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 3lkj_1_A DATA FIRST_RESID 121 DATA SEQUENCE QIAAHVISEA SSKTTSVLQW AEKGYYTMSN NLVTLENGKQ LTVKRQGLYY DATA SEQUENCE IYAQVTFcXX XXASSQAPFI ASLCLKSPGR FERILLRAAN TXXXXKPcGQ DATA SEQUENCE QSIHLGGVFE LQPGASVFVN VTDPSQVSHG TGFTSFGLLK L 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 121 Q HA 0.000 nan 4.340 nan 0.000 0.214 121 Q C 0.000 176.019 176.000 0.032 0.000 1.003 121 Q CA 0.000 55.812 55.803 0.014 0.000 1.022 121 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 122 I N 3.043 123.640 120.570 0.045 0.000 2.354 122 I HA 0.941 5.101 4.170 -0.016 0.000 0.286 122 I C -0.406 175.781 176.117 0.117 0.000 1.007 122 I CA -0.604 60.746 61.300 0.084 0.000 1.167 122 I CB 1.474 39.545 38.000 0.119 0.000 1.320 122 I HN 0.703 nan 8.210 nan 0.000 0.458 123 A N 5.105 127.985 122.820 0.100 0.000 2.594 123 A HA 0.957 5.267 4.320 -0.016 0.000 0.295 123 A C -1.518 176.113 177.584 0.079 0.000 1.071 123 A CA -0.548 51.556 52.037 0.111 0.000 0.685 123 A CB 1.877 20.949 19.000 0.120 0.000 1.285 123 A HN 0.749 nan 8.150 nan 0.000 0.405 124 A N 0.609 123.468 122.820 0.064 0.000 2.486 124 A HA 0.811 5.121 4.320 -0.016 0.000 0.300 124 A C -1.252 176.377 177.584 0.075 0.000 1.048 124 A CA -0.332 51.717 52.037 0.021 0.000 0.696 124 A CB 1.279 20.204 19.000 -0.125 0.000 1.278 124 A HN 1.681 nan 8.150 nan 0.000 0.405 125 H N 0.277 119.368 119.070 0.035 0.000 2.934 125 H HA 0.591 5.138 4.556 -0.015 0.000 0.340 125 H C -0.989 174.419 175.328 0.133 0.000 1.008 125 H CA -0.272 55.826 56.048 0.084 0.000 1.317 125 H CB 1.598 31.483 29.762 0.206 0.000 1.670 125 H HN 0.867 nan 8.280 nan 0.000 0.516 126 V N 2.627 122.392 119.914 -0.248 0.000 3.046 126 V HA 0.641 4.751 4.120 -0.016 0.000 0.316 126 V C -0.397 175.746 176.094 0.082 0.000 1.104 126 V CA -1.037 61.258 62.300 -0.008 0.000 1.006 126 V CB 1.987 33.810 31.823 -0.001 0.000 1.058 126 V HN 0.597 nan 8.190 nan 0.000 0.440 127 I N 2.051 122.807 120.570 0.309 0.000 2.562 127 I HA 0.586 4.746 4.170 -0.016 0.000 0.301 127 I C 0.712 177.140 176.117 0.519 0.000 1.003 127 I CA 0.217 61.752 61.300 0.391 0.000 1.127 127 I CB 2.276 40.454 38.000 0.297 0.000 1.304 127 I HN 1.021 nan 8.210 nan 0.000 0.446 128 S N 4.363 120.349 115.700 0.477 0.000 2.585 128 S HA 0.475 4.935 4.470 -0.016 0.000 0.273 128 S C -0.314 174.370 174.600 0.140 0.000 1.339 128 S CA -0.492 57.838 58.200 0.217 0.000 1.028 128 S CB 0.993 64.319 63.200 0.210 0.000 0.906 128 S HN 0.656 nan 8.310 nan 0.000 0.528 129 E N -0.087 120.055 120.200 -0.096 0.000 2.343 129 E HA 0.610 4.950 4.350 -0.016 0.000 0.270 129 E C -0.637 175.570 176.600 -0.655 0.000 0.895 129 E CA -1.151 55.097 56.400 -0.254 0.000 0.767 129 E CB 2.095 31.706 29.700 -0.149 0.000 1.248 129 E HN 0.938 nan 8.360 nan 0.000 0.440 130 A N 1.370 123.731 122.820 -0.764 0.000 2.445 130 A HA 0.453 4.763 4.320 -0.016 0.000 0.242 130 A C -0.263 177.117 177.584 -0.341 0.000 1.075 130 A CA 0.238 51.822 52.037 -0.754 0.000 0.777 130 A CB 0.252 18.992 19.000 -0.434 0.000 1.013 130 A HN 0.511 nan 8.150 nan 0.000 0.493 131 S N 0.685 116.259 115.700 -0.210 0.000 2.588 131 S HA 0.641 5.101 4.470 -0.016 0.000 0.275 131 S C -0.157 174.403 174.600 -0.067 0.000 1.130 131 S CA -0.128 57.997 58.200 -0.125 0.000 0.855 131 S CB 1.167 64.293 63.200 -0.124 0.000 1.116 131 S HN 1.264 nan 8.310 nan 0.000 0.472 132 S N 0.359 116.024 115.700 -0.058 0.000 2.568 132 S HA 0.149 4.609 4.470 -0.016 0.000 0.282 132 S C 1.179 175.764 174.600 -0.026 0.000 1.338 132 S CA -0.206 57.971 58.200 -0.038 0.000 1.045 132 S CB 0.149 63.325 63.200 -0.040 0.000 0.873 132 S HN 0.839 nan 8.310 nan 0.000 0.516 133 K N 2.271 122.662 120.400 -0.014 0.000 2.569 133 K HA 0.051 4.361 4.320 -0.016 0.000 0.193 133 K C 1.134 177.724 176.600 -0.017 0.000 1.026 133 K CA 0.688 56.970 56.287 -0.008 0.000 1.093 133 K CB -0.227 32.274 32.500 0.001 0.000 0.849 133 K HN 0.440 nan 8.250 nan 0.000 0.509 134 T N 0.948 115.488 114.554 -0.024 0.000 2.976 134 T HA -0.023 4.318 4.350 -0.016 0.000 0.257 134 T C 0.581 175.262 174.700 -0.033 0.000 1.051 134 T CA 1.088 63.171 62.100 -0.027 0.000 1.141 134 T CB 0.093 68.944 68.868 -0.029 0.000 0.881 134 T HN 0.542 nan 8.240 nan 0.000 0.461 135 T N 0.379 114.910 114.554 -0.039 0.000 2.943 135 T HA 0.448 4.788 4.350 -0.016 0.000 0.284 135 T C 1.227 175.903 174.700 -0.040 0.000 1.015 135 T CA -0.474 61.598 62.100 -0.046 0.000 1.042 135 T CB 1.696 70.528 68.868 -0.060 0.000 1.055 135 T HN 0.092 nan 8.240 nan 0.000 0.500 136 S N -0.265 115.412 115.700 -0.038 0.000 2.517 136 S HA 0.109 4.569 4.470 -0.016 0.000 0.214 136 S C 0.775 175.363 174.600 -0.020 0.000 0.991 136 S CA -0.290 57.889 58.200 -0.036 0.000 0.906 136 S CB -0.248 62.931 63.200 -0.034 0.000 0.789 136 S HN 0.780 nan 8.310 nan 0.000 0.513 137 V N 3.318 123.218 119.914 -0.024 0.000 2.530 137 V HA 0.453 4.563 4.120 -0.016 0.000 0.282 137 V C -0.224 175.849 176.094 -0.035 0.000 1.048 137 V CA -0.879 61.423 62.300 0.002 0.000 0.997 137 V CB 0.472 32.255 31.823 -0.066 0.000 0.987 137 V HN 0.468 nan 8.190 nan 0.000 0.477 138 L N 5.972 127.182 121.223 -0.022 0.000 2.453 138 L HA 0.436 4.766 4.340 -0.016 0.000 0.261 138 L C 0.388 177.019 176.870 -0.399 0.000 1.179 138 L CA -0.302 54.399 54.840 -0.231 0.000 0.813 138 L CB 0.711 42.571 42.059 -0.331 0.000 1.110 138 L HN 0.621 nan 8.230 nan 0.000 0.466 139 Q N 0.780 120.213 119.800 -0.611 0.000 2.266 139 Q HA 0.407 4.737 4.340 -0.016 0.000 0.261 139 Q C -1.532 174.050 176.000 -0.697 0.000 0.985 139 Q CA -0.362 55.160 55.803 -0.469 0.000 0.873 139 Q CB 2.465 31.049 28.738 -0.256 0.000 1.306 139 Q HN 0.465 nan 8.270 nan 0.000 0.447 140 W N -0.030 121.311 121.300 0.069 0.000 3.033 140 W HA 0.717 5.369 4.660 -0.013 0.000 0.336 140 W C -0.728 175.806 176.519 0.024 0.000 1.173 140 W CA -0.785 56.611 57.345 0.086 0.000 1.185 140 W CB 1.802 31.358 29.460 0.161 0.000 1.425 140 W HN 0.643 nan 8.180 nan 0.000 0.536 141 A N 0.586 123.553 122.820 0.245 0.000 2.435 141 A HA 0.604 4.914 4.320 -0.016 0.000 0.304 141 A C -0.832 176.724 177.584 -0.046 0.000 1.064 141 A CA -0.883 51.192 52.037 0.063 0.000 0.727 141 A CB 1.227 20.235 19.000 0.015 0.000 1.284 141 A HN 0.683 nan 8.150 nan 0.000 0.415 142 E N 1.262 121.298 120.200 -0.273 0.000 1.972 142 E HA 0.412 4.752 4.350 -0.016 0.000 0.292 142 E C 0.365 176.434 176.600 -0.885 0.000 1.193 142 E CA 0.081 55.939 56.400 -0.903 0.000 1.228 142 E CB -0.116 28.998 29.700 -0.977 0.000 1.167 142 E HN 0.630 nan 8.360 nan 0.000 0.479 143 K N 0.379 120.581 120.400 -0.331 0.000 2.480 143 K HA 0.731 5.041 4.320 -0.016 0.000 0.258 143 K C 0.467 177.201 176.600 0.222 0.000 0.990 143 K CA -0.285 55.989 56.287 -0.022 0.000 0.857 143 K CB 1.173 33.679 32.500 0.011 0.000 1.384 143 K HN 0.347 nan 8.250 nan 0.000 0.446 144 G N -0.434 108.513 108.800 0.244 0.000 2.561 144 G HA2 -0.261 3.689 3.960 -0.016 0.000 0.289 144 G HA3 -0.261 3.689 3.960 -0.016 0.000 0.289 144 G C -0.094 175.026 174.900 0.367 0.000 1.169 144 G CA 0.935 46.205 45.100 0.283 0.000 0.980 144 G HN 1.699 nan 8.290 nan 0.000 0.550 145 Y N 2.191 122.639 120.300 0.247 0.000 2.960 145 Y HA 0.609 5.149 4.550 -0.017 0.000 0.343 145 Y C 0.470 176.508 175.900 0.230 0.000 1.106 145 Y CA -0.542 57.658 58.100 0.168 0.000 1.221 145 Y CB -0.163 38.352 38.460 0.092 0.000 1.232 145 Y HN 0.677 nan 8.280 nan 0.000 0.577 146 Y N -0.544 119.823 120.300 0.112 0.000 2.650 146 Y HA 0.910 5.451 4.550 -0.014 0.000 0.331 146 Y C -0.828 175.124 175.900 0.087 0.000 1.082 146 Y CA -1.511 56.699 58.100 0.184 0.000 1.171 146 Y CB 1.248 39.789 38.460 0.136 0.000 1.326 146 Y HN 0.074 nan 8.280 nan 0.000 0.513 147 T N 2.775 117.413 114.554 0.140 0.000 2.971 147 T HA 0.526 4.866 4.350 -0.016 0.000 0.304 147 T C -1.532 173.262 174.700 0.156 0.000 1.038 147 T CA -0.428 61.673 62.100 0.002 0.000 1.007 147 T CB 1.202 70.126 68.868 0.093 0.000 1.055 147 T HN 0.688 nan 8.240 nan 0.000 0.451 148 M N 3.192 122.842 119.600 0.082 0.000 2.197 148 M HA 0.282 4.752 4.480 -0.016 0.000 0.226 148 M C 0.953 177.283 176.300 0.049 0.000 0.970 148 M CA -0.409 54.959 55.300 0.113 0.000 1.036 148 M CB 0.939 33.667 32.600 0.214 0.000 2.437 148 M HN 0.570 nan 8.290 nan 0.000 0.432 149 S N 2.405 118.126 115.700 0.036 0.000 2.423 149 S HA 0.079 4.539 4.470 -0.016 0.000 0.231 149 S C 0.502 175.114 174.600 0.020 0.000 1.014 149 S CA 0.991 59.202 58.200 0.018 0.000 0.965 149 S CB -0.619 62.599 63.200 0.030 0.000 0.785 149 S HN 0.799 nan 8.310 nan 0.000 0.495 150 N N -0.017 118.701 118.700 0.031 0.000 3.356 150 N HA 0.047 4.778 4.740 -0.016 0.000 0.246 150 N C -0.344 175.184 175.510 0.030 0.000 1.480 150 N CA -0.242 52.825 53.050 0.027 0.000 0.877 150 N CB 0.007 38.509 38.487 0.024 0.000 1.431 150 N HN 0.087 nan 8.380 nan 0.000 0.500 151 N N 0.356 119.071 118.700 0.025 0.000 2.519 151 N HA -0.109 4.622 4.740 -0.016 0.000 0.186 151 N C 1.104 176.627 175.510 0.022 0.000 1.062 151 N CA 0.852 53.916 53.050 0.022 0.000 0.910 151 N CB -0.252 38.246 38.487 0.018 0.000 0.958 151 N HN 0.539 nan 8.380 nan 0.000 0.445 152 L N 0.592 121.833 121.223 0.030 