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 1ido_1_A DATA FIRST_RESID 132 DATA SEQUENCE DSDIAFLIDG SGSIIPHDFR RMKEFVSTVM EQLKKSKTLF SLMQYSEEFR DATA SEQUENCE IHFTFKEFQN NPNPRSLVKP ITQLLGRTHT ATGIRKVVRE LFNITNGARK DATA SEQUENCE NAFKILVVIT DGEKFGDPLG YEDVIPEADR EGVIRYVIGV GDAFRSEKSR DATA SEQUENCE QELNTIASKP PRDHVFQVNN FEALKTIQNQ LREK 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 132 D HA 0.000 nan 4.640 nan 0.000 0.175 132 D C 0.000 176.359 176.300 0.098 0.000 2.045 132 D CA 0.000 54.037 54.000 0.061 0.000 0.868 132 D CB 0.000 40.888 40.800 0.147 0.000 0.688 133 S N 0.430 116.147 115.700 0.029 0.000 2.538 133 S HA 0.572 5.021 4.470 -0.035 0.000 0.288 133 S C -1.488 173.018 174.600 -0.156 0.000 1.108 133 S CA -0.726 57.475 58.200 0.000 0.000 0.971 133 S CB 2.209 65.407 63.200 -0.003 0.000 1.041 133 S HN 0.039 nan 8.310 nan 0.000 0.483 134 D N 2.295 122.596 120.400 -0.164 0.000 2.441 134 D HA 0.436 5.055 4.640 -0.035 0.000 0.231 134 D C -0.674 175.650 176.300 0.040 0.000 1.073 134 D CA -0.137 53.631 54.000 -0.387 0.000 0.850 134 D CB 0.909 41.306 40.800 -0.670 0.000 1.062 134 D HN 0.370 nan 8.370 nan 0.000 0.524 135 I N 1.837 122.433 120.570 0.044 0.000 2.355 135 I HA 0.478 4.627 4.170 -0.035 0.000 0.288 135 I C 0.227 176.424 176.117 0.132 0.000 0.999 135 I CA -0.771 60.569 61.300 0.066 0.000 1.163 135 I CB 1.564 39.451 38.000 -0.189 0.000 1.316 135 I HN 0.233 nan 8.210 nan 0.000 0.454 136 A N 6.692 129.560 122.820 0.080 0.000 2.312 136 A HA 0.827 5.126 4.320 -0.035 0.000 0.328 136 A C -1.042 176.372 177.584 -0.283 0.000 1.158 136 A CA -0.283 51.653 52.037 -0.169 0.000 0.821 136 A CB 0.541 19.358 19.000 -0.305 0.000 1.170 136 A HN 0.529 nan 8.150 nan 0.000 0.490 137 F N 0.964 120.931 119.950 0.028 0.000 2.469 137 F HA 0.543 5.048 4.527 -0.038 0.000 0.332 137 F C -0.169 175.666 175.800 0.058 0.000 1.103 137 F CA -0.670 57.376 58.000 0.077 0.000 0.979 137 F CB 2.061 41.090 39.000 0.048 0.000 1.137 137 F HN 0.364 nan 8.300 nan 0.000 0.463 138 L N 6.372 127.777 121.223 0.303 0.000 2.324 138 L HA 0.572 4.891 4.340 -0.035 0.000 0.274 138 L C -0.622 176.488 176.870 0.400 0.000 1.012 138 L CA -0.599 54.426 54.840 0.309 0.000 0.859 138 L CB 0.523 42.718 42.059 0.228 0.000 1.224 138 L HN 0.521 nan 8.230 nan 0.000 0.429 139 I N 0.454 121.242 120.570 0.363 0.000 2.359 139 I HA 0.492 4.641 4.170 -0.035 0.000 0.294 139 I C -0.430 175.758 176.117 0.117 0.000 0.987 139 I CA -0.606 60.840 61.300 0.244 0.000 1.225 139 I CB 1.525 39.567 38.000 0.071 0.000 1.366 139 I HN 0.442 nan 8.210 nan 0.000 0.466 140 D N 5.094 125.478 120.400 -0.026 0.000 2.338 140 D HA 0.243 4.862 4.640 -0.035 0.000 0.255 140 D C 0.780 176.987 176.300 -0.156 0.000 1.237 140 D CA -0.007 53.694 54.000 -0.497 0.000 0.883 140 D CB 1.507 42.216 40.800 -0.152 0.000 1.087 140 D HN 0.864 nan 8.370 nan 0.000 0.485 141 G N 2.375 111.014 108.800 -0.267 0.000 3.575 141 G HA2 0.078 4.017 3.960 -0.035 0.000 0.273 141 G HA3 0.078 4.017 3.960 -0.035 0.000 0.273 141 G C 0.534 175.280 174.900 -0.256 0.000 1.053 141 G CA -0.058 44.949 45.100 -0.156 0.000 0.803 141 G HN 0.505 nan 8.290 nan 0.000 0.528 142 S N -0.690 114.872 115.700 -0.230 0.000 2.576 142 S HA 0.357 4.805 4.470 -0.035 0.000 0.272 142 S C 1.795 176.335 174.600 -0.100 0.000 1.352 142 S CA 0.318 58.432 58.200 -0.143 0.000 1.021 142 S CB 1.501 64.663 63.200 -0.064 0.000 0.887 142 S HN 0.286 nan 8.310 nan 0.000 0.542 143 G N 0.909 109.669 108.800 -0.068 0.000 2.479 143 G HA2 -0.211 3.728 3.960 -0.035 0.000 0.220 143 G HA3 -0.211 3.728 3.960 -0.035 0.000 0.220 143 G C 1.524 176.406 174.900 -0.030 0.000 1.115 143 G CA 0.866 45.933 45.100 -0.055 0.000 0.757 143 G HN 1.086 nan 8.290 nan 0.000 0.560 144 S N -0.015 115.679 115.700 -0.010 0.000 2.481 144 S HA 0.134 4.583 4.470 -0.035 0.000 0.231 144 S C 1.063 175.666 174.600 0.005 0.000 0.996 144 S CA -0.055 58.142 58.200 -0.005 0.000 0.942 144 S CB -0.028 63.172 63.200 0.000 0.000 0.768 144 S HN 0.074 nan 8.310 nan 0.000 0.520 145 I N 3.093 123.665 120.570 0.004 0.000 2.406 145 I HA 0.267 4.416 4.170 -0.035 0.000 0.293 145 I C 0.097 176.237 176.117 0.038 0.000 1.101 145 I CA -1.199 60.124 61.300 0.039 0.000 1.334 145 I CB -0.795 37.246 38.000 0.069 0.000 1.421 145 I HN 0.181 nan 8.210 nan 0.000 0.513 146 I N 10.307 130.912 120.570 0.058 0.000 2.752 146 I HA 0.019 4.168 4.170 -0.035 0.000 0.287 146 I C -1.030 175.152 176.117 0.109 0.000 1.188 146 I CA -1.022 60.317 61.300 0.065 0.000 1.427 146 I CB 0.090 38.129 38.000 0.066 0.000 1.365 146 I HN 0.397 nan 8.210 nan 0.000 0.585 147 P HA -0.248 nan 4.420 nan 0.000 0.216 147 P C 1.674 179.079 177.300 0.175 0.000 1.154 147 P CA 1.506 64.677 63.100 0.119 0.000 0.865 147 P CB -0.041 31.705 31.700 0.076 0.000 0.789 148 H N -0.470 118.644 119.070 0.073 0.000 2.387 148 H HA -0.129 4.406 4.556 -0.036 0.000 0.299 148 H C 1.239 176.610 175.328 0.072 0.000 1.099 148 H CA 1.731 57.818 56.048 0.066 0.000 1.315 148 H CB -0.185 29.607 29.762 0.050 0.000 1.380 148 H HN 0.060 nan 8.280 nan 0.000 0.513 149 D N -0.278 120.251 120.400 0.215 0.000 2.194 149 D HA -0.111 4.507 4.640 -0.035 0.000 0.204 149 D C 1.981 178.349 176.300 0.113 0.000 0.964 149 D CA 0.338 54.426 54.000 0.146 0.000 0.846 149 D CB -0.595 40.283 40.800 0.131 0.000 0.962 149 D HN 0.294 nan 8.370 nan 0.000 0.490 150 F N 1.706 121.655 119.950 -0.002 0.000 2.186 150 F HA -0.062 4.447 4.527 -0.029 0.000 0.299 150 F C 2.358 178.134 175.800 -0.041 0.000 1.090 150 F CA 1.112 59.095 58.000 -0.028 0.000 1.307 150 F CB 0.032 39.011 39.000 -0.034 0.000 1.019 150 F HN -0.230 nan 8.300 nan 0.000 0.489 151 R N 0.076 120.590 120.500 0.024 0.000 2.081 151 R HA -0.146 4.173 4.340 -0.035 0.000 0.235 151 R C 2.407 178.624 176.300 -0.139 0.000 1.131 151 R CA 1.133 57.179 56.100 -0.090 0.000 0.960 151 R CB -0.197 30.059 30.300 -0.074 0.000 0.856 151 R HN 0.044 nan 8.270 nan 0.000 0.436 152 R N 0.412 120.855 120.500 -0.095 0.000 2.091 152 R HA -0.128 4.191 4.340 -0.035 0.000 0.238 152 R C 2.206 178.460 176.300 -0.077 0.000 1.136 152 R CA 1.849 57.914 56.100 -0.058 0.000 0.959 152 R CB -0.583 29.711 30.300 -0.009 0.000 0.856 152 R HN 0.406 nan 8.270 nan 0.000 0.437 153 M N 0.363 119.870 119.600 -0.154 0.000 2.080 153 M HA -0.193 4.266 4.480 -0.035 0.000 0.260 153 M C 2.142 178.312 176.300 -0.216 0.000 1.068 153 M CA 1.768 56.950 55.300 -0.197 0.000 1.109 153 M CB -0.308 32.107 32.600 -0.308 0.000 1.342 153 M HN 0.022 nan 8.290 nan 0.000 0.405 154 K N 0.164 120.360 