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 3gpe_1_A DATA FIRST_RESID 156 DATA SEQUENCE TEKRGRIYLK AEVTDEKLHV TVRDAKNLIP MDPNGLSDPY VKLKLIPDPK DATA SEQUENCE NESKQKTKTI RSTLNPQWNE SFTFKLKPSD KDRRLSVEIW DWDRTTRNDF DATA SEQUENCE MGSLSFGVSE LMKMPASGWY KLLNQEEGEY YNVPIPE 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 156 T HA 0.000 nan 4.350 nan 0.000 0.228 156 T C 0.000 174.693 174.700 -0.012 0.000 1.109 156 T CA 0.000 62.084 62.100 -0.026 0.000 1.349 156 T CB 0.000 68.823 68.868 -0.075 0.000 0.612 157 E N 2.137 122.338 120.200 0.001 0.000 2.616 157 E HA 0.206 4.562 4.350 0.009 0.000 0.347 157 E C 0.177 176.783 176.600 0.011 0.000 1.058 157 E CA -0.070 56.333 56.400 0.005 0.000 0.668 157 E CB 0.144 29.854 29.700 0.016 0.000 1.401 157 E HN 0.309 nan 8.360 nan 0.000 0.400 158 K N 1.942 122.345 120.400 0.004 0.000 4.099 158 K HA -0.246 4.079 4.320 0.009 0.000 0.439 158 K C 0.372 176.974 176.600 0.003 0.000 0.387 158 K CA 1.872 58.163 56.287 0.006 0.000 1.916 158 K CB -0.680 31.829 32.500 0.015 0.000 0.702 158 K HN 0.475 nan 8.250 nan 0.000 0.499 159 R N 0.710 121.213 120.500 0.004 0.000 2.508 159 R HA 0.247 4.592 4.340 0.009 0.000 0.300 159 R C 0.685 176.981 176.300 -0.006 0.000 0.970 159 R CA 0.363 56.457 56.100 -0.010 0.000 1.102 159 R CB 1.513 31.803 30.300 -0.016 0.000 1.246 159 R HN 0.550 nan 8.270 nan 0.000 0.539 160 G N 2.395 111.198 108.800 0.005 0.000 2.632 160 G HA2 -0.307 3.658 3.960 0.009 0.000 0.224 160 G HA3 -0.307 3.658 3.960 0.009 0.000 0.224 160 G C -0.808 174.123 174.900 0.051 0.000 1.341 160 G CA -0.285 44.824 45.100 0.014 0.000 0.880 160 G HN 0.391 nan 8.290 nan 0.000 0.566 161 R N -1.303 119.254 120.500 0.094 0.000 2.836 161 R HA 0.870 5.216 4.340 0.009 0.000 0.269 161 R C -0.802 175.747 176.300 0.415 0.000 1.010 161 R CA -1.075 55.154 56.100 0.215 0.000 0.930 161 R CB 2.000 32.389 30.300 0.149 0.000 1.218 161 R HN 1.193 nan 8.270 nan 0.000 0.473 162 I N 1.071 121.971 120.570 0.551 0.000 2.686 162 I HA 0.396 4.571 4.170 0.009 0.000 0.295 162 I C -1.694 174.711 176.117 0.481 0.000 1.114 162 I CA -1.254 60.373 61.300 0.546 0.000 1.038 162 I CB 2.324 40.528 38.000 0.340 0.000 1.238 162 I HN 0.777 nan 8.210 nan 0.000 0.420 163 Y N 7.518 127.803 120.300 -0.024 0.000 2.335 163 Y HA 0.679 5.234 4.550 0.009 0.000 0.339 163 Y C -1.339 174.499 175.900 -0.103 0.000 0.987 163 Y CA -0.223 57.594 58.100 -0.470 0.000 1.140 163 Y CB 0.918 38.620 38.460 -1.263 0.000 1.173 163 Y HN 0.398 nan 8.280 nan 0.000 0.486 164 L N 5.530 126.619 121.223 -0.223 0.000 2.350 164 L HA 0.631 4.976 4.340 0.009 0.000 0.260 164 L C -1.085 175.692 176.870 -0.156 0.000 1.015 164 L CA -1.187 53.616 54.840 -0.061 0.000 0.821 164 L CB 2.578 44.620 42.059 -0.028 0.000 1.370 164 L HN 0.435 nan 8.230 nan 0.000 0.416 165 K N 1.178 121.540 120.400 -0.064 0.000 2.468 165 K HA 0.847 5.172 4.320 0.009 0.000 0.252 165 K C -1.474 175.071 176.600 -0.091 0.000 0.932 165 K CA -0.667 55.574 56.287 -0.076 0.000 0.794 165 K CB 2.631 35.134 32.500 0.005 0.000 1.241 165 K HN 0.674 nan 8.250 nan 0.000 0.428 166 A N 2.992 125.716 122.820 -0.161 0.000 2.466 166 A HA 0.392 4.717 4.320 0.009 0.000 0.284 166 A C -1.383 176.128 177.584 -0.122 0.000 1.049 166 A CA -0.791 51.150 52.037 -0.160 0.000 0.760 166 A CB 0.893 19.682 19.000 -0.352 0.000 1.274 166 A HN 0.816 nan 8.150 nan 0.000 0.412 167 E N 0.962 121.154 120.200 -0.014 0.000 2.340 167 E HA 0.676 5.031 4.350 0.009 0.000 0.273 167 E C -1.513 175.124 176.600 0.060 0.000 0.891 167 E CA -1.053 55.355 56.400 0.012 0.000 0.757 167 E CB 2.227 31.947 29.700 0.032 0.000 1.231 167 E HN 0.227 nan 8.360 nan 0.000 0.439 168 V N 2.468 122.404 119.914 0.037 0.000 2.277 168 V HA 0.240 4.365 4.120 0.009 0.000 0.269 168 V C -0.406 175.729 176.094 0.069 0.000 1.036 168 V CA -0.460 61.865 62.300 0.041 0.000 0.821 168 V CB 0.999 32.827 31.823 0.008 0.000 1.052 168 V HN 0.766 nan 8.190 nan 0.000 0.462 169 T N 4.021 118.654 114.554 0.131 0.000 2.832 169 T HA 0.171 4.526 4.350 0.009 0.000 0.313 169 T C -0.060 174.695 174.700 0.092 0.000 1.035 169 T CA -0.146 62.028 62.100 0.122 0.000 0.950 169 T CB -0.061 68.910 68.868 0.172 0.000 0.984 169 T HN 0.853 nan 8.240 nan 0.000 0.486 170 D N 3.773 124.206 120.400 0.054 0.000 6.201 170 D HA -0.231 4.415 4.640 0.009 0.000 0.184 170 D C 0.892 177.214 176.300 0.037 0.000 1.039 170 D CA 1.606 55.629 54.000 0.038 0.000 0.988 170 D CB -0.161 40.660 40.800 0.035 0.000 1.295 170 D HN 0.914 nan 8.370 nan 0.000 0.734 171 E N -0.134 120.079 120.200 0.021 0.000 4.317 171 E HA -0.220 4.135 4.350 0.009 0.000 0.160 171 E C -0.092 176.503 176.600 -0.008 0.000 0.854 171 E CA 1.142 57.549 56.400 0.011 0.000 2.669 171 E CB -0.788 28.923 29.700 0.019 0.000 1.533 171 E HN 0.578 nan 8.360 nan 