0.000 2.552 152 L HA 0.110 4.440 4.340 -0.016 0.000 0.227 152 L C 0.232 177.121 176.870 0.032 0.000 1.146 152 L CA 0.026 54.888 54.840 0.037 0.000 0.858 152 L CB 0.009 42.101 42.059 0.054 0.000 0.969 152 L HN -0.001 nan 8.230 nan 0.000 0.451 153 V N -2.748 117.178 119.914 0.021 0.000 2.735 153 V HA 0.759 4.869 4.120 -0.016 0.000 0.310 153 V C -0.114 175.973 176.094 -0.012 0.000 1.061 153 V CA -0.572 61.722 62.300 -0.010 0.000 0.913 153 V CB 1.445 33.261 31.823 -0.011 0.000 1.005 153 V HN 0.152 nan 8.190 nan 0.000 0.428 154 T N 0.550 115.084 114.554 -0.033 0.000 2.841 154 T HA 0.644 4.984 4.350 -0.016 0.000 0.296 154 T C -1.009 173.665 174.700 -0.044 0.000 1.166 154 T CA -0.737 61.350 62.100 -0.023 0.000 1.007 154 T CB 2.065 70.927 68.868 -0.009 0.000 1.253 154 T HN 0.731 nan 8.240 nan 0.000 0.511 155 L N 2.026 123.234 121.223 -0.025 0.000 2.259 155 L HA 0.425 4.755 4.340 -0.016 0.000 0.288 155 L C -0.496 176.380 176.870 0.009 0.000 1.051 155 L CA -0.439 54.395 54.840 -0.011 0.000 0.824 155 L CB 0.691 42.751 42.059 0.002 0.000 1.206 155 L HN 0.748 nan 8.230 nan 0.000 0.429 156 E N 4.934 125.145 120.200 0.018 0.000 2.146 156 E HA 0.177 4.518 4.350 -0.016 0.000 0.282 156 E C -0.107 176.508 176.600 0.025 0.000 0.989 156 E CA -0.336 56.072 56.400 0.014 0.000 0.799 156 E CB 0.958 30.659 29.700 0.002 0.000 1.088 156 E HN 0.504 nan 8.360 nan 0.000 0.397 157 N N 2.284 120.990 118.700 0.011 0.000 2.754 157 N HA -0.204 4.526 4.740 -0.016 0.000 0.248 157 N C 0.835 176.357 175.510 0.020 0.000 1.093 157 N CA 1.071 54.123 53.050 0.002 0.000 0.699 157 N CB -1.711 36.765 38.487 -0.017 0.000 1.016 157 N HN 0.911 nan 8.380 nan 0.000 0.552 158 G N -1.103 107.724 108.800 0.045 0.000 2.200 158 G HA2 -0.425 3.525 3.960 -0.016 0.000 0.268 158 G HA3 -0.425 3.525 3.960 -0.016 0.000 0.268 158 G C 0.930 175.942 174.900 0.187 0.000 0.986 158 G CA 1.427 46.578 45.100 0.084 0.000 0.677 158 G HN 0.599 nan 8.290 nan 0.000 0.532 159 K N -0.914 119.606 120.400 0.199 0.000 2.485 159 K HA 0.137 4.448 4.320 -0.016 0.000 0.200 159 K C 0.953 177.793 176.600 0.400 0.000 1.352 159 K CA 0.622 57.073 56.287 0.273 0.000 0.953 159 K CB 0.370 32.909 32.500 0.065 0.000 1.387 159 K HN 0.591 nan 8.250 nan 0.000 0.512 160 Q N 1.208 121.157 119.800 0.249 0.000 2.375 160 Q HA 0.442 4.772 4.340 -0.016 0.000 0.271 160 Q C -0.913 175.141 176.000 0.090 0.000 1.074 160 Q CA -0.669 55.285 55.803 0.251 0.000 0.808 160 Q CB 2.206 31.057 28.738 0.188 0.000 1.327 160 Q HN 0.019 nan 8.270 nan 0.000 0.441 161 L N 1.930 123.141 121.223 -0.020 0.000 2.264 161 L HA 0.481 4.811 4.340 -0.016 0.000 0.289 161 L C -0.526 176.253 176.870 -0.151 0.000 1.044 161 L CA -0.221 54.489 54.840 -0.218 0.000 0.807 161 L CB 1.691 43.398 42.059 -0.586 0.000 1.192 161 L HN 0.706 nan 8.230 nan 0.000 0.425 162 T N 2.807 117.286 114.554 -0.124 0.000 2.848 162 T HA 0.484 4.824 4.350 -0.016 0.000 0.285 162 T C -0.487 174.144 174.700 -0.114 0.000 0.995 162 T CA -0.493 61.549 62.100 -0.096 0.000 0.970 162 T CB 1.975 70.816 68.868 -0.046 0.000 0.976 162 T HN 0.350 nan 8.240 nan 0.000 0.441 163 V N 1.655 121.484 119.914 -0.142 0.000 2.513 163 V HA 0.612 4.723 4.120 -0.016 0.000 0.299 163 V C 0.600 176.669 176.094 -0.042 0.000 1.035 163 V CA -0.753 61.473 62.300 -0.123 0.000 0.889 163 V CB 1.851 33.489 31.823 -0.308 0.000 0.988 163 V HN 0.793 nan 8.190 nan 0.000 0.440 164 K N 2.009 122.413 120.400 0.007 0.000 2.361 164 K HA 0.289 4.600 4.320 -0.016 0.000 0.196 164 K C 0.629 177.256 176.600 0.045 0.000 1.039 164 K CA 0.346 56.645 56.287 0.020 0.000 1.001 164 K CB 0.309 32.822 32.500 0.022 0.000 0.795 164 K HN 0.620 nan 8.250 nan 0.000 0.495 165 R N 1.551 122.103 120.500 0.087 0.000 2.599 165 R HA 0.124 4.454 4.340 -0.016 0.000 0.295 165 R C -0.585 175.828 176.300 0.187 0.000 0.963 165 R CA -0.501 55.669 56.100 0.117 0.000 0.883 165 R CB 1.845 32.217 30.300 0.119 0.000 1.171 165 R HN 0.122 nan 8.270 nan 0.000 0.450 166 Q N 1.232 121.117 119.800 0.141 0.000 2.312 166 Q HA 0.670 5.001 4.340 -0.016 0.000 0.236 166 Q C 0.016 176.129 176.000 0.188 0.000 0.965 166 Q CA -0.302 55.605 55.803 0.173 0.000 0.894 166 Q CB 1.568 30.367 28.738 0.103 0.000 1.225 166 Q HN 0.728 nan 8.270 nan 0.000 0.478 167 G N 0.355 109.299 108.800 0.241 0.000 2.332 167 G HA2 0.164 4.115 3.960 -0.016 0.000 0.265 167 G HA3 0.164 4.115 3.960 -0.016 0.000 0.265 167 G C -2.098 172.876 174.900 0.123 0.000 1.329 167 G CA -0.646 44.512 45.100 0.097 0.000 0.949 167 G HN 0.662 nan 8.290 nan 0.000 0.476 168 L N 1.099 122.260 121.223 -0.104 0.000 2.262 