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 3d6r_1_B DATA FIRST_RESID 83 DATA SEQUENCE SSPAPRYITD MSIEEISREW YMLMPRQKIT GGLMVKMDQA IMDKRITLKA DATA SEQUENCE NFSVLFDQLE TLVSLRAFTD DGAIVAEISP IPSMPGHSTE DVKNAIGILI DATA SEQUENCE GGLEWNDNSI RASENIQRFA XXXXXXXXXX XXXXXQKRYM AR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 83 S HA 0.000 nan 4.470 nan 0.000 0.327 83 S C 0.000 174.703 174.600 0.172 0.000 1.055 83 S CA 0.000 58.339 58.200 0.232 0.000 1.107 83 S CB 0.000 63.428 63.200 0.380 0.000 0.593 84 S N 2.348 118.037 115.700 -0.019 0.000 2.545 84 S HA 0.449 4.920 4.470 0.001 0.000 0.275 84 S C -1.622 172.626 174.600 -0.586 0.000 1.299 84 S CA -1.352 56.747 58.200 -0.168 0.000 1.048 84 S CB 0.529 63.652 63.200 -0.128 0.000 0.938 84 S HN 0.526 nan 8.310 nan 0.000 0.496 85 P HA 0.236 nan 4.420 nan 0.000 0.255 85 P C 0.031 177.039 177.300 -0.487 0.000 1.248 85 P CA 0.025 62.522 63.100 -1.004 0.000 0.807 85 P CB -0.013 31.500 31.700 -0.311 0.000 1.150 86 A N 1.470 124.104 122.820 -0.309 0.000 2.287 86 A HA 0.556 4.876 4.320 0.001 0.000 0.273 86 A C -2.316 175.176 177.584 -0.155 0.000 1.091 86 A CA -1.676 50.257 52.037 -0.173 0.000 0.817 86 A CB -0.899 18.033 19.000 -0.113 0.000 1.069 86 A HN -0.014 nan 8.150 nan 0.000 0.492 87 P HA 0.198 nan 4.420 nan 0.000 0.265 87 P C -0.518 176.743 177.300 -0.064 0.000 1.193 87 P CA 0.396 63.459 63.100 -0.062 0.000 0.765 87 P CB 0.320 32.005 31.700 -0.025 0.000 0.823 88 R N 2.839 123.295 120.500 -0.074 0.000 2.575 88 R HA 0.370 4.711 4.340 0.001 0.000 0.293 88 R C -1.396 174.854 176.300 -0.083 0.000 0.983 88 R CA -0.837 55.218 56.100 -0.076 0.000 0.887 88 R CB 0.811 31.042 30.300 -0.116 0.000 1.184 88 R HN 0.334 nan 8.270 nan 0.000 0.445 89 Y N 5.601 125.785 120.300 -0.193 0.000 2.336 89 Y HA 0.324 4.874 4.550 0.001 0.000 0.335 89 Y C -0.456 175.246 175.900 -0.330 0.000 1.046 89 Y CA -0.315 57.643 58.100 -0.236 0.000 1.198 89 Y CB 0.720 39.086 38.460 -0.157 0.000 1.182 89 Y HN 0.380 nan 8.280 nan 0.000 0.502 90 I N 5.384 125.400 120.570 -0.924 0.000 2.474 90 I HA 0.332 4.503 4.170 0.001 0.000 0.294 90 I C -0.204 175.331 176.117 -0.970 0.000 1.005 90 I CA -0.557 60.195 61.300 -0.913 0.000 1.113 90 I CB 1.663 38.903 38.000 -1.267 0.000 1.289 90 I HN 0.633 nan 8.210 nan 0.000 0.436 91 T N 0.222 114.465 114.554 -0.519 0.000 2.861 91 T HA 0.476 4.827 4.350 0.001 0.000 0.287 91 T C -0.057 174.544 174.700 -0.165 0.000 1.003 91 T CA -0.635 61.261 62.100 -0.340 0.000 0.977 91 T CB 2.612 71.375 68.868 -0.175 0.000 0.996 91 T HN 0.418 nan 8.240 nan 0.000 0.448 92 D N 1.399 121.746 120.400 -0.089 0.000 2.422 92 D HA 0.244 4.884 4.640 0.001 0.000 0.218 92 D C 0.361 176.625 176.300 -0.061 0.000 1.047 92 D CA 0.597 54.574 54.000 -0.038 0.000 0.885 92 D CB 0.379 41.191 40.800 0.020 0.000 1.035 92 D HN 0.550 nan 8.370 nan 0.000 0.502 93 M N 0.733 120.311 119.600 -0.037 0.000 2.364 93 M HA 0.222 4.703 4.480 0.001 0.000 0.334 93 M C 0.429 176.728 176.300 -0.002 0.000 1.107 93 M CA -0.590 54.696 55.300 -0.023 0.000 0.988 93 M CB 2.408 35.042 32.600 0.057 0.000 1.673 93 M HN -0.195 nan 8.290 nan 0.000 0.441 94 S N 1.917 117.614 115.700 -0.006 0.000 2.596 94 S HA 0.166 4.637 4.470 0.001 0.000 0.260 94 S C 0.980 175.607 174.600 0.045 0.000 1.336 94 S CA -0.596 57.614 58.200 0.015 0.000 0.993 94 S CB 0.574 63.778 63.200 0.006 0.000 0.923 94 S HN 0.855 nan 8.310 nan 0.000 0.567 95 I N 0.148 120.746 120.570 0.046 0.000 2.567 95 I HA -0.138 4.033 4.170 0.001 0.000 0.257 95 I C 2.577 178.729 176.117 0.059 0.000 1.184 95 I CA 1.573 62.906 61.300 0.055 0.000 1.451 95 I CB -0.241 37.784 38.000 0.041 0.000 1.089 95 I HN 0.868 nan 8.210 nan 0.000 0.441 96 E N 1.259 121.493 120.200 0.056 0.000 2.046 96 E HA -0.247 4.103 4.350 0.001 0.000 0.190 96 E C 1.883 178.539 176.600 0.094 0.000 0.982 96 E CA 1.595 58.035 56.400 0.067 0.000 0.800 96 E CB -0.075 29.660 29.700 0.058 0.000 0.756 96 E HN 0.618 nan 8.360 nan 0.000 0.449 97 E N 0.529 120.792 120.200 0.105 0.000 2.077 97 E HA -0.130 4.220 4.350 0.001 0.000 0.193 97 E C 2.278 178.981 176.600 0.173 0.000 0.989 97 E CA 1.008 57.515 56.400 0.179 0.000 0.800 97 E CB -0.131 29.676 29.700 0.177 0.000 0.746 97 E HN 0.287 nan 8.360 nan 0.000 0.452 98 I N 0.260 120.908 120.570 0.131 0.000 2.761 98 I HA -0.151 4.020 4.170 0.001 0.000 0.261 98 I C 1.522 177.700 176.117 0.102 