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 1qia_1_B DATA FIRST_RESID 89 DATA SEQUENCE IPKWRKTHLT YRIVNYTPDL PKDAVDSAVE KALKVWEEVT PLTFSRLYEG DATA SEQUENCE EADIMISFAV REHGDFYPFD GPGNVLAHAY APGPGINGDA HFDDDEQWTK DATA SEQUENCE DTTGTNLFLV AAHEIGHSLG LFHSANTEAL MYPLYHSLTD LTRFRLSQDD DATA SEQUENCE INGIQSLYGP PP 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 89 I HA 0.000 nan 4.170 nan 0.000 0.288 89 I C 0.000 176.102 176.117 -0.024 0.000 1.063 89 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 89 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 90 P HA 0.666 nan 4.420 nan 0.000 0.271 90 P C -0.690 176.526 177.300 -0.140 0.000 1.216 90 P CA -0.141 62.905 63.100 -0.090 0.000 0.771 90 P CB 0.506 32.147 31.700 -0.098 0.000 0.864 91 K N 0.336 120.626 120.400 -0.184 0.000 2.625 91 K HA 0.380 4.700 4.320 0.000 0.000 0.284 91 K C -1.611 174.929 176.600 -0.100 0.000 0.984 91 K CA -1.111 55.095 56.287 -0.135 0.000 0.865 91 K CB 0.546 32.958 32.500 -0.147 0.000 1.468 91 K HN 0.193 nan 8.250 nan 0.000 0.407 92 W N 1.341 122.774 121.300 0.222 0.000 2.202 92 W HA 0.337 4.997 4.660 0.000 0.000 0.332 92 W C 0.344 176.958 176.519 0.158 0.000 1.263 92 W CA -0.524 56.914 57.345 0.154 0.000 1.223 92 W CB 0.951 30.473 29.460 0.103 0.000 1.128 92 W HN 0.503 nan 8.180 nan 0.000 0.573 93 R N 2.413 123.115 120.500 0.337 0.000 3.585 93 R HA 0.234 4.574 4.340 0.000 0.000 0.324 93 R C -0.870 175.537 176.300 0.178 0.000 1.372 93 R CA -0.469 55.754 56.100 0.205 0.000 1.291 93 R CB -0.292 30.083 30.300 0.125 0.000 1.470 93 R HN 0.381 nan 8.270 nan 0.000 0.633 94 K N -2.592 117.923 120.400 0.192 0.000 2.660 94 K HA 0.218 4.538 4.320 0.000 0.000 0.285 94 K C -0.263 176.361 176.600 0.041 0.000 0.997 94 K CA -0.870 55.472 56.287 0.092 0.000 0.861 94 K CB 0.982 33.511 32.500 0.048 0.000 1.469 94 K HN -0.016 nan 8.250 nan 0.000 0.395 95 T N -2.928 111.621 114.554 -0.009 0.000 3.022 95 T HA 0.052 4.402 4.350 0.000 0.000 0.250 95 T C 0.072 174.675 174.700 -0.161 0.000 1.060 95 T CA 0.508 62.556 62.100 -0.086 0.000 1.013 95 T CB -0.311 68.534 68.868 -0.039 0.000 0.982 95 T HN 0.637 nan 8.240 nan 0.000 0.508 96 H N 1.437 120.359 119.070 -0.247 0.000 2.551 96 H HA 0.618 5.174 4.556 -0.000 0.000 0.321 96 H C -1.021 174.112 175.328 -0.325 0.000 1.028 96 H CA -1.643 54.230 56.048 -0.292 0.000 1.215 96 H CB 0.231 29.889 29.762 -0.173 0.000 1.414 96 H HN 0.016 nan 8.280 nan 0.000 0.480 97 L N 4.040 124.871 121.223 -0.653 0.000 2.330 97 L HA 0.488 4.828 4.340 0.000 0.000 0.271 97 L C 0.547 177.154 176.870 -0.438 0.000 1.013 97 L CA -0.800 53.682 54.840 -0.597 0.000 0.816 97 L CB 1.546 43.244 42.059 -0.600 0.000 1.287 97 L HN 0.778 nan 8.230 nan 0.000 0.435 98 T N -1.113 113.248 114.554 -0.321 0.000 2.918 98 T HA 0.745 5.095 4.350 0.000 0.000 0.286 98 T C -0.668 174.016 174.700 -0.026 0.000 1.026 98 T CA -0.572 61.413 62.100 -0.192 0.000 1.031 98 T CB 1.856 70.574 68.868 -0.249 0.000 1.046 98 T HN 0.496 nan 8.240 nan 0.000 0.479 99 Y N -0.477 119.761 120.300 -0.103 0.000 2.581 99 Y HA 0.848 5.398 4.550 0.000 0.000 0.345 99 Y C -0.657 175.171 175.900 -0.121 0.000 1.036 99 Y CA -1.569 56.474 58.100 -0.095 0.000 1.042 99 Y CB 1.822 40.228 38.460 -0.090 0.000 1.289 99 Y HN 1.009 nan 8.280 nan 0.000 0.471 100 R N 3.006 123.493 120.500 -0.023 0.000 2.548 100 R HA 0.584 4.924 4.340 0.000 0.000 0.280 100 R C -2.167 174.140 176.300 0.013 0.000 1.061 100 R CA -0.705 55.324 56.100 -0.119 0.000 0.915 100 R CB 1.584 31.812 30.300 -0.120 0.000 1.210 100 R HN 0.961 nan 8.270 nan 0.000 0.442 101 I N 5.768 126.333 120.570 -0.008 0.000 2.287 101 I HA 0.111 4.281 4.170 0.000 0.000 0.290 101 I C 1.261 177.370 176.117 -0.014 0.000 1.069 101 I CA -0.454 60.811 61.300 -0.058 0.000 1.237 101 I CB 1.638 39.510 38.000 -0.214 0.000 1.418 101 I HN 0.540 nan 8.210 nan 0.000 0.481 102 V N 5.242 125.169 119.914 0.021 0.000 2.407 102 V HA -0.169 3.951 4.120 0.000 0.000 0.248 102 V C 0.760 176.924 176.094 0.117 0.000 1.055 102 V CA 1.501 63.842 62.300 0.069 0.000 1.049 102 V CB -0.994 30.867 31.823 0.064 0.000 0.662 102 V HN 0.983 nan 8.190 nan 0.000 0.455 103 N N -2.034 116.736 118.700 0.117 0.000 2.732 103 N HA 0.300 5.040 4.740 0.000 0.000 0.259 103 N C -1.681 173.935 175.510 0.177 0.000 1.402 103 N CA -0.797 52.379 53.050 0.210 0.000 0.829 103 N CB 1.482 40.081 38.487 0.187 0.000 1.495 103 N HN 0.035 nan 8.380 nan 0.000 0.511 104 Y N -0.909 119.422 120.300 0.052 0.000 2.509 104 Y HA 0.518 5.068 4.550 -0.000 0.000 0.341 104 Y C 0.781 176.448 175.900 -0.388 0.000 1.038 104 Y CA -0.697 57.314 58.100 -0.149 0.000 1.089 104 Y CB 2.061 40.452 38.460 -0.114 0.000 1.241 104 Y HN 0.603 nan 8.280 nan 0.000 0.468 105 T N 4.333 118.434 114.554 -0.754 0.000 2.869 105 T HA 0.204 4.554 4.350 0.000 0.000 0.295 105 T C -1.621 172.937 174.700 -0.236 0.000 0.987 105 T CA -1.853 59.862 62.100 -0.640 0.000 1.109 105 T CB 0.718 69.002 68.868 -0.974 0.000 0.932 105 T HN 0.495 nan 8.240 nan 0.000 0.518 106 P HA 0.080 nan 4.420 nan 0.000 0.237 106 P C 0.390 177.665 177.300 -0.043 0.000 1.178 106 P CA 0.358 63.424 63.100 -0.057 0.000 0.766 106 P CB 0.285 31.967 31.700 -0.029 0.000 0.876 107 D N -0.022 120.353 120.400 -0.042 0.000 2.218 107 D HA -0.005 4.635 4.640 0.000 0.000 0.204 107 D C 1.005 177.304 176.300 -0.001 0.000 0.976 107 D CA 1.009 55.007 54.000 -0.003 0.000 0.853 107 D CB 0.011 40.844 40.800 0.056 0.000 0.939 107 D HN 0.280 nan 8.370 nan 0.000 0.481 108 L N -0.693 120.518 121.223 -0.020 0.000 2.327 108 L HA 0.434 4.774 4.340 0.000 0.000 0.258 108 L C -2.426 174.435 176.870 -0.015 0.000 1.024 108 L CA -2.201 52.635 54.840 -0.006 0.000 0.825 108 L CB 2.306 44.371 42.059 0.010 0.000 1.386 108 L HN -0.353 nan 8.230 nan 0.000 0.417 109 P HA 0.113 nan 4.420 nan 0.000 0.275 109 P C 0.117 177.408 177.300 -0.015 0.000 1.227 109 P CA -0.492 62.593 63.100 -0.024 0.000 0.781 109 P CB 0.792 32.481 31.700 -0.018 0.000 0.906 110 K N 3.362 123.717 120.400 -0.075 0.000 2.049 110 K HA -0.271 4.049 4.320 0.000 0.000 0.219 110 K C 1.114 177.737 176.600 0.038 0.000 1.056 110 K CA 2.585 58.791 56.287 -0.134 0.000 0.946 110 K CB -0.805 31.509 32.500 -0.311 0.000 0.723 110 K HN 0.604 nan 8.250 nan 0.000 0.453 111 D N -0.196 120.209 120.400 0.008 0.000 2.158 111 D HA -0.194 4.446 4.640 0.000 0.000 0.197 111 D C 1.760 178.094 176.300 0.056 0.000 0.995 111 D CA 1.407 55.431 54.000 0.040 0.000 0.846 111 D CB -0.264 40.542 40.800 0.012 0.000 0.941 111 D HN 0.331 nan 8.370 nan 0.000 0.456 112 A N 1.184 124.030 122.820 0.044 0.000 1.930 112 A HA -0.037 4.283 4.320 0.000 0.000 0.217 112 A C 2.667 180.280 177.584 0.049 0.000 1.175 112 A CA 1.054 53.112 52.037 0.036 0.000 0.627 112 A CB -0.719 18.296 19.000 0.025 0.000 0.815 112 A HN 0.187 nan 8.150 nan 0.000 0.443 113 V N 0.656 120.621 119.914 0.085 0.000 2.295 113 V HA -0.239 3.881 4.120 0.000 0.000 0.246 113 V C 2.174 178.302 176.094 0.058 0.000 1.049 113 V CA 2.281 64.618 62.300 0.062 0.000 1.024 113 V CB -0.815 31.081 31.823 0.121 0.000 0.648 113 V HN 0.477 nan 8.190 nan 0.000 0.447 114 D N 0.177 120.665 120.400 0.146 0.000 2.123 114 D HA -0.124 4.516 4.640 0.000 0.000 0.196 114 D C 2.452 178.790 176.300 0.063 0.000 0.992 114 D CA 1.749 55.827 54.000 0.130 0.000 0.833 114 D CB -0.252 40.660 40.800 0.187 0.000 0.954 114 D HN 0.390 nan 8.370 nan 0.000 0.455 115 S N 0.389 116.116 115.700 0.045 0.000 2.383 115 S HA -0.099 4.371 4.470 0.000 0.000 0.227 115 S C 2.081 176.677 174.600 -0.007 0.000 1.026 115 S CA 1.008 59.214 58.200 0.011 0.000 0.981 115 S CB -0.161 63.036 63.200 -0.005 0.000 0.818 115 S HN 0.366 nan 8.310 nan 0.000 0.472 116 A N 1.320 124.145 122.820 0.008 0.000 1.858 116 A HA -0.043 4.277 4.320 0.000 0.000 0.216 116 A C 2.353 179.968 177.584 0.051 0.000 1.190 116 A CA 1.564 53.633 52.037 0.053 0.000 0.617 116 A CB -0.999 18.031 19.000 0.050 0.000 0.827 116 A HN 0.330 nan 8.150 nan 0.000 0.443 117 V N 0.066 119.950 119.914 -0.050 0.000 2.343 117 V HA -0.289 3.831 4.120 0.000 0.000 0.247 117 V C 2.430 178.416 176.094 -0.179 0.000 1.051 117 V CA 2.398 64.613 62.300 -0.142 0.000 1.036 117 V CB -0.922 30.786 31.823 -0.192 0.000 0.654 117 V HN 0.642 nan 8.190 nan 0.000 0.451 118 E N -0.122 120.007 120.200 -0.119 0.000 2.077 118 E HA -0.243 4.107 4.350 0.000 0.000 0.193 118 E C 2.311 178.872 176.600 -0.064 0.000 0.989 118 E CA 1.326 57.659 56.400 -0.112 0.000 0.800 118 E CB -0.153 29.540 29.700 -0.013 0.000 0.746 118 E HN 0.537 nan 8.360 nan 0.000 0.452 119 K N 0.120 120.515 120.400 -0.008 0.000 2.148 119 K HA -0.078 4.242 4.320 0.000 0.000 0.204 119 K C 2.049 178.771 176.600 0.204 0.000 1.050 119 K CA 0.912 57.221 56.287 0.036 0.000 0.942 119 K CB -0.017 32.410 32.500 -0.122 0.000 0.724 119 K HN 0.060 nan 8.250 nan 0.000 0.446 120 A N 1.033 123.966 122.820 0.189 0.000 1.930 120 A HA -0.098 4.222 4.320 0.000 0.000 0.217 120 A C 2.020 179.577 177.584 -0.044 0.000 1.175 120 A CA 1.143 53.213 52.037 0.055 0.000 0.627 120 A CB -0.450 18.519 19.000 -0.051 0.000 0.815 120 A HN 0.148 nan 8.150 nan 0.000 0.443 121 L N -0.604 120.522 121.223 -0.161 0.000 2.109 121 L HA -0.111 4.229 4.340 0.000 0.000 0.207 121 L C 2.582 179.412 176.870 -0.067 0.000 1.086 121 L CA 1.455 56.105 54.840 -0.318 0.000 0.760 121 L CB -0.386 41.230 42.059 -0.739 0.000 0.910 121 L HN 0.383 nan 8.230 nan 0.000 0.437 122 K N 0.862 121.254 120.400 -0.013 0.000 2.097 122 K HA -0.157 4.163 4.320 0.000 0.000 0.206 122 K C 2.030 178.669 176.600 0.065 0.000 1.049 122 K CA 1.886 58.213 56.287 0.066 0.000 0.933 122 K CB -0.074 32.454 32.500 0.047 0.000 0.717 122 K HN 0.336 nan 8.250 nan 0.000 0.442 123 V N -2.177 117.729 119.914 -0.013 0.000 2.490 123 V HA -0.192 3.928 4.120 0.000 0.000 0.250 123 V C 1.777 177.767 176.094 -0.173 0.000 1.061 123 V CA 1.470 63.693 62.300 -0.129 0.000 1.064 123 V CB -1.114 30.576 31.823 -0.222 0.000 0.670 123 V HN 0.357 nan 8.190 nan 0.000 0.461 124 W N 0.448 121.819 121.300 0.117 0.000 2.494 124 W HA 0.133 4.793 4.660 -0.000 0.000 0.286 124 W C 2.648 179.268 176.519 0.167 0.000 1.218 124 W CA 0.624 58.052 57.345 0.138 0.000 1.313 124 W CB -0.031 29.512 29.460 0.139 0.000 1.105 124 W HN 0.173 nan 8.180 nan 0.000 0.561 125 E N 0.770 121.217 120.200 0.413 0.000 2.058 125 E HA -0.293 4.057 4.350 0.000 0.000 0.194 125 E C 1.821 178.536 176.600 0.192 0.000 0.997 125 E CA 1.504 58.088 56.400 0.306 0.000 0.801 125 E CB -0.346 29.525 29.700 0.285 0.000 0.746 125 E HN 0.375 nan 8.360 nan 0.000 0.450 126 E N 0.694 120.985 120.200 0.153 0.000 2.331 126 E HA -0.160 4.190 4.350 0.000 0.000 0.199 126 E C 1.565 178.229 176.600 0.107 0.000 1.008 126 E CA 1.288 57.749 56.400 0.102 0.000 0.843 126 E CB 0.236 29.975 29.700 0.065 0.000 0.761 126 E HN 0.216 nan 8.360 nan 0.000 0.507 127 V N -2.442 117.565 119.914 0.155 0.000 3.380 127 V HA 0.284 4.404 4.120 0.000 0.000 0.307 127 V C 0.349 176.551 176.094 0.180 0.000 1.434 127 V CA 0.211 62.606 62.300 0.160 0.000 1.075 127 V CB 0.050 31.982 31.823 0.182 0.000 0.954 127 V HN 0.210 nan 8.190 nan 0.000 0.444 128 T N -3.269 111.391 114.554 0.177 0.000 2.754 128 T HA 0.573 4.923 4.350 0.000 0.000 0.296 128 T C -2.854 171.908 174.700 0.103 0.000 1.205 128 T CA -0.785 61.411 62.100 0.160 0.000 1.009 128 T CB 1.678 70.666 68.868 0.200 