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 1rie_1_A DATA FIRST_RESID 70 DATA SEQUENCE AMSKIEIKLS DIPEGKNMAF KWRGKPLFVR HRTKKEIDQE AAVEVSQLRD DATA SEQUENCE PQHDLERVKK PEWVILIGVC THLGcVPIAN AGDFGGYYCP cHGSHYDASG DATA SEQUENCE RIRKGPAPLN LEVPSYEFTS DDMVIVG 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 70 A HA 0.000 nan 4.320 nan 0.000 0.244 70 A C 0.000 177.608 177.584 0.039 0.000 1.274 70 A CA 0.000 52.051 52.037 0.024 0.000 0.836 70 A CB 0.000 19.011 19.000 0.019 0.000 0.831 71 M N 0.906 120.532 119.600 0.044 0.000 2.249 71 M HA 0.109 4.544 4.480 -0.075 0.000 0.318 71 M C 1.763 178.113 176.300 0.082 0.000 0.930 71 M CA 0.747 56.084 55.300 0.061 0.000 1.080 71 M CB 0.971 33.584 32.600 0.022 0.000 1.797 71 M HN 0.684 nan 8.290 nan 0.000 0.619 72 S N 0.892 116.635 115.700 0.071 0.000 2.436 72 S HA 0.109 4.534 4.470 -0.075 0.000 0.228 72 S C 0.580 175.371 174.600 0.318 0.000 1.014 72 S CA 0.806 59.056 58.200 0.084 0.000 0.950 72 S CB 0.273 63.495 63.200 0.037 0.000 0.784 72 S HN 0.262 nan 8.310 nan 0.000 0.504 73 K N 0.709 121.259 120.400 0.251 0.000 2.316 73 K HA 0.538 4.813 4.320 -0.075 0.000 0.251 73 K C -1.301 175.356 176.600 0.095 0.000 0.934 73 K CA -0.518 55.895 56.287 0.209 0.000 0.802 73 K CB 2.300 34.842 32.500 0.070 0.000 1.171 73 K HN 0.217 nan 8.250 nan 0.000 0.426 74 I N 1.510 122.019 120.570 -0.100 0.000 2.509 74 I HA 0.216 4.342 4.170 -0.075 0.000 0.293 74 I C -1.008 174.935 176.117 -0.289 0.000 1.020 74 I CA -0.505 60.680 61.300 -0.192 0.000 1.088 74 I CB 1.507 39.342 38.000 -0.275 0.000 1.267 74 I HN 0.591 nan 8.210 nan 0.000 0.430 75 E N 8.066 128.128 120.200 -0.231 0.000 2.129 75 E HA 0.451 4.757 4.350 -0.075 0.000 0.268 75 E C -1.170 175.261 176.600 -0.282 0.000 0.900 75 E CA -0.519 55.739 56.400 -0.237 0.000 0.755 75 E CB 2.268 31.882 29.700 -0.144 0.000 1.117 75 E HN 0.474 nan 8.360 nan 0.000 0.410 76 I N 2.822 123.171 120.570 -0.368 0.000 2.378 76 I HA 0.193 4.318 4.170 -0.075 0.000 0.291 76 I C 0.085 176.044 176.117 -0.262 0.000 0.992 76 I CA -0.720 60.339 61.300 -0.401 0.000 1.154 76 I CB 1.487 39.084 38.000 -0.672 0.000 1.315 76 I HN 0.241 nan 8.210 nan 0.000 0.448 77 K N 6.366 126.680 120.400 -0.143 0.000 2.310 77 K HA 0.287 4.563 4.320 -0.075 0.000 0.290 77 K C 0.690 177.242 176.600 -0.080 0.000 1.077 77 K CA -0.291 55.944 56.287 -0.086 0.000 0.922 77 K CB 0.651 33.141 32.500 -0.018 0.000 1.057 77 K HN 0.664 nan 8.250 nan 0.000 0.479 78 L N 2.654 123.775 121.223 -0.170 0.000 2.083 78 L HA -0.208 4.087 4.340 -0.075 0.000 0.209 78 L C 2.220 179.149 176.870 0.099 0.000 1.083 78 L CA 1.394 56.087 54.840 -0.245 0.000 0.752 78 L CB -0.532 41.229 42.059 -0.497 0.000 0.899 78 L HN 0.717 nan 8.230 nan 0.000 0.433 79 S N -1.326 114.435 115.700 0.102 0.000 2.500 79 S HA -0.161 4.264 4.470 -0.075 0.000 0.239 79 S C 1.315 176.015 174.600 0.167 0.000 0.989 79 S CA 1.124 59.420 58.200 0.160 0.000 0.951 79 S CB -0.393 62.869 63.200 0.103 0.000 0.759 79 S HN 0.390 nan 8.310 nan 0.000 0.523 80 D N 1.345 121.834 120.400 0.149 0.000 2.347 80 D HA 0.211 4.807 4.640 -0.075 0.000 0.213 80 D C 0.202 176.616 176.300 0.190 0.000 0.985 80 D CA 0.431 54.517 54.000 0.145 0.000 0.879 80 D CB -0.013 40.864 40.800 0.128 0.000 0.919 80 D HN 0.503 nan 8.370 nan 0.000 0.526 81 I N 3.247 123.991 120.570 0.290 0.000 2.337 81 I HA 0.205 4.330 4.170 -0.075 0.000 0.285 81 I C -2.213 174.163 176.117 0.433 0.000 1.041 81 I CA -1.965 59.549 61.300 0.357 0.000 1.199 81 I CB 1.626 39.926 38.000 0.500 0.000 1.370 81 I HN -0.286 nan 8.210 nan 0.000 0.470 82 P HA 0.094 nan 4.420 nan 0.000 0.274 82 P C -0.307 176.944 177.300 -0.081 0.000 1.246 82 P CA -0.362 62.808 63.100 0.117 0.000 0.795 82 P CB 0.738 32.458 31.700 0.034 0.000 1.006 83 E N -0.126 119.798 120.200 -0.460 0.000 2.529 83 E HA 0.149 4.454 4.350 -0.075 0.000 0.259 83 E C 1.159 177.582 176.600 -0.294 0.000 0.966 83 E CA 1.253 57.237 56.400 -0.693 0.000 0.937 83 E CB -0.351 28.997 29.700 -0.587 0.000 0.923 83 E HN 0.828 nan 8.360 nan 0.000 0.468 84 G N 3.532 112.195 108.800 -0.228 0.000 2.195 84 G HA2 -0.317 3.598 3.960 -0.075 0.000 0.246 84 G HA3 -0.317 3.598 3.960 -0.075 0.000 0.246 84 G C 0.294 175.147 174.900 -0.079 0.000 0.984 84 G CA 0.466 45.488 45.100 -0.130 0.000 0.633 84 G HN 0.480 nan 8.290 nan 0.000 0.525 85 K N 0.539 120.917 120.400 -0.037 0.000 2.156 85 K HA 0.500 4.776 4.320 -0.075 0.000 0.271 85 K