0.000 1.198 98 I CA 0.784 62.153 61.300 0.114 0.000 1.482 98 I CB 0.255 38.321 38.000 0.111 0.000 1.100 98 I HN -0.040 nan 8.210 nan 0.000 0.445 99 S N 0.125 115.882 115.700 0.095 0.000 2.503 99 S HA 0.084 4.554 4.470 0.001 0.000 0.217 99 S C 0.915 175.571 174.600 0.093 0.000 0.999 99 S CA -0.289 57.962 58.200 0.084 0.000 0.914 99 S CB -0.167 63.074 63.200 0.067 0.000 0.782 99 S HN 0.314 nan 8.310 nan 0.000 0.520 100 R N 2.810 123.375 120.500 0.110 0.000 2.504 100 R HA -0.020 4.321 4.340 0.001 0.000 0.291 100 R C -0.443 175.939 176.300 0.137 0.000 0.974 100 R CA 0.428 56.600 56.100 0.120 0.000 1.077 100 R CB 0.189 30.571 30.300 0.136 0.000 0.926 100 R HN 0.324 nan 8.270 nan 0.000 0.407 101 E N 5.297 125.534 120.200 0.062 0.000 2.366 101 E HA -0.010 4.341 4.350 0.001 0.000 0.266 101 E C -0.460 176.059 176.600 -0.136 0.000 1.015 101 E CA 0.306 56.655 56.400 -0.086 0.000 0.906 101 E CB 0.472 30.086 29.700 -0.144 0.000 0.979 101 E HN 0.482 nan 8.360 nan 0.000 0.443 102 W N 3.281 124.291 121.300 -0.483 0.000 2.929 102 W HA 0.539 5.200 4.660 0.001 0.000 0.345 102 W C -1.578 174.527 176.519 -0.690 0.000 1.151 102 W CA -1.036 56.037 57.345 -0.452 0.000 1.111 102 W CB 0.282 29.624 29.460 -0.196 0.000 1.449 102 W HN 0.400 nan 8.180 nan 0.000 0.572 103 Y N 0.696 121.029 120.300 0.055 0.000 2.545 103 Y HA 0.600 5.151 4.550 0.001 0.000 0.348 103 Y C 0.034 175.926 175.900 -0.013 0.000 1.002 103 Y CA -1.495 56.524 58.100 -0.136 0.000 1.039 103 Y CB 2.633 41.065 38.460 -0.046 0.000 1.271 103 Y HN 0.094 nan 8.280 nan 0.000 0.467 104 M N 2.740 122.366 119.600 0.044 0.000 2.190 104 M HA 0.215 4.696 4.480 0.001 0.000 0.312 104 M C 0.333 176.675 176.300 0.069 0.000 0.990 104 M CA -0.696 54.655 55.300 0.085 0.000 0.927 104 M CB 1.887 34.495 32.600 0.014 0.000 1.571 104 M HN 0.798 nan 8.290 nan 0.000 0.427 105 L N 4.169 125.440 121.223 0.081 0.000 2.012 105 L HA 0.037 4.378 4.340 0.001 0.000 0.210 105 L C 0.379 177.270 176.870 0.034 0.000 1.073 105 L CA 2.146 57.015 54.840 0.049 0.000 0.748 105 L CB 0.027 42.115 42.059 0.049 0.000 0.891 105 L HN 0.692 nan 8.230 nan 0.000 0.431 106 M N 0.794 120.418 119.600 0.040 0.000 2.065 106 M HA 0.335 4.816 4.480 0.001 0.000 0.308 106 M C -2.341 173.975 176.300 0.028 0.000 0.939 106 M CA -1.706 53.611 55.300 0.027 0.000 0.890 106 M CB 1.417 34.034 32.600 0.028 0.000 1.383 106 M HN -0.129 nan 8.290 nan 0.000 0.381 107 P HA 0.177 nan 4.420 nan 0.000 0.271 107 P C -0.812 176.492 177.300 0.006 0.000 1.226 107 P CA -0.029 63.071 63.100 -0.001 0.000 0.765 107 P CB 0.626 32.305 31.700 -0.036 0.000 0.835 108 R N 2.695 123.209 120.500 0.024 0.000 2.795 108 R HA 0.531 4.872 4.340 0.001 0.000 0.275 108 R C -0.121 176.197 176.300 0.030 0.000 0.981 108 R CA -0.751 55.361 56.100 0.020 0.000 0.917 108 R CB 2.390 32.705 30.300 0.024 0.000 1.202 108 R HN 0.587 nan 8.270 nan 0.000 0.469 109 Q N 0.224 120.036 119.800 0.020 0.000 2.462 109 Q HA 0.629 4.969 4.340 0.001 0.000 0.285 109 Q C -1.371 174.642 176.000 0.021 0.000 1.035 109 Q CA -1.068 54.750 55.803 0.026 0.000 0.799 109 Q CB 3.027 31.774 28.738 0.016 0.000 1.452 109 Q HN 0.337 nan 8.270 nan 0.000 0.404 110 K N 1.811 122.226 120.400 0.025 0.000 2.535 110 K HA 0.498 4.819 4.320 0.001 0.000 0.251 110 K C -1.378 175.233 176.600 0.019 0.000 0.942 110 K CA -0.527 55.772 56.287 0.020 0.000 0.798 110 K CB 2.084 34.599 32.500 0.024 0.000 1.267 110 K HN 0.628 nan 8.250 nan 0.000 0.434 111 I N 1.498 122.077 120.570 0.016 0.000 2.385 111 I HA 0.229 4.400 4.170 0.001 0.000 0.294 111 I C 0.113 176.240 176.117 0.017 0.000 0.988 111 I CA -0.330 60.980 61.300 0.016 0.000 1.265 111 I CB 1.927 39.937 38.000 0.016 0.000 1.388 111 I HN 0.431 nan 8.210 nan 0.000 0.480 112 T N 4.566 119.130 114.554 0.016 0.000 3.066 112 T HA 0.549 4.900 4.350 0.001 0.000 0.318 112 T C 0.188 174.903 174.700 0.025 0.000 0.979 112 T CA 0.435 62.546 62.100 0.018 0.000 1.025 112 T CB 0.442 69.319 68.868 0.015 0.000 1.002 112 T HN 1.072 nan 8.240 nan 0.000 0.453 113 G N 4.202 113.021 108.800 0.032 0.000 2.583 113 G HA2 -0.219 3.742 3.960 0.001 0.000 0.292 113 G HA3 -0.219 3.742 3.960 0.001 0.000 0.292 113 G C 0.992 175.925 174.900 0.054 0.000 1.203 113 G CA 0.345 45.471 45.100 0.045 0.000 0.987 113 G HN 1.527 nan 8.290 nan 0.000 0.554 114 G N -0.103 108.749 108.800 0.087 0.000 3.181 114 G HA2 0.503 4.463 3.960 0.001 