0.000 0.635 172 K N 0.728 121.109 120.400 -0.032 0.000 2.371 172 K HA 0.589 4.914 4.320 0.009 0.000 0.251 172 K C -1.197 175.272 176.600 -0.219 0.000 0.934 172 K CA -0.857 55.344 56.287 -0.143 0.000 0.798 172 K CB 2.495 34.846 32.500 -0.248 0.000 1.204 172 K HN -0.019 nan 8.250 nan 0.000 0.427 173 L N 3.405 124.526 121.223 -0.170 0.000 2.257 173 L HA 0.268 4.613 4.340 0.009 0.000 0.290 173 L C -0.979 175.809 176.870 -0.137 0.000 1.044 173 L CA 0.032 54.815 54.840 -0.094 0.000 0.810 173 L CB 0.281 42.342 42.059 0.003 0.000 1.193 173 L HN 0.550 nan 8.230 nan 0.000 0.425 174 H N 4.992 124.119 119.070 0.094 0.000 2.488 174 H HA 0.549 5.109 4.556 0.007 0.000 0.322 174 H C -0.917 174.466 175.328 0.092 0.000 1.078 174 H CA -0.601 55.504 56.048 0.095 0.000 1.260 174 H CB 1.782 31.571 29.762 0.045 0.000 1.425 174 H HN 0.419 nan 8.280 nan 0.000 0.471 175 V N 3.443 123.514 119.914 0.261 0.000 2.588 175 V HA 0.226 4.351 4.120 0.009 0.000 0.304 175 V C 0.172 176.412 176.094 0.243 0.000 1.042 175 V CA -0.672 61.755 62.300 0.211 0.000 0.877 175 V CB 2.122 34.090 31.823 0.241 0.000 0.996 175 V HN 0.777 nan 8.190 nan 0.000 0.425 176 T N 3.927 118.577 114.554 0.160 0.000 2.786 176 T HA 0.477 4.832 4.350 0.009 0.000 0.283 176 T C -0.367 174.442 174.700 0.182 0.000 0.992 176 T CA -0.347 61.850 62.100 0.162 0.000 0.954 176 T CB 1.483 70.414 68.868 0.106 0.000 0.934 176 T HN 0.347 nan 8.240 nan 0.000 0.440 177 V N 5.185 125.246 119.914 0.246 0.000 2.318 177 V HA 0.341 4.467 4.120 0.009 0.000 0.271 177 V C 1.362 177.644 176.094 0.313 0.000 1.030 177 V CA -0.479 61.971 62.300 0.250 0.000 0.844 177 V CB 0.811 32.755 31.823 0.201 0.000 1.015 177 V HN 0.774 nan 8.190 nan 0.000 0.460 178 R N 3.048 123.724 120.500 0.294 0.000 2.040 178 R HA 0.089 4.435 4.340 0.009 0.000 0.219 178 R C 0.223 176.696 176.300 0.288 0.000 1.216 178 R CA 1.493 57.732 56.100 0.231 0.000 0.952 178 R CB 0.346 30.717 30.300 0.118 0.000 0.833 178 R HN 0.902 nan 8.270 nan 0.000 0.456 179 D N -1.753 118.812 120.400 0.275 0.000 2.677 179 D HA 0.480 5.125 4.640 0.009 0.000 0.298 179 D C -1.700 174.834 176.300 0.390 0.000 1.250 179 D CA -0.741 53.409 54.000 0.251 0.000 0.888 179 D CB 1.336 42.208 40.800 0.121 0.000 1.397 179 D HN 0.298 nan 8.370 nan 0.000 0.461 180 A N -0.376 122.621 122.820 0.294 0.000 2.539 180 A HA 0.735 5.060 4.320 0.009 0.000 0.296 180 A C -1.139 176.581 177.584 0.225 0.000 1.073 180 A CA -0.844 51.419 52.037 0.378 0.000 0.700 180 A CB 1.714 20.941 19.000 0.378 0.000 1.296 180 A HN 0.455 nan 8.150 nan 0.000 0.405 181 K N 1.097 121.613 120.400 0.194 0.000 2.426 181 K HA 0.493 4.818 4.320 0.009 0.000 0.251 181 K C -0.810 175.796 176.600 0.010 0.000 0.941 181 K CA -1.058 55.258 56.287 0.047 0.000 0.808 181 K CB 1.504 33.968 32.500 -0.060 0.000 1.265 181 K HN 0.655 nan 8.250 nan 0.000 0.432 182 N N 0.908 119.600 118.700 -0.013 0.000 2.735 182 N HA -0.191 4.554 4.740 0.009 0.000 0.248 182 N C -0.462 175.045 175.510 -0.004 0.000 1.083 182 N CA 0.683 53.722 53.050 -0.018 0.000 0.703 182 N CB -1.510 36.954 38.487 -0.038 0.000 1.005 182 N HN 0.523 nan 8.380 nan 0.000 0.550 183 L N 0.756 121.984 121.223 0.008 0.000 2.482 183 L HA 0.205 4.550 4.340 0.009 0.000 0.273 183 L C 1.618 178.484 176.870 -0.006 0.000 1.228 183 L CA -0.299 54.544 54.840 0.004 0.000 0.827 183 L CB 0.202 42.272 42.059 0.019 0.000 1.099 183 L HN 0.198 nan 8.230 nan 0.000 0.494 184 I N -0.485 120.074 120.570 -0.018 0.000 2.474 184 I HA 0.322 4.498 4.170 0.009 0.000 0.287 184 I C -2.309 173.807 176.117 -0.003 0.000 1.048 184 I CA -2.276 59.017 61.300 -0.012 0.000 1.383 184 I CB 0.557 38.546 38.000 -0.019 0.000 1.412 184 I HN 0.271 nan 8.210 nan 0.000 0.531 185 P HA 0.161 nan 4.420 nan 0.000 0.267 185 P C -0.131 177.182 177.300 0.021 0.000 1.209 185 P CA 0.017 63.128 63.100 0.017 0.000 0.763 185 P CB 0.542 32.251 31.700 0.016 0.000 0.816 186 M N 0.967 120.588 119.600 0.034 0.000 2.414 186 M HA 0.239 4.725 4.480 0.009 0.000 0.357 186 M C -0.567 175.764 176.300 0.052 0.000 1.059 186 M CA 0.169 55.493 55.300 0.040 0.000 0.959 186 M CB 0.248 32.873 32.600 0.041 0.000 1.522 186 M HN 0.226 nan 8.290 nan 0.000 0.551 187 D N -0.068 120.362 120.400 0.051 0.000 2.527 187 D HA 0.407 5.052 4.640 0.009 0.000 0.233 187 D C -1.840 174.484 176.300 0.041 0.000 1.063 187 D CA -1.301 52.731 54.000 0.054 0.000 0.880 187 D CB 2.207 43.051 40.800 0.072 0.000 1.457 187 D HN -0.185 nan 8.370 nan 0.000 0.475 188 P HA -0.125 nan 4.420 nan 0.000 0.218 188 P C 0.772 178.090 177.300 0.030 0.000 1.148 188 P CA 1.078 64.195 63.100 0.030 0.000 0.822 188 P CB 0.183 31.900 31.700 0.028 0.000 0.784 189 N N -1.042 117.680 118.700 0.036 0.000 2.521 189 N HA 0.024 4.769 4.740 0.009 0.000 0.188 189 N C 1.272 176.800 175.510 0.030 