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_C DATA FIRST_RESID 121 DATA SEQUENCE QIAAHVISEA SSKTTSVLQW AEKGYYTMSN NLVTLENGKQ LTVKRQGLYY DATA SEQUENCE IYAQVTFCSN XXXXXXXPFI ASLCLKSPGR FERILLRAAN TXXXXXPCGQ 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 0.000 176.009 176.000 0.015 0.000 1.003 121 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 121 Q CB 0.000 28.731 28.738 -0.011 0.000 1.108 122 I N 3.181 123.765 120.570 0.023 0.000 2.328 122 I HA 0.921 5.090 4.170 -0.001 0.000 0.287 122 I C -0.505 175.667 176.117 0.091 0.000 1.012 122 I CA -0.008 61.330 61.300 0.063 0.000 1.195 122 I CB 1.664 39.720 38.000 0.094 0.000 1.350 122 I HN 0.738 nan 8.210 nan 0.000 0.464 123 A N 4.832 127.696 122.820 0.074 0.000 2.566 123 A HA 0.950 5.269 4.320 -0.001 0.000 0.297 123 A C -1.381 176.230 177.584 0.044 0.000 1.059 123 A CA -0.532 51.550 52.037 0.074 0.000 0.691 123 A CB 1.458 20.492 19.000 0.056 0.000 1.282 123 A HN 0.738 nan 8.150 nan 0.000 0.401 124 A N 1.076 123.898 122.820 0.003 0.000 2.386 124 A HA 0.807 5.127 4.320 -0.001 0.000 0.311 124 A C -1.036 176.537 177.584 -0.019 0.000 1.068 124 A CA -0.386 51.631 52.037 -0.033 0.000 0.743 124 A CB 1.043 19.956 19.000 -0.145 0.000 1.258 124 A HN 1.500 nan 8.150 nan 0.000 0.429 125 H N 0.568 119.622 119.070 -0.026 0.000 2.744 125 H HA 0.681 5.237 4.556 -0.001 0.000 0.339 125 H C -1.660 173.684 175.328 0.026 0.000 1.004 125 H CA -0.357 55.695 56.048 0.006 0.000 1.257 125 H CB 1.544 31.407 29.762 0.168 0.000 1.552 125 H HN 0.530 nan 8.280 nan 0.000 0.522 126 V N 6.162 125.832 119.914 -0.406 0.000 2.962 126 V HA 0.447 4.566 4.120 -0.001 0.000 0.313 126 V C -0.604 175.514 176.094 0.039 0.000 1.099 126 V CA -0.691 61.542 62.300 -0.112 0.000 0.971 126 V CB 2.042 33.761 31.823 -0.173 0.000 1.028 126 V HN 0.694 nan 8.190 nan 0.000 0.430 127 I N 2.167 122.947 120.570 0.350 0.000 2.603 127 I HA 0.424 4.594 4.170 -0.001 0.000 0.300 127 I C 0.423 176.923 176.117 0.638 0.000 1.017 127 I CA 0.075 61.680 61.300 0.509 0.000 1.098 127 I CB 2.134 40.366 38.000 0.387 0.000 1.279 127 I HN 0.594 nan 8.210 nan 0.000 0.437 128 S N 3.702 119.734 115.700 0.553 0.000 2.572 128 S HA 0.240 4.709 4.470 -0.001 0.000 0.279 128 S C -0.428 174.262 174.600 0.151 0.000 1.341 128 S CA 0.041 58.326 58.200 0.142 0.000 1.043 128 S CB 0.283 63.553 63.200 0.116 0.000 0.887 128 S HN 0.645 nan 8.310 nan 0.000 0.516 129 E N 1.070 121.248 120.200 -0.036 0.000 2.366 129 E HA 0.554 4.904 4.350 -0.001 0.000 0.278 129 E C -1.081 175.171 176.600 -0.581 0.000 0.923 129 E CA -0.931 55.369 56.400 -0.167 0.000 0.761 129 E CB 1.751 31.406 29.700 -0.076 0.000 1.231 129 E HN 0.795 nan 8.360 nan 0.000 0.443 130 A N 1.546 123.895 122.820 -0.785 0.000 2.546 130 A HA 0.078 4.397 4.320 -0.001 0.000 0.243 130 A C 1.112 178.459 177.584 -0.394 0.000 1.063 130 A CA 0.762 52.299 52.037 -0.834 0.000 0.757 130 A CB 0.113 18.829 19.000 -0.474 0.000 0.991 130 A HN 0.678 nan 8.150 nan 0.000 0.503 131 S N 2.130 117.650 115.700 -0.300 0.000 2.453 131 S HA -0.062 4.408 4.470 -0.001 0.000 0.231 131 S C 1.431 175.957 174.600 -0.123 0.000 1.005 131 S CA 1.298 59.389 58.200 -0.182 0.000 0.949 131 S CB -0.484 62.633 63.200 -0.139 0.000 0.774 131 S HN 2.399 nan 8.310 nan 0.000 0.510 132 S N 0.103 115.736 115.700 -0.112 0.000 1.799 132 S HA -0.244 4.225 4.470 -0.001 0.000 0.230 132 S C 0.663 175.227 174.600 -0.060 0.000 0.932 132 S CA 1.558 59.711 58.200 -0.078 0.000 1.516 132 S CB -1.755 61.404 63.200 -0.069 0.000 1.962 132 S HN 0.650 nan 8.310 nan 0.000 0.542 133 K N 0.361 120.724 120.400 -0.062 0.000 2.863 133 K HA 0.465 4.785 4.320 -0.001 0.000 0.304 133 K C 1.660 178.230 176.600 -0.051 0.000 1.015 133 K CA 0.599 56.854 56.287 -0.053 0.000 1.093 133 K CB -0.866 31.601 32.500 -0.056 0.000 1.345 133 K HN 0.456 nan 8.250 nan 0.000 0.500 134 T N 0.375 114.899 114.554 -0.050 0.000 3.023 134 T HA 0.048 4.397 4.350 -0.001 0.000 0.249 134 T C 0.621 175.291 174.700 -0.050 0.000 1.050 134 T CA 0.315 62.387 62.100 -0.045 0.000 1.088 134 T CB 0.134 68.976 68.868 -0.043 0.000 0.946 134 T HN 0.420 nan 8.240 nan 0.000 0.480 135 T N 2.164 116.683 114.554 -0.059 0.000 2.754 135 T HA 0.164 4.513 4.350 -0.001 0.000 0.286 135 T C 1.393 176.056 174.700 -0.061 0.000 0.997 135 T CA -0.386 61.675 62.100 -0.065 0.000 0.982 135 T CB 0.884 69.703 68.868 -0.081 0.000 1.027 135 T HN 0.095 nan 8.240 nan 0.000 0.529 136 S N -0.158 115.505 115.700 -0.061 