0.000 0.219 114 G HA3 0.503 4.463 3.960 0.001 0.000 0.219 114 G C 0.426 175.375 174.900 0.081 0.000 1.182 114 G CA 0.394 45.556 45.100 0.104 0.000 0.791 114 G HN 0.616 nan 8.290 nan 0.000 0.537 115 L N 0.256 121.496 121.223 0.029 0.000 2.346 115 L HA 0.640 4.981 4.340 0.001 0.000 0.274 115 L C -0.444 176.423 176.870 -0.005 0.000 1.007 115 L CA -1.132 53.691 54.840 -0.028 0.000 0.818 115 L CB 2.246 44.248 42.059 -0.096 0.000 1.284 115 L HN 0.019 nan 8.230 nan 0.000 0.424 116 M N 3.250 122.848 119.600 -0.002 0.000 2.268 116 M HA 0.506 4.986 4.480 0.001 0.000 0.344 116 M C -1.339 174.973 176.300 0.021 0.000 1.106 116 M CA -0.356 54.953 55.300 0.015 0.000 1.010 116 M CB 1.548 34.163 32.600 0.026 0.000 1.649 116 M HN 0.206 nan 8.290 nan 0.000 0.443 117 V N 5.576 125.507 119.914 0.028 0.000 2.384 117 V HA 0.557 4.678 4.120 0.001 0.000 0.287 117 V C -0.427 175.709 176.094 0.070 0.000 1.020 117 V CA -0.754 61.570 62.300 0.040 0.000 0.850 117 V CB 1.289 33.128 31.823 0.027 0.000 0.987 117 V HN 0.790 nan 8.190 nan 0.000 0.436 118 K N 6.057 126.530 120.400 0.123 0.000 2.270 118 K HA 0.889 5.210 4.320 0.001 0.000 0.255 118 K C -0.700 176.041 176.600 0.235 0.000 0.936 118 K CA -0.643 55.751 56.287 0.178 0.000 0.809 118 K CB 2.332 34.968 32.500 0.227 0.000 1.131 118 K HN 0.849 nan 8.250 nan 0.000 0.427 119 M N -0.421 119.295 119.600 0.193 0.000 2.520 119 M HA 0.415 4.895 4.480 0.001 0.000 0.283 119 M C -1.530 174.874 176.300 0.172 0.000 1.237 119 M CA -0.938 54.472 55.300 0.184 0.000 0.885 119 M CB 2.132 34.791 32.600 0.098 0.000 1.727 119 M HN 0.244 nan 8.290 nan 0.000 0.468 120 D N 1.950 122.463 120.400 0.187 0.000 2.365 120 D HA 0.151 4.792 4.640 0.001 0.000 0.237 120 D C 0.452 176.809 176.300 0.095 0.000 1.190 120 D CA 0.299 54.387 54.000 0.146 0.000 0.867 120 D CB 1.664 42.572 40.800 0.179 0.000 1.050 120 D HN 0.860 nan 8.370 nan 0.000 0.491 121 Q N 3.273 123.116 119.800 0.072 0.000 2.437 121 Q HA -0.044 4.297 4.340 0.001 0.000 0.210 121 Q C 1.448 177.481 176.000 0.054 0.000 0.972 121 Q CA 1.364 57.200 55.803 0.056 0.000 0.903 121 Q CB 0.070 28.828 28.738 0.034 0.000 0.967 121 Q HN 0.550 nan 8.270 nan 0.000 0.486 122 A N -0.111 122.744 122.820 0.057 0.000 2.016 122 A HA 0.062 4.383 4.320 0.001 0.000 0.217 122 A C 0.538 178.153 177.584 0.051 0.000 1.162 122 A CA 0.105 52.173 52.037 0.051 0.000 0.662 122 A CB -0.126 18.904 19.000 0.051 0.000 0.812 122 A HN 0.330 nan 8.150 nan 0.000 0.450 123 I N 1.589 122.193 120.570 0.057 0.000 2.533 123 I HA 0.224 4.394 4.170 0.001 0.000 0.284 123 I C 0.295 176.439 176.117 0.045 0.000 1.109 123 I CA 0.757 62.087 61.300 0.049 0.000 1.412 123 I CB -0.473 37.556 38.000 0.049 0.000 1.396 123 I HN 0.541 nan 8.210 nan 0.000 0.543 124 M N 4.105 123.726 119.600 0.034 0.000 2.569 124 M HA 0.481 4.962 4.480 0.001 0.000 0.279 124 M C -0.520 175.791 176.300 0.018 0.000 1.253 124 M CA -0.648 54.670 55.300 0.030 0.000 0.867 124 M CB 2.690 35.306 32.600 0.027 0.000 1.727 124 M HN 0.417 nan 8.290 nan 0.000 0.467 125 D N -0.054 120.355 120.400 0.015 0.000 2.882 125 D HA -0.120 4.521 4.640 0.001 0.000 0.229 125 D C -0.752 175.553 176.300 0.007 0.000 1.167 125 D CA 1.133 55.136 54.000 0.006 0.000 0.759 125 D CB -0.702 40.096 40.800 -0.004 0.000 1.088 125 D HN 0.565 nan 8.370 nan 0.000 0.425 126 K N 0.377 120.785 120.400 0.013 0.000 2.166 126 K HA 0.463 4.784 4.320 0.001 0.000 0.245 126 K C 0.533 177.141 176.600 0.013 0.000 0.967 126 K CA -0.736 55.559 56.287 0.015 0.000 0.863 126 K CB 2.040 34.552 32.500 0.021 0.000 1.107 126 K HN 0.047 nan 8.250 nan 0.000 0.436 127 R N 2.077 122.586 120.500 0.015 0.000 2.340 127 R HA 0.286 4.626 4.340 0.001 0.000 0.300 127 R C -0.537 175.778 176.300 0.024 0.000 1.069 127 R CA -0.286 55.822 56.100 0.015 0.000 0.984 127 R CB 0.429 30.737 30.300 0.013 0.000 1.003 127 R HN 0.398 nan 8.270 nan 0.000 0.459 128 I N 3.554 124.138 120.570 0.023 0.000 2.498 128 I HA 0.247 4.418 4.170 0.001 0.000 0.290 128 I C -0.387 175.755 176.117 0.042 0.000 1.032 128 I CA -0.577 60.742 61.300 0.033 0.000 1.073 128 I CB 2.017 40.026 38.000 0.014 0.000 1.251 128 I HN 0.633 nan 8.210 nan 0.000 0.426 129 T N 6.756 121.357 114.554 0.079 0.000 2.779 129 T HA 0.592 4.943 4.350 0.001 0.000 0.280 129 T C 0.114 174.891 174.700 0.129 0.000 0.987 129 T CA -0.492 61.656 62.100 0.080 0.000 0.966 129 T CB 1.289 70.193 