 177.300 0.046 0.000 1.244 29 P CA -0.488 62.617 63.100 0.007 0.000 0.784 29 P CB 1.204 32.899 31.700 -0.009 0.000 0.913 30 V N 4.558 124.513 119.914 0.067 0.000 2.715 30 V HA 0.111 4.230 4.120 -0.002 0.000 0.299 30 V C 2.163 178.326 176.094 0.116 0.000 1.054 30 V CA 0.040 62.416 62.300 0.128 0.000 1.077 30 V CB 0.795 32.729 31.823 0.184 0.000 0.972 30 V HN 0.676 nan 8.190 nan 0.000 0.484 31 R N 2.481 123.073 120.500 0.152 0.000 2.105 31 R HA 0.097 4.436 4.340 -0.002 0.000 0.214 31 R C -0.249 176.006 176.300 -0.074 0.000 1.091 31 R CA 0.539 56.644 56.100 0.009 0.000 1.007 31 R CB 0.219 30.470 30.300 -0.082 0.000 0.912 31 R HN 0.659 nan 8.270 nan 0.000 0.450 32 Y N -0.626 119.835 120.300 0.268 0.000 2.487 32 Y HA 0.487 5.036 4.550 -0.002 0.000 0.337 32 Y C -0.450 175.619 175.900 0.282 0.000 1.076 32 Y CA -1.041 57.251 58.100 0.320 0.000 1.115 32 Y CB 2.044 40.766 38.460 0.437 0.000 1.235 32 Y HN -0.337 nan 8.280 nan 0.000 0.468 33 V N 2.872 123.039 119.914 0.421 0.000 2.531 33 V HA 0.441 4.560 4.120 -0.002 0.000 0.301 33 V C -0.981 175.283 176.094 0.283 0.000 1.034 33 V CA -0.918 61.563 62.300 0.301 0.000 0.865 33 V CB 1.808 33.774 31.823 0.238 0.000 0.995 33 V HN 0.528 nan 8.190 nan 0.000 0.424 34 V N 5.696 125.738 119.914 0.214 0.000 2.347 34 V HA 0.423 4.542 4.120 -0.002 0.000 0.280 34 V C -0.016 176.158 176.094 0.133 0.000 1.021 34 V CA -0.627 61.771 62.300 0.163 0.000 0.847 34 V CB 1.762 33.698 31.823 0.187 0.000 0.990 34 V HN 0.598 nan 8.190 nan 0.000 0.444 35 V N 5.313 125.330 119.914 0.171 0.000 2.465 35 V HA 0.646 4.765 4.120 -0.002 0.000 0.279 35 V C 0.453 176.650 176.094 0.172 0.000 1.045 35 V CA 0.147 62.559 62.300 0.187 0.000 0.938 35 V CB 1.569 33.483 31.823 0.152 0.000 0.986 35 V HN 1.082 nan 8.190 nan 0.000 0.467 36 S N 3.367 119.181 115.700 0.189 0.000 2.732 36 S HA 0.761 5.230 4.470 -0.002 0.000 0.293 36 S C -0.912 173.875 174.600 0.312 0.000 1.159 36 S CA -0.872 57.469 58.200 0.235 0.000 0.847 36 S CB 2.086 65.370 63.200 0.139 0.000 1.169 36 S HN 1.026 nan 8.310 nan 0.000 0.501 37 H N -1.997 117.197 119.070 0.206 0.000 2.759 37 H HA 0.541 5.096 4.556 -0.002 0.000 0.354 37 H C 0.852 176.292 175.328 0.186 0.000 1.074 37 H CA -0.457 55.721 56.048 0.216 0.000 1.226 37 H CB 1.509 31.455 29.762 0.307 0.000 1.648 37 H HN 0.701 nan 8.280 nan 0.000 0.529 38 T N 0.973 115.550 114.554 0.039 0.000 2.918 38 T HA -0.140 4.209 4.350 -0.002 0.000 0.271 38 T C 1.782 176.399 174.700 -0.139 0.000 1.104 38 T CA 1.072 63.182 62.100 0.016 0.000 1.114 38 T CB -0.475 68.394 68.868 0.002 0.000 0.855 38 T HN 1.417 nan 8.240 nan 0.000 0.518 39 A N 0.096 122.581 122.820 -0.558 0.000 3.413 39 A HA -0.065 4.254 4.320 -0.002 0.000 0.268 39 A C 1.294 178.715 177.584 -0.272 0.000 1.128 39 A CA 1.642 53.281 52.037 -0.662 0.000 1.062 39 A CB -2.347 16.413 19.000 -0.401 0.000 1.121 39 A HN 1.240 nan 8.150 nan 0.000 0.895 40 G N -0.556 108.143 108.800 -0.168 0.000 2.714 40 G HA2 0.575 4.534 3.960 -0.002 0.000 0.197 40 G HA3 0.575 4.534 3.960 -0.002 0.000 0.197 40 G C 0.473 175.326 174.900 -0.079 0.000 1.449 40 G CA 0.685 45.724 45.100 -0.101 0.000 1.065 40 G HN 1.649 nan 8.290 nan 0.000 0.575 41 S N -1.213 114.470 115.700 -0.027 0.000 2.632 41 S HA 0.482 4.951 4.470 -0.002 0.000 0.271 41 S C -0.140 174.527 174.600 0.110 0.000 1.260 41 S CA -0.572 57.664 58.200 0.060 0.000 1.010 41 S CB 0.792 64.001 63.200 0.014 0.000 0.965 41 S HN 0.906 nan 8.310 nan 0.000 0.534 42 H N -2.234 116.788 119.070 -0.079 0.000 2.570 42 H HA 0.807 5.362 4.556 -0.002 0.000 0.342 42 H C -0.264 175.045 175.328 -0.031 0.000 1.245 42 H CA -1.427 54.598 56.048 -0.039 0.000 1.318 42 H CB 0.951 30.700 29.762 -0.021 0.000 1.694 42 H HN 0.931 nan 8.280 nan 0.000 0.592 43 c N 0.634 119.247 118.600 0.022 0.000 2.985 43 c HA 0.387 4.955 4.570 -0.002 0.000 0.314 43 c C -0.637 173.458 174.090 0.009 0.000 1.215 43 c CA -0.858 55.439 56.329 -0.054 0.000 1.414 43 c CB 1.675 44.141 42.510 -0.073 0.000 1.842 43 c HN 1.050 nan 8.230 nan 0.000 0.477 44 D N 0.307 120.702 120.400 -0.008 0.000 2.650 44 D HA 0.312 4.951 4.640 -0.002 0.000 0.265 44 D C 0.114 176.433 176.300 0.031 0.000 1.339 44 D CA 0.159 54.178 54.000 0.032 0.000 0.816 44 D CB 0.180 40.998 40.800 0.031 0.000 1.091 44 D HN 1.027 nan 8.370 nan 0.000 0.483 45 T N -4.369 110.203 114.554 0.030 0.000 2.932 45 T HA 0.441 4.790 4.350 -0.002 0.000 0.318 45 T C -2.601 172.139 174.700 0.067 0.000 1.265 45 T CA -1.583 60.541 62.100 0.041 0.000 1.036 45 T CB 2.369 71.251 68.868 0.023 0.000 1.209 45 T HN -0.412 nan 8.240 nan 0.000 0.484 46 P HA -0.015 nan 4.420 nan 0.000 0.221 46 P C 1.523 178.900 177.300 0.128 0.000 1.145 46 P CA 1.393 64.584 63.100 0.152 0.000 0.795 46 P CB -0.104 31.664 31.700 0.113 0.000 0.775 47 A N 0.021 122.884 122.820 0.072 0.000 1.854 47 A HA -0.156 4.163 4.320 -0.002 0.000 0.214 47 A C 2.377 179.974 177.584 0.021 0.000 1.192 47 A CA 2.266 54.333 52.037 0.050 0.000 0.611 47 A CB -1.478 