0.000 2.515 136 S HA 0.027 4.497 4.470 -0.001 0.000 0.231 136 S C 0.828 175.406 174.600 -0.037 0.000 0.987 136 S CA -0.001 58.163 58.200 -0.060 0.000 0.936 136 S CB -0.132 63.031 63.200 -0.062 0.000 0.766 136 S HN 0.480 nan 8.310 nan 0.000 0.528 137 V N 3.084 122.974 119.914 -0.040 0.000 2.530 137 V HA 0.239 4.359 4.120 -0.001 0.000 0.282 137 V C 0.208 176.273 176.094 -0.048 0.000 1.048 137 V CA -0.418 61.872 62.300 -0.016 0.000 0.997 137 V CB 0.660 32.408 31.823 -0.125 0.000 0.987 137 V HN 0.314 nan 8.190 nan 0.000 0.477 138 L N 4.237 125.437 121.223 -0.038 0.000 2.418 138 L HA 0.453 4.792 4.340 -0.001 0.000 0.265 138 L C 0.236 176.860 176.870 -0.409 0.000 1.143 138 L CA -0.003 54.679 54.840 -0.263 0.000 0.809 138 L CB 0.946 42.751 42.059 -0.423 0.000 1.124 138 L HN 0.679 nan 8.230 nan 0.000 0.456 139 Q N 1.199 120.684 119.800 -0.526 0.000 2.282 139 Q HA 0.392 4.731 4.340 -0.001 0.000 0.260 139 Q C -1.870 173.821 176.000 -0.515 0.000 0.964 139 Q CA -0.568 55.025 55.803 -0.350 0.000 0.880 139 Q CB 1.522 30.147 28.738 -0.189 0.000 1.286 139 Q HN 0.459 nan 8.270 nan 0.000 0.445 140 W N 1.368 122.727 121.300 0.098 0.000 2.882 140 W HA 0.782 5.441 4.660 -0.002 0.000 0.345 140 W C -0.789 175.784 176.519 0.089 0.000 1.125 140 W CA -0.824 56.595 57.345 0.125 0.000 1.167 140 W CB 1.981 31.549 29.460 0.180 0.000 1.431 140 W HN 0.680 nan 8.180 nan 0.000 0.543 141 A N 0.563 123.597 122.820 0.357 0.000 2.475 141 A HA 0.503 4.822 4.320 -0.001 0.000 0.301 141 A C -0.635 177.072 177.584 0.204 0.000 1.059 141 A CA -0.779 51.390 52.037 0.219 0.000 0.710 141 A CB 1.630 20.729 19.000 0.165 0.000 1.288 141 A HN 0.744 nan 8.150 nan 0.000 0.408 142 E N 0.753 121.042 120.200 0.147 0.000 2.705 142 E HA 0.095 4.444 4.350 -0.001 0.000 0.272 142 E C 0.275 176.956 176.600 0.136 0.000 1.528 142 E CA 0.196 56.673 56.400 0.128 0.000 1.750 142 E CB -0.467 29.288 29.700 0.092 0.000 1.439 142 E HN 0.528 nan 8.360 nan 0.000 0.449 143 K N -0.170 120.335 120.400 0.175 0.000 2.437 143 K HA 0.115 4.434 4.320 -0.001 0.000 0.198 143 K C 0.756 177.503 176.600 0.245 0.000 1.024 143 K CA -0.128 56.266 56.287 0.179 0.000 1.148 143 K CB 0.652 33.267 32.500 0.192 0.000 0.860 143 K HN 0.231 nan 8.250 nan 0.000 0.515 144 G N -0.465 108.500 108.800 0.276 0.000 2.699 144 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.246 144 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.246 144 G C -0.059 175.048 174.900 0.346 0.000 1.219 144 G CA -0.236 45.097 45.100 0.389 0.000 0.866 144 G HN 0.340 nan 8.290 nan 0.000 0.572 145 Y N -0.945 119.423 120.300 0.114 0.000 2.466 145 Y HA 0.247 4.796 4.550 -0.001 0.000 0.272 145 Y C -0.070 175.649 175.900 -0.301 0.000 1.169 145 Y CA -0.234 57.819 58.100 -0.077 0.000 1.285 145 Y CB 0.251 38.639 38.460 -0.120 0.000 1.078 145 Y HN 0.315 nan 8.280 nan 0.000 0.523 146 Y N -1.057 119.348 120.300 0.175 0.000 2.536 146 Y HA 0.344 4.893 4.550 -0.002 0.000 0.347 146 Y C 0.169 176.119 175.900 0.083 0.000 1.000 146 Y CA -1.517 56.647 58.100 0.107 0.000 1.051 146 Y CB 1.604 40.124 38.460 0.099 0.000 1.259 146 Y HN -0.340 nan 8.280 nan 0.000 0.468 147 T N 4.557 119.233 114.554 0.204 0.000 2.762 147 T HA 0.265 4.614 4.350 -0.001 0.000 0.303 147 T C 0.095 174.875 174.700 0.133 0.000 0.977 147 T CA -0.721 61.456 62.100 0.128 0.000 0.961 147 T CB -0.271 68.643 68.868 0.077 0.000 0.944 147 T HN 0.477 nan 8.240 nan 0.000 0.481 148 M N 2.646 122.313 119.600 0.111 0.000 2.869 148 M HA 0.203 4.683 4.480 -0.001 0.000 0.299 148 M C 1.676 178.013 176.300 0.062 0.000 1.508 148 M CA -0.412 54.937 55.300 0.081 0.000 1.551 148 M CB -0.338 32.299 32.600 0.061 0.000 1.384 148 M HN 0.544 nan 8.290 nan 0.000 0.491 149 S N 2.488 118.226 115.700 0.063 0.000 2.419 149 S HA -0.187 4.282 4.470 -0.001 0.000 0.235 149 S C 1.238 175.861 174.600 0.038 0.000 1.019 149 S CA 1.594 59.822 58.200 0.048 0.000 0.982 149 S CB -0.483 62.746 63.200 0.048 0.000 0.789 149 S HN 0.848 nan 8.310 nan 0.000 0.490 150 N N 1.535 120.259 118.700 0.040 0.000 2.080 150 N HA -0.085 4.655 4.740 -0.001 0.000 0.189 150 N C 0.806 176.334 175.510 0.030 0.000 1.036 150 N CA 1.141 54.211 53.050 0.034 0.000 0.846 150 N CB -0.310 38.199 38.487 0.038 0.000 1.015 150 N HN 0.520 nan 8.380 nan 0.000 0.423 151 N N -0.827 117.891 118.700 0.029 0.000 2.972 151 N HA -0.150 4.589 4.740 -0.001 0.000 0.225 151 N C 0.606 176.129 175.510 0.023 0.000 0.883 151 N CA 0.350 53.414 53.050 0.023 0.000 1.010 