68.868 0.060 0.000 0.933 129 T HN 0.247 nan 8.240 nan 0.000 0.442 130 L N 3.859 125.131 121.223 0.080 0.000 2.292 130 L HA 0.539 4.879 4.340 0.001 0.000 0.284 130 L C 0.395 177.326 176.870 0.103 0.000 1.065 130 L CA -0.498 54.393 54.840 0.086 0.000 0.806 130 L CB 0.613 42.691 42.059 0.032 0.000 1.175 130 L HN 0.409 nan 8.230 nan 0.000 0.431 131 K N 2.744 123.239 120.400 0.159 0.000 2.422 131 K HA 0.848 5.169 4.320 0.001 0.000 0.251 131 K C -1.149 175.543 176.600 0.153 0.000 0.933 131 K CA -0.664 55.703 56.287 0.132 0.000 0.798 131 K CB 2.764 35.310 32.500 0.077 0.000 1.238 131 K HN 0.674 nan 8.250 nan 0.000 0.428 132 A N 2.364 125.287 122.820 0.172 0.000 2.475 132 A HA 0.620 4.941 4.320 0.001 0.000 0.301 132 A C -1.423 176.308 177.584 0.245 0.000 1.059 132 A CA -0.915 51.257 52.037 0.225 0.000 0.710 132 A CB 1.176 20.307 19.000 0.218 0.000 1.288 132 A HN 0.661 nan 8.150 nan 0.000 0.408 133 N N 0.623 119.419 118.700 0.160 0.000 2.372 133 N HA 0.855 5.596 4.740 0.001 0.000 0.291 133 N C -1.016 174.492 175.510 -0.003 0.000 1.024 133 N CA -0.053 52.930 53.050 -0.112 0.000 0.873 133 N CB 1.249 39.678 38.487 -0.096 0.000 1.206 133 N HN 0.640 nan 8.380 nan 0.000 0.486 134 F N -2.000 117.691 119.950 -0.433 0.000 2.770 134 F HA 0.572 5.100 4.527 0.001 0.000 0.313 134 F C -0.596 175.030 175.800 -0.290 0.000 1.154 134 F CA -1.341 56.524 58.000 -0.224 0.000 0.923 134 F CB 0.547 39.486 39.000 -0.102 0.000 1.301 134 F HN 0.259 nan 8.300 nan 0.000 0.449 135 S N 1.149 116.922 115.700 0.122 0.000 2.578 135 S HA 0.841 5.312 4.470 0.001 0.000 0.283 135 S C -0.561 174.102 174.600 0.105 0.000 1.195 135 S CA -0.158 58.079 58.200 0.061 0.000 1.050 135 S CB 1.526 64.813 63.200 0.144 0.000 1.012 135 S HN 1.628 nan 8.310 nan 0.000 0.511 136 V N 0.489 120.382 119.914 -0.033 0.000 2.919 136 V HA 0.722 4.843 4.120 0.001 0.000 0.316 136 V C -0.805 175.276 176.094 -0.021 0.000 1.077 136 V CA -1.231 61.064 62.300 -0.009 0.000 0.977 136 V CB 1.146 32.864 31.823 -0.175 0.000 1.039 136 V HN 0.918 nan 8.190 nan 0.000 0.441 137 L N 3.210 124.451 121.223 0.031 0.000 2.319 137 L HA 0.582 4.923 4.340 0.001 0.000 0.281 137 L C -0.648 176.304 176.870 0.138 0.000 1.005 137 L CA -0.605 54.228 54.840 -0.011 0.000 0.828 137 L CB 1.048 43.123 42.059 0.027 0.000 1.227 137 L HN 0.818 nan 8.230 nan 0.000 0.415 138 F N 3.827 123.815 119.950 0.064 0.000 2.442 138 F HA -0.299 4.229 4.527 0.002 0.000 0.255 138 F C 0.691 176.584 175.800 0.155 0.000 1.042 138 F CA 0.388 58.444 58.000 0.093 0.000 0.979 138 F CB -0.832 38.210 39.000 0.069 0.000 1.158 138 F HN 0.768 nan 8.300 nan 0.000 0.818 139 D N -0.232 120.430 120.400 0.437 0.000 3.059 139 D HA -0.262 4.378 4.640 0.001 0.000 0.213 139 D C 0.199 176.811 176.300 0.521 0.000 1.144 139 D CA 1.746 56.076 54.000 0.550 0.000 0.975 139 D CB -0.564 40.419 40.800 0.304 0.000 1.125 139 D HN 0.645 nan 8.370 nan 0.000 0.412 140 Q N 0.136 120.168 119.800 0.386 0.000 2.304 140 Q HA 0.537 4.878 4.340 0.001 0.000 0.270 140 Q C -0.931 175.198 176.000 0.216 0.000 1.035 140 Q CA -0.728 55.243 55.803 0.281 0.000 0.781 140 Q CB 1.650 30.499 28.738 0.186 0.000 1.261 140 Q HN 0.278 nan 8.270 nan 0.000 0.444 141 L N 3.108 124.442 121.223 0.184 0.000 2.578 141 L HA 0.040 4.381 4.340 0.001 0.000 0.279 141 L C 0.600 177.532 176.870 0.103 0.000 1.227 141 L CA 0.602 55.509 54.840 0.112 0.000 0.900 141 L CB 0.693 42.660 42.059 -0.154 0.000 1.144 141 L HN 0.963 nan 8.230 nan 0.000 0.496 142 E N 2.509 122.785 120.200 0.125 0.000 2.207 142 E HA 0.122 4.473 4.350 0.001 0.000 0.197 142 E C -0.297 176.358 176.600 0.092 0.000 0.914 142 E CA 0.393 56.845 56.400 0.087 0.000 0.914 142 E CB 0.541 30.278 29.700 0.061 0.000 0.893 142 E HN 0.603 nan 8.360 nan 0.000 0.479 143 T N 1.314 115.961 114.554 0.154 0.000 2.881 143 T HA 0.441 4.792 4.350 0.001 0.000 0.291 143 T C -1.438 173.464 174.700 0.337 0.000 0.990 143 T CA -0.600 61.629 62.100 0.214 0.000 0.976 143 T CB 1.174 70.108 68.868 0.110 0.000 0.970 143 T HN 0.183 nan 8.240 nan 0.000 0.438 144 L N 5.456 126.943 121.223 0.439 0.000 2.290 144 L HA 0.450 4.790 4.340 0.001 0.000 0.284 144 L C 0.832 177.833 176.870 0.218 0.000 1.078 144 L CA 0.328 55.302 54.840 0.223 0.000 0.815 144 L CB 0.851 42.891 42.059 -0.032 0.000 1.162 144 L HN 0.537 nan 8.230 nan 0.000 0.435 145 V N 2.627 122.671 119.914 0.217 0.000 2.492 145 V HA 