0.000 1.146 189 N CA 1.047 54.117 53.050 0.034 0.000 0.893 189 N CB -1.097 37.415 38.487 0.041 0.000 0.975 189 N HN 0.208 nan 8.380 nan 0.000 0.451 190 G N -0.824 107.994 108.800 0.030 0.000 2.176 190 G HA2 -0.244 3.721 3.960 0.009 0.000 0.253 190 G HA3 -0.244 3.721 3.960 0.009 0.000 0.253 190 G C -0.101 174.816 174.900 0.027 0.000 0.979 190 G CA 0.617 45.732 45.100 0.025 0.000 0.641 190 G HN 0.358 nan 8.290 nan 0.000 0.530 191 L N -0.455 120.791 121.223 0.038 0.000 2.670 191 L HA 0.915 5.260 4.340 0.009 0.000 0.251 191 L C 0.958 177.865 176.870 0.061 0.000 1.548 191 L CA -0.316 54.550 54.840 0.043 0.000 1.643 191 L CB 1.497 43.582 42.059 0.044 0.000 2.174 191 L HN 0.614 nan 8.230 nan 0.000 0.585 192 S N -2.409 113.338 115.700 0.079 0.000 2.636 192 S HA 0.400 4.875 4.470 0.009 0.000 0.268 192 S C -2.000 172.696 174.600 0.160 0.000 1.159 192 S CA -0.905 57.365 58.200 0.117 0.000 0.815 192 S CB 1.992 65.250 63.200 0.097 0.000 1.130 192 S HN 0.492 nan 8.310 nan 0.000 0.471 193 D N 2.547 123.093 120.400 0.243 0.000 2.456 193 D HA 0.357 5.002 4.640 0.009 0.000 0.287 193 D C -2.700 173.842 176.300 0.404 0.000 1.186 193 D CA -0.982 53.204 54.000 0.311 0.000 0.916 193 D CB 1.302 42.362 40.800 0.433 0.000 1.029 193 D HN 0.356 nan 8.370 nan 0.000 0.498 194 P HA 0.147 nan 4.420 nan 0.000 0.279 194 P C -0.888 176.838 177.300 0.710 0.000 1.239 194 P CA -0.221 63.142 63.100 0.439 0.000 0.789 194 P CB 0.497 32.439 31.700 0.403 0.000 0.933 195 Y N -0.085 120.481 120.300 0.442 0.000 2.588 195 Y HA 0.675 5.230 4.550 0.008 0.000 0.343 195 Y C -1.426 174.443 175.900 -0.052 0.000 1.065 195 Y CA -1.588 56.654 58.100 0.237 0.000 1.038 195 Y CB 0.820 39.395 38.460 0.192 0.000 1.297 195 Y HN 0.053 nan 8.280 nan 0.000 0.467 196 V N 2.901 122.596 119.914 -0.365 0.000 2.435 196 V HA 0.411 4.536 4.120 0.009 0.000 0.290 196 V C -0.533 175.472 176.094 -0.148 0.000 1.030 196 V CA -1.137 60.927 62.300 -0.393 0.000 0.881 196 V CB 1.402 32.832 31.823 -0.656 0.000 0.983 196 V HN 0.727 nan 8.190 nan 0.000 0.445 197 K N 5.568 125.939 120.400 -0.048 0.000 2.213 197 K HA 0.647 4.972 4.320 0.009 0.000 0.270 197 K C -1.204 175.356 176.600 -0.066 0.000 1.002 197 K CA -0.470 55.817 56.287 -0.001 0.000 0.868 197 K CB 1.786 34.346 32.500 0.101 0.000 1.093 197 K HN 0.496 nan 8.250 nan 0.000 0.454 198 L N 3.021 124.168 121.223 -0.127 0.000 2.317 198 L HA 0.523 4.868 4.340 0.009 0.000 0.281 198 L C -0.275 176.628 176.870 0.054 0.000 1.024 198 L CA -0.676 54.122 54.840 -0.069 0.000 0.810 198 L CB 1.493 43.488 42.059 -0.108 0.000 1.240 198 L HN 0.569 nan 8.230 nan 0.000 0.427 199 K N 3.064 123.429 120.400 -0.059 0.000 2.546 199 K HA 0.547 4.872 4.320 0.009 0.000 0.264 199 K C -1.740 174.711 176.600 -0.249 0.000 0.937 199 K CA -0.683 55.561 56.287 -0.070 0.000 0.833 199 K CB 2.303 34.789 32.500 -0.023 0.000 1.378 199 K HN 0.482 nan 8.250 nan 0.000 0.432 200 L N 5.960 127.037 121.223 -0.244 0.000 2.257 200 L HA 0.503 4.848 4.340 0.009 0.000 0.290 200 L C -0.004 176.791 176.870 -0.126 0.000 1.044 200 L CA -0.824 53.869 54.840 -0.244 0.000 0.810 200 L CB 0.748 42.658 42.059 -0.248 0.000 1.193 200 L HN 0.548 nan 8.230 nan 0.000 0.425 201 I N 1.794 122.291 120.570 -0.122 0.000 2.693 201 I HA 0.677 4.852 4.170 0.009 0.000 0.303 201 I C -2.503 173.562 176.117 -0.087 0.000 1.025 201 I CA -2.607 58.636 61.300 -0.094 0.000 1.086 201 I CB 2.129 40.067 38.000 -0.103 0.000 1.268 201 I HN 0.273 nan 8.210 nan 0.000 0.440 202 P HA 0.115 nan 4.420 nan 0.000 0.272 202 P C -1.083 176.192 177.300 -0.042 0.000 1.223 202 P CA 0.175 63.242 63.100 -0.056 0.000 0.784 202 P CB 0.802 32.477 31.700 -0.043 0.000 0.923 203 D N 2.010 122.390 120.400 -0.033 0.000 2.613 203 D HA 0.174 4.819 4.640 0.009 0.000 0.312 203 D C -1.465 174.827 176.300 -0.013 0.000 1.202 203 D CA -2.064 51.923 54.000 -0.020 0.000 0.825 203 D CB 0.271 41.061 40.800 -0.016 0.000 1.113 203 D HN 0.086 nan 8.370 nan 0.000 0.502 204 P HA -0.133 nan 4.420 nan 0.000 0.218 204 P C 0.897 178.193 177.300 -0.006 0.000 1.148 204 P CA 0.852 63.946 63.100 -0.009 0.000 0.822 204 P CB 0.503 32.198 31.700 -0.008 0.000 0.784 205 K N -1.125 119.273 120.400 -0.004 0.000 2.365 205 K HA 0.024 4.349 4.320 0.009 0.000 0.197 205 K C 0.442 177.041 176.600 -0.001 0.000 1.042 205 K CA -0.013 56.273 56.287 -0.001 0.000 0.987 205 K CB -0.387 32.114 32.500 0.001 0.000 0.779 205 K HN 0.103 nan 8.250 nan 0.000 0.484 206 N N 1.413 120.113 118.700 -0.000 0.000 2.699 206 N HA -0.197 4.548 4.740 0.009 0.000 0.257 206 N C -0.518 174.997 175.510 0.007 0.000 1.077 206 N CA 0.156 53.207 53.050 0.001 0.000 0.702 206 N CB -0.359 38.125 38.487 -0.006 0.000 0.886 206 N HN 0.353 nan 8.380 nan 0.000 0.549 207 E N -1.097 119.114 120.200 0.018 0.000 2.571 207 E HA 0.021 