0.000 1.368 128 T HN -0.003 nan 8.240 nan 0.000 0.509 129 P HA 0.340 nan 4.420 nan 0.000 0.258 129 P C -0.053 177.227 177.300 -0.034 0.000 1.416 129 P CA -0.294 62.825 63.100 0.031 0.000 0.927 129 P CB -0.088 31.638 31.700 0.042 0.000 1.444 130 L N 0.760 121.936 121.223 -0.078 0.000 2.417 130 L HA 0.341 4.681 4.340 0.000 0.000 0.268 130 L C 0.965 177.667 176.870 -0.280 0.000 1.158 130 L CA 0.226 54.906 54.840 -0.266 0.000 0.819 130 L CB 0.618 42.435 42.059 -0.403 0.000 1.112 130 L HN 0.023 nan 8.230 nan 0.000 0.458 131 T N -1.204 113.096 114.554 -0.423 0.000 2.909 131 T HA 0.699 5.049 4.350 0.000 0.000 0.299 131 T C -0.825 173.689 174.700 -0.311 0.000 1.073 131 T CA -0.696 61.268 62.100 -0.227 0.000 0.999 131 T CB 1.457 70.259 68.868 -0.110 0.000 1.098 131 T HN 0.175 nan 8.240 nan 0.000 0.477 132 F N 1.093 121.171 119.950 0.214 0.000 2.563 132 F HA 0.784 5.311 4.527 -0.000 0.000 0.316 132 F C 0.509 176.483 175.800 0.289 0.000 1.076 132 F CA -0.685 57.431 58.000 0.193 0.000 0.921 132 F CB 2.639 41.729 39.000 0.150 0.000 1.209 132 F HN 0.940 nan 8.300 nan 0.000 0.462 133 S N 1.100 117.006 115.700 0.343 0.000 2.569 133 S HA 0.706 5.176 4.470 0.000 0.000 0.280 133 S C -1.127 173.371 174.600 -0.171 0.000 1.111 133 S CA -1.141 57.163 58.200 0.173 0.000 0.887 133 S CB 2.389 65.711 63.200 0.203 0.000 1.095 133 S HN 0.779 nan 8.310 nan 0.000 0.476 134 R N 0.523 120.790 120.500 -0.390 0.000 2.486 134 R HA 0.718 5.058 4.340 0.000 0.000 0.286 134 R C -1.609 174.279 176.300 -0.688 0.000 0.999 134 R CA -0.702 54.867 56.100 -0.884 0.000 0.993 134 R CB 0.598 30.348 30.300 -0.918 0.000 1.084 134 R HN 0.645 nan 8.270 nan 0.000 0.487 135 L N 3.243 124.030 121.223 -0.726 0.000 2.342 135 L HA 0.358 4.698 4.340 0.000 0.000 0.271 135 L C -0.523 175.981 176.870 -0.610 0.000 1.008 135 L CA -0.157 54.386 54.840 -0.496 0.000 0.818 135 L CB 1.890 43.788 42.059 -0.269 0.000 1.296 135 L HN 0.731 nan 8.230 nan 0.000 0.427 136 Y N -0.726 119.535 120.300 -0.064 0.000 2.535 136 Y HA 0.363 4.913 4.550 0.000 0.000 0.266 136 Y C 0.384 176.280 175.900 -0.006 0.000 1.088 136 Y CA -0.270 57.816 58.100 -0.024 0.000 1.285 136 Y CB 0.691 39.145 38.460 -0.010 0.000 1.166 136 Y HN 0.471 nan 8.280 nan 0.000 0.525 137 E N -1.120 119.147 120.200 0.111 0.000 2.416 137 E HA 0.525 4.875 4.350 0.000 0.000 0.273 137 E C -0.337 176.278 176.600 0.025 0.000 0.935 137 E CA -0.448 55.993 56.400 0.068 0.000 0.784 137 E CB 2.572 32.316 29.700 0.072 0.000 1.301 137 E HN 0.149 nan 8.360 nan 0.000 0.454 138 G N 1.107 109.917 108.800 0.018 0.000 2.796 138 G HA2 -0.161 3.799 3.960 0.000 0.000 0.571 138 G HA3 -0.161 3.799 3.960 0.000 0.000 0.571 138 G C -1.042 173.852 174.900 -0.010 0.000 1.370 138 G CA -0.815 44.287 45.100 0.002 0.000 0.856 138 G HN 0.365 nan 8.290 nan 0.000 0.538 139 E N 0.051 120.242 120.200 -0.014 0.000 2.197 139 E HA 0.655 5.005 4.350 0.000 0.000 0.281 139 E C 0.650 177.227 176.600 -0.038 0.000 0.995 139 E CA 0.185 56.575 56.400 -0.017 0.000 0.808 139 E CB 1.580 31.276 29.700 -0.006 0.000 1.093 139 E HN 1.175 nan 8.360 nan 0.000 0.394 140 A N 2.509 125.302 122.820 -0.046 0.000 2.288 140 A HA 0.360 4.680 4.320 0.000 0.000 0.328 140 A C 0.593 178.144 177.584 -0.054 0.000 1.123 140 A CA -0.574 51.416 52.037 -0.078 0.000 0.861 140 A CB 0.686 19.623 19.000 -0.105 0.000 1.272 140 A HN 0.455 nan 8.150 nan 0.000 0.490 141 D N -0.108 120.223 120.400 -0.116 0.000 2.097 141 D HA -0.060 4.580 4.640 0.000 0.000 0.195 141 D C 0.284 176.580 176.300 -0.007 0.000 0.989 141 D CA 1.753 55.662 54.000 -0.152 0.000 0.827 141 D CB -0.070 40.401 40.800 -0.548 0.000 0.966 141 D HN 0.479 nan 8.370 nan 0.000 0.456 142 I N 1.829 122.399 120.570 -0.001 0.000 2.371 142 I HA 0.130 4.300 4.170 0.000 0.000 0.282 142 I C -0.138 176.035 176.117 0.093 0.000 1.031 142 I CA -0.358 60.995 61.300 0.089 0.000 1.180 142 I CB 1.107 39.161 38.000 0.090 0.000 1.336 142 I HN -0.276 nan 8.210 nan 0.000 0.467 143 M N 7.105 126.760 119.600 0.093 0.000 2.144 143 M HA 0.487 4.967 4.480 0.000 0.000 0.356 143 M C -0.406 175.971 176.300 0.128 0.000 1.217 143 M CA -0.212 55.143 55.300 0.092 0.000 1.087 143 M CB 1.431 34.084 32.600 0.087 0.000 1.609 143 M HN 0.413 nan 8.290 nan 0.000 0.467 144 I N 2.795 123.425 120.570 0.099 0.000 2.378 144 I HA 0.432 4.602 4.170 0.000 0.000 0.291 144 I C 0.112 176.240 176.117 0.019 0.000 0.992 144 I CA -0.268 61.082 61.300 0.084 0.000 1.154 144 I CB 1.827 39.835 38.000 0.012 0.000 1.315 144 I HN 0.770 nan 8.210 nan 0.000 0.448 145 S N 4.983 120.694 115.700 0.018 0.000 2.607 145 S HA 0.711 5.181 4.470 0.000 0.000 0.273 145 S C -1.149 173.341 174.600 -0.183 0.000 1.148 145 S CA -0.795 57.385 58.200 -0.035 0.000 0.833 145 S CB 1.807 65.012 63.200 0.009 0.000 1.130 145 S HN 0.276 nan 8.310 nan 0.000 0.470 146 F N 0.643 120.602 119.950 0.014 0.000 2.482 146 F HA 0.890 5.417 4.527 -0.000 0.000 0.331 146 F C 0.587 176.404 175.800 0.029 0.000 1.115 146 F CA -0.036 57.981 58.000 0.028 0.000 0.955 146 F CB 2.115 41.101 39.000 -0.024 0.000 1.136 146 F HN 1.123 nan 8.300 nan 0.000 0.452 147 A N 1.448 124.386 122.820 0.196 0.000 2.588 147 A HA 0.903 5.223 4.320 0.000 0.000 0.290 147 A C -1.572 176.151 177.584 0.232 0.000 1.136 147 A CA -0.708 51.423 52.037 0.157 0.000 0.681 147 A CB 1.642 20.641 19.000 -0.001 0.000 1.282 147 A HN 1.082 nan 8.150 nan 0.000 0.421 148 V N -2.067 118.015 119.914 0.279 0.000 2.925 148 V HA 0.908 5.028 4.120 0.000 0.000 0.311 148 V C 0.312 176.644 176.094 0.396 0.000 1.104 148 V CA -0.831 61.660 62.300 0.319 0.000 0.954 148 V CB 1.465 33.400 31.823 0.187 0.000 1.022 148 V HN 1.501 nan 8.190 nan 0.000 