0.230 4.351 4.120 0.001 0.000 0.241 145 V C 0.701 176.871 176.094 0.126 0.000 1.041 145 V CA 1.061 63.476 62.300 0.191 0.000 1.057 145 V CB 0.144 32.118 31.823 0.252 0.000 0.711 145 V HN 0.846 nan 8.190 nan 0.000 0.468 146 S N -0.890 114.879 115.700 0.115 0.000 2.560 146 S HA 0.523 4.994 4.470 0.001 0.000 0.283 146 S C -1.666 172.975 174.600 0.069 0.000 1.141 146 S CA -0.537 57.707 58.200 0.073 0.000 0.902 146 S CB 1.533 64.780 63.200 0.079 0.000 1.104 146 S HN 0.276 nan 8.310 nan 0.000 0.454 147 L N 4.834 126.070 121.223 0.021 0.000 2.333 147 L HA 0.771 5.112 4.340 0.001 0.000 0.280 147 L C -0.704 176.138 176.870 -0.047 0.000 1.004 147 L CA -0.505 54.344 54.840 0.015 0.000 0.820 147 L CB 1.162 43.212 42.059 -0.015 0.000 1.247 147 L HN 0.799 nan 8.230 nan 0.000 0.416 148 R N 3.697 124.175 120.500 -0.036 0.000 2.750 148 R HA 0.782 5.123 4.340 0.001 0.000 0.281 148 R C -1.103 175.060 176.300 -0.228 0.000 0.972 148 R CA -0.788 55.153 56.100 -0.264 0.000 0.912 148 R CB 2.109 32.151 30.300 -0.430 0.000 1.187 148 R HN 0.704 nan 8.270 nan 0.000 0.464 149 A N 2.914 125.466 122.820 -0.446 0.000 2.288 149 A HA 0.670 4.991 4.320 0.001 0.000 0.320 149 A C -1.114 176.215 177.584 -0.426 0.000 1.217 149 A CA -0.393 51.491 52.037 -0.254 0.000 0.840 149 A CB 0.283 19.166 19.000 -0.195 0.000 1.179 149 A HN 0.571 nan 8.150 nan 0.000 0.504 150 F N 1.320 121.206 119.950 -0.105 0.000 2.495 150 F HA 0.473 5.001 4.527 0.001 0.000 0.327 150 F C 1.153 176.925 175.800 -0.046 0.000 1.103 150 F CA -0.274 57.678 58.000 -0.080 0.000 0.949 150 F CB 2.468 41.431 39.000 -0.062 0.000 1.142 150 F HN 0.663 nan 8.300 nan 0.000 0.457 151 T N -1.880 112.745 114.554 0.118 0.000 2.849 151 T HA 0.132 4.483 4.350 0.001 0.000 0.284 151 T C 0.708 175.470 174.700 0.104 0.000 1.004 151 T CA -0.745 61.406 62.100 0.085 0.000 1.021 151 T CB 0.927 69.828 68.868 0.054 0.000 1.013 151 T HN 0.461 nan 8.240 nan 0.000 0.527 152 D N 0.918 121.357 120.400 0.065 0.000 2.228 152 D HA -0.113 4.528 4.640 0.001 0.000 0.203 152 D C 1.643 177.973 176.300 0.051 0.000 0.988 152 D CA 1.310 55.340 54.000 0.049 0.000 0.864 152 D CB -0.285 40.533 40.800 0.030 0.000 0.928 152 D HN 0.836 nan 8.370 nan 0.000 0.469 153 D N -0.932 119.504 120.400 0.061 0.000 2.363 153 D HA 0.047 4.688 4.640 0.001 0.000 0.226 153 D C 1.510 177.862 176.300 0.087 0.000 1.020 153 D CA 0.875 54.912 54.000 0.061 0.000 0.892 153 D CB -0.294 40.539 40.800 0.055 0.000 0.900 153 D HN 0.222 nan 8.370 nan 0.000 0.531 154 G N -0.461 108.416 108.800 0.129 0.000 2.157 154 G HA2 -0.172 3.789 3.960 0.001 0.000 0.248 154 G HA3 -0.172 3.789 3.960 0.001 0.000 0.248 154 G C 0.484 175.558 174.900 0.290 0.000 0.979 154 G CA 0.197 45.423 45.100 0.210 0.000 0.650 154 G HN 0.836 nan 8.290 nan 0.000 0.529 155 A N -0.196 122.728 122.820 0.174 0.000 2.371 155 A HA 0.711 5.031 4.320 0.001 0.000 0.257 155 A C 0.495 178.043 177.584 -0.061 0.000 1.089 155 A CA -0.037 52.059 52.037 0.099 0.000 0.794 155 A CB 0.371 19.423 19.000 0.086 0.000 1.029 155 A HN 0.768 nan 8.150 nan 0.000 0.488 156 I N 2.273 122.714 120.570 -0.216 0.000 2.365 156 I HA 0.266 4.437 4.170 0.001 0.000 0.291 156 I C 0.950 176.829 176.117 -0.398 0.000 1.004 156 I CA -0.166 60.753 61.300 -0.635 0.000 1.311 156 I CB 1.712 39.174 38.000 -0.897 0.000 1.401 156 I HN 0.552 nan 8.210 nan 0.000 0.491 157 V N 2.514 122.144 119.914 -0.473 0.000 3.502 157 V HA 0.714 4.834 4.120 0.001 0.000 0.288 157 V C 0.356 176.314 176.094 -0.226 0.000 1.461 157 V CA 0.179 62.377 62.300 -0.171 0.000 1.029 157 V CB 0.105 31.894 31.823 -0.057 0.000 0.843 157 V HN 0.730 nan 8.190 nan 0.000 0.438 158 A N -0.022 122.392 122.820 -0.676 0.000 2.608 158 A HA 0.826 5.147 4.320 0.001 0.000 0.292 158 A C -1.206 175.991 177.584 -0.644 0.000 1.066 158 A CA -0.285 51.492 52.037 -0.434 0.000 0.676 158 A CB 1.906 20.817 19.000 -0.148 0.000 1.277 158 A HN 0.406 nan 8.150 nan 0.000 0.413 159 E N 0.456 120.522 120.200 -0.222 0.000 2.352 159 E HA 0.624 4.975 4.350 0.001 0.000 0.280 159 E C -1.901 174.701 176.600 0.003 0.000 0.930 159 E CA -0.553 55.765 56.400 -0.137 0.000 0.765 159 E CB 1.678 31.380 29.700 0.003 0.000 1.219 159 E HN 0.594 nan 8.360 nan 0.000 0.434 160 I N 3.169 123.723 120.570 -0.026 0.000 2.378 160 I HA 0.400 4.571 4.170 0.001 0.000 0.291 160 I C -0.515 175.592 176.117 -0.017 0.000 0.992 160 I CA -0.399 60.890 