151 N CB -1.438 37.062 38.487 0.021 0.000 1.052 151 N HN 0.124 nan 8.380 nan 0.000 0.598 152 L N -0.480 120.761 121.223 0.031 0.000 2.447 152 L HA -0.037 4.302 4.340 -0.001 0.000 0.225 152 L C 0.163 177.055 176.870 0.036 0.000 1.148 152 L CA 0.730 55.595 54.840 0.041 0.000 0.808 152 L CB -0.245 41.848 42.059 0.057 0.000 0.928 152 L HN 0.034 nan 8.230 nan 0.000 0.448 153 V N -1.811 118.112 119.914 0.016 0.000 2.789 153 V HA 0.546 4.665 4.120 -0.001 0.000 0.311 153 V C -0.163 175.916 176.094 -0.025 0.000 1.073 153 V CA -0.668 61.618 62.300 -0.023 0.000 0.921 153 V CB 1.814 33.612 31.823 -0.041 0.000 1.009 153 V HN 0.158 nan 8.190 nan 0.000 0.426 154 T N 1.062 115.593 114.554 -0.038 0.000 2.909 154 T HA 0.703 5.052 4.350 -0.001 0.000 0.299 154 T C -1.067 173.617 174.700 -0.028 0.000 1.073 154 T CA -0.663 61.425 62.100 -0.020 0.000 0.999 154 T CB 1.856 70.722 68.868 -0.002 0.000 1.098 154 T HN 0.536 nan 8.240 nan 0.000 0.477 155 L N 2.360 123.579 121.223 -0.006 0.000 2.295 155 L HA 0.409 4.748 4.340 -0.001 0.000 0.288 155 L C 0.003 176.899 176.870 0.044 0.000 1.079 155 L CA 0.023 54.876 54.840 0.021 0.000 0.830 155 L CB -0.069 42.020 42.059 0.049 0.000 1.200 155 L HN 0.694 nan 8.230 nan 0.000 0.438 156 E N 5.311 125.540 120.200 0.047 0.000 2.200 156 E HA 0.216 4.565 4.350 -0.001 0.000 0.283 156 E C -0.022 176.614 176.600 0.059 0.000 1.015 156 E CA -0.339 56.087 56.400 0.044 0.000 0.819 156 E CB 0.443 30.163 29.700 0.033 0.000 1.081 156 E HN 0.614 nan 8.360 nan 0.000 0.397 157 N N 2.178 120.905 118.700 0.046 0.000 2.741 157 N HA -0.212 4.527 4.740 -0.001 0.000 0.251 157 N C 0.678 176.223 175.510 0.059 0.000 1.112 157 N CA 1.051 54.124 53.050 0.038 0.000 0.750 157 N CB -1.833 36.664 38.487 0.017 0.000 1.119 157 N HN 0.983 nan 8.380 nan 0.000 0.561 158 G N -1.131 107.726 108.800 0.096 0.000 2.321 158 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.287 158 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.287 158 G C 0.830 175.858 174.900 0.214 0.000 1.018 158 G CA 2.138 47.328 45.100 0.151 0.000 0.855 158 G HN 1.125 nan 8.290 nan 0.000 0.507 159 K N -1.482 119.057 120.400 0.231 0.000 2.550 159 K HA 0.528 4.848 4.320 -0.001 0.000 0.205 159 K C 0.821 177.646 176.600 0.376 0.000 1.429 159 K CA 1.538 57.980 56.287 0.258 0.000 0.997 159 K CB 0.184 32.718 32.500 0.057 0.000 1.328 159 K HN 1.329 nan 8.250 nan 0.000 0.546 160 Q N -0.373 119.596 119.800 0.282 0.000 2.416 160 Q HA 0.697 5.036 4.340 -0.001 0.000 0.281 160 Q C -1.350 174.735 176.000 0.141 0.000 1.067 160 Q CA -0.920 55.052 55.803 0.281 0.000 0.809 160 Q CB 1.847 30.710 28.738 0.208 0.000 1.418 160 Q HN 0.151 nan 8.270 nan 0.000 0.411 161 L N 1.702 122.962 121.223 0.062 0.000 2.272 161 L HA 0.493 4.832 4.340 -0.001 0.000 0.289 161 L C -0.583 176.236 176.870 -0.085 0.000 1.032 161 L CA -0.375 54.392 54.840 -0.122 0.000 0.810 161 L CB 1.879 43.703 42.059 -0.391 0.000 1.205 161 L HN 0.707 nan 8.230 nan 0.000 0.422 162 T N 2.890 117.399 114.554 -0.074 0.000 2.779 162 T HA 0.475 4.825 4.350 -0.001 0.000 0.280 162 T C -0.112 174.532 174.700 -0.093 0.000 0.987 162 T CA -0.518 61.543 62.100 -0.066 0.000 0.966 162 T CB 1.803 70.657 68.868 -0.023 0.000 0.933 162 T HN 0.368 nan 8.240 nan 0.000 0.442 163 V N 1.791 121.630 119.914 -0.126 0.000 2.834 163 V HA 0.607 4.726 4.120 -0.001 0.000 0.313 163 V C 0.566 176.643 176.094 -0.029 0.000 1.060 163 V CA -0.638 61.596 62.300 -0.110 0.000 0.989 163 V CB 1.685 33.349 31.823 -0.266 0.000 1.041 163 V HN 0.801 nan 8.190 nan 0.000 0.459 164 K N 0.354 120.766 120.400 0.020 0.000 2.335 164 K HA 0.331 4.650 4.320 -0.001 0.000 0.195 164 K C 0.526 177.164 176.600 0.062 0.000 1.058 164 K CA -0.061 56.246 56.287 0.034 0.000 0.988 164 K CB 0.320 32.838 32.500 0.031 0.000 0.880 164 K HN 0.505 nan 8.250 nan 0.000 0.513 165 R N 2.019 122.586 120.500 0.111 0.000 2.407 165 R HA 0.136 4.475 4.340 -0.001 0.000 0.303 165 R C -0.116 176.301 176.300 0.195 0.000 0.981 165 R CA -0.418 55.757 56.100 0.126 0.000 0.905 165 R CB 1.268 31.633 30.300 0.109 0.000 1.099 165 R HN 0.114 nan 8.270 nan 0.000 0.459 166 Q N 1.522 121.403 119.800 0.135 0.000 2.304 166 Q HA 0.177 4.516 4.340 -0.001 0.000 0.301 166 Q C -0.464 175.620 176.000 0.139 0.000 1.063 166 Q CA 0.830 56.719 55.803 0.143 0.000 0.947 166 Q CB 0.812 29.597 28.738 0.078 0.000 1.201 166 Q HN 0.865 nan 8.270 nan 0.000 0.389 167 G N 2.418 111.328 108.800 0.183 0.000 2.356 167 G HA2 0.309 4.268 