168 L HA 0.795 5.125 4.340 -0.016 0.000 0.288 168 L C -1.261 175.509 176.870 -0.167 0.000 1.035 168 L CA -1.002 53.823 54.840 -0.025 0.000 0.820 168 L CB 0.137 42.177 42.059 -0.032 0.000 1.204 168 L HN 0.472 nan 8.230 nan 0.000 0.424 169 Y N 3.834 124.204 120.300 0.116 0.000 2.429 169 Y HA 0.348 4.889 4.550 -0.015 0.000 0.342 169 Y C -0.755 175.260 175.900 0.192 0.000 1.004 169 Y CA -0.621 57.562 58.100 0.138 0.000 1.075 169 Y CB 1.422 39.945 38.460 0.104 0.000 1.214 169 Y HN 0.496 nan 8.280 nan 0.000 0.455 170 Y N 4.143 124.578 120.300 0.226 0.000 2.350 170 Y HA 0.591 5.132 4.550 -0.015 0.000 0.340 170 Y C -0.951 175.118 175.900 0.282 0.000 1.006 170 Y CA -0.891 57.337 58.100 0.213 0.000 1.166 170 Y CB 0.224 38.779 38.460 0.158 0.000 1.168 170 Y HN 0.496 nan 8.280 nan 0.000 0.502 171 I N 8.796 129.236 120.570 -0.216 0.000 2.406 171 I HA 0.287 4.447 4.170 -0.016 0.000 0.290 171 I C -1.200 174.727 176.117 -0.317 0.000 0.999 171 I CA -1.025 60.160 61.300 -0.191 0.000 1.124 171 I CB 1.048 39.064 38.000 0.027 0.000 1.289 171 I HN 0.618 nan 8.210 nan 0.000 0.441 172 Y N 4.745 124.900 120.300 -0.241 0.000 2.545 172 Y HA 0.954 5.495 4.550 -0.015 0.000 0.348 172 Y C -0.814 175.148 175.900 0.103 0.000 1.002 172 Y CA -1.258 56.784 58.100 -0.097 0.000 1.039 172 Y CB 1.586 40.027 38.460 -0.031 0.000 1.271 172 Y HN 0.554 nan 8.280 nan 0.000 0.467 173 A N 2.431 125.396 122.820 0.243 0.000 2.549 173 A HA 0.680 4.990 4.320 -0.016 0.000 0.297 173 A C -1.732 176.034 177.584 0.304 0.000 1.061 173 A CA -0.803 51.350 52.037 0.193 0.000 0.690 173 A CB 2.021 21.008 19.000 -0.022 0.000 1.287 173 A HN 0.978 nan 8.150 nan 0.000 0.402 174 Q N 0.404 120.398 119.800 0.324 0.000 2.310 174 Q HA 0.643 4.973 4.340 -0.016 0.000 0.270 174 Q C -1.551 174.653 176.000 0.340 0.000 1.025 174 Q CA -0.707 55.297 55.803 0.336 0.000 0.772 174 Q CB 2.011 30.948 28.738 0.332 0.000 1.253 174 Q HN 1.686 nan 8.270 nan 0.000 0.450 175 V N 2.857 122.966 119.914 0.324 0.000 2.448 175 V HA 0.734 4.844 4.120 -0.016 0.000 0.295 175 V C -1.083 175.192 176.094 0.303 0.000 1.025 175 V CA 0.020 62.509 62.300 0.316 0.000 0.859 175 V CB 1.850 33.862 31.823 0.315 0.000 0.988 175 V HN 0.940 nan 8.190 nan 0.000 0.431 176 T N 8.589 123.254 114.554 0.186 0.000 2.795 176 T HA 0.762 5.102 4.350 -0.016 0.000 0.282 176 T C -0.600 174.050 174.700 -0.083 0.000 0.980 176 T CA 0.004 62.112 62.100 0.014 0.000 1.012 176 T CB 0.870 69.686 68.868 -0.086 0.000 0.936 176 T HN 0.873 nan 8.240 nan 0.000 0.457 177 F N -0.570 119.140 119.950 -0.401 0.000 2.675 177 F HA 0.832 5.350 4.527 -0.015 0.000 0.324 177 F C -0.435 175.111 175.800 -0.422 0.000 1.106 177 F CA -1.676 56.001 58.000 -0.538 0.000 0.970 177 F CB 0.112 38.417 39.000 -1.158 0.000 1.385 177 F HN 0.416 nan 8.300 nan 0.000 0.489 184 S N -0.354 115.354 115.700 0.014 0.000 2.481 184 S HA 0.268 4.728 4.470 -0.016 0.000 0.231 184 S C 0.916 175.522 174.600 0.009 0.000 0.996 184 S CA 1.615 59.821 58.200 0.009 0.000 0.942 184 S CB -0.646 62.557 63.200 0.005 0.000 0.768 184 S HN 2.330 nan 8.310 nan 0.000 0.520 185 S N -0.019 115.688 115.700 0.012 0.000 2.998 185 S HA 0.488 4.948 4.470 -0.016 0.000 0.321 185 S C -0.774 173.838 174.600 0.020 0.000 1.171 185 S CA -0.955 57.253 58.200 0.013 0.000 0.882 185 S CB 0.844 64.049 63.200 0.008 0.000 1.301 185 S HN 0.197 nan 8.310 nan 0.000 0.629 186 Q N 0.467 120.279 119.800 0.021 0.000 2.211 186 Q HA 0.494 4.825 4.340 -0.016 0.000 0.301 186 Q C -0.109 175.909 176.000 0.030 0.000 0.884 186 Q CA -0.440 55.381 55.803 0.030 0.000 1.115 186 Q CB 0.940 29.695 28.738 0.028 0.000 1.217 186 Q HN 0.797 nan 8.270 nan 0.000 0.451 187 A N 2.790 125.624 122.820 0.023 0.000 2.565 187 A HA 0.221 4.531 4.320 -0.016 0.000 0.237 187 A C -1.746 175.855 177.584 0.028 0.000 1.053 187 A CA -0.784 51.261 52.037 0.014 0.000 0.755 187 A CB -0.293 18.706 19.000 -0.001 0.000 0.980 187 A HN 0.173 nan 8.150 nan 0.000 0.506 188 P HA 0.121 nan 4.420 nan 0.000 0.270 188 P C -0.470 176.845 177.300 0.024 0.000 1.223 188 P CA -0.076 63.048 63.100 0.040 0.000 0.785 188 P CB 0.276 31.986 31.700 0.017 0.000 0.923 189 F N 2.416 122.286 119.950 -0.134 0.000 2.427 189 F HA 0.413 4.930 4.527 -0.017 0.000 0.352 189 F C -0.060 175.548 175.800 -0.320 0.000 1.100 189 F CA -0.454 57.358 58.000 -0.313 0.000 1.191 189 F CB 0.329 38.928 39.000 -0.668 0.000 1.128 189 F HN 0.173 nan 8.300 nan 0.000 0.533 190 I N 6.020 126.110 120.570 -0.799 0.000 2.533 190 I HA 0.719 4.879 4.170 -0.016 0.000 0.290 190 I C -1.479 174.250 176.117 -0.647 0.000 1.056 190 