120.400 -0.341 0.000 2.097 154 K HA -0.162 4.137 4.320 -0.035 0.000 0.206 154 K C 1.811 178.298 176.600 -0.187 0.000 1.049 154 K CA 1.398 57.499 56.287 -0.309 0.000 0.933 154 K CB -0.213 32.085 32.500 -0.336 0.000 0.717 154 K HN 0.458 nan 8.250 nan 0.000 0.442 155 E N 0.129 120.255 120.200 -0.123 0.000 2.077 155 E HA -0.181 4.148 4.350 -0.035 0.000 0.193 155 E C 1.795 178.360 176.600 -0.058 0.000 0.989 155 E CA 0.985 57.342 56.400 -0.072 0.000 0.800 155 E CB -0.150 29.536 29.700 -0.023 0.000 0.746 155 E HN 0.212 nan 8.360 nan 0.000 0.452 156 F N 1.045 120.889 119.950 -0.176 0.000 2.102 156 F HA -0.219 4.286 4.527 -0.036 0.000 0.298 156 F C 2.106 177.772 175.800 -0.225 0.000 1.105 156 F CA 1.084 58.980 58.000 -0.174 0.000 1.239 156 F CB -0.260 38.642 39.000 -0.163 0.000 0.991 156 F HN -0.203 nan 8.300 nan 0.000 0.474 157 V N -0.265 119.593 119.914 -0.093 0.000 2.287 157 V HA -0.333 3.765 4.120 -0.035 0.000 0.248 157 V C 2.468 178.269 176.094 -0.487 0.000 1.053 157 V CA 2.195 64.192 62.300 -0.505 0.000 1.027 157 V CB -1.071 30.328 31.823 -0.705 0.000 0.646 157 V HN 0.382 nan 8.190 nan 0.000 0.447 158 S N -0.302 115.203 115.700 -0.326 0.000 2.356 158 S HA -0.216 4.233 4.470 -0.035 0.000 0.223 158 S C 2.072 176.525 174.600 -0.245 0.000 1.032 158 S CA 2.013 60.059 58.200 -0.257 0.000 1.005 158 S CB -0.511 62.583 63.200 -0.177 0.000 0.867 158 S HN 0.701 nan 8.310 nan 0.000 0.449 159 T N 2.222 116.625 114.554 -0.251 0.000 2.746 159 T HA -0.060 4.269 4.350 -0.035 0.000 0.267 159 T C 1.966 176.504 174.700 -0.269 0.000 1.039 159 T CA 1.223 63.183 62.100 -0.233 0.000 1.142 159 T CB -0.499 68.230 68.868 -0.231 0.000 0.866 159 T HN 0.179 nan 8.240 nan 0.000 0.444 160 V N 1.799 121.486 119.914 -0.379 0.000 2.287 160 V HA -0.229 3.870 4.120 -0.035 0.000 0.248 160 V C 2.518 178.505 176.094 -0.178 0.000 1.053 160 V CA 1.845 63.985 62.300 -0.266 0.000 1.027 160 V CB -0.642 31.092 31.823 -0.149 0.000 0.646 160 V HN 0.504 nan 8.190 nan 0.000 0.447 161 M N -0.718 118.652 119.600 -0.383 0.000 2.159 161 M HA -0.224 4.235 4.480 -0.035 0.000 0.263 161 M C 2.182 178.390 176.300 -0.153 0.000 1.063 161 M CA 1.888 56.808 55.300 -0.633 0.000 1.110 161 M CB -0.524 31.611 32.600 -0.775 0.000 1.374 161 M HN 0.332 nan 8.290 nan 0.000 0.411 162 E N -0.280 119.849 120.200 -0.118 0.000 2.107 162 E HA -0.154 4.175 4.350 -0.035 0.000 0.191 162 E C 2.268 178.868 176.600 -0.001 0.000 0.982 162 E CA 0.867 57.247 56.400 -0.035 0.000 0.809 162 E CB 0.111 29.774 29.700 -0.061 0.000 0.756 162 E HN 0.371 nan 8.360 nan 0.000 0.459 163 Q N 0.156 119.939 119.800 -0.029 0.000 1.969 163 Q HA -0.033 4.286 4.340 -0.035 0.000 0.198 163 Q C 1.947 177.976 176.000 0.048 0.000 0.978 163 Q CA 0.975 56.772 55.803 -0.010 0.000 0.830 163 Q CB -0.136 28.567 28.738 -0.059 0.000 0.896 163 Q HN 0.331 nan 8.270 nan 0.000 0.431 164 L N 1.634 122.917 121.223 0.101 0.000 2.737 164 L HA 0.061 4.380 4.340 -0.035 0.000 0.246 164 L C 0.966 177.981 176.870 0.241 0.000 1.153 164 L CA 0.039 54.980 54.840 0.167 0.000 0.920 164 L CB -0.551 41.652 42.059 0.240 0.000 1.090 164 L HN -0.006 nan 8.230 nan 0.000 0.430 165 K N 2.662 123.195 120.400 0.222 0.000 2.163 165 K HA 0.038 4.337 4.320 -0.035 0.000 0.267 165 K C -0.497 176.205 176.600 0.169 0.000 1.098 165 K CA 0.212 56.653 56.287 0.256 0.000 1.062 165 K CB -0.009 32.609 32.500 0.196 0.000 1.033 165 K HN 0.198 nan 8.250 nan 0.000 0.396 166 K N 2.605 123.099 120.400 0.155 0.000 2.394 166 K HA 0.066 4.365 4.320 -0.035 0.000 0.260 166 K C 1.129 177.791 176.600 0.103 0.000 0.967 166 K CA -0.415 55.929 56.287 0.097 0.000 0.855 166 K CB 1.665 34.200 32.500 0.060 0.000 1.101 166 K HN 0.590 nan 8.250 nan 0.000 0.433 167 S N 3.276 119.033 115.700 0.094 0.000 2.502 167 S HA -0.365 4.084 4.470 -0.035 0.000 0.288 167 S C 0.872 175.528 174.600 0.094 0.000 1.186 167 S CA 1.622 59.877 58.200 0.091 0.000 1.182 167 S CB -0.546 62.691 63.200 0.063 0.000 1.135 167 S HN 0.690 nan 8.310 nan 0.000 0.442 168 K N 1.845 122.285 120.400 0.067 0.000 2.827 168 K HA 0.316 4.614 4.320 -0.035 0.000 0.222 168 K C -0.658 175.958 176.600 0.026 0.000 1.114 168 K CA 0.001 56.319 56.287 0.052 0.000 1.206 168 K CB 0.406 32.929 32.500 0.038 0.000 1.035 168 K HN 0.237 nan 8.250 nan 0.000 0.464 169 T N 1.594 116.167 114.554 0.031 0.000 2.847 169 T HA 0.410 4.739 4.350 -0.035 0.000 0.291 169 T C -0.446 174.179 174.700 -0.125 0.000 0.998 169 T CA -0.619 61.418 62.100 -0.104 0.000 0.967 169 T CB 1.035 69.807 68.868 -0.161 0.000 0.954 169 T HN 0.101 nan 8.240 nan 0.000 0.441 170 L N 2.933 124.034 121.223 -0.203 0.000 2.334 170 L HA 0.747 5.066 4.340 -0.035 0.000 0.270 170 L C -0.907 175.777 176.870 -0.310 0.000 1.018 170 L CA -1.024 53.784 54.840 -0.054 0.000 0.811 170 L CB 1.272 43.477 42.059 0.244 0.000 1.271 170 L HN 0.510 nan 8.230 nan 0.000 0.443 171 F N -0.278 119.546 119.950 -0.210 0.000 2.577 171 F HA 0.632 5.137 4.527 -0.037 0.000 0.318 171 F C 0.161 175.978 175.800 0.028 0.000 1.065 171 F CA -0.506 57.481 58.000 -0.022 0.000 0.929 171 F CB 2.288 41.134 39.000 -0.258 0.000 1.237 171 F HN 0.321 nan 8.300 nan 0.000 0.468 172 S N 2.050 117.676 115.700 -0.123 0.000 2.556 172 S HA 0.825 5.274 4.470 -0.035 0.000 0.271 172 S C -2.085 172.170 174.600 -0.574 0.000 1.135 172 S CA -0.550 57.233 58.200 -0.695 0.000 0.858 172 S CB 1.460 63.623 63.200 -1.728 0.000 1.114 172 S HN 0.711 nan 8.310 nan 0.000 0.468 173 L N 4.273 124.951 121.223 -0.908 0.000 2.455 173 L HA 0.745 5.064 4.340 -0.035 0.000 0.264 173 L C -1.177 175.535 176.870 -0.264 0.000 0.968 173 L CA -0.444 54.079 54.840 -0.527 0.000 0.827 173 L CB 1.880 43.486 42.059 -0.755 0.000 1.317 173 L HN 0.885 nan 8.230 nan 0.000 0.407 174 M N 4.563 124.149 119.600 -0.023 0.000 2.326 174 M HA 0.427 4.885 4.480 -0.035 0.000 0.306 174 M C -1.552 174.899 176.300 0.253 0.000 1.054 174 M CA -0.391 54.968 55.300 0.099 0.000 0.922 174 M CB 1.952 34.607 32.600 0.091 0.000 1.632 174 M HN 0.758 nan 8.290 nan 0.000 0.436 175 Q N 3.965 123.949 119.800 0.307 0.000 2.235 175 Q HA 0.508 4.827 4.340 -0.035 0.000 0.256 175 Q C -2.088 174.075 176.000 0.272 0.000 0.951 175 Q CA -0.610 55.383 55.803 0.317 0.000 0.890 175 Q CB 1.671 30.663 28.738 0.424 0.000 1.279 175 Q HN 0.734 nan 8.270 nan 0.000 0.444 176 Y N 0.395 120.754 120.300 0.099 0.000 2.553 176 Y HA 0.709 5.235 4.550 -0.041 0.000 0.347 176 Y C -0.687 175.120 175.900 -0.154 0.000 1.019 176 Y CA -0.190 57.853 58.100 -0.095 0.000 1.032 176 Y CB 1.503 40.026 38.460 0.105 