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 1nf3_1_D DATA FIRST_RESID 131 DATA SEQUENCE IVISMPQDFR PVSSIIDVDI LPETHRRVRL CKYGTEKPLG FYIRDGSSVR DATA SEQUENCE VTPHGLEKVP GIFISRLVPG GLAQSTGLLA VNDEVLEVNG IEVSGKSLDQ DATA SEQUENCE VTDMMIANSR NLIITVRPAN QRN 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 131 I HA 0.000 nan 4.170 nan 0.000 0.288 131 I C 0.000 176.119 176.117 0.003 0.000 1.063 131 I CA 0.000 61.301 61.300 0.002 0.000 1.566 131 I CB 0.000 38.001 38.000 0.002 0.000 1.214 132 V N 6.494 126.410 119.914 0.003 0.000 2.488 132 V HA 0.386 4.506 4.120 -0.000 0.000 0.277 132 V C 0.167 176.264 176.094 0.005 0.000 1.046 132 V CA 0.146 62.449 62.300 0.004 0.000 0.986 132 V CB 1.010 32.835 31.823 0.004 0.000 0.989 132 V HN 0.374 nan 8.190 nan 0.000 0.475 133 I N 4.608 125.181 120.570 0.006 0.000 2.436 133 I HA 0.413 4.583 4.170 -0.000 0.000 0.289 133 I C 0.506 176.628 176.117 0.009 0.000 1.010 133 I CA -0.271 61.034 61.300 0.007 0.000 1.098 133 I CB 2.211 40.215 38.000 0.007 0.000 1.266 133 I HN 0.717 nan 8.210 nan 0.000 0.434 134 S N 6.589 122.295 115.700 0.011 0.000 2.686 134 S HA 0.582 5.052 4.470 -0.000 0.000 0.270 134 S C 0.040 174.649 174.600 0.015 0.000 1.194 134 S CA -0.845 57.362 58.200 0.013 0.000 0.990 134 S CB 1.162 64.371 63.200 0.014 0.000 1.029 134 S HN 0.500 nan 8.310 nan 0.000 0.560 135 M N 1.871 121.481 119.600 0.016 0.000 2.227 135 M HA 0.367 4.847 4.480 -0.000 0.000 0.316 135 M C -2.052 174.265 176.300 0.028 0.000 1.144 135 M CA -1.899 53.412 55.300 0.019 0.000 1.121 135 M CB 0.032 32.641 32.600 0.015 0.000 1.440 135 M HN 0.594 nan 8.290 nan 0.000 0.473 136 P HA 0.196 nan 4.420 nan 0.000 0.272 136 P C -1.597 175.741 177.300 0.063 0.000 1.223 136 P CA -0.014 63.119 63.100 0.055 0.000 0.784 136 P CB 0.746 32.490 31.700 0.074 0.000 0.923 137 Q N -0.743 119.103 119.800 0.077 0.000 2.553 137 Q HA 0.336 4.676 4.340 -0.000 0.000 0.293 137 Q C -1.039 175.030 176.000 0.116 0.000 1.038 137 Q CA -0.745 55.109 55.803 0.085 0.000 0.777 137 Q CB 1.028 29.803 28.738 0.063 0.000 1.487 137 Q HN 0.370 nan 8.270 nan 0.000 0.426 138 D N 0.775 121.252 120.400 0.129 0.000 2.737 138 D HA -0.214 4.426 4.640 -0.000 0.000 0.238 138 D C -1.388 175.015 176.300 0.171 0.000 1.157 138 D CA 0.423 54.512 54.000 0.148 0.000 0.694 138 D CB -0.750 40.135 40.800 0.142 0.000 1.021 138 D HN 0.446 nan 8.370 nan 0.000 0.420 139 F N 1.734 121.718 119.950 0.056 0.000 2.529 139 F HA 0.438 4.965 4.527 -0.000 0.000 0.365 139 F C 0.269 176.106 175.800 0.061 0.000 1.102 139 F CA 0.110 58.140 58.000 0.050 0.000 1.271 139 F CB 0.463 39.483 39.000 0.032 0.000 1.120 139 F HN -0.016 nan 8.300 nan 0.000 0.579 140 R N 5.616 125.634 120.500 -0.805 0.000 2.522 140 R HA 0.348 4.688 4.340 -0.000 0.000 0.283 140 R C -2.847 173.020 176.300 -0.722 0.000 1.074 140 R CA -1.876 53.865 56.100 -0.598 0.000 0.925 140 R CB 1.432 31.646 30.300 -0.145 0.000 1.205 140 R HN 0.460 nan 8.270 nan 0.000 0.436 141 P HA 0.271 nan 4.420 nan 0.000 0.280 141 P C 0.319 177.528 177.300 -0.153 0.000 1.244 141 P CA -0.458 62.467 63.100 -0.291 0.000 0.784 141 P CB 1.325 32.960 31.700 -0.107 0.000 0.913 142 V N 0.575 120.431 119.914 -0.097 0.000 2.854 142 V HA 0.116 4.236 4.120 -0.000 0.000 0.236 142 V C 0.781 176.865 176.094 -0.015 0.000 1.157 142 V CA 1.201 63.476 62.300 -0.042 0.000 1.187 142 V CB 0.029 31.832 31.823 -0.033 0.000 0.949 142 V HN 0.737 nan 8.190 nan 0.000 0.488 143 S N -0.306 115.385 115.700 -0.014 0.000 2.656 143 S HA 0.820 5.290 4.470 -0.000 0.000 0.273 143 S C -0.705 173.895 174.600 -0.000 0.000 1.168 143 S CA 0.120 58.318 58.200 -0.003 0.000 0.817 143 S CB 2.419 65.618 63.200 -0.002 0.000 1.146 143 S HN 0.967 nan 8.310 nan 0.000 0.475 144 S N -0.361 115.340 115.700 0.002 0.000 2.627 144 S HA 0.636 5.106 4.470 -0.000 0.000 0.268 144 S C -1.823 172.779 174.600 0.002 0.000 1.130 144 S CA -1.087 57.116 58.200 0.005 0.000 0.819 144 S CB 0.169 63.377 63.200 0.013 0.000 1.100 144 S HN 0.886 nan 8.310 nan 0.000 0.465 145 I N 2.056 122.628 120.570 0.004 0.000 2.406 145 I HA 0.592 4.762 4.170 -0.000 0.000 0.290 145 I C -0.286 175.836 176.117 0.008 0.000 0.999 145 I CA -0.929 60.373 61.300 0.003 0.000 1.124 145 I CB 1.500 39.502 38.000 0.002 0.000 1.289 145 I HN 0.790 nan 8.210 nan 0.000 0.441 146 I N 1.209 121.785 120.570 0.010 0.000 