0.427 149 R N 0.841 121.598 120.500 0.429 0.000 3.835 149 R HA -0.249 4.091 4.340 0.000 0.000 0.455 149 R C 0.478 176.991 176.300 0.354 0.000 0.241 149 R CA 1.613 57.916 56.100 0.339 0.000 1.439 149 R CB -1.623 28.801 30.300 0.206 0.000 0.987 149 R HN 1.285 nan 8.270 nan 0.000 0.570 150 E N 4.095 124.405 120.200 0.184 0.000 2.299 150 E HA 0.069 4.419 4.350 0.000 0.000 0.272 150 E C 0.252 176.898 176.600 0.077 0.000 1.043 150 E CA 0.301 56.727 56.400 0.045 0.000 0.895 150 E CB 0.123 29.839 29.700 0.026 0.000 1.011 150 E HN 0.537 nan 8.360 nan 0.000 0.432 151 H N 3.393 122.485 119.070 0.036 0.000 2.767 151 H HA 0.348 4.904 4.556 -0.000 0.000 0.235 151 H C 0.622 175.950 175.328 -0.000 0.000 1.256 151 H CA -0.300 55.762 56.048 0.024 0.000 0.957 151 H CB -0.048 29.729 29.762 0.024 0.000 2.117 151 H HN 0.688 nan 8.280 nan 0.000 0.602 152 G N 1.657 110.380 108.800 -0.127 0.000 2.132 152 G HA2 -0.247 3.713 3.960 0.000 0.000 0.228 152 G HA3 -0.247 3.713 3.960 0.000 0.000 0.228 152 G C -0.512 174.329 174.900 -0.098 0.000 1.000 152 G CA 0.327 45.385 45.100 -0.069 0.000 0.693 152 G HN 0.852 nan 8.290 nan 0.000 0.515 153 D N -2.094 118.188 120.400 -0.196 0.000 2.759 153 D HA 0.564 5.204 4.640 0.000 0.000 0.321 153 D C 0.541 176.801 176.300 -0.066 0.000 1.267 153 D CA -1.184 52.716 54.000 -0.167 0.000 0.933 153 D CB -0.239 40.468 40.800 -0.155 0.000 1.431 153 D HN -0.124 nan 8.370 nan 0.000 0.504 154 F N -0.870 118.782 119.950 -0.495 0.000 2.661 154 F HA 0.132 4.659 4.527 0.000 0.000 0.298 154 F C 0.145 175.717 175.800 -0.378 0.000 1.137 154 F CA 0.082 57.765 58.000 -0.528 0.000 1.454 154 F CB -0.704 37.873 39.000 -0.705 0.000 1.103 154 F HN 0.198 nan 8.300 nan 0.000 0.577 155 Y N 1.271 121.590 120.300 0.032 0.000 2.837 155 Y HA 0.387 4.937 4.550 0.000 0.000 0.356 155 Y C -2.365 173.512 175.900 -0.039 0.000 1.035 155 Y CA -4.525 53.556 58.100 -0.031 0.000 1.165 155 Y CB -0.839 37.510 38.460 -0.185 0.000 1.147 155 Y HN -0.161 nan 8.280 nan 0.000 0.628 156 P HA -0.024 nan 4.420 nan 0.000 0.267 156 P C -0.117 177.295 177.300 0.187 0.000 1.200 156 P CA 0.169 63.287 63.100 0.030 0.000 0.772 156 P CB 0.985 32.713 31.700 0.046 0.000 0.855 157 F N 1.798 121.982 119.950 0.390 0.000 2.440 157 F HA 0.093 4.620 4.527 -0.000 0.000 0.323 157 F C 1.532 177.430 175.800 0.164 0.000 1.192 157 F CA 0.251 58.403 58.000 0.253 0.000 1.252 157 F CB -0.046 39.065 39.000 0.185 0.000 1.214 157 F HN 0.331 nan 8.300 nan 0.000 0.578 158 D N -0.675 119.941 120.400 0.361 0.000 2.891 158 D HA 0.398 5.038 4.640 0.000 0.000 0.332 158 D C 0.520 176.893 176.300 0.121 0.000 1.369 158 D CA 0.034 54.153 54.000 0.198 0.000 0.827 158 D CB -0.032 40.866 40.800 0.163 0.000 1.141 158 D HN 0.788 nan 8.370 nan 0.000 0.464 159 G N 0.929 109.797 108.800 0.113 0.000 2.752 159 G HA2 -0.206 3.754 3.960 0.000 0.000 0.234 159 G HA3 -0.206 3.754 3.960 0.000 0.000 0.234 159 G C -2.597 172.303 174.900 -0.000 0.000 1.367 159 G CA -0.878 44.253 45.100 0.051 0.000 0.879 159 G HN 0.312 nan 8.290 nan 0.000 0.563 160 P HA 0.436 nan 4.420 nan 0.000 0.266 160 P C 0.863 178.122 177.300 -0.068 0.000 1.195 160 P CA 2.073 65.130 63.100 -0.073 0.000 0.768 160 P CB 0.609 32.271 31.700 -0.064 0.000 0.838 161 G N 2.291 111.025 108.800 -0.110 0.000 2.760 161 G HA2 -0.201 3.759 3.960 0.000 0.000 0.246 161 G HA3 -0.201 3.759 3.960 0.000 0.000 0.246 161 G C -0.037 174.826 174.900 -0.062 0.000 1.359 161 G CA -0.181 44.866 45.100 -0.089 0.000 0.861 161 G HN 0.614 nan 8.290 nan 0.000 0.541 162 N N -2.492 116.186 118.700 -0.037 0.000 1.293 162 N HA -0.271 4.469 4.740 0.000 0.000 0.140 162 N C 1.171 176.676 175.510 -0.008 0.000 0.753 162 N CA 2.862 55.909 53.050 -0.006 0.000 0.979 162 N CB -1.540 36.960 38.487 0.022 0.000 1.228 162 N HN 2.274 nan 8.380 nan 0.000 0.509 163 V N 1.382 121.319 119.914 0.040 0.000 2.485 163 V HA 0.194 4.314 4.120 0.000 0.000 0.287 163 V C 1.736 177.832 176.094 0.002 0.000 1.022 163 V CA 0.134 62.476 62.300 0.070 0.000 1.067 163 V CB -0.137 31.796 31.823 0.184 0.000 0.967 163 V HN 0.471 nan 8.190 nan 0.000 0.479 164 L N 4.191 125.390 121.223 -0.040 0.000 2.298 164 L HA 0.656 4.996 4.340 0.000 0.000 0.209 164 L C 1.151 178.008 176.870 -0.022 0.000 1.084 164 L CA 1.091 55.887 54.840 -0.073 0.000 0.816 164 L CB -0.348 41.643 42.059 -0.113 0.000 0.967 164 L HN 0.960 nan 8.230 nan 0.000 0.460 165 A N -1.046 121.755 122.820 -0.031 0.000 2.540 165 A HA 0.635 4.955 4.320 0.000 0.000 0.291 165 A C -1.532 176.030 177.584 -0.036 0.000 1.083 165 A CA -0.584 51.346 52.037 -0.178 0.000 0.650 165 A CB 0.995 19.683 19.000 -0.519 0.000 1.292 165 A HN 0.324 nan 8.150 nan 0.000 0.435 166 H N -1.483 117.585 119.070 -0.004 0.000 3.042 166 H HA 0.858 5.414 4.556 -0.000 0.000 0.346 166 H C -0.663 174.548 175.328 -0.194 0.000 1.294 166 H CA -0.536 55.473 56.048 -0.065 0.000 1.141 166 H CB 1.474 31.204 29.762 -0.053 0.000 1.872 166 H HN 1.589 nan 8.280 nan 0.000 0.541 167 A N 1.123 123.912 122.820 -0.052 0.000 2.530 167 A HA 0.683 5.003 4.320 0.000 0.000 0.288 167 A C -2.095 175.248 177.584 -0.401 0.000 1.172 167 A CA -0.797 51.166 52.037 -0.123 0.000 0.733 167 A CB 1.676 20.678 19.000 0.004 0.000 1.320 167 A HN 0.537 nan 8.150 nan 0.000 0.419 168 Y N -0.540 119.689 120.300 -0.119 0.000 2.485 168 Y HA 0.619 5.169 4.550 0.000 0.000 0.345 168 Y C 0.794 176.601 175.900 -0.154 0.000 0.998 168 Y CA -0.115 57.894 58.100 -0.151 0.000 1.059 168 Y CB 1.943 40.313 38.460 -0.150 0.000 1.234 168 Y HN 0.941 nan 8.280 nan 0.000 0.461 169 A N 3.223 126.003 122.820 -0.068 0.000 2.406 169 A HA 0.419 4.739 4.320 0.000 0.000 0.243 169 A C -2.558 174.874 177.584 -0.254 0.000 1.082 169 A CA -1.401 50.526 52.037 -0.185 0.000 0.786 169 A CB -0.465 18.400 19.000 -0.226 0.000 1.029 169 A HN 0.499 nan 8.150 nan 0.000 0.495 170 P HA 0.338 nan 4.420 nan 0.000 0.264 170 P C 0.537 177.315 177.300 -0.871 0.000 1.179 170 P CA 1.679 64.082 63.100 -1.161 0.000 0.763 170 P CB 0.500 31.391 31.700 -1.348 0.000 0.806 171 G N 2.385 110.574 108.800 -1.019 0.000 2.356 171 G HA2 0.276 4.236 3.960 0.000 0.000 0.288 171 G HA3 0.276 4.236 3.960 0.000 0.000 0.288 171 G C -3.390 171.447 174.900 -0.104 0.000 1.302 171 G CA -0.815 44.041 45.100 -0.406 0.000 0.887 171 G HN 0.265 nan 8.290 nan 0.000 0.521 172 P HA 0.566 nan 4.420 nan 0.000 0.280 172 P C 1.172 178.463 177.300 -0.015 0.000 1.272 172 P CA 1.137 64.255 63.100 0.030 0.000 0.819 172 P CB 1.004 32.708 31.700 0.007 0.000 1.122 173 G N 0.686 109.481 108.800 -0.008 0.000 2.660 173 G HA2 -0.392 3.568 3.960 0.000 0.000 0.321 173 G HA3 -0.392 3.568 3.960 0.000 0.000 0.321 173 G C 1.018 175.858 174.900 -0.100 0.000 1.246 173 G CA 0.666 45.734 45.100 -0.054 0.000 1.000 173 G HN 0.565 nan 8.290 nan 0.000 0.550 174 I N 2.859 123.302 120.570 -0.212 0.000 2.335 174 I HA -0.034 4.136 4.170 0.000 0.000 0.251 174 I C 1.364 177.224 176.117 -0.429 0.000 1.129 174 I CA 0.965 62.023 61.300 -0.404 0.000 1.402 174 I CB -0.561 37.049 38.000 -0.651 0.000 1.069 174 I HN 0.464 nan 8.210 nan 0.000 0.424 175 N N 1.460 120.009 118.700 -0.252 0.000 2.407 175 N HA 0.113 4.853 4.740 0.000 0.000 0.250 175 N C 1.167 176.707 175.510 0.051 0.000 1.236 175 N CA 1.295 54.278 53.050 -0.112 0.000 0.879 175 N CB 0.413 38.818 38.487 -0.138 0.000 1.088 175 N HN 0.517 nan 8.380 nan 0.000 0.450 176 G N 1.371 110.253 108.800 0.136 0.000 2.253 176 G HA2 -0.242 3.718 3.960 0.000 0.000 0.251 176 G HA3 -0.242 3.718 3.960 0.000 0.000 0.251 176 G C -0.160 174.884 174.900 0.240 0.000 0.998 176 G CA 0.041 45.345 45.100 0.339 0.000 0.621 176 G HN 0.587 nan 8.290 nan 0.000 0.524 177 D N 0.942 121.426 120.400 0.140 0.000 2.357 177 D HA 0.637 5.277 4.640 0.000 0.000 0.242 177 D C 0.509 176.863 176.300 0.091 0.000 1.153 177 D CA 1.045 55.098 54.000 0.087 0.000 0.918 177 D CB 1.360 42.143 40.800 -0.029 0.000 1.181 177 D HN 0.958 nan 8.370 nan 0.000 0.435 178 A N 1.438 124.290 122.820 0.054 0.000 2.359 178 A HA 0.524 4.844 4.320 0.000 0.000 0.303 178 A C -1.199 176.418 177.584 0.055 0.000 1.066 178 A CA -0.637 51.385 52.037 -0.026 0.000 0.730 178 A CB 0.784 19.771 19.000 -0.021 0.000 1.211 178 A HN 0.670 nan 8.150 nan 0.000 0.439 179 H N 0.725 119.716 119.070 -0.130 0.000 2.495 179 H HA 0.602 5.158 4.556 0.000 0.000 0.348 179 H C -1.556 173.523 175.328 -0.415 0.000 1.113 179 H CA -0.541 55.438 56.048 -0.114 0.000 1.195 179 H CB 1.914 31.713 29.762 0.062 0.000 1.521 179 H HN 0.561 nan 8.280 nan 0.000 0.509 180 F N 0.881 120.697 119.950 -0.222 0.000 2.482 180 F HA 0.114 4.641 4.527 -0.000 0.000 0.331 180 F C 0.328 175.911 175.800 -0.362 0.000 1.115 180 F CA -1.029 56.744 58.000 -0.379 0.000 0.955 180 F CB 1.276 39.748 39.000 -0.879 0.000 1.136 180 F HN 0.500 nan 8.300 nan 0.000 0.452 181 D N 2.171 122.251 120.400 -0.534 0.000 2.339 181 D HA -0.010 4.630 4.640 0.000 0.000 0.256 181 D C 0.494 176.860 176.300 0.109 0.000 1.214 181 D CA 0.311 53.845 54.000 -0.776 0.000 0.877 181 D CB 0.672 40.866 40.800 -1.010 0.000 1.111 181 D HN 0.469 nan 8.370 nan 0.000 0.478 182 D N 2.307 122.812 120.400 0.175 0.000 2.352 182 D HA -0.059 4.581 4.640 0.000 0.000 0.232 182 D C 0.260 176.619 176.300 0.098 0.000 1.055 182 D CA 0.157 54.336 54.000 0.298 0.000 0.891 182 D CB 0.289 41.241 40.800 0.253 0.000 0.897 182 D HN 0.372 nan 8.370 nan 0.000 0.529 183 D N 0.210 120.607 120.400 -0.004 0.000 2.328 183 D HA 0.006 4.646 4.640 0.000 0.000 0.226 183 D C 0.204 176.412 176.300 -0.153 0.000 1.066 183 D CA 0.300 54.268 54.000 -0.052 0.000 0.861 183 D CB 0.495 41.279 40.800 -0.027 0.000 0.912 183 D HN 0.242 nan 8.370 nan 0.000 0.521 184 E N 0.268 120.303 120.200 -0.275 0.000 2.227 184 E HA 0.256 4.606 4.350 0.000 0.000 0.268 184 E C -0.203 176.044 176.600 -0.588 0.000 0.990 184 E CA -0.715 55.359 56.400 -0.544 0.000 0.856 184 E CB 1.177 30.269 29.700 -1.013 0.000 1.159 184 E HN -0.143 nan 8.360 nan 0.000 0.401 185 Q N 1.243 120.731 119.800 -0.520 0.000 2.390 185 Q HA 0.192 4.532 4.340 0.000 0.000 0.249 185 Q C -1.596 174.164 176.000 -0.400 0.000 0.996 185 Q CA -0.215 55.390 55.803 -0.331 0.000 0.899 185 Q CB 0.222 28.849 28.738 -0.184 0.000 1.216 185 Q HN 0.354 nan 8.270 nan 0.000 0.465 186 W N 3.265 124.545 121.300 -0.033 0.000 2.287 186 W HA 0.403 5.063 4.660 0.000 0.000 0.313 186 W C 0.375 176.881 176.519 -0.021 0.000 1.267 186 W CA -0.299 57.035 57.345 -0.018 0.000 1.201 186 W CB 1.068 30.518 29.460 -0.016 0.000 1.196 186 W HN 0.573 nan 8.180 nan 0.000 0.536 187 T N -0.946 113.736 114.554 0.213 0.000 2.901 187 T HA 0.307 4.657 4.350 0.000 0.000 0.293 187 T C 0.484 175.263 174.700 0.132 0.000 1.084 187 T CA -1.156 61.019 62.100 0.125 0.000 1.008 187 T CB 2.118 71.023 68.868 0.061 0.000 1.170 187 T HN 0.511 nan 8.240 nan 0.000 0.509 188 K N 0.147 120.597 120.400 0.083 0.000 2.365 188 K HA -0.006 4.314 4.320 0.000 0.000 0.199 188 K C 0.089 176.724 176.600 0.058 0.000 1.045 188 K CA 1.273 57.597 56.287 0.063 0.000 0.962 188 K CB -0.035 32.483 32.500 0.031 0.000 0.759 188 K HN 0.788 nan 8.250 nan 0.000 0.469 189 D N -2.113 118.324 120.400 0.060 0.000 2.831 189 D HA -0.011 4.629 4.640 0.000 0.000 0.240 189 D C 0.278 176.620 176.300 0.070 0.000 1.183 189 D CA -0.371 53.660 54.000 0.053 0.000 1.079 189 D CB 0.123 40.942 40.800 0.032 0.000 1.262 189 D HN -0.059 nan 8.370 nan 