C -0.487 176.139 176.600 0.043 0.000 0.995 85 K CA -0.620 55.668 56.287 0.001 0.000 0.890 85 K CB 0.484 33.005 32.500 0.035 0.000 1.073 85 K HN 0.137 nan 8.250 nan 0.000 0.454 86 N N 4.130 122.823 118.700 -0.012 0.000 2.501 86 N HA 0.189 4.884 4.740 -0.075 0.000 0.245 86 N C -1.265 174.227 175.510 -0.030 0.000 0.974 86 N CA -0.599 52.442 53.050 -0.015 0.000 0.941 86 N CB 0.701 39.099 38.487 -0.148 0.000 1.122 86 N HN 0.453 nan 8.380 nan 0.000 0.507 87 M N 3.956 123.597 119.600 0.067 0.000 2.238 87 M HA 0.621 5.056 4.480 -0.075 0.000 0.350 87 M C -1.044 175.242 176.300 -0.022 0.000 1.138 87 M CA -0.695 54.587 55.300 -0.029 0.000 1.040 87 M CB 1.209 33.824 32.600 0.025 0.000 1.639 87 M HN 0.550 nan 8.290 nan 0.000 0.451 88 A N 4.809 127.534 122.820 -0.159 0.000 2.317 88 A HA 0.854 5.130 4.320 -0.075 0.000 0.327 88 A C -1.418 176.009 177.584 -0.261 0.000 1.178 88 A CA -0.415 51.668 52.037 0.077 0.000 0.817 88 A CB 0.351 19.491 19.000 0.234 0.000 1.189 88 A HN 0.775 nan 8.150 nan 0.000 0.489 89 F N 0.206 120.254 119.950 0.165 0.000 2.664 89 F HA 0.578 5.060 4.527 -0.076 0.000 0.329 89 F C 0.365 176.235 175.800 0.117 0.000 1.090 89 F CA -0.721 57.342 58.000 0.105 0.000 0.978 89 F CB 1.986 41.021 39.000 0.058 0.000 1.378 89 F HN 0.442 nan 8.300 nan 0.000 0.495 90 K N 0.879 121.471 120.400 0.320 0.000 2.235 90 K HA 0.358 4.633 4.320 -0.075 0.000 0.266 90 K C -2.092 174.686 176.600 0.297 0.000 0.980 90 K CA -0.501 55.924 56.287 0.229 0.000 0.849 90 K CB 1.428 34.015 32.500 0.145 0.000 1.098 90 K HN 0.667 nan 8.250 nan 0.000 0.445 91 W N 4.758 126.073 121.300 0.026 0.000 3.132 91 W HA 0.287 4.902 4.660 -0.076 0.000 0.337 91 W C -0.576 175.929 176.519 -0.023 0.000 1.082 91 W CA -0.579 56.762 57.345 -0.006 0.000 1.242 91 W CB 0.855 30.299 29.460 -0.026 0.000 1.354 91 W HN 0.769 nan 8.180 nan 0.000 0.461 92 R N 4.308 124.551 120.500 -0.429 0.000 3.525 92 R HA -0.184 4.111 4.340 -0.075 0.000 0.276 92 R C 1.105 177.255 176.300 -0.251 0.000 1.116 92 R CA 1.438 57.244 56.100 -0.490 0.000 0.745 92 R CB -1.678 28.090 30.300 -0.887 0.000 1.185 92 R HN 1.580 nan 8.270 nan 0.000 0.454 93 G N -0.946 107.780 108.800 -0.124 0.000 2.162 93 G HA2 -0.340 3.575 3.960 -0.075 0.000 0.260 93 G HA3 -0.340 3.575 3.960 -0.075 0.000 0.260 93 G C -0.013 174.858 174.900 -0.049 0.000 0.976 93 G CA 0.967 46.026 45.100 -0.070 0.000 0.655 93 G HN 0.269 nan 8.290 nan 0.000 0.533 94 K N -0.399 119.977 120.400 -0.040 0.000 2.480 94 K HA 0.585 4.860 4.320 -0.075 0.000 0.258 94 K C -2.942 173.670 176.600 0.021 0.000 0.990 94 K CA -2.167 54.104 56.287 -0.027 0.000 0.857 94 K CB 1.632 34.091 32.500 -0.068 0.000 1.384 94 K HN -0.075 nan 8.250 nan 0.000 0.446 95 P HA 0.197 nan 4.420 nan 0.000 0.271 95 P C -0.865 176.368 177.300 -0.112 0.000 1.216 95 P CA -0.457 62.619 63.100 -0.041 0.000 0.776 95 P CB 0.455 32.071 31.700 -0.141 0.000 0.881 96 L N 4.356 125.613 121.223 0.058 0.000 2.376 96 L HA 0.564 4.859 4.340 -0.075 0.000 0.275 96 L C -1.619 175.432 176.870 0.302 0.000 0.987 96 L CA -0.432 54.456 54.840 0.080 0.000 0.828 96 L CB 0.481 42.632 42.059 0.152 0.000 1.249 96 L HN 0.062 nan 8.230 nan 0.000 0.409 97 F N 5.002 125.014 119.950 0.104 0.000 2.420 97 F HA 0.600 5.082 4.527 -0.075 0.000 0.342 97 F C 0.071 175.951 175.800 0.134 0.000 1.113 97 F CA -1.127 56.958 58.000 0.143 0.000 1.059 97 F CB 1.782 40.843 39.000 0.103 0.000 1.128 97 F HN 0.107 nan 8.300 nan 0.000 0.475 98 V N 4.686 124.851 119.914 0.417 0.000 2.349 98 V HA 0.467 4.542 4.120 -0.075 0.000 0.284 98 V C -0.222 176.108 176.094 0.395 0.000 1.014 98 V CA -0.859 61.627 62.300 0.310 0.000 0.826 98 V CB 1.546 33.498 31.823 0.215 0.000 1.009 98 V HN 0.702 nan 8.190 nan 0.000 0.431 99 R N 2.819 123.558 120.500 0.400 0.000 2.437 99 R HA 0.462 4.757 4.340 -0.075 0.000 0.310 99 R C -0.649 175.825 176.300 0.290 0.000 0.955 99 R CA -0.665 55.628 56.100 0.321 0.000 0.851 99 R CB 1.133 31.572 30.300 0.232 0.000 1.161 99 R HN 0.885 nan 8.270 nan 0.000 0.446 100 H N 4.593 123.650 119.070 -0.023 0.000 2.782 100 H HA 0.235 4.746 4.556 -0.075 0.000 0.285 100 H C -0.377 174.745 175.328 -0.344 0.000 1.093 100 H CA -0.562 55.148 56.048 -0.565 0.000 1.410 100 H CB 0.512 29.926 29.762 -0.580 0.000 1.439 100 H HN 0.358 nan 8.280 nan 0.000 0.469 101 R N 2.696 123.131 120.500 -0.109 0.000 2.457 101 R HA 0.166 4.461 4.340 -0.075 0.000 0.284 101 R C 0.236 176.456 176.300 -0.134 