17.542 19.000 0.032 0.000 0.832 47 A HN 0.323 nan 8.150 nan 0.000 0.442 48 S N -1.274 114.423 115.700 -0.005 0.000 2.414 48 S HA -0.137 4.332 4.470 -0.002 0.000 0.227 48 S C 1.894 176.439 174.600 -0.092 0.000 1.022 48 S CA 1.199 59.374 58.200 -0.042 0.000 0.958 48 S CB -1.088 62.081 63.200 -0.052 0.000 0.797 48 S HN 0.529 nan 8.310 nan 0.000 0.493 49 c N 1.956 120.491 118.600 -0.109 0.000 2.457 49 c HA 0.325 4.894 4.570 -0.002 0.000 0.278 49 c C 3.255 177.030 174.090 -0.525 0.000 1.309 49 c CA 0.485 56.631 56.329 -0.304 0.000 1.735 49 c CB -1.535 40.829 42.510 -0.244 0.000 1.992 49 c HN 0.757 nan 8.230 nan 0.000 0.493 50 A N -0.578 122.115 122.820 -0.212 0.000 2.015 50 A HA -0.225 4.094 4.320 -0.002 0.000 0.219 50 A C 2.066 179.636 177.584 -0.023 0.000 1.163 50 A CA 1.532 53.543 52.037 -0.044 0.000 0.646 50 A CB -0.521 18.616 19.000 0.229 0.000 0.806 50 A HN 0.727 nan 8.150 nan 0.000 0.448 51 Q N -1.245 118.528 119.800 -0.046 0.000 2.049 51 Q HA -0.151 4.187 4.340 -0.002 0.000 0.198 51 Q C 2.329 178.289 176.000 -0.067 0.000 0.971 51 Q CA 1.131 56.927 55.803 -0.013 0.000 0.833 51 Q CB -0.113 28.616 28.738 -0.016 0.000 0.896 51 Q HN 0.564 nan 8.270 nan 0.000 0.434 52 Q N -0.020 119.688 119.800 -0.152 0.000 2.077 52 Q HA -0.225 4.114 4.340 -0.002 0.000 0.206 52 Q C 2.045 177.908 176.000 -0.228 0.000 0.989 52 Q CA 1.704 57.401 55.803 -0.177 0.000 0.853 52 Q CB -0.555 28.055 28.738 -0.214 0.000 0.907 52 Q HN 0.459 nan 8.270 nan 0.000 0.418 53 A N 0.959 123.525 122.820 -0.424 0.000 1.927 53 A HA -0.305 4.014 4.320 -0.002 0.000 0.220 53 A C 2.093 179.529 177.584 -0.246 0.000 1.185 53 A CA 2.125 53.785 52.037 -0.628 0.000 0.639 53 A CB -0.682 17.505 19.000 -1.354 0.000 0.820 53 A HN 0.504 nan 8.150 nan 0.000 0.451 54 Q N -0.434 119.404 119.800 0.063 0.000 2.050 54 Q HA -0.193 4.146 4.340 -0.002 0.000 0.202 54 Q C 2.027 178.104 176.000 0.128 0.000 0.980 54 Q CA 1.682 57.641 55.803 0.260 0.000 0.840 54 Q CB -0.343 28.533 28.738 0.230 0.000 0.898 54 Q HN 0.832 nan 8.270 nan 0.000 0.424 55 N N -0.071 118.659 118.700 0.050 0.000 2.018 55 N HA -0.196 4.543 4.740 -0.002 0.000 0.196 55 N C 1.890 177.445 175.510 0.075 0.000 1.043 55 N CA 1.547 54.624 53.050 0.044 0.000 0.856 55 N CB -0.217 38.268 38.487 -0.003 0.000 1.042 55 N HN -0.021 nan 8.380 nan 0.000 0.423 56 V N 1.470 121.396 119.914 0.020 0.000 2.278 56 V HA -0.318 3.800 4.120 -0.002 0.000 0.251 56 V C 2.525 178.579 176.094 -0.067 0.000 1.062 56 V CA 1.826 64.125 62.300 -0.001 0.000 1.038 56 V CB -0.759 31.010 31.823 -0.090 0.000 0.646 56 V HN 0.423 nan 8.190 nan 0.000 0.447 57 Q N 0.397 120.205 119.800 0.014 0.000 1.993 57 Q HA -0.236 4.103 4.340 -0.002 0.000 0.202 57 Q C 2.501 178.581 176.000 0.132 0.000 0.984 57 Q CA 2.628 58.491 55.803 0.100 0.000 0.837 57 Q CB -0.230 28.688 28.738 0.299 0.000 0.902 57 Q HN 0.805 nan 8.270 nan 0.000 0.423 58 S N -0.105 115.682 115.700 0.146 0.000 2.374 58 S HA -0.257 4.212 4.470 -0.002 0.000 0.227 58 S C 1.910 176.610 174.600 0.166 0.000 1.037 58 S CA 1.405 59.686 58.200 0.134 0.000 1.024 58 S CB -1.056 62.212 63.200 0.115 0.000 0.861 58 S HN 0.625 nan 8.310 nan 0.000 0.456 59 Y N 2.827 123.162 120.300 0.058 0.000 2.145 59 Y HA -0.156 4.392 4.550 -0.002 0.000 0.286 59 Y C 2.297 178.251 175.900 0.091 0.000 1.145 59 Y CA 1.690 59.830 58.100 0.067 0.000 1.148 59 Y CB -1.182 37.334 38.460 0.094 0.000 0.981 59 Y HN 0.488 nan 8.280 nan 0.000 0.507 60 H N -1.658 117.227 119.070 -0.309 0.000 2.462 60 H HA -0.055 4.500 4.556 -0.002 0.000 0.292 60 H C 2.105 177.300 175.328 -0.221 0.000 1.049 60 H CA 0.983 56.757 56.048 -0.457 0.000 1.334 60 H CB 0.349 30.073 29.762 -0.063 0.000 1.404 60 H HN 0.285 nan 8.280 nan 0.000 0.544 61 V N 1.148 121.110 119.914 0.080 0.000 2.341 61 V HA -0.138 3.981 4.120 -0.002 0.000 0.240 61 V C 2.262 178.375 176.094 0.032 0.000 1.035 61 V CA 1.569 63.924 62.300 0.092 0.000 1.033 61 V CB -0.138 31.753 31.823 0.112 0.000 0.678 61 V HN 0.455 nan 8.190 nan 0.000 0.464 62 R N 0.260 120.780 120.500 0.032 0.000 2.280 62 R HA 0.172 4.511 4.340 -0.002 0.000 0.195 62 R C 1.359 177.661 176.300 0.003 0.000 0.935 62 R CA 0.994 57.108 56.100 0.023 0.000 1.033 62 R CB -0.387 29.938 30.300 0.041 0.000 0.964 62 R HN 0.528 nan 8.270 nan 0.000 0.489 63 N N 0.573 119.263 118.700 -0.017 0.000 2.436 63 N HA 0.158 4.896 4.740 -0.002 0.000 0.178 63 N C 1.442 176.862 175.510 -0.151 0.000 1.026 63 N CA 0.240 53.281 53.050 -0.015 0.000 0.880 63 N CB 0.326 38.910 38.487 0.162 0.000 1.061 63 N HN 0.065 nan 8.380 nan 0.000 0.434 64 L N -0.631 120.384 121.223 -0.347 0.000 2.463 64 L HA 0.295 4.634 4.340 -0.002 0.000 0.219 64 L C 0.941 177.609 176.870 -0.338 0.000 1.088 64 L CA 0.193 54.711 54.840 -0.538 0.000 0.849 64 L CB 0.141 41.474 42.059 -1.211 0.000 1.012 64 L HN 0.211 nan 8.230 nan 0.000 0.468 65 G N -0.633 108.067 108.800 -0.167 0.000 2.160 65 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.244 65 