0.000 0.634 190 T N -3.802 110.785 114.554 0.055 0.000 3.223 190 T HA 0.211 4.561 4.350 0.000 0.000 0.259 190 T C 0.822 175.550 174.700 0.047 0.000 1.015 190 T CA -0.220 61.918 62.100 0.063 0.000 0.908 190 T CB -0.716 68.183 68.868 0.050 0.000 1.054 190 T HN 0.259 nan 8.240 nan 0.000 0.567 191 T N 0.910 115.484 114.554 0.033 0.000 2.951 191 T HA 0.293 4.643 4.350 0.000 0.000 0.268 191 T C 1.332 176.032 174.700 -0.000 0.000 1.073 191 T CA 1.034 63.143 62.100 0.015 0.000 1.134 191 T CB -0.086 68.788 68.868 0.009 0.000 0.884 191 T HN 0.699 nan 8.240 nan 0.000 0.479 192 G N 0.363 109.162 108.800 -0.003 0.000 3.310 192 G HA2 0.439 4.399 3.960 0.000 0.000 0.174 192 G HA3 0.439 4.399 3.960 0.000 0.000 0.174 192 G C -0.996 173.866 174.900 -0.062 0.000 1.097 192 G CA -0.387 44.677 45.100 -0.060 0.000 0.795 192 G HN 0.154 nan 8.290 nan 0.000 0.670 193 T N 1.920 116.359 114.554 -0.192 0.000 2.749 193 T HA 0.321 4.671 4.350 0.000 0.000 0.287 193 T C -0.002 174.745 174.700 0.078 0.000 0.970 193 T CA -0.454 61.504 62.100 -0.236 0.000 0.980 193 T CB 0.855 69.249 68.868 -0.790 0.000 0.924 193 T HN 0.399 nan 8.240 nan 0.000 0.456 194 N N 3.481 122.335 118.700 0.256 0.000 2.431 194 N HA -0.003 4.737 4.740 0.000 0.000 0.265 194 N C 1.000 176.754 175.510 0.408 0.000 1.184 194 N CA -0.358 52.874 53.050 0.303 0.000 0.943 194 N CB 0.656 39.291 38.487 0.246 0.000 1.080 194 N HN 0.432 nan 8.380 nan 0.000 0.477 195 L N 6.891 128.362 121.223 0.414 0.000 1.989 195 L HA -0.124 4.216 4.340 0.000 0.000 0.211 195 L C 1.922 178.854 176.870 0.102 0.000 1.071 195 L CA 1.759 56.739 54.840 0.234 0.000 0.749 195 L CB -1.115 40.988 42.059 0.072 0.000 0.890 195 L HN 0.653 nan 8.230 nan 0.000 0.431 196 F N -0.411 119.536 119.950 -0.005 0.000 2.043 196 F HA -0.301 4.226 4.527 -0.000 0.000 0.297 196 F C 2.105 177.854 175.800 -0.085 0.000 1.118 196 F CA 2.008 59.961 58.000 -0.078 0.000 1.202 196 F CB -0.786 38.142 39.000 -0.120 0.000 0.965 196 F HN 0.118 nan 8.300 nan 0.000 0.482 197 L N 0.128 121.087 121.223 -0.441 0.000 2.012 197 L HA -0.204 4.136 4.340 0.000 0.000 0.210 197 L C 2.545 179.304 176.870 -0.184 0.000 1.073 197 L CA 1.565 56.093 54.840 -0.521 0.000 0.748 197 L CB -1.316 40.625 42.059 -0.196 0.000 0.891 197 L HN 0.131 nan 8.230 nan 0.000 0.431 198 V N -0.598 119.368 119.914 0.088 0.000 2.295 198 V HA -0.284 3.836 4.120 0.000 0.000 0.246 198 V C 2.684 178.897 176.094 0.199 0.000 1.049 198 V CA 1.548 63.978 62.300 0.217 0.000 1.024 198 V CB -1.206 30.857 31.823 0.400 0.000 0.648 198 V HN 0.514 nan 8.190 nan 0.000 0.447 199 A N 0.158 123.074 122.820 0.161 0.000 1.883 199 A HA -0.163 4.157 4.320 0.000 0.000 0.217 199 A C 2.452 180.076 177.584 0.067 0.000 1.186 199 A CA 2.235 54.384 52.037 0.187 0.000 0.624 199 A CB -0.902 18.098 19.000 0.000 0.000 0.822 199 A HN 0.589 nan 8.150 nan 0.000 0.444 200 A N -1.064 121.682 122.820 -0.123 0.000 1.940 200 A HA -0.229 4.091 4.320 0.000 0.000 0.219 200 A C 2.014 179.715 177.584 0.193 0.000 1.176 200 A CA 2.250 54.239 52.037 -0.081 0.000 0.631 200 A CB -0.881 17.839 19.000 -0.467 0.000 0.814 200 A HN 0.809 nan 8.150 nan 0.000 0.446 201 H N -0.520 118.580 119.070 0.049 0.000 2.299 201 H HA -0.074 4.482 4.556 0.000 0.000 0.302 201 H C 2.067 177.396 175.328 0.003 0.000 1.078 201 H CA 1.783 57.878 56.048 0.079 0.000 1.323 201 H CB 0.093 29.902 29.762 0.077 0.000 1.381 201 H HN 0.371 nan 8.280 nan 0.000 0.498 202 E N 0.570 120.865 120.200 0.159 0.000 2.051 202 E HA -0.153 4.197 4.350 0.000 0.000 0.192 202 E C 2.526 179.142 176.600 0.026 0.000 0.991 202 E CA 1.136 57.580 56.400 0.072 0.000 0.799 202 E CB -0.348 29.321 29.700 -0.052 0.000 0.748 202 E HN 0.604 nan 8.360 nan 0.000 0.449 203 I N 0.950 121.558 120.570 0.063 0.000 2.335 203 I HA -0.198 3.972 4.170 0.000 0.000 0.251 203 I C 2.384 178.439 176.117 -0.102 0.000 1.129 203 I CA 1.177 62.496 61.300 0.031 0.000 1.402 203 I CB -0.487 37.559 38.000 0.077 0.000 1.069 203 I HN 0.121 nan 8.210 nan 0.000 0.424 204 G N -0.079 108.655 108.800 -0.111 0.000 2.442 204 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 204 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 204 G C 1.517 176.179 174.900 -0.395 0.000 1.141 204 G CA 0.762 45.600 45.100 -0.437 0.000 0.763 204 G HN 0.359 nan 8.290 nan 0.000 0.554 205 H N 0.600 119.522 119.070 -0.247 0.000 2.395 205 H HA 0.073 4.629 4.556 -0.000 0.000 0.299 205 H C 2.949 178.162 175.328 -0.193 0.000 1.070 205 H CA 1.171 57.053 56.048 -0.276 0.000 1.356 205 H CB -0.302 29.308 29.762 -0.253 0.000 1.401 205 H HN 0.272 nan 8.280 nan 0.000 0.524 206 S N 0.372 116.096 115.700 0.040 0.000 2.442 206 S HA -0.041 4.429 4.470 0.000 0.000 0.236 206 S C 2.122 176.866 174.600 0.239 0.000 1.007 206 S CA 0.539 58.822 58.200 0.137 0.000 0.965 206 S CB -0.045 63.257 63.200 0.170 0.000 0.773 206 S HN 0.295 nan 8.310 nan 0.000 0.504 207 L N -0.114 121.159 121.223 0.084 0.000 2.567 207 L HA 0.261 4.601 4.340 0.000 0.000 0.225 207 L C 1.686 178.620 176.870 0.107 0.000 1.119 207 L CA 0.472 55.412 54.840 0.167 0.000 0.871 207 L CB -0.012 41.999 42.059 -0.079 0.000 1.036 207 L HN 0.491 nan 8.230 nan 0.000 0.459 208 G N 0.084 108.835 108.800 -0.080 0.000 2.184 208 G HA2 -0.199 3.761 3.960 0.000 0.000 0.206 208 G HA3 -0.199 3.761 3.960 0.000 0.000 0.206 208 G C 0.113 174.873 174.900 -0.233 0.000 0.995 208 G CA -0.575 44.422 45.100 -0.171 0.000 0.651 208 G HN 0.117 nan 8.290 nan 0.000 0.511 209 L N 0.881 121.972 121.223 -0.221 0.000 2.380 209 L HA 0.627 4.967 4.340 0.000 0.000 0.273 209 L C 0.826 177.569 176.870 -0.212 0.000 1.138 209 L CA -0.632 54.108 54.840 -0.166 0.000 0.832 209 L CB 0.424 