0.000 1.284 176 Y HN 0.737 nan 8.280 nan 0.000 0.466 177 S N 0.631 116.124 115.700 -0.344 0.000 4.135 177 S HA 0.167 4.615 4.470 -0.035 0.000 0.190 177 S C 0.511 174.869 174.600 -0.405 0.000 1.236 177 S CA 0.189 58.211 58.200 -0.297 0.000 1.194 177 S CB 0.091 63.123 63.200 -0.279 0.000 1.975 177 S HN 0.822 nan 8.310 nan 0.000 0.727 178 E N 2.385 122.245 120.200 -0.567 0.000 2.415 178 E HA 0.167 4.496 4.350 -0.035 0.000 0.197 178 E C 0.392 176.544 176.600 -0.746 0.000 1.007 178 E CA 0.281 56.129 56.400 -0.921 0.000 0.890 178 E CB -0.086 29.195 29.700 -0.699 0.000 0.891 178 E HN 0.850 nan 8.360 nan 0.000 0.496 179 E N 0.068 119.861 120.200 -0.679 0.000 2.249 179 E HA 0.553 4.882 4.350 -0.035 0.000 0.263 179 E C -1.207 174.853 176.600 -0.899 0.000 0.950 179 E CA -0.964 55.099 56.400 -0.561 0.000 0.827 179 E CB 1.105 30.662 29.700 -0.239 0.000 1.220 179 E HN -0.085 nan 8.360 nan 0.000 0.411 180 F N 0.054 120.009 119.950 0.007 0.000 2.529 180 F HA 0.466 4.977 4.527 -0.026 0.000 0.320 180 F C 0.041 175.826 175.800 -0.024 0.000 1.118 180 F CA -0.896 57.122 58.000 0.031 0.000 0.915 180 F CB 2.229 41.251 39.000 0.036 0.000 1.161 180 F HN 0.359 nan 8.300 nan 0.000 0.445 181 R N 4.131 124.677 120.500 0.077 0.000 2.435 181 R HA 0.579 4.898 4.340 -0.035 0.000 0.308 181 R C -1.450 174.736 176.300 -0.190 0.000 0.975 181 R CA -0.471 55.559 56.100 -0.118 0.000 0.867 181 R CB 0.855 30.992 30.300 -0.272 0.000 1.171 181 R HN 0.759 nan 8.270 nan 0.000 0.470 182 I N 5.303 125.792 120.570 -0.136 0.000 2.347 182 I HA 0.085 4.234 4.170 -0.035 0.000 0.294 182 I C 0.704 176.725 176.117 -0.161 0.000 1.090 182 I CA -0.255 60.973 61.300 -0.121 0.000 1.314 182 I CB 0.933 38.889 38.000 -0.075 0.000 1.423 182 I HN 0.765 nan 8.210 nan 0.000 0.503 183 H N 6.034 125.082 119.070 -0.036 0.000 2.363 183 H HA 0.045 4.583 4.556 -0.029 0.000 0.301 183 H C -0.347 175.099 175.328 0.197 0.000 1.074 183 H CA 1.596 57.685 56.048 0.068 0.000 1.354 183 H CB 0.131 29.950 29.762 0.094 0.000 1.397 183 H HN 0.595 nan 8.280 nan 0.000 0.516 184 F N -1.134 118.896 119.950 0.134 0.000 2.604 184 F HA 0.400 4.906 4.527 -0.035 0.000 0.316 184 F C -0.408 175.392 175.800 -0.000 0.000 1.136 184 F CA -1.430 56.624 58.000 0.089 0.000 0.989 184 F CB 0.588 39.674 39.000 0.144 0.000 1.258 184 F HN -0.148 nan 8.300 nan 0.000 0.451 185 T N -0.959 113.684 114.554 0.149 0.000 2.816 185 T HA 0.362 4.691 4.350 -0.035 0.000 0.282 185 T C 0.630 175.400 174.700 0.116 0.000 0.993 185 T CA -0.257 61.836 62.100 -0.011 0.000 0.994 185 T CB 0.716 69.621 68.868 0.061 0.000 1.025 185 T HN 0.488 nan 8.240 nan 0.000 0.529 186 F N 0.266 120.327 119.950 0.185 0.000 2.171 186 F HA 0.100 4.608 4.527 -0.030 0.000 0.300 186 F C 2.626 178.584 175.800 0.263 0.000 1.090 186 F CA 1.285 59.423 58.000 0.230 0.000 1.293 186 F CB -0.537 38.532 39.000 0.115 0.000 1.013 186 F HN 0.627 nan 8.300 nan 0.000 0.486 187 K N 0.556 121.171 120.400 0.357 0.000 2.026 187 K HA -0.210 4.088 4.320 -0.035 0.000 0.208 187 K C 1.980 178.713 176.600 0.222 0.000 1.048 187 K CA 1.790 58.225 56.287 0.246 0.000 0.929 187 K CB -0.169 32.435 32.500 0.173 0.000 0.713 187 K HN 0.280 nan 8.250 nan 0.000 0.439 188 E N -0.322 120.017 120.200 0.231 0.000 2.051 188 E HA -0.213 4.116 4.350 -0.035 0.000 0.192 188 E C 1.835 178.553 176.600 0.197 0.000 0.991 188 E CA 1.439 57.958 56.400 0.197 0.000 0.799 188 E CB -0.221 29.613 29.700 0.224 0.000 0.748 188 E HN 0.309 nan 8.360 nan 0.000 0.449 189 F N 1.925 121.993 119.950 0.197 0.000 2.126 189 F HA -0.257 4.248 4.527 -0.037 0.000 0.299 189 F C 2.451 178.329 175.800 0.130 0.000 1.096 189 F CA 1.845 59.933 58.000 0.146 0.000 1.255 189 F CB -0.120 39.072 39.000 0.321 0.000 0.997 189 F HN -0.049 nan 8.300 nan 0.000 0.479 190 Q N 0.244 120.181 119.800 0.229 0.000 2.181 190 Q HA -0.235 4.084 4.340 -0.035 0.000 0.205 190 Q C 1.651 177.634 176.000 -0.029 0.000 0.980 190 Q CA 2.076 57.947 55.803 0.113 0.000 0.862 190 Q CB -0.319 28.538 28.738 0.198 0.000 0.905 190 Q HN 0.650 nan 8.270 nan 0.000 0.429 191 N N -0.255 118.434 118.700 -0.019 0.000 2.376 191 N HA -0.062 4.657 4.740 -0.035 0.000 0.177 191 N C 0.009 175.455 175.510 -0.106 0.000 1.024 191 N CA 0.386 53.413 53.050 -0.039 0.000 0.893 191 N CB 0.289 38.779 38.487 0.005 0.000 0.980 191 N HN 0.034 nan 8.380 nan 0.000 0.439 192 N N 0.343 118.930 118.700 -0.189 0.000 2.725 192 N HA 0.132 4.851 4.740 -0.035 0.000 0.248 192 N C -2.797 172.439 175.510 -0.457 0.000 1.402 192 N CA -1.807 51.102 53.050 -0.235 0.000 0.766 192 N CB 0.978 39.375 38.487 -0.151 0.000 1.223 192 N HN -0.098 nan 8.380 nan 0.000 0.515 193 P HA 0.096 nan 4.420 nan 0.000 0.249 193 P C -0.771 176.261 177.300 -0.446 0.000 1.686 193 P CA 0.012 62.477 63.100 -1.057 0.000 0.873 193 P CB -0.512 30.716 31.700 -0.786 0.000 1.828 194 N N 1.607 120.122 118.700 -0.307 0.000 2.626 194 N HA 0.215 4.934 4.740 -0.035 0.000 0.242 194 N C -1.867 173.564 175.510 -0.132 0.000 1.005 194 N CA -2.632 50.326 53.050 -0.154 0.000 0.905 194 N CB 1.148 39.553 38.487 -0.135 0.000 1.128 194 N HN -0.142 nan 8.380 nan 0.000 0.512 195 P HA -0.202 nan 4.420 nan 0.000 0.216 195 P C 1.016 178.233 177.300 -0.137 0.000 1.167 195 P CA 1.692 64.733 63.100 -0.098 0.000 0.914 195 P CB 0.291 31.939 31.700 -0.086 0.000 0.793 196 R N -0.772 119.665 120.500 -0.106 0.000 2.152 196 R HA -0.044 4.275 4.340 -0.035 0.000 0.232 196 R C 2.415 178.661 176.300 -0.089 0.000 1.117 196 R CA 1.405 57.448 56.100 -0.094 0.000 0.981 196 R CB -1.442 28.813 30.300 -0.075 0.000 0.870 196 R HN 0.261 nan 8.270 nan 0.000 0.451 197 S N 1.230 116.870 115.700 -0.099 0.000 2.357 197 S HA -0.008 4.440 4.470 -0.035 0.000 0.221 197 S C 2.057 176.598 174.600 -0.100 0.000 1.031 197 S CA 0.564 58.711 58.200 -0.088 0.000 0.982 197 S CB -0.037 63.106 63.200 -0.095 0.000 0.853 197 S HN 0.209 nan 8.310 nan 0.000 0.458 198 L N 0.949 122.068 121.223 -0.175 0.000 2.141 198 L HA 0.007 4.326 4.340 -0.035 0.000 0.209 198 L C 2.353 179.175 176.870 -0.081 0.000 1.094 198 L CA 0.724 55.422 54.840 -0.236 0.000 0.763 198 L CB -0.340 41.291 42.059 -0.715 0.000 0.908 198 L HN 0.244 nan 8.230 nan 0.000 0.437 199 V N -0.583 119.279 119.914 -0.086 0.000 2.599 199 V HA -0.157 3.942 4.120 -0.035 0.000 0.245 199 V C 2.447 178.504 176.094 -0.062 0.000 1.046 199 V CA 1.053 63.325 62.300 -0.047 0.000 1.065 199 V CB -0.181 31.583 31.823 -0.098 0.000 0.703 199 V HN 0.364 nan 8.190 nan 0.000 0.464 200 K N 0.789 121.156 120.400 -0.056 0.000 2.059 200 K HA -0.215 4.084 