3.960 -0.001 0.000 0.294 167 G HA3 0.309 4.268 3.960 -0.001 0.000 0.294 167 G C -1.956 172.954 174.900 0.015 0.000 1.423 167 G CA -0.940 44.146 45.100 -0.023 0.000 0.806 167 G HN 0.528 nan 8.290 nan 0.000 0.527 168 L N 0.768 121.920 121.223 -0.119 0.000 2.265 168 L HA 0.576 4.916 4.340 -0.001 0.000 0.288 168 L C -0.940 175.835 176.870 -0.158 0.000 1.058 168 L CA -0.379 54.442 54.840 -0.032 0.000 0.809 168 L CB 0.633 42.677 42.059 -0.025 0.000 1.179 168 L HN 0.500 nan 8.230 nan 0.000 0.429 169 Y N 2.511 122.869 120.300 0.095 0.000 2.393 169 Y HA 0.316 4.866 4.550 -0.001 0.000 0.341 169 Y C -0.644 175.357 175.900 0.169 0.000 0.988 169 Y CA -0.605 57.567 58.100 0.119 0.000 1.078 169 Y CB 1.604 40.121 38.460 0.096 0.000 1.203 169 Y HN 0.385 nan 8.280 nan 0.000 0.453 170 Y N 4.858 125.290 120.300 0.220 0.000 2.367 170 Y HA 0.609 5.158 4.550 -0.001 0.000 0.342 170 Y C -0.919 175.158 175.900 0.295 0.000 0.979 170 Y CA -0.897 57.327 58.100 0.207 0.000 1.161 170 Y CB 0.266 38.809 38.460 0.139 0.000 1.155 170 Y HN 0.428 nan 8.280 nan 0.000 0.503 171 I N 8.556 129.003 120.570 -0.205 0.000 2.433 171 I HA 0.366 4.535 4.170 -0.001 0.000 0.292 171 I C -1.220 174.787 176.117 -0.184 0.000 1.001 171 I CA -1.154 60.078 61.300 -0.113 0.000 1.119 171 I CB 1.360 39.383 38.000 0.038 0.000 1.289 171 I HN 0.626 nan 8.210 nan 0.000 0.438 172 Y N 3.983 124.231 120.300 -0.087 0.000 2.588 172 Y HA 0.935 5.485 4.550 -0.001 0.000 0.343 172 Y C -1.010 174.987 175.900 0.162 0.000 1.065 172 Y CA -1.151 56.946 58.100 -0.005 0.000 1.038 172 Y CB 1.569 40.072 38.460 0.071 0.000 1.297 172 Y HN 0.638 nan 8.280 nan 0.000 0.467 173 A N 1.988 125.014 122.820 0.343 0.000 2.587 173 A HA 0.696 5.015 4.320 -0.001 0.000 0.293 173 A C -1.862 175.950 177.584 0.380 0.000 1.087 173 A CA -0.865 51.356 52.037 0.307 0.000 0.692 173 A CB 2.299 21.368 19.000 0.114 0.000 1.291 173 A HN 0.901 nan 8.150 nan 0.000 0.407 174 Q N 0.876 120.903 119.800 0.378 0.000 2.337 174 Q HA 0.658 4.997 4.340 -0.001 0.000 0.270 174 Q C -2.091 174.072 176.000 0.271 0.000 1.043 174 Q CA -0.576 55.414 55.803 0.311 0.000 0.794 174 Q CB 2.162 31.143 28.738 0.405 0.000 1.281 174 Q HN 0.608 nan 8.270 nan 0.000 0.446 175 V N 3.353 123.380 119.914 0.188 0.000 2.376 175 V HA 0.367 4.487 4.120 -0.001 0.000 0.287 175 V C -0.420 175.822 176.094 0.248 0.000 1.015 175 V CA -0.575 61.874 62.300 0.248 0.000 0.834 175 V CB 1.637 33.624 31.823 0.273 0.000 1.001 175 V HN 0.836 nan 8.190 nan 0.000 0.428 176 T N 6.743 121.410 114.554 0.188 0.000 2.799 176 T HA 0.773 5.122 4.350 -0.001 0.000 0.286 176 T C -0.524 174.197 174.700 0.034 0.000 0.973 176 T CA -0.051 62.086 62.100 0.061 0.000 1.035 176 T CB 0.539 69.496 68.868 0.149 0.000 0.932 176 T HN 0.574 nan 8.240 nan 0.000 0.469 177 F N -0.658 119.138 119.950 -0.256 0.000 2.685 177 F HA 0.712 5.239 4.527 -0.000 0.000 0.315 177 F C -0.978 174.646 175.800 -0.293 0.000 1.126 177 F CA -1.770 56.005 58.000 -0.374 0.000 0.950 177 F CB 0.292 38.828 39.000 -0.775 0.000 1.360 177 F HN 0.365 nan 8.300 nan 0.000 0.469 178 C N 1.752 120.991 119.300 -0.102 0.000 2.388 178 C HA 0.697 5.156 4.460 -0.001 0.000 0.362 178 C C 0.775 175.771 174.990 0.009 0.000 1.266 178 C CA -0.092 58.863 59.018 -0.105 0.000 2.028 178 C CB 0.646 28.346 27.740 -0.065 0.000 2.440 178 C HN 0.896 nan 8.230 nan 0.000 0.547 179 S N 1.873 117.556 115.700 -0.029 0.000 2.477 179 S HA 0.477 4.946 4.470 -0.001 0.000 0.261 179 S C 0.062 174.692 174.600 0.051 0.000 1.197 179 S CA -0.038 58.196 58.200 0.056 0.000 1.015 179 S CB 0.102 63.314 63.200 0.020 0.000 1.077 179 S HN 1.132 nan 8.310 nan 0.000 0.505 189 F N 2.630 122.524 119.950 -0.093 0.000 2.404 189 F HA 0.663 5.190 4.527 -0.001 0.000 0.345 189 F C -0.298 175.358 175.800 -0.240 0.000 1.110 189 F CA -0.379 57.478 58.000 -0.239 0.000 1.130 189 F CB 0.738 39.444 39.000 -0.490 0.000 1.129 189 F HN 0.183 nan 8.300 nan 0.000 0.500 190 I N 5.679 125.833 120.570 -0.693 0.000 2.478 190 I HA 0.495 4.664 4.170 -0.001 0.000 0.287 190 I C -0.709 175.136 176.117 -0.454 0.000 1.042 190 I CA -0.796 60.279 61.300 -0.374 0.000 1.067 190 I CB 1.758 39.610 38.000 -0.247 0.000 1.233 190 I HN 0.717 nan 8.210 nan 0.000 0.431 191 A N 4.150 126.867 122.820 -0.172 0.000 2.306 191 A HA 0.847 5.166 4.320 -0.001 0.000 0.330 191 A C -0.473 177.057 177.584 -0.089 0.000 1.146 191 A CA -0.456 51.522 52.037 -0.099 0.000 0.827 191 A CB 1.590 20.622 19.000 0.054 0.000 1.178 191 