0.000 1.024 101 R CA -0.591 55.456 56.100 -0.090 0.000 1.025 101 R CB 1.280 31.561 30.300 -0.033 0.000 1.063 101 R HN 0.634 nan 8.270 nan 0.000 0.493 102 T N -1.899 112.580 114.554 -0.125 0.000 2.847 102 T HA 0.114 4.420 4.350 -0.075 0.000 0.279 102 T C 1.163 175.817 174.700 -0.076 0.000 0.984 102 T CA -0.841 61.183 62.100 -0.127 0.000 0.988 102 T CB 1.441 70.242 68.868 -0.111 0.000 1.040 102 T HN 0.622 nan 8.240 nan 0.000 0.528 103 K N 0.466 120.827 120.400 -0.066 0.000 2.097 103 K HA -0.154 4.121 4.320 -0.075 0.000 0.206 103 K C 2.230 178.815 176.600 -0.025 0.000 1.049 103 K CA 1.358 57.623 56.287 -0.038 0.000 0.933 103 K CB -0.200 32.279 32.500 -0.034 0.000 0.717 103 K HN 0.698 nan 8.250 nan 0.000 0.442 104 K N 0.891 121.272 120.400 -0.031 0.000 2.032 104 K HA -0.194 4.081 4.320 -0.075 0.000 0.209 104 K C 1.786 178.379 176.600 -0.011 0.000 1.048 104 K CA 1.929 58.204 56.287 -0.021 0.000 0.927 104 K CB 0.007 32.490 32.500 -0.028 0.000 0.712 104 K HN 0.243 nan 8.250 nan 0.000 0.441 105 E N 0.450 120.640 120.200 -0.017 0.000 2.051 105 E HA -0.187 4.118 4.350 -0.075 0.000 0.192 105 E C 2.095 178.703 176.600 0.014 0.000 0.991 105 E CA 1.483 57.882 56.400 -0.001 0.000 0.799 105 E CB -0.124 29.569 29.700 -0.012 0.000 0.748 105 E HN 0.335 nan 8.360 nan 0.000 0.449 106 I N 1.626 122.201 120.570 0.008 0.000 2.127 106 I HA -0.298 3.827 4.170 -0.075 0.000 0.241 106 I C 1.860 177.993 176.117 0.028 0.000 1.075 106 I CA 1.215 62.529 61.300 0.023 0.000 1.334 106 I CB -0.256 37.754 38.000 0.017 0.000 1.040 106 I HN 0.045 nan 8.210 nan 0.000 0.405 107 D N 0.112 120.524 120.400 0.020 0.000 2.144 107 D HA -0.230 4.365 4.640 -0.075 0.000 0.200 107 D C 2.056 178.370 176.300 0.024 0.000 0.978 107 D CA 1.069 55.084 54.000 0.024 0.000 0.833 107 D CB -0.329 40.481 40.800 0.017 0.000 0.961 107 D HN 0.417 nan 8.370 nan 0.000 0.470 108 Q N 0.390 120.203 119.800 0.022 0.000 2.084 108 Q HA -0.168 4.127 4.340 -0.075 0.000 0.202 108 Q C 1.628 177.646 176.000 0.029 0.000 0.978 108 Q CA 1.157 56.978 55.803 0.029 0.000 0.844 108 Q CB 0.219 28.977 28.738 0.034 0.000 0.898 108 Q HN 0.064 nan 8.270 nan 0.000 0.426 109 E N 0.068 120.282 120.200 0.023 0.000 2.150 109 E HA -0.125 4.180 4.350 -0.075 0.000 0.193 109 E C 1.743 178.302 176.600 -0.069 0.000 0.985 109 E CA 1.032 57.431 56.400 -0.002 0.000 0.814 109 E CB -0.218 29.491 29.700 0.015 0.000 0.752 109 E HN 0.491 nan 8.360 nan 0.000 0.466 110 A N 0.993 123.792 122.820 -0.035 0.000 2.066 110 A HA 0.073 4.348 4.320 -0.075 0.000 0.218 110 A C 2.225 179.806 177.584 -0.004 0.000 1.157 110 A CA 1.363 53.382 52.037 -0.030 0.000 0.670 110 A CB -0.182 18.862 19.000 0.074 0.000 0.804 110 A HN 0.210 nan 8.150 nan 0.000 0.453 111 A N -0.544 122.280 122.820 0.006 0.000 2.208 111 A HA 0.397 4.672 4.320 -0.075 0.000 0.209 111 A C 0.826 178.418 177.584 0.015 0.000 1.161 111 A CA 0.098 52.148 52.037 0.022 0.000 0.782 111 A CB -0.421 18.596 19.000 0.028 0.000 0.816 111 A HN 0.222 nan 8.150 nan 0.000 0.477 112 V N 1.914 121.821 119.914 -0.011 0.000 2.599 112 V HA -0.001 4.074 4.120 -0.075 0.000 0.300 112 V C 0.659 176.751 176.094 -0.004 0.000 1.034 112 V CA -0.099 62.197 62.300 -0.008 0.000 1.115 112 V CB 0.706 32.509 31.823 -0.033 0.000 0.934 112 V HN 0.440 nan 8.190 nan 0.000 0.485 113 E N 4.229 124.437 120.200 0.014 0.000 2.003 113 E HA 0.107 4.413 4.350 -0.075 0.000 0.279 113 E C 0.831 177.439 176.600 0.013 0.000 1.132 113 E CA 0.000 56.413 56.400 0.020 0.000 0.888 113 E CB 1.284 30.999 29.700 0.024 0.000 1.056 113 E HN 0.553 nan 8.360 nan 0.000 0.399 114 V N 3.638 123.564 119.914 0.020 0.000 2.469 114 V HA -0.296 3.779 4.120 -0.075 0.000 0.251 114 V C 2.371 178.477 176.094 0.019 0.000 1.064 114 V CA 2.174 64.486 62.300 0.020 0.000 1.066 114 V CB -0.620 31.232 31.823 0.049 0.000 0.667 114 V HN 0.667 nan 8.190 nan 0.000 0.461 115 S N -0.453 115.261 115.700 0.023 0.000 2.469 115 S HA -0.206 4.219 4.470 -0.075 0.000 0.238 115 S C 1.727 176.333 174.600 0.010 0.000 0.998 115 S CA 0.959 59.170 58.200 0.018 0.000 0.957 115 S CB -0.291 62.921 63.200 0.020 0.000 0.764 115 S HN 0.626 nan 8.310 nan 0.000 0.514 116 Q N 0.545 120.348 119.800 0.006 0.000 2.425 116 Q HA 0.348 4.643 4.340 -0.075 0.000 0.204 116 Q C 0.385 176.378 176.000 -0.012 0.000 0.933 116 Q CA 0.051 55.854 55.803 0.000 0.000 0.939 116 Q CB -0.163 28.577 28.738 0.003 0.000 1.044 116 Q HN 0.589 nan 8.270 nan 0.000 