4.320 -0.035 0.000 0.212 200 K C -0.313 176.279 176.600 -0.013 0.000 1.050 200 K CA 2.154 58.418 56.287 -0.038 0.000 0.927 200 K CB -0.998 31.482 32.500 -0.034 0.000 0.714 200 K HN 0.416 nan 8.250 nan 0.000 0.447 201 P HA -0.040 nan 4.420 nan 0.000 0.226 201 P C -0.146 177.183 177.300 0.048 0.000 1.153 201 P CA 0.634 63.755 63.100 0.035 0.000 0.777 201 P CB -0.025 31.709 31.700 0.056 0.000 0.794 202 I N 0.969 121.534 120.570 -0.008 0.000 2.742 202 I HA -0.032 4.116 4.170 -0.035 0.000 0.287 202 I C 0.689 176.875 176.117 0.115 0.000 1.186 202 I CA 0.517 61.774 61.300 -0.073 0.000 1.417 202 I CB -0.143 37.671 38.000 -0.311 0.000 1.377 202 I HN 0.037 nan 8.210 nan 0.000 0.556 203 T N 2.842 117.493 114.554 0.161 0.000 2.855 203 T HA 0.285 4.614 4.350 -0.035 0.000 0.281 203 T C -0.418 174.282 174.700 -0.000 0.000 1.007 203 T CA -0.944 61.227 62.100 0.117 0.000 1.009 203 T CB 1.773 70.674 68.868 0.056 0.000 0.983 203 T HN 0.580 nan 8.240 nan 0.000 0.455 204 Q N 1.988 121.573 119.800 -0.359 0.000 2.274 204 Q HA 0.177 4.495 4.340 -0.035 0.000 0.280 204 Q C 0.638 176.405 176.000 -0.388 0.000 1.047 204 Q CA -0.229 55.059 55.803 -0.858 0.000 0.907 204 Q CB 0.393 28.360 28.738 -1.285 0.000 1.171 204 Q HN 0.773 nan 8.270 nan 0.000 0.381 205 L N 4.418 125.463 121.223 -0.297 0.000 2.109 205 L HA -0.043 4.276 4.340 -0.035 0.000 0.207 205 L C 0.708 177.462 176.870 -0.192 0.000 1.086 205 L CA 0.526 55.255 54.840 -0.184 0.000 0.760 205 L CB -0.412 41.555 42.059 -0.153 0.000 0.910 205 L HN 0.751 nan 8.230 nan 0.000 0.437 206 L N -2.281 118.803 121.223 -0.233 0.000 0.644 206 L HA -0.167 4.152 4.340 -0.035 0.000 0.356 206 L C 0.462 177.246 176.870 -0.142 0.000 1.009 206 L CA 0.504 55.240 54.840 -0.175 0.000 1.223 206 L CB -1.724 40.253 42.059 -0.137 0.000 0.099 206 L HN 0.431 nan 8.230 nan 0.000 0.100 207 G N -0.423 108.320 108.800 -0.094 0.000 2.428 207 G HA2 -0.096 3.843 3.960 -0.035 0.000 0.202 207 G HA3 -0.096 3.843 3.960 -0.035 0.000 0.202 207 G C -0.690 174.194 174.900 -0.028 0.000 1.247 207 G CA -0.002 45.051 45.100 -0.078 0.000 1.020 207 G HN 0.770 nan 8.290 nan 0.000 0.529 208 R N -0.875 119.604 120.500 -0.036 0.000 2.517 208 R HA 0.636 4.955 4.340 -0.035 0.000 0.250 208 R C -0.278 176.099 176.300 0.128 0.000 1.213 208 R CA 0.180 56.334 56.100 0.090 0.000 1.146 208 R CB 0.268 30.609 30.300 0.069 0.000 1.279 208 R HN 0.485 nan 8.270 nan 0.000 0.597 209 T N 1.554 116.307 114.554 0.332 0.000 3.155 209 T HA 0.197 4.526 4.350 -0.035 0.000 0.384 209 T C -0.992 174.033 174.700 0.543 0.000 1.351 209 T CA -0.570 61.773 62.100 0.405 0.000 1.198 209 T CB 0.089 69.164 68.868 0.346 0.000 1.106 209 T HN 0.376 nan 8.240 nan 0.000 0.564 210 H N 1.549 120.795 119.070 0.293 0.000 2.553 210 H HA 0.274 4.820 4.556 -0.016 0.000 0.222 210 H C 1.568 176.974 175.328 0.130 0.000 1.779 210 H CA -0.881 55.292 56.048 0.209 0.000 1.241 210 H CB -0.244 29.672 29.762 0.255 0.000 1.647 210 H HN 0.410 nan 8.280 nan 0.000 0.523 211 T N -0.450 114.187 114.554 0.138 0.000 2.684 211 T HA -0.207 4.121 4.350 -0.035 0.000 0.267 211 T C 2.361 176.999 174.700 -0.102 0.000 1.036 211 T CA 1.466 63.463 62.100 -0.171 0.000 1.148 211 T CB 0.005 68.983 68.868 0.183 0.000 0.863 211 T HN 0.606 nan 8.240 nan 0.000 0.436 212 A N 1.449 124.188 122.820 -0.135 0.000 1.877 212 A HA -0.114 4.184 4.320 -0.035 0.000 0.216 212 A C 2.593 180.128 177.584 -0.081 0.000 1.186 212 A CA 2.027 53.975 52.037 -0.149 0.000 0.620 212 A CB -1.306 17.463 19.000 -0.384 0.000 0.822 212 A HN 0.466 nan 8.150 nan 0.000 0.443 213 T N -0.193 114.333 114.554 -0.048 0.000 2.788 213 T HA -0.045 4.284 4.350 -0.035 0.000 0.268 213 T C 1.949 176.530 174.700 -0.198 0.000 1.044 213 T CA 1.423 63.482 62.100 -0.069 0.000 1.139 213 T CB -0.611 68.306 68.868 0.081 0.000 0.867 213 T HN 0.597 nan 8.240 nan 0.000 0.454 214 G N 1.319 110.079 108.800 -0.067 0.000 2.440 214 G HA2 -0.159 3.780 3.960 -0.035 0.000 0.218 214 G HA3 -0.159 3.780 3.960 -0.035 0.000 0.218 214 G C 1.523 176.351 174.900 -0.120 0.000 1.154 214 G CA 0.561 45.606 45.100 -0.093 0.000 0.767 214 G HN 0.492 nan 8.290 nan 0.000 0.552 215 I N 0.140 120.661 120.570 -0.082 0.000 2.179 215 I HA -0.153 3.996 4.170 -0.035 0.000 0.242 215 I C 2.831 178.940 176.117 -0.014 0.000 1.088 215 I CA 1.325 62.620 61.300 -0.008 0.000 1.357 215 I CB -0.246 37.783 38.000 0.047 0.000 1.051 215 I HN 0.137 nan 8.210 nan 0.000 0.409 216 R N 1.596 122.064 120.500 -0.053 0.000 2.081 216 R HA -0.200 4.119 4.340 -0.035 0.000 0.235 216 R C 2.234 178.488 176.300 -0.076 0.000 1.131 216 R CA 1.644 57.710 56.100 -0.056 0.000 0.960 216 R CB -0.073 30.182 30.300 -0.076 0.000 0.856 216 R HN 0.268 nan 8.270 nan 0.000 0.436 217 K N -0.152 120.148 120.400 -0.166 0.000 2.097 217 K HA -0.080 4.219 4.320 -0.035 0.000 0.206 217 K C 2.042 178.593 176.600 -0.081 0.000 1.049 217 K CA 1.392 57.566 56.287 -0.187 0.000 0.933 217 K CB -0.014 32.246 32.500 -0.400 0.000 0.717 217 K HN 0.037 nan 8.250 nan 0.000 0.442 218 V N 1.456 121.347 119.914 -0.038 0.000 2.261 218 V HA -0.256 3.843 4.120 -0.035 0.000 0.246 218 V C 2.408 178.587 176.094 0.141 0.000 1.047 218 V CA 2.044 64.357 62.300 0.022 0.000 1.015 218 V CB -0.535 31.329 31.823 0.069 0.000 0.642 218 V HN 0.255 nan 8.190 nan 0.000 0.446 219 V N -0.434 119.594 119.914 0.190 0.000 2.332 219 V HA -0.281 3.818 4.120 -0.035 0.000 0.248 219 V C 2.309 178.527 176.094 0.206 0.000 1.055 219 V CA 2.287 64.750 62.300 0.272 0.000 1.038 219 V CB -0.969 30.929 31.823 0.125 0.000 0.651 219 V HN 0.486 nan 8.190 nan 0.000 0.450 220 R N 0.024 120.581 120.500 0.095 0.000 2.173 220 R HA 0.137 4.456 4.340 -0.035 0.000 0.208 220 R C 2.265 178.602 176.300 0.060 0.000 1.035 220 R CA 1.249 57.388 56.100 0.064 0.000 1.004 220 R CB -0.070 30.238 30.300 0.014 0.000 0.917 220 R HN 0.656 nan 8.270 nan 0.000 0.462 221 E N 0.471 120.692 120.200 0.034 0.000 2.132 221 E HA 0.066 4.394 4.350 -0.035 0.000 0.193 221 E C 1.968 178.569 176.600 0.002 0.000 0.951 221 E CA 0.260 56.665 56.400 0.009 0.000 0.843 221 E CB 0.221 29.902 29.700 -0.031 0.000 0.807 221 E HN 0.107 nan 8.360 nan 0.000 0.467 222 L N 0.241 121.427 121.223 -0.061 0.000 2.056 222 L HA -0.043 4.276 4.340 -0.035 0.000 0.207 222 L C 0.890 177.736 176.870 -0.039 0.000 1.078 222 L CA 0.820 55.542 54.840 -0.196 0.000 0.749 222 L CB -0.118 41.669 42.059 -0.453 0.000 0.901 222 L HN 0.081 nan 8.230 nan 0.000 0.433 223 F N 0.966 121.043 119.950 0.213 0.000 2.733 223 F HA 0.197 4.705 4.527 -0.033 0.000 0.344 