A HN 0.557 nan 8.150 nan 0.000 0.490 192 S N 0.225 115.862 115.700 -0.105 0.000 2.619 192 S HA 0.511 4.980 4.470 -0.001 0.000 0.280 192 S C -1.425 173.054 174.600 -0.202 0.000 1.150 192 S CA -0.459 57.661 58.200 -0.134 0.000 0.978 192 S CB 0.896 64.014 63.200 -0.136 0.000 1.041 192 S HN 1.042 nan 8.310 nan 0.000 0.485 193 L N 5.851 126.938 121.223 -0.228 0.000 2.264 193 L HA 0.729 5.068 4.340 -0.001 0.000 0.289 193 L C -0.886 175.715 176.870 -0.449 0.000 1.044 193 L CA 0.021 54.657 54.840 -0.340 0.000 0.807 193 L CB 0.197 42.104 42.059 -0.253 0.000 1.192 193 L HN 0.746 nan 8.230 nan 0.000 0.425 194 C N 4.346 123.226 119.300 -0.700 0.000 2.719 194 C HA 0.782 5.241 4.460 -0.001 0.000 0.327 194 C C -0.324 174.253 174.990 -0.688 0.000 1.238 194 C CA -0.976 57.570 59.018 -0.787 0.000 1.727 194 C CB 1.519 28.565 27.740 -1.157 0.000 2.256 194 C HN 0.865 nan 8.230 nan 0.000 0.489 195 L N 2.110 123.092 121.223 -0.402 0.000 2.381 195 L HA 0.771 5.110 4.340 -0.001 0.000 0.268 195 L C -0.769 176.085 176.870 -0.027 0.000 0.997 195 L CA 0.037 54.756 54.840 -0.201 0.000 0.818 195 L CB 1.241 43.181 42.059 -0.197 0.000 1.310 195 L HN 0.601 nan 8.230 nan 0.000 0.416 196 K N 2.374 122.812 120.400 0.062 0.000 2.532 196 K HA 0.765 5.084 4.320 -0.001 0.000 0.265 196 K C -1.737 174.905 176.600 0.070 0.000 0.948 196 K CA -0.585 55.784 56.287 0.137 0.000 0.842 196 K CB 2.316 34.976 32.500 0.267 0.000 1.392 196 K HN 0.751 nan 8.250 nan 0.000 0.436 197 S N 1.412 117.144 115.700 0.053 0.000 2.565 197 S HA 0.477 4.947 4.470 -0.001 0.000 0.269 197 S C -2.913 171.695 174.600 0.013 0.000 1.153 197 S CA -0.971 57.242 58.200 0.023 0.000 0.835 197 S CB 1.899 65.101 63.200 0.004 0.000 1.122 197 S HN 0.342 nan 8.310 nan 0.000 0.462 198 P HA 0.297 nan 4.420 nan 0.000 0.267 198 P C 0.689 177.971 177.300 -0.029 0.000 1.209 198 P CA 0.979 64.076 63.100 -0.005 0.000 0.763 198 P CB 0.238 31.936 31.700 -0.003 0.000 0.816 199 G N 2.764 111.535 108.800 -0.050 0.000 2.157 199 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.248 199 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.248 199 G C 0.023 174.813 174.900 -0.184 0.000 0.979 199 G CA -0.414 44.622 45.100 -0.106 0.000 0.650 199 G HN 0.575 nan 8.290 nan 0.000 0.529 200 R N -0.407 120.009 120.500 -0.140 0.000 2.483 200 R HA 0.523 4.863 4.340 -0.001 0.000 0.303 200 R C 0.191 176.465 176.300 -0.043 0.000 0.987 200 R CA -0.884 55.124 56.100 -0.154 0.000 0.881 200 R CB 1.025 31.287 30.300 -0.064 0.000 1.177 200 R HN 0.155 nan 8.270 nan 0.000 0.451 201 F N 2.245 122.204 119.950 0.015 0.000 2.633 201 F HA -0.087 4.440 4.527 -0.001 0.000 0.338 201 F C 1.624 177.445 175.800 0.035 0.000 1.206 201 F CA -0.158 57.855 58.000 0.022 0.000 1.378 201 F CB 0.514 39.522 39.000 0.014 0.000 1.116 201 F HN 0.453 nan 8.300 nan 0.000 0.615 202 E N 1.279 121.650 120.200 0.284 0.000 2.418 202 E HA 0.365 4.714 4.350 -0.001 0.000 0.261 202 E C -0.864 175.804 176.600 0.113 0.000 1.070 202 E CA -0.486 56.035 56.400 0.202 0.000 0.931 202 E CB 0.778 30.653 29.700 0.292 0.000 0.954 202 E HN 0.481 nan 8.360 nan 0.000 0.439 203 R N 1.270 121.783 120.500 0.021 0.000 2.626 203 R HA 0.419 4.758 4.340 -0.001 0.000 0.274 203 R C -1.008 175.223 176.300 -0.116 0.000 1.031 203 R CA -0.472 55.612 56.100 -0.027 0.000 0.898 203 R CB 1.676 31.964 30.300 -0.021 0.000 1.222 203 R HN 0.568 nan 8.270 nan 0.000 0.455 204 I N 4.611 125.119 120.570 -0.105 0.000 2.474 204 I HA 0.120 4.290 4.170 -0.001 0.000 0.287 204 I C 0.776 176.786 176.117 -0.178 0.000 1.048 204 I CA -0.030 61.178 61.300 -0.153 0.000 1.383 204 I CB 0.918 38.858 38.000 -0.100 0.000 1.412 204 I HN 0.560 nan 8.210 nan 0.000 0.531 205 L N 5.420 126.479 121.223 -0.274 0.000 2.445 205 L HA 0.278 4.617 4.340 -0.001 0.000 0.207 205 L C -0.281 176.509 176.870 -0.132 0.000 1.053 205 L CA 0.496 55.125 54.840 -0.352 0.000 0.841 205 L CB 0.190 41.709 42.059 -0.902 0.000 1.074 205 L HN 0.371 nan 8.230 nan 0.000 0.479 206 L N -0.284 120.860 121.223 -0.130 0.000 2.434 206 L HA 0.534 4.873 4.340 -0.001 0.000 0.260 206 L C -0.995 175.849 176.870 -0.044 0.000 0.983 206 L CA -0.368 54.462 54.840 -0.017 0.000 0.820 206 L CB 2.194 44.274 42.059 0.035 0.000 1.361 206 L HN 0.062 nan 8.230 nan 0.000 0.410 207 R N 1.546 122.042 120.500 -0.006 0.000 2.584 207 R HA 0.905 5.244 4.340 -0.001 0.000 0.276 207 R C -1.349 174.961 176.300 0.016 0.000 1.046 207 R CA -0.905 55.184 56.100 -0.018 0.000 0.906 207 