61.300 -0.019 0.000 1.154 160 I CB 1.675 39.645 38.000 -0.050 0.000 1.315 160 I HN 0.511 nan 8.210 nan 0.000 0.448 161 S N 5.675 121.370 115.700 -0.008 0.000 2.579 161 S HA 0.669 5.140 4.470 0.001 0.000 0.272 161 S C -3.092 171.500 174.600 -0.014 0.000 1.141 161 S CA -1.673 56.528 58.200 0.001 0.000 0.843 161 S CB 2.110 65.341 63.200 0.052 0.000 1.122 161 S HN 0.156 nan 8.310 nan 0.000 0.468 162 P HA 0.361 nan 4.420 nan 0.000 0.271 162 P C -0.811 176.523 177.300 0.058 0.000 1.216 162 P CA -0.295 62.835 63.100 0.051 0.000 0.776 162 P CB 0.152 31.936 31.700 0.141 0.000 0.881 163 I N 5.860 126.466 120.570 0.059 0.000 2.363 163 I HA 0.098 4.269 4.170 0.001 0.000 0.292 163 I C -1.222 174.926 176.117 0.052 0.000 1.075 163 I CA -1.711 59.617 61.300 0.047 0.000 1.333 163 I CB 0.839 38.863 38.000 0.039 0.000 1.415 163 I HN 0.297 nan 8.210 nan 0.000 0.502 164 P HA -0.217 nan 4.420 nan 0.000 0.216 164 P C 1.483 178.802 177.300 0.032 0.000 1.154 164 P CA 1.354 64.477 63.100 0.039 0.000 0.865 164 P CB 0.109 31.826 31.700 0.028 0.000 0.789 165 S N -3.003 112.713 115.700 0.027 0.000 2.522 165 S HA 0.046 4.517 4.470 0.001 0.000 0.227 165 S C 1.052 175.667 174.600 0.024 0.000 0.986 165 S CA 0.359 58.571 58.200 0.021 0.000 0.929 165 S CB -0.672 62.538 63.200 0.016 0.000 0.769 165 S HN -0.069 nan 8.310 nan 0.000 0.529 166 M N 2.114 121.734 119.600 0.034 0.000 2.359 166 M HA 0.465 4.946 4.480 0.001 0.000 0.322 166 M C -2.587 173.735 176.300 0.036 0.000 1.166 166 M CA -2.100 53.222 55.300 0.036 0.000 1.067 166 M CB -0.324 32.305 32.600 0.048 0.000 1.523 166 M HN -0.075 nan 8.290 nan 0.000 0.467 167 P HA 0.167 nan 4.420 nan 0.000 0.271 167 P C 0.058 177.369 177.300 0.018 0.000 1.216 167 P CA -0.194 62.916 63.100 0.017 0.000 0.776 167 P CB 0.171 31.877 31.700 0.010 0.000 0.881 168 G N 1.921 110.711 108.800 -0.017 0.000 2.238 168 G HA2 -0.013 3.948 3.960 0.001 0.000 0.234 168 G HA3 -0.013 3.948 3.960 0.001 0.000 0.234 168 G C -0.119 174.709 174.900 -0.119 0.000 1.181 168 G CA -0.145 44.897 45.100 -0.098 0.000 0.871 168 G HN 0.724 nan 8.290 nan 0.000 0.490 169 H N -0.172 118.912 119.070 0.023 0.000 2.671 169 H HA 0.542 5.099 4.556 0.001 0.000 0.372 169 H C 0.849 176.189 175.328 0.019 0.000 1.227 169 H CA -0.319 55.741 56.048 0.020 0.000 1.426 169 H CB 0.601 30.375 29.762 0.020 0.000 1.480 169 H HN 0.559 nan 8.280 nan 0.000 0.611 170 S N 0.419 116.193 115.700 0.124 0.000 2.707 170 S HA 0.139 4.610 4.470 0.001 0.000 0.276 170 S C 0.966 175.639 174.600 0.121 0.000 1.179 170 S CA -0.316 57.929 58.200 0.075 0.000 0.992 170 S CB 1.319 64.552 63.200 0.054 0.000 1.030 170 S HN 0.751 nan 8.310 nan 0.000 0.554 171 T N 0.745 115.345 114.554 0.076 0.000 2.788 171 T HA -0.113 4.237 4.350 0.001 0.000 0.268 171 T C 1.643 176.372 174.700 0.048 0.000 1.044 171 T CA 1.765 63.904 62.100 0.065 0.000 1.139 171 T CB -0.574 68.321 68.868 0.045 0.000 0.867 171 T HN 0.822 nan 8.240 nan 0.000 0.454 172 E N 0.797 121.022 120.200 0.043 0.000 2.085 172 E HA -0.229 4.122 4.350 0.001 0.000 0.194 172 E C 1.630 178.250 176.600 0.032 0.000 0.994 172 E CA 1.494 57.913 56.400 0.031 0.000 0.801 172 E CB -0.052 29.666 29.700 0.029 0.000 0.743 172 E HN 0.380 nan 8.360 nan 0.000 0.453 173 D N 0.038 120.468 120.400 0.051 0.000 2.104 173 D HA -0.154 4.487 4.640 0.001 0.000 0.194 173 D C 2.097 178.403 176.300 0.010 0.000 0.994 173 D CA 1.242 55.268 54.000 0.044 0.000 0.830 173 D CB -0.308 40.544 40.800 0.086 0.000 0.959 173 D HN 0.138 nan 8.370 nan 0.000 0.452 174 V N 1.492 121.415 119.914 0.015 0.000 2.295 174 V HA -0.224 3.897 4.120 0.001 0.000 0.246 174 V C 2.364 178.439 176.094 -0.033 0.000 1.049 174 V CA 1.521 63.801 62.300 -0.035 0.000 1.024 174 V CB -0.385 31.422 31.823 -0.027 0.000 0.648 174 V HN 0.192 nan 8.190 nan 0.000 0.447 175 K N 0.196 120.587 120.400 -0.014 0.000 2.057 175 K HA -0.177 4.144 4.320 0.001 0.000 0.207 175 K C 2.047 178.641 176.600 -0.010 0.000 1.049 175 K CA 1.555 57.833 56.287 -0.015 0.000 0.931 175 K CB -0.457 32.040 32.500 -0.006 0.000 0.714 175 K HN 0.413 nan 8.250 nan 0.000 0.440 176 N N 1.150 119.849 118.700 -0.002 0.000 2.120 176 N HA -0.126 4.615 4.740 0.001 0.000 0.188 176 N C 1.797 177.307 175.510 -0.001 0.000 1.024 176 N CA 1.429 54.481 53.050 0.004 0.000 0.852 176 N CB -0.385 38.109 38.487 0.011 0.000 1.003 176 N HN 0.203 nan 8.380 nan 0.000 0.424 