I CA -0.505 60.487 61.300 -0.514 0.000 1.057 190 I CB 1.531 39.356 38.000 -0.293 0.000 1.240 190 I HN 0.682 nan 8.210 nan 0.000 0.423 191 A N 4.917 127.521 122.820 -0.360 0.000 2.331 191 A HA 0.881 5.191 4.320 -0.016 0.000 0.320 191 A C -0.808 176.689 177.584 -0.146 0.000 1.138 191 A CA -0.456 51.444 52.037 -0.229 0.000 0.790 191 A CB 1.035 20.004 19.000 -0.052 0.000 1.206 191 A HN 0.660 nan 8.150 nan 0.000 0.470 192 S N 1.705 117.321 115.700 -0.140 0.000 2.532 192 S HA 0.488 4.949 4.470 -0.016 0.000 0.299 192 S C -0.712 173.783 174.600 -0.175 0.000 1.105 192 S CA -0.484 57.633 58.200 -0.138 0.000 1.018 192 S CB 1.277 64.395 63.200 -0.137 0.000 1.021 192 S HN 0.692 nan 8.310 nan 0.000 0.483 193 L N 3.583 124.692 121.223 -0.190 0.000 2.278 193 L HA 0.463 4.793 4.340 -0.016 0.000 0.287 193 L C -0.952 175.674 176.870 -0.405 0.000 1.072 193 L CA -0.208 54.469 54.840 -0.272 0.000 0.819 193 L CB 0.005 41.949 42.059 -0.192 0.000 1.176 193 L HN 0.726 nan 8.230 nan 0.000 0.435 194 C N 4.988 123.887 119.300 -0.668 0.000 2.435 194 C HA 0.572 5.023 4.460 -0.016 0.000 0.333 194 C C -0.065 174.441 174.990 -0.807 0.000 1.202 194 C CA -0.914 57.571 59.018 -0.890 0.000 1.830 194 C CB 1.537 28.360 27.740 -1.529 0.000 2.326 194 C HN 0.663 nan 8.230 nan 0.000 0.507 195 L N 3.032 123.960 121.223 -0.492 0.000 2.333 195 L HA 0.707 5.038 4.340 -0.016 0.000 0.280 195 L C -0.490 176.333 176.870 -0.079 0.000 1.004 195 L CA -0.176 54.502 54.840 -0.269 0.000 0.820 195 L CB 0.894 42.804 42.059 -0.247 0.000 1.247 195 L HN 0.670 nan 8.230 nan 0.000 0.416 196 K N 2.988 123.416 120.400 0.047 0.000 2.323 196 K HA 0.750 5.060 4.320 -0.016 0.000 0.259 196 K C -1.382 175.242 176.600 0.040 0.000 0.947 196 K CA -0.226 56.129 56.287 0.113 0.000 0.819 196 K CB 1.689 34.324 32.500 0.225 0.000 1.109 196 K HN 0.558 nan 8.250 nan 0.000 0.429 197 S N 4.760 120.472 115.700 0.019 0.000 2.557 197 S HA 0.582 5.042 4.470 -0.016 0.000 0.291 197 S C -2.740 171.855 174.600 -0.008 0.000 1.116 197 S CA -1.681 56.519 58.200 0.001 0.000 0.992 197 S CB 0.989 64.189 63.200 0.001 0.000 1.028 197 S HN 0.514 nan 8.310 nan 0.000 0.484 198 P HA 0.134 nan 4.420 nan 0.000 0.257 198 P C 0.759 178.042 177.300 -0.028 0.000 1.162 198 P CA 1.486 64.573 63.100 -0.023 0.000 0.762 198 P CB 0.054 31.745 31.700 -0.015 0.000 0.753 199 G N 2.200 110.969 108.800 -0.052 0.000 2.179 199 G HA2 -0.250 3.700 3.960 -0.016 0.000 0.257 199 G HA3 -0.250 3.700 3.960 -0.016 0.000 0.257 199 G C 0.122 174.987 174.900 -0.058 0.000 1.010 199 G CA -0.268 44.794 45.100 -0.062 0.000 0.736 199 G HN 0.544 nan 8.290 nan 0.000 0.513 200 R N -1.391 119.073 120.500 -0.060 0.000 2.854 200 R HA 0.665 4.995 4.340 -0.016 0.000 0.271 200 R C -0.360 175.917 176.300 -0.039 0.000 0.994 200 R CA -0.967 55.132 56.100 -0.002 0.000 0.945 200 R CB 0.920 31.241 30.300 0.036 0.000 1.194 200 R HN 0.058 nan 8.270 nan 0.000 0.476 201 F N 1.269 121.226 119.950 0.011 0.000 2.380 201 F HA 0.119 4.634 4.527 -0.019 0.000 0.325 201 F C 1.201 177.013 175.800 0.020 0.000 1.136 201 F CA -0.154 57.856 58.000 0.016 0.000 1.171 201 F CB 0.725 39.731 39.000 0.011 0.000 1.230 201 F HN 0.400 nan 8.300 nan 0.000 0.554 202 E N 1.652 122.006 120.200 0.257 0.000 2.418 202 E HA 0.368 4.709 4.350 -0.016 0.000 0.261 202 E C -0.698 175.968 176.600 0.109 0.000 1.070 202 E CA -0.320 56.184 56.400 0.174 0.000 0.931 202 E CB 0.755 30.604 29.700 0.249 0.000 0.954 202 E HN 0.505 nan 8.360 nan 0.000 0.439 203 R N 1.106 121.612 120.500 0.009 0.000 2.774 203 R HA 0.463 4.793 4.340 -0.016 0.000 0.272 203 R C -0.866 175.356 176.300 -0.131 0.000 1.000 203 R CA -0.786 55.290 56.100 -0.039 0.000 0.906 203 R CB 1.635 31.922 30.300 -0.022 0.000 1.227 203 R HN 0.522 nan 8.270 nan 0.000 0.468 204 I N 3.532 124.032 120.570 -0.117 0.000 2.365 204 I HA 0.111 4.271 4.170 -0.016 0.000 0.291 204 I C 0.851 176.876 176.117 -0.154 0.000 1.004 204 I CA -0.086 61.121 61.300 -0.156 0.000 1.311 204 I CB 1.188 39.124 38.000 -0.107 0.000 1.401 204 I HN 0.549 nan 8.210 nan 0.000 0.491 205 L N 5.795 126.885 121.223 -0.221 0.000 2.286 205 L HA 0.247 4.577 4.340 -0.016 0.000 0.203 205 L C -0.213 176.641 176.870 -0.027 0.000 1.068 205 L CA 0.649 55.366 54.840 -0.205 0.000 0.811 205 L CB 0.233 41.916 42.059 -0.626 0.000 0.989 205 L HN 0.397 nan 8.230 nan 0.000 0.467 206 L N -0.324 120.867 121.223 -0.054 0.000 2.445 206 L HA 0.471 4.802 4.340 -0.016 0.000 0.262 206 L C -0.801 176.045 176.870 -0.039 0.000 0.974 206 L CA -0.274 54.572 54.840 0.009 0.000 0.822 206 L CB 2.101 44.202 42.059 0.069 