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 2b2x_1_A DATA FIRST_RESID 146 DATA SEQUENCE QLDIVIVLDG SNSIYPWESV IAFLNDLLKR MDIGPKQTQV GIVQYGENVT DATA SEQUENCE HEFNLNKYSS TEEVLVAANK IVQRGGRQTM TALGIDTARK EAFTEARGAR DATA SEQUENCE RGVKKVMVIV TDGESHDNYR LKQVIQDCED ENIQRFSIAI LGHYNXXXLS DATA SEQUENCE TEKFVEEIKS IASEPTEKHF FNVSDELALV TIVKALGERI F 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 146 Q HA 0.000 nan 4.340 nan 0.000 0.214 146 Q C 0.000 176.038 176.000 0.064 0.000 1.003 146 Q CA 0.000 55.839 55.803 0.060 0.000 1.022 146 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 147 L N -1.085 120.176 121.223 0.063 0.000 2.641 147 L HA 0.669 5.009 4.340 0.000 0.000 0.261 147 L C -1.790 175.129 176.870 0.082 0.000 0.926 147 L CA -1.004 53.873 54.840 0.062 0.000 0.917 147 L CB 2.007 44.102 42.059 0.061 0.000 1.361 147 L HN 0.179 nan 8.230 nan 0.000 0.417 148 D N 4.347 124.808 120.400 0.102 0.000 2.343 148 D HA 0.536 5.176 4.640 0.000 0.000 0.255 148 D C -0.150 176.320 176.300 0.283 0.000 1.187 148 D CA 0.473 54.586 54.000 0.188 0.000 0.875 148 D CB 2.024 42.966 40.800 0.236 0.000 1.136 148 D HN 0.461 nan 8.370 nan 0.000 0.469 149 I N 2.048 122.760 120.570 0.237 0.000 2.377 149 I HA 0.270 4.440 4.170 0.000 0.000 0.293 149 I C -0.283 175.938 176.117 0.173 0.000 0.987 149 I CA -0.945 60.491 61.300 0.226 0.000 1.185 149 I CB 1.883 39.947 38.000 0.107 0.000 1.341 149 I HN -0.104 nan 8.210 nan 0.000 0.455 150 V N 7.422 127.415 119.914 0.132 0.000 2.407 150 V HA 0.420 4.540 4.120 0.000 0.000 0.291 150 V C 0.027 176.106 176.094 -0.025 0.000 1.018 150 V CA -0.450 61.793 62.300 -0.095 0.000 0.842 150 V CB 1.902 33.388 31.823 -0.563 0.000 0.996 150 V HN 0.476 nan 8.190 nan 0.000 0.426 151 I N 5.295 125.852 120.570 -0.022 0.000 2.315 151 I HA 0.349 4.519 4.170 0.000 0.000 0.291 151 I C -0.263 175.871 176.117 0.027 0.000 1.006 151 I CA -0.629 60.690 61.300 0.031 0.000 1.265 151 I CB 1.673 39.699 38.000 0.043 0.000 1.387 151 I HN 0.253 nan 8.210 nan 0.000 0.475 152 V N 7.765 127.728 119.914 0.081 0.000 2.304 152 V HA 0.232 4.352 4.120 0.000 0.000 0.269 152 V C -0.014 176.230 176.094 0.250 0.000 1.036 152 V CA -0.489 61.886 62.300 0.125 0.000 0.840 152 V CB 0.891 32.756 31.823 0.070 0.000 1.036 152 V HN 0.386 nan 8.190 nan 0.000 0.466 153 L N 4.209 125.580 121.223 0.246 0.000 2.276 153 L HA 0.444 4.784 4.340 0.000 0.000 0.286 153 L C 0.305 177.245 176.870 0.117 0.000 1.061 153 L CA 0.129 55.108 54.840 0.231 0.000 0.807 153 L CB 1.222 43.425 42.059 0.239 0.000 1.177 153 L HN 0.559 nan 8.230 nan 0.000 0.429 154 D N 2.580 122.964 120.400 -0.026 0.000 2.325 154 D HA 0.280 4.920 4.640 0.000 0.000 0.251 154 D C 0.644 176.832 176.300 -0.188 0.000 1.196 154 D CA 0.002 53.682 54.000 -0.533 0.000 0.866 154 D CB 1.398 42.074 40.800 -0.207 0.000 1.101 154 D HN 0.643 nan 8.370 nan 0.000 0.476 155 G N 2.394 110.988 108.800 -0.343 0.000 4.144 155 G HA2 0.157 4.117 3.960 0.000 0.000 0.297 155 G HA3 0.157 4.117 3.960 0.000 0.000 0.297 155 G C 0.444 175.177 174.900 -0.278 0.000 1.090 155 G CA -0.127 44.797 45.100 -0.292 0.000 0.870 155 G HN 0.499 nan 8.290 nan 0.000 0.532 156 S N -0.854 114.719 115.700 -0.212 0.000 2.608 156 S HA 0.118 4.588 4.470 0.000 0.000 0.261 156 S C 1.276 175.824 174.600 -0.087 0.000 1.314 156 S CA -0.068 58.047 58.200 -0.142 0.000 0.992 156 S CB 0.984 64.125 63.200 -0.099 0.000 0.935 156 S HN 0.336 nan 8.310 nan 0.000 0.564 157 N N 1.249 119.904 118.700 -0.076 0.000 2.091 157 N HA -0.214 4.526 4.740 0.000 0.000 0.193 157 N C 2.084 177.590 175.510 -0.007 0.000 1.021 157 N CA 1.578 54.599 53.050 -0.048 0.000 0.862 157 N CB -0.397 38.054 38.487 -0.060 0.000 1.018 157 N HN 0.836 nan 8.380 nan 0.000 0.429 158 S N 0.881 116.555 115.700 -0.042 0.000 2.383 158 S HA -0.093 4.377 4.470 0.000 0.000 0.229 158 S C 0.989 175.731 174.600 0.237 0.000 1.030 158 S CA 0.510 58.673 58.200 -0.060 0.000 1.002 158 S CB -0.371 62.666 63.200 -0.272 0.000 0.829 158 S HN 0.137 nan 8.310 nan 0.000 0.467 159 I N 2.316 123.001 120.570 0.192 0.000 2.668 159 I HA 0.235 4.405 4.170 0.000 0.000 0.285 159 I C -0.286 176.043 176.117 0.354 0.000 1.168 159 I CA 0.578 62.042 61.300 0.273 0.000 1.424 159 I CB -0.812 37.333 38.000 0.243 0.000 1.377 159 I HN 0.476 nan 8.210 nan 0.000 0.560 160 Y N 8.411 128.817 120.300 0.176 0.000 2.393 160 Y HA 0.336 4.886 4.550 0.000 0.000 0.320 160 Y C -2.750 173.198 175.900 0.081 0.000 1.241 160 Y CA -1.220 56.961 58.100 0.135 0.000 1.122 160 Y CB 1.906 40.433 38.460 0.111 0.000 1.322 160 Y HN 0.424 nan 8.280 nan 0.000 0.441 161 P HA 0.066 nan 4.420 nan 0.000 0.286 161 P C 0.266 177.527 177.300 -0.064 0.000 1.261 161 P CA -0.358 62.443 63.100 -0.499 0.000 0.821 161 P CB 1.421 32.769 31.700 -0.586 0.000 1.013 162 W N 2.006 123.186 121.300 -0.200 0.000 2.611 162 W HA -0.120 4.540 4.660 0.000 0.000 0.251 162 W C 0.570 177.045 176.519 -0.072 0.000 1.265 162 W CA 0.741 58.031 57.345 -0.090 0.000 1.295 162 W CB 0.237 29.660 29.460 -0.062 0.000 1.129 162 W HN 0.399 nan 8.180 nan 0.000 0.630 163 E N 0.032 120.188 120.200 -0.073 0.000 2.072 163 E HA -0.159 4.191 4.350 0.000 0.000 0.191 163 E C 2.299 178.795 176.600 -0.175 0.000 0.985 163 E CA 1.771 58.090 56.400 -0.135 0.000 0.801 163 E CB -0.810 28.839 29.700 -0.086 0.000 0.750 163 E HN -0.050 nan 8.360 nan 0.000 0.452 164 S N -0.165 115.449 115.700 -0.142 0.000 2.402 164 S HA -0.084 4.386 4.470 0.000 0.000 0.229 164 S C 2.023 176.542 174.600 -0.136 0.000 1.021 164 S CA 0.715 58.848 58.200 -0.111 0.000 0.974 164 S CB -0.099 63.055 63.200 -0.077 0.000 0.800 164 S HN 0.044 nan 8.310 nan 0.000 0.484 165 V N 2.073 121.838 119.914 -0.250 0.000 2.358 165 V HA -0.115 4.005 4.120 0.000 0.000 0.246 165 V C 2.124 178.022 176.094 -0.326 0.000 1.047 165 V CA 1.176 63.280 62.300 -0.327 0.000 1.035 165 V CB -0.507 30.960 31.823 -0.594 0.000 0.658 165 V HN 0.428 nan 8.190 nan 0.000 0.452 166 I N 0.704 120.969 120.570 -0.509 0.000 2.315 166 I HA -0.135 4.035 4.170 0.000 0.000 0.248 166 I C 2.644 178.653 176.117 -0.181 0.000 1.117 166 I CA 1.733 62.809 61.300 -0.374 0.000 1.404 166 I CB -1.583 36.182 38.000 -0.391 0.000 1.071 166 I HN 0.301 nan 8.210 nan 0.000 0.419 167 A N 0.390 123.128 122.820 -0.138 0.000 2.015 167 A HA -0.234 4.086 4.320 0.000 0.000 0.219 167 A C 2.278 179.835 177.584 -0.046 0.000 1.163 167 A CA 1.130 53.117 52.037 -0.082 0.000 0.646 167 A CB -0.896 18.067 19.000 -0.062 0.000 0.806 167 A HN 0.422 nan 8.150 nan 0.000 0.448 168 F N 0.482 120.331 119.950 -0.168 0.000 2.098 168 F HA -0.091 4.436 4.527 0.000 0.000 0.294 168 F C 1.870 177.585 175.800 -0.141 0.000 1.107 168 F CA 1.627 59.537 58.000 -0.150 0.000 1.234 168 F CB -0.307 38.599 39.000 -0.157 0.000 1.002 168 F HN 0.129 nan 8.300 nan 0.000 0.472 169 L N 0.781 121.848 121.223 -0.259 0.000 1.997 169 L HA -0.343 3.997 4.340 0.000 0.000 0.216 169 L C 2.597 179.279 176.870 -0.314 0.000 1.074 169 L CA 1.880 56.515 54.840 -0.342 0.000 0.763 169 L CB -1.176 40.807 42.059 -0.126 0.000 0.890 169 L HN 0.389 nan 8.230 nan 0.000 0.434 170 N N 0.421 118.996 118.700 -0.208 0.000 2.011 170 N HA -0.298 4.442 4.740 0.000 0.000 0.199 170 N C 1.569 176.966 175.510 -0.189 0.000 1.047 170 N CA 2.455 55.406 53.050 -0.165 0.000 0.863 170 N CB -0.292 38.121 38.487 -0.124 0.000 1.056 170 N HN 0.267 nan 8.380 nan 0.000 0.427 171 D N 0.318 120.599 120.400 -0.197 0.000 2.311 171 D HA -0.095 4.545 4.640 0.000 0.000 0.212 171 D C 1.951 178.106 176.300 -0.242 0.000 0.972 171 D CA 0.391 54.281 54.000 -0.184 0.000 0.887 171 D CB -0.099 40.615 40.800 -0.143 0.000 0.915 171 D HN 0.385 nan 8.370 nan 0.000 0.497 172 L N -0.847 120.160 121.223 -0.360 0.000 2.286 172 L HA 0.135 4.475 4.340 0.000 0.000 0.203 172 L C 2.017 178.735 176.870 -0.253 0.000 1.068 172 L CA 0.115 54.729 54.840 -0.376 0.000 0.811 172 L CB 0.046 41.720 42.059 -0.642 0.000 0.989 172 L HN 0.025 nan 8.230 nan 0.000 0.467 173 L N 0.483 121.571 121.223 -0.226 0.000 2.291 173 L HA -0.166 4.174 4.340 0.000 0.000 0.214 173 L C 2.428 179.230 176.870 -0.112 0.000 1.120 173 L CA 1.047 55.802 54.840 -0.141 0.000 0.799 173 L CB -0.437 41.557 42.059 -0.108 0.000 0.925 173 L HN 0.351 nan 8.230 nan 0.000 0.446 174 K N 0.248 120.576 120.400 -0.119 0.000 2.366 174 K HA -0.081 4.239 4.320 0.000 0.000 0.198 174 K C 1.676 178.229 176.600 -0.079 0.000 1.044 174 K CA 0.652 56.883 56.287 -0.093 0.000 0.973 174 K CB -0.039 32.406 32.500 -0.092 0.000 0.767 174 K HN 0.216 nan 8.250 nan 0.000 0.475 175 R N 0.576 121.023 120.500 -0.089 0.000 2.356 175 R HA 0.271 4.611 4.340 0.000 0.000 0.234 175 R C 0.013 176.278 176.300 -0.059 0.000 0.929 175 R CA 0.001 56.057 56.100 -0.072 0.000 1.084 175 R CB 0.068 30.318 30.300 -0.082 0.000 1.105 175 R HN 0.242 nan 8.270 nan 0.000 0.515 176 M N -0.113 119.453 119.600 -0.058 0.000 2.508 176 M HA 0.217 4.698 4.480 0.000 0.000 0.327 176 M C -0.631 175.653 176.300 -0.025 0.000 1.160 176 M CA -0.757 54.519 55.300 -0.039 0.000 0.980 176 M CB 1.916 34.491 32.600 -0.042 0.000 1.693 176 M HN -0.220 nan 8.290 nan 0.000 0.452 177 D N 3.413 123.807 120.400 -0.011 0.000 2.443 177 D HA 0.423 5.063 4.640 0.000 0.000 0.221 177 D C -1.155 175.149 176.300 0.006 0.000 1.097 177 D CA -0.153 53.845 54.000 -0.004 0.000 0.865 177 D CB 0.510 41.311 40.800 0.002 0.000 1.034 177 D HN 0.503 nan 8.370 nan 0.000 0.511 178 I N 2.430 123.003 120.570 0.005 0.000 2.385 178 I HA 0.620 4.790 4.170 0.000 0.000 0.294 178 I C 0.953 177.084 176.117 0.023 0.000 0.988 178 I CA -0.390 60.921 61.300 0.020 0.000 1.265 178 I CB 1.932 39.944 38.000 0.020 0.000 1.388 178 I HN 0.383 nan 8.210 nan 0.000 0.480 179 G N 5.188 114.008 108.800 0.033 0.000 2.387 179 G HA2 0.274 4.234 3.960 0.000 0.000 0.294 179 G HA3 0.274 4.234 3.960 0.000 0.000 0.294 179 G C -2.834 172.087 174.900 0.035 0.000 1.509 179 G CA -0.599 44.519 45.100 0.030 0.000 0.806 179 G HN 0.268 nan 8.290 nan 0.000 0.546 180 P HA -0.038 nan 4.420 nan 0.000 0.220 180 P C 0.947 178.265 177.300 0.030 0.000 1.144 180 P CA 1.178 64.297 63.100 0.031 0.000 0.800 180 P CB 0.285 31.999 31.700 0.022 0.000 0.772 181 K N -1.462 118.954 120.400 0.027 0.000 2.646 181 K HA 0.231 4.551 4.320 0.000 0.000 0.206 181 K C 0.634 177.251 176.600 0.028 0.000 1.069 181 K CA 0.051 56.353 56.287 0.026 0.000 1.067 181 K CB 1.061 33.573 32.500 0.020 0.000 0.807 181 K HN 0.179 nan 8.250 nan 0.000 0.482 182 Q N 0.072 119.892 119.800 0.032 0.000 1.989 182 Q HA 0.186 4.526 4.340 0.000 0.000 0.166 182 Q C 0.177 176.202 176.000 0.041 0.000 0.536 182 Q CA 0.593 56.415 55.803 0.033 0.000 0.651 182 Q CB 0.471 29.225 28.738 0.027 0.000 1.468 182 Q HN 0.234 nan 8.270 nan 0.000 0.350 183 T N -0.250 114.330 114.554 0.043 0.000 3.143 183 T HA 0.579 4.929 4.350 0.000 0.000 0.312 183 T C -0.651 174.088 174.700 0.065 0.000 0.986 183 T CA -0.732 61.400 62.100 0.053 0.000 1.024 183 T CB 1.819 70.712 68.868 0.041 0.000 1.030 183 T HN 0.049 nan 8.240 nan 0.000 0.448 184 Q N 1.338 121.190 119.800 0.088 0.000 2.214 184 Q HA 0.755 5.095 4.340 0.000 0.000 0.251 184 Q C -0.999 175.086 176.000 0.141 0.000 0.936 184 Q CA -1.163 54.708 55.803 0.113 0.000 0.894 184 Q CB 2.681 31.491 28.738 0.119 0.000 1.252 184 Q HN 0.625 nan 8.270 nan 0.000 0.448 185 V N 0.447 120.469 119.914 0.180 0.000 2.686 185 V HA 0.813 4.933 4.120 0.000 0.000 0.306 185 V C -1.021 175.269 176.094 0.327 0.000 1.065 185 V CA -0.270 62.155 62.300 0.208 0.000 0.894 185 V CB 1.834 33.763 31.823 0.177 0.000 1.004 185 V HN 0.823 nan 8.190 nan 0.000 0.424 186 G N 5.971 114.869 108.800 0.164 0.000 2.482 186 G HA2 0.755 4.715 3.960 0.000 0.000 0.317 186 G HA3 0.755 4.715 3.960 0.000 0.000 0.317 186 G C -1.345 173.418 174.900 -0.228 0.000 1.241 186 G CA -0.694 44.418 45.100 0.020 0.000 0.967 186 G HN 0.777 nan 8.290 nan 0.000 0.482 187 I N 1.159 121.353 120.570 -0.627 0.000 2.465 187 I HA 0.402 4.572 4.170 0.000 0.000 0.291 187 I C -0.647 175.294 176.117 -0.293 0.000 1.014 187 I CA -1.019 60.015 61.300 -0.443 0.000 1.093 187 I CB 2.403 40.087 38.000 -0.528 0.000 1.267 187 I HN 0.058 nan 8.210 nan 0.000 0.431 188 V N 5.816 125.648 119.914 -0.136 0.000 2.540 188 V HA 0.373 4.493 4.120 0.000 0.000 0.302 188 V C -0.373 175.731 176.094 0.017 0.000 1.035 188 V CA -0.583 61.657 62.300 -0.099 0.000 0.873 188 V CB 1.791 33.529 31.823 -0.142 0.000 0.992 188 V HN 0.733 nan 8.190 nan 0.000 0.428 189 Q N 3.831 123.647 119.800 0.027 0.000 2.309 189 Q HA 0.659 4.999 4.340 0.000 0.000 0.264 189 Q C -1.692 174.373 176.000 0.108 0.000 1.008 189 Q CA -0.666 55.190 55.803 0.088 0.000 0.853 189 Q CB 2.093 30.865 28.738 0.057 0.000 1.314 189 Q HN 0.826 nan 8.270 nan 0.000 0.448 190 Y N 0.756 121.045 120.300 -0.017 0.000 2.581 190 Y HA 0.887 5.438 4.550 0.000 0.000 0.345 190 Y C -0.243 175.643 175.900 -0.024 0.000 1.036 190 Y CA -0.282 57.797 58.100 -0.034 0.000 1.042 190 Y CB 1.567 40.010 38.460 -0.029 0.000 1.289 190 Y HN 0.633 nan 8.280 nan 0.000 0.471 191 G N 1.063 109.868 108.800 0.008 0.000 3.504 191 G HA2 0.097 4.058 3.960 0.000 0.000 0.162 191 G HA3 0.097 4.058 3.960 0.000 0.000 0.162 191 G C 0.050 174.970 174.900 0.033 0.000 1.311 191 G CA -0.122 44.934 45.100 -0.073 0.000 1.322 191 G HN 0.586 nan 8.290 nan 0.000 0.738 192 E N 0.680 