223 F C 0.585 176.450 175.800 0.108 0.000 1.179 223 F CA -0.308 57.809 58.000 0.195 0.000 1.316 223 F CB -0.678 38.389 39.000 0.111 0.000 1.577 223 F HN 0.031 nan 8.300 nan 0.000 0.591 224 N N 1.550 120.388 118.700 0.230 0.000 2.314 224 N HA 0.199 4.918 4.740 -0.035 0.000 0.294 224 N C 1.190 176.782 175.510 0.137 0.000 1.029 224 N CA -0.386 52.752 53.050 0.147 0.000 0.845 224 N CB 1.516 40.063 38.487 0.099 0.000 1.321 224 N HN 0.368 nan 8.380 nan 0.000 0.481 225 I N 0.788 121.417 120.570 0.099 0.000 2.454 225 I HA -0.146 4.002 4.170 -0.035 0.000 0.254 225 I C 1.441 177.608 176.117 0.083 0.000 1.156 225 I CA 1.494 62.843 61.300 0.082 0.000 1.433 225 I CB -0.633 37.397 38.000 0.051 0.000 1.082 225 I HN 0.488 nan 8.210 nan 0.000 0.432 226 T N -2.193 112.407 114.554 0.075 0.000 3.160 226 T HA 0.072 4.401 4.350 -0.035 0.000 0.257 226 T C 1.254 176.004 174.700 0.083 0.000 1.147 226 T CA 0.482 62.623 62.100 0.067 0.000 1.064 226 T CB -0.460 68.439 68.868 0.050 0.000 0.949 226 T HN 0.348 nan 8.240 nan 0.000 0.526 227 N N 0.495 119.262 118.700 0.112 0.000 2.205 227 N HA 0.294 5.012 4.740 -0.035 0.000 0.201 227 N C 1.404 177.041 175.510 0.212 0.000 1.128 227 N CA 0.665 53.793 53.050 0.131 0.000 0.867 227 N CB 0.827 39.374 38.487 0.100 0.000 0.996 227 N HN 0.643 nan 8.380 nan 0.000 0.503 228 G N -0.267 108.651 108.800 0.196 0.000 2.195 228 G HA2 -0.210 3.729 3.960 -0.035 0.000 0.224 228 G HA3 -0.210 3.729 3.960 -0.035 0.000 0.224 228 G C 0.312 175.322 174.900 0.183 0.000 0.990 228 G CA -0.002 45.226 45.100 0.214 0.000 0.639 228 G HN 0.540 nan 8.290 nan 0.000 0.514 229 A N 0.572 123.508 122.820 0.193 0.000 2.498 229 A HA 0.623 4.922 4.320 -0.035 0.000 0.239 229 A C 0.777 178.349 177.584 -0.020 0.000 1.068 229 A CA 0.499 52.537 52.037 0.003 0.000 0.766 229 A CB 0.163 19.253 19.000 0.149 0.000 1.003 229 A HN 0.565 nan 8.150 nan 0.000 0.497 230 R N 1.597 122.037 120.500 -0.100 0.000 2.407 230 R HA 0.341 4.659 4.340 -0.035 0.000 0.303 230 R C 0.005 176.262 176.300 -0.071 0.000 0.981 230 R CA -0.789 55.270 56.100 -0.067 0.000 0.905 230 R CB 1.531 31.782 30.300 -0.081 0.000 1.099 230 R HN 0.779 nan 8.270 nan 0.000 0.459 231 K N 2.146 122.513 120.400 -0.055 0.000 2.295 231 K HA -0.038 4.261 4.320 -0.035 0.000 0.270 231 K C 0.097 176.637 176.600 -0.100 0.000 1.011 231 K CA 0.118 56.364 56.287 -0.068 0.000 0.953 231 K CB 0.449 32.920 32.500 -0.048 0.000 0.956 231 K HN 0.694 nan 8.250 nan 0.000 0.477 232 N N -0.578 118.040 118.700 -0.136 0.000 2.780 232 N HA -0.182 4.537 4.740 -0.035 0.000 0.196 232 N C -0.544 174.793 175.510 -0.287 0.000 1.276 232 N CA 1.362 54.299 53.050 -0.189 0.000 1.807 232 N CB -1.254 37.145 38.487 -0.146 0.000 0.922 232 N HN 0.714 nan 8.380 nan 0.000 0.521 233 A N 1.108 123.793 122.820 -0.225 0.000 2.520 233 A HA 0.373 4.672 4.320 -0.035 0.000 0.235 233 A C 0.198 177.618 177.584 -0.274 0.000 1.065 233 A CA 0.254 52.154 52.037 -0.228 0.000 0.764 233 A CB -0.263 18.651 19.000 -0.144 0.000 1.002 233 A HN 0.199 nan 8.150 nan 0.000 0.502 234 F N 0.794 120.685 119.950 -0.098 0.000 2.459 234 F HA 0.386 4.892 4.527 -0.036 0.000 0.346 234 F C 0.700 176.419 175.800 -0.134 0.000 1.128 234 F CA 0.664 58.602 58.000 -0.103 0.000 1.268 234 F CB 0.973 39.935 39.000 -0.063 0.000 1.161 234 F HN 0.336 nan 8.300 nan 0.000 0.583 235 K N 3.278 123.665 120.400 -0.021 0.000 2.307 235 K HA 0.601 4.900 4.320 -0.035 0.000 0.263 235 K C -1.355 175.200 176.600 -0.076 0.000 0.973 235 K CA -0.264 55.867 56.287 -0.260 0.000 0.846 235 K CB 1.114 33.098 32.500 -0.861 0.000 1.100 235 K HN 0.334 nan 8.250 nan 0.000 0.438 236 I N 3.250 123.909 120.570 0.148 0.000 2.498 236 I HA 0.395 4.544 4.170 -0.035 0.000 0.290 236 I C -1.351 174.947 176.117 0.302 0.000 1.032 236 I CA -0.876 60.537 61.300 0.189 0.000 1.073 236 I CB 1.727 39.838 38.000 0.185 0.000 1.251 236 I HN 0.317 nan 8.210 nan 0.000 0.426 237 L N 7.755 129.124 121.223 0.242 0.000 2.356 237 L HA 0.729 5.048 4.340 -0.035 0.000 0.277 237 L C -1.142 175.850 176.870 0.203 0.000 0.996 237 L CA -0.459 54.520 54.840 0.231 0.000 0.822 237 L CB 1.830 44.035 42.059 0.244 0.000 1.256 237 L HN 0.353 nan 8.230 nan 0.000 0.413 238 V N 6.144 126.144 119.914 0.143 0.000 2.313 238 V HA 0.407 4.506 4.120 -0.035 0.000 0.278 238 V C -0.229 176.020 176.094 0.258 0.000 1.017 238 V CA -0.681 61.762 62.300 0.237 0.000 0.823 238 V CB 1.429 33.391 31.823 0.231 0.000 1.010 238 V HN 0.535 nan 8.190 nan 0.000 0.443 239 V N 6.783 126.837 119.914 0.233 0.000 2.432 239 V HA 0.447 4.546 4.120 -0.035 0.000 0.275 239 V C 0.057 176.270 176.094 0.198 0.000 1.043 239 V CA -0.204 62.226 62.300 0.216 0.000 0.925 239 V CB 1.393 33.311 31.823 0.158 0.000 0.985 239 V HN 0.659 nan 8.190 nan 0.000 0.466 240 I N 4.745 125.441 120.570 0.211 0.000 2.382 240 I HA 0.585 4.733 4.170 -0.035 0.000 0.285 240 I C -0.035 176.176 176.117 0.157 0.000 1.007 240 I CA 0.049 61.420 61.300 0.118 0.000 1.142 240 I CB 1.733 39.755 38.000 0.035 0.000 1.289 240 I HN 0.674 nan 8.210 nan 0.000 0.453 241 T N 2.187 116.815 114.554 0.124 0.000 2.792 241 T HA 0.198 4.526 4.350 -0.035 0.000 0.303 241 T C -0.378 174.365 174.700 0.072 0.000 1.310 241 T CA -0.495 61.691 62.100 0.143 0.000 1.007 241 T CB 1.693 70.707 68.868 0.242 0.000 1.335 241 T HN 0.710 nan 8.240 nan 0.000 0.504 242 D N -0.052 120.389 120.400 0.068 0.000 2.339 242 D HA 0.251 4.870 4.640 -0.035 0.000 0.217 242 D C 1.359 177.657 176.300 -0.003 0.000 1.050 242 D CA 0.747 54.763 54.000 0.026 0.000 0.856 242 D CB -0.440 40.382 40.800 0.036 0.000 0.922 242 D HN 1.214 nan 8.370 nan 0.000 0.518 243 G N 0.514 109.334 108.800 0.033 0.000 2.176 243 G HA2 -0.317 3.622 3.960 -0.035 0.000 0.252 243 G HA3 -0.317 3.622 3.960 -0.035 0.000 0.252 243 G C -0.048 174.893 174.900 0.069 0.000 1.024 243 G CA 0.191 45.304 45.100 0.023 0.000 0.755 243 G HN 0.459 nan 8.290 nan 0.000 0.507 244 E N -0.022 120.244 120.200 0.110 0.000 3.037 244 E HA 0.354 4.683 4.350 -0.035 0.000 0.220 244 E C 0.477 177.193 176.600 0.193 0.000 1.142 244 E CA -0.636 55.833 56.400 0.115 0.000 0.888 244 E CB 0.244 29.974 29.700 0.051 0.000 1.329 244 E HN 0.393 nan 8.360 nan 0.000 0.409 245 K N 2.435 122.970 120.400 0.224 0.000 2.451 245 K HA 0.101 4.400 4.320 -0.035 0.000 0.280 245 K C -1.100 175.655 176.600 0.258 0.000 1.020 245 K CA 0.208 56.628 56.287 0.221 0.000 1.008 245 K CB 0.358 32.920 32.500 0.103 0.000 0.917 245 K HN 0.235 nan 8.250 nan 0.000 0.478 246 F N 3.314 123.303 119.950 0.065 0.000 2.630 246 F HA 0.416 