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 3ehf_1_A DATA FIRST_RESID 182 DATA SEQUENCE RIARDLHDTL GQKLSLIGLK SDLARKLIYK DPEQAARELK SVQQTARTSL DATA SEQUENCE NEVRKIVSSX KGIRLKDELI NIKQILEAAD IXFIYEEEKW PENISLLNEN DATA SEQUENCE ILSXCLKEAV TNVVKHSQAK TCRVDIQQLW KEVVITVSDD GTFKGEXXXX DATA SEQUENCE XXXHGLLGXR ERLEFANGSL HIDTENGTKL TXAIPN 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 182 R HA 0.000 nan 4.340 nan 0.000 0.208 182 R C 0.000 176.310 176.300 0.016 0.000 0.893 182 R CA 0.000 56.108 56.100 0.012 0.000 0.921 182 R CB 0.000 30.305 30.300 0.008 0.000 0.687 183 I N 2.237 122.814 120.570 0.013 0.000 2.229 183 I HA -0.269 3.903 4.170 0.004 0.000 0.250 183 I C 2.727 178.857 176.117 0.022 0.000 1.096 183 I CA 2.452 63.761 61.300 0.015 0.000 1.358 183 I CB -1.537 36.469 38.000 0.010 0.000 1.047 183 I HN 0.688 nan 8.210 nan 0.000 0.422 184 A N 1.418 124.249 122.820 0.019 0.000 1.902 184 A HA -0.217 4.105 4.320 0.004 0.000 0.217 184 A C 2.517 180.138 177.584 0.060 0.000 1.181 184 A CA 1.757 53.809 52.037 0.024 0.000 0.623 184 A CB -0.606 18.393 19.000 -0.002 0.000 0.818 184 A HN 0.543 nan 8.150 nan 0.000 0.443 185 R N -0.149 120.384 120.500 0.054 0.000 2.092 185 R HA -0.137 4.205 4.340 0.004 0.000 0.231 185 R C 0.948 177.287 176.300 0.066 0.000 1.119 185 R CA 1.797 57.942 56.100 0.075 0.000 0.970 185 R CB -0.724 29.605 30.300 0.049 0.000 0.864 185 R HN 0.398 nan 8.270 nan 0.000 0.440 186 D N 1.379 121.805 120.400 0.044 0.000 2.117 186 D HA -0.145 4.497 4.640 0.004 0.000 0.198 186 D C 2.064 178.386 176.300 0.037 0.000 0.982 186 D CA 0.687 54.705 54.000 0.030 0.000 0.828 186 D CB -0.317 40.495 40.800 0.020 0.000 0.967 186 D HN 0.156 nan 8.370 nan 0.000 0.464 187 L N 0.822 122.076 121.223 0.052 0.000 1.961 187 L HA -0.177 4.165 4.340 0.004 0.000 0.210 187 L C 2.419 179.344 176.870 0.091 0.000 1.072 187 L CA 1.814 56.689 54.840 0.058 0.000 0.749 187 L CB -1.045 41.047 42.059 0.054 0.000 0.889 187 L HN 0.048 nan 8.230 nan 0.000 0.432 188 H N -0.476 118.594 119.070 -0.000 0.000 2.289 188 H HA -0.174 4.384 4.556 0.004 0.000 0.296 188 H C 1.762 177.089 175.328 -0.000 0.000 1.091 188 H CA 2.301 58.349 56.048 -0.000 0.000 1.274 188 H CB -0.189 29.573 29.762 -0.000 0.000 1.364 188 H HN 0.430 nan 8.280 nan 0.000 0.490 189 D N -1.324 119.059 120.400 -0.027 0.000 2.096 189 D HA -0.127 4.515 4.640 0.004 0.000 0.214 189 D C 2.398 178.660 176.300 -0.063 0.000 0.974 189 D CA 2.459 56.404 54.000 -0.092 0.000 0.890 189 D CB -1.203 39.572 40.800 -0.042 0.000 1.016 189 D HN 0.546 nan 8.370 nan 0.000 0.447 190 T N -0.412 114.127 114.554 -0.026 0.000 2.684 190 T HA -0.149 4.203 4.350 0.004 0.000 0.267 190 T C 2.225 176.913 174.700 -0.021 0.000 1.036 190 T CA 1.113 63.200 62.100 -0.022 0.000 1.148 190 T CB -0.650 68.212 68.868 -0.010 0.000 0.863 190 T HN 0.086 nan 8.240 nan 0.000 0.436 191 L N 0.785 122.003 121.223 -0.009 0.000 2.023 191 L