120.869 120.200 -0.018 0.000 2.158 192 E HA 0.078 4.428 4.350 0.000 0.000 0.191 192 E C 0.640 177.246 176.600 0.009 0.000 0.982 192 E CA 0.801 57.187 56.400 -0.022 0.000 0.823 192 E CB -0.042 29.629 29.700 -0.048 0.000 0.766 192 E HN 0.554 nan 8.360 nan 0.000 0.468 193 N N -0.758 117.951 118.700 0.014 0.000 2.629 193 N HA 0.458 5.198 4.740 0.000 0.000 0.279 193 N C -1.134 174.398 175.510 0.037 0.000 1.344 193 N CA -0.804 52.257 53.050 0.018 0.000 0.789 193 N CB 2.126 40.612 38.487 -0.002 0.000 1.508 193 N HN -0.260 nan 8.380 nan 0.000 0.516 194 V N -0.096 119.824 119.914 0.011 0.000 2.513 194 V HA 0.595 4.715 4.120 0.000 0.000 0.299 194 V C -0.237 175.814 176.094 -0.072 0.000 1.035 194 V CA -0.426 61.865 62.300 -0.014 0.000 0.889 194 V CB 1.351 33.135 31.823 -0.064 0.000 0.988 194 V HN 0.852 nan 8.190 nan 0.000 0.440 195 T N 2.457 116.954 114.554 -0.094 0.000 2.952 195 T HA 0.394 4.744 4.350 0.000 0.000 0.305 195 T C -0.872 173.749 174.700 -0.131 0.000 1.064 195 T CA -0.569 61.477 62.100 -0.090 0.000 1.008 195 T CB 0.777 69.634 68.868 -0.018 0.000 1.078 195 T HN 0.736 nan 8.240 nan 0.000 0.459 196 H N 4.417 123.481 119.070 -0.010 0.000 2.878 196 H HA 0.192 4.748 4.556 0.000 0.000 0.290 196 H C 0.926 176.238 175.328 -0.026 0.000 1.065 196 H CA -0.287 55.739 56.048 -0.038 0.000 1.477 196 H CB 1.405 31.151 29.762 -0.027 0.000 1.484 196 H HN 0.676 nan 8.280 nan 0.000 0.504 197 E N 3.234 123.436 120.200 0.004 0.000 2.072 197 E HA -0.054 4.296 4.350 0.000 0.000 0.190 197 E C 0.174 176.881 176.600 0.178 0.000 0.982 197 E CA 1.023 57.441 56.400 0.030 0.000 0.803 197 E CB 0.251 29.894 29.700 -0.096 0.000 0.755 197 E HN 0.533 nan 8.360 nan 0.000 0.453 198 F N -1.436 118.607 119.950 0.156 0.000 2.708 198 F HA 0.431 4.958 4.527 0.000 0.000 0.309 198 F C -0.640 175.210 175.800 0.085 0.000 1.120 198 F CA -1.505 56.569 58.000 0.123 0.000 0.978 198 F CB 0.343 39.481 39.000 0.231 0.000 1.283 198 F HN -0.372 nan 8.300 nan 0.000 0.439 199 N N 2.021 120.873 118.700 0.253 0.000 2.399 199 N HA 0.283 5.023 4.740 0.000 0.000 0.250 199 N C 1.173 176.818 175.510 0.225 0.000 1.272 199 N CA -0.448 52.678 53.050 0.127 0.000 0.928 199 N CB 1.205 39.697 38.487 0.009 0.000 1.158 199 N HN 0.898 nan 8.380 nan 0.000 0.463 200 L N 0.421 121.725 121.223 0.135 0.000 2.189 200 L HA -0.196 4.144 4.340 0.000 0.000 0.214 200 L C 1.167 178.125 176.870 0.146 0.000 1.097 200 L CA 1.383 56.319 54.840 0.162 0.000 0.764 200 L CB -0.343 41.799 42.059 0.139 0.000 0.900 200 L HN 0.691 nan 8.230 nan 0.000 0.436 201 N N -2.166 116.589 118.700 0.090 0.000 2.299 201 N HA -0.004 4.736 4.740 0.000 0.000 0.246 201 N C 1.327 176.815 175.510 -0.036 0.000 1.254 201 N CA -0.193 52.882 53.050 0.042 0.000 0.879 201 N CB 0.357 38.860 38.487 0.028 0.000 1.214 201 N HN -0.062 nan 8.380 nan 0.000 0.510 202 K N 0.922 121.270 120.400 -0.087 0.000 2.103 202 K HA -0.013 4.307 4.320 0.000 0.000 0.204 202 K C -0.676 175.581 176.600 -0.571 0.000 1.052 202 K CA 1.236 57.309 56.287 -0.355 0.000 0.945 202 K CB -0.105 32.111 32.500 -0.473 0.000 0.722 202 K HN 0.333 nan 8.250 nan 0.000 0.443 203 Y N 0.025 120.275 120.300 -0.084 0.000 2.364 203 Y HA 0.233 4.783 4.550 0.000 0.000 0.340 203 Y C 0.857 176.720 175.900 -0.061 0.000 0.975 203 Y CA -0.454 57.577 58.100 -0.115 0.000 1.089 203 Y CB 2.317 40.637 38.460 -0.234 0.000 1.192 203 Y HN 0.066 nan 8.280 nan 0.000 0.454 204 S N -0.725 115.030 115.700 0.091 0.000 2.539 204 S HA 0.171 4.641 4.470 0.000 0.000 0.221 204 S C 0.382 175.008 174.600 0.043 0.000 0.987 204 S CA -0.266 57.966 58.200 0.053 0.000 0.929 204 S CB 0.358 63.575 63.200 0.028 0.000 0.832 204 S HN 0.408 nan 8.310 nan 0.000 0.492 205 S N 0.237 115.964 115.700 0.046 0.000 2.537 205 S HA 0.487 4.957 4.470 0.000 0.000 0.301 205 S C 0.850 175.437 174.600 -0.023 0.000 1.092 205 S CA -0.393 57.812 58.200 0.008 0.000 1.048 205 S CB 1.488 64.689 63.200 0.001 0.000 1.053 205 S HN 0.211 nan 8.310 nan 0.000 0.501 206 T N 2.917 117.452 114.554 -0.032 0.000 2.951 206 T HA -0.072 4.278 4.350 0.000 0.000 0.268 206 T C 1.642 176.290 174.700 -0.086 0.000 1.073 206 T CA 1.633 63.702 62.100 -0.052 0.000 1.134 206 T CB -0.189 68.655 68.868 -0.041 0.000 0.884 206 T HN 0.853 nan 8.240 nan 0.000 0.479 207 E N 1.389 121.540 120.200 -0.082 0.000 2.112 207 E HA -0.066 4.284 4.350 0.000 0.000 0.190 207 E C 1.796 178.301 176.600 -0.157 0.000 0.979 207 E CA 0.783 57.123 56.400 -0.100 0.000 0.814 207 E CB -0.302 29.357 29.700 -0.070 0.000 0.762 207 E HN 0.463 nan 8.360 nan 0.000 0.460 208 E N 0.863 120.966 120.200 -0.161 0.000 2.204 208 E HA -0.126 4.224 4.350 0.000 0.000 0.195 208 E C 2.119 178.333 176.600 -0.643 0.000 0.990 208 E CA 1.145 57.379 56.400 -0.276 0.000 0.821 208 E CB 0.143 29.802 29.700 -0.069 0.000 0.750 208 E HN 0.152 nan 8.360 nan 0.000 0.477 209 V N 1.041 120.675 119.914 -0.467 0.000 2.649 209 V HA -0.164 3.956 4.120 0.000 0.000 0.248 209 V C 2.126 178.007 176.094 -0.356 0.000 1.054 209 V CA 0.995 62.979 62.300 -0.526 0.000 1.073 209 V CB -0.211 31.473 31.823 -0.232 0.000 0.699 209 V HN 0.262 nan 8.190 nan 0.000 0.463 210 L N -0.592 120.487 121.223 -0.240 0.000 2.056 210 L HA -0.120 4.220 4.340 0.000 0.000 0.207 210 L C 2.457 179.223 176.870 -0.172 0.000 1.078 210 L CA 1.069 55.809 54.840 -0.167 0.000 0.749 210 L CB -0.604 41.378 42.059 -0.128 0.000 0.901 210 L HN 0.196 nan 8.230 nan 0.000 0.433 211 V N 0.048 119.833 119.914 -0.215 0.000 2.358 211 V HA -0.233 3.887 4.120 0.000 0.000 0.246 211 V C 2.733 178.713 176.094 -0.190 0.000 1.047 211 V CA 1.742 63.935 62.300 -0.177 0.000 1.035 211 V CB -0.684 31.039 31.823 -0.166 0.000 0.658 211 V HN 0.453 nan 8.190 nan 0.000 0.452 212 A N -0.038 122.566 122.820 -0.361 0.000 1.902 212 A HA -0.094 4.226 4.320 0.000 0.000 0.217 212 A C 2.433 179.990 177.584 -0.046 0.000 1.181 212 A CA 2.015 53.873 52.037 -0.298 0.000 0.623 212 A CB -0.808 17.708 19.000 -0.808 0.000 0.818 212 A HN 0.549 nan 8.150 nan 0.000 0.443 213 A N 0.774 123.566 122.820 -0.046 0.000 1.851 213 A HA -0.249 4.071 4.320 0.000 0.000 0.216 213 A C 1.712 179.324 177.584 0.047 0.000 1.195 213 A CA 2.014 54.111 52.037 0.099 0.000 0.622 213 A CB -0.984 18.039 19.000 0.040 0.000 0.831 213 A HN 0.593 nan 8.150 nan 0.000 0.444 214 N N -0.835 117.855 118.700 -0.017 0.000 2.635 214 N HA -0.063 4.677 4.740 0.000 0.000 0.191 214 N C 1.235 176.760 175.510 0.026 0.000 1.155 214 N CA 1.105 54.143 53.050 -0.019 0.000 0.927 214 N CB -0.114 38.347 38.487 -0.043 0.000 0.976 214 N HN 0.611 nan 8.380 nan 0.000 0.448 215 K N 0.053 120.487 120.400 0.057 0.000 2.353 215 K HA 0.246 4.566 4.320 