0.513 117 L N 1.104 122.319 121.223 -0.014 0.000 2.439 117 L HA 0.139 4.434 4.340 -0.075 0.000 0.269 117 L C 1.905 178.765 176.870 -0.017 0.000 1.179 117 L CA -0.065 54.759 54.840 -0.026 0.000 0.828 117 L CB 0.541 42.588 42.059 -0.021 0.000 1.106 117 L HN 0.036 nan 8.230 nan 0.000 0.467 118 R N 1.071 121.555 120.500 -0.026 0.000 2.092 118 R HA -0.111 4.184 4.340 -0.075 0.000 0.231 118 R C 0.069 176.369 176.300 -0.000 0.000 1.119 118 R CA 1.330 57.421 56.100 -0.016 0.000 0.970 118 R CB 0.213 30.497 30.300 -0.027 0.000 0.864 118 R HN 0.682 nan 8.270 nan 0.000 0.440 119 D N 1.045 121.448 120.400 0.005 0.000 2.412 119 D HA 0.215 4.810 4.640 -0.075 0.000 0.276 119 D C -2.573 173.741 176.300 0.023 0.000 1.196 119 D CA -2.578 51.434 54.000 0.020 0.000 0.905 119 D CB 1.369 42.190 40.800 0.034 0.000 1.081 119 D HN 0.095 nan 8.370 nan 0.000 0.502 120 P HA 0.098 nan 4.420 nan 0.000 0.266 120 P C -0.746 176.579 177.300 0.041 0.000 1.215 120 P CA 0.066 63.182 63.100 0.027 0.000 0.763 120 P CB 0.787 32.502 31.700 0.026 0.000 0.806 121 Q N 1.079 120.909 119.800 0.049 0.000 2.386 121 Q HA 0.210 4.505 4.340 -0.075 0.000 0.274 121 Q C -0.681 175.371 176.000 0.087 0.000 1.011 121 Q CA -0.665 55.182 55.803 0.073 0.000 0.867 121 Q CB 2.002 30.781 28.738 0.069 0.000 1.409 121 Q HN 0.597 nan 8.270 nan 0.000 0.395 122 H N 1.414 120.507 119.070 0.038 0.000 2.615 122 H HA 0.016 4.527 4.556 -0.074 0.000 0.363 122 H C 0.267 175.628 175.328 0.055 0.000 1.148 122 H CA 0.819 56.892 56.048 0.042 0.000 1.401 122 H CB 1.533 31.318 29.762 0.037 0.000 1.461 122 H HN 0.855 nan 8.280 nan 0.000 0.588 123 D N 2.625 122.903 120.400 -0.202 0.000 2.182 123 D HA -0.141 4.455 4.640 -0.075 0.000 0.201 123 D C 1.945 178.374 176.300 0.214 0.000 0.986 123 D CA 1.042 55.052 54.000 0.017 0.000 0.847 123 D CB 0.050 40.811 40.800 -0.065 0.000 0.942 123 D HN 0.558 nan 8.370 nan 0.000 0.467 124 L N 0.222 121.728 121.223 0.472 0.000 2.610 124 L HA 0.036 4.331 4.340 -0.075 0.000 0.232 124 L C 1.596 178.569 176.870 0.172 0.000 1.149 124 L CA 0.621 55.629 54.840 0.281 0.000 0.872 124 L CB -0.463 41.723 42.059 0.211 0.000 0.992 124 L HN 0.290 nan 8.230 nan 0.000 0.447 125 E N -0.489 119.815 120.200 0.173 0.000 2.476 125 E HA 0.020 4.325 4.350 -0.075 0.000 0.196 125 E C 1.485 178.142 176.600 0.095 0.000 1.029 125 E CA -0.204 56.258 56.400 0.103 0.000 0.896 125 E CB 0.357 30.109 29.700 0.086 0.000 1.012 125 E HN 0.388 nan 8.360 nan 0.000 0.475 126 R N 0.667 121.242 120.500 0.126 0.000 2.446 126 R HA 0.194 4.490 4.340 -0.075 0.000 0.254 126 R C 0.237 176.646 176.300 0.181 0.000 0.918 126 R CA 0.367 56.545 56.100 0.130 0.000 1.069 126 R CB 1.690 32.067 30.300 0.130 0.000 1.194 126 R HN 0.144 nan 8.270 nan 0.000 0.534 127 V N -2.927 117.104 119.914 0.195 0.000 3.007 127 V HA 0.428 4.503 4.120 -0.075 0.000 0.311 127 V C 0.141 176.379 176.094 0.240 0.000 1.120 127 V CA -1.055 61.416 62.300 0.286 0.000 0.980 127 V CB 2.737 34.732 31.823 0.286 0.000 1.033 127 V HN -0.109 nan 8.190 nan 0.000 0.429 128 K N 0.380 120.989 120.400 0.348 0.000 2.214 128 K HA 0.335 4.611 4.320 -0.075 0.000 0.201 128 K C 0.218 176.990 176.600 0.288 0.000 1.049 128 K CA 0.493 56.956 56.287 0.294 0.000 0.978 128 K CB 0.295 33.014 32.500 0.364 0.000 0.842 128 K HN 0.607 nan 8.250 nan 0.000 0.474 129 K N 0.965 121.584 120.400 0.364 0.000 2.323 129 K HA 0.192 4.467 4.320 -0.075 0.000 0.259 129 K C -2.340 174.382 176.600 0.204 0.000 0.947 129 K CA -1.980 54.409 56.287 0.170 0.000 0.819 129 K CB 2.004 34.475 32.500 -0.049 0.000 1.109 129 K HN -0.258 nan 8.250 nan 0.000 0.429 130 P HA -0.259 nan 4.420 nan 0.000 0.216 130 P C 0.773 178.101 177.300 0.047 0.000 1.150 130 P CA 1.241 64.398 63.100 0.095 0.000 0.843 130 P CB 0.257 31.993 31.700 0.061 0.000 0.787 131 E N -1.452 118.723 120.200 -0.040 0.000 2.511 131 E HA -0.117 4.188 4.350 -0.075 0.000 0.196 131 E C -0.481 175.821 176.600 -0.496 0.000 1.066 131 E CA 0.365 56.623 56.400 -0.236 0.000 0.871 131 E CB -0.459 29.060 29.700 -0.301 0.000 0.863 131 E HN 0.359 nan 8.360 nan 0.000 0.520 132 W N 0.426 121.782 121.300 0.093 0.000 2.715 132 W HA 0.433 5.047 4.660 -0.076 0.000 0.331 132 W C -1.073 175.545 176.519 0.164 0.000 1.031 132 W CA -0.935 56.479 57.345 0.117 0.000 1.237 132 W CB 1.839 31.398 29.460 0.165 0.000 1.378 132 W HN -0.246 nan 8.180 nan 0.000 0.454 133 V N 6.280 126.411 119.914 0.362 0.000 2.417 133 V HA 