3.206 146 I HA 0.580 4.749 4.170 -0.000 0.000 0.313 146 I C -0.516 175.609 176.117 0.014 0.000 1.103 146 I CA -0.733 60.575 61.300 0.012 0.000 0.985 146 I CB 1.897 39.905 38.000 0.013 0.000 1.240 146 I HN 0.452 nan 8.210 nan 0.000 0.464 147 D N 1.121 121.529 120.400 0.013 0.000 2.751 147 D HA -0.165 4.475 4.640 -0.000 0.000 0.233 147 D C 1.020 177.329 176.300 0.014 0.000 1.149 147 D CA 1.081 55.089 54.000 0.014 0.000 0.682 147 D CB -0.949 39.862 40.800 0.017 0.000 1.068 147 D HN 0.545 nan 8.370 nan 0.000 0.429 148 V N -0.021 119.900 119.914 0.011 0.000 2.548 148 V HA -0.201 3.918 4.120 -0.000 0.000 0.249 148 V C 1.564 177.659 176.094 0.002 0.000 1.055 148 V CA 1.961 64.267 62.300 0.009 0.000 1.065 148 V CB 0.154 31.982 31.823 0.007 0.000 0.681 148 V HN 0.104 nan 8.190 nan 0.000 0.462 149 D N 0.603 121.004 120.400 0.001 0.000 2.317 149 D HA 0.024 4.664 4.640 -0.000 0.000 0.211 149 D C 1.439 177.734 176.300 -0.007 0.000 0.966 149 D CA 1.510 55.508 54.000 -0.004 0.000 0.876 149 D CB 0.039 40.838 40.800 -0.002 0.000 0.927 149 D HN 0.760 nan 8.370 nan 0.000 0.519 150 I N -2.466 118.101 120.570 -0.004 0.000 3.877 150 I HA 0.292 4.462 4.170 -0.000 0.000 0.332 150 I C -0.306 175.807 176.117 -0.008 0.000 1.525 150 I CA -0.274 61.022 61.300 -0.006 0.000 1.146 150 I CB 0.161 38.161 38.000 0.001 0.000 1.137 150 I HN -0.298 nan 8.210 nan 0.000 0.424 151 L N 0.693 121.907 121.223 -0.015 0.000 2.371 151 L HA 0.681 5.021 4.340 -0.000 0.000 0.262 151 L C -2.367 174.446 176.870 -0.095 0.000 1.006 151 L CA -1.955 52.869 54.840 -0.027 0.000 0.818 151 L CB 2.108 44.185 42.059 0.030 0.000 1.354 151 L HN -0.115 nan 8.230 nan 0.000 0.415 152 P HA -0.008 nan 4.420 nan 0.000 0.267 152 P C 0.036 177.219 177.300 -0.196 0.000 1.200 152 P CA -0.160 62.761 63.100 -0.299 0.000 0.772 152 P CB 0.418 31.734 31.700 -0.641 0.000 0.855 153 E N 0.085 120.219 120.200 -0.109 0.000 2.516 153 E HA -0.096 4.254 4.350 -0.000 0.000 0.199 153 E C 0.486 177.080 176.600 -0.011 0.000 1.069 153 E CA 0.743 57.117 56.400 -0.044 0.000 0.876 153 E CB -0.632 29.052 29.700 -0.027 0.000 0.843 153 E HN 0.447 nan 8.360 nan 0.000 0.530 154 T N -2.262 112.277 114.554 -0.024 0.000 3.129 154 T HA 0.064 4.414 4.350 -0.000 0.000 0.251 154 T C 0.336 175.196 174.700 0.267 0.000 1.117 154 T CA -0.163 61.989 62.100 0.087 0.000 1.034 154 T CB -0.439 68.485 68.868 0.094 0.000 0.968 154 T HN 0.273 nan 8.240 nan 0.000 0.526 155 H N 0.488 119.551 119.070 -0.012 0.000 2.651 155 H HA 0.719 5.275 4.556 -0.000 0.000 0.353 155 H C -0.422 174.894 175.328 -0.019 0.000 1.178 155 H CA -1.452 54.585 56.048 -0.018 0.000 1.224 155 H CB 1.782 31.534 29.762 -0.018 0.000 1.702 155 H HN 0.010 nan 8.280 nan 0.000 0.550 156 R N 1.582 122.134 120.500 0.086 0.000 2.512 156 R HA 0.222 4.562 4.340 -0.000 0.000 0.291 156 R C -1.425 174.878 176.300 0.006 0.000 1.097 156 R CA -0.726 55.393 56.100 0.031 0.000 0.940 156 R CB 1.532 31.833 30.300 0.001 0.000 1.198 156 R HN 0.651 nan 8.270 nan 0.000 0.429 157 R N 3.929 124.437 120.500 0.014 0.000 2.229 157 R HA 0.406 4.746 4.340 -0.000 0.000 0.328 157 R C -1.162 175.135 176.300 -0.005 0.000 1.009 157 R CA -0.394 55.708 56.100 0.003 0.000 0.864 157 R CB 1.297 31.606 30.300 0.015 0.000 1.085 157 R HN 0.307 nan 8.270 nan 0.000 0.453 158 V N 4.810 124.714 119.914 -0.016 0.000 2.667 158 V HA 0.492 4.612 4.120 -0.000 0.000 0.308 158 V C -0.192 175.900 176.094 -0.002 0.000 1.048 158 V CA -0.850 61.440 62.300 -0.017 0.000 0.928 158 V CB 1.834 33.630 31.823 -0.044 0.000 1.004 158 V HN 0.717 nan 8.190 nan 0.000 0.444 159 R N 3.719 124.221 120.500 0.004 0.000 2.437 159 R HA 0.716 5.056 4.340 -0.000 0.000 0.310 159 R C -1.748 174.563 176.300 0.018 0.000 0.955 159 R CA -0.570 55.538 56.100 0.014 0.000 0.851 159 R CB 1.158 31.466 30.300 0.013 0.000 1.161 159 R HN 0.691 nan 8.270 nan 0.000 0.446 160 L N 4.815 126.058 121.223 0.033 0.000 2.349 160 L HA 0.517 4.857 4.340 -0.000 0.000 0.278 160 L C -1.035 175.858 176.870 0.038 0.000 0.996 160 L CA -1.027 53.839 54.840 0.043 0.000 0.825 160 L CB 2.082 44.191 42.059 0.082 0.000 1.243 160 L HN 0.730 nan 8.230 nan 0.000 0.412 161 C N 3.114 122.429 119.300 0.025 0.000 2.291 161 C HA 0.322 4.782 4.460 -0.000 0.000 0.322 161 C C 0.427 175.433 174.990 0.026 0.000 1.205 161 C CA -1.370 57.658 59.018 0.016 0.000 1.495 161 