0.000 0.000 0.195 215 K C -0.231 176.461 176.600 0.153 0.000 1.031 215 K CA -0.141 56.198 56.287 0.088 0.000 1.079 215 K CB 0.488 33.028 32.500 0.066 0.000 0.857 215 K HN 0.095 nan 8.250 nan 0.000 0.535 216 I N 2.250 122.940 120.570 0.201 0.000 2.598 216 I HA -0.021 4.149 4.170 0.000 0.000 0.284 216 I C -0.215 176.162 176.117 0.433 0.000 1.140 216 I CA -0.234 61.241 61.300 0.292 0.000 1.420 216 I CB 0.985 39.178 38.000 0.322 0.000 1.387 216 I HN -0.212 nan 8.210 nan 0.000 0.553 217 V N 6.622 126.702 119.914 0.278 0.000 2.532 217 V HA 0.165 4.285 4.120 0.000 0.000 0.295 217 V C 0.230 176.179 176.094 -0.241 0.000 1.041 217 V CA -0.668 61.709 62.300 0.128 0.000 0.926 217 V CB 1.600 33.440 31.823 0.027 0.000 0.992 217 V HN 0.712 nan 8.190 nan 0.000 0.457 218 Q N 2.567 121.830 119.800 -0.895 0.000 2.311 218 Q HA 0.163 4.503 4.340 0.000 0.000 0.272 218 Q C 0.484 176.127 176.000 -0.594 0.000 1.012 218 Q CA 0.015 55.001 55.803 -1.362 0.000 0.891 218 Q CB 0.574 28.377 28.738 -1.560 0.000 1.201 218 Q HN 0.548 nan 8.270 nan 0.000 0.391 219 R N 2.396 122.617 120.500 -0.465 0.000 2.334 219 R HA 0.231 4.571 4.340 0.000 0.000 0.216 219 R C 0.598 176.765 176.300 -0.221 0.000 0.905 219 R CA 0.595 56.541 56.100 -0.257 0.000 1.064 219 R CB 0.451 30.646 30.300 -0.174 0.000 1.046 219 R HN 0.993 nan 8.270 nan 0.000 0.508 220 G N -0.494 108.141 108.800 -0.276 0.000 2.752 220 G HA2 0.101 4.061 3.960 0.000 0.000 0.234 220 G HA3 0.101 4.061 3.960 0.000 0.000 0.234 220 G C -0.042 174.766 174.900 -0.153 0.000 1.367 220 G CA -0.566 44.419 45.100 -0.191 0.000 0.879 220 G HN 0.668 nan 8.290 nan 0.000 0.563 221 G N -1.930 106.800 108.800 -0.117 0.000 2.238 221 G HA2 0.541 4.501 3.960 0.000 0.000 0.276 221 G HA3 0.541 4.501 3.960 0.000 0.000 0.276 221 G C -0.027 174.813 174.900 -0.099 0.000 1.744 221 G CA 0.335 45.374 45.100 -0.102 0.000 0.912 221 G HN 0.877 nan 8.290 nan 0.000 0.744 222 R N -0.102 120.334 120.500 -0.106 0.000 2.313 222 R HA 0.169 4.509 4.340 0.000 0.000 0.199 222 R C 0.425 176.594 176.300 -0.217 0.000 0.958 222 R CA 0.684 56.709 56.100 -0.126 0.000 1.047 222 R CB 0.211 30.445 30.300 -0.110 0.000 0.955 222 R HN 0.529 nan 8.270 nan 0.000 0.481 223 Q N -1.603 118.062 119.800 -0.225 0.000 2.511 223 Q HA 0.302 4.642 4.340 0.000 0.000 0.289 223 Q C -1.205 174.777 176.000 -0.029 0.000 1.021 223 Q CA -0.456 55.110 55.803 -0.396 0.000 0.785 223 Q CB 2.547 31.007 28.738 -0.463 0.000 1.472 223 Q HN -0.169 nan 8.270 nan 0.000 0.411 224 T N 1.917 116.643 114.554 0.286 0.000 3.253 224 T HA 0.314 4.664 4.350 0.000 0.000 0.391 224 T C -0.376 174.548 174.700 0.374 0.000 1.527 224 T CA -0.486 61.803 62.100 0.314 0.000 1.268 224 T CB 0.045 69.083 68.868 0.283 0.000 1.126 224 T HN 0.308 nan 8.240 nan 0.000 0.620 225 M N 2.564 122.362 119.600 0.329 0.000 3.586 225 M HA 0.147 4.627 4.480 0.000 0.000 0.225 225 M C 1.474 177.794 176.300 0.033 0.000 1.428 225 M CA -0.031 55.374 55.300 0.175 0.000 1.613 225 M CB -1.132 31.529 32.600 0.102 0.000 1.063 225 M HN 0.337 nan 8.290 nan 0.000 0.593 226 T N 1.104 115.676 114.554 0.029 0.000 2.720 226 T HA -0.157 4.193 4.350 0.000 0.000 0.268 226 T C 1.979 176.478 174.700 -0.333 0.000 1.037 226 T CA 1.937 63.844 62.100 -0.322 0.000 1.144 226 T CB 0.128 68.991 68.868 -0.009 0.000 0.864 226 T HN 0.678 nan 8.240 nan 0.000 0.444 227 A N 1.389 124.103 122.820 -0.178 0.000 1.883 227 A HA -0.041 4.279 4.320 0.000 0.000 0.217 227 A C 2.259 179.750 177.584 -0.155 0.000 1.186 227 A CA 1.491 53.439 52.037 -0.148 0.000 0.624 227 A CB -0.886 18.037 19.000 -0.128 0.000 0.822 227 A HN 0.424 nan 8.150 nan 0.000 0.444 228 L N 0.074 121.209 121.223 -0.147 0.000 2.131 228 L HA -0.025 4.315 4.340 0.000 0.000 0.210 228 L C 2.300 179.068 176.870 -0.170 0.000 1.092 228 L CA 2.250 57.023 54.840 -0.112 0.000 0.759 228 L CB -0.874 41.150 42.059 -0.058 0.000 0.903 228 L HN 0.295 nan 8.230 nan 0.000 0.435 229 G N -0.385 108.209 108.800 -0.342 0.000 2.394 229 G HA2 -0.181 3.779 3.960 0.000 0.000 0.215 229 G HA3 -0.181 3.779 3.960 0.000 0.000 0.215 229 G C 1.605 176.330 174.900 -0.291 0.000 1.165 229 G CA 0.990 45.833 45.100 -0.428 0.000 0.784 229 G HN 0.444 nan 8.290 nan 0.000 0.535 230 I N 0.709 121.114 120.570 -0.275 0.000 2.163 230 I HA -0.128 4.042 4.170 0.000 0.000 0.240 230 I C 2.432 178.503 176.117 -0.076 0.000 1.081 230 I CA 1.534 62.749 61.300 -0.141 0.000 1.353 230 I CB -0.258 37.678 38.000 -0.107 0.000 1.054 230 I HN 0.121 nan 8.210 nan 0.000 0.407 231 D N 0.476 120.832 120.400 -0.073 0.000 2.149 231 D HA -0.178 4.462 4.640 0.000 0.000 0.198 231 D C 2.019 178.308 176.300 -0.019 0.000 0.990 231 D CA 1.497 55.479 54.000 -0.029 0.000 0.839 231 D CB 0.129 40.913 40.800 -0.028 0.000 0.948 231 D HN 0.156 nan 8.370 nan 0.000 0.460 232 T N -0.806 113.716 114.554 -0.053 0.000 2.904 232 T HA 0.016 4.366 4.350 0.000 0.000 0.267 232 T C 1.838 176.516 174.700 -0.035 0.000 1.059 232 T CA 1.060 63.134 62.100 -0.044 0.000 1.137 232 T CB -0.229 68.582 68.868 -0.096 0.000 0.879 232 T HN 0.239 nan 8.240 nan 0.000 0.467 233 A N 1.826 124.601 122.820 -0.075 0.000 1.897 233 A HA -0.021 4.299 4.320 0.000 0.000 0.215 233 A C 2.270 179.822 177.584 -0.054 0.000 1.181 233 A CA 1.476 53.446 52.037 -0.112 0.000 0.620 233 A CB -0.511 18.391 19.000 -0.163 0.000 0.821 233 A HN 0.420 nan 8.150 nan 0.000 0.443 234 R N 0.787 121.317 120.500 0.051 0.000 2.080 234 R HA -0.169 4.171 4.340 0.000 0.000 0.236 234 R C 1.739 178.138 176.300 0.166 0.000 1.137 234 R CA 2.054 58.262 56.100 0.180 0.000 0.943 234 R CB -0.260 30.116 30.300 0.127 0.000 0.846 234 R HN 0.579 nan 8.270 nan 0.000 0.431 235 K N -1.258 119.201 120.400 0.099 0.000 2.372 235 K HA 0.122 4.442 4.320 0.000 0.000 0.200 235 K C 0.876 177.530 176.600 0.089 0.000 1.022 235 K CA 0.273 56.614 56.287 0.091 0.000 1.125 235 K CB 0.813 33.350 32.500 0.062 0.000 0.855 235 K HN 0.227 nan 8.250 nan 0.000 0.524 236 E N 0.120 120.382 120.200 0.103 0.000 2.713 236 E HA 0.176 4.526 4.350 0.000 0.000 0.201 236 E C 1.671 178.328 176.600 0.095 0.000 0.935 236 E CA 0.490 56.963 56.400 0.121 0.000 1.273 236 E CB 0.213 30.048 29.700 0.224 0.000 1.221 236 E HN 0.278 nan 8.360 nan 0.000 0.547 237 A N 1.012 123.906 122.820 0.124 0.000 1.855 237 A HA -0.038 4.282 4.320 0.000 0.000 0.215 237 A C 1.118 178.687 177.584 -0.024 0.000 1.191 237 A CA 0.859 52.893 52.037 -0.006 0.000 0.613 237 A CB -0.716 18.191 19.000 -0.155 0.000 0.829 237 A HN 0.269 nan 8.150 nan 0.000 0.442 238 F N 1.874 121.863 119.950 0.065 0.000 2.668 238 F HA 0.179 4.706 4.527 0.000 0.000 0.365 238 F C 0.746 176.566 175.800 0.033 0.000 1.165 