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.244 65 G C -0.263 174.739 174.900 0.170 0.000 1.022 65 G CA -0.406 44.696 45.100 0.004 0.000 0.741 65 G HN 0.108 nan 8.290 nan 0.000 0.508 66 W N -0.735 120.539 121.300 -0.042 0.000 2.183 66 W HA 0.515 5.173 4.660 -0.002 0.000 0.348 66 W C 2.022 178.533 176.519 -0.013 0.000 1.257 66 W CA -0.962 56.360 57.345 -0.038 0.000 1.324 66 W CB 0.022 29.448 29.460 -0.056 0.000 1.144 66 W HN 0.559 nan 8.180 nan 0.000 0.622 67 c N -1.136 117.570 118.600 0.178 0.000 2.437 67 c HA 0.012 4.581 4.570 -0.002 0.000 0.283 67 c C 0.377 174.523 174.090 0.093 0.000 1.424 67 c CA 0.859 57.239 56.329 0.086 0.000 1.782 67 c CB -1.183 41.334 42.510 0.013 0.000 1.833 67 c HN 0.596 nan 8.230 nan 0.000 0.532 68 D N -2.108 118.379 120.400 0.146 0.000 2.764 68 D HA 0.194 4.833 4.640 -0.002 0.000 0.293 68 D C -1.037 175.402 176.300 0.232 0.000 1.287 68 D CA -0.379 53.709 54.000 0.146 0.000 0.768 68 D CB 1.223 42.069 40.800 0.077 0.000 1.288 68 D HN 0.047 nan 8.370 nan 0.000 0.426 69 V N 1.443 121.487 119.914 0.218 0.000 2.694 69 V HA 0.372 4.491 4.120 -0.002 0.000 0.306 69 V C 1.707 177.950 176.094 0.249 0.000 1.054 69 V CA 1.519 63.953 62.300 0.224 0.000 1.161 69 V CB 0.972 32.891 31.823 0.160 0.000 0.916 69 V HN 0.710 nan 8.190 nan 0.000 0.490 70 G N 5.529 114.618 108.800 0.482 0.000 2.462 70 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.220 70 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.220 70 G C 0.318 175.127 174.900 -0.152 0.000 1.121 70 G CA 0.656 45.817 45.100 0.101 0.000 0.758 70 G HN 0.735 nan 8.290 nan 0.000 0.559 71 Y N -0.323 120.090 120.300 0.188 0.000 2.307 71 Y HA 0.338 4.886 4.550 -0.002 0.000 0.324 71 Y C 1.326 177.186 175.900 -0.067 0.000 1.238 71 Y CA -0.750 57.379 58.100 0.049 0.000 1.280 71 Y CB 0.941 39.411 38.460 0.018 0.000 1.248 71 Y HN -0.090 nan 8.280 nan 0.000 0.508 72 N N 0.646 119.357 118.700 0.017 0.000 2.171 72 N HA 0.024 4.763 4.740 -0.002 0.000 0.184 72 N C -1.087 174.049 175.510 -0.622 0.000 1.021 72 N CA 1.078 53.975 53.050 -0.254 0.000 0.854 72 N CB 0.105 38.508 38.487 -0.140 0.000 0.994 72 N HN 0.403 nan 8.380 nan 0.000 0.426 73 F N -0.630 119.251 119.950 -0.114 0.000 2.608 73 F HA 0.465 4.991 4.527 -0.002 0.000 0.309 73 F C -1.138 174.568 175.800 -0.157 0.000 1.103 73 F CA -0.966 56.933 58.000 -0.167 0.000 0.954 73 F CB 1.526 40.346 39.000 -0.301 0.000 1.267 73 F HN -0.299 nan 8.300 nan 0.000 0.444 74 L N 4.298 125.536 121.223 0.026 0.000 2.329 74 L HA 0.590 4.929 4.340 -0.002 0.000 0.279 74 L C -0.889 175.919 176.870 -0.102 0.000 1.014 74 L CA -0.587 54.181 54.840 -0.119 0.000 0.814 74 L CB 1.512 43.455 42.059 -0.195 0.000 1.257 74 L HN 0.339 nan 8.230 nan 0.000 0.424 75 I N 1.908 122.323 120.570 -0.259 0.000 2.377 75 I HA 0.535 4.704 4.170 -0.002 0.000 0.293 75 I C 0.588 176.629 176.117 -0.127 0.000 0.987 75 I CA -0.277 60.838 61.300 -0.308 0.000 1.185 75 I CB 1.291 38.746 38.000 -0.910 0.000 1.341 75 I HN 0.627 nan 8.210 nan 0.000 0.455 76 G N 4.022 112.842 108.800 0.033 0.000 2.417 76 G HA2 0.424 4.382 3.960 -0.002 0.000 0.334 76 G HA3 0.424 4.382 3.960 -0.002 0.000 0.334 76 G C 0.322 175.292 174.900 0.117 0.000 1.150 76 G CA -0.351 44.797 45.100 0.079 0.000 0.923 76 G HN 0.674 nan 8.290 nan 0.000 0.485 77 E N 0.326 120.616 120.200 0.150 0.000 2.516 77 E HA -0.095 4.254 4.350 -0.002 0.000 0.199 77 E C 1.012 177.686 176.600 0.122 0.000 1.069 77 E CA 0.623 57.123 56.400 0.167 0.000 0.876 77 E CB 0.326 30.158 29.700 0.219 0.000 0.843 77 E HN 0.670 nan 8.360 nan 0.000 0.530 78 D N -0.186 120.282 120.400 0.114 0.000 2.347 78 D HA -0.044 4.594 4.640 -0.002 0.000 0.215 78 D C 1.382 177.732 176.300 0.083 0.000 0.976 78 D CA 0.860 54.920 54.000 0.100 0.000 0.884 78 D CB -0.007 40.870 40.800 0.129 0.000 0.915 78 D HN 0.183 nan 8.370 nan 0.000 0.526 79 G N -0.324 108.524 108.800 0.080 0.000 2.159 79 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.227 79 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.227 79 G C -0.065 174.841 174.900 0.010 0.000 0.986 79 G CA 0.214 45.341 45.100 0.045 0.000 0.651 79 G HN 0.387 nan 8.290 nan 0.000 0.523 80 L N 0.019 121.256 121.223 0.023 0.000 2.322 80 L HA 0.793 5.132 4.340 -0.002 0.000 0.269 80 L C 0.231 177.036 176.870 -0.108 0.000 1.012 80 L CA -1.473 53.315 54.840 -0.087 0.000 0.815 80 L CB 2.149 44.087 42.059 -0.201 0.000 1.295 80 L HN -0.100 nan 8.230 nan 0.000 0.438 81 V N 1.150 120.933 119.914 -0.218 0.000 2.370 81 V HA 0.308 4.427 4.120 -0.002 0.000 0.283 81 V C -0.960 174.987 176.094 -0.244 0.000 1.023 81 V CA -0.503 61.709 62.300 -0.147 0.000 0.857 81 V CB 1.185 32.919 31.823 -0.148 0.000 0.985 81 V HN 0.358 nan 8.190 nan 0.000 0.443 82 Y N 2.446 122.696 120.300 -0.083 0.000 2.326 82 Y HA 0.322 4.871 4.550 -0.002 0.000 0.337 82 Y C 0.710 176.617 175.900 0.011 0.000 1.023 82 Y CA -0.728 57.299 58.100 -0.122 0.000 1.143 82 Y CB 0.942 39.120 38.460 -0.470 0.000 1.183 82 Y HN 0.690 nan 8.280 