C CB 0.486 28.224 27.740 -0.003 0.000 2.127 161 C HN 0.732 nan 8.230 nan 0.000 0.452 162 K N 1.619 122.040 120.400 0.035 0.000 2.258 162 K HA 0.111 4.431 4.320 -0.000 0.000 0.264 162 K C 0.730 177.372 176.600 0.069 0.000 1.007 162 K CA -0.235 56.088 56.287 0.060 0.000 0.941 162 K CB 1.029 33.563 32.500 0.056 0.000 0.966 162 K HN 0.595 nan 8.250 nan 0.000 0.480 163 Y N 1.631 121.923 120.300 -0.014 0.000 2.053 163 Y HA -0.161 4.389 4.550 -0.000 0.000 0.277 163 Y C 0.934 176.827 175.900 -0.013 0.000 1.159 163 Y CA 2.222 60.310 58.100 -0.020 0.000 1.125 163 Y CB -0.300 38.150 38.460 -0.017 0.000 0.969 163 Y HN 0.841 nan 8.280 nan 0.000 0.492 164 G N -3.066 105.722 108.800 -0.020 0.000 2.733 164 G HA2 0.277 4.237 3.960 -0.000 0.000 0.288 164 G HA3 0.277 4.237 3.960 -0.000 0.000 0.288 164 G C 0.057 174.945 174.900 -0.020 0.000 1.373 164 G CA 0.052 45.094 45.100 -0.095 0.000 0.895 164 G HN -0.001 nan 8.290 nan 0.000 0.479 165 T N -0.908 113.627 114.554 -0.032 0.000 3.025 165 T HA -0.030 4.320 4.350 -0.000 0.000 0.270 165 T C 1.396 176.096 174.700 -0.000 0.000 1.126 165 T CA 1.874 63.965 62.100 -0.016 0.000 1.105 165 T CB -0.172 68.683 68.868 -0.022 0.000 0.884 165 T HN 0.550 nan 8.240 nan 0.000 0.522 166 E N -0.153 120.055 120.200 0.013 0.000 2.481 166 E HA 0.124 4.474 4.350 -0.000 0.000 0.198 166 E C -0.067 176.551 176.600 0.029 0.000 1.027 166 E CA 0.068 56.480 56.400 0.019 0.000 0.900 166 E CB 0.515 30.228 29.700 0.022 0.000 0.993 166 E HN 0.126 nan 8.360 nan 0.000 0.482 167 K N 1.681 122.106 120.400 0.042 0.000 2.345 167 K HA 0.378 4.698 4.320 -0.000 0.000 0.255 167 K C -2.620 174.003 176.600 0.038 0.000 0.934 167 K CA -2.385 53.929 56.287 0.045 0.000 0.801 167 K CB 1.617 34.155 32.500 0.064 0.000 1.137 167 K HN -0.145 nan 8.250 nan 0.000 0.424 168 P HA 0.016 nan 4.420 nan 0.000 0.267 168 P C 0.927 178.246 177.300 0.033 0.000 1.195 168 P CA 0.000 63.112 63.100 0.019 0.000 0.773 168 P CB 0.597 32.317 31.700 0.032 0.000 0.837 169 L N 1.047 122.272 121.223 0.003 0.000 2.201 169 L HA -0.022 4.318 4.340 -0.000 0.000 0.212 169 L C 1.582 178.537 176.870 0.141 0.000 1.105 169 L CA 1.349 56.221 54.840 0.053 0.000 0.775 169 L CB -0.866 41.172 42.059 -0.035 0.000 0.913 169 L HN 0.830 nan 8.230 nan 0.000 0.440 170 G N 0.139 108.993 108.800 0.089 0.000 2.140 170 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.211 170 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.211 170 G C -0.119 174.913 174.900 0.221 0.000 1.013 170 G CA 0.004 45.189 45.100 0.142 0.000 0.705 170 G HN 0.358 nan 8.290 nan 0.000 0.508 171 F N -1.747 118.233 119.950 0.049 0.000 2.688 171 F HA 0.760 5.287 4.527 0.000 0.000 0.308 171 F C -1.313 174.629 175.800 0.237 0.000 1.117 171 F CA -2.524 55.461 58.000 -0.025 0.000 0.976 171 F CB 0.721 39.710 39.000 -0.019 0.000 1.291 171 F HN 0.032 nan 8.300 nan 0.000 0.439 172 Y N 3.326 123.720 120.300 0.157 0.000 2.528 172 Y HA 0.812 5.362 4.550 -0.000 0.000 0.335 172 Y C 0.260 176.267 175.900 0.179 0.000 1.093 172 Y CA -2.517 55.618 58.100 0.058 0.000 1.134 172 Y CB 1.499 39.987 38.460 0.046 0.000 1.253 172 Y HN 0.805 nan 8.280 nan 0.000 0.478 173 I N 0.229 120.972 120.570 0.289 0.000 2.892 173 I HA 0.909 5.079 4.170 -0.000 0.000 0.306 173 I C -0.665 175.563 176.117 0.184 0.000 1.078 173 I CA -1.298 60.149 61.300 0.244 0.000 1.032 173 I CB 2.737 40.861 38.000 0.206 0.000 1.229 173 I HN 0.682 nan 8.210 nan 0.000 0.435 174 R N 1.120 121.736 120.500 0.194 0.000 2.855 174 R HA 0.578 4.918 4.340 -0.000 0.000 0.266 174 R C -1.394 175.022 176.300 0.194 0.000 1.034 174 R CA -0.896 55.302 56.100 0.162 0.000 0.944 174 R CB 1.220 31.608 30.300 0.146 0.000 1.219 174 R HN 0.513 nan 8.270 nan 0.000 0.474 175 D N -0.785 119.703 120.400 0.147 0.000 2.377 175 D HA 0.541 5.181 4.640 -0.000 0.000 0.245 175 D C 0.119 176.549 176.300 0.217 0.000 1.196 175 D CA 0.622 54.718 54.000 0.160 0.000 0.962 175 D CB 1.586 42.443 40.800 0.095 0.000 1.127 175 D HN 0.740 nan 8.370 nan 0.000 0.471 176 G N -0.990 107.966 108.800 0.260 0.000 2.342 176 G HA2 0.408 4.368 3.960 -0.000 0.000 0.297 176 G HA3 0.408 4.368 3.960 -0.000 0.000 0.297 176 G C -1.590 173.486 174.900 0.293 0.000 1.313 176 G CA -0.534 44.694 45.100 0.212 0.000 0.830 176 G HN 0.338 nan 8.290 nan 0.000 0.506 177 S N -0.640 115.185 115.700 0.208 0.000 2.513 