238 F CA 0.168 58.196 58.000 0.046 0.000 1.344 238 F CB -0.219 38.807 39.000 0.044 0.000 1.658 238 F HN 0.209 nan 8.300 nan 0.000 0.620 239 T N -3.997 110.669 114.554 0.186 0.000 2.886 239 T HA 0.178 4.528 4.350 0.000 0.000 0.292 239 T C 0.737 175.483 174.700 0.077 0.000 1.012 239 T CA -0.853 61.312 62.100 0.108 0.000 0.982 239 T CB 2.044 70.953 68.868 0.067 0.000 1.018 239 T HN 0.399 nan 8.240 nan 0.000 0.451 240 E N 1.986 122.222 120.200 0.060 0.000 2.136 240 E HA -0.289 4.061 4.350 0.000 0.000 0.202 240 E C 2.224 178.841 176.600 0.028 0.000 1.019 240 E CA 1.867 58.293 56.400 0.044 0.000 0.819 240 E CB -0.488 29.232 29.700 0.032 0.000 0.739 240 E HN 0.857 nan 8.360 nan 0.000 0.458 241 A N 0.989 123.820 122.820 0.018 0.000 1.948 241 A HA -0.200 4.120 4.320 0.000 0.000 0.220 241 A C 2.104 179.679 177.584 -0.014 0.000 1.177 241 A CA 1.742 53.779 52.037 -0.000 0.000 0.636 241 A CB -0.448 18.548 19.000 -0.006 0.000 0.815 241 A HN 0.224 nan 8.150 nan 0.000 0.449 242 R N -1.907 118.584 120.500 -0.016 0.000 2.317 242 R HA 0.247 4.587 4.340 0.000 0.000 0.208 242 R C 1.113 177.416 176.300 0.004 0.000 0.914 242 R CA 0.556 56.633 56.100 -0.039 0.000 1.060 242 R CB 0.136 30.378 30.300 -0.097 0.000 1.015 242 R HN 0.707 nan 8.270 nan 0.000 0.498 243 G N 0.034 108.851 108.800 0.029 0.000 2.192 243 G HA2 -0.228 3.732 3.960 0.000 0.000 0.193 243 G HA3 -0.228 3.732 3.960 0.000 0.000 0.193 243 G C 0.192 175.141 174.900 0.082 0.000 0.999 243 G CA -0.232 44.898 45.100 0.049 0.000 0.659 243 G HN 0.415 nan 8.290 nan 0.000 0.503 244 A N 0.741 123.625 122.820 0.108 0.000 2.520 244 A HA 0.600 4.920 4.320 0.000 0.000 0.245 244 A C 0.752 178.387 177.584 0.085 0.000 1.072 244 A CA 0.430 52.553 52.037 0.143 0.000 0.761 244 A CB 0.092 19.202 19.000 0.183 0.000 1.004 244 A HN 0.507 nan 8.150 nan 0.000 0.499 245 R N 1.836 122.380 120.500 0.074 0.000 2.221 245 R HA 0.244 4.584 4.340 0.000 0.000 0.327 245 R C 0.380 176.698 176.300 0.029 0.000 1.033 245 R CA -0.585 55.543 56.100 0.047 0.000 0.887 245 R CB 1.065 31.392 30.300 0.045 0.000 1.057 245 R HN 0.824 nan 8.270 nan 0.000 0.455 246 R N 1.652 122.166 120.500 0.024 0.000 2.504 246 R HA -0.078 4.262 4.340 0.000 0.000 0.291 246 R C 0.722 177.027 176.300 0.009 0.000 0.974 246 R CA 1.716 57.824 56.100 0.014 0.000 1.077 246 R CB 0.109 30.417 30.300 0.014 0.000 0.926 246 R HN 0.939 nan 8.270 nan 0.000 0.407 247 G N 2.563 111.363 108.800 0.000 0.000 2.336 247 G HA2 -0.303 3.657 3.960 0.000 0.000 0.233 247 G HA3 -0.303 3.657 3.960 0.000 0.000 0.233 247 G C 0.094 174.992 174.900 -0.003 0.000 1.053 247 G CA 0.063 45.163 45.100 -0.001 0.000 0.625 247 G HN 0.589 nan 8.290 nan 0.000 0.511 248 V N 1.743 121.656 119.914 -0.001 0.000 2.999 248 V HA 0.412 4.532 4.120 0.000 0.000 0.307 248 V C 1.050 177.127 176.094 -0.029 0.000 1.084 248 V CA 0.460 62.761 62.300 0.002 0.000 1.155 248 V CB 1.374 33.208 31.823 0.018 0.000 0.975 248 V HN 0.527 nan 8.190 nan 0.000 0.490 249 K N 3.713 124.105 120.400 -0.014 0.000 2.383 249 K HA 0.153 4.473 4.320 0.000 0.000 0.286 249 K C -0.197 176.344 176.600 -0.099 0.000 1.051 249 K CA 0.370 56.635 56.287 -0.037 0.000 0.974 249 K CB 0.096 32.609 32.500 0.022 0.000 0.968 249 K HN 0.580 nan 8.250 nan 0.000 0.475 250 K N 2.931 123.187 120.400 -0.240 0.000 2.297 250 K HA 0.300 4.620 4.320 0.000 0.000 0.286 250 K C -0.908 175.565 176.600 -0.212 0.000 1.053 250 K CA -0.700 55.261 56.287 -0.543 0.000 0.940 250 K CB 1.232 33.096 32.500 -1.059 0.000 1.019 250 K HN 0.235 nan 8.250 nan 0.000 0.475 251 V N 4.598 124.558 119.914 0.077 0.000 2.531 251 V HA 0.354 4.474 4.120 0.000 0.000 0.301 251 V C -0.566 175.818 176.094 0.485 0.000 1.034 251 V CA -0.806 61.667 62.300 0.287 0.000 0.865 251 V CB 1.659 33.624 31.823 0.236 0.000 0.995 251 V HN 0.798 nan 8.190 nan 0.000 0.424 252 M N 5.308 125.165 119.600 0.429 0.000 2.227 252 M HA 0.671 5.151 4.480 0.000 0.000 0.335 252 M C -1.656 174.833 176.300 0.315 0.000 1.053 252 M CA -0.568 54.939 55.300 0.345 0.000 0.973 252 M CB 1.738 34.521 32.600 0.305 0.000 1.623 252 M HN 0.460 nan 8.290 nan 0.000 0.434 253 V N 6.468 126.519 119.914 0.228 0.000 2.350 253 V HA 0.421 4.541 4.120 0.000 0.000 0.285 253 V C -0.621 175.585 176.094 0.188 0.000 1.014 253 V CA -0.615 61.823 62.300 0.229 0.000 0.831 253 V CB 1.219 33.135 31.823 0.154 0.000 1.000 253 V HN 0.704 nan 8.190 nan 0.000 0.433 254 I N 5.522 126.211 120.570 0.198 0.000 2.359 254 I HA 0.504 4.674 4.170 0.000 0.000 0.294 254 I C -0.159 176.063 176.117 0.175 0.000 0.987 254 I CA -0.305 61.101 61.300 0.177 0.000 1.225 254 I CB 1.904 39.990 38.000 0.144 0.000 1.366 254 I HN 0.284 nan 8.210 nan 0.000 0.466 255 V N 4.962 124.983 119.914 0.178 0.000 2.443 255 V HA 0.663 4.783 4.120 0.000 0.000 0.293 255 V C -0.120 176.074 176.094 0.167 0.000 1.021 255 V CA -0.352 62.009 62.300 0.102 0.000 0.848 255 V CB 1.570 33.381 31.823 -0.019 0.000 0.998 255 V HN 0.826 nan 8.190 nan 0.000 0.424 256 T N 1.825 116.493 114.554 0.190 0.000 2.864 256 T HA 0.510 4.860 4.350 0.000 0.000 0.299 256 T C -0.831 174.068 174.700 0.331 0.000 1.166 256 T CA -0.293 61.965 62.100 0.264 0.000 1.007 256 T CB 1.947 71.026 68.868 0.352 0.000 1.219 256 T HN 0.869 nan 8.240 nan 0.000 0.506 257 D N 0.303 120.901 120.400 0.330 0.000 2.650 257 D HA 0.416 5.056 4.640 0.000 0.000 0.265 257 D C 0.274 176.669 176.300 0.159 0.000 1.339 257 D CA -0.291 53.920 54.000 0.352 0.000 0.816 257 D CB 0.211 41.188 40.800 0.295 0.000 1.091 257 D HN 0.824 nan 8.370 nan 0.000 0.483 258 G N -0.377 108.518 108.800 0.158 0.000 2.556 258 G HA2 0.326 4.286 3.960 0.000 0.000 0.294 258 G HA3 0.326 4.286 3.960 0.000 0.000 0.294 258 G C -1.291 173.710 174.900 0.168 0.000 1.516 258 G CA -0.935 44.098 45.100 -0.111 0.000 0.824 258 G HN 0.019 nan 8.290 nan 0.000 0.535 259 E N 0.593 120.856 120.200 0.105 0.000 2.413 259 E HA 0.324 4.674 4.350 0.000 0.000 0.263 259 E C 0.885 177.507 176.600 0.036 0.000 1.015 259 E CA 0.272 56.782 56.400 0.184 0.000 0.916 259 E CB 0.717 30.495 29.700 0.130 0.000 0.947 259 E HN 0.574 nan 8.360 nan 0.000 0.440 260 S N 2.343 118.076 115.700 0.055 0.000 2.580 260 S HA 0.102 4.572 4.470 0.000 0.000 0.274 260 S C 0.699 175.241 174.600 -0.097 0.000 1.329 260 S CA -0.686 57.528 58.200 0.024 0.000 1.036 260 S CB 0.811 64.035 63.200 0.042 0.000 0.919 260 S HN 0.522 nan 8.310 nan 0.000 0.515 261 H N 1.289 120.348 119.070 -0.020 0.000 2.495 261 H HA -0.024 4.532 4.556 0.000 0.000 0.287 261 H C 0.327 175.548 175.328 -0.179 0.000 1.033 261 H CA 1.439 57.462 56.048 -0.043 0.000 1.307 261 H CB 0.032 29.788 29.762 -0.009 0.000 1.401 261 H HN 0.825 