HA 0.230 4.572 4.340 0.004 0.000 0.205 191 L C 3.018 179.881 176.870 -0.011 0.000 1.073 191 L CA 1.507 56.346 54.840 -0.003 0.000 0.745 191 L CB -1.045 41.021 42.059 0.012 0.000 0.900 191 L HN 0.491 nan 8.230 nan 0.000 0.435 192 G N -0.451 108.338 108.800 -0.017 0.000 2.574 192 G HA2 -0.424 3.538 3.960 0.004 0.000 0.220 192 G HA3 -0.424 3.538 3.960 0.004 0.000 0.220 192 G C 1.387 176.249 174.900 -0.062 0.000 1.173 192 G CA 1.171 46.245 45.100 -0.043 0.000 0.772 192 G HN 0.621 nan 8.290 nan 0.000 0.585 193 Q N 0.040 119.792 119.800 -0.080 0.000 2.124 193 Q HA -0.094 4.248 4.340 0.004 0.000 0.202 193 Q C 2.303 178.281 176.000 -0.037 0.000 0.977 193 Q CA 1.438 57.203 55.803 -0.064 0.000 0.850 193 Q CB -0.261 28.437 28.738 -0.065 0.000 0.901 193 Q HN 0.335 nan 8.270 nan 0.000 0.429 194 K N 0.730 121.113 120.400 -0.028 0.000 2.026 194 K HA -0.096 4.227 4.320 0.004 0.000 0.208 194 K C 2.246 178.838 176.600 -0.014 0.000 1.048 194 K CA 1.168 57.444 56.287 -0.018 0.000 0.929 194 K CB -0.262 32.230 32.500 -0.013 0.000 0.713 194 K HN 0.315 nan 8.250 nan 0.000 0.439 195 L N 0.687 121.903 121.223 -0.012 0.000 2.072 195 L HA -0.136 4.207 4.340 0.004 0.000 0.205 195 L C 2.744 179.610 176.870 -0.006 0.000 1.079 195 L CA 0.724 55.561 54.840 -0.005 0.000 0.752 195 L CB -0.342 41.718 42.059 0.002 0.000 0.906 195 L HN 0.155 nan 8.230 nan 0.000 0.436 196 S N 0.138 115.831 115.700 -0.011 0.000 2.353 196 S HA -0.244 4.228 4.470 0.004 0.000 0.222 196 S C 1.946 176.540 174.600 -0.011 0.000 1.035 196 S CA 1.755 59.948 58.200 -0.011 0.000 1.025 196 S CB -0.315 62.872 63.200 -0.021 0.000 0.902 196 S HN 0.297 nan 8.310 nan 0.000 0.440 197 L N 1.269 122.484 121.223 -0.014 0.000 2.079 197 L HA -0.012 4.330 4.340 0.004 0.000 0.210 197 L C 2.018 178.882 176.870 -0.009 0.000 1.081 197 L CA 1.578 56.411 54.840 -0.012 0.000 0.752 197 L CB -0.530 41.521 42.059 -0.014 0.000 0.896 197 L HN 0.403 nan 8.230 nan 0.000 0.433 198 I N -0.754 119.812 120.570 -0.008 0.000 2.226 198 I HA -0.230 3.942 4.170 0.004 0.000 0.245 198 I C 2.393 178.507 176.117 -0.005 0.000 1.100 198 I CA 1.434 62.730 61.300 -0.007 0.000 1.374 198 I CB -0.849 37.148 38.000 -0.005 0.000 1.057 198 I HN 0.405 nan 8.210 nan 0.000 0.413 199 G N 0.734 109.531 108.800 -0.004 0.000 2.484 199 G HA2 -0.201 3.761 3.960 0.004 0.000 0.215 199 G HA3 -0.201 3.761 3.960 0.004 0.000 0.215 199 G C 1.614 176.512 174.900 -0.003 0.000 1.219 199 G CA 0.681 45.779 45.100 -0.002 0.000 0.791 199 G HN 0.271 nan 8.290 nan 0.000 0.550 200 L N 0.270 121.491 121.223 -0.004 0.000 1.991 200 L HA -0.206 4.136 4.340 0.004 0.000 0.221 200 L C 3.084 179.951 176.870 -0.004 0.000 1.079 200 L CA 1.779 56.616 54.840 -0.004 0.000 0.778 200 L CB -0.522 41.534 42.059 -0.005 0.000 0.893 200 L HN 0.125 nan 8.230 nan 0.000 0.437 201 K N -0.234 120.163 120.400 -0.006 0.000 2.009 201 K HA -0.146 4.176 4.320 0.004 0.000 0.210 201 K C 2.306 178.901 