0.000 1.339 206 L HN 0.058 nan 8.230 nan 0.000 0.409 207 R N 1.089 121.573 120.500 -0.027 0.000 2.621 207 R HA 0.891 5.222 4.340 -0.016 0.000 0.292 207 R C -0.851 175.428 176.300 -0.034 0.000 0.969 207 R CA -0.656 55.415 56.100 -0.049 0.000 0.887 207 R CB 2.410 32.676 30.300 -0.056 0.000 1.180 207 R HN 0.739 nan 8.270 nan 0.000 0.450 208 A N 1.553 124.347 122.820 -0.043 0.000 2.355 208 A HA 0.849 5.159 4.320 -0.016 0.000 0.317 208 A C -1.141 176.420 177.584 -0.038 0.000 1.094 208 A CA -0.617 51.404 52.037 -0.027 0.000 0.764 208 A CB 1.674 20.667 19.000 -0.011 0.000 1.230 208 A HN 0.721 nan 8.150 nan 0.000 0.448 209 A N 2.580 125.391 122.820 -0.014 0.000 2.374 209 A HA 0.729 5.039 4.320 -0.016 0.000 0.305 209 A C -0.820 176.793 177.584 0.047 0.000 1.053 209 A CA -0.638 51.389 52.037 -0.017 0.000 0.726 209 A CB 1.111 20.091 19.000 -0.034 0.000 1.229 209 A HN 0.794 nan 8.150 nan 0.000 0.431 210 N N 1.398 120.154 118.700 0.093 0.000 2.314 210 N HA 0.429 5.159 4.740 -0.016 0.000 0.294 210 N C -0.188 175.422 175.510 0.167 0.000 1.029 210 N CA -0.163 52.996 53.050 0.181 0.000 0.845 210 N CB 1.823 40.544 38.487 0.390 0.000 1.321 210 N HN 0.636 nan 8.380 nan 0.000 0.481 217 P HA 0.578 nan 4.420 nan 0.000 0.284 217 P C -0.527 176.746 177.300 -0.045 0.000 1.258 217 P CA -0.619 62.460 63.100 -0.035 0.000 0.824 217 P CB 0.782 32.467 31.700 -0.025 0.000 1.038 218 c N -0.765 117.796 118.600 -0.065 0.000 2.399 218 c HA 0.832 5.392 4.570 -0.016 0.000 0.348 218 c C 0.872 174.895 174.090 -0.112 0.000 1.183 218 c CA -0.330 55.951 56.329 -0.080 0.000 2.023 218 c CB 0.982 43.437 42.510 -0.091 0.000 2.361 218 c HN 0.765 nan 8.230 nan 0.000 0.521 219 G N 2.753 111.476 108.800 -0.128 0.000 3.343 219 G HA2 0.266 4.216 3.960 -0.016 0.000 0.264 219 G HA3 0.266 4.216 3.960 -0.016 0.000 0.264 219 G C 0.170 174.902 174.900 -0.281 0.000 0.884 219 G CA -0.103 44.900 45.100 -0.162 0.000 1.916 219 G HN 0.903 nan 8.290 nan 0.000 0.618 220 Q N 0.815 120.442 119.800 -0.287 0.000 2.264 220 Q HA 0.039 4.370 4.340 -0.016 0.000 0.296 220 Q C -0.142 175.592 176.000 -0.444 0.000 1.103 220 Q CA 0.822 56.382 55.803 -0.405 0.000 0.967 220 Q CB 0.508 29.022 28.738 -0.373 0.000 1.090 220 Q HN 0.442 nan 8.270 nan 0.000 0.379 221 Q N 1.149 120.523 119.800 -0.710 0.000 2.359 221 Q HA 0.403 4.734 4.340 -0.016 0.000 0.274 221 Q C -1.279 174.390 176.000 -0.552 0.000 1.074 221 Q CA -0.416 55.003 55.803 -0.641 0.000 0.810 221 Q CB 2.620 30.905 28.738 -0.755 0.000 1.342 221 Q HN 0.509 nan 8.270 nan 0.000 0.427 222 S N 2.136 117.745 115.700 -0.150 0.000 2.509 222 S HA 0.617 5.077 4.470 -0.016 0.000 0.297 222 S C -0.301 174.422 174.600 0.205 0.000 1.118 222 S CA -0.607 57.642 58.200 0.082 0.000 1.074 222 S CB 1.009 64.309 63.200 0.166 0.000 1.038 222 S HN 0.413 nan 8.310 nan 0.000 0.498 223 I N 3.369 124.135 120.570 0.327 0.000 2.689 223 I HA 0.413 4.573 4.170 -0.016 0.000 0.299 223 I C -0.590 175.703 176.117 0.292 0.000 1.059 223 I CA -0.625 60.854 61.300 0.297 0.000 1.055 223 I CB 2.125 40.352 38.000 0.377 0.000 1.243 223 I HN 0.814 nan 8.210 nan 0.000 0.425 224 H N 5.683 124.864 119.070 0.186 0.000 2.572 224 H HA 0.693 5.239 4.556 -0.016 0.000 0.359 224 H C -1.870 173.546 175.328 0.147 0.000 1.134 224 H CA -0.953 55.200 56.048 0.175 0.000 1.187 224 H CB 2.207 32.073 29.762 0.172 0.000 1.597 224 H HN 0.370 nan 8.280 nan 0.000 0.524 225 L N 1.994 123.356 121.223 0.231 0.000 2.381 225 L HA 0.711 5.042 4.340 -0.016 0.000 0.268 225 L C 0.102 177.099 176.870 0.212 0.000 0.997 225 L CA -0.579 54.355 54.840 0.158 0.000 0.818 225 L CB 2.477 44.587 42.059 0.084 0.000 1.310 225 L HN 1.051 nan 8.230 nan 0.000 0.416 226 G N 0.494 109.413 108.800 0.198 0.000 2.519 226 G HA2 0.651 4.601 3.960 -0.016 0.000 0.292 226 G HA3 0.651 4.601 3.960 -0.016 0.000 0.292 226 G C -1.200 173.784 174.900 0.141 0.000 1.507 226 G CA 0.125 45.306 45.100 0.136 0.000 0.806 226 G HN 0.949 nan 8.290 nan 0.000 0.523 227 G N -1.794 107.025 108.800 0.033 0.000 2.323 227 G HA2 0.606 4.556 3.960 -0.016 0.000 0.291 227 G HA3 0.606 4.556 3.960 -0.016 0.000 0.291 227 G C -1.938 172.842 174.900 -0.199 0.000 1.278 227 G CA 0.207 45.272 45.100 -0.058 0.000 0.860 227 G HN 1.440 nan 8.290 nan 0.000 0.504 228 V N 0.184 119.801 119.914 -0.496 0.000 2.628 228 V HA 0.903 5.013 4.120 -0.016 0.000 0.306 228 V C -1.027 174.673 176.094 -0.656 0.000 1.045 228 V CA -0.378 61.755 62.300 -0.277 0.000 0.905 228 V CB 1.286 33.083 31.823 -0.044 0.000 0.997 228 V HN 0.635 nan 8.190 nan 0.000 0.436 229 F N 1.131 121.152 119.950 0.118 