R CB 2.269 32.548 30.300 -0.035 0.000 1.215 207 R HN 0.682 nan 8.270 nan 0.000 0.449 208 A N 1.503 124.337 122.820 0.023 0.000 2.355 208 A HA 0.871 5.190 4.320 -0.001 0.000 0.317 208 A C -1.005 176.608 177.584 0.048 0.000 1.094 208 A CA -0.601 51.469 52.037 0.055 0.000 0.764 208 A CB 1.738 20.794 19.000 0.093 0.000 1.230 208 A HN 0.757 nan 8.150 nan 0.000 0.448 209 A N 1.672 124.527 122.820 0.059 0.000 2.337 209 A HA 0.816 5.135 4.320 -0.001 0.000 0.331 209 A C -0.405 177.249 177.584 0.117 0.000 1.137 209 A CA -0.695 51.379 52.037 0.061 0.000 0.807 209 A CB 1.023 20.043 19.000 0.034 0.000 1.250 209 A HN 0.966 nan 8.150 nan 0.000 0.468 210 N N -0.454 118.341 118.700 0.158 0.000 2.336 210 N HA 0.660 5.399 4.740 -0.001 0.000 0.290 210 N C -0.602 175.023 175.510 0.192 0.000 1.058 210 N CA 0.000 53.176 53.050 0.210 0.000 0.865 210 N CB 1.878 40.586 38.487 0.368 0.000 1.581 210 N HN 0.858 nan 8.380 nan 0.000 0.480 218 C N 0.590 119.856 119.300 -0.056 0.000 3.158 218 C HA 0.585 5.044 4.460 -0.001 0.000 0.228 218 C C 1.193 176.146 174.990 -0.061 0.000 2.110 218 C CA 0.679 59.667 59.018 -0.050 0.000 1.407 218 C CB -1.287 26.421 27.740 -0.053 0.000 2.635 218 C HN 1.061 nan 8.230 nan 0.000 0.509 219 G N 1.682 110.443 108.800 -0.064 0.000 2.148 219 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.254 219 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.254 219 G C 0.158 174.962 174.900 -0.160 0.000 0.981 219 G CA 0.557 45.609 45.100 -0.081 0.000 0.670 219 G HN 0.734 nan 8.290 nan 0.000 0.528 220 Q N 0.804 120.500 119.800 -0.173 0.000 2.247 220 Q HA 0.302 4.642 4.340 -0.001 0.000 0.288 220 Q C 0.829 176.615 176.000 -0.358 0.000 1.079 220 Q CA 0.746 56.387 55.803 -0.270 0.000 0.932 220 Q CB 0.138 28.781 28.738 -0.158 0.000 1.133 220 Q HN 0.777 nan 8.270 nan 0.000 0.377 221 Q N 1.227 120.613 119.800 -0.691 0.000 2.683 221 Q HA 0.682 5.022 4.340 -0.001 0.000 0.302 221 Q C -1.212 174.339 176.000 -0.748 0.000 1.042 221 Q CA -1.097 54.323 55.803 -0.639 0.000 0.773 221 Q CB 1.529 29.975 28.738 -0.486 0.000 1.508 221 Q HN 0.345 nan 8.270 nan 0.000 0.459 222 S N 0.285 115.764 115.700 -0.369 0.000 2.532 222 S HA 0.573 5.042 4.470 -0.001 0.000 0.299 222 S C -0.776 173.752 174.600 -0.120 0.000 1.105 222 S CA -0.597 57.464 58.200 -0.231 0.000 1.018 222 S CB 0.850 63.904 63.200 -0.243 0.000 1.021 222 S HN 0.413 nan 8.310 nan 0.000 0.483 223 I N 3.000 123.585 120.570 0.026 0.000 2.359 223 I HA 0.383 4.552 4.170 -0.001 0.000 0.294 223 I C -0.667 175.337 176.117 -0.188 0.000 0.987 223 I CA -0.512 60.810 61.300 0.036 0.000 1.225 223 I CB 1.105 39.237 38.000 0.220 0.000 1.366 223 I HN 0.644 nan 8.210 nan 0.000 0.466 224 H N 5.995 125.170 119.070 0.176 0.000 2.489 224 H HA 0.635 5.190 4.556 -0.001 0.000 0.343 224 H C -1.008 174.411 175.328 0.152 0.000 1.086 224 H CA -0.599 55.550 56.048 0.168 0.000 1.198 224 H CB 1.523 31.375 29.762 0.149 0.000 1.490 224 H HN 0.337 nan 8.280 nan 0.000 0.504 225 L N 2.229 123.616 121.223 0.273 0.000 2.346 225 L HA 0.817 5.156 4.340 -0.001 0.000 0.274 225 L C 0.228 177.218 176.870 0.200 0.000 1.007 225 L CA -0.745 54.211 54.840 0.192 0.000 0.818 225 L CB 2.149 44.281 42.059 0.121 0.000 1.284 225 L HN 0.835 nan 8.230 nan 0.000 0.424 226 G N 0.622 109.508 108.800 0.144 0.000 2.733 226 G HA2 0.650 4.609 3.960 -0.001 0.000 0.297 226 G HA3 0.650 4.609 3.960 -0.001 0.000 0.297 226 G C -1.293 173.589 174.900 -0.031 0.000 1.452 226 G CA -0.077 45.015 45.100 -0.013 0.000 0.940 226 G HN 0.888 nan 8.290 nan 0.000 0.547 227 G N -1.132 107.533 108.800 -0.226 0.000 2.550 227 G HA2 0.662 4.622 3.960 -0.001 0.000 0.293 227 G HA3 0.662 4.622 3.960 -0.001 0.000 0.293 227 G C -1.652 173.078 174.900 -0.284 0.000 1.402 227 G CA -0.445 44.557 45.100 -0.162 0.000 0.784 227 G HN 1.137 nan 8.290 nan 0.000 0.482 228 V N 0.396 120.044 119.914 -0.444 0.000 2.427 228 V HA 0.747 4.866 4.120 -0.001 0.000 0.286 228 V C -0.895 174.747 176.094 -0.754 0.000 1.034 228 V CA -0.205 61.907 62.300 -0.313 0.000 0.893 228 V CB 0.534 32.288 31.823 -0.114 0.000 0.982 228 V HN 0.508 nan 8.190 nan 0.000 0.452 229 F N 1.659 121.665 119.950 0.093 0.000 2.601 229 F HA 0.459 4.985 4.527 -0.001 0.000 0.309 229 F C 0.021 175.897 175.800 0.127 0.000 1.089 229 F CA -0.856 57.190 58.000 0.078 0.000 0.940 229 F CB 1.855 40.878 39.000 0.037 0.000 1.273 229 F HN 0.446 nan 8.300 nan 0.000 0.450 230 E N 2.924 123.292 120.200 0.280 0.000 2.259 230 E HA 0.575 