4.922 4.527 -0.035 0.000 0.325 246 F C 0.411 176.232 175.800 0.035 0.000 1.184 246 F CA 0.101 58.124 58.000 0.038 0.000 1.011 246 F CB 1.635 40.671 39.000 0.059 0.000 1.268 246 F HN 0.721 nan 8.300 nan 0.000 0.480 247 G N 3.611 112.037 108.800 -0.623 0.000 2.268 247 G HA2 -0.244 3.695 3.960 -0.035 0.000 0.240 247 G HA3 -0.244 3.695 3.960 -0.035 0.000 0.240 247 G C 0.011 174.499 174.900 -0.688 0.000 1.010 247 G CA 0.085 44.813 45.100 -0.619 0.000 0.618 247 G HN 0.776 nan 8.290 nan 0.000 0.516 248 D N 1.932 121.832 120.400 -0.833 0.000 2.450 248 D HA 0.283 4.901 4.640 -0.035 0.000 0.247 248 D C 0.019 176.069 176.300 -0.416 0.000 1.162 248 D CA -0.822 52.660 54.000 -0.863 0.000 0.879 248 D CB 1.392 41.912 40.800 -0.466 0.000 1.163 248 D HN 0.241 nan 8.370 nan 0.000 0.472 249 P HA -0.014 nan 4.420 nan 0.000 0.229 249 P C 0.423 177.636 177.300 -0.144 0.000 1.160 249 P CA 0.476 63.477 63.100 -0.165 0.000 0.777 249 P CB 0.495 32.137 31.700 -0.096 0.000 0.814 250 L N -0.557 120.566 121.223 -0.167 0.000 2.360 250 L HA 0.601 4.920 4.340 -0.035 0.000 0.271 250 L C 1.022 177.760 176.870 -0.219 0.000 1.057 250 L CA -0.826 53.922 54.840 -0.154 0.000 0.803 250 L CB 1.409 43.390 42.059 -0.129 0.000 1.207 250 L HN -0.102 nan 8.230 nan 0.000 0.445 251 G N -0.594 108.093 108.800 -0.188 0.000 2.537 251 G HA2 0.338 4.277 3.960 -0.035 0.000 0.323 251 G HA3 0.338 4.277 3.960 -0.035 0.000 0.323 251 G C -0.186 174.581 174.900 -0.221 0.000 1.207 251 G CA -0.275 44.683 45.100 -0.237 0.000 0.976 251 G HN 0.514 nan 8.290 nan 0.000 0.487 252 Y N 0.228 120.514 120.300 -0.022 0.000 2.333 252 Y HA -0.127 4.402 4.550 -0.035 0.000 0.290 252 Y C 2.949 178.833 175.900 -0.027 0.000 1.144 252 Y CA 1.521 59.607 58.100 -0.025 0.000 1.228 252 Y CB 0.092 38.540 38.460 -0.021 0.000 0.985 252 Y HN 0.643 nan 8.280 nan 0.000 0.542 253 E N -0.163 120.095 120.200 0.097 0.000 2.265 253 E HA -0.197 4.132 4.350 -0.035 0.000 0.196 253 E C 0.567 177.178 176.600 0.018 0.000 0.996 253 E CA 1.469 57.897 56.400 0.048 0.000 0.832 253 E CB -0.340 29.377 29.700 0.027 0.000 0.756 253 E HN 0.466 nan 8.360 nan 0.000 0.491 254 D N 0.937 121.336 120.400 -0.000 0.000 2.355 254 D HA -0.019 4.600 4.640 -0.035 0.000 0.218 254 D C 1.841 178.134 176.300 -0.011 0.000 1.004 254 D CA 1.079 55.069 54.000 -0.017 0.000 0.880 254 D CB 0.892 41.667 40.800 -0.042 0.000 0.911 254 D HN 0.347 nan 8.370 nan 0.000 0.528 255 V N -3.038 116.883 119.914 0.012 0.000 3.431 255 V HA 0.103 4.202 4.120 -0.035 0.000 0.255 255 V C 1.937 178.046 176.094 0.025 0.000 1.403 255 V CA -0.189 62.120 62.300 0.016 0.000 1.101 255 V CB 0.159 31.994 31.823 0.020 0.000 0.891 255 V HN -0.123 nan 8.190 nan 0.000 0.446 256 I N 1.425 122.020 120.570 0.042 0.000 2.226 256 I HA -0.026 4.123 4.170 -0.035 0.000 0.245 256 I C 0.077 176.189 176.117 -0.009 0.000 1.100 256 I CA 1.483 62.793 61.300 0.016 0.000 1.374 256 I CB -2.386 35.622 38.000 0.014 0.000 1.057 256 I HN 0.326 nan 8.210 nan 0.000 0.413 257 P HA -0.187 nan 4.420 nan 0.000 0.216 257 P C 1.698 178.985 177.300 -0.022 0.000 1.150 257 P CA 1.407 64.497 63.100 -0.017 0.000 0.837 257 P CB 0.029 31.721 31.700 -0.013 0.000 0.786 258 E N -0.388 119.802 120.200 -0.017 0.000 2.072 258 E HA -0.167 4.162 4.350 -0.035 0.000 0.191 258 E C 1.944 178.528 176.600 -0.027 0.000 0.985 258 E CA 1.110 57.498 56.400 -0.020 0.000 0.801 258 E CB -0.514 29.178 29.700 -0.014 0.000 0.750 258 E HN 0.043 nan 8.360 nan 0.000 0.452 259 A N 1.257 124.063 122.820 -0.023 0.000 1.902 259 A HA -0.225 4.074 4.320 -0.035 0.000 0.217 259 A C 1.889 179.435 177.584 -0.062 0.000 1.181 259 A CA 1.888 53.904 52.037 -0.036 0.000 0.623 259 A CB -0.594 18.394 19.000 -0.019 0.000 0.818 259 A HN 0.281 nan 8.150 nan 0.000 0.443 260 D N -0.843 119.523 120.400 -0.056 0.000 2.117 260 D HA -0.163 4.455 4.640 -0.035 0.000 0.197 260 D C 2.097 178.360 176.300 -0.060 0.000 0.987 260 D CA 1.437 55.399 54.000 -0.064 0.000 0.829 260 D CB -0.295 40.472 40.800 -0.055 0.000 0.961 260 D HN 0.574 nan 8.370 nan 0.000 0.460 261 R N 0.750 121.220 120.500 -0.051 0.000 2.148 261 R HA -0.092 4.227 4.340 -0.035 0.000 0.227 261 R C 1.063 177.327 176.300 -0.060 0.000 1.103 261 R CA 1.029 57.100 56.100 -0.048 0.000 0.983 261 R CB 0.191 30.469 30.300 -0.037 0.000 0.874 261 R HN -0.007 nan 8.270 nan 0.000 0.451 262 E N -0.403 119.753 120.200 -0.074 0.000 2.479 262 E HA 0.080 4.409 4.350 -0.035 0.000 0.193 262 E C 0.720 177.234 176.600 -0.143 0.000 1.049 262 E CA 0.687 57.028 56.400 -0.100 0.000 0.870 262 E CB 0.726 30.368 29.700 -0.097 0.000 0.944 262 E HN 0.579 nan 8.360 nan 0.000 0.492 263 G N 1.363 110.092 108.800 -0.119 0.000 2.176 263 G HA2 -0.277 3.662 3.960 -0.035 0.000 0.252 263 G HA3 -0.277 3.662 3.960 -0.035 0.000 0.252 263 G C 0.302 175.111 174.900 -0.152 0.000 1.024 263 G CA 0.360 45.391 45.100 -0.115 0.000 0.755 263 G HN 0.167 nan 8.290 nan 0.000 0.507 264 V N 1.459 121.265 119.914 -0.180 0.000 2.427 264 V HA 0.373 4.472 4.120 -0.035 0.000 0.268 264 V C 1.193 177.214 176.094 -0.121 0.000 1.046 264 V CA -0.393 61.786 62.300 -0.203 0.000 0.970 264 V CB 0.999 32.703 31.823 -0.197 0.000 1.001 264 V HN 0.348 nan 8.190 nan 0.000 0.476 265 I N 5.908 126.424 120.570 -0.090 0.000 2.496 265 I HA 0.323 4.472 4.170 -0.035 0.000 0.285 265 I C 0.652 176.703 176.117 -0.110 0.000 1.080 265 I CA 0.113 61.345 61.300 -0.113 0.000 1.404 265 I CB 0.535 38.506 38.000 -0.049 0.000 1.403 265 I HN 0.502 nan 8.210 nan 0.000 0.539 266 R N 5.449 125.811 120.500 -0.230 0.000 2.360 266 R HA 0.464 4.782 4.340 -0.035 0.000 0.318 266 R C -1.550 174.636 176.300 -0.191 0.000 0.950 266 R CA -0.657 55.358 56.100 -0.141 0.000 0.837 266 R CB 1.404 31.631 30.300 -0.121 0.000 1.165 266 R HN 0.389 nan 8.270 nan 0.000 0.458 267 Y N 1.428 121.833 120.300 0.175 0.000 2.387 267 Y HA 0.451 4.979 4.550 -0.037 0.000 0.336 267 Y C -0.027 176.000 175.900 0.211 0.000 1.067 267 Y CA -0.715 57.547 58.100 0.271 0.000 1.114 267 Y CB 1.954 40.590 38.460 0.293 0.000 1.208 267 Y HN 0.159 nan 8.280 nan 0.000 0.458 268 V N 5.221 125.378 119.914 0.405 0.000 2.531 268 V HA 0.410 4.509 4.120 -0.035 0.000 0.301 268 V C -0.710 175.555 176.094 0.284 0.000 1.034 268 V CA -0.835 61.618 62.300 0.255 0.000 0.865 268 V CB 1.747 33.647 31.823 0.129 0.000 0.995 268 V HN 0.466 nan 8.190 nan 0.000 0.424 269 I N 4.032 124.701 120.570 0.164 0.000 2.354 269 I HA 0.453 4.602 4.170 -0.035 0.000 0.286 269 I C 0.838 177.001 176.117 0.077 0.000 1.007 269 I CA -0.112 61.228 61.300 0.066 