0.000 2.654 229 F HA 0.463 4.981 4.527 -0.014 0.000 0.308 229 F C -0.067 175.812 175.800 0.133 0.000 1.108 229 F CA -0.820 57.236 58.000 0.093 0.000 0.957 229 F CB 1.898 40.934 39.000 0.059 0.000 1.309 229 F HN 0.343 nan 8.300 nan 0.000 0.446 230 E N 2.615 122.996 120.200 0.301 0.000 2.109 230 E HA 0.522 4.862 4.350 -0.016 0.000 0.278 230 E C -1.231 175.495 176.600 0.211 0.000 0.954 230 E CA -0.387 56.148 56.400 0.226 0.000 0.779 230 E CB 1.268 31.055 29.700 0.146 0.000 1.093 230 E HN 0.378 nan 8.360 nan 0.000 0.401 231 L N 4.088 125.456 121.223 0.242 0.000 2.307 231 L HA 0.261 4.591 4.340 -0.016 0.000 0.284 231 L C 0.116 177.057 176.870 0.118 0.000 1.023 231 L CA -1.193 53.722 54.840 0.125 0.000 0.810 231 L CB 1.218 43.265 42.059 -0.020 0.000 1.231 231 L HN 0.426 nan 8.230 nan 0.000 0.423 232 Q N 2.659 122.494 119.800 0.058 0.000 2.312 232 Q HA 0.405 4.736 4.340 -0.016 0.000 0.236 232 Q C -2.580 173.439 176.000 0.031 0.000 0.965 232 Q CA -2.920 52.913 55.803 0.049 0.000 0.894 232 Q CB -0.533 28.226 28.738 0.035 0.000 1.225 232 Q HN 0.226 nan 8.270 nan 0.000 0.478 233 P HA 0.072 nan 4.420 nan 0.000 0.262 233 P C 0.624 177.926 177.300 0.003 0.000 1.182 233 P CA 1.584 64.699 63.100 0.025 0.000 0.761 233 P CB 0.146 31.862 31.700 0.027 0.000 0.795 234 G N 2.133 110.927 108.800 -0.010 0.000 2.184 234 G HA2 -0.231 3.719 3.960 -0.016 0.000 0.264 234 G HA3 -0.231 3.719 3.960 -0.016 0.000 0.264 234 G C 0.512 175.394 174.900 -0.030 0.000 0.975 234 G CA 0.046 45.134 45.100 -0.020 0.000 0.642 234 G HN 0.858 nan 8.290 nan 0.000 0.536 235 A N -0.313 122.481 122.820 -0.043 0.000 2.520 235 A HA 0.622 4.932 4.320 -0.016 0.000 0.235 235 A C 0.730 178.273 177.584 -0.068 0.000 1.065 235 A CA 1.358 53.363 52.037 -0.053 0.000 0.764 235 A CB 0.411 19.367 19.000 -0.074 0.000 1.002 235 A HN 1.147 nan 8.150 nan 0.000 0.502 236 S N -0.559 115.124 115.700 -0.027 0.000 2.526 236 S HA 0.632 5.093 4.470 -0.016 0.000 0.293 236 S C -0.443 174.183 174.600 0.043 0.000 1.092 236 S CA -0.368 57.842 58.200 0.016 0.000 0.980 236 S CB 1.666 64.923 63.200 0.096 0.000 1.048 236 S HN 1.346 nan 8.310 nan 0.000 0.483 237 V N 1.201 121.147 119.914 0.055 0.000 2.769 237 V HA 0.980 5.090 4.120 -0.016 0.000 0.312 237 V C -0.852 175.464 176.094 0.370 0.000 1.061 237 V CA -0.976 61.362 62.300 0.064 0.000 0.931 237 V CB 0.937 32.743 31.823 -0.028 0.000 1.010 237 V HN 0.872 nan 8.190 nan 0.000 0.433 238 F N 1.109 121.145 119.950 0.143 0.000 2.715 238 F HA 0.948 5.469 4.527 -0.009 0.000 0.318 238 F C -1.262 174.467 175.800 -0.119 0.000 1.141 238 F CA -1.410 56.655 58.000 0.108 0.000 0.950 238 F CB 1.702 40.770 39.000 0.114 0.000 1.374 238 F HN 0.364 nan 8.300 nan 0.000 0.477 239 V N 2.287 122.247 119.914 0.076 0.000 2.444 239 V HA 0.404 4.514 4.120 -0.016 0.000 0.294 239 V C -0.865 175.309 176.094 0.134 0.000 1.022 239 V CA -0.613 61.657 62.300 -0.049 0.000 0.850 239 V CB 1.250 32.983 31.823 -0.151 0.000 0.992 239 V HN 0.723 nan 8.190 nan 0.000 0.426 240 N N 2.512 121.246 118.700 0.057 0.000 2.509 240 N HA 0.744 5.474 4.740 -0.016 0.000 0.287 240 N C -0.446 175.010 175.510 -0.090 0.000 1.121 240 N CA -0.209 52.863 53.050 0.036 0.000 0.977 240 N CB 2.065 40.570 38.487 0.031 0.000 1.167 240 N HN 0.637 nan 8.380 nan 0.000 0.476 241 V N -1.629 118.202 119.914 -0.138 0.000 3.167 241 V HA 0.572 4.683 4.120 -0.016 0.000 0.310 241 V C 0.884 176.766 176.094 -0.354 0.000 1.207 241 V CA -0.663 61.436 62.300 -0.336 0.000 1.059 241 V CB 1.276 32.917 31.823 -0.304 0.000 1.079 241 V HN 0.609 nan 8.190 nan 0.000 0.446 242 T N -0.183 114.013 114.554 -0.598 0.000 2.809 242 T HA 0.052 4.392 4.350 -0.016 0.000 0.260 242 T C 0.334 174.931 174.700 -0.172 0.000 1.039 242 T CA 1.945 63.822 62.100 -0.371 0.000 1.141 242 T CB -0.212 68.404 68.868 -0.420 0.000 0.869 242 T HN 0.843 nan 8.240 nan 0.000 0.437 243 D N 0.763 121.119 120.400 -0.074 0.000 2.363 243 D HA 0.297 4.927 4.640 -0.016 0.000 0.258 243 D C -2.225 174.179 176.300 0.174 0.000 1.259 243 D CA -2.219 51.838 54.000 0.095 0.000 0.921 243 D CB 1.568 42.463 40.800 0.158 0.000 1.201 243 D HN -0.065 nan 8.370 nan 0.000 0.524 244 P HA -0.105 nan 4.420 nan 0.000 0.218 244 P C 1.345 178.713 177.300 0.113 0.000 1.146 244 P CA 0.802 63.958 63.100 0.094 0.000 0.813 244 P CB 0.450 32.170 31.700 0.033 0.000 0.778 245 S N -0.588 115.165 115.700 0.088 0.000 2.399 245 S HA -0.158 4.302 4.470 -0.016 0.000 0.231 245 S C 1.745 176.392 174.600 0.079 0.000 1.022 245 S CA 1.068 59.313 58.200 0.075 0.000 0.983 245 S CB -0.621 62.609 63.200 0.050 0.000 