4.376 4.350 0.009 0.000 0.222 207 E C 1.172 177.801 176.600 0.049 0.000 0.904 207 E CA 0.475 56.889 56.400 0.024 0.000 1.157 207 E CB 0.373 30.085 29.700 0.020 0.000 1.158 207 E HN 0.503 nan 8.360 nan 0.000 0.540 208 S N 0.617 116.363 115.700 0.076 0.000 2.575 208 S HA 0.134 4.609 4.470 0.009 0.000 0.215 208 S C 0.640 175.368 174.600 0.214 0.000 0.966 208 S CA -0.283 58.019 58.200 0.170 0.000 0.911 208 S CB -0.181 63.121 63.200 0.170 0.000 0.780 208 S HN -0.045 nan 8.310 nan 0.000 0.514 209 K N 2.011 122.471 120.400 0.100 0.000 2.472 209 K HA 0.176 4.501 4.320 0.009 0.000 0.280 209 K C 0.003 176.625 176.600 0.037 0.000 1.028 209 K CA 0.594 56.923 56.287 0.070 0.000 1.045 209 K CB 0.248 32.761 32.500 0.023 0.000 0.902 209 K HN 0.498 nan 8.250 nan 0.000 0.478 210 Q N 2.022 121.828 119.800 0.010 0.000 2.421 210 Q HA 0.404 4.749 4.340 0.009 0.000 0.280 210 Q C -1.187 174.709 176.000 -0.174 0.000 1.085 210 Q CA -1.034 54.713 55.803 -0.093 0.000 0.807 210 Q CB 3.025 31.635 28.738 -0.213 0.000 1.405 210 Q HN 0.418 nan 8.270 nan 0.000 0.419 211 K N 0.569 120.909 120.400 -0.100 0.000 2.502 211 K HA 0.436 4.761 4.320 0.009 0.000 0.257 211 K C -0.704 175.966 176.600 0.117 0.000 0.938 211 K CA -0.404 55.855 56.287 -0.046 0.000 0.819 211 K CB 2.066 34.596 32.500 0.049 0.000 1.333 211 K HN 0.766 nan 8.250 nan 0.000 0.434 212 T N -0.041 114.569 114.554 0.092 0.000 2.732 212 T HA 0.293 4.648 4.350 0.009 0.000 0.287 212 T C 0.191 174.988 174.700 0.161 0.000 0.993 212 T CA -0.535 61.686 62.100 0.202 0.000 0.966 212 T CB 0.590 69.364 68.868 -0.157 0.000 1.047 212 T HN 0.555 nan 8.240 nan 0.000 0.527 213 K N 0.453 120.985 120.400 0.220 0.000 2.276 213 K HA 0.286 4.612 4.320 0.009 0.000 0.259 213 K C 0.102 176.886 176.600 0.307 0.000 1.001 213 K CA -0.309 56.092 56.287 0.190 0.000 0.927 213 K CB 0.235 32.839 32.500 0.174 0.000 0.969 213 K HN 0.562 nan 8.250 nan 0.000 0.490 214 T N 2.166 116.810 114.554 0.150 0.000 2.817 214 T HA 0.313 4.668 4.350 0.009 0.000 0.293 214 T C 0.214 175.016 174.700 0.171 0.000 0.964 214 T CA -0.417 61.809 62.100 0.211 0.000 1.085 214 T CB 0.202 69.024 68.868 -0.076 0.000 0.921 214 T HN 0.287 nan 8.240 nan 0.000 0.502 215 I N 4.077 124.793 120.570 0.244 0.000 2.321 215 I HA 0.337 4.512 4.170 0.009 0.000 0.291 215 I C 0.714 176.873 176.117 0.070 0.000 0.998 215 I CA -0.917 60.427 61.300 0.073 0.000 1.227 215 I CB 0.896 38.845 38.000 -0.084 0.000 1.368 215 I HN 0.314 nan 8.210 nan 0.000 0.466 216 R N 3.878 124.395 120.500 0.029 0.000 2.490 216 R HA 0.235 4.580 4.340 0.009 0.000 0.280 216 R C 0.311 176.640 176.300 0.047 0.000 1.077 216 R CA -0.206 55.924 56.100 0.051 0.000 1.065 216 R CB 0.957 31.268 30.300 0.018 0.000 1.003 216 R HN 0.724 nan 8.270 nan 0.000 0.470 217 S N 0.385 116.131 115.700 0.077 0.000 3.572 217 S HA -0.172 4.303 4.470 0.009 0.000 0.394 217 S C -0.066 174.550 174.600 0.026 0.000 0.923 217 S CA 1.404 59.637 58.200 0.056 0.000 1.291 217 S CB -0.826 62.401 63.200 0.045 0.000 0.914 217 S HN 0.828 nan 8.310 nan 0.000 0.545 218 T N -0.124 114.444 114.554 0.023 0.000 2.942 218 T HA 0.587 4.943 4.350 0.009 0.000 0.327 218 T C 0.183 174.880 174.700 -0.006 0.000 1.360 218 T CA -0.802 61.292 62.100 -0.010 0.000 1.055 218 T CB 1.007 69.842 68.868 -0.054 0.000 1.261 218 T HN 0.170 nan 8.240 nan 0.000 0.485 219 L N 2.790 124.004 121.223 -0.015 0.000 2.766 219 L HA 0.454 4.799 4.340 0.009 0.000 0.242 219 L C 0.329 177.184 176.870 -0.024 0.000 1.136 219 L CA 0.090 54.925 54.840 -0.008 0.000 0.933 219 L CB 0.099 42.157 42.059 -0.002 0.000 1.241 219 L HN 0.544 nan 8.230 nan 0.000 0.522 220 N N 0.374 119.041 118.700 -0.055 0.000 2.703 220 N HA 0.170 4.915 4.740 0.009 0.000 0.283 220 N C -2.631 172.788 175.510 -0.153 0.000 1.851 220 N CA -0.924 52.087 53.050 -0.065 0.000 0.826 220 N CB 0.984 39.449 38.487 -0.037 0.000 1.239 220 N HN -0.030 nan 8.380 nan 0.000 0.495 221 P HA 0.029 nan 4.420 nan 0.000 0.271 221 P C -0.849 176.065 177.300 -0.643 0.000 1.216 221 P CA 0.064 62.799 63.100 -0.607 0.000 0.776 221 P CB 1.010 32.063 31.700 -1.079 0.000 0.881 222 Q N 2.108 121.600 119.800 -0.514 0.000 2.454 222 Q HA 0.156 4.501 4.340 0.009 0.000 0.255 222 Q C 0.349 176.232 176.000 -0.196 0.000 1.034 222 Q CA -0.433 55.210 55.803 -0.267 0.000 0.736 222 Q CB 1.089 29.758 28.738 -0.114 0.000 1.210 222 Q HN 0.608 nan 8.270 nan 0.000 0.500 223 W N 1.300 122.646 121.300 0.077 0.000 2.444 223 W HA -0.023 4.642 4.660 0.008 0.000 0.308 223 W C 0.537 177.087 176.519 0.051 0.000 1.183 223 W CA 0.155 57.549 57.345 0.081 0.000 1.340 223 W CB -0.046 29.493 29.460 0.131 0.000 1.138 223 W HN 0.652 nan 8.180 nan 0.000 0.510 224 N N 1.440 120.322 118.700 0.303 0.000 2.738 224 N HA -0.175 4.570 4.740 0.009 0.000 0.249 224 N C -0.921 