0.606 4.681 4.120 -0.075 0.000 0.291 133 V C -0.623 175.615 176.094 0.241 0.000 1.024 133 V CA -0.819 61.657 62.300 0.294 0.000 0.861 133 V CB 0.984 32.962 31.823 0.257 0.000 0.985 133 V HN 0.467 nan 8.190 nan 0.000 0.436 134 I N 7.801 128.447 120.570 0.128 0.000 2.389 134 I HA 0.529 4.654 4.170 -0.075 0.000 0.288 134 I C -0.800 175.346 176.117 0.048 0.000 0.999 134 I CA -0.446 60.829 61.300 -0.041 0.000 1.129 134 I CB 1.635 39.284 38.000 -0.586 0.000 1.288 134 I HN 0.397 nan 8.210 nan 0.000 0.444 135 L N 5.954 127.211 121.223 0.057 0.000 2.424 135 L HA 0.547 4.842 4.340 -0.075 0.000 0.258 135 L C -0.692 176.104 176.870 -0.123 0.000 0.995 135 L CA -1.027 53.810 54.840 -0.006 0.000 0.821 135 L CB 2.638 44.680 42.059 -0.029 0.000 1.383 135 L HN 0.331 nan 8.230 nan 0.000 0.410 136 I N 1.665 122.154 120.570 -0.135 0.000 2.452 136 I HA 0.112 4.237 4.170 -0.075 0.000 0.287 136 I C 1.132 176.976 176.117 -0.454 0.000 1.079 136 I CA 0.251 61.442 61.300 -0.182 0.000 1.387 136 I CB 0.920 38.891 38.000 -0.050 0.000 1.404 136 I HN 0.745 nan 8.210 nan 0.000 0.522 137 G N 6.618 114.945 108.800 -0.789 0.000 3.316 137 G HA2 0.366 4.281 3.960 -0.075 0.000 0.255 137 G HA3 0.366 4.281 3.960 -0.075 0.000 0.255 137 G C -0.143 174.453 174.900 -0.506 0.000 0.880 137 G CA -0.053 44.344 45.100 -1.172 0.000 1.956 137 G HN 0.373 nan 8.290 nan 0.000 0.634 138 V N 0.863 120.578 119.914 -0.333 0.000 2.482 138 V HA 0.181 4.256 4.120 -0.075 0.000 0.295 138 V C 0.330 176.346 176.094 -0.131 0.000 1.026 138 V CA -1.443 60.754 62.300 -0.172 0.000 0.856 138 V CB 1.333 33.082 31.823 -0.123 0.000 1.001 138 V HN 0.437 nan 8.190 nan 0.000 0.424 139 C N 4.806 124.076 119.300 -0.050 0.000 2.634 139 C HA 0.146 4.562 4.460 -0.075 0.000 0.418 139 C C 2.244 177.295 174.990 0.102 0.000 1.373 139 C CA 0.850 59.907 59.018 0.065 0.000 1.756 139 C CB 0.281 28.125 27.740 0.174 0.000 2.589 139 C HN 1.113 nan 8.230 nan 0.000 0.602 140 T N 1.938 116.593 114.554 0.168 0.000 3.072 140 T HA -0.125 4.180 4.350 -0.075 0.000 0.266 140 T C 1.544 176.335 174.700 0.152 0.000 1.127 140 T CA 1.694 63.873 62.100 0.133 0.000 1.107 140 T CB -0.534 68.421 68.868 0.146 0.000 0.910 140 T HN 0.941 nan 8.240 nan 0.000 0.513 141 H N 1.160 120.284 119.070 0.090 0.000 2.265 141 H HA 0.203 4.718 4.556 -0.068 0.000 0.305 141 H C 1.118 176.457 175.328 0.018 0.000 1.054 141 H CA 1.190 57.263 56.048 0.042 0.000 1.296 141 H CB -0.040 29.755 29.762 0.055 0.000 1.395 141 H HN 0.342 nan 8.280 nan 0.000 0.502 142 L N -0.238 120.918 121.223 -0.111 0.000 3.333 142 L HA 0.242 4.537 4.340 -0.075 0.000 0.299 142 L C 0.966 177.827 176.870 -0.014 0.000 1.256 142 L CA 0.466 55.210 54.840 -0.160 0.000 1.037 142 L CB 1.583 43.487 42.059 -0.259 0.000 1.423 142 L HN 0.754 nan 8.230 nan 0.000 0.605 143 G N -0.525 108.289 108.800 0.023 0.000 2.175 143 G HA2 -0.256 3.659 3.960 -0.075 0.000 0.244 143 G HA3 -0.256 3.659 3.960 -0.075 0.000 0.244 143 G C 0.456 175.368 174.900 0.020 0.000 0.982 143 G CA 0.051 45.157 45.100 0.009 0.000 0.641 143 G HN 0.327 nan 8.290 nan 0.000 0.527 144 c N -0.404 118.229 118.600 0.055 0.000 2.713 144 c HA 0.524 5.049 4.570 -0.075 0.000 0.330 144 c C 1.421 175.529 174.090 0.030 0.000 1.416 144 c CA -0.145 56.209 56.329 0.042 0.000 2.351 144 c CB 0.990 43.529 42.510 0.049 0.000 2.388 144 c HN 0.433 nan 8.230 nan 0.000 0.729 145 V N 3.134 123.074 119.914 0.043 0.000 2.364 145 V HA 0.253 4.328 4.120 -0.075 0.000 0.272 145 V C -2.117 174.056 176.094 0.133 0.000 1.036 145 V CA -0.996 61.347 62.300 0.071 0.000 0.880 145 V CB 0.952 32.839 31.823 0.106 0.000 0.991 145 V HN 0.754 nan 8.190 nan 0.000 0.460 146 P HA 0.257 nan 4.420 nan 0.000 0.271 146 P C -0.469 177.054 177.300 0.372 0.000 1.216 146 P CA 0.031 63.271 63.100 0.233 0.000 0.771 146 P CB 0.511 32.265 31.700 0.091 0.000 0.864 147 I N 2.244 123.004 120.570 0.316 0.000 2.315 147 I HA 0.342 4.467 4.170 -0.075 0.000 0.291 147 I C 0.766 177.013 176.117 0.217 0.000 1.006 147 I CA -0.744 60.699 61.300 0.240 0.000 1.265 147 I CB 1.143 39.259 38.000 0.193 0.000 1.387 147 I HN 0.337 nan 8.210 nan 0.000 0.475 148 A N 5.703 128.554 122.820 0.052 0.000 2.445 148 A HA 0.186 4.461 4.320 -0.075 0.000 0.242 148 A C 0.840 178.306 177.584 -0.197 0.000 1.075 148 A CA -0.127 51.753 52.037 -0.263 0.000 0.777 148 A CB -0.042 18.753 19.000 -0.342 0.000 1.013 148 A HN 0.938 nan 8.150 nan 0.000 0.493 149 N N -1.576 116.958 