176.600 -0.007 0.000 1.049 201 K CA 1.523 57.806 56.287 -0.007 0.000 0.929 201 K CB -0.628 31.867 32.500 -0.008 0.000 0.714 201 K HN 0.162 nan 8.250 nan 0.000 0.440 202 S N 1.454 117.150 115.700 -0.007 0.000 2.390 202 S HA -0.247 4.225 4.470 0.004 0.000 0.234 202 S C 1.743 176.338 174.600 -0.007 0.000 1.063 202 S CA 2.188 60.383 58.200 -0.008 0.000 1.108 202 S CB -0.423 62.773 63.200 -0.006 0.000 0.975 202 S HN 0.390 nan 8.310 nan 0.000 0.442 203 D N -0.108 120.289 120.400 -0.004 0.000 2.219 203 D HA -0.039 4.603 4.640 0.004 0.000 0.205 203 D C 1.765 178.065 176.300 -0.000 0.000 0.970 203 D CA 0.423 54.422 54.000 -0.001 0.000 0.851 203 D CB -0.182 40.618 40.800 0.001 0.000 0.943 203 D HN 0.282 nan 8.370 nan 0.000 0.488 204 L N 0.314 121.536 121.223 -0.002 0.000 2.068 204 L HA 0.195 4.538 4.340 0.004 0.000 0.204 204 L C 2.156 179.024 176.870 -0.004 0.000 1.076 204 L CA 1.868 56.707 54.840 -0.001 0.000 0.753 204 L CB -1.124 40.933 42.059 -0.002 0.000 0.910 204 L HN 0.032 nan 8.230 nan 0.000 0.439 205 A N -0.257 122.557 122.820 -0.010 0.000 1.908 205 A HA -0.263 4.060 4.320 0.004 0.000 0.218 205 A C 2.533 180.102 177.584 -0.024 0.000 1.181 205 A CA 1.889 53.915 52.037 -0.018 0.000 0.627 205 A CB -0.669 18.318 19.000 -0.021 0.000 0.818 205 A HN 0.503 nan 8.150 nan 0.000 0.445 206 R N 0.019 120.509 120.500 -0.018 0.000 2.082 206 R HA -0.161 4.181 4.340 0.004 0.000 0.234 206 R C 2.006 178.304 176.300 -0.002 0.000 1.136 206 R CA 1.924 58.014 56.100 -0.017 0.000 0.935 206 R CB -0.299 29.998 30.300 -0.005 0.000 0.842 206 R HN 0.472 nan 8.270 nan 0.000 0.430 207 K N 0.173 120.579 120.400 0.010 0.000 2.362 207 K HA -0.164 4.158 4.320 0.004 0.000 0.202 207 K C 1.703 178.322 176.600 0.031 0.000 1.045 207 K CA 1.107 57.410 56.287 0.026 0.000 0.936 207 K CB -0.041 32.471 32.500 0.020 0.000 0.747 207 K HN 0.329 nan 8.250 nan 0.000 0.467 208 L N 0.007 121.237 121.223 0.011 0.000 2.693 208 L HA 0.131 4.473 4.340 0.004 0.000 0.235 208 L C 1.772 178.634 176.870 -0.012 0.000 1.127 208 L CA -0.187 54.660 54.840 0.011 0.000 0.914 208 L CB -0.022 42.038 42.059 0.002 0.000 1.193 208 L HN 0.025 nan 8.230 nan 0.000 0.502 209 I N -0.330 120.199 120.570 -0.069 0.000 2.181 209 I HA -0.390 3.782 4.170 0.004 0.000 0.247 209 I C 2.041 178.013 176.117 -0.242 0.000 1.081 209 I CA 2.145 63.324 61.300 -0.203 0.000 1.340 209 I CB -0.275 37.512 38.000 -0.355 0.000 1.036 209 I HN 0.286 nan 8.210 nan 0.000 0.417 210 Y N -0.177 120.123 120.300 -0.001 0.000 2.396 210 Y HA 0.044 4.596 4.550 0.004 0.000 0.292 210 Y C 2.445 178.344 175.900 -0.001 0.000 1.128 210 Y CA 0.417 58.516 58.100 -0.001 0.000 1.194 210 Y CB -0.323 38.137 38.460 -0.001 0.000 1.124 210 Y HN -0.104 nan 8.280 nan 0.000 0.543 211 K N -0.459 120.038 120.400 0.163 0.000 2.147 211 K HA -0.137 4.186 4.320 0.004 0.000 0.205 211 K C -0.022 176.609 176.600 0.052 0.000 1.049 211 K CA 1.661 58.000 56.287 0.087 