177 A N 1.097 123.910 122.820 -0.012 0.000 1.902 177 A HA -0.057 4.264 4.320 0.001 0.000 0.217 177 A C 2.340 179.914 177.584 -0.017 0.000 1.181 177 A CA 0.926 52.953 52.037 -0.017 0.000 0.623 177 A CB -0.655 18.321 19.000 -0.040 0.000 0.818 177 A HN 0.225 nan 8.150 nan 0.000 0.443 178 I N -0.382 120.172 120.570 -0.027 0.000 2.226 178 I HA -0.191 3.980 4.170 0.001 0.000 0.245 178 I C 2.717 178.826 176.117 -0.013 0.000 1.100 178 I CA 1.050 62.334 61.300 -0.027 0.000 1.374 178 I CB -0.674 37.302 38.000 -0.039 0.000 1.057 178 I HN 0.405 nan 8.210 nan 0.000 0.413 179 G N 2.062 110.857 108.800 -0.008 0.000 2.446 179 G HA2 -0.266 3.695 3.960 0.001 0.000 0.217 179 G HA3 -0.266 3.695 3.960 0.001 0.000 0.217 179 G C 1.661 176.570 174.900 0.015 0.000 1.168 179 G CA 1.201 46.301 45.100 -0.000 0.000 0.771 179 G HN 0.598 nan 8.290 nan 0.000 0.551 180 I N -1.526 119.058 120.570 0.022 0.000 2.546 180 I HA 0.101 4.272 4.170 0.001 0.000 0.255 180 I C 2.414 178.560 176.117 0.049 0.000 1.163 180 I CA 0.685 62.012 61.300 0.044 0.000 1.457 180 I CB -0.235 37.792 38.000 0.044 0.000 1.092 180 I HN 0.117 nan 8.210 nan 0.000 0.434 181 L N 1.693 122.932 121.223 0.027 0.000 2.017 181 L HA -0.087 4.254 4.340 0.001 0.000 0.208 181 L C 2.372 179.259 176.870 0.028 0.000 1.073 181 L CA 1.885 56.740 54.840 0.024 0.000 0.745 181 L CB -0.580 41.479 42.059 -0.000 0.000 0.894 181 L HN 0.227 nan 8.230 nan 0.000 0.432 182 I N -0.512 120.066 120.570 0.013 0.000 2.226 182 I HA -0.220 3.951 4.170 0.001 0.000 0.245 182 I C 2.458 178.581 176.117 0.010 0.000 1.100 182 I CA 1.308 62.610 61.300 0.004 0.000 1.374 182 I CB -1.095 36.897 38.000 -0.012 0.000 1.057 182 I HN 0.441 nan 8.210 nan 0.000 0.413 183 G N 0.488 109.303 108.800 0.024 0.000 2.418 183 G HA2 -0.194 3.766 3.960 0.001 0.000 0.217 183 G HA3 -0.194 3.766 3.960 0.001 0.000 0.217 183 G C 1.708 176.700 174.900 0.153 0.000 1.158 183 G CA 0.847 45.967 45.100 0.034 0.000 0.771 183 G HN 0.496 nan 8.290 nan 0.000 0.545 184 G N 0.876 109.789 108.800 0.188 0.000 2.421 184 G HA2 -0.152 3.809 3.960 0.001 0.000 0.216 184 G HA3 -0.152 3.809 3.960 0.001 0.000 0.216 184 G C 1.815 176.839 174.900 0.207 0.000 1.171 184 G CA 0.789 46.033 45.100 0.241 0.000 0.775 184 G HN 0.422 nan 8.290 nan 0.000 0.543 185 L N 0.018 121.309 121.223 0.114 0.000 2.093 185 L HA 0.003 4.344 4.340 0.001 0.000 0.208 185 L C 2.789 179.704 176.870 0.074 0.000 1.085 185 L CA 1.016 55.906 54.840 0.082 0.000 0.755 185 L CB -0.314 41.768 42.059 0.039 0.000 0.904 185 L HN 0.273 nan 8.230 nan 0.000 0.435 186 E N -0.969 119.250 120.200 0.032 0.000 2.274 186 E HA -0.200 4.151 4.350 0.001 0.000 0.194 186 E C 1.954 178.527 176.600 -0.045 0.000 0.996 186 E CA 0.690 57.066 56.400 -0.040 0.000 0.840 186 E CB -0.096 29.534 29.700 -0.118 0.000 0.772 186 E HN 0.492 nan 8.360 nan 0.000 0.491 187 W N 1.530 122.831 121.300 0.002 0.000 2.364 187 W HA -0.159 4.501 4.660 0.001 0.000 0.281 187 W C 1.115 177.636 176.519 0.003 0.000 1.219 187 W CA 0.921 58.268 57.345 0.004 0.000 1.220 187 W CB -0.019 29.445 29.460 0.006 0.000 1.127 187 W HN 0.033 nan 8.180 nan 0.000 0.556 188 N N 0.070 118.901 118.700 0.218 0.000 2.279 188 N HA -0.015 4.725 4.740 0.001 0.000 0.226 188 N C -0.760 174.794 175.510 0.072 0.000 1.126 188 N CA 0.207 53.338 53.050 0.136 0.000 0.846 188 N CB 0.159 38.713 38.487 0.111 0.000 1.050 188 N HN -0.087 nan 8.380 nan 0.000 0.502 189 D N 0.085 120.514 120.400 0.047 0.000 2.945 189 D HA -0.175 4.466 4.640 0.001 0.000 0.225 189 D C -0.654 175.650 176.300 0.007 0.000 1.158 189 D CA 0.848 54.854 54.000 0.010 0.000 0.805 189 D CB -1.267 39.539 40.800 0.010 0.000 1.098 189 D HN 0.435 nan 8.370 nan 0.000 0.426 190 N N 0.456 119.165 118.700 0.015 0.000 2.525 190 N HA 0.219 4.960 4.740 0.001 0.000 0.271 190 N C 0.394 175.902 175.510 -0.004 0.000 1.194 190 N CA 0.137 53.193 53.050 0.010 0.000 0.964 190 N CB 1.057 39.556 38.487 0.019 0.000 1.126 190 N HN 0.158 nan 8.380 nan 0.000 0.452 191 S N 1.150 116.848 115.700 -0.003 0.000 2.437 191 S HA 0.525 4.996 4.470 0.001 0.000 0.305 191 S C -0.144 174.453 174.600 -0.005 0.000 1.109 191 S CA -0.932 57.263 58.200 -0.010 0.000 1.099 191 S CB 0.825 64.019 63.200 -0.010 0.000 1.004 191 S HN 0.293 nan 8.310 nan 0.000 0.475 192 I N 3.332 123.897 120.570 -0.009 0.000 2.392 192 I HA 0.561 4.732 4.170 0.001 0.000 0.295 192 I C 0.457 