nan 0.000 0.485 83 E N 2.558 122.910 120.200 0.254 0.000 2.415 83 E HA 0.237 4.586 4.350 -0.002 0.000 0.260 83 E C 0.419 177.099 176.600 0.132 0.000 1.016 83 E CA 0.129 56.614 56.400 0.142 0.000 0.924 83 E CB 0.419 30.216 29.700 0.161 0.000 0.961 83 E HN 0.912 nan 8.360 nan 0.000 0.459 84 G N 4.169 112.833 108.800 -0.227 0.000 3.329 84 G HA2 -0.009 3.950 3.960 -0.002 0.000 0.180 84 G HA3 -0.009 3.950 3.960 -0.002 0.000 0.180 84 G C 0.375 175.181 174.900 -0.156 0.000 1.640 84 G CA -0.411 44.649 45.100 -0.066 0.000 1.018 84 G HN 0.710 nan 8.290 nan 0.000 0.581 85 R N 0.300 120.690 120.500 -0.183 0.000 2.319 85 R HA 0.363 4.701 4.340 -0.002 0.000 0.204 85 R C 1.148 177.284 176.300 -0.272 0.000 0.954 85 R CA 0.442 56.449 56.100 -0.157 0.000 1.066 85 R CB -0.688 29.569 30.300 -0.073 0.000 0.991 85 R HN 0.961 nan 8.270 nan 0.000 0.486 86 G N 1.225 109.642 108.800 -0.639 0.000 2.698 86 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.233 86 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.233 86 G C 0.031 174.727 174.900 -0.340 0.000 1.352 86 G CA 0.009 44.647 45.100 -0.770 0.000 0.879 86 G HN 0.441 nan 8.290 nan 0.000 0.567 87 W N 0.209 121.570 121.300 0.102 0.000 2.519 87 W HA 0.112 4.770 4.660 -0.002 0.000 0.266 87 W C 2.408 178.981 176.519 0.090 0.000 1.253 87 W CA 0.619 58.072 57.345 0.181 0.000 1.274 87 W CB 0.021 29.594 29.460 0.187 0.000 1.114 87 W HN 0.472 nan 8.180 nan 0.000 0.596 88 N N -0.335 118.521 118.700 0.260 0.000 2.294 88 N HA 0.058 4.796 4.740 -0.002 0.000 0.186 88 N C 0.187 175.753 175.510 0.094 0.000 1.107 88 N CA 0.484 53.632 53.050 0.162 0.000 0.884 88 N CB 0.568 39.133 38.487 0.130 0.000 1.030 88 N HN -0.058 nan 8.380 nan 0.000 0.482 89 I N 2.105 122.710 120.570 0.059 0.000 2.315 89 I HA 0.154 4.323 4.170 -0.002 0.000 0.291 89 I C 0.795 176.928 176.117 0.027 0.000 1.006 89 I CA -0.954 60.359 61.300 0.023 0.000 1.265 89 I CB 0.923 38.917 38.000 -0.010 0.000 1.387 89 I HN -0.126 nan 8.210 nan 0.000 0.475 90 K N 4.321 124.733 120.400 0.020 0.000 2.451 90 K HA 0.285 4.604 4.320 -0.002 0.000 0.280 90 K C 0.415 177.007 176.600 -0.014 0.000 1.020 90 K CA 0.042 56.342 56.287 0.021 0.000 1.008 90 K CB 0.610 33.104 32.500 -0.009 0.000 0.917 90 K HN 0.883 nan 8.250 nan 0.000 0.478 91 G N 1.539 110.361 108.800 0.037 0.000 2.531 91 G HA2 0.597 4.556 3.960 -0.002 0.000 0.313 91 G HA3 0.597 4.556 3.960 -0.002 0.000 0.313 91 G C -1.261 173.555 174.900 -0.141 0.000 1.238 91 G CA -0.731 44.378 45.100 0.015 0.000 0.994 91 G HN 0.695 nan 8.290 nan 0.000 0.493 92 A N -0.267 122.387 122.820 -0.277 0.000 2.664 92 A HA 0.622 4.941 4.320 -0.002 0.000 0.338 92 A C 0.015 177.396 177.584 -0.338 0.000 1.280 92 A CA -0.381 51.337 52.037 -0.532 0.000 0.809 92 A CB -0.069 18.218 19.000 -1.189 0.000 1.114 92 A HN 1.050 nan 8.150 nan 0.000 0.479 93 H N -1.406 117.572 119.070 -0.154 0.000 3.899 93 H HA 0.572 5.127 4.556 -0.002 0.000 0.260 93 H C 0.324 175.647 175.328 -0.009 0.000 1.122 93 H CA 0.599 56.593 56.048 -0.091 0.000 1.165 93 H CB 0.609 30.340 29.762 -0.051 0.000 1.503 93 H HN 0.609 nan 8.280 nan 0.000 0.671 94 A N 0.916 123.589 122.820 -0.246 0.000 2.709 94 A HA 0.674 4.993 4.320 -0.002 0.000 0.241 94 A C 0.797 178.446 177.584 0.108 0.000 0.879 94 A CA 0.062 52.130 52.037 0.052 0.000 1.120 94 A CB -0.475 18.595 19.000 0.116 0.000 1.226 94 A HN 1.136 nan 8.150 nan 0.000 0.468 95 G N 0.779 109.609 108.800 0.050 0.000 2.758 95 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.686 95 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.686 95 G C -1.340 173.573 174.900 0.022 0.000 1.389 95 G CA -0.198 44.947 45.100 0.075 0.000 0.845 95 G HN 0.279 nan 8.290 nan 0.000 0.572 96 P HA -0.047 nan 4.420 nan 0.000 0.222 96 P C 1.484 178.740 177.300 -0.074 0.000 1.147 96 P CA 1.945 65.017 63.100 -0.047 0.000 0.790 96 P CB 0.066 31.742 31.700 -0.039 0.000 0.780 97 T N -2.147 112.363 114.554 -0.073 0.000 3.014 97 T HA -0.014 4.334 4.350 -0.002 0.000 0.263 97 T C 1.114 175.532 174.700 -0.471 0.000 1.078 97 T CA 0.999 62.938 62.100 -0.267 0.000 1.135 97 T CB -0.424 68.255 68.868 -0.316 0.000 0.895 97 T HN 0.213 nan 8.240 nan 0.000 0.480 98 W N 1.207 122.452 121.300 -0.092 0.000 2.735 98 W HA 0.316 4.975 4.660 -0.002 0.000 0.264 98 W C 2.013 178.477 176.519 -0.092 0.000 1.233 98 W CA -0.664 56.628 57.345 -0.089 0.000 1.408 98 W CB -0.290 29.137 29.460 -0.054 0.000 1.038 98 W HN 0.046 nan 8.180 nan 0.000 0.603 99 N N 1.361 120.060 118.700 -0.001 0.000 2.094 99 N HA -0.163 4.576 4.740 -0.002 0.000 0.191 99 N C -0.862 174.652 175.510 0.006 0.000 1.023 99 N CA 1.767 54.747 53.050 -0.116 0.000 0.857 99 N CB -1.960 36.404 38.487 -0.205 0.000 1.013 99 N HN 0.172 nan 8.380 nan 0.000 0.426 100 P HA 0.023 nan 4.420 nan 0.000 0.241 100 P C 0.830 178.159 177.300 0.049 0.000 1.191 100 P CA 0.917 64.020 63.100 0.004 0.000 0.771 100 P CB -0.041 31.635 31.700 -0.040 0.000 0.929 101 I N -3.513 117.108 120.570 0.085 0.000 