174.655 175.510 0.111 0.000 1.047 224 N CA 1.166 54.310 53.050 0.157 0.000 0.707 224 N CB -1.550 36.985 38.487 0.079 0.000 0.937 224 N HN 0.399 nan 8.380 nan 0.000 0.545 225 E N -0.415 119.865 120.200 0.133 0.000 2.256 225 E HA 0.597 4.952 4.350 0.009 0.000 0.267 225 E C -0.577 175.915 176.600 -0.179 0.000 0.892 225 E CA -0.666 55.694 56.400 -0.067 0.000 0.775 225 E CB 1.545 31.200 29.700 -0.075 0.000 1.207 225 E HN 0.049 nan 8.360 nan 0.000 0.420 226 S N 1.274 116.717 115.700 -0.429 0.000 2.568 226 S HA 0.698 5.173 4.470 0.009 0.000 0.302 226 S C -1.138 173.051 174.600 -0.685 0.000 1.082 226 S CA -0.677 57.336 58.200 -0.312 0.000 1.009 226 S CB 0.642 63.775 63.200 -0.111 0.000 1.069 226 S HN 0.316 nan 8.310 nan 0.000 0.500 227 F N 0.179 120.143 119.950 0.023 0.000 2.613 227 F HA 0.603 5.135 4.527 0.007 0.000 0.314 227 F C 0.162 175.933 175.800 -0.049 0.000 1.075 227 F CA -0.671 57.295 58.000 -0.057 0.000 0.945 227 F CB 2.216 41.165 39.000 -0.086 0.000 1.310 227 F HN 0.310 nan 8.300 nan 0.000 0.467 228 T N 1.913 116.449 114.554 -0.029 0.000 2.879 228 T HA 0.563 4.918 4.350 0.009 0.000 0.290 228 T C -1.425 173.103 174.700 -0.288 0.000 0.993 228 T CA -0.514 61.526 62.100 -0.100 0.000 0.975 228 T CB 0.655 69.485 68.868 -0.065 0.000 0.981 228 T HN 0.220 nan 8.240 nan 0.000 0.439 229 F N 2.303 122.204 119.950 -0.081 0.000 2.426 229 F HA 0.518 5.049 4.527 0.008 0.000 0.348 229 F C 0.640 176.385 175.800 -0.091 0.000 1.124 229 F CA -1.221 56.741 58.000 -0.064 0.000 1.008 229 F CB 1.240 40.208 39.000 -0.054 0.000 1.139 229 F HN 0.207 nan 8.300 nan 0.000 0.452 230 K N 3.602 124.044 120.400 0.070 0.000 2.451 230 K HA 0.321 4.646 4.320 0.009 0.000 0.280 230 K C -0.595 176.039 176.600 0.057 0.000 1.020 230 K CA 0.303 56.611 56.287 0.035 0.000 1.008 230 K CB 0.334 32.845 32.500 0.018 0.000 0.917 230 K HN 0.549 nan 8.250 nan 0.000 0.478 231 L N 3.035 124.274 121.223 0.026 0.000 2.334 231 L HA 0.510 4.855 4.340 0.009 0.000 0.272 231 L C 0.007 176.884 176.870 0.011 0.000 1.020 231 L CA -0.820 54.030 54.840 0.018 0.000 0.812 231 L CB 1.728 43.788 42.059 0.003 0.000 1.264 231 L HN 0.511 nan 8.230 nan 0.000 0.439 232 K N 1.537 121.941 120.400 0.007 0.000 2.443 232 K HA 0.372 4.697 4.320 0.009 0.000 0.251 232 K C -2.022 174.579 176.600 0.001 0.000 0.972 232 K CA -1.641 54.649 56.287 0.005 0.000 0.833 232 K CB 2.111 34.615 32.500 0.007 0.000 1.317 232 K HN 0.116 nan 8.250 nan 0.000 0.441 233 P HA -0.178 nan 4.420 nan 0.000 0.218 233 P C 0.559 177.858 177.300 -0.001 0.000 1.146 233 P CA 1.390 64.490 63.100 0.001 0.000 0.820 233 P CB 0.236 31.937 31.700 0.002 0.000 0.778 234 S N -0.903 114.796 115.700 -0.002 0.000 2.474 234 S HA -0.099 4.376 4.470 0.009 0.000 0.235 234 S C 1.283 175.878 174.600 -0.009 0.000 0.997 234 S CA 0.972 59.169 58.200 -0.004 0.000 0.949 234 S CB -0.660 62.538 63.200 -0.003 0.000 0.766 234 S HN 0.281 nan 8.310 nan 0.000 0.517 235 D N 1.281 121.675 120.400 -0.011 0.000 2.349 235 D HA 0.013 4.659 4.640 0.009 0.000 0.224 235 D C 1.647 177.934 176.300 -0.021 0.000 1.029 235 D CA 0.271 54.259 54.000 -0.020 0.000 0.879 235 D CB -0.043 40.742 40.800 -0.024 0.000 0.906 235 D HN 0.424 nan 8.370 nan 0.000 0.528 236 K N 1.006 121.398 120.400 -0.012 0.000 2.127 236 K HA -0.173 4.152 4.320 0.009 0.000 0.208 236 K C 0.491 177.085 176.600 -0.010 0.000 1.047 236 K CA 1.303 57.585 56.287 -0.008 0.000 0.927 236 K CB 0.236 32.734 32.500 -0.003 0.000 0.716 236 K HN -0.093 nan 8.250 nan 0.000 0.450 237 D N 0.178 120.570 120.400 -0.012 0.000 2.342 237 D HA 0.062 4.707 4.640 0.009 0.000 0.221 237 D C -0.030 176.255 176.300 -0.025 0.000 1.101 237 D CA 0.187 54.179 54.000 -0.012 0.000 0.837 237 D CB 0.325 41.120 40.800 -0.008 0.000 0.938 237 D HN 0.195 nan 8.370 nan 0.000 0.508 238 R N 0.181 120.660 120.500 -0.035 0.000 2.607 238 R HA 0.658 5.003 4.340 0.009 0.000 0.261 238 R C 0.309 176.570 176.300 -0.064 0.000 1.051 238 R CA -0.565 55.502 56.100 -0.056 0.000 1.110 238 R CB 1.663 31.923 30.300 -0.066 0.000 1.158 238 R HN -0.185 nan 8.270 nan 0.000 0.543 239 R N 0.505 120.952 120.500 -0.088 0.000 2.807 239 R HA 0.330 4.676 4.340 0.009 0.000 0.276 239 R C -1.194 175.030 176.300 -0.127 0.000 0.979 239 R CA -1.161 54.887 56.100 -0.086 0.000 0.928 239 R CB 1.454 31.697 30.300 -0.095 0.000 1.191 239 R HN 0.244 nan 8.270 nan 0.000 0.471 240 L N 1.556 122.719 121.223 -0.100 0.000 2.278 240 L HA 0.262 4.607 4.340 0.009 0.000 0.287 240 L C -0.295 176.518 176.870 -0.096 0.000 1.072 240 L CA 0.483 55.233 54.840 -0.150 0.000 0.819 240 L CB 1.262 43.256 42.059 -0.109 0.000 1.176 240 L HN 0.553 nan 8.230 nan 0.000 0.435 241 S N 4.460 120.079 115.700 -0.134 0.000 2.457 241 S HA 0.672 5.148 4.470 0.009 0.000 0.289 241 S C -0.701 173.858 174.600 -0.069 