177 S HA 0.818 5.288 4.470 -0.000 0.000 0.299 177 S C -0.443 174.315 174.600 0.264 0.000 1.087 177 S CA -0.546 57.770 58.200 0.192 0.000 1.012 177 S CB 1.829 65.080 63.200 0.084 0.000 1.044 177 S HN 0.752 nan 8.310 nan 0.000 0.485 178 S N 1.888 117.723 115.700 0.225 0.000 2.519 178 S HA 0.481 4.951 4.470 -0.000 0.000 0.309 178 S C -0.133 174.534 174.600 0.112 0.000 1.100 178 S CA -0.847 57.479 58.200 0.209 0.000 1.059 178 S CB 1.305 64.598 63.200 0.154 0.000 1.008 178 S HN 0.674 nan 8.310 nan 0.000 0.478 179 V N 2.556 122.524 119.914 0.091 0.000 2.461 179 V HA 0.677 4.797 4.120 -0.000 0.000 0.275 179 V C -0.171 175.957 176.094 0.058 0.000 1.047 179 V CA -0.452 61.885 62.300 0.062 0.000 0.955 179 V CB 0.269 32.121 31.823 0.048 0.000 0.988 179 V HN 0.824 nan 8.190 nan 0.000 0.471 180 R N 2.926 123.456 120.500 0.050 0.000 2.771 180 R HA 0.675 5.015 4.340 -0.000 0.000 0.274 180 R C -1.455 174.869 176.300 0.041 0.000 0.987 180 R CA -0.980 55.147 56.100 0.046 0.000 0.908 180 R CB 2.662 32.989 30.300 0.045 0.000 1.213 180 R HN 0.611 nan 8.270 nan 0.000 0.468 181 V N 2.813 122.749 119.914 0.037 0.000 2.405 181 V HA 0.142 4.262 4.120 -0.000 0.000 0.264 181 V C 0.641 176.754 176.094 0.033 0.000 1.048 181 V CA 0.078 62.397 62.300 0.032 0.000 0.966 181 V CB 0.524 32.361 31.823 0.023 0.000 1.015 181 V HN 0.935 nan 8.190 nan 0.000 0.477 182 T N 3.275 117.854 114.554 0.042 0.000 2.889 182 T HA 0.492 4.842 4.350 -0.000 0.000 0.278 182 T C -1.736 172.982 174.700 0.030 0.000 0.995 182 T CA -1.921 60.208 62.100 0.048 0.000 0.966 182 T CB 1.519 70.434 68.868 0.079 0.000 1.237 182 T HN 0.309 nan 8.240 nan 0.000 0.591 183 P HA -0.017 nan 4.420 nan 0.000 0.218 183 P C 0.792 177.984 177.300 -0.180 0.000 1.148 183 P CA 1.242 64.287 63.100 -0.091 0.000 0.822 183 P CB -0.084 31.541 31.700 -0.123 0.000 0.784 184 H N -2.312 116.763 119.070 0.008 0.000 2.563 184 H HA 0.379 4.935 4.556 -0.000 0.000 0.264 184 H C 1.255 176.588 175.328 0.009 0.000 0.957 184 H CA 0.879 56.932 56.048 0.008 0.000 1.173 184 H CB 0.187 29.954 29.762 0.008 0.000 1.420 184 H HN 0.147 nan 8.280 nan 0.000 0.551 185 G N -0.219 108.640 108.800 0.099 0.000 2.350 185 G HA2 0.001 3.961 3.960 -0.000 0.000 0.282 185 G HA3 0.001 3.961 3.960 -0.000 0.000 0.282 185 G C -1.834 173.098 174.900 0.054 0.000 1.314 185 G CA -0.977 44.161 45.100 0.064 0.000 0.915 185 G HN 0.101 nan 8.290 nan 0.000 0.499 186 L N 1.746 122.994 121.223 0.042 0.000 2.385 186 L HA 0.556 4.896 4.340 -0.000 0.000 0.285 186 L C 0.421 177.314 176.870 0.039 0.000 1.125 186 L CA -0.029 54.834 54.840 0.037 0.000 0.890 186 L CB -0.450 41.627 42.059 0.030 0.000 1.251 186 L HN 0.512 nan 8.230 nan 0.000 0.445 187 E N 3.560 123.786 120.200 0.043 0.000 2.227 187 E HA 0.286 4.636 4.350 -0.000 0.000 0.268 187 E C -0.852 175.772 176.600 0.039 0.000 0.990 187 E CA -1.002 55.421 56.400 0.039 0.000 0.856 187 E CB 1.718 31.443 29.700 0.040 0.000 1.159 187 E HN 0.329 nan 8.360 nan 0.000 0.401 188 K N 2.047 122.468 120.400 0.035 0.000 2.268 188 K HA 0.281 4.601 4.320 -0.000 0.000 0.276 188 K C -1.289 175.336 176.600 0.042 0.000 1.080 188 K CA -0.273 56.038 56.287 0.040 0.000 0.910 188 K CB 0.612 33.131 32.500 0.032 0.000 1.163 188 K HN 0.190 nan 8.250 nan 0.000 0.465 189 V N 6.630 126.576 119.914 0.053 0.000 2.581 189 V HA 0.399 4.519 4.120 -0.000 0.000 0.303 189 V C -2.096 174.037 176.094 0.066 0.000 1.041 189 V CA -2.213 60.116 62.300 0.049 0.000 0.907 189 V CB 1.673 33.521 31.823 0.042 0.000 0.994 189 V HN 0.841 nan 8.190 nan 0.000 0.442 190 P HA 0.210 nan 4.420 nan 0.000 0.268 190 P C -0.200 177.139 177.300 0.065 0.000 1.204 190 P CA 0.406 63.548 63.100 0.070 0.000 0.768 190 P CB 0.919 32.647 31.700 0.047 0.000 0.842 191 G N 2.583 111.458 108.800 0.124 0.000 2.630 191 G HA2 0.659 4.619 3.960 -0.000 0.000 0.296 191 G HA3 0.659 4.619 3.960 -0.000 0.000 0.296 191 G C -1.319 173.558 174.900 -0.039 0.000 1.285 191 G CA -0.645 44.450 45.100 -0.008 0.000 0.958 191 G HN 0.370 nan 8.290 nan 0.000 0.479 192 I N 0.282 120.644 120.570 -0.347 0.000 2.436 192 I HA 0.530 4.700 4.170 -0.000 0.000 0.289 192 I C -1.248 174.604 176.117 -0.442 0.000 1.010 192 I CA -0.578 60.618 61.300 -0.173 0.000 1.098 192 I CB 1.431 39.373 38.000 -0.097 0.000 1.266 192 I HN 0.254 nan 8.210 nan 0.000 0.434 193 F N 4.922 124.898 119.950 0.043 