4.924 4.350 -0.001 0.000 0.281 230 E C -1.572 175.162 176.600 0.224 0.000 1.037 230 E CA -0.221 56.312 56.400 0.222 0.000 0.854 230 E CB 0.717 30.500 29.700 0.138 0.000 1.051 230 E HN 0.569 nan 8.360 nan 0.000 0.409 231 L N 3.751 125.140 121.223 0.277 0.000 2.362 231 L HA 0.407 4.747 4.340 -0.001 0.000 0.271 231 L C -0.142 176.816 176.870 0.147 0.000 1.002 231 L CA -1.202 53.733 54.840 0.157 0.000 0.818 231 L CB 1.846 43.891 42.059 -0.024 0.000 1.298 231 L HN 0.484 nan 8.230 nan 0.000 0.420 232 Q N 1.685 121.527 119.800 0.069 0.000 2.215 232 Q HA 0.473 4.812 4.340 -0.001 0.000 0.256 232 Q C -2.356 173.668 176.000 0.040 0.000 0.972 232 Q CA -2.152 53.687 55.803 0.060 0.000 0.889 232 Q CB 1.379 30.140 28.738 0.038 0.000 1.281 232 Q HN 0.237 nan 8.270 nan 0.000 0.456 233 P HA 0.023 nan 4.420 nan 0.000 0.265 233 P C 0.531 177.837 177.300 0.010 0.000 1.187 233 P CA 1.212 64.329 63.100 0.029 0.000 0.766 233 P CB 0.399 32.118 31.700 0.032 0.000 0.820 234 G N 1.164 109.965 108.800 0.001 0.000 2.245 234 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.264 234 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.264 234 G C 0.478 175.371 174.900 -0.011 0.000 0.985 234 G CA 0.124 45.222 45.100 -0.004 0.000 0.625 234 G HN 0.867 nan 8.290 nan 0.000 0.536 235 A N 0.071 122.876 122.820 -0.025 0.000 2.388 235 A HA 0.716 5.036 4.320 -0.001 0.000 0.257 235 A C 0.633 178.188 177.584 -0.048 0.000 1.095 235 A CA 1.004 53.021 52.037 -0.033 0.000 0.791 235 A CB 0.536 19.509 19.000 -0.046 0.000 1.029 235 A HN 1.560 nan 8.150 nan 0.000 0.489 236 S N 0.334 116.029 115.700 -0.009 0.000 2.526 236 S HA 0.687 5.156 4.470 -0.001 0.000 0.293 236 S C -0.354 174.274 174.600 0.047 0.000 1.092 236 S CA -0.481 57.732 58.200 0.022 0.000 0.980 236 S CB 1.346 64.595 63.200 0.081 0.000 1.048 236 S HN 1.537 nan 8.310 nan 0.000 0.483 237 V N 0.135 120.082 119.914 0.054 0.000 2.715 237 V HA 0.988 5.107 4.120 -0.001 0.000 0.310 237 V C -0.752 175.507 176.094 0.275 0.000 1.054 237 V CA -1.065 61.258 62.300 0.039 0.000 0.928 237 V CB 0.750 32.555 31.823 -0.031 0.000 1.007 237 V HN 1.024 nan 8.190 nan 0.000 0.437 238 F N 1.400 121.372 119.950 0.037 0.000 2.685 238 F HA 0.958 5.485 4.527 -0.001 0.000 0.315 238 F C -1.336 174.301 175.800 -0.273 0.000 1.126 238 F CA -1.252 56.719 58.000 -0.048 0.000 0.950 238 F CB 1.709 40.738 39.000 0.048 0.000 1.360 238 F HN 0.421 nan 8.300 nan 0.000 0.469 239 V N 2.621 122.521 119.914 -0.023 0.000 2.604 239 V HA 0.558 4.677 4.120 -0.001 0.000 0.305 239 V C -1.123 175.071 176.094 0.167 0.000 1.043 239 V CA -0.566 61.676 62.300 -0.096 0.000 0.888 239 V CB 1.674 33.367 31.823 -0.216 0.000 0.995 239 V HN 0.980 nan 8.190 nan 0.000 0.429 240 N N 3.031 121.769 118.700 0.064 0.000 2.357 240 N HA 0.778 5.517 4.740 -0.001 0.000 0.284 240 N C -1.066 174.402 175.510 -0.069 0.000 1.236 240 N CA -0.619 52.463 53.050 0.054 0.000 0.774 240 N CB 2.343 40.914 38.487 0.140 0.000 1.534 240 N HN 0.650 nan 8.380 nan 0.000 0.478 241 V N -2.730 117.105 119.914 -0.132 0.000 3.130 241 V HA 0.641 4.761 4.120 -0.001 0.000 0.310 241 V C 1.131 176.983 176.094 -0.402 0.000 1.158 241 V CA -0.120 61.983 62.300 -0.329 0.000 1.029 241 V CB 1.073 32.753 31.823 -0.237 0.000 1.057 241 V HN 0.896 nan 8.190 nan 0.000 0.436 242 T N -2.213 111.923 114.554 -0.698 0.000 2.851 242 T HA 0.059 4.408 4.350 -0.001 0.000 0.262 242 T C 0.453 174.967 174.700 -0.309 0.000 1.043 242 T CA 1.547 63.366 62.100 -0.470 0.000 1.140 242 T CB -0.200 68.370 68.868 -0.497 0.000 0.872 242 T HN 0.782 nan 8.240 nan 0.000 0.446 243 D N 1.591 121.807 120.400 -0.307 0.000 2.389 243 D HA 0.376 5.016 4.640 -0.001 0.000 0.256 243 D C -2.308 174.066 176.300 0.123 0.000 1.239 243 D CA -2.380 51.620 54.000 -0.000 0.000 0.925 243 D CB 2.058 42.925 40.800 0.112 0.000 1.145 243 D HN -0.067 nan 8.370 nan 0.000 0.542 244 P HA -0.103 nan 4.420 nan 0.000 0.220 244 P C 1.371 178.735 177.300 0.105 0.000 1.148 244 P CA 0.831 63.976 63.100 0.074 0.000 0.803 244 P CB 0.358 32.073 31.700 0.024 0.000 0.782 245 S N -1.078 114.672 115.700 0.083 0.000 2.428 245 S HA -0.139 4.330 4.470 -0.001 0.000 0.230 245 S C 1.833 176.474 174.600 0.069 0.000 1.014 245 S CA 0.741 58.986 58.200 0.074 0.000 0.957 245 S CB -0.988 62.239 63.200 0.045 0.000 0.784 245 S HN 0.106 nan 8.310 nan 0.000 0.499 246 Q N 1.323 121.181 119.800 0.095 0.000 2.436 246 Q HA 0.171 4.511 4.340 -0.001 0.000 0.209 246 Q C 1.159 177.163 176.000 