118.700 -0.277 0.000 2.735 149 N HA -0.188 4.508 4.740 -0.075 0.000 0.248 149 N C -0.124 175.340 175.510 -0.077 0.000 1.083 149 N CA 1.168 54.125 53.050 -0.156 0.000 0.703 149 N CB -1.591 36.816 38.487 -0.133 0.000 1.005 149 N HN 1.321 nan 8.380 nan 0.000 0.550 150 A N -0.916 121.886 122.820 -0.029 0.000 2.527 150 A HA 0.946 5.221 4.320 -0.075 0.000 0.293 150 A C 0.699 178.304 177.584 0.034 0.000 1.117 150 A CA 0.242 52.274 52.037 -0.008 0.000 0.723 150 A CB 1.815 20.845 19.000 0.050 0.000 1.313 150 A HN 1.191 nan 8.150 nan 0.000 0.411 151 G N 0.055 108.792 108.800 -0.105 0.000 2.710 151 G HA2 0.015 3.930 3.960 -0.075 0.000 0.668 151 G HA3 0.015 3.930 3.960 -0.075 0.000 0.668 151 G C -0.363 174.634 174.900 0.162 0.000 1.320 151 G CA 0.174 45.256 45.100 -0.030 0.000 0.860 151 G HN 0.721 nan 8.290 nan 0.000 0.538 152 D N -0.408 120.242 120.400 0.416 0.000 2.349 152 D HA 0.171 4.766 4.640 -0.075 0.000 0.224 152 D C 1.367 177.366 176.300 -0.503 0.000 1.029 152 D CA 0.929 54.829 54.000 -0.166 0.000 0.879 152 D CB -0.054 40.437 40.800 -0.515 0.000 0.906 152 D HN 0.293 nan 8.370 nan 0.000 0.528 153 F N -0.658 119.377 119.950 0.141 0.000 2.735 153 F HA 0.314 4.796 4.527 -0.075 0.000 0.308 153 F C 1.580 177.416 175.800 0.059 0.000 1.112 153 F CA -0.523 57.532 58.000 0.092 0.000 1.235 153 F CB 0.503 39.573 39.000 0.117 0.000 1.027 153 F HN -0.116 nan 8.300 nan 0.000 0.528 154 G N 0.919 109.792 108.800 0.121 0.000 2.321 154 G HA2 -0.222 3.693 3.960 -0.075 0.000 0.287 154 G HA3 -0.222 3.693 3.960 -0.075 0.000 0.287 154 G C 0.948 175.856 174.900 0.013 0.000 1.018 154 G CA 0.465 45.588 45.100 0.038 0.000 0.855 154 G HN 0.699 nan 8.290 nan 0.000 0.507 155 G N -1.149 107.694 108.800 0.071 0.000 2.463 155 G HA2 0.585 4.500 3.960 -0.075 0.000 0.211 155 G HA3 0.585 4.500 3.960 -0.075 0.000 0.211 155 G C -0.096 174.592 174.900 -0.354 0.000 1.881 155 G CA 0.106 45.185 45.100 -0.036 0.000 0.722 155 G HN 0.466 nan 8.290 nan 0.000 0.709 156 Y N -2.111 118.345 120.300 0.260 0.000 2.615 156 Y HA 0.640 5.146 4.550 -0.074 0.000 0.341 156 Y C -1.629 174.485 175.900 0.357 0.000 1.089 156 Y CA -1.191 57.061 58.100 0.253 0.000 1.049 156 Y CB 2.154 40.747 38.460 0.222 0.000 1.296 156 Y HN 0.371 nan 8.280 nan 0.000 0.470 157 Y N 1.075 121.554 120.300 0.298 0.000 2.361 157 Y HA 0.533 5.042 4.550 -0.068 0.000 0.328 157 Y C -1.348 174.654 175.900 0.170 0.000 1.044 157 Y CA -1.589 56.583 58.100 0.119 0.000 1.085 157 Y CB 1.312 39.722 38.460 -0.085 0.000 1.194 157 Y HN 0.870 nan 8.280 nan 0.000 0.438 158 C N 10.383 129.471 119.300 -0.354 0.000 2.246 158 C HA 0.435 4.850 4.460 -0.075 0.000 0.329 158 C C -1.204 173.346 174.990 -0.735 0.000 1.221 158 C CA -1.932 56.912 59.018 -0.290 0.000 1.697 158 C CB 0.146 27.904 27.740 0.031 0.000 2.312 158 C HN 0.807 nan 8.230 nan 0.000 0.509 159 P HA 0.006 nan 4.420 nan 0.000 0.229 159 P C 1.522 178.699 177.300 -0.205 0.000 1.160 159 P CA 0.995 63.893 63.100 -0.336 0.000 0.777 159 P CB -0.082 31.616 31.700 -0.002 0.000 0.814 160 c N -0.589 117.888 118.600 -0.206 0.000 2.413 160 c HA -0.106 4.419 4.570 -0.075 0.000 0.276 160 c C 1.890 175.572 174.090 -0.680 0.000 1.236 160 c CA 1.340 57.455 56.329 -0.357 0.000 1.735 160 c CB -2.112 40.263 42.510 -0.225 0.000 2.031 160 c HN 0.416 nan 8.230 nan 0.000 0.474 161 H N -2.035 117.037 119.070 0.004 0.000 3.182 161 H HA 0.361 4.916 4.556 -0.002 0.000 0.254 161 H C 1.155 176.451 175.328 -0.055 0.000 1.197 161 H CA 0.576 56.621 56.048 -0.004 0.000 1.061 161 H CB -0.055 29.716 29.762 0.015 0.000 1.722 161 H HN 0.363 nan 8.280 nan 0.000 0.662 162 G N 1.156 109.920 108.800 -0.060 0.000 2.248 162 G HA2 -0.288 3.627 3.960 -0.075 0.000 0.263 162 G HA3 -0.288 3.627 3.960 -0.075 0.000 0.263 162 G C -0.192 174.751 174.900 0.071 0.000 1.082 162 G CA 0.259 45.361 45.100 0.003 0.000 0.863 162 G HN 0.309 nan 8.290 nan 0.000 0.495 163 S N 0.572 116.215 115.700 -0.094 0.000 2.513 163 S HA 0.490 4.915 4.470 -0.075 0.000 0.276 163 S C 0.192 174.777 174.600 -0.025 0.000 1.254 163 S CA -0.434 57.721 58.200 -0.074 0.000 1.053 163 S CB 0.583 63.666 63.200 -0.196 0.000 0.958 163 S HN 0.440 nan 8.310 nan 0.000 0.491 164 H N 2.168 121.185 119.070 -0.088 0.000 2.476 164 H HA 0.346 4.855 4.556 -0.078 0.000 0.328 164 H C -1.171 174.088 175.328 -0.114 0.000 1.073 164 H CA -0.328 55.808 56.048 0.147 0.000 1.229 164 H CB 0.988 30.980 29.762 0.382 0.000 1.432 