0.000 2.588 193 F HA 0.523 5.050 4.527 -0.000 0.000 0.314 193 F C 0.406 176.250 175.800 0.073 0.000 1.069 193 F CA -0.793 57.231 58.000 0.040 0.000 0.931 193 F CB 1.666 40.682 39.000 0.027 0.000 1.260 193 F HN 0.157 nan 8.300 nan 0.000 0.465 194 I N 1.919 122.635 120.570 0.243 0.000 2.452 194 I HA 0.064 4.234 4.170 -0.000 0.000 0.287 194 I C 0.883 177.106 176.117 0.176 0.000 1.079 194 I CA 0.298 61.717 61.300 0.198 0.000 1.387 194 I CB 1.115 39.154 38.000 0.064 0.000 1.404 194 I HN 0.806 nan 8.210 nan 0.000 0.522 195 S N 6.351 122.158 115.700 0.179 0.000 2.505 195 S HA 0.250 4.720 4.470 -0.000 0.000 0.216 195 S C 0.589 175.221 174.600 0.054 0.000 1.018 195 S CA -0.347 57.927 58.200 0.123 0.000 0.911 195 S CB 0.567 63.863 63.200 0.160 0.000 0.818 195 S HN 0.755 nan 8.310 nan 0.000 0.497 196 R N -0.370 120.128 120.500 -0.003 0.000 2.739 196 R HA 0.489 4.829 4.340 -0.000 0.000 0.266 196 R C -2.394 173.761 176.300 -0.243 0.000 1.044 196 R CA -0.616 55.388 56.100 -0.160 0.000 0.885 196 R CB 0.777 30.916 30.300 -0.268 0.000 1.260 196 R HN 0.283 nan 8.270 nan 0.000 0.477 197 L N 2.866 123.967 121.223 -0.202 0.000 2.365 197 L HA 0.548 4.888 4.340 -0.000 0.000 0.273 197 L C -0.207 176.557 176.870 -0.175 0.000 1.000 197 L CA -1.293 53.468 54.840 -0.132 0.000 0.819 197 L CB 2.160 44.187 42.059 -0.053 0.000 1.284 197 L HN 0.290 nan 8.230 nan 0.000 0.418 198 V N 3.085 122.920 119.914 -0.132 0.000 2.555 198 V HA 0.145 4.265 4.120 -0.000 0.000 0.286 198 V C -2.017 174.060 176.094 -0.028 0.000 1.044 198 V CA -1.325 60.931 62.300 -0.074 0.000 1.026 198 V CB 0.641 32.467 31.823 0.004 0.000 0.981 198 V HN 0.601 nan 8.190 nan 0.000 0.480 199 P HA 0.225 nan 4.420 nan 0.000 0.267 199 P C 0.936 178.234 177.300 -0.003 0.000 1.209 199 P CA 1.199 64.291 63.100 -0.013 0.000 0.763 199 P CB 0.570 32.264 31.700 -0.009 0.000 0.816 200 G N 2.320 111.117 108.800 -0.004 0.000 2.184 200 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.264 200 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.264 200 G C 0.672 175.574 174.900 0.004 0.000 0.975 200 G CA -0.115 44.983 45.100 -0.003 0.000 0.642 200 G HN 0.871 nan 8.290 nan 0.000 0.536 201 G N -0.939 107.868 108.800 0.012 0.000 2.651 201 G HA2 0.536 4.496 3.960 -0.000 0.000 0.260 201 G HA3 0.536 4.496 3.960 -0.000 0.000 0.260 201 G C 1.175 176.096 174.900 0.035 0.000 1.216 201 G CA 0.170 45.288 45.100 0.030 0.000 0.913 201 G HN 0.888 nan 8.290 nan 0.000 0.535 202 L N 1.251 122.508 121.223 0.056 0.000 1.976 202 L HA -0.017 4.323 4.340 -0.000 0.000 0.209 202 L C 3.032 179.940 176.870 0.063 0.000 1.071 202 L CA 2.954 57.829 54.840 0.059 0.000 0.746 202 L CB -1.037 41.070 42.059 0.080 0.000 0.890 202 L HN 0.593 nan 8.230 nan 0.000 0.432 203 A N -0.853 122.034 122.820 0.112 0.000 1.873 203 A HA -0.359 3.961 4.320 -0.000 0.000 0.218 203 A C 2.356 179.947 177.584 0.011 0.000 1.193 203 A CA 2.291 54.374 52.037 0.076 0.000 0.629 203 A CB -1.028 18.065 19.000 0.155 0.000 0.826 203 A HN 0.729 nan 8.150 nan 0.000 0.447 204 Q N 0.279 120.090 119.800 0.017 0.000 2.096 204 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 204 Q C 2.185 178.180 176.000 -0.009 0.000 0.982 204 Q CA 2.628 58.427 55.803 -0.007 0.000 0.850 204 Q CB -0.291 28.443 28.738 -0.008 0.000 0.901 204 Q HN 0.789 nan 8.270 nan 0.000 0.422 205 S N -0.292 115.407 115.700 -0.001 0.000 2.400 205 S HA -0.177 4.293 4.470 -0.000 0.000 0.232 205 S C 2.047 176.641 174.600 -0.009 0.000 1.025 205 S CA 1.644 59.840 58.200 -0.006 0.000 0.993 205 S CB -1.007 62.190 63.200 -0.005 0.000 0.808 205 S HN 0.657 nan 8.310 nan 0.000 0.478 206 T N -1.989 112.560 114.554 -0.009 0.000 2.857 206 T HA 0.313 4.663 4.350 -0.000 0.000 0.266 206 T C 1.908 176.595 174.700 -0.021 0.000 1.048 206 T CA 1.321 63.413 62.100 -0.014 0.000 1.139 206 T CB -1.126 67.733 68.868 -0.015 0.000 0.874 206 T HN 1.384 nan 8.240 nan 0.000 0.455 207 G N 1.069 109.852 108.800 -0.028 0.000 2.179 207 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.260 207 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.260 207 G C 0.639 175.514 174.900 -0.041 0.000 0.977 207 G CA 0.389 45.471 45.100 -0.031 0.000 0.641 207 G HN 0.589 nan 8.290 nan 0.000 0.533 208 L N -0.366 120.825 121.223 -0.053 0.000 2.607 208 L HA 0.504 4.844 4.340 -0.000 0.000 0.228 208 L C 0.716 177.524 