nan 8.280 nan 0.000 0.555 262 D N 0.500 120.785 120.400 -0.191 0.000 2.738 262 D HA -0.078 4.562 4.640 0.000 0.000 0.246 262 D C 0.959 176.879 176.300 -0.634 0.000 1.270 262 D CA -0.309 53.295 54.000 -0.661 0.000 0.833 262 D CB -0.759 39.803 40.800 -0.398 0.000 1.040 262 D HN 0.262 nan 8.370 nan 0.000 0.487 263 N N 1.081 119.555 118.700 -0.376 0.000 2.609 263 N HA -0.231 4.509 4.740 0.000 0.000 0.190 263 N C 0.869 176.311 175.510 -0.114 0.000 1.157 263 N CA 0.365 53.307 53.050 -0.180 0.000 0.918 263 N CB -0.668 37.779 38.487 -0.065 0.000 0.978 263 N HN 0.468 nan 8.380 nan 0.000 0.448 264 Y N 1.022 121.334 120.300 0.020 0.000 2.529 264 Y HA 0.269 4.819 4.550 0.000 0.000 0.290 264 Y C 1.623 177.527 175.900 0.008 0.000 1.177 264 Y CA -0.288 57.820 58.100 0.013 0.000 1.305 264 Y CB -0.297 38.173 38.460 0.016 0.000 1.047 264 Y HN 0.160 nan 8.280 nan 0.000 0.522 265 R N -0.864 119.687 120.500 0.085 0.000 2.572 265 R HA 0.283 4.623 4.340 0.000 0.000 0.370 265 R C 0.742 177.046 176.300 0.006 0.000 1.005 265 R CA -0.101 56.055 56.100 0.093 0.000 1.146 265 R CB -0.480 29.896 30.300 0.125 0.000 1.390 265 R HN 0.271 nan 8.270 nan 0.000 0.553 266 L N 1.919 123.126 121.223 -0.026 0.000 2.109 266 L HA 0.045 4.385 4.340 0.000 0.000 0.207 266 L C 2.276 179.135 176.870 -0.020 0.000 1.086 266 L CA 1.804 56.621 54.840 -0.038 0.000 0.760 266 L CB -0.299 41.732 42.059 -0.047 0.000 0.910 266 L HN 0.233 nan 8.230 nan 0.000 0.437 267 K N -0.813 119.584 120.400 -0.005 0.000 2.002 267 K HA -0.246 4.075 4.320 0.000 0.000 0.209 267 K C 2.023 178.621 176.600 -0.003 0.000 1.048 267 K CA 2.023 58.306 56.287 -0.006 0.000 0.930 267 K CB -0.112 32.391 32.500 0.004 0.000 0.714 267 K HN 0.462 nan 8.250 nan 0.000 0.438 268 Q N 0.049 119.855 119.800 0.009 0.000 2.061 268 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 268 Q C 2.119 178.121 176.000 0.004 0.000 0.984 268 Q CA 1.829 57.638 55.803 0.011 0.000 0.846 268 Q CB -0.144 28.609 28.738 0.025 0.000 0.902 268 Q HN 0.123 nan 8.270 nan 0.000 0.421 269 V N 0.828 120.741 119.914 -0.002 0.000 2.407 269 V HA -0.226 3.894 4.120 0.000 0.000 0.248 269 V C 2.075 178.163 176.094 -0.010 0.000 1.055 269 V CA 1.213 63.508 62.300 -0.008 0.000 1.049 269 V CB -0.434 31.374 31.823 -0.024 0.000 0.662 269 V HN 0.371 nan 8.190 nan 0.000 0.455 270 I N -0.134 120.425 120.570 -0.018 0.000 2.286 270 I HA -0.185 3.985 4.170 0.000 0.000 0.245 270 I C 2.524 178.629 176.117 -0.021 0.000 1.104 270 I CA 1.482 62.768 61.300 -0.024 0.000 1.397 270 I CB -1.298 36.681 38.000 -0.036 0.000 1.072 270 I HN 0.361 nan 8.210 nan 0.000 0.417 271 Q N 1.441 121.230 119.800 -0.018 0.000 2.135 271 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 271 Q C 1.611 177.605 176.000 -0.010 0.000 0.981 271 Q CA 1.864 57.657 55.803 -0.016 0.000 0.856 271 Q CB -0.287 28.445 28.738 -0.011 0.000 0.902 271 Q HN 0.381 nan 8.270 nan 0.000 0.425 272 D N -1.410 118.989 120.400 -0.002 0.000 2.264 272 D HA -0.081 4.559 4.640 0.000 0.000 0.208 272 D C 1.512 177.818 176.300 0.010 0.000 0.966 272 D CA 0.733 54.736 54.000 0.006 0.000 0.864 272 D CB -0.236 40.572 40.800 0.013 0.000 0.933 272 D HN 0.321 nan 8.370 nan 0.000 0.499 273 C N 0.623 119.927 119.300 0.007 0.000 2.475 273 C HA 0.018 4.478 4.460 0.000 0.000 0.279 273 C C 2.486 177.469 174.990 -0.011 0.000 1.322 273 C CA 0.110 59.136 59.018 0.014 0.000 1.734 273 C CB -0.240 27.511 27.740 0.018 0.000 2.005 273 C HN 0.321 nan 8.230 nan 0.000 0.495 274 E N 1.298 121.483 120.200 -0.025 0.000 2.047 274 E HA -0.162 4.188 4.350 0.000 0.000 0.191 274 E C 1.461 178.045 176.600 -0.027 0.000 0.987 274 E CA 1.374 57.752 56.400 -0.037 0.000 0.799 274 E CB -0.549 29.126 29.700 -0.041 0.000 0.752 274 E HN 0.584 nan 8.360 nan 0.000 0.449 275 D N 0.729 121.119 120.400 -0.017 0.000 2.265 275 D HA -0.120 4.520 4.640 0.000 0.000 0.208 275 D C 0.940 177.233 176.300 -0.013 0.000 0.977 275 D CA 0.855 54.847 54.000 -0.012 0.000 0.871 275 D CB -0.019 40.778 40.800 -0.005 0.000 0.925 275 D HN 0.266 nan 8.370 nan 0.000 0.485 276 E N 0.050 120.241 120.200 -0.015 0.000 2.501 276 E HA 0.079 4.429 4.350 0.000 0.000 0.200 276 E C -0.516 176.053 176.600 -0.051 0.000 1.016 276 E CA -0.252 56.134 56.400 -0.023 0.000 0.921 276 E CB 0.179 29.876 29.700 -0.006 0.000 1.034 276 E HN 0.144 nan 8.360 nan 0.000 0.468 277 N N 1.385 120.058 118.700 -0.045 0.000 2.642 277 N HA -0.202 4.538 4.740 0.000 0.000 0.269 277 N C -0.869 174.592 175.510 -0.082 0.000 1.073 277 N CA 1.016 54.033 53.050 -0.055 0.000 0.748 277 N CB -1.012 37.448 38.487 -0.045 0.000 0.894 277 N HN 0.329 nan 8.380 nan 0.000 0.548 278 I N 1.140 121.666 120.570 -0.073 0.000 2.389 278 I HA 0.112 4.282 4.170 0.000 0.000 0.288 278 I C 0.413 176.505 176.117 -0.042 0.000 0.999 278 I CA -0.757 60.498 61.300 -0.076 0.000 1.129 278 I CB 1.628 39.615 38.000 -0.020 0.000 1.288 278 I HN -0.089 nan 8.210 nan 0.000 0.444 279 Q N 6.301 126.091 119.800 -0.016 0.000 2.313 279 Q HA 0.305 4.645 4.340 0.000 0.000 0.266 279 Q C -0.501 175.487 176.000 -0.020 0.000 0.989 279 Q CA 0.214 55.983 55.803 -0.058 0.000 0.890 279 Q CB 1.088 29.867 28.738 0.069 0.000 1.200 279 Q HN 0.516 nan 8.270 nan 0.000 0.396 280 R N 2.411 122.768 120.500 -0.238 0.000 2.437 280 R HA 0.513 4.853 4.340 0.000 0.000 0.310 280 R C -0.789 175.387 176.300 -0.206 0.000 0.955 280 R CA -0.432 55.615 56.100 -0.089 0.000 0.851 280 R CB 1.079 31.338 30.300 -0.069 0.000 1.161 280 R HN 0.327 nan 8.270 nan 0.000 0.446 281 F N 1.160 121.221 119.950 0.185 0.000 2.449 281 F HA 0.319 4.846 4.527 0.000 0.000 0.342 281 F C 0.362 176.297 175.800 0.226 0.000 1.127 281 F CA -0.704 57.460 58.000 0.273 0.000 0.975 281 F CB 2.061 41.218 39.000 0.263 0.000 1.146 281 F HN 0.411 nan 8.300 nan 0.000 0.444 282 S N 3.710 119.649 115.700 0.399 0.000 2.472 282 S HA 0.869 5.339 4.470 0.000 0.000 0.303 282 S C -0.848 173.940 174.600 0.314 0.000 1.099 282 S CA -0.712 57.683 58.200 0.325 0.000 1.077 282 S CB 1.532 64.904 63.200 0.286 0.000 1.031 282 S HN 0.494 nan 8.310 nan 0.000 0.487 283 I N 1.979 122.655 120.570 0.177 0.000 2.418 283 I HA 0.587 4.757 4.170 0.000 0.000 0.287 283 I C -0.167 175.968 176.117 0.029 0.000 1.008 283 I CA -0.898 60.425 61.300 0.038 0.000 1.104 283 I CB 1.792 39.747 38.000 -0.075 0.000 1.264 283 I HN 0.866 nan 8.210 nan 0.000 0.438 284 A N 7.752 130.558 122.820 -0.023 0.000 2.288 284 A HA 0.758 5.078 4.320 0.000 0.000 0.320 284 A C -0.483 177.155 177.584 0.090 0.000 1.217 284 A CA -0.468 51.589 52.037 0.032 0.000 0.840 284 A CB 0.508 19.420 19.000 -0.146 0.000 1.179 284 A HN 0.704 nan 8.150 nan 0.000 0.504 285 I N 