0.000 1.163 241 S CA -0.606 57.537 58.200 -0.096 0.000 1.078 241 S CB 0.743 63.896 63.200 -0.078 0.000 0.987 241 S HN 0.483 nan 8.310 nan 0.000 0.482 242 V N 5.951 125.831 119.914 -0.055 0.000 2.376 242 V HA 0.479 4.604 4.120 0.009 0.000 0.287 242 V C -0.507 175.564 176.094 -0.039 0.000 1.015 242 V CA -0.581 61.689 62.300 -0.050 0.000 0.834 242 V CB 1.363 33.166 31.823 -0.033 0.000 1.001 242 V HN 0.904 nan 8.190 nan 0.000 0.428 243 E N 4.946 125.144 120.200 -0.004 0.000 2.199 243 E HA 0.555 4.910 4.350 0.009 0.000 0.265 243 E C -1.043 175.493 176.600 -0.105 0.000 0.882 243 E CA -0.641 55.762 56.400 0.005 0.000 0.759 243 E CB 2.819 32.701 29.700 0.304 0.000 1.148 243 E HN 0.557 nan 8.360 nan 0.000 0.412 244 I N 2.723 123.088 120.570 -0.342 0.000 2.342 244 I HA 0.283 4.458 4.170 0.009 0.000 0.291 244 I C -0.568 175.196 176.117 -0.588 0.000 1.010 244 I CA -0.322 60.764 61.300 -0.356 0.000 1.308 244 I CB 0.474 38.335 38.000 -0.232 0.000 1.400 244 I HN 0.372 nan 8.210 nan 0.000 0.488 245 W N 4.113 125.060 121.300 -0.588 0.000 2.799 245 W HA 0.310 4.974 4.660 0.008 0.000 0.349 245 W C -0.425 175.905 176.519 -0.315 0.000 1.100 245 W CA -0.466 56.566 57.345 -0.521 0.000 1.174 245 W CB 1.211 30.284 29.460 -0.645 0.000 1.427 245 W HN 0.331 nan 8.180 nan 0.000 0.547 246 D N 1.363 121.892 120.400 0.216 0.000 2.412 246 D HA 0.082 4.728 4.640 0.009 0.000 0.224 246 D C -0.921 175.658 176.300 0.464 0.000 1.093 246 D CA -0.619 53.559 54.000 0.297 0.000 0.850 246 D CB 0.314 41.218 40.800 0.173 0.000 1.046 246 D HN 0.322 nan 8.370 nan 0.000 0.507 247 W N 4.353 125.918 121.300 0.442 0.000 2.417 247 W HA 0.231 4.896 4.660 0.008 0.000 0.332 247 W C -0.824 175.820 176.519 0.210 0.000 1.413 247 W CA 0.191 57.753 57.345 0.361 0.000 1.299 247 W CB 0.455 30.077 29.460 0.271 0.000 1.304 247 W HN 0.298 nan 8.180 nan 0.000 0.565 248 D N 5.204 125.334 120.400 -0.450 0.000 2.505 248 D HA 0.162 4.807 4.640 0.009 0.000 0.249 248 D C 0.963 176.681 176.300 -0.970 0.000 1.082 248 D CA -0.609 53.085 54.000 -0.510 0.000 0.839 248 D CB 1.836 42.528 40.800 -0.180 0.000 1.317 248 D HN 0.499 nan 8.370 nan 0.000 0.497 249 R N 0.692 120.656 120.500 -0.894 0.000 2.093 249 R HA -0.064 4.281 4.340 0.009 0.000 0.224 249 R C 1.351 177.463 176.300 -0.314 0.000 1.101 249 R CA 1.380 57.059 56.100 -0.701 0.000 0.979 249 R CB 0.232 30.369 30.300 -0.272 0.000 0.877 249 R HN 0.485 nan 8.270 nan 0.000 0.441 250 T N -2.775 111.655 114.554 -0.206 0.000 3.054 250 T HA 0.146 4.501 4.350 0.009 0.000 0.255 250 T C 0.348 174.992 174.700 -0.093 0.000 1.035 250 T CA 0.134 62.169 62.100 -0.109 0.000 0.941 250 T CB 0.429 69.263 68.868 -0.058 0.000 1.026 250 T HN 0.291 nan 8.240 nan 0.000 0.533 251 T N -0.576 113.904 114.554 -0.122 0.000 2.762 251 T HA 0.546 4.901 4.350 0.009 0.000 0.301 251 T C -0.688 173.961 174.700 -0.085 0.000 1.299 251 T CA -1.451 60.603 62.100 -0.075 0.000 1.005 251 T CB 1.615 70.461 68.868 -0.037 0.000 1.377 251 T HN 0.523 nan 8.240 nan 0.000 0.504 252 R N 1.403 121.884 120.500 -0.031 0.000 2.640 252 R HA 0.267 4.612 4.340 0.009 0.000 0.270 252 R C -0.478 175.849 176.300 0.045 0.000 1.024 252 R CA -0.527 55.572 56.100 -0.002 0.000 1.085 252 R CB -0.352 29.972 30.300 0.040 0.000 0.963 252 R HN 0.499 nan 8.270 nan 0.000 0.426 253 N N 1.766 120.511 118.700 0.076 0.000 2.454 253 N HA 0.021 4.766 4.740 0.009 0.000 0.254 253 N C -0.867 174.913 175.510 0.450 0.000 1.228 253 N CA 0.302 53.490 53.050 0.231 0.000 0.900 253 N CB 0.354 39.024 38.487 0.304 0.000 1.089 253 N HN 0.530 nan 8.380 nan 0.000 0.449 254 D N 0.669 121.299 120.400 0.385 0.000 2.177 254 D HA 0.141 4.786 4.640 0.009 0.000 0.247 254 D C -0.215 176.159 176.300 0.124 0.000 1.063 254 D CA -0.346 53.821 54.000 0.277 0.000 0.867 254 D CB 0.785 41.665 40.800 0.132 0.000 1.168 254 D HN 0.314 nan 8.370 nan 0.000 0.445 255 F N 1.807 121.514 119.950 -0.406 0.000 2.443 255 F HA 0.107 4.639 4.527 0.008 0.000 0.353 255 F C 1.090 176.585 175.800 -0.508 0.000 1.101 255 F CA 0.104 57.483 58.000 -1.035 0.000 1.226 255 F CB 0.626 38.985 39.000 -1.068 0.000 1.140 255 F HN 0.265 nan 8.300 nan 0.000 0.557 256 M N 3.785 122.608 119.600 -1.296 0.000 2.838 256 M HA 0.377 4.862 4.480 0.009 0.000 0.251 256 M C 0.614 176.400 176.300 -0.856 0.000 1.393 256 M CA 0.501 55.351 55.300 -0.750 0.000 1.196 256 M CB 0.614 32.954 32.600 -0.433 0.000 1.276 256 M HN 0.712 nan 8.290 nan 0.000 0.541 257 G N 0.342 108.294 108.800 -1.412 0.000 2.377 257 G HA2 0.425 4.390 3.960 0.009 0.000 0.297 257 G HA3 0.425 4.390 3.960 0.009 0.000 0.297 257 G C -1.364 173.227 174.900 -0.515 0.000 1.547 257 G CA -0.192 44.477 45.100 -0.719 0.000 0.833 257 G HN 0.295 nan 8.290 nan 0.000 0.583 258 S N -0.984 114.666 115.700 -0.083 0.000 2.727 258 S HA 0.974 