0.000 0.936 211 K CB 0.132 32.672 32.500 0.065 0.000 0.722 211 K HN 0.050 nan 8.250 nan 0.000 0.446 212 D N -1.410 119.012 120.400 0.035 0.000 3.285 212 D HA 0.075 4.717 4.640 0.004 0.000 0.273 212 D C -2.184 174.115 176.300 -0.002 0.000 1.295 212 D CA -1.296 52.713 54.000 0.015 0.000 0.762 212 D CB 0.767 41.574 40.800 0.012 0.000 1.379 212 D HN -0.148 nan 8.370 nan 0.000 0.612 213 P HA -0.194 nan 4.420 nan 0.000 0.216 213 P C 1.280 178.566 177.300 -0.024 0.000 1.153 213 P CA 1.022 64.103 63.100 -0.032 0.000 0.858 213 P CB 0.639 32.320 31.700 -0.032 0.000 0.789 214 E N -0.022 120.170 120.200 -0.013 0.000 2.049 214 E HA -0.249 4.103 4.350 0.004 0.000 0.198 214 E C 2.215 178.808 176.600 -0.011 0.000 1.007 214 E CA 1.495 57.889 56.400 -0.011 0.000 0.809 214 E CB -0.470 29.227 29.700 -0.005 0.000 0.749 214 E HN 0.230 nan 8.360 nan 0.000 0.450 215 Q N 0.531 120.325 119.800 -0.009 0.000 2.230 215 Q HA -0.013 4.329 4.340 0.004 0.000 0.202 215 Q C 1.833 177.826 176.000 -0.012 0.000 0.963 215 Q CA 1.391 57.189 55.803 -0.008 0.000 0.866 215 Q CB -0.274 28.462 28.738 -0.003 0.000 0.931 215 Q HN 0.250 nan 8.270 nan 0.000 0.452 216 A N 0.224 123.033 122.820 -0.019 0.000 1.902 216 A HA -0.081 4.241 4.320 0.004 0.000 0.217 216 A C 2.246 179.815 177.584 -0.025 0.000 1.181 216 A CA 1.876 53.898 52.037 -0.026 0.000 0.623 216 A CB -1.113 17.861 19.000 -0.043 0.000 0.818 216 A HN 0.491 nan 8.150 nan 0.000 0.443 217 A N -0.243 122.562 122.820 -0.024 0.000 1.841 217 A HA -0.142 4.180 4.320 0.004 0.000 0.214 217 A C 2.211 179.785 177.584 -0.017 0.000 1.195 217 A CA 1.534 53.558 52.037 -0.022 0.000 0.611 217 A CB -0.569 18.418 19.000 -0.021 0.000 0.835 217 A HN 0.529 nan 8.150 nan 0.000 0.443 218 R N -0.749 119.742 120.500 -0.014 0.000 2.143 218 R HA -0.242 4.100 4.340 0.004 0.000 0.239 218 R C 2.244 178.537 176.300 -0.011 0.000 1.126 218 R CA 1.950 58.044 56.100 -0.011 0.000 0.927 218 R CB -0.511 29.784 30.300 -0.009 0.000 0.860 218 R HN 0.552 nan 8.270 nan 0.000 0.433 219 E N 0.649 120.842 120.200 -0.012 0.000 2.086 219 E HA -0.204 4.149 4.350 0.004 0.000 0.205 219 E C 1.942 178.534 176.600 -0.012 0.000 1.027 219 E CA 1.506 57.899 56.400 -0.011 0.000 0.830 219 E CB -0.264 29.429 29.700 -0.011 0.000 0.751 219 E HN 0.284 nan 8.360 nan 0.000 0.456 220 L N 0.176 121.390 121.223 -0.015 0.000 2.056 220 L HA -0.168 4.174 4.340 0.004 0.000 0.207 220 L C 2.387 179.250 176.870 -0.013 0.000 1.078 220 L CA 1.172 56.003 54.840 -0.015 0.000 0.749 220 L CB -0.515 41.533 42.059 -0.018 0.000 0.901 220 L HN 0.073 nan 8.230 nan 0.000 0.433 221 K N -0.198 120.195 120.400 -0.012 0.000 2.074 221 K HA -0.216 4.107 4.320 0.004 0.000 0.209 221 K C 2.379 178.973 176.600 -0.009 0.000 1.048 221 K CA 1.709 57.990 56.287 -0.010 0.000 0.926 221 K CB -0.394 32.100 32.500 -0.010 0.000 0.713 221 K HN 0.144 nan 8.250 nan 0.000 0.444 222 S N 0.765 116.459 115.700 -0.009 0.000 2.365 