164 H HN 0.533 nan 8.280 nan 0.000 0.477 165 Y N 1.253 121.744 120.300 0.319 0.000 2.468 165 Y HA 0.093 4.595 4.550 -0.080 0.000 0.342 165 Y C 0.478 176.533 175.900 0.258 0.000 1.021 165 Y CA -1.049 57.185 58.100 0.222 0.000 1.079 165 Y CB 1.204 39.826 38.460 0.271 0.000 1.226 165 Y HN 0.688 nan 8.280 nan 0.000 0.460 166 D N 0.290 120.872 120.400 0.303 0.000 2.478 166 D HA 0.355 4.950 4.640 -0.075 0.000 0.269 166 D C 0.782 177.257 176.300 0.292 0.000 1.232 166 D CA -0.446 53.714 54.000 0.266 0.000 1.059 166 D CB 0.481 41.362 40.800 0.135 0.000 1.104 166 D HN 0.546 nan 8.370 nan 0.000 0.566 167 A N -0.874 122.063 122.820 0.196 0.000 2.239 167 A HA -0.001 4.274 4.320 -0.075 0.000 0.209 167 A C 1.846 179.556 177.584 0.210 0.000 1.171 167 A CA 1.012 53.148 52.037 0.165 0.000 0.768 167 A CB -0.801 18.247 19.000 0.080 0.000 0.790 167 A HN 0.392 nan 8.150 nan 0.000 0.478 168 S N -1.661 114.159 115.700 0.199 0.000 2.535 168 S HA 0.362 4.788 4.470 -0.075 0.000 0.214 168 S C 1.337 176.059 174.600 0.204 0.000 0.980 168 S CA 1.139 59.444 58.200 0.175 0.000 0.907 168 S CB -0.227 63.038 63.200 0.109 0.000 0.790 168 S HN 1.670 nan 8.310 nan 0.000 0.510 169 G N 1.588 110.553 108.800 0.276 0.000 2.143 169 G HA2 -0.235 3.681 3.960 -0.075 0.000 0.249 169 G HA3 -0.235 3.681 3.960 -0.075 0.000 0.249 169 G C 0.005 175.060 174.900 0.258 0.000 0.981 169 G CA -0.053 45.179 45.100 0.219 0.000 0.665 169 G HN 0.532 nan 8.290 nan 0.000 0.528 170 R N -0.430 120.216 120.500 0.244 0.000 2.490 170 R HA 0.506 4.802 4.340 -0.075 0.000 0.280 170 R C 0.445 176.872 176.300 0.211 0.000 1.077 170 R CA -0.747 55.468 56.100 0.192 0.000 1.065 170 R CB 0.962 31.304 30.300 0.071 0.000 1.003 170 R HN 0.258 nan 8.270 nan 0.000 0.470 171 I N 2.716 123.363 120.570 0.129 0.000 2.533 171 I HA -0.017 4.108 4.170 -0.075 0.000 0.284 171 I C 0.639 176.618 176.117 -0.230 0.000 1.109 171 I CA 0.536 61.734 61.300 -0.170 0.000 1.412 171 I CB 0.489 38.394 38.000 -0.158 0.000 1.396 171 I HN 0.556 nan 8.210 nan 0.000 0.543 172 R N 5.601 125.883 120.500 -0.363 0.000 2.412 172 R HA 0.330 4.626 4.340 -0.075 0.000 0.212 172 R C 0.047 176.150 176.300 -0.327 0.000 0.878 172 R CA 0.053 55.845 56.100 -0.513 0.000 1.022 172 R CB 0.053 29.580 30.300 -1.288 0.000 1.265 172 R HN 0.566 nan 8.270 nan 0.000 0.620 173 K N -0.507 119.785 120.400 -0.180 0.000 2.551 173 K HA 0.447 4.722 4.320 -0.075 0.000 0.269 173 K C -0.834 175.746 176.600 -0.034 0.000 0.949 173 K CA 0.149 56.395 56.287 -0.067 0.000 0.849 173 K CB 2.130 34.598 32.500 -0.054 0.000 1.411 173 K HN 0.174 nan 8.250 nan 0.000 0.432 174 G N 2.011 110.795 108.800 -0.027 0.000 2.610 174 G HA2 -0.131 3.784 3.960 -0.075 0.000 0.304 174 G HA3 -0.131 3.784 3.960 -0.075 0.000 0.304 174 G C -2.197 172.635 174.900 -0.113 0.000 1.309 174 G CA -0.290 44.791 45.100 -0.032 0.000 0.906 174 G HN 0.460 nan 8.290 nan 0.000 0.521 175 P HA 0.339 nan 4.420 nan 0.000 0.235 175 P C 1.068 178.247 177.300 -0.203 0.000 1.177 175 P CA 1.285 64.221 63.100 -0.274 0.000 0.785 175 P CB 0.015 31.390 31.700 -0.542 0.000 0.885 176 A N 2.946 125.665 122.820 -0.169 0.000 2.567 176 A HA 0.131 4.406 4.320 -0.075 0.000 0.240 176 A C -0.916 176.685 177.584 0.028 0.000 1.053 176 A CA -0.552 51.501 52.037 0.027 0.000 0.755 176 A CB -0.377 18.664 19.000 0.069 0.000 0.978 176 A HN 0.152 nan 8.150 nan 0.000 0.507 177 P HA 0.109 nan 4.420 nan 0.000 0.230 177 P C -0.022 177.311 177.300 0.054 0.000 1.168 177 P CA 0.813 63.944 63.100 0.052 0.000 0.793 177 P CB 0.185 31.920 31.700 0.058 0.000 0.851 178 L N -0.824 120.453 121.223 0.090 0.000 2.359 178 L HA 0.418 4.714 4.340 -0.075 0.000 0.256 178 L C 0.080 177.053 176.870 0.171 0.000 1.026 178 L CA -1.310 53.589 54.840 0.098 0.000 0.828 178 L CB 1.352 43.458 42.059 0.078 0.000 1.406 178 L HN -0.292 nan 8.230 nan 0.000 0.413 179 N N 1.121 119.908 118.700 0.144 0.000 2.479 179 N HA 0.303 4.998 4.740 -0.075 0.000 0.257 179 N C -0.437 175.146 175.510 0.121 0.000 1.232 179 N CA -0.262 52.900 53.050 0.186 0.000 0.920 179 N CB 0.607 39.166 38.487 0.121 0.000 1.105 179 N HN 0.390 nan 8.380 nan 0.000 0.444 180 L N 0.631 121.875 121.223 0.035 0.000 2.514 180 L HA -0.025 4.270 4.340 -0.075 0.000 0.280 180 L C 1.333 178.178 176.870 -0.043 0.000 1.223 180 L CA 0.316 55.081 54.840 -0.126 0.000 0.864 180 L CB 0.127 41.976 42.059 -0.351 0.000 1.118 180 L HN 0.471 nan 8.230 nan 0.000 0.494 181 E N 1.990 