42.362 42.059 -0.203 0.000 1.124 209 L HN 0.060 nan 8.230 nan 0.000 0.454 210 F N 0.213 120.143 119.950 -0.034 0.000 2.377 210 F HA 0.337 4.864 4.527 0.000 0.000 0.335 210 F C 0.805 176.589 175.800 -0.025 0.000 1.099 210 F CA -0.457 57.511 58.000 -0.054 0.000 1.072 210 F CB 0.458 39.428 39.000 -0.051 0.000 1.417 210 F HN 0.365 nan 8.300 nan 0.000 0.495 211 H N -0.959 118.315 119.070 0.341 0.000 2.690 211 H HA 0.307 4.863 4.556 0.000 0.000 0.365 211 H C -0.220 175.218 175.328 0.184 0.000 1.142 211 H CA -0.155 56.029 56.048 0.225 0.000 1.417 211 H CB 1.085 30.959 29.762 0.187 0.000 1.446 211 H HN 0.399 nan 8.280 nan 0.000 0.599 212 S N 0.466 116.374 115.700 0.347 0.000 2.681 212 S HA 0.542 5.012 4.470 0.000 0.000 0.299 212 S C 0.758 175.519 174.600 0.267 0.000 1.113 212 S CA -0.161 58.197 58.200 0.263 0.000 1.013 212 S CB 1.376 64.728 63.200 0.254 0.000 1.076 212 S HN 0.738 nan 8.310 nan 0.000 0.534 213 A N 2.271 125.223 122.820 0.220 0.000 2.115 213 A HA 0.282 4.602 4.320 0.000 0.000 0.211 213 A C 0.877 178.607 177.584 0.243 0.000 1.169 213 A CA -0.062 52.109 52.037 0.224 0.000 0.787 213 A CB -0.489 18.593 19.000 0.136 0.000 0.858 213 A HN 0.752 nan 8.150 nan 0.000 0.474 214 N N 1.635 120.442 118.700 0.179 0.000 2.452 214 N HA -0.015 4.725 4.740 0.000 0.000 0.266 214 N C 1.329 176.811 175.510 -0.046 0.000 1.209 214 N CA 1.037 54.129 53.050 0.070 0.000 0.929 214 N CB 0.973 39.497 38.487 0.061 0.000 1.063 214 N HN 0.364 nan 8.380 nan 0.000 0.472 215 T N 0.871 115.259 114.554 -0.277 0.000 2.929 215 T HA -0.105 4.245 4.350 0.000 0.000 0.271 215 T C 0.800 175.179 174.700 -0.535 0.000 1.085 215 T CA 1.220 62.855 62.100 -0.775 0.000 1.125 215 T CB -0.083 68.449 68.868 -0.560 0.000 0.874 215 T HN 0.644 nan 8.240 nan 0.000 0.494 216 E N 0.888 120.957 120.200 -0.219 0.000 2.474 216 E HA 0.472 4.822 4.350 0.000 0.000 0.195 216 E C 0.650 177.260 176.600 0.017 0.000 1.039 216 E CA -0.273 56.076 56.400 -0.086 0.000 0.881 216 E CB 0.394 30.054 29.700 -0.066 0.000 0.970 216 E HN 0.661 nan 8.360 nan 0.000 0.486 217 A N 1.128 123.987 122.820 0.064 0.000 2.316 217 A HA 0.202 4.522 4.320 0.000 0.000 0.284 217 A C 0.968 178.703 177.584 0.253 0.000 1.115 217 A CA -0.436 51.688 52.037 0.145 0.000 0.812 217 A CB 0.610 19.717 19.000 0.178 0.000 1.064 217 A HN 0.295 nan 8.150 nan 0.000 0.489 218 L N 1.097 122.465 121.223 0.242 0.000 2.079 218 L HA -0.120 4.220 4.340 0.000 0.000 0.210 218 L C 1.215 178.357 176.870 0.454 0.000 1.081 218 L CA 1.250 56.297 54.840 0.344 0.000 0.752 218 L CB -0.080 42.155 42.059 0.294 0.000 0.896 218 L HN 0.680 nan 8.230 nan 0.000 0.433 219 M N -0.818 118.996 119.600 0.356 0.000 2.639 219 M HA 0.012 4.492 4.480 0.000 0.000 0.220 219 M C -0.091 176.525 176.300 0.526 0.000 1.155 219 M CA -0.156 55.343 55.300 0.332 0.000 1.003 219 M CB -1.558 31.144 32.600 0.170 0.000 1.725 219 M HN 0.047 nan 8.290 nan 0.000 0.489 220 Y N 3.889 124.395 120.300 0.344 0.000 2.497 220 Y HA 0.131 4.681 4.550 0.000 0.000 0.334 220 Y C -1.282 174.713 175.900 0.159 0.000 1.199 220 Y CA -1.407 56.819 58.100 0.211 0.000 1.425 220 Y CB 0.657 39.212 38.460 0.158 0.000 1.291 220 Y HN 0.104 nan 8.280 nan 0.000 0.562 221 P HA 0.010 nan 4.420 nan 0.000 0.245 221 P C -0.750 176.317 177.300 -0.389 0.000 1.212 221 P CA 0.965 63.664 63.100 -0.669 0.000 0.774 221 P CB 0.333 31.463 31.700 -0.951 0.000 0.999 222 L N -0.176 120.869 121.223 -0.297 0.000 2.333 222 L HA 0.389 4.729 4.340 0.000 0.000 0.280 222 L C 0.110 177.137 176.870 0.263 0.000 1.004 222 L CA -1.493 53.356 54.840 0.015 0.000 0.820 222 L CB 1.406 43.501 42.059 0.059 0.000 1.247 222 L HN -0.148 nan 8.230 nan 0.000 0.416 223 Y N 3.533 123.882 120.300 0.081 0.000 2.497 223 Y HA 0.266 4.816 4.550 0.000 0.000 0.334 223 Y C 0.052 176.074 175.900 0.204 0.000 1.199 223 Y CA 0.135 58.287 58.100 0.087 0.000 1.425 223 Y CB 0.317 38.779 38.460 0.003 0.000 1.291 223 Y HN 0.668 nan 8.280 nan 0.000 0.562 224 H N 0.375 118.981 119.070 -0.773 0.000 3.037 224 H HA 0.597 5.153 4.556 0.000 0.000 0.336 224 H C -1.198 173.729 175.328 -0.667 0.000 1.323 224 H CA -1.022 54.715 56.048 -0.520 0.000 1.159 224 H CB 0.422 30.075 29.762 -0.182 0.000 1.882 224 H HN 0.493 nan 8.280 nan 0.000 0.535 225 S N 0.337 115.824 115.700 -0.356 0.000 2.686 225 S HA 0.458 4.928 4.470 0.000 0.000 0.270 225 S C -0.782 173.739 174.600 -0.132 0.000 1.194 225 S CA -0.744 57.300 58.200 -0.261 0.000 0.990 225 S CB 0.902 64.059 63.200 -0.073 0.000 1.029 225 S HN 0.564 nan 8.310 nan 0.000 0.560 226 L N 1.688 122.873 121.223 -0.062 0.000 2.457 226 L HA 0.304 4.644 4.340 0.000 0.000 0.266 226 L C 1.297 178.188 176.870 0.035 0.000 0.979 226 L CA -0.168 54.685 54.840 0.022 0.000 0.857 226 L CB 0.836 42.931 42.059 0.061 0.000 1.213 226 L HN 0.893 nan 8.230 nan 0.000 0.418 227 T N -0.231 114.346 114.554 0.038 0.000 2.792 227 T HA -0.176 4.174 4.350 0.000 0.000 0.268 227 T C 0.585 175.305 174.700 0.033 0.000 1.059 227 T CA 1.715 63.834 62.100 0.032 0.000 1.136 227 T CB -0.218 68.667 68.868 0.028 0.000 0.846 227 T HN 0.560 nan 8.240 nan 0.000 0.489 228 D N 0.063 120.490 120.400 0.044 0.000 2.336 228 D HA 0.223 4.863 4.640 0.000 0.000 0.248 228 D C 1.002 177.342 176.300 0.067 0.000 1.326 228 D CA -0.532 53.494 54.000 0.043 0.000 0.973 228 D CB 1.108 41.929 40.800 0.035 0.000 1.255 228 D HN -0.045 nan 8.370 nan 0.000 0.558 229 L N 2.033 123.292 121.223 0.060 0.000 2.089 229 L HA -0.168 4.172 4.340 0.000 0.000 0.213 229 L C 2.136 179.064 176.870 0.096 0.000 1.079 229 L CA 1.537 56.425 54.840 0.079 0.000 0.758 229 L CB -1.205 40.867 42.059 0.021 0.000 0.891 229 L HN 0.419 nan 8.230 nan 0.000 