3.745 124.445 120.570 0.218 0.000 2.312 285 I HA 0.123 4.293 4.170 0.000 0.000 0.291 285 I C 0.625 176.934 176.117 0.320 0.000 1.031 285 I CA -0.138 61.272 61.300 0.183 0.000 1.293 285 I CB 1.228 39.309 38.000 0.134 0.000 1.403 285 I HN 0.660 nan 8.210 nan 0.000 0.484 286 L N 5.754 127.120 121.223 0.240 0.000 2.591 286 L HA 0.106 4.447 4.340 0.000 0.000 0.228 286 L C 2.295 179.291 176.870 0.210 0.000 1.133 286 L CA 0.280 55.279 54.840 0.265 0.000 0.880 286 L CB -0.685 41.490 42.059 0.194 0.000 1.033 286 L HN 0.894 nan 8.230 nan 0.000 0.450 287 G N 0.663 109.533 108.800 0.116 0.000 2.875 287 G HA2 -0.368 3.592 3.960 0.000 0.000 0.220 287 G HA3 -0.368 3.592 3.960 0.000 0.000 0.220 287 G C 1.244 176.148 174.900 0.007 0.000 1.293 287 G CA 1.083 46.184 45.100 0.002 0.000 0.789 287 G HN 0.375 nan 8.290 nan 0.000 0.677 288 H N -0.510 118.617 119.070 0.094 0.000 2.400 288 H HA -0.158 4.399 4.556 0.000 0.000 0.295 288 H C 2.456 177.756 175.328 -0.047 0.000 1.118 288 H CA 1.955 58.004 56.048 0.001 0.000 1.256 288 H CB -0.389 29.332 29.762 -0.070 0.000 1.365 288 H HN 0.555 nan 8.280 nan 0.000 0.502 289 Y N 0.809 121.131 120.300 0.037 0.000 2.263 289 Y HA -0.083 4.467 4.550 0.000 0.000 0.292 289 Y C 1.594 177.511 175.900 0.027 0.000 1.130 289 Y CA 0.424 58.532 58.100 0.013 0.000 1.179 289 Y CB -0.019 38.450 38.460 0.015 0.000 0.998 289 Y HN 0.155 nan 8.280 nan 0.000 0.532 295 S N -0.500 115.290 115.700 0.151 0.000 2.562 295 S HA 0.241 4.711 4.470 0.000 0.000 0.281 295 S C 0.966 175.715 174.600 0.248 0.000 1.333 295 S CA 0.275 58.570 58.200 0.158 0.000 1.052 295 S CB 1.385 64.650 63.200 0.109 0.000 0.884 295 S HN 0.763 nan 8.310 nan 0.000 0.506 296 T N -0.896 113.763 114.554 0.175 0.000 3.069 296 T HA 0.199 4.549 4.350 0.000 0.000 0.252 296 T C 1.080 175.822 174.700 0.069 0.000 1.053 296 T CA -0.098 62.056 62.100 0.091 0.000 0.964 296 T CB -0.358 68.559 68.868 0.082 0.000 1.005 296 T HN 0.715 nan 8.240 nan 0.000 0.532 297 E N 2.138 122.382 120.200 0.074 0.000 2.035 297 E HA -0.256 4.094 4.350 0.000 0.000 0.204 297 E C 2.002 178.615 176.600 0.021 0.000 1.025 297 E CA 1.451 57.872 56.400 0.036 0.000 0.835 297 E CB -0.218 29.505 29.700 0.038 0.000 0.764 297 E HN 0.497 nan 8.360 nan 0.000 0.457 298 K N 0.037 120.475 120.400 0.062 0.000 2.147 298 K HA -0.170 4.150 4.320 0.000 0.000 0.205 298 K C 2.084 178.730 176.600 0.076 0.000 1.049 298 K CA 0.935 57.257 56.287 0.058 0.000 0.936 298 K CB -0.193 32.358 32.500 0.086 0.000 0.722 298 K HN 0.027 nan 8.250 nan 0.000 0.446 299 F N 1.103 120.994 119.950 -0.099 0.000 2.102 299 F HA -0.197 4.330 4.527 0.000 0.000 0.298 299 F C 1.747 177.459 175.800 -0.145 0.000 1.105 299 F CA 1.189 59.082 58.000 -0.178 0.000 1.239 299 F CB -0.654 38.013 39.000 -0.555 0.000 0.991 299 F HN -0.227 nan 8.300 nan 0.000 0.474 300 V N 0.481 120.228 119.914 -0.278 0.000 2.332 300 V HA -0.290 3.830 4.120 0.000 0.000 0.248 300 V C 2.417 178.262 176.094 -0.415 0.000 1.055 300 V CA 2.204 64.281 62.300 -0.371 0.000 1.038 300 V CB -0.810 30.910 31.823 -0.172 0.000 0.651 300 V HN 0.321 nan 8.190 nan 0.000 0.450 301 E N 0.520 120.569 120.200 -0.253 0.000 2.110 301 E HA -0.247 4.103 4.350 0.000 0.000 0.193 301 E C 2.172 178.635 176.600 -0.229 0.000 0.988 301 E CA 1.830 58.091 56.400 -0.232 0.000 0.804 301 E CB -0.263 29.361 29.700 -0.127 0.000 0.745 301 E HN 0.704 nan 8.360 nan 0.000 0.458 302 E N -0.363 119.731 120.200 -0.175 0.000 2.031 302 E HA -0.170 4.180 4.350 0.000 0.000 0.193 302 E C 1.830 178.326 176.600 -0.173 0.000 0.994 302 E CA 1.472 57.798 56.400 -0.123 0.000 0.800 302 E CB -0.111 29.575 29.700 -0.023 0.000 0.752 302 E HN 0.264 nan 8.360 nan 0.000 0.447 303 I N 1.491 121.899 120.570 -0.271 0.000 2.286 303 I HA -0.213 3.957 4.170 0.000 0.000 0.248 303 I C 2.224 178.177 176.117 -0.273 0.000 1.115 303 I CA 1.343 62.518 61.300 -0.208 0.000 1.392 303 I CB -1.060 36.831 38.000 -0.182 0.000 1.065 303 I HN 0.138 nan 8.210 nan 0.000 0.418 304 K N 1.083 121.116 120.400 -0.613 0.000 2.057 304 K HA -0.132 4.188 4.320 0.000 0.000 0.207 304 K C 2.149 178.575 176.600 -0.290 0.000 1.049 304 K CA 1.816 57.707 56.287 -0.659 0.000 0.931 304 K CB -0.236 31.798 32.500 -0.777 0.000 0.714 304 K HN 0.399 nan 8.250 nan 0.000 0.440 305 S N 0.838 116.399 115.700 -0.231 0.000 2.493 305 S HA -0.105 4.365 4.470 0.000 0.000 0.243 305 S C 1.786 176.321 174.600 -0.108 0.000 0.991 305 S CA 0.872 58.985 58.200 -0.145 0.000 0.957 305 S CB -0.488 62.644 63.200 -0.114 0.000 0.756 305 S HN 0.221 nan 8.310 nan 0.000 0.521 306 I N 1.215 121.728 120.570 -0.096 0.000 2.703 306 I HA 0.170 4.340 4.170 0.000 0.000 0.259 306 I C 1.670 177.755 176.117 -0.054 0.000 1.151 306 I CA 0.291 61.560 61.300 -0.051 0.000 1.470 306 I CB -0.493 37.502 38.000 -0.009 0.000 1.112 306 I HN 0.348 nan 8.210 nan 0.000 0.437 307 A N 0.681 123.472 122.820 -0.049 0.000 2.366 307 A HA 0.355 4.675 4.320 0.000 0.000 0.249 307 A C 0.394 177.846 177.584 -0.220 0.000 1.084 307 A CA -0.070 51.920 52.037 -0.078 0.000 0.794 307 A CB 0.210 19.251 19.000 0.069 0.000 1.034 307 A HN 0.210 nan 8.150 nan 0.000 0.491 308 S N 0.848 116.249 115.700 -0.497 0.000 2.601 308 S HA 0.267 4.737 4.470 0.000 0.000 0.271 308 S C 0.002 174.347 174.600 -0.425 0.000 1.305 308 S CA -0.625 57.233 58.200 -0.570 0.000 1.022 308 S CB 0.598 63.282 63.200 -0.859 0.000 0.940 308 S HN 0.688 nan 8.310 nan 0.000 0.525 309 E N 3.160 123.234 120.200 -0.209 0.000 2.373 309 E HA 0.206 4.556 4.350 0.000 0.000 0.267 309 E C -2.002 174.624 176.600 0.043 0.000 1.032 309 E CA -1.619 54.746 56.400 -0.057 0.000 0.889 309 E CB 0.159 29.830 29.700 -0.048 0.000 0.984 309 E HN 0.380 nan 8.360 nan 0.000 0.425 310 P HA 0.129 nan 4.420 nan 0.000 0.279 310 P C 0.393 177.761 177.300 0.113 0.000 1.239 310 P CA -0.249 62.897 63.100 0.076 0.000 0.789 310 P CB 1.009 32.740 31.700 0.052 0.000 0.933 311 T N 1.685 116.263 114.554 0.041 0.000 2.699 311 T HA -0.204 4.146 4.350 0.000 0.000 0.268 311 T C 1.564 176.310 174.700 0.075 0.000 1.036 311 T CA 2.227 64.354 62.100 0.045 0.000 1.147 311 T CB -0.454 68.396 68.868 -0.030 0.000 0.862 311 T HN 0.678 nan 8.240 nan 0.000 0.446 312 E N 0.950 121.167 120.200 0.028 0.000 2.209 312 E HA -0.148 4.202 4.350 0.000 0.000 0.196 312 E C 1.098 177.644 176.600 -0.090 0.000 0.993 312 E CA 0.899 57.288 56.400 -0.019 0.000 0.819 312 E CB -0.057 29.630 29.700 -0.022 0.000 0.745 312 E HN 0.202 nan 8.360 nan 0.000 0.477 313 K N 0.057 120.413 120.400 -0.073 0.000 2.832 313 K HA 0.215 4.535 4.320 0.000 0.000 0.211 313 K C -0.085 176.301 176.600 -0.357 0.000 1.112 313 K CA -0.100 56.080 56.287 -0.178 0.000 1.108 313 K CB 0.555 32.965 32.500 -0.150 0.000 0.899 313 K HN 0.328 nan 8.250 nan 0.000 0.464 314 H N -1.690 117.355 119.070 -0.043 0.000 3.337 314 H HA 0.085 4.641 4.556 0.000 0.000 0.222 314 H C -0.600 174.835 175.328 0.179 0.000 0.942 314 H CA -0.275 55.768 56.048 -0.008 0.000 1.006 314 H CB 0.527 30.155 29.762 -0.224 0.000 1.252 314 H HN 0.111 nan 8.280 nan 0.000 0.624 315 F N 1.880 121.830 119.950 -0.001 0.000 2.408 315 F HA 0.513 5.040 4.527 0.000 0.000 0.344 315 F C -1.147 174.536 175.800 -0.196 0.000 1.112 315 F CA -0.770 57.228 58.000 -0.002 0.000 1.096 315 F CB 0.400 39.369 39.000 -0.052 0.000 1.129 315 F HN -0.257 nan 8.300 nan 0.000 0.486 316 F N 3.989 123.420 119.950 -0.865 0.000 2.575 316 F HA 0.441 4.968 4.527 0.000 0.000 0.330 316 F C -0.205 174.933 175.800 -1.104 0.000 1.056 316 F CA -0.937 56.611 58.000 -0.754 0.000 0.964 316 F CB 1.558 40.377 39.000 -0.303 0.000 1.258 316 F HN 0.455 nan 8.300 nan 0.000 0.484 317 N N 1.086 119.542 118.700 -0.407 0.000 2.454 317 N HA 0.514 5.254 4.740 0.000 0.000 0.291 317 N C -2.029 173.434 175.510 -0.077 0.000 1.079 317 N CA -0.259 52.630 53.050 -0.267 0.000 0.893 317 N CB 1.852 40.222 38.487 -0.195 0.000 1.512 317 N HN 0.474 nan 8.380 nan 0.000 0.497 318 V N 1.209 121.099 119.914 -0.039 0.000 2.769 318 V HA 0.538 4.658 4.120 0.000 0.000 0.312 318 V C 1.478 177.585 176.094 0.021 0.000 1.061 318 V CA -0.405 61.888 62.300 -0.011 0.000 0.931 318 V CB 1.205 33.005 31.823 -0.039 0.000 1.010 318 V HN 0.660 nan 8.190 nan 0.000 0.433 319 S N 1.055 116.768 115.700 0.021 0.000 2.368 319 S HA -0.073 4.397 4.470 0.000 0.000 0.225 319 S C 0.525 175.144 174.600 0.032 0.000 1.030 319 S CA 1.241 59.461 58.200 0.034 0.000 0.999 319 S CB -0.637 62.578 63.200 0.025 0.000 0.844 319 S HN 1.220 nan 8.310 nan 0.000 0.459 320 D N -0.603 119.805 120.400 0.012 0.000 2.779 320 D HA 0.212 4.852 4.640 0.000 0.000 0.331 320 D C -0.220 176.070 176.300 -0.015 0.000 1.331 320 D CA -0.552 53.449 54.000 0.002 0.000 0.866 320 D CB 0.502 41.298 40.800 -0.007 0.000 1.409 320 D HN -0.085 nan 8.370 nan 0.000 0.486 321 E N -0.366 119.825 120.200 -0.014 0.000 2.267 321 E HA -0.043 4.307 4.350 0.000 0.000 0.197 321 E C 1.695 178.268 176.600 -0.046 0.000 0.998 321 E CA 0.724 57.103 56.400 -0.035 0.000 0.830 321 E CB -0.036 29.660 29.700 -0.008 0.000 0.751 321 E HN 0.297 nan 8.360 nan 0.000 0.491 322 L N -0.329 120.878 121.223 -0.027 0.000 2.131 322 L HA 0.056 4.396 4.340 0.000 0.000 0.206 322 L C 2.058 178.916 176.870 -0.019 0.000 1.087 322 L CA 1.398 56.225 54.840 -0.022 0.000 0.767 322 L CB -1.172 40.880 42.059 -0.011 0.000 0.917 322 L HN 0.135 nan 8.230 nan 0.000 0.441 323 A N -0.653 122.154 122.820 -0.020 0.000 2.209 323 A HA -0.089 4.231 4.320 0.000 0.000 0.212 323 A C 2.276 179.843 177.584 -0.029 0.000 1.158 323 A CA 0.487 52.515 52.037 -0.016 0.000 0.742 323 A CB -0.447 18.547 19.000 -0.009 0.000 0.790 323 A HN 0.362 nan 8.150 nan 0.000 0.472 324 L N -0.086 121.099 121.223 -0.063 0.000 2.081 324 L HA -0.217 4.123 4.340 0.000 0.000 0.212 324 L C 2.656 179.570 176.870 0.073 0.000 1.080 324 L CA 1.740 56.510 54.840 -0.118 0.000 0.754 324 L CB -0.608 41.289 42.059 -0.269 0.000 0.893 324 L HN 0.499 nan 8.230 nan 0.000 0.433 325 V N -3.512 116.453 119.914 0.086 0.000 2.626 325 V HA -0.178 3.942 4.120 0.000 0.000 0.252 325 V C 2.235 178.357 176.094 0.047 0.000 1.067 325 V CA 1.770 64.127 62.300 0.093 0.000 1.081 325 V CB -1.666 30.178 31.823 0.035 0.000 0.686 325 V HN 0.614 nan 8.190 nan 0.000 0.468 326 T N -2.858 111.713 114.554 0.029 0.000 3.400 326 T HA 0.242 4.593 4.350 0.000 0.000 0.254 326 T C 1.280 175.995 174.700 0.025 0.000 1.153 326 T CA 1.104 63.217 62.100 0.021 0.000 1.012 326 T CB -0.543 68.337 68.868 0.020 0.000 0.994 326 T HN 0.571 nan 8.240 nan 0.000 0.555 327 I N 0.201 120.778 120.570 0.013 0.000 4.124 327 I HA 0.039 4.209 4.170 0.000 0.000 0.311 327 I C 2.480 178.534 176.117 -0.106 0.000 1.259 327 I CA 0.370 61.636 61.300 -0.057 0.000 1.315 327 I CB 0.345 38.238 38.000 -0.178 0.000 1.223 327 I HN 0.190 nan 8.210 nan 0.000 0.441 328 V N 0.432 120.313 119.914 -0.055 0.000 2.311 328 V HA -0.395 3.725 4.120 0.000 0.000 0.256 328 V C 2.373 178.396 176.094 -0.119 0.000 1.077 328 V CA 2.598 64.815 62.300 -0.139 0.000 1.067 328 V CB -1.163 30.567 31.823 -0.156 0.000 0.659 328 V HN 0.486 nan 8.190 nan 0.000 0.451 329 K N 1.233 121.596 120.400 -0.061 0.000 1.965 329 K HA -0.136 4.184 4.320 0.000 0.000 0.214 329 K C 2.354 178.952 176.600 -0.003 0.000 1.046 329 K CA 1.978 58.248 56.287 -0.029 0.000 0.944 329 K CB -0.757 31.742 32.500 -0.002 0.000 0.726 329 K HN 0.550 nan 8.250 nan 0.000 0.441 330 A N 1.870 124.721 122.820 0.051 0.000 1.883 330 A HA -0.193 4.127 4.320 0.000 0.000 0.217 330 A C 2.269 179.948 177.584 0.158 0.000 1.186 330 A CA 1.771 53.904 52.037 0.160 0.000 0.624 330 A CB -0.885 18.316 19.000 0.335 0.000 0.822 330 A HN 0.532 nan 8.150 nan 0.000 0.444 331 L N -0.677 120.490 121.223 -0.092 0.000 1.971 331 L HA -0.171 4.169 4.340 0.000 0.000 0.215 331 L C 2.554 179.310 176.870 -0.190 0.000 1.072 331 L CA 1.995 56.660 54.840 -0.292 0.000 0.758 331 L CB -0.792 40.954 42.059 -0.522 0.000 0.889 331 L HN 0.428 nan 8.230 nan 0.000 0.433 332 G N -0.081 108.616 108.800 -0.172 0.000 2.484 332 G HA2 -0.310 3.650 3.960 0.000 0.000 0.215 332 G HA3 -0.310 3.650 3.960 0.000 0.000 0.215 332 G C 0.989 175.842 174.900 -0.079 0.000 1.219 332 G CA 0.656 45.663 45.100 -0.155 0.000 0.791 332 G HN 0.704 nan 8.290 nan 0.000 0.550 333 E N 0.165 120.358 120.200 -0.011 0.000 2.506 333 E HA 0.100 4.450 4.350 0.000 0.000 0.210 333 E C 1.477 178.137 176.600 0.100 0.000 1.325 333 E CA 0.082 56.514 56.400 0.053 0.000 1.273 333 E CB -0.061 29.671 29.700 0.054 0.000 1.276 333 E HN 0.521 nan 8.360 nan 0.000 0.442 334 R N 0.013 120.550 120.500 0.061 0.000 2.551 334 R HA 0.280 4.620 4.340 0.000 0.000 0.316 334 R C 1.115 177.392 176.300 -0.039 0.000 0.934 334 R CA -0.113 56.051 56.100 0.107 0.000 1.117 334 R CB 0.614 31.029 30.300 0.192 0.000 1.626 334 R HN 0.278 nan 8.270 nan 0.000 0.513 335 I N 1.847 122.278 120.570 -0.231 0.000 3.854 335 I HA 0.143 4.313 4.170 0.000 0.000 0.312 335 I C -0.002 175.757 176.117 -0.597 0.000 1.273 335 I CA -0.154 60.865 61.300 -0.469 0.000 1.298 335 I CB 0.107 37.787 38.000 -0.532 0.000 1.071 335 I HN -0.005 nan 8.210 nan 0.000 0.428 336 F N 0.000 119.956 119.950 0.010 0.000 2.286 336 F HA 0.000 4.527 4.527 0.000 0.000 0.279 336 F CA 0.000 58.009 58.000 0.015 0.000 1.383 336 F CB 0.000 39.019 39.000 0.032 0.000 1.145 336 F HN 0.000 nan 8.300 nan 0.000 0.574