3.621 101 I HA 0.388 4.557 4.170 -0.002 0.000 0.325 101 I C -0.353 175.961 176.117 0.328 0.000 1.554 101 I CA -0.676 60.721 61.300 0.162 0.000 1.053 101 I CB 0.409 38.457 38.000 0.080 0.000 1.302 101 I HN -0.186 nan 8.210 nan 0.000 0.518 102 S N 0.189 116.093 115.700 0.341 0.000 2.596 102 S HA 0.739 5.207 4.470 -0.002 0.000 0.270 102 S C -1.238 173.599 174.600 0.396 0.000 1.155 102 S CA -0.684 57.778 58.200 0.436 0.000 0.827 102 S CB 2.389 65.927 63.200 0.563 0.000 1.130 102 S HN 0.138 nan 8.310 nan 0.000 0.467 103 I N 1.318 122.082 120.570 0.323 0.000 2.378 103 I HA 0.631 4.800 4.170 -0.002 0.000 0.291 103 I C 0.503 176.615 176.117 -0.008 0.000 0.992 103 I CA 0.012 61.441 61.300 0.214 0.000 1.154 103 I CB 1.555 39.713 38.000 0.265 0.000 1.315 103 I HN 0.984 nan 8.210 nan 0.000 0.448 104 G N 7.979 116.578 108.800 -0.335 0.000 2.377 104 G HA2 0.591 4.550 3.960 -0.002 0.000 0.316 104 G HA3 0.591 4.550 3.960 -0.002 0.000 0.316 104 G C -0.547 174.274 174.900 -0.132 0.000 1.115 104 G CA -0.405 44.284 45.100 -0.684 0.000 0.952 104 G HN 0.654 nan 8.290 nan 0.000 0.441 105 I N 0.466 121.018 120.570 -0.029 0.000 2.362 105 I HA 0.738 4.906 4.170 -0.002 0.000 0.289 105 I C -0.393 175.716 176.117 -0.014 0.000 0.994 105 I CA -0.752 60.553 61.300 0.008 0.000 1.158 105 I CB 2.297 40.306 38.000 0.015 0.000 1.315 105 I HN 0.294 nan 8.210 nan 0.000 0.451 106 S N 5.814 121.398 115.700 -0.194 0.000 2.473 106 S HA 0.645 5.114 4.470 -0.002 0.000 0.307 106 S C -0.893 173.615 174.600 -0.152 0.000 1.094 106 S CA -0.463 57.572 58.200 -0.276 0.000 1.070 106 S CB 0.772 63.257 63.200 -1.192 0.000 1.019 106 S HN 0.458 nan 8.310 nan 0.000 0.480 107 F N 4.340 124.242 119.950 -0.081 0.000 2.421 107 F HA 0.390 4.916 4.527 -0.001 0.000 0.358 107 F C 0.819 176.681 175.800 0.102 0.000 1.115 107 F CA -0.577 57.422 58.000 -0.000 0.000 1.160 107 F CB 0.732 39.682 39.000 -0.083 0.000 1.123 107 F HN 0.431 nan 8.300 nan 0.000 0.508 108 M N 4.047 123.740 119.600 0.155 0.000 2.364 108 M HA 0.434 4.912 4.480 -0.002 0.000 0.342 108 M C 0.683 177.114 176.300 0.220 0.000 1.601 108 M CA 0.494 55.850 55.300 0.092 0.000 1.156 108 M CB -0.382 32.188 32.600 -0.050 0.000 1.912 108 M HN 0.844 nan 8.290 nan 0.000 0.460 109 G N 2.423 111.292 108.800 0.115 0.000 2.340 109 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.282 109 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.282 109 G C -2.026 172.684 174.900 -0.316 0.000 1.312 109 G CA -0.935 44.100 45.100 -0.108 0.000 0.942 109 G HN 0.626 nan 8.290 nan 0.000 0.495 110 N N -0.313 118.000 118.700 -0.644 0.000 2.461 110 N HA 0.494 5.233 4.740 -0.002 0.000 0.284 110 N C -1.307 173.865 175.510 -0.565 0.000 1.049 110 N CA -0.455 52.373 53.050 -0.369 0.000 0.889 110 N CB 1.413 39.754 38.487 -0.242 0.000 1.365 110 N HN 0.474 nan 8.380 nan 0.000 0.499 111 Y N 2.998 123.439 120.300 0.235 0.000 2.781 111 Y HA 0.295 4.843 4.550 -0.002 0.000 0.326 111 Y C 1.610 177.482 175.900 -0.047 0.000 1.019 111 Y CA -0.446 57.660 58.100 0.010 0.000 1.372 111 Y CB 0.487 38.906 38.460 -0.069 0.000 1.260 111 Y HN 0.426 nan 8.280 nan 0.000 0.546 112 M N 0.710 120.331 119.600 0.035 0.000 2.236 112 M HA -0.028 4.451 4.480 -0.002 0.000 0.266 112 M C 0.491 176.786 176.300 -0.008 0.000 1.070 112 M CA 1.452 56.755 55.300 0.006 0.000 1.137 112 M CB -0.218 32.391 32.600 0.015 0.000 1.378 112 M HN 0.546 nan 8.290 nan 0.000 0.426 113 N N -0.517 118.171 118.700 -0.020 0.000 2.475 113 N HA 0.163 4.902 4.740 -0.002 0.000 0.272 113 N C -0.281 175.214 175.510 -0.024 0.000 1.482 113 N CA -0.134 52.904 53.050 -0.020 0.000 0.863 113 N CB 1.332 39.804 38.487 -0.025 0.000 1.400 113 N HN 0.169 nan 8.380 nan 0.000 0.489 114 R N 1.375 121.868 120.500 -0.011 0.000 2.522 114 R HA 0.312 4.651 4.340 -0.002 0.000 0.283 114 R C -1.009 175.384 176.300 0.154 0.000 1.074 114 R CA -0.490 55.611 56.100 0.002 0.000 0.925 114 R CB 1.932 32.145 30.300 -0.145 0.000 1.205 114 R HN -0.015 nan 8.270 nan 0.000 0.436 115 V N 1.580 121.570 119.914 0.127 0.000 2.904 115 V HA 0.683 4.801 4.120 -0.002 0.000 0.305 115 V C -2.418 173.785 176.094 0.183 0.000 1.067 115 V CA -2.055 60.318 62.300 0.121 0.000 1.044 115 V CB 0.924 32.769 31.823 0.036 0.000 1.050 115 V HN 0.667 nan 8.190 nan 0.000 0.475 116 P HA 0.498 nan 4.420 nan 0.000 0.284 116 P C -2.790 174.565 177.300 0.093 0.000 1.258 116 P CA -1.716 61.417 63.100 0.055 0.000 0.824 116 P CB 0.147 31.713 31.700 -0.224 0.000 1.038 117 P HA 0.147 nan 4.420 nan 0.000 0.271 117 P C -1.937 175.421 177.300 0.097 0.000 1.218 117 P CA -1.235 61.930 63.100 0.108 0.000 0.780 117 P CB -0.458 31.312 31.700 0.117 0.000 0.901 118 P HA -0.205 nan 4.420 nan 0.000 0.218 118 P C 1.438 178.783 177.300 0.075 0.000 1.154 118 P CA 1.667 64.809 63.100 0.070 0.000 0.872 118 P CB -0.018 31.713 31.700 0.051 0.000 0.790 119 R N -0.648 119.894 120.500 0.069 0.000 2.113 119 R HA -0.195 4.143 4.340 -0.002 0.000 0.244 119 R C 2.317 178.660 176.300 