0.000 1.167 269 I CB 1.240 39.052 38.000 -0.313 0.000 1.320 269 I HN 0.718 nan 8.210 nan 0.000 0.458 270 G N 6.050 114.993 108.800 0.239 0.000 2.339 270 G HA2 0.517 4.455 3.960 -0.035 0.000 0.287 270 G HA3 0.517 4.455 3.960 -0.035 0.000 0.287 270 G C -0.029 175.013 174.900 0.237 0.000 1.163 270 G CA -0.260 44.957 45.100 0.195 0.000 0.872 270 G HN 0.525 nan 8.290 nan 0.000 0.464 271 V N 1.228 121.205 119.914 0.105 0.000 3.096 271 V HA 0.985 5.084 4.120 -0.035 0.000 0.319 271 V C 1.199 177.353 176.094 0.099 0.000 1.103 271 V CA 0.387 62.742 62.300 0.092 0.000 1.016 271 V CB 0.952 32.803 31.823 0.046 0.000 1.090 271 V HN 2.148 nan 8.190 nan 0.000 0.449 272 G N 1.888 110.745 108.800 0.095 0.000 2.596 272 G HA2 -0.304 3.635 3.960 -0.035 0.000 0.295 272 G HA3 -0.304 3.635 3.960 -0.035 0.000 0.295 272 G C 0.028 174.984 174.900 0.095 0.000 1.240 272 G CA 0.883 46.032 45.100 0.081 0.000 0.985 272 G HN 1.095 nan 8.290 nan 0.000 0.555 273 D N 1.654 122.092 120.400 0.063 0.000 2.434 273 D HA 0.531 5.150 4.640 -0.035 0.000 0.232 273 D C 2.017 178.338 176.300 0.034 0.000 1.166 273 D CA 1.154 55.191 54.000 0.062 0.000 0.830 273 D CB -0.166 40.654 40.800 0.034 0.000 0.960 273 D HN 0.773 nan 8.370 nan 0.000 0.497 274 A N -0.124 122.698 122.820 0.003 0.000 1.948 274 A HA -0.196 4.102 4.320 -0.035 0.000 0.220 274 A C 1.310 178.674 177.584 -0.366 0.000 1.177 274 A CA 1.097 53.014 52.037 -0.199 0.000 0.636 274 A CB -0.598 18.210 19.000 -0.320 0.000 0.815 274 A HN 0.298 nan 8.150 nan 0.000 0.449 275 F N -1.059 118.897 119.950 0.011 0.000 2.660 275 F HA 0.235 4.741 4.527 -0.035 0.000 0.302 275 F C 1.835 177.639 175.800 0.006 0.000 1.103 275 F CA 0.175 58.179 58.000 0.006 0.000 1.340 275 F CB 0.264 39.267 39.000 0.006 0.000 1.048 275 F HN 0.071 nan 8.300 nan 0.000 0.551 276 R N -0.824 119.739 120.500 0.104 0.000 2.509 276 R HA 0.232 4.551 4.340 -0.035 0.000 0.300 276 R C 0.288 176.608 176.300 0.033 0.000 0.985 276 R CA 0.047 56.191 56.100 0.074 0.000 1.092 276 R CB 0.697 31.039 30.300 0.071 0.000 1.237 276 R HN 0.092 nan 8.270 nan 0.000 0.546 277 S N -0.486 115.219 115.700 0.009 0.000 2.546 277 S HA 0.147 4.596 4.470 -0.035 0.000 0.274 277 S C 0.433 175.026 174.600 -0.011 0.000 1.121 277 S CA -0.669 57.529 58.200 -0.002 0.000 0.887 277 S CB 2.143 65.337 63.200 -0.012 0.000 1.094 277 S HN 0.073 nan 8.310 nan 0.000 0.474 278 E N 2.884 123.081 120.200 -0.004 0.000 2.077 278 E HA -0.068 4.261 4.350 -0.035 0.000 0.193 278 E C 1.710 178.302 176.600 -0.013 0.000 0.989 278 E CA 1.764 58.161 56.400 -0.005 0.000 0.800 278 E CB -0.128 29.573 29.700 0.001 0.000 0.746 278 E HN 0.636 nan 8.360 nan 0.000 0.452 279 K N -0.010 120.384 120.400 -0.010 0.000 1.985 279 K HA -0.146 4.153 4.320 -0.035 0.000 0.210 279 K C 2.272 178.861 176.600 -0.018 0.000 1.047 279 K CA 1.858 58.142 56.287 -0.004 0.000 0.932 279 K CB -0.380 32.123 32.500 0.005 0.000 0.716 279 K HN 0.293 nan 8.250 nan 0.000 0.439 280 S N 0.614 116.292 115.700 -0.037 0.000 2.382 280 S HA -0.126 4.323 4.470 -0.035 0.000 0.228 280 S C 2.015 176.526 174.600 -0.149 0.000 1.027 280 S CA 0.804 58.959 58.200 -0.075 0.000 0.991 280 S CB -0.349 62.800 63.200 -0.085 0.000 0.823 280 S HN 0.305 nan 8.310 nan 0.000 0.469 281 R N 0.722 121.136 120.500 -0.144 0.000 2.081 281 R HA -0.015 4.303 4.340 -0.035 0.000 0.235 281 R C 2.616 178.844 176.300 -0.120 0.000 1.131 281 R CA 1.530 57.527 56.100 -0.171 0.000 0.960 281 R CB -0.283 29.974 30.300 -0.071 0.000 0.856 281 R HN 0.428 nan 8.270 nan 0.000 0.436 282 Q N 0.281 120.037 119.800 -0.074 0.000 2.167 282 Q HA -0.155 4.164 4.340 -0.035 0.000 0.202 282 Q C 1.748 177.697 176.000 -0.085 0.000 0.970 282 Q CA 1.204 56.971 55.803 -0.059 0.000 0.855 282 Q CB -0.118 28.604 28.738 -0.027 0.000 0.911 282 Q HN 0.454 nan 8.270 nan 0.000 0.438 283 E N 0.505 120.656 120.200 -0.082 0.000 2.077 283 E HA -0.138 4.190 4.350 -0.035 0.000 0.193 283 E C 1.959 178.423 176.600 -0.227 0.000 0.989 283 E CA 0.728 57.058 56.400 -0.115 0.000 0.800 283 E CB -0.003 29.693 29.700 -0.006 0.000 0.746 283 E HN 0.275 nan 8.360 nan 0.000 0.452 284 L N 0.447 121.560 121.223 -0.184 0.000 2.046 284 L HA -0.187 4.132 4.340 -0.035 0.000 0.208 284 L C 2.165 178.948 176.870 -0.144 0.000 1.077 284 L CA 1.484 56.220 54.840 -0.173 0.000 0.747 284 L CB -0.672 41.260 42.059 -0.211 0.000 0.896 284 L HN 0.218 nan 8.230 nan 0.000 0.432 285 N N -0.827 117.799 118.700 -0.124 0.000 2.223 285 N HA -0.148 4.571 4.740 -0.035 0.000 0.185 285 N C 1.660 177.094 175.510 -0.126 0.000 1.016 285 N CA 1.541 54.535 53.050 -0.093 0.000 0.863 285 N CB -0.025 38.424 38.487 -0.063 0.000 0.983 285 N HN 0.267 nan 8.380 nan 0.000 0.429 286 T N 0.865 115.312 114.554 -0.177 0.000 2.857 286 T HA 0.034 4.363 4.350 -0.035 0.000 0.266 286 T C 1.906 176.439 174.700 -0.278 0.000 1.048 286 T CA 0.676 62.651 62.100 -0.207 0.000 1.139 286 T CB -0.027 68.712 68.868 -0.214 0.000 0.874 286 T HN 0.180 nan 8.240 nan 0.000 0.455 287 I N 1.140 121.486 120.570 -0.375 0.000 2.406 287 I HA 0.068 4.217 4.170 -0.035 0.000 0.249 287 I C 1.526 177.539 176.117 -0.174 0.000 1.122 287 I CA -0.086 61.027 61.300 -0.313 0.000 1.431 287 I CB -0.405 37.408 38.000 -0.312 0.000 1.087 287 I HN 0.100 nan 8.210 nan 0.000 0.424 288 A N 0.849 123.580 122.820 -0.147 0.000 2.498 288 A HA 0.236 4.535 4.320 -0.035 0.000 0.239 288 A C 0.645 178.077 177.584 -0.252 0.000 1.068 288 A CA -0.024 51.927 52.037 -0.143 0.000 0.766 288 A CB 0.065 19.035 19.000 -0.050 0.000 1.003 288 A HN 0.235 nan 8.150 nan 0.000 0.497 289 S N 0.897 116.319 115.700 -0.464 0.000 2.580 289 S HA 0.174 4.623 4.470 -0.035 0.000 0.266 289 S C 0.394 174.660 174.600 -0.556 0.000 1.354 289 S CA -0.109 57.742 58.200 -0.582 0.000 1.008 289 S CB 0.324 63.023 63.200 -0.836 0.000 0.898 289 S HN 0.623 nan 8.310 nan 0.000 0.555 290 K N 1.996 122.209 120.400 -0.312 0.000 2.110 290 K HA 0.389 4.688 4.320 -0.035 0.000 0.263 290 K C -2.463 174.153 176.600 0.027 0.000 0.975 290 K CA -1.787 54.432 56.287 -0.112 0.000 0.895 290 K CB 0.382 32.842 32.500 -0.066 0.000 1.060 290 K HN 0.391 nan 8.250 nan 0.000 0.448 291 P HA 0.080 nan 4.420 nan 0.000 0.281 291 P C -2.180 175.203 177.300 0.138 0.000 1.252 291 P CA -1.467 61.678 63.100 0.076 0.000 0.778 291 P CB 0.760 32.493 31.700 0.055 0.000 0.895 292 P HA -0.200 nan 4.420 nan 0.000 0.216 292 P C 1.342 178.666 177.300 0.042 0.000 1.150 292 P CA 1.625 64.751 63.100 0.043 0.000 0.843 292 P CB 0.041 31.733 31.700 -0.013 0.000 0.787 293 R N -0.028 120.478 