5.449 4.470 0.009 0.000 0.278 258 S C -1.229 173.319 174.600 -0.086 0.000 1.186 258 S CA -0.085 58.097 58.200 -0.029 0.000 0.836 258 S CB 2.002 65.301 63.200 0.165 0.000 1.186 258 S HN 2.456 nan 8.310 nan 0.000 0.499 259 L N -2.544 118.590 121.223 -0.149 0.000 3.119 259 L HA 0.978 5.323 4.340 0.009 0.000 0.283 259 L C -0.948 175.715 176.870 -0.345 0.000 1.028 259 L CA -0.291 54.364 54.840 -0.310 0.000 0.975 259 L CB 0.624 42.460 42.059 -0.373 0.000 1.543 259 L HN 1.476 nan 8.230 nan 0.000 0.390 260 S N -1.317 114.057 115.700 -0.543 0.000 2.565 260 S HA 0.905 5.380 4.470 0.009 0.000 0.269 260 S C -1.516 172.653 174.600 -0.719 0.000 1.153 260 S CA -0.605 57.323 58.200 -0.454 0.000 0.835 260 S CB 1.410 64.461 63.200 -0.248 0.000 1.122 260 S HN 0.679 nan 8.310 nan 0.000 0.462 261 F N 0.339 120.205 119.950 -0.140 0.000 2.565 261 F HA 0.708 5.241 4.527 0.009 0.000 0.313 261 F C 0.912 176.659 175.800 -0.089 0.000 1.091 261 F CA -0.489 57.445 58.000 -0.109 0.000 0.915 261 F CB 2.111 41.028 39.000 -0.138 0.000 1.208 261 F HN 0.999 nan 8.300 nan 0.000 0.453 262 G N 1.171 110.041 108.800 0.116 0.000 2.406 262 G HA2 0.362 4.327 3.960 0.009 0.000 0.251 262 G HA3 0.362 4.327 3.960 0.009 0.000 0.251 262 G C 0.732 175.660 174.900 0.046 0.000 1.271 262 G CA -0.502 44.630 45.100 0.053 0.000 0.859 262 G HN 0.596 nan 8.290 nan 0.000 0.540 263 V N 2.517 122.432 119.914 0.002 0.000 2.332 263 V HA -0.214 3.911 4.120 0.009 0.000 0.248 263 V C 2.991 179.085 176.094 0.000 0.000 1.055 263 V CA 2.520 64.811 62.300 -0.016 0.000 1.038 263 V CB -0.540 31.261 31.823 -0.036 0.000 0.651 263 V HN 0.706 nan 8.190 nan 0.000 0.450 264 S N -0.872 114.833 115.700 0.009 0.000 2.383 264 S HA -0.231 4.244 4.470 0.009 0.000 0.227 264 S C 1.991 176.607 174.600 0.026 0.000 1.026 264 S CA 1.605 59.813 58.200 0.015 0.000 0.981 264 S CB -0.281 62.928 63.200 0.015 0.000 0.818 264 S HN 0.764 nan 8.310 nan 0.000 0.472 265 E N 1.206 121.432 120.200 0.043 0.000 2.058 265 E HA -0.178 4.177 4.350 0.009 0.000 0.194 265 E C 1.896 178.528 176.600 0.053 0.000 0.997 265 E CA 1.121 57.560 56.400 0.064 0.000 0.801 265 E CB -0.213 29.551 29.700 0.105 0.000 0.746 265 E HN 0.438 nan 8.360 nan 0.000 0.450 266 L N 0.080 121.323 121.223 0.034 0.000 2.141 266 L HA -0.153 4.192 4.340 0.009 0.000 0.209 266 L C 2.679 179.544 176.870 -0.008 0.000 1.094 266 L CA 0.834 55.666 54.840 -0.014 0.000 0.763 266 L CB -0.254 41.768 42.059 -0.062 0.000 0.908 266 L HN 0.295 nan 8.230 nan 0.000 0.437 267 M N -0.734 118.869 119.600 0.004 0.000 2.319 267 M HA -0.150 4.335 4.480 0.009 0.000 0.265 267 M C 1.616 177.924 176.300 0.013 0.000 1.068 267 M CA 1.516 56.820 55.300 0.008 0.000 1.118 267 M CB -0.125 32.480 32.600 0.008 0.000 1.395 267 M HN 0.086 nan 8.290 nan 0.000 0.435 268 K N -0.035 120.377 120.400 0.019 0.000 2.417 268 K HA 0.282 4.607 4.320 0.009 0.000 0.196 268 K C 0.055 176.671 176.600 0.025 0.000 1.023 268 K CA 0.106 56.406 56.287 0.023 0.000 1.122 268 K CB 0.513 33.029 32.500 0.027 0.000 0.850 268 K HN 0.253 nan 8.250 nan 0.000 0.521 269 M N 1.114 120.726 119.600 0.021 0.000 2.574 269 M HA 0.099 4.584 4.480 0.009 0.000 0.159 269 M C -3.078 173.224 176.300 0.003 0.000 0.881 269 M CA -1.033 54.279 55.300 0.021 0.000 0.702 269 M CB 1.197 33.820 32.600 0.038 0.000 2.670 269 M HN -0.218 nan 8.290 nan 0.000 0.371 270 P HA 0.272 nan 4.420 nan 0.000 0.268 270 P C -0.865 176.394 177.300 -0.069 0.000 1.205 270 P CA 0.012 63.080 63.100 -0.053 0.000 0.771 270 P CB 0.703 32.384 31.700 -0.032 0.000 0.858 271 A N 2.314 125.025 122.820 -0.182 0.000 2.354 271 A HA 0.578 4.903 4.320 0.009 0.000 0.269 271 A C 0.118 177.646 177.584 -0.094 0.000 1.109 271 A CA 0.073 52.009 52.037 -0.168 0.000 0.800 271 A CB 0.129 18.707 19.000 -0.702 0.000 1.045 271 A HN 0.454 nan 8.150 nan 0.000 0.489 272 S N 0.827 116.543 115.700 0.027 0.000 2.582 272 S HA 0.645 5.120 4.470 0.009 0.000 0.287 272 S C -0.298 174.166 174.600 -0.226 0.000 1.146 272 S CA 0.825 58.967 58.200 -0.096 0.000 0.941 272 S CB 0.349 63.509 63.200 -0.066 0.000 1.115 272 S HN 2.848 nan 8.310 nan 0.000 0.458 273 G N 3.522 111.925 108.800 -0.661 0.000 2.306 273 G HA2 -0.024 3.941 3.960 0.009 0.000 0.262 273 G HA3 -0.024 3.941 3.960 0.009 0.000 0.262 273 G C -1.540 172.799 174.900 -0.935 0.000 1.263 273 G CA -0.502 44.053 45.100 -0.908 0.000 1.088 273 G HN 0.760 nan 8.290 nan 0.000 0.489 274 W N -0.055 121.028 121.300 -0.361 0.000 2.316 274 W HA 0.716 5.381 4.660 0.009 0.000 0.321 274 W C -0.297 176.009 176.519 -0.354 0.000 1.203 274 W CA -0.122 57.142 57.345 -0.136 0.000 1.214 274 W CB 0.897 30.374 29.460 0.028 0.000 1.169 274 W HN 0.490 nan 8.180 nan 0.000 0.561 275 Y N 1.309 121.799 120.300 0.316 0.000 2.492 275 Y HA 0.248 4.802 4.550 0.006 0.000 0.346 