176.571 176.117 -0.005 0.000 0.985 192 I CA -0.757 60.540 61.300 -0.004 0.000 1.221 192 I CB 1.278 39.273 38.000 -0.009 0.000 1.366 192 I HN 0.930 nan 8.210 nan 0.000 0.467 193 R N 3.822 124.323 120.500 0.002 0.000 2.744 193 R HA 0.941 5.281 4.340 0.001 0.000 0.279 193 R C -1.379 174.925 176.300 0.006 0.000 0.977 193 R CA -0.896 55.204 56.100 -0.000 0.000 0.906 193 R CB 2.107 32.407 30.300 -0.000 0.000 1.197 193 R HN 0.603 nan 8.270 nan 0.000 0.463 194 A N 1.582 124.403 122.820 0.002 0.000 2.340 194 A HA 0.526 4.847 4.320 0.001 0.000 0.331 194 A C 0.046 177.637 177.584 0.012 0.000 1.140 194 A CA -0.635 51.407 52.037 0.008 0.000 0.801 194 A CB 1.338 20.337 19.000 -0.002 0.000 1.234 194 A HN 0.942 nan 8.150 nan 0.000 0.469 195 S N 1.082 116.798 115.700 0.027 0.000 2.572 195 S HA 0.043 4.514 4.470 0.001 0.000 0.267 195 S C 0.619 175.239 174.600 0.033 0.000 1.361 195 S CA 0.282 58.500 58.200 0.030 0.000 1.009 195 S CB 0.369 63.602 63.200 0.054 0.000 0.888 195 S HN 0.658 nan 8.310 nan 0.000 0.553 196 E N 1.785 122.001 120.200 0.027 0.000 2.077 196 E HA -0.151 4.199 4.350 0.001 0.000 0.193 196 E C 1.877 178.502 176.600 0.042 0.000 0.989 196 E CA 1.480 57.888 56.400 0.014 0.000 0.800 196 E CB -0.908 28.794 29.700 0.003 0.000 0.746 196 E HN 0.809 nan 8.360 nan 0.000 0.452 197 N N 0.554 119.335 118.700 0.134 0.000 2.104 197 N HA -0.128 4.613 4.740 0.001 0.000 0.190 197 N C 2.065 177.798 175.510 0.373 0.000 1.024 197 N CA 0.987 54.239 53.050 0.337 0.000 0.853 197 N CB -0.140 38.593 38.487 0.409 0.000 1.008 197 N HN 0.098 nan 8.380 nan 0.000 0.424 198 I N 1.201 121.896 120.570 0.208 0.000 2.179 198 I HA -0.284 3.886 4.170 0.001 0.000 0.242 198 I C 2.275 178.397 176.117 0.008 0.000 1.088 198 I CA 1.221 62.559 61.300 0.063 0.000 1.357 198 I CB -0.301 37.708 38.000 0.015 0.000 1.051 198 I HN 0.217 nan 8.210 nan 0.000 0.409 199 Q N 0.141 119.939 119.800 -0.003 0.000 2.135 199 Q HA -0.271 4.070 4.340 0.001 0.000 0.204 199 Q C 2.329 178.278 176.000 -0.085 0.000 0.981 199 Q CA 1.668 57.446 55.803 -0.041 0.000 0.856 199 Q CB -0.252 28.461 28.738 -0.041 0.000 0.902 199 Q HN 0.436 nan 8.270 nan 0.000 0.425 200 R N -0.298 120.113 120.500 -0.149 0.000 2.075 200 R HA -0.057 4.284 4.340 0.001 0.000 0.226 200 R C 1.388 177.464 176.300 -0.372 0.000 1.114 200 R CA 1.165 57.050 56.100 -0.360 0.000 0.972 200 R CB 0.110 30.022 30.300 -0.646 0.000 0.869 200 R HN 0.193 nan 8.270 nan 0.000 0.437 201 F N -0.398 119.586 119.950 0.056 0.000 2.694 201 F HA 0.422 4.949 4.527 0.000 0.000 0.292 201 F C 0.880 176.641 175.800 -0.065 0.000 1.121 201 F CA -0.250 57.786 58.000 0.060 0.000 1.352 201 F CB 0.667 39.819 39.000 0.254 0.000 1.107 201 F HN 0.065 nan 8.300 nan 0.000 0.597 219 K N 1.074 121.358 120.400 -0.194 0.000 2.563 219 K HA 0.173 4.494 4.320 0.001 0.000 0.189 219 K C -0.043 176.500 176.600 -0.095 0.000 1.803 219 K CA 0.117 56.359 56.287 -0.075 0.000 1.139 219 K CB 1.278 33.766 32.500 -0.020 0.000 1.648 219 K HN 0.708 nan 8.250 nan 0.000 0.583 220 R N 0.157 120.492 120.500 -0.275 0.000 2.774 220 R HA 0.387 4.728 4.340 0.001 0.000 0.272 220 R C -1.849 174.183 176.300 -0.446 0.000 1.000 220 R CA -0.599 55.395 56.100 -0.176 0.000 0.906 220 R CB 1.137 31.405 30.300 -0.053 0.000 1.227 220 R HN -0.183 nan 8.270 nan 0.000 0.468 221 Y N 1.409 121.717 120.300 0.013 0.000 2.346 221 Y HA 0.344 4.895 4.550 0.001 0.000 0.332 221 Y C 0.364 176.270 175.900 0.010 0.000 0.985 221 Y CA -0.967 57.140 58.100 0.011 0.000 1.112 221 Y CB 2.325 40.791 38.460 0.009 0.000 1.170 221 Y HN 0.575 nan 8.280 nan 0.000 0.447 222 M N 3.611 123.282 119.600 0.119 0.000 2.268 222 M HA 0.446 4.927 4.480 0.001 0.000 0.349 222 M C 0.214 176.565 176.300 0.084 0.000 1.485 222 M CA -0.202 55.144 55.300 0.077 0.000 1.094 222 M CB 0.268 32.895 32.600 0.045 0.000 1.843 222 M HN 0.901 nan 8.290 nan 0.000 0.460 223 A N 5.763 128.622 122.820 0.064 0.000 2.573 223 A HA 0.252 4.573 4.320 0.001 0.000 0.250 223 A C 0.432 178.039 177.584 0.039 0.000 1.049 223 A CA 0.426 52.491 52.037 0.047 0.000 0.767 223 A CB -0.304 18.716 19.000 0.032 0.000 0.965 223 A HN 1.157 nan 8.150 nan 0.000 0.514 224 R N 0.000 120.521 120.500 0.035 0.000 2.786 224 R HA 0.000 4.341 4.340 0.001 0.000 0.208 224 R CA 0.000 56.118 56.100 0.031 0.000 0.921 224 R CB 0.000 30.313 30.300 0.021 0.000 0.687 224 R HN 0.000 nan 8.270 nan 0.000 0.535