0.433 230 T N -0.262 114.323 114.554 0.051 0.000 2.803 230 T HA -0.213 4.137 4.350 0.000 0.000 0.269 230 T C 2.078 176.820 174.700 0.071 0.000 1.052 230 T CA 1.863 63.987 62.100 0.040 0.000 1.136 230 T CB -0.307 68.571 68.868 0.017 0.000 0.864 230 T HN 0.556 nan 8.240 nan 0.000 0.467 231 R N 0.410 120.959 120.500 0.083 0.000 2.323 231 R HA 0.300 4.640 4.340 0.000 0.000 0.198 231 R C 0.529 176.889 176.300 0.101 0.000 0.988 231 R CA -0.008 56.134 56.100 0.070 0.000 1.041 231 R CB -1.538 28.792 30.300 0.051 0.000 0.926 231 R HN 0.495 nan 8.270 nan 0.000 0.476 232 F N 1.551 121.517 119.950 0.028 0.000 2.543 232 F HA 0.466 4.993 4.527 0.000 0.000 0.375 232 F C 0.547 176.366 175.800 0.031 0.000 1.075 232 F CA -0.074 57.956 58.000 0.049 0.000 1.225 232 F CB 0.430 39.507 39.000 0.128 0.000 1.099 232 F HN 0.493 nan 8.300 nan 0.000 0.561 233 R N 5.849 125.845 120.500 -0.840 0.000 2.668 233 R HA 0.618 4.958 4.340 0.000 0.000 0.272 233 R C -1.733 174.086 176.300 -0.801 0.000 1.019 233 R CA -0.847 54.861 56.100 -0.654 0.000 0.894 233 R CB 0.651 30.782 30.300 -0.281 0.000 1.228 233 R HN 0.856 nan 8.270 nan 0.000 0.460 234 L N 2.311 123.205 121.223 -0.548 0.000 2.426 234 L HA 0.370 4.710 4.340 0.000 0.000 0.271 234 L C 1.231 177.982 176.870 -0.198 0.000 1.169 234 L CA -0.278 54.344 54.840 -0.364 0.000 0.836 234 L CB 1.552 43.459 42.059 -0.254 0.000 1.112 234 L HN 1.010 nan 8.230 nan 0.000 0.465 235 S N 1.254 116.889 115.700 -0.107 0.000 2.617 235 S HA 0.074 4.544 4.470 0.000 0.000 0.269 235 S C 0.532 175.133 174.600 0.002 0.000 1.292 235 S CA -0.685 57.488 58.200 -0.044 0.000 1.010 235 S CB 1.611 64.809 63.200 -0.004 0.000 0.944 235 S HN 0.611 nan 8.310 nan 0.000 0.536 236 Q N 0.498 120.303 119.800 0.008 0.000 2.297 236 Q HA -0.136 4.204 4.340 0.000 0.000 0.208 236 Q C 1.437 177.470 176.000 0.056 0.000 0.981 236 Q CA 1.813 57.633 55.803 0.028 0.000 0.876 236 Q CB -0.492 28.257 28.738 0.019 0.000 0.921 236 Q HN 0.871 nan 8.270 nan 0.000 0.446 237 D N -0.365 120.074 120.400 0.064 0.000 2.103 237 D HA -0.146 4.494 4.640 0.000 0.000 0.199 237 D C 0.872 177.247 176.300 0.124 0.000 0.978 237 D CA 1.161 55.214 54.000 0.088 0.000 0.829 237 D CB 0.137 40.993 40.800 0.094 0.000 0.981 237 D HN 0.301 nan 8.370 nan 0.000 0.464 238 D N 0.361 120.849 120.400 0.147 0.000 2.144 238 D HA -0.106 4.534 4.640 0.000 0.000 0.199 238 D C 2.348 178.812 176.300 0.274 0.000 0.984 238 D CA 0.507 54.652 54.000 0.242 0.000 0.834 238 D CB -0.017 40.931 40.800 0.248 0.000 0.955 238 D HN 0.386 nan 8.370 nan 0.000 0.465 239 I N 1.339 122.020 120.570 0.184 0.000 2.252 239 I HA -0.234 3.936 4.170 0.000 0.000 0.245 239 I C 1.975 178.183 176.117 0.152 0.000 1.102 239 I CA 0.741 62.148 61.300 0.178 0.000 1.385 239 I CB -0.215 37.848 38.000 0.105 0.000 1.064 239 I HN -0.110 nan 8.210 nan 0.000 0.414 240 N N 1.239 120.007 118.700 0.113 0.000 2.166 240 N HA -0.116 4.624 4.740 0.000 0.000 0.186 240 N C 1.893 177.455 175.510 0.087 0.000 1.019 240 N CA 1.564 54.666 53.050 0.087 0.000 0.856 240 N CB -0.797 37.730 38.487 0.067 0.000 0.993 240 N HN 0.413 nan 8.380 nan 0.000 0.426 241 G N 0.999 109.861 108.800 0.104 0.000 2.433 241 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 241 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 241 G C 1.580 176.521 174.900 0.068 0.000 1.186 241 G CA 0.432 45.583 45.100 0.085 0.000 0.779 241 G HN 0.257 nan 8.290 nan 0.000 0.543 242 I N 0.672 121.311 120.570 0.115 0.000 2.286 242 I HA -0.107 4.063 4.170 0.000 0.000 0.248 242 I C 2.820 179.028 176.117 0.150 0.000 1.115 242 I CA 1.310 62.684 61.300 0.124 0.000 1.392 242 I CB -0.221 37.896 38.000 0.195 0.000 1.065 242 I HN 0.245 nan 8.210 nan 0.000 0.418 243 Q N -0.725 119.159 119.800 0.141 0.000 2.224 243 Q HA -0.128 4.212 4.340 0.000 0.000 0.203 243 Q C 2.263 178.288 176.000 0.042 0.000 0.970 243 Q CA 1.496 57.367 55.803 0.112 0.000 0.865 243 Q CB -0.134 28.667 28.738 0.106 0.000 0.922 243 Q HN 0.427 nan 8.270 nan 0.000 0.445 244 S N 0.615 116.325 115.700 0.016 0.000 2.442 244 S HA -0.049 4.421 4.470 0.000 0.000 0.236 244 S C 1.740 176.279 174.600 -0.102 0.000 1.007 244 S CA 0.810 58.995 58.200 -0.024 0.000 0.965 244 S CB 0.048 63.240 63.200 -0.012 0.000 0.773 244 S HN 0.299 nan 8.310 nan 0.000 0.504 245 L N -1.641 119.469 121.223 -0.188 0.000 2.316 245 L HA 0.161 4.501 4.340 0.000 0.000 0.207 245 L C 1.155 177.584 176.870 -0.734 0.000 1.070 245 L CA 0.890 55.430 54.840 -0.500 0.000 0.820 245 L CB -0.070 41.573 42.059 -0.694 0.000 0.992 245 L HN 0.319 nan 8.230 nan 0.000 0.466 246 Y N -0.367 119.956 120.300 0.039 0.000 2.527 246 Y HA 0.477 5.027 4.550 0.000 0.000 0.247 246 Y C 1.160 177.087 175.900 0.044 0.000 1.138 246 Y CA -0.046 58.081 58.100 0.044 0.000 1.228 246 Y CB 0.414 38.904 38.460 0.050 0.000 1.252 246 Y HN 0.119 nan 8.280 nan 0.000 0.531 247 G N 1.648 110.520 108.800 0.120 0.000 2.781 247 G HA2 -0.162 3.798 3.960 0.000 0.000 0.683 247 G HA3 -0.162 3.798 3.960 0.000 0.000 0.683 247 G C -2.910 172.059 174.900 0.116 0.000 1.390 247 G CA -0.938 44.219 45.100 0.096 0.000 0.850 247 G HN 0.003 nan 8.290 nan 0.000 0.557 248 P HA 0.421 nan 4.420 nan 0.000 0.276 248 P C -2.517 174.829 177.300 0.077 0.000 1.261 248 P CA -1.256 61.895 63.100 0.085 0.000 0.800 248 P CB 0.758 32.497 31.700 0.064 0.000 1.066 249 P HA 0.348 nan 4.420 nan 0.000 0.284 249 P C -2.407 174.920 177.300 0.044 0.000 1.253 249 P CA -1.540 61.595 63.100 0.059 0.000 0.800 249 P CB -0.796 30.939 31.700 0.059 0.000 0.961 250 P HA 0.000 nan 4.420 nan 0.000 0.216 250 P CA 0.000 63.117 63.100 0.028 0.000 0.800 250 P CB 0.000 31.714 31.700 0.023 0.000 0.726