275 Y C 0.076 176.074 175.900 0.163 0.000 0.997 275 Y CA -1.720 56.495 58.100 0.191 0.000 1.025 275 Y CB 1.738 40.287 38.460 0.148 0.000 1.263 275 Y HN 0.226 nan 8.280 nan 0.000 0.454 276 K N 3.406 123.946 120.400 0.233 0.000 2.322 276 K HA 0.355 4.680 4.320 0.009 0.000 0.283 276 K C -1.006 175.647 176.600 0.087 0.000 1.042 276 K CA -0.249 56.119 56.287 0.134 0.000 0.958 276 K CB 0.404 32.958 32.500 0.090 0.000 0.984 276 K HN 0.714 nan 8.250 nan 0.000 0.473 277 L N 6.222 127.485 121.223 0.066 0.000 2.360 277 L HA 0.206 4.551 4.340 0.009 0.000 0.276 277 L C -0.054 176.814 176.870 -0.004 0.000 1.121 277 L CA -0.337 54.511 54.840 0.013 0.000 0.845 277 L CB 0.380 42.436 42.059 -0.004 0.000 1.143 277 L HN 0.537 nan 8.230 nan 0.000 0.452 278 L N 2.594 123.800 121.223 -0.027 0.000 2.331 278 L HA 0.475 4.820 4.340 0.009 0.000 0.268 278 L C 0.205 177.139 176.870 0.106 0.000 1.015 278 L CA -1.163 53.668 54.840 -0.015 0.000 0.807 278 L CB 0.944 42.896 42.059 -0.178 0.000 1.293 278 L HN 0.535 nan 8.230 nan 0.000 0.451 279 N N 0.477 119.231 118.700 0.091 0.000 2.297 279 N HA -0.055 4.690 4.740 0.009 0.000 0.232 279 N C 0.528 176.007 175.510 -0.052 0.000 1.311 279 N CA 0.013 53.113 53.050 0.083 0.000 0.897 279 N CB 0.444 38.936 38.487 0.009 0.000 1.137 279 N HN 0.611 nan 8.380 nan 0.000 0.449 280 Q N 0.566 120.035 119.800 -0.553 0.000 1.993 280 Q HA -0.191 4.154 4.340 0.009 0.000 0.202 280 Q C 1.550 177.375 176.000 -0.293 0.000 0.984 280 Q CA 1.549 56.818 55.803 -0.891 0.000 0.837 280 Q CB -0.048 27.799 28.738 -1.485 0.000 0.902 280 Q HN 0.702 nan 8.270 nan 0.000 0.423 281 E N 0.166 120.256 120.200 -0.184 0.000 2.058 281 E HA -0.267 4.088 4.350 0.009 0.000 0.194 281 E C 1.866 178.564 176.600 0.162 0.000 0.997 281 E CA 1.681 58.083 56.400 0.002 0.000 0.801 281 E CB -0.109 29.602 29.700 0.018 0.000 0.746 281 E HN 0.582 nan 8.360 nan 0.000 0.450 282 E N -0.568 119.715 120.200 0.137 0.000 2.150 282 E HA -0.106 4.249 4.350 0.009 0.000 0.193 282 E C 2.104 178.811 176.600 0.178 0.000 0.985 282 E CA 0.995 57.561 56.400 0.277 0.000 0.814 282 E CB -0.452 29.408 29.700 0.267 0.000 0.752 282 E HN 0.302 nan 8.360 nan 0.000 0.466 283 G N 1.331 110.128 108.800 -0.005 0.000 2.479 283 G HA2 -0.263 3.702 3.960 0.009 0.000 0.220 283 G HA3 -0.263 3.702 3.960 0.009 0.000 0.220 283 G C 1.258 176.082 174.900 -0.127 0.000 1.115 283 G CA 0.622 45.648 45.100 -0.124 0.000 0.757 283 G HN 0.330 nan 8.290 nan 0.000 0.560 284 E N -1.095 119.051 120.200 -0.089 0.000 2.502 284 E HA 0.060 4.415 4.350 0.009 0.000 0.194 284 E C 0.954 177.326 176.600 -0.380 0.000 1.062 284 E CA 0.167 56.411 56.400 -0.259 0.000 0.867 284 E CB 0.089 29.571 29.700 -0.363 0.000 0.888 284 E HN 0.688 nan 8.360 nan 0.000 0.510 285 Y N -1.565 118.742 120.300 0.012 0.000 2.526 285 Y HA 0.111 4.666 4.550 0.008 0.000 0.265 285 Y C 0.396 176.403 175.900 0.178 0.000 1.092 285 Y CA -0.279 57.882 58.100 0.102 0.000 1.277 285 Y CB 0.704 39.262 38.460 0.164 0.000 1.228 285 Y HN 0.015 nan 8.280 nan 0.000 0.507 286 Y N -1.046 119.264 120.300 0.017 0.000 2.788 286 Y HA 0.548 5.102 4.550 0.007 0.000 0.335 286 Y C -1.743 174.056 175.900 -0.169 0.000 1.287 286 Y CA -2.070 55.994 58.100 -0.061 0.000 1.068 286 Y CB 0.870 39.331 38.460 0.001 0.000 1.340 286 Y HN -0.020 nan 8.280 nan 0.000 0.449 287 N N -0.760 117.826 118.700 -0.189 0.000 2.357 287 N HA 0.666 5.411 4.740 0.009 0.000 0.284 287 N C -2.372 173.177 175.510 0.065 0.000 1.236 287 N CA -1.011 51.856 53.050 -0.304 0.000 0.774 287 N CB 2.792 40.891 38.487 -0.646 0.000 1.534 287 N HN 0.559 nan 8.380 nan 0.000 0.478 288 V N 1.088 121.077 119.914 0.125 0.000 2.340 288 V HA 0.492 4.617 4.120 0.009 0.000 0.277 288 V C -2.264 173.963 176.094 0.222 0.000 1.017 288 V CA -1.341 61.080 62.300 0.202 0.000 0.820 288 V CB 0.958 32.884 31.823 0.171 0.000 1.028 288 V HN 0.749 nan 8.190 nan 0.000 0.436 289 P HA 0.291 nan 4.420 nan 0.000 0.271 289 P C -0.461 176.792 177.300 -0.078 0.000 1.218 289 P CA 0.072 63.083 63.100 -0.148 0.000 0.780 289 P CB 1.346 32.984 31.700 -0.104 0.000 0.901 290 I N 3.887 124.387 120.570 -0.116 0.000 2.621 290 I HA 0.213 4.388 4.170 0.009 0.000 0.276 290 I C -2.203 173.923 176.117 0.014 0.000 1.118 290 I CA -2.188 59.107 61.300 -0.008 0.000 1.159 290 I CB 1.045 39.067 38.000 0.037 0.000 1.357 290 I HN 0.034 nan 8.210 nan 0.000 0.513 291 P HA 0.348 nan 4.420 nan 0.000 0.274 291 P C 0.265 177.587 177.300 0.037 0.000 1.291 291 P CA 0.982 64.098 63.100 0.026 0.000 0.815 291 P CB 0.395 32.103 31.700 0.013 0.000 0.897 292 E N 0.000 120.238 120.200 0.063 0.000 2.725 292 E HA 0.000 4.355 4.350 0.009 0.000 0.291 292 E CA 0.000 56.423 56.400 0.038 0.000 0.976 292 E CB 0.000 29.713 29.700 0.022 0.000 0.812 292 E HN 0.000 nan 8.360 nan 0.000 0.440