122.164 120.200 -0.044 0.000 2.376 181 E HA 0.139 4.444 4.350 -0.075 0.000 0.266 181 E C -1.125 175.491 176.600 0.027 0.000 1.009 181 E CA -0.519 55.883 56.400 0.003 0.000 0.902 181 E CB 1.009 30.713 29.700 0.007 0.000 0.972 181 E HN 0.294 nan 8.360 nan 0.000 0.439 182 V N 8.241 128.193 119.914 0.063 0.000 2.364 182 V HA 0.266 4.341 4.120 -0.075 0.000 0.272 182 V C -1.614 174.553 176.094 0.121 0.000 1.036 182 V CA -1.318 61.049 62.300 0.111 0.000 0.880 182 V CB 0.850 32.748 31.823 0.126 0.000 0.991 182 V HN 0.748 nan 8.190 nan 0.000 0.460 183 P HA 0.200 nan 4.420 nan 0.000 0.276 183 P C -0.251 177.132 177.300 0.138 0.000 1.261 183 P CA -0.379 62.823 63.100 0.171 0.000 0.800 183 P CB 0.996 32.778 31.700 0.136 0.000 1.066 184 S N 0.608 116.362 115.700 0.090 0.000 2.528 184 S HA 0.455 4.880 4.470 -0.075 0.000 0.277 184 S C -0.808 173.789 174.600 -0.005 0.000 1.297 184 S CA -0.227 57.963 58.200 -0.017 0.000 1.052 184 S CB -1.051 62.156 63.200 0.012 0.000 0.917 184 S HN 0.450 nan 8.310 nan 0.000 0.492 185 Y N 1.106 121.300 120.300 -0.176 0.000 2.713 185 Y HA 0.728 5.233 4.550 -0.076 0.000 0.335 185 Y C -1.220 174.499 175.900 -0.301 0.000 1.222 185 Y CA -1.209 56.719 58.100 -0.287 0.000 1.061 185 Y CB 0.679 38.896 38.460 -0.404 0.000 1.314 185 Y HN 0.680 nan 8.280 nan 0.000 0.453 186 E N 0.976 121.092 120.200 -0.139 0.000 2.392 186 E HA 0.533 4.838 4.350 -0.075 0.000 0.279 186 E C -2.228 174.191 176.600 -0.302 0.000 0.964 186 E CA -0.953 55.326 56.400 -0.202 0.000 0.777 186 E CB 2.131 31.768 29.700 -0.105 0.000 1.249 186 E HN 0.428 nan 8.360 nan 0.000 0.449 187 F N 1.613 121.573 119.950 0.015 0.000 2.411 187 F HA 0.228 4.710 4.527 -0.075 0.000 0.355 187 F C 1.575 177.348 175.800 -0.045 0.000 1.117 187 F CA -0.164 57.810 58.000 -0.042 0.000 1.139 187 F CB 1.802 40.781 39.000 -0.036 0.000 1.120 187 F HN 0.667 nan 8.300 nan 0.000 0.493 188 T N -2.106 112.492 114.554 0.073 0.000 3.065 188 T HA 0.235 4.540 4.350 -0.075 0.000 0.252 188 T C 0.448 175.172 174.700 0.039 0.000 1.099 188 T CA 0.553 62.671 62.100 0.030 0.000 1.063 188 T CB -0.191 68.668 68.868 -0.016 0.000 0.948 188 T HN 0.557 nan 8.240 nan 0.000 0.506 189 S N 0.867 116.603 115.700 0.059 0.000 2.656 189 S HA 0.284 4.710 4.470 -0.075 0.000 0.265 189 S C -0.308 174.310 174.600 0.030 0.000 1.132 189 S CA -0.215 58.006 58.200 0.035 0.000 0.819 189 S CB 0.756 63.963 63.200 0.012 0.000 1.119 189 S HN 0.126 nan 8.310 nan 0.000 0.476 190 D N 1.004 121.408 120.400 0.007 0.000 2.218 190 D HA -0.130 4.465 4.640 -0.075 0.000 0.204 190 D C 1.038 177.331 176.300 -0.012 0.000 0.976 190 D CA 1.846 55.840 54.000 -0.009 0.000 0.853 190 D CB -0.524 40.280 40.800 0.006 0.000 0.939 190 D HN 0.714 nan 8.370 nan 0.000 0.481 191 D N -1.173 119.221 120.400 -0.010 0.000 2.388 191 D HA -0.021 4.574 4.640 -0.075 0.000 0.208 191 D C 0.632 176.889 176.300 -0.072 0.000 1.035 191 D CA 0.034 54.018 54.000 -0.027 0.000 0.875 191 D CB 0.159 40.955 40.800 -0.007 0.000 0.984 191 D HN 0.110 nan 8.370 nan 0.000 0.508 192 M N 1.168 120.737 119.600 -0.052 0.000 2.528 192 M HA 0.449 4.885 4.480 -0.075 0.000 0.321 192 M C -0.829 175.420 176.300 -0.084 0.000 1.153 192 M CA -1.145 54.098 55.300 -0.095 0.000 0.951 192 M CB 2.878 35.430 32.600 -0.081 0.000 1.705 192 M HN -0.198 nan 8.290 nan 0.000 0.451 193 V N 4.076 123.849 119.914 -0.235 0.000 2.638 193 V HA 0.618 4.694 4.120 -0.075 0.000 0.306 193 V C -1.247 174.619 176.094 -0.379 0.000 1.052 193 V CA -0.600 61.461 62.300 -0.399 0.000 0.885 193 V CB 2.173 33.591 31.823 -0.676 0.000 0.999 193 V HN 0.777 nan 8.190 nan 0.000 0.424 194 I N 6.990 127.363 120.570 -0.329 0.000 2.355 194 I HA 0.461 4.586 4.170 -0.075 0.000 0.288 194 I C -0.592 175.354 176.117 -0.285 0.000 0.999 194 I CA -0.798 60.339 61.300 -0.272 0.000 1.163 194 I CB 1.882 39.781 38.000 -0.168 0.000 1.316 194 I HN 0.280 nan 8.210 nan 0.000 0.454 195 V N 5.538 125.215 119.914 -0.395 0.000 2.427 195 V HA 0.918 4.993 4.120 -0.075 0.000 0.286 195 V C 0.551 176.417 176.094 -0.381 0.000 1.034 195 V CA -0.145 61.862 62.300 -0.488 0.000 0.893 195 V CB 0.970 32.257 31.823 -0.893 0.000 0.982 195 V HN 1.086 nan 8.190 nan 0.000 0.452 196 G N 0.000 108.725 108.800 -0.125 0.000 5.446 196 G HA2 0.000 3.915 3.960 -0.075 0.000 0.244 196 G HA3 0.000 3.915 3.960 -0.075 0.000 0.244 196 G CA 0.000 45.248 45.100 0.247 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925