0.072 0.000 1.142 119 R CA 2.049 58.185 56.100 0.060 0.000 0.953 119 R CB -1.265 29.072 30.300 0.060 0.000 0.860 119 R HN 0.169 nan 8.270 nan 0.000 0.438 120 A N 0.719 123.607 122.820 0.113 0.000 1.877 120 A HA -0.132 4.187 4.320 -0.002 0.000 0.216 120 A C 2.168 179.877 177.584 0.209 0.000 1.186 120 A CA 1.275 53.402 52.037 0.151 0.000 0.620 120 A CB -0.620 18.526 19.000 0.244 0.000 0.822 120 A HN 0.223 nan 8.150 nan 0.000 0.443 121 L N -1.199 120.167 121.223 0.239 0.000 2.127 121 L HA -0.196 4.143 4.340 -0.002 0.000 0.211 121 L C 2.867 179.818 176.870 0.134 0.000 1.089 121 L CA 1.409 56.412 54.840 0.271 0.000 0.757 121 L CB -0.542 41.644 42.059 0.212 0.000 0.899 121 L HN 0.387 nan 8.230 nan 0.000 0.434 122 R N -0.132 120.407 120.500 0.065 0.000 2.073 122 R HA -0.049 4.290 4.340 -0.002 0.000 0.229 122 R C 2.495 178.779 176.300 -0.027 0.000 1.120 122 R CA 1.107 57.208 56.100 0.002 0.000 0.967 122 R CB -0.362 29.939 30.300 0.001 0.000 0.862 122 R HN 0.317 nan 8.270 nan 0.000 0.436 123 A N 1.444 124.253 122.820 -0.019 0.000 1.908 123 A HA -0.181 4.137 4.320 -0.002 0.000 0.218 123 A C 2.361 179.883 177.584 -0.103 0.000 1.181 123 A CA 1.916 53.913 52.037 -0.067 0.000 0.627 123 A CB -0.623 18.331 19.000 -0.076 0.000 0.818 123 A HN 0.404 nan 8.150 nan 0.000 0.445 124 A N -1.313 121.462 122.820 -0.074 0.000 1.898 124 A HA -0.168 4.151 4.320 -0.002 0.000 0.216 124 A C 2.131 179.653 177.584 -0.104 0.000 1.181 124 A CA 1.825 53.823 52.037 -0.064 0.000 0.620 124 A CB -0.466 18.645 19.000 0.186 0.000 0.819 124 A HN 0.586 nan 8.150 nan 0.000 0.442 125 Q N -0.771 118.934 119.800 -0.159 0.000 2.123 125 Q HA -0.116 4.222 4.340 -0.002 0.000 0.199 125 Q C 2.045 177.957 176.000 -0.147 0.000 0.966 125 Q CA 1.488 57.144 55.803 -0.246 0.000 0.845 125 Q CB -0.154 28.407 28.738 -0.295 0.000 0.907 125 Q HN 0.713 nan 8.270 nan 0.000 0.439 126 N N -0.236 118.397 118.700 -0.112 0.000 2.084 126 N HA -0.169 4.570 4.740 -0.002 0.000 0.190 126 N C 1.399 176.857 175.510 -0.087 0.000 1.030 126 N CA 0.807 53.806 53.050 -0.085 0.000 0.849 126 N CB -0.194 38.249 38.487 -0.073 0.000 1.012 126 N HN 0.161 nan 8.380 nan 0.000 0.423 127 L N 0.840 121.993 121.223 -0.116 0.000 1.990 127 L HA -0.121 4.218 4.340 -0.002 0.000 0.213 127 L C 1.872 178.716 176.870 -0.043 0.000 1.072 127 L CA 1.636 56.395 54.840 -0.134 0.000 0.755 127 L CB -0.878 41.014 42.059 -0.278 0.000 0.889 127 L HN 0.275 nan 8.230 nan 0.000 0.432 128 L N -0.785 120.386 121.223 -0.088 0.000 2.042 128 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 128 L C 2.689 179.474 176.870 -0.142 0.000 1.076 128 L CA 1.299 56.058 54.840 -0.135 0.000 0.749 128 L CB -1.062 40.893 42.059 -0.174 0.000 0.893 128 L HN 0.441 nan 8.230 nan 0.000 0.432 129 A N -0.380 122.389 122.820 -0.085 0.000 1.883 129 A HA -0.315 4.004 4.320 -0.002 0.000 0.217 129 A C 2.536 180.065 177.584 -0.092 0.000 1.186 129 A CA 1.942 53.943 52.037 -0.060 0.000 0.624 129 A CB -1.369 17.603 19.000 -0.046 0.000 0.822 129 A HN 0.651 nan 8.150 nan 0.000 0.444 130 c N -0.229 118.321 118.600 -0.082 0.000 2.411 130 c HA 0.037 4.606 4.570 -0.002 0.000 0.279 130 c C 2.789 176.741 174.090 -0.231 0.000 1.288 130 c CA 1.163 57.437 56.329 -0.092 0.000 1.764 130 c CB -1.705 40.795 42.510 -0.016 0.000 1.974 130 c HN 0.581 nan 8.230 nan 0.000 0.498 131 G N 0.088 108.701 108.800 -0.311 0.000 2.443 131 G HA2 -0.029 3.929 3.960 -0.002 0.000 0.219 131 G HA3 -0.029 3.929 3.960 -0.002 0.000 0.219 131 G C 1.654 176.213 174.900 -0.568 0.000 1.131 131 G CA 1.231 45.833 45.100 -0.830 0.000 0.775 131 G HN 0.501 nan 8.290 nan 0.000 0.547 132 V N 1.258 120.984 119.914 -0.315 0.000 2.407 132 V HA 0.007 4.125 4.120 -0.002 0.000 0.245 132 V C 3.258 179.252 176.094 -0.167 0.000 1.041 132 V CA 1.639 63.828 62.300 -0.186 0.000 1.040 132 V CB -0.636 31.154 31.823 -0.055 0.000 0.671 132 V HN 0.418 nan 8.190 nan 0.000 0.455 133 A N -0.193 122.533 122.820 -0.157 0.000 1.940 133 A HA -0.158 4.161 4.320 -0.002 0.000 0.219 133 A C 2.110 179.601 177.584 -0.155 0.000 1.176 133 A CA 1.710 53.673 52.037 -0.124 0.000 0.631 133 A CB -0.526 18.412 19.000 -0.102 0.000 0.814 133 A HN 0.519 nan 8.150 nan 0.000 0.446 134 L N -1.410 119.665 121.223 -0.246 0.000 2.591 134 L HA 0.163 4.502 4.340 -0.002 0.000 0.228 134 L C 1.717 178.440 176.870 -0.245 0.000 1.133 134 L CA 0.494 55.175 54.840 -0.264 0.000 0.880 134 L CB -0.210 41.604 42.059 -0.408 0.000 1.033 134 L HN 0.605 nan 8.230 nan 0.000 0.450 135 G N -0.287 108.380 108.800 -0.223 0.000 2.162 135 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.260 135 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.260 135 G C 1.017 175.800 174.900 -0.195 0.000 0.976 135 G CA 0.578 45.581 45.100 -0.163 0.000 0.655 135 G HN 0.453 nan 8.290 nan 0.000 0.533 136 A N -0.899 121.709 122.820 -0.353 0.000 1.930 136 A HA 0.625 4.943 4.320 -0.002 0.000 0.215 136 A C 1.219 178.664 177.584 -0.231 0.000 1.176 136 A CA 1.141 52.957 