0.006 0.000 0.965 246 Q CA 0.490 56.335 55.803 0.070 0.000 0.910 246 Q CB -0.508 28.305 28.738 0.124 0.000 0.980 246 Q HN 0.707 nan 8.270 nan 0.000 0.491 247 V N -0.549 119.350 119.914 -0.025 0.000 2.785 247 V HA 0.401 4.521 4.120 -0.001 0.000 0.300 247 V C -0.185 175.672 176.094 -0.395 0.000 1.062 247 V CA -0.565 61.638 62.300 -0.162 0.000 1.029 247 V CB 1.848 33.591 31.823 -0.133 0.000 1.024 247 V HN 0.000 nan 8.190 nan 0.000 0.477 248 S N 3.857 119.315 115.700 -0.404 0.000 2.456 248 S HA 0.540 5.009 4.470 -0.001 0.000 0.316 248 S C 0.277 174.611 174.600 -0.443 0.000 1.089 248 S CA -0.527 57.400 58.200 -0.456 0.000 1.101 248 S CB 0.908 63.809 63.200 -0.498 0.000 0.995 248 S HN 0.915 nan 8.310 nan 0.000 0.468 249 H N 2.153 121.129 119.070 -0.157 0.000 2.486 249 H HA 0.158 4.713 4.556 -0.001 0.000 0.287 249 H C 1.710 177.106 175.328 0.113 0.000 1.010 249 H CA 0.455 56.489 56.048 -0.024 0.000 1.324 249 H CB -0.219 29.512 29.762 -0.052 0.000 1.446 249 H HN 0.732 nan 8.280 nan 0.000 0.537 250 G N 1.119 110.044 108.800 0.209 0.000 2.818 250 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.235 250 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.235 250 G C 0.452 175.657 174.900 0.507 0.000 1.244 250 G CA 0.427 45.774 45.100 0.412 0.000 0.853 250 G HN 0.302 nan 8.290 nan 0.000 0.596 251 T N -1.143 113.630 114.554 0.364 0.000 2.908 251 T HA 0.374 4.723 4.350 -0.001 0.000 0.325 251 T C 1.816 176.615 174.700 0.166 0.000 1.092 251 T CA 1.488 63.758 62.100 0.284 0.000 1.125 251 T CB 0.159 69.173 68.868 0.243 0.000 1.016 251 T HN 2.344 nan 8.240 nan 0.000 0.550 252 G N 2.372 111.210 108.800 0.064 0.000 2.245 252 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.264 252 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.264 252 G C 0.625 175.368 174.900 -0.261 0.000 0.985 252 G CA 0.700 45.704 45.100 -0.160 0.000 0.625 252 G HN 0.690 nan 8.290 nan 0.000 0.536 253 F N 0.609 120.637 119.950 0.130 0.000 2.387 253 F HA 0.348 4.874 4.527 -0.001 0.000 0.278 253 F C 1.475 177.361 175.800 0.143 0.000 1.010 253 F CA 1.382 59.443 58.000 0.101 0.000 1.236 253 F CB 0.343 39.377 39.000 0.057 0.000 1.137 253 F HN 0.062 nan 8.300 nan 0.000 0.604 254 T N 1.113 115.911 114.554 0.408 0.000 2.840 254 T HA 0.540 4.889 4.350 -0.001 0.000 0.287 254 T C -0.595 174.445 174.700 0.568 0.000 0.991 254 T CA -0.707 61.635 62.100 0.403 0.000 0.964 254 T CB 1.481 70.510 68.868 0.268 0.000 0.954 254 T HN 0.166 nan 8.240 nan 0.000 0.438 255 S N 2.249 118.268 115.700 0.532 0.000 2.732 255 S HA 0.937 5.407 4.470 -0.001 0.000 0.293 255 S C -1.527 173.142 174.600 0.115 0.000 1.159 255 S CA -0.957 57.474 58.200 0.384 0.000 0.847 255 S CB 2.253 65.622 63.200 0.281 0.000 1.169 255 S HN 0.574 nan 8.310 nan 0.000 0.501 256 F N -0.377 119.215 119.950 -0.596 0.000 2.652 256 F HA 0.706 5.232 4.527 -0.001 0.000 0.320 256 F C -0.455 174.791 175.800 -0.925 0.000 1.115 256 F CA 0.235 57.717 58.000 -0.863 0.000 1.053 256 F CB 1.158 39.160 39.000 -1.664 0.000 1.297 256 F HN 1.217 nan 8.300 nan 0.000 0.471 257 G N 3.746 111.735 108.800 -1.352 0.000 2.550 257 G HA2 0.711 4.671 3.960 -0.001 0.000 0.293 257 G HA3 0.711 4.671 3.960 -0.001 0.000 0.293 257 G C -2.478 171.681 174.900 -1.235 0.000 1.402 257 G CA -0.262 44.080 45.100 -1.264 0.000 0.784 257 G HN 1.252 nan 8.290 nan 0.000 0.482 258 L N -2.033 118.892 121.223 -0.497 0.000 2.600 258 L HA 0.971 5.310 4.340 -0.001 0.000 0.257 258 L C -1.103 175.884 176.870 0.195 0.000 1.048 258 L CA -1.264 53.535 54.840 -0.070 0.000 0.869 258 L CB 1.759 43.759 42.059 -0.097 0.000 1.482 258 L HN 1.042 nan 8.230 nan 0.000 0.408 259 L N -1.998 119.419 121.223 0.323 0.000 2.526 259 L HA 0.681 5.021 4.340 -0.001 0.000 0.263 259 L C -0.617 176.370 176.870 0.194 0.000 0.943 259 L CA -0.880 54.111 54.840 0.252 0.000 0.859 259 L CB 1.773 43.955 42.059 0.205 0.000 1.313 259 L HN 0.742 nan 8.230 nan 0.000 0.406 260 K N 2.552 122.973 120.400 0.036 0.000 2.382 260 K HA 0.506 4.825 4.320 -0.001 0.000 0.275 260 K C -0.486 176.012 176.600 -0.171 0.000 1.009 260 K CA -0.339 55.751 56.287 -0.328 0.000 0.970 260 K CB 0.679 32.932 32.500 -0.412 0.000 0.934 260 K HN 0.652 nan 8.250 nan 0.000 0.479 261 L N 0.000 121.104 121.223 -0.198 0.000 2.949 261 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 261 L CA 0.000 54.778 54.840 -0.103 0.000 0.813 261 L CB 0.000 42.020 42.059 -0.064 0.000 0.961 261 L HN 0.000 nan 8.230 nan 0.000 0.502