0.803 245 S HN 0.292 nan 8.310 nan 0.000 0.480 246 Q N 0.693 120.550 119.800 0.095 0.000 2.425 246 Q HA 0.164 4.494 4.340 -0.016 0.000 0.204 246 Q C 0.764 176.764 176.000 -0.000 0.000 0.933 246 Q CA 0.060 55.896 55.803 0.055 0.000 0.939 246 Q CB -0.358 28.430 28.738 0.084 0.000 1.044 246 Q HN 0.527 nan 8.270 nan 0.000 0.513 247 V N 0.821 120.744 119.914 0.016 0.000 2.614 247 V HA 0.192 4.302 4.120 -0.016 0.000 0.291 247 V C -0.011 175.902 176.094 -0.302 0.000 1.049 247 V CA -0.354 61.875 62.300 -0.118 0.000 1.038 247 V CB 1.306 33.075 31.823 -0.091 0.000 0.980 247 V HN 0.034 nan 8.190 nan 0.000 0.481 248 S N 4.615 120.124 115.700 -0.318 0.000 2.548 248 S HA 0.369 4.829 4.470 -0.016 0.000 0.277 248 S C 0.064 174.462 174.600 -0.337 0.000 1.315 248 S CA -0.115 57.908 58.200 -0.296 0.000 1.050 248 S CB 0.613 63.580 63.200 -0.388 0.000 0.918 248 S HN 0.995 nan 8.310 nan 0.000 0.497 249 H N 0.403 119.516 119.070 0.072 0.000 2.893 249 H HA 0.289 4.836 4.556 -0.016 0.000 0.270 249 H C 1.410 176.841 175.328 0.173 0.000 1.095 249 H CA -0.079 56.034 56.048 0.109 0.000 1.186 249 H CB 0.246 30.033 29.762 0.042 0.000 1.562 249 H HN 0.732 nan 8.280 nan 0.000 0.536 250 G N 1.273 110.254 108.800 0.302 0.000 2.224 250 G HA2 -0.052 3.898 3.960 -0.016 0.000 0.239 250 G HA3 -0.052 3.898 3.960 -0.016 0.000 0.239 250 G C 0.145 175.230 174.900 0.309 0.000 1.240 250 G CA -0.068 45.230 45.100 0.331 0.000 0.896 250 G HN 0.221 nan 8.290 nan 0.000 0.496 251 T N 1.661 116.320 114.554 0.174 0.000 2.588 251 T HA 0.192 4.533 4.350 -0.016 0.000 0.236 251 T C 1.807 176.506 174.700 -0.002 0.000 1.027 251 T CA 1.795 63.955 62.100 0.101 0.000 1.167 251 T CB -0.089 68.816 68.868 0.062 0.000 1.014 251 T HN 1.989 nan 8.240 nan 0.000 0.476 252 G N 2.451 111.294 108.800 0.072 0.000 2.189 252 G HA2 -0.337 3.614 3.960 -0.016 0.000 0.267 252 G HA3 -0.337 3.614 3.960 -0.016 0.000 0.267 252 G C 0.727 175.637 174.900 0.017 0.000 0.975 252 G CA 0.425 45.546 45.100 0.035 0.000 0.644 252 G HN 0.671 nan 8.290 nan 0.000 0.537 253 F N 1.345 121.374 119.950 0.131 0.000 2.367 253 F HA 0.255 4.772 4.527 -0.016 0.000 0.298 253 F C 1.656 177.540 175.800 0.140 0.000 1.094 253 F CA 1.757 59.818 58.000 0.103 0.000 1.409 253 F CB 0.363 39.389 39.000 0.043 0.000 1.064 253 F HN 0.096 nan 8.300 nan 0.000 0.528 254 T N -0.072 114.707 114.554 0.375 0.000 2.879 254 T HA 0.559 4.900 4.350 -0.016 0.000 0.290 254 T C -0.627 174.385 174.700 0.521 0.000 0.993 254 T CA -0.678 61.653 62.100 0.384 0.000 0.975 254 T CB 1.765 70.770 68.868 0.229 0.000 0.981 254 T HN 0.055 nan 8.240 nan 0.000 0.439 255 S N 2.381 118.393 115.700 0.520 0.000 2.625 255 S HA 0.898 5.358 4.470 -0.016 0.000 0.271 255 S C -1.968 172.620 174.600 -0.020 0.000 1.161 255 S CA -0.853 57.537 58.200 0.317 0.000 0.820 255 S CB 2.247 65.606 63.200 0.265 0.000 1.137 255 S HN 0.521 nan 8.310 nan 0.000 0.470 256 F N 0.154 119.707 119.950 -0.662 0.000 2.635 256 F HA 0.806 5.324 4.527 -0.017 0.000 0.314 256 F C -0.229 175.046 175.800 -0.875 0.000 1.119 256 F CA 0.308 57.734 58.000 -0.956 0.000 1.000 256 F CB 1.495 39.413 39.000 -1.804 0.000 1.278 256 F HN 1.279 nan 8.300 nan 0.000 0.446 257 G N 3.731 111.899 108.800 -1.052 0.000 2.559 257 G HA2 0.682 4.632 3.960 -0.016 0.000 0.291 257 G HA3 0.682 4.632 3.960 -0.016 0.000 0.291 257 G C -2.519 171.828 174.900 -0.922 0.000 1.424 257 G CA -0.345 44.150 45.100 -1.009 0.000 0.786 257 G HN 1.115 nan 8.290 nan 0.000 0.485 258 L N -2.202 118.802 121.223 -0.365 0.000 2.630 258 L HA 1.008 5.339 4.340 -0.016 0.000 0.258 258 L C -1.559 175.432 176.870 0.201 0.000 1.072 258 L CA -1.354 53.445 54.840 -0.068 0.000 0.885 258 L CB 1.970 43.954 42.059 -0.125 0.000 1.502 258 L HN 0.964 nan 8.230 nan 0.000 0.406 259 L N 0.913 122.326 121.223 0.317 0.000 2.580 259 L HA 0.521 4.851 4.340 -0.016 0.000 0.266 259 L C -0.700 176.306 176.870 0.226 0.000 0.955 259 L CA -0.377 54.635 54.840 0.286 0.000 0.886 259 L CB 1.631 43.891 42.059 0.333 0.000 1.263 259 L HN 0.848 nan 8.230 nan 0.000 0.406 260 K N 4.231 124.675 120.400 0.074 0.000 2.401 260 K HA 0.485 4.795 4.320 -0.016 0.000 0.278 260 K C -0.729 175.769 176.600 -0.170 0.000 1.018 260 K CA -0.205 55.873 56.287 -0.347 0.000 0.981 260 K CB 0.528 32.772 32.500 -0.426 0.000 0.933 260 K HN 0.726 nan 8.250 nan 0.000 0.477 261 L N 0.000 121.107 121.223 -0.194 0.000 2.949 261 L HA 0.000 4.330 4.340 -0.016 0.000 0.249 261 L CA 0.000 54.783 54.840 -0.094 0.000 0.813 261 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 261 L HN 0.000 nan 8.230 nan 0.000 0.502