176.870 -0.103 0.000 1.123 208 L CA 0.294 55.095 54.840 -0.064 0.000 0.890 208 L CB 0.204 42.230 42.059 -0.055 0.000 1.103 208 L HN 0.177 nan 8.230 nan 0.000 0.468 209 L N -0.131 121.013 121.223 -0.131 0.000 2.464 209 L HA 0.778 5.118 4.340 -0.000 0.000 0.266 209 L C -0.653 176.130 176.870 -0.146 0.000 0.965 209 L CA -0.426 54.297 54.840 -0.196 0.000 0.833 209 L CB 2.087 43.917 42.059 -0.382 0.000 1.296 209 L HN -0.130 nan 8.230 nan 0.000 0.405 210 A N 2.347 125.100 122.820 -0.112 0.000 2.469 210 A HA 0.798 5.118 4.320 -0.000 0.000 0.299 210 A C -0.592 176.965 177.584 -0.044 0.000 1.098 210 A CA -0.628 51.369 52.037 -0.067 0.000 0.737 210 A CB 1.783 20.758 19.000 -0.042 0.000 1.312 210 A HN 0.328 nan 8.150 nan 0.000 0.414 211 V N 1.775 121.675 119.914 -0.023 0.000 2.720 211 V HA 0.024 4.144 4.120 -0.000 0.000 0.307 211 V C 1.244 177.355 176.094 0.029 0.000 1.071 211 V CA 1.975 64.278 62.300 0.006 0.000 1.199 211 V CB 0.100 31.922 31.823 -0.003 0.000 0.900 211 V HN 1.182 nan 8.190 nan 0.000 0.494 212 N N 0.664 119.410 118.700 0.076 0.000 2.980 212 N HA -0.144 4.596 4.740 -0.000 0.000 0.213 212 N C -0.201 175.439 175.510 0.215 0.000 0.892 212 N CA 1.075 54.203 53.050 0.130 0.000 1.025 212 N CB -0.649 37.869 38.487 0.051 0.000 1.030 212 N HN 0.849 nan 8.380 nan 0.000 0.585 213 D N 1.552 122.018 120.400 0.109 0.000 2.455 213 D HA 0.049 4.689 4.640 -0.000 0.000 0.241 213 D C 0.434 176.773 176.300 0.065 0.000 1.138 213 D CA 0.473 54.506 54.000 0.056 0.000 0.877 213 D CB 0.606 41.385 40.800 -0.036 0.000 1.187 213 D HN 0.260 nan 8.370 nan 0.000 0.451 214 E N 1.118 121.292 120.200 -0.044 0.000 2.301 214 E HA 0.288 4.638 4.350 -0.000 0.000 0.275 214 E C -0.977 175.442 176.600 -0.302 0.000 1.030 214 E CA -0.764 55.404 56.400 -0.387 0.000 0.852 214 E CB 0.871 30.273 29.700 -0.497 0.000 1.060 214 E HN 0.085 nan 8.360 nan 0.000 0.401 215 V N 6.518 126.242 119.914 -0.317 0.000 2.432 215 V HA 0.119 4.239 4.120 -0.000 0.000 0.275 215 V C 0.910 176.881 176.094 -0.205 0.000 1.043 215 V CA -0.162 62.026 62.300 -0.187 0.000 0.925 215 V CB 1.141 32.915 31.823 -0.082 0.000 0.985 215 V HN 0.792 nan 8.190 nan 0.000 0.466 216 L N 2.558 123.675 121.223 -0.177 0.000 2.577 216 L HA 0.481 4.821 4.340 -0.000 0.000 0.225 216 L C 0.749 177.561 176.870 -0.098 0.000 1.053 216 L CA 0.422 55.163 54.840 -0.165 0.000 0.866 216 L CB 0.577 42.493 42.059 -0.239 0.000 1.132 216 L HN 0.730 nan 8.230 nan 0.000 0.486 217 E N -0.068 120.088 120.200 -0.075 0.000 2.372 217 E HA 0.462 4.812 4.350 -0.000 0.000 0.279 217 E C -1.806 174.784 176.600 -0.016 0.000 0.946 217 E CA -0.433 55.944 56.400 -0.038 0.000 0.769 217 E CB 3.064 32.747 29.700 -0.030 0.000 1.230 217 E HN -0.245 nan 8.360 nan 0.000 0.442 218 V N 3.982 123.895 119.914 -0.002 0.000 2.482 218 V HA 0.256 4.376 4.120 -0.000 0.000 0.295 218 V C -0.718 175.383 176.094 0.011 0.000 1.026 218 V CA -0.841 61.468 62.300 0.014 0.000 0.856 218 V CB 1.142 32.979 31.823 0.024 0.000 1.001 218 V HN 0.929 nan 8.190 nan 0.000 0.424 219 N N 4.195 122.903 118.700 0.014 0.000 2.686 219 N HA -0.198 4.542 4.740 -0.000 0.000 0.261 219 N C 1.152 176.667 175.510 0.008 0.000 1.001 219 N CA 1.466 54.523 53.050 0.012 0.000 0.764 219 N CB -0.862 37.633 38.487 0.013 0.000 0.898 219 N HN 1.471 nan 8.380 nan 0.000 0.544 220 G N -2.170 106.634 108.800 0.007 0.000 2.179 220 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 220 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 220 G C -0.050 174.853 174.900 0.004 0.000 0.977 220 G CA 0.422 45.525 45.100 0.006 0.000 0.641 220 G HN 0.437 nan 8.290 nan 0.000 0.533 221 I N 1.961 122.532 120.570 0.002 0.000 2.355 221 I HA 0.358 4.528 4.170 -0.000 0.000 0.288 221 I C 0.401 176.515 176.117 -0.005 0.000 0.999 221 I CA -1.338 59.962 61.300 -0.000 0.000 1.163 221 I CB 1.484 39.484 38.000 0.000 0.000 1.316 221 I HN 0.155 nan 8.210 nan 0.000 0.454 222 E N 4.254 124.450 120.200 -0.007 0.000 2.392 222 E HA 0.078 4.428 4.350 -0.000 0.000 0.264 222 E C 0.973 177.563 176.600 -0.018 0.000 1.024 222 E CA -0.072 56.319 56.400 -0.015 0.000 0.903 222 E CB 1.618 31.311 29.700 -0.011 0.000 0.963 222 E HN 0.573 nan 8.360 nan 0.000 0.432 223 V N -0.302 119.594 119.914 -0.030 0.000 3.623 223 V HA -0.023 4.097 4.120 -0.000 0.000 0.271 223 V C 0.739 176.817 176.094 -0.026 0.000 1.248 