52.037 -0.369 0.000 0.632 136 A CB 0.131 18.588 19.000 -0.905 0.000 0.819 136 A HN 0.706 nan 8.150 nan 0.000 0.445 137 L N -0.362 120.684 121.223 -0.294 0.000 2.334 137 L HA 0.414 4.753 4.340 -0.002 0.000 0.276 137 L C 0.433 177.257 176.870 -0.077 0.000 1.014 137 L CA -0.868 53.869 54.840 -0.173 0.000 0.815 137 L CB 1.709 43.568 42.059 -0.332 0.000 1.268 137 L HN 0.305 nan 8.230 nan 0.000 0.428 138 R N 0.499 121.007 120.500 0.013 0.000 2.643 138 R HA 0.024 4.362 4.340 -0.002 0.000 0.270 138 R C 1.325 177.696 176.300 0.119 0.000 1.061 138 R CA 0.482 56.610 56.100 0.048 0.000 1.107 138 R CB 1.027 31.357 30.300 0.051 0.000 0.999 138 R HN 0.845 nan 8.270 nan 0.000 0.460 139 S N 2.575 118.326 115.700 0.085 0.000 2.370 139 S HA -0.239 4.229 4.470 -0.002 0.000 0.226 139 S C 1.032 175.719 174.600 0.146 0.000 1.033 139 S CA 1.570 59.840 58.200 0.115 0.000 1.011 139 S CB -0.591 62.645 63.200 0.059 0.000 0.852 139 S HN 0.894 nan 8.310 nan 0.000 0.457 140 N N 0.856 119.610 118.700 0.090 0.000 2.362 140 N HA 0.110 4.849 4.740 -0.002 0.000 0.211 140 N C 0.135 175.658 175.510 0.021 0.000 1.170 140 N CA -0.694 52.388 53.050 0.054 0.000 0.828 140 N CB -0.490 38.003 38.487 0.009 0.000 1.034 140 N HN 0.697 nan 8.380 nan 0.000 0.475 141 Y N 0.511 120.822 120.300 0.017 0.000 2.812 141 Y HA 0.034 4.583 4.550 -0.002 0.000 0.348 141 Y C -0.215 175.720 175.900 0.058 0.000 1.274 141 Y CA -0.687 57.377 58.100 -0.061 0.000 1.489 141 Y CB 0.388 38.773 38.460 -0.124 0.000 1.348 141 Y HN 0.078 nan 8.280 nan 0.000 0.646 142 E N 1.794 122.060 120.200 0.110 0.000 2.238 142 E HA 0.597 4.946 4.350 -0.002 0.000 0.267 142 E C -1.359 175.429 176.600 0.312 0.000 0.887 142 E CA -1.202 55.268 56.400 0.116 0.000 0.769 142 E CB 2.589 32.285 29.700 -0.006 0.000 1.187 142 E HN 0.516 nan 8.360 nan 0.000 0.416 143 V N 2.677 122.777 119.914 0.311 0.000 2.547 143 V HA 0.418 4.537 4.120 -0.002 0.000 0.299 143 V C -0.248 175.947 176.094 0.168 0.000 1.040 143 V CA -0.541 61.980 62.300 0.369 0.000 0.913 143 V CB 1.642 33.805 31.823 0.567 0.000 0.992 143 V HN 0.581 nan 8.190 nan 0.000 0.449 144 K N 1.571 122.078 120.400 0.178 0.000 2.477 144 K HA 0.645 4.964 4.320 -0.002 0.000 0.255 144 K C -0.102 176.610 176.600 0.188 0.000 0.952 144 K CA -0.627 55.702 56.287 0.069 0.000 0.826 144 K CB 2.327 34.773 32.500 -0.090 0.000 1.331 144 K HN 0.877 nan 8.250 nan 0.000 0.437 145 G N 0.166 109.148 108.800 0.304 0.000 2.415 145 G HA2 0.036 3.995 3.960 -0.002 0.000 0.269 145 G HA3 0.036 3.995 3.960 -0.002 0.000 0.269 145 G C 0.485 175.506 174.900 0.203 0.000 1.209 145 G CA -0.027 45.260 45.100 0.311 0.000 0.835 145 G HN 0.910 nan 8.290 nan 0.000 0.534 146 H N 1.842 120.954 119.070 0.070 0.000 2.289 146 H HA -0.258 4.298 4.556 -0.001 0.000 0.294 146 H C 2.631 177.942 175.328 -0.028 0.000 1.095 146 H CA 1.981 58.054 56.048 0.042 0.000 1.256 146 H CB 0.262 30.087 29.762 0.106 0.000 1.359 146 H HN 0.640 nan 8.280 nan 0.000 0.487 147 R N 0.354 120.821 120.500 -0.055 0.000 2.249 147 R HA -0.109 4.230 4.340 -0.002 0.000 0.230 147 R C 0.976 177.203 176.300 -0.123 0.000 1.121 147 R CA 1.734 57.717 56.100 -0.195 0.000 0.997 147 R CB -0.064 30.039 30.300 -0.329 0.000 0.867 147 R HN 0.386 nan 8.270 nan 0.000 0.465 148 D N 0.913 121.288 120.400 -0.041 0.000 2.317 148 D HA -0.054 4.584 4.640 -0.002 0.000 0.211 148 D C 1.683 177.917 176.300 -0.110 0.000 0.966 148 D CA 1.297 55.282 54.000 -0.026 0.000 0.876 148 D CB 0.652 41.476 40.800 0.039 0.000 0.927 148 D HN 0.371 nan 8.370 nan 0.000 0.519 149 V N -3.582 116.222 119.914 -0.183 0.000 3.432 149 V HA 0.332 4.451 4.120 -0.002 0.000 0.298 149 V C 0.244 176.301 176.094 -0.062 0.000 1.464 149 V CA -0.184 61.962 62.300 -0.256 0.000 1.046 149 V CB 0.525 31.782 31.823 -0.944 0.000 0.887 149 V HN -0.151 nan 8.190 nan 0.000 0.441 150 Q N 0.354 120.119 119.800 -0.058 0.000 2.482 150 Q HA 0.446 4.784 4.340 -0.002 0.000 0.286 150 Q C -3.100 172.831 176.000 -0.114 0.000 1.007 150 Q CA -1.774 54.003 55.803 -0.043 0.000 0.801 150 Q CB 3.036 31.775 28.738 0.002 0.000 1.455 150 Q HN 0.100 nan 8.270 nan 0.000 0.398 151 P HA 0.132 nan 4.420 nan 0.000 0.273 151 P C -0.961 176.262 177.300 -0.128 0.000 1.319 151 P CA 0.412 63.461 63.100 -0.085 0.000 0.885 151 P CB 0.436 32.113 31.700 -0.038 0.000 1.015 152 T N 2.518 116.965 114.554 -0.178 0.000 2.907 152 T HA 0.161 4.509 4.350 -0.002 0.000 0.344 152 T C 0.350 174.949 174.700 -0.169 0.000 1.675 152 T CA -0.477 61.512 62.100 -0.184 0.000 1.076 152 T CB 0.505 69.164 68.868 -0.348 0.000 1.483 152 T HN -0.171 nan 8.240 nan 0.000 0.487 153 L N 2.429 123.599 121.223 -0.089 0.000 2.217 153 L HA 0.252 4.591 4.340 -0.002 0.000 0.211 153 L C 1.816 178.600 176.870 -0.144 0.000 1.107 153 L CA 1.311 56.094 54.840 -0.096 0.000 0.783 153 L CB -1.005 41.045 42.059 -0.015 0.000 0.919 153 L HN 0.766 nan 8.230 nan 0.000 0.442 154 S N 1.371 117.040 115.700 -0.052 0.000 2.558 154 S HA 0.003 4.472 4.470 -0.002 0.000 0.287 