120.500 0.009 0.000 2.159 293 R HA -0.121 4.198 4.340 -0.035 0.000 0.237 293 R C 1.203 177.434 176.300 -0.115 0.000 1.131 293 R CA 1.737 57.810 56.100 -0.044 0.000 0.982 293 R CB -1.200 29.083 30.300 -0.029 0.000 0.868 293 R HN 0.103 nan 8.270 nan 0.000 0.453 294 D N -0.195 120.171 120.400 -0.056 0.000 2.348 294 D HA -0.009 4.610 4.640 -0.035 0.000 0.211 294 D C 0.631 176.806 176.300 -0.210 0.000 0.998 294 D CA 0.867 54.782 54.000 -0.143 0.000 0.873 294 D CB 0.168 40.883 40.800 -0.141 0.000 0.925 294 D HN 0.523 nan 8.370 nan 0.000 0.524 295 H N -1.342 117.707 119.070 -0.034 0.000 2.893 295 H HA 0.285 4.820 4.556 -0.036 0.000 0.270 295 H C -0.176 175.263 175.328 0.184 0.000 1.095 295 H CA -0.071 56.068 56.048 0.151 0.000 1.186 295 H CB 1.134 30.840 29.762 -0.093 0.000 1.562 295 H HN -0.171 nan 8.280 nan 0.000 0.536 296 V N 1.798 121.669 119.914 -0.071 0.000 2.398 296 V HA 0.309 4.408 4.120 -0.035 0.000 0.286 296 V C -0.844 175.060 176.094 -0.316 0.000 1.026 296 V CA -0.488 61.816 62.300 0.007 0.000 0.868 296 V CB 0.940 32.807 31.823 0.073 0.000 0.982 296 V HN 0.107 nan 8.190 nan 0.000 0.443 297 F N 1.516 121.611 119.950 0.242 0.000 2.613 297 F HA 0.537 5.042 4.527 -0.036 0.000 0.314 297 F C 0.202 176.054 175.800 0.087 0.000 1.075 297 F CA -0.880 57.185 58.000 0.109 0.000 0.945 297 F CB 1.906 40.954 39.000 0.080 0.000 1.310 297 F HN 0.334 nan 8.300 nan 0.000 0.467 298 Q N 0.852 120.647 119.800 -0.009 0.000 2.261 298 Q HA 0.252 4.571 4.340 -0.035 0.000 0.252 298 Q C 0.804 176.784 176.000 -0.035 0.000 0.915 298 Q CA -0.388 55.316 55.803 -0.165 0.000 0.915 298 Q CB 2.385 30.856 28.738 -0.445 0.000 1.204 298 Q HN 0.699 nan 8.270 nan 0.000 0.421 299 V N 3.141 123.030 119.914 -0.042 0.000 2.469 299 V HA -0.228 3.871 4.120 -0.035 0.000 0.251 299 V C 0.723 176.683 176.094 -0.224 0.000 1.064 299 V CA 1.839 64.036 62.300 -0.171 0.000 1.066 299 V CB -0.089 31.639 31.823 -0.160 0.000 0.667 299 V HN 0.730 nan 8.190 nan 0.000 0.461 300 N N 1.333 119.929 118.700 -0.172 0.000 2.313 300 N HA 0.047 4.766 4.740 -0.035 0.000 0.207 300 N C 0.226 175.651 175.510 -0.142 0.000 1.141 300 N CA 0.082 52.988 53.050 -0.240 0.000 0.830 300 N CB -0.339 38.148 38.487 0.000 0.000 1.008 300 N HN 0.499 nan 8.380 nan 0.000 0.481 301 N N 0.738 119.364 118.700 -0.123 0.000 2.645 301 N HA 0.085 4.803 4.740 -0.035 0.000 0.233 301 N C 0.235 175.742 175.510 -0.005 0.000 1.058 301 N CA -0.415 52.645 53.050 0.017 0.000 0.942 301 N CB -0.168 38.350 38.487 0.052 0.000 1.210 301 N HN -0.110 nan 8.380 nan 0.000 0.512 302 F N 1.177 121.162 119.950 0.059 0.000 2.494 302 F HA -0.007 4.500 4.527 -0.035 0.000 0.298 302 F C 1.720 177.523 175.800 0.006 0.000 1.106 302 F CA 0.751 58.774 58.000 0.038 0.000 1.452 302 F CB 0.175 39.184 39.000 0.016 0.000 1.085 302 F HN 0.527 nan 8.300 nan 0.000 0.569 303 E N -0.303 119.987 120.200 0.151 0.000 2.489 303 E HA 0.036 4.364 4.350 -0.035 0.000 0.193 303 E C 2.231 178.839 176.600 0.013 0.000 1.057 303 E CA 0.358 56.805 56.400 0.078 0.000 0.866 303 E CB -0.019 29.732 29.700 0.085 0.000 0.916 303 E HN 0.361 nan 8.360 nan 0.000 0.500 304 A N 1.171 123.981 122.820 -0.017 0.000 1.902 304 A HA -0.188 4.111 4.320 -0.035 0.000 0.217 304 A C 2.071 179.418 177.584 -0.395 0.000 1.181 304 A CA 0.961 52.846 52.037 -0.252 0.000 0.623 304 A CB -0.434 18.436 19.000 -0.217 0.000 0.818 304 A HN 0.278 nan 8.150 nan 0.000 0.443 305 L N -0.318 120.758 121.223 -0.245 0.000 2.042 305 L HA -0.152 4.166 4.340 -0.035 0.000 0.210 305 L C 2.171 178.916 176.870 -0.208 0.000 1.076 305 L CA 2.302 56.978 54.840 -0.273 0.000 0.749 305 L CB -0.599 41.290 42.059 -0.285 0.000 0.893 305 L HN 0.249 nan 8.230 nan 0.000 0.432 306 K N -1.106 119.213 120.400 -0.134 0.000 2.155 306 K HA -0.059 4.239 4.320 -0.035 0.000 0.203 306 K C 1.924 178.471 176.600 -0.088 0.000 1.052 306 K CA 1.443 57.677 56.287 -0.088 0.000 0.948 306 K CB -0.224 32.250 32.500 -0.044 0.000 0.728 306 K HN 0.405 nan 8.250 nan 0.000 0.448 307 T N 1.692 116.185 114.554 -0.101 0.000 2.708 307 T HA -0.069 4.260 4.350 -0.035 0.000 0.266 307 T C 1.987 176.627 174.700 -0.099 0.000 1.037 307 T CA 1.274 63.348 62.100 -0.044 0.000 1.146 307 T CB -0.083 68.830 68.868 0.075 0.000 0.865 307 T HN 0.162 nan 8.240 nan 0.000 0.435 308 I N 0.851 121.243 120.570 -0.297 0.000 2.226 308 I HA -0.200 3.949 4.170 -0.035 0.000 0.245 308 I C 2.831 178.821 176.117 -0.211 0.000 1.100 308 I CA 1.281 62.348 61.300 -0.389 0.000 1.374 308 I CB -0.389 37.198 38.000 -0.689 0.000 1.057 308 I HN 0.291 nan 8.210 nan 0.000 0.413 309 Q N 1.087 120.789 119.800 -0.163 0.000 2.096 309 Q HA -0.270 4.049 4.340 -0.035 0.000 0.204 309 Q C 2.156 178.123 176.000 -0.055 0.000 0.982 309 Q CA 1.868 57.617 55.803 -0.090 0.000 0.850 309 Q CB -0.162 28.532 28.738 -0.072 0.000 0.901 309 Q HN 0.450 nan 8.270 nan 0.000 0.422 310 N N 0.059 118.731 118.700 -0.046 0.000 2.084 310 N HA -0.213 4.506 4.740 -0.035 0.000 0.190 310 N C 1.604 177.108 175.510 -0.010 0.000 1.030 310 N CA 1.764 54.802 53.050 -0.020 0.000 0.849 310 N CB -0.038 38.445 38.487 -0.007 0.000 1.012 310 N HN 0.420 nan 8.380 nan 0.000 0.423 311 Q N 0.177 119.979 119.800 0.003 0.000 2.167 311 Q HA 0.009 4.328 4.340 -0.035 0.000 0.202 311 Q C 2.149 178.165 176.000 0.026 0.000 0.970 311 Q CA 0.720 56.547 55.803 0.040 0.000 0.855 311 Q CB 0.007 28.818 28.738 0.122 0.000 0.911 311 Q HN 0.413 nan 8.270 nan 0.000 0.438 312 L N 0.300 121.522 121.223 -0.001 0.000 2.456 312 L HA -0.118 4.201 4.340 -0.035 0.000 0.224 312 L C 1.823 178.636 176.870 -0.096 0.000 1.148 312 L CA 0.730 55.545 54.840 -0.042 0.000 0.825 312 L CB -0.116 41.918 42.059 -0.042 0.000 0.937 312 L HN 0.135 nan 8.230 nan 0.000 0.450 313 R N -0.008 120.454 120.500 -0.063 0.000 2.310 313 R HA 0.022 4.341 4.340 -0.035 0.000 0.202 313 R C 0.367 176.625 176.300 -0.070 0.000 0.933 313 R CA 0.353 56.415 56.100 -0.063 0.000 1.054 313 R CB 0.200 30.480 30.300 -0.033 0.000 0.985 313 R HN 0.410 nan 8.270 nan 0.000 0.489 314 E N 0.497 120.653 120.200 -0.074 0.000 2.995 314 E HA 0.125 4.454 4.350 -0.035 0.000 0.203 314 E C -0.546 175.999 176.600 -0.092 0.000 0.980 314 E CA -0.170 56.194 56.400 -0.060 0.000 1.172 314 E CB 0.842 30.529 29.700 -0.020 0.000 1.088 314 E HN 0.118 nan 8.360 nan 0.000 0.463 315 K N 0.000 120.271 120.400 -0.216 0.000 2.780 315 K HA 0.000 4.299 4.320 -0.035 0.000 0.191 315 K CA 0.000 56.090 56.287 -0.327 0.000 0.838 315 K CB 0.000 31.954 32.500 -0.909 0.000 1.064 315 K HN 0.000 nan 8.250 nan 0.000 0.543