223 V CA 0.193 62.476 62.300 -0.029 0.000 1.156 223 V CB -0.233 31.566 31.823 -0.040 0.000 0.870 223 V HN 0.500 nan 8.190 nan 0.000 0.453 224 S N 0.954 116.639 115.700 -0.025 0.000 2.488 224 S HA 0.557 5.027 4.470 -0.000 0.000 0.278 224 S C 1.154 175.750 174.600 -0.007 0.000 1.259 224 S CA 0.512 58.703 58.200 -0.016 0.000 1.061 224 S CB 0.310 63.503 63.200 -0.012 0.000 0.910 224 S HN 2.071 nan 8.310 nan 0.000 0.491 225 G N 2.079 110.877 108.800 -0.003 0.000 2.159 225 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.227 225 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.227 225 G C -0.206 174.694 174.900 -0.000 0.000 0.986 225 G CA -0.208 44.893 45.100 0.001 0.000 0.651 225 G HN 0.723 nan 8.290 nan 0.000 0.523 226 K N 1.096 121.495 120.400 -0.002 0.000 2.259 226 K HA 0.673 4.993 4.320 -0.000 0.000 0.252 226 K C 0.613 177.214 176.600 0.001 0.000 0.936 226 K CA 0.011 56.297 56.287 -0.002 0.000 0.810 226 K CB 1.887 34.385 32.500 -0.004 0.000 1.143 226 K HN 0.528 nan 8.250 nan 0.000 0.427 227 S N 1.105 116.807 115.700 0.003 0.000 2.624 227 S HA 0.107 4.577 4.470 -0.000 0.000 0.263 227 S C 1.293 175.897 174.600 0.008 0.000 1.287 227 S CA -0.619 57.586 58.200 0.007 0.000 0.990 227 S CB 0.618 63.821 63.200 0.005 0.000 0.950 227 S HN 0.557 nan 8.310 nan 0.000 0.561 228 L N 0.787 122.018 121.223 0.015 0.000 2.012 228 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 228 L C 1.891 178.765 176.870 0.007 0.000 1.073 228 L CA 2.091 56.943 54.840 0.019 0.000 0.748 228 L CB -1.206 40.871 42.059 0.030 0.000 0.891 228 L HN 0.772 nan 8.230 nan 0.000 0.431 229 D N -0.784 119.616 120.400 0.000 0.000 2.149 229 D HA -0.225 4.415 4.640 -0.000 0.000 0.198 229 D C 2.173 178.466 176.300 -0.011 0.000 0.990 229 D CA 1.396 55.390 54.000 -0.010 0.000 0.839 229 D CB -0.051 40.743 40.800 -0.011 0.000 0.948 229 D HN 0.571 nan 8.370 nan 0.000 0.460 230 Q N 0.094 119.891 119.800 -0.006 0.000 2.079 230 Q HA -0.083 4.256 4.340 -0.000 0.000 0.200 230 Q C 2.439 178.436 176.000 -0.005 0.000 0.974 230 Q CA 0.754 56.554 55.803 -0.006 0.000 0.840 230 Q CB 0.118 28.854 28.738 -0.004 0.000 0.898 230 Q HN 0.151 nan 8.270 nan 0.000 0.430 231 V N 0.501 120.414 119.914 -0.001 0.000 2.358 231 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 231 V C 2.161 178.255 176.094 0.000 0.000 1.047 231 V CA 2.080 64.382 62.300 0.004 0.000 1.035 231 V CB -0.801 31.027 31.823 0.010 0.000 0.658 231 V HN 0.428 nan 8.190 nan 0.000 0.452 232 T N -0.227 114.322 114.554 -0.009 0.000 2.684 232 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 232 T C 1.669 176.347 174.700 -0.037 0.000 1.036 232 T CA 1.787 63.868 62.100 -0.031 0.000 1.148 232 T CB -0.398 68.446 68.868 -0.040 0.000 0.863 232 T HN 0.471 nan 8.240 nan 0.000 0.436 233 D N 1.021 121.405 120.400 -0.027 0.000 2.117 233 D HA -0.033 4.607 4.640 -0.000 0.000 0.197 233 D C 2.102 178.391 176.300 -0.019 0.000 0.987 233 D CA 1.011 54.996 54.000 -0.025 0.000 0.829 233 D CB -0.367 40.421 40.800 -0.019 0.000 0.961 233 D HN 0.386 nan 8.370 nan 0.000 0.460 234 M N -0.382 119.212 119.600 -0.011 0.000 2.149 234 M HA -0.151 4.329 4.480 -0.000 0.000 0.261 234 M C 2.318 178.618 176.300 -0.001 0.000 1.064 234 M CA 1.323 56.621 55.300 -0.003 0.000 1.102 234 M CB -0.219 32.382 32.600 0.002 0.000 1.369 234 M HN 0.008 nan 8.290 nan 0.000 0.408 235 M N -0.347 119.251 119.600 -0.004 0.000 2.200 235 M HA -0.118 4.361 4.480 -0.000 0.000 0.265 235 M C 2.028 178.313 176.300 -0.025 0.000 1.066 235 M CA 1.366 56.664 55.300 -0.004 0.000 1.127 235 M CB -0.233 32.357 32.600 -0.018 0.000 1.379 235 M HN 0.248 nan 8.290 nan 0.000 0.420 236 I N -0.128 120.418 120.570 -0.039 0.000 2.315 236 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 236 I C 2.586 178.689 176.117 -0.022 0.000 1.117 236 I CA 0.997 62.273 61.300 -0.040 0.000 1.404 236 I CB -0.460 37.514 38.000 -0.044 0.000 1.071 236 I HN 0.227 nan 8.210 nan 0.000 0.419 237 A N 0.642 123.452 122.820 -0.016 0.000 1.969 237 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 237 A C 1.855 179.437 177.584 -0.004 0.000 1.169 237 A CA 1.380 53.411 52.037 -0.010 0.000 0.635 237 A CB -0.377 18.618 19.000 -0.008 0.000 0.810 237 A HN 0.428 nan 8.150 nan 0.000 0.445 238 N N -0.533 118.168 118.700 0.001 0.000 2.236 238 N HA 0.022 4.762 4.740 -0.000 0.000 0.196 238 N