154 S C -1.407 173.126 174.600 -0.112 0.000 1.321 154 S CA -0.673 57.488 58.200 -0.065 0.000 1.048 154 S CB 0.439 63.895 63.200 0.425 0.000 0.844 154 S HN 0.141 nan 8.310 nan 0.000 0.512 155 P HA 0.228 nan 4.420 nan 0.000 0.253 155 P C 0.382 177.229 177.300 -0.755 0.000 1.260 155 P CA 0.528 63.438 63.100 -0.317 0.000 0.800 155 P CB -0.738 30.901 31.700 -0.102 0.000 1.162 156 G N 0.863 109.328 108.800 -0.557 0.000 3.055 156 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.685 156 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.685 156 G C 0.030 174.846 174.900 -0.140 0.000 1.212 156 G CA -0.486 44.403 45.100 -0.352 0.000 0.822 156 G HN -0.106 nan 8.290 nan 0.000 0.610 157 D N 0.884 121.232 120.400 -0.087 0.000 2.154 157 D HA -0.173 4.465 4.640 -0.002 0.000 0.190 157 D C 2.537 178.832 176.300 -0.007 0.000 1.003 157 D CA 1.495 55.477 54.000 -0.029 0.000 0.849 157 D CB 0.092 40.875 40.800 -0.028 0.000 0.942 157 D HN 0.420 nan 8.370 nan 0.000 0.446 158 R N 0.115 120.602 120.500 -0.022 0.000 2.070 158 R HA -0.094 4.245 4.340 -0.002 0.000 0.233 158 R C 2.392 178.628 176.300 -0.105 0.000 1.137 158 R CA 0.422 56.499 56.100 -0.037 0.000 0.945 158 R CB -1.251 29.052 30.300 0.004 0.000 0.845 158 R HN 0.243 nan 8.270 nan 0.000 0.430 159 L N 0.209 121.345 121.223 -0.146 0.000 2.046 159 L HA -0.170 4.168 4.340 -0.002 0.000 0.208 159 L C 2.187 178.871 176.870 -0.311 0.000 1.077 159 L CA 1.566 56.215 54.840 -0.317 0.000 0.747 159 L CB -0.913 40.867 42.059 -0.466 0.000 0.896 159 L HN 0.140 nan 8.230 nan 0.000 0.432 160 Y N 0.824 120.930 120.300 -0.323 0.000 2.193 160 Y HA -0.297 4.252 4.550 -0.001 0.000 0.285 160 Y C 2.379 178.059 175.900 -0.367 0.000 1.166 160 Y CA 2.272 60.180 58.100 -0.319 0.000 1.181 160 Y CB -0.186 38.140 38.460 -0.223 0.000 0.976 160 Y HN 0.428 nan 8.280 nan 0.000 0.520 161 E N -0.606 119.406 120.200 -0.314 0.000 2.072 161 E HA -0.176 4.173 4.350 -0.002 0.000 0.191 161 E C 2.185 178.538 176.600 -0.412 0.000 0.985 161 E CA 1.176 57.362 56.400 -0.356 0.000 0.801 161 E CB -0.114 29.477 29.700 -0.183 0.000 0.750 161 E HN 0.371 nan 8.360 nan 0.000 0.452 162 I N 1.735 122.082 120.570 -0.371 0.000 2.127 162 I HA -0.263 3.906 4.170 -0.002 0.000 0.241 162 I C 2.756 178.495 176.117 -0.630 0.000 1.075 162 I CA 1.419 62.508 61.300 -0.352 0.000 1.334 162 I CB -1.140 36.686 38.000 -0.291 0.000 1.040 162 I HN 0.244 nan 8.210 nan 0.000 0.405 163 I N -1.004 118.965 120.570 -1.001 0.000 2.546 163 I HA -0.195 3.974 4.170 -0.002 0.000 0.255 163 I C 2.133 177.571 176.117 -1.131 0.000 1.163 163 I CA 1.136 61.459 61.300 -1.627 0.000 1.457 163 I CB -0.646 36.509 38.000 -1.409 0.000 1.092 163 I HN 0.191 nan 8.210 nan 0.000 0.434 164 Q N 0.630 119.743 119.800 -1.145 0.000 2.541 164 Q HA -0.104 4.235 4.340 -0.002 0.000 0.215 164 Q C 1.725 177.385 176.000 -0.567 0.000 0.977 164 Q CA 1.288 56.296 55.803 -1.325 0.000 0.934 164 Q CB -0.029 28.006 28.738 -1.171 0.000 0.988 164 Q HN 0.535 nan 8.270 nan 0.000 0.521 165 T N -0.669 113.664 114.554 -0.369 0.000 3.037 165 T HA -0.003 4.345 4.350 -0.002 0.000 0.251 165 T C -0.237 174.568 174.700 0.175 0.000 1.079 165 T CA -0.237 61.820 62.100 -0.072 0.000 1.067 165 T CB 0.167 69.019 68.868 -0.027 0.000 0.948 165 T HN 0.202 nan 8.240 nan 0.000 0.496 166 W N 2.772 124.047 121.300 -0.041 0.000 2.170 166 W HA 0.204 4.864 4.660 -0.000 0.000 0.342 166 W C 1.834 178.383 176.519 0.050 0.000 1.294 166 W CA -1.022 56.348 57.345 0.043 0.000 1.246 166 W CB -0.137 29.393 29.460 0.117 0.000 1.156 166 W HN 0.169 nan 8.180 nan 0.000 0.572 167 S N 0.321 116.138 115.700 0.196 0.000 2.507 167 S HA -0.172 4.297 4.470 -0.002 0.000 0.235 167 S C 1.118 175.631 174.600 -0.145 0.000 0.988 167 S CA 1.166 59.356 58.200 -0.015 0.000 0.944 167 S CB -0.403 62.714 63.200 -0.139 0.000 0.762 167 S HN 0.583 nan 8.310 nan 0.000 0.526 168 H N -1.041 118.084 119.070 0.091 0.000 2.622 168 H HA 0.255 4.809 4.556 -0.002 0.000 0.269 168 H C -0.319 175.078 175.328 0.115 0.000 0.977 168 H CA -0.354 55.672 56.048 -0.037 0.000 1.179 168 H CB -0.011 29.581 29.762 -0.285 0.000 1.458 168 H HN 0.511 nan 8.280 nan 0.000 0.531 169 Y N 2.306 122.734 120.300 0.212 0.000 2.511 169 Y HA 0.134 4.682 4.550 -0.002 0.000 0.332 169 Y C 0.244 176.192 175.900 0.079 0.000 1.177 169 Y CA 0.274 58.457 58.100 0.139 0.000 1.422 169 Y CB 0.343 38.831 38.460 0.046 0.000 1.271 169 Y HN -0.035 nan 8.280 nan 0.000 0.550 170 R N 4.828 124.973 120.500 -0.591 0.000 2.585 170 R HA 0.655 4.994 4.340 -0.002 0.000 0.288 170 R C -1.735 174.293 176.300 -0.452 0.000 1.194 170 R CA -0.294 55.594 56.100 -0.353 0.000 1.006 170 R CB 0.534 30.777 30.300 -0.094 0.000 1.229 170 R HN 0.808 nan 8.270 nan 0.000 0.412 171 A N 0.000 122.593 122.820 -0.378 0.000 2.254 171 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 171 A CA 0.000 51.929 52.037 -0.180 0.000 0.836 171 A CB 0.000 18.971 19.000 -0.049 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486