C 1.334 176.852 175.510 0.013 0.000 1.114 238 N CA 0.640 53.695 53.050 0.009 0.000 0.859 238 N CB 0.380 38.877 38.487 0.016 0.000 0.982 238 N HN 0.372 nan 8.380 nan 0.000 0.493 239 S N 1.749 117.453 115.700 0.006 0.000 2.399 239 S HA -0.251 4.219 4.470 -0.000 0.000 0.235 239 S C 2.023 176.631 174.600 0.013 0.000 1.063 239 S CA 1.662 59.866 58.200 0.007 0.000 1.070 239 S CB 0.040 63.235 63.200 -0.009 0.000 0.904 239 S HN 0.303 nan 8.310 nan 0.000 0.456 240 R N 1.530 122.033 120.500 0.004 0.000 2.115 240 R HA 0.150 4.490 4.340 -0.000 0.000 0.230 240 R C 0.644 176.947 176.300 0.005 0.000 1.111 240 R CA 1.516 57.616 56.100 -0.000 0.000 0.976 240 R CB -0.219 30.075 30.300 -0.009 0.000 0.870 240 R HN 0.522 nan 8.270 nan 0.000 0.445 241 N N -0.207 118.500 118.700 0.011 0.000 2.707 241 N HA 0.153 4.893 4.740 -0.000 0.000 0.249 241 N C -1.960 173.563 175.510 0.022 0.000 1.299 241 N CA -0.414 52.645 53.050 0.014 0.000 0.769 241 N CB 0.417 38.909 38.487 0.009 0.000 1.236 241 N HN -0.039 nan 8.380 nan 0.000 0.524 242 L N 3.856 125.100 121.223 0.035 0.000 2.289 242 L HA 0.553 4.893 4.340 -0.000 0.000 0.285 242 L C -0.813 176.082 176.870 0.043 0.000 1.049 242 L CA -0.374 54.494 54.840 0.047 0.000 0.804 242 L CB 1.161 43.267 42.059 0.079 0.000 1.195 242 L HN 0.425 nan 8.230 nan 0.000 0.428 243 I N 7.639 128.231 120.570 0.036 0.000 2.466 243 I HA 0.373 4.543 4.170 -0.000 0.000 0.279 243 I C -1.416 174.715 176.117 0.024 0.000 1.033 243 I CA -0.427 60.888 61.300 0.025 0.000 1.123 243 I CB 1.178 39.189 38.000 0.018 0.000 1.237 243 I HN 0.675 nan 8.210 nan 0.000 0.460 244 I N 7.106 127.689 120.570 0.021 0.000 2.406 244 I HA 0.415 4.585 4.170 -0.000 0.000 0.290 244 I C -0.674 175.428 176.117 -0.024 0.000 0.999 244 I CA -0.121 61.185 61.300 0.011 0.000 1.124 244 I CB 1.769 39.795 38.000 0.043 0.000 1.289 244 I HN 0.449 nan 8.210 nan 0.000 0.441 245 T N 7.456 121.987 114.554 -0.038 0.000 2.767 245 T HA 0.517 4.867 4.350 -0.000 0.000 0.284 245 T C -0.162 174.467 174.700 -0.118 0.000 0.973 245 T CA -0.465 61.598 62.100 -0.063 0.000 0.996 245 T CB 1.269 70.106 68.868 -0.052 0.000 0.927 245 T HN 0.491 nan 8.240 nan 0.000 0.456 246 V N 1.407 121.243 119.914 -0.130 0.000 3.126 246 V HA 0.750 4.870 4.120 -0.000 0.000 0.314 246 V C -0.461 175.522 176.094 -0.185 0.000 1.138 246 V CA -1.636 60.565 62.300 -0.165 0.000 1.034 246 V CB 2.110 33.852 31.823 -0.135 0.000 1.075 246 V HN 0.799 nan 8.190 nan 0.000 0.442 247 R N 1.830 122.223 120.500 -0.178 0.000 2.312 247 R HA 0.512 4.852 4.340 -0.000 0.000 0.310 247 R C -2.806 173.477 176.300 -0.029 0.000 1.064 247 R CA -1.873 54.165 56.100 -0.104 0.000 0.983 247 R CB 1.349 31.575 30.300 -0.123 0.000 1.139 247 R HN 0.614 nan 8.270 nan 0.000 0.536 248 P HA -0.082 nan 4.420 nan 0.000 0.264 248 P C -0.830 176.487 177.300 0.029 0.000 1.179 248 P CA 0.321 63.423 63.100 0.002 0.000 0.763 248 P CB 0.853 32.554 31.700 0.002 0.000 0.806 249 A N 3.612 126.453 122.820 0.035 0.000 2.351 249 A HA 0.259 4.579 4.320 -0.000 0.000 0.257 249 A C 0.044 177.644 177.584 0.026 0.000 1.087 249 A CA -0.362 51.703 52.037 0.047 0.000 0.798 249 A CB -0.104 18.928 19.000 0.052 0.000 1.033 249 A HN 0.603 nan 8.150 nan 0.000 0.488 250 N N 0.957 119.672 118.700 0.025 0.000 2.426 250 N HA 0.348 5.088 4.740 -0.000 0.000 0.275 250 N C -0.984 174.531 175.510 0.009 0.000 1.019 250 N CA -0.300 52.760 53.050 0.016 0.000 0.941 250 N CB 1.109 39.607 38.487 0.018 0.000 1.123 250 N HN 0.674 nan 8.380 nan 0.000 0.486 251 Q N 1.855 121.657 119.800 0.005 0.000 2.288 251 Q HA 0.191 4.531 4.340 -0.000 0.000 0.258 251 Q C -0.293 175.707 176.000 0.001 0.000 0.957 251 Q CA -0.206 55.597 55.803 0.001 0.000 0.919 251 Q CB 1.210 29.947 28.738 -0.002 0.000 1.185 251 Q HN 0.294 nan 8.270 nan 0.000 0.408 252 R N 2.314 122.814 120.500 -0.000 0.000 2.538 252 R HA 0.022 4.362 4.340 -0.000 0.000 0.282 252 R C 0.096 176.396 176.300 -0.001 0.000 1.009 252 R CA 0.100 56.200 56.100 -0.000 0.000 1.063 252 R CB 0.295 30.594 30.300 -0.002 0.000 0.945 252 R HN 0.586 nan 8.270 nan 0.000 0.414 253 N N 0.000 118.700 118.700 -0.000 0.000 1.763 253 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 253 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 253 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 253 N HN 0.000 nan 8.380 nan 0.000 0.667