222 S HA -0.146 4.327 4.470 0.004 0.000 0.225 222 S C 2.076 176.670 174.600 -0.009 0.000 1.039 222 S CA 1.430 59.624 58.200 -0.009 0.000 1.033 222 S CB -0.204 62.991 63.200 -0.009 0.000 0.887 222 S HN 0.100 nan 8.310 nan 0.000 0.447 223 V N 1.404 121.312 119.914 -0.009 0.000 2.392 223 V HA -0.228 3.894 4.120 0.004 0.000 0.249 223 V C 2.432 178.520 176.094 -0.008 0.000 1.059 223 V CA 2.039 64.334 62.300 -0.009 0.000 1.051 223 V CB -0.748 31.069 31.823 -0.010 0.000 0.658 223 V HN 0.550 nan 8.190 nan 0.000 0.455 224 Q N -0.739 119.056 119.800 -0.009 0.000 2.137 224 Q HA -0.207 4.136 4.340 0.004 0.000 0.198 224 Q C 2.320 178.315 176.000 -0.007 0.000 0.960 224 Q CA 1.278 57.076 55.803 -0.008 0.000 0.847 224 Q CB -0.187 28.546 28.738 -0.008 0.000 0.915 224 Q HN 0.566 nan 8.270 nan 0.000 0.448 225 Q N 0.633 120.428 119.800 -0.008 0.000 2.119 225 Q HA -0.151 4.191 4.340 0.004 0.000 0.201 225 Q C 2.053 178.049 176.000 -0.007 0.000 0.972 225 Q CA 2.157 57.956 55.803 -0.007 0.000 0.847 225 Q CB -0.534 28.199 28.738 -0.007 0.000 0.903 225 Q HN 0.353 nan 8.270 nan 0.000 0.433 226 T N -1.350 113.200 114.554 -0.008 0.000 2.777 226 T HA -0.011 4.341 4.350 0.004 0.000 0.266 226 T C 1.744 176.439 174.700 -0.007 0.000 1.040 226 T CA 1.602 63.697 62.100 -0.008 0.000 1.141 226 T CB -0.483 68.380 68.868 -0.009 0.000 0.868 226 T HN 0.350 nan 8.240 nan 0.000 0.444 227 A N 1.369 124.185 122.820 -0.006 0.000 1.933 227 A HA -0.015 4.307 4.320 0.004 0.000 0.218 227 A C 2.563 180.145 177.584 -0.005 0.000 1.175 227 A CA 1.557 53.591 52.037 -0.005 0.000 0.628 227 A CB -0.723 18.274 19.000 -0.005 0.000 0.814 227 A HN 0.578 nan 8.150 nan 0.000 0.444 228 R N -0.840 119.656 120.500 -0.005 0.000 2.073 228 R HA -0.122 4.220 4.340 0.004 0.000 0.234 228 R C 2.574 178.871 176.300 -0.005 0.000 1.134 228 R CA 1.992 58.089 56.100 -0.005 0.000 0.952 228 R CB -0.509 29.787 30.300 -0.005 0.000 0.850 228 R HN 0.757 nan 8.270 nan 0.000 0.433 229 T N -2.129 112.422 114.554 -0.005 0.000 2.951 229 T HA -0.002 4.350 4.350 0.004 0.000 0.268 229 T C 1.964 176.661 174.700 -0.005 0.000 1.073 229 T CA 1.435 63.531 62.100 -0.005 0.000 1.134 229 T CB -0.016 68.848 68.868 -0.006 0.000 0.884 229 T HN 0.030 nan 8.240 nan 0.000 0.479 230 S N 1.677 117.374 115.700 -0.004 0.000 2.359 230 S HA 0.045 4.517 4.470 0.004 0.000 0.224 230 S C 1.918 176.517 174.600 -0.002 0.000 1.035 230 S CA 1.332 59.530 58.200 -0.003 0.000 1.018 230 S CB -0.658 62.541 63.200 -0.003 0.000 0.876 230 S HN 0.439 nan 8.310 nan 0.000 0.448 231 L N 1.936 123.157 121.223 -0.002 0.000 2.013 231 L HA -0.219 4.123 4.340 0.004 0.000 0.212 231 L C 2.454 179.323 176.870 -0.002 0.000 1.073 231 L CA 1.099 55.938 54.840 -0.002 0.000 0.753 231 L CB -0.707 41.351 42.059 -0.002 0.000 0.890 231 L HN 0.313 nan 8.230 nan 0.000 0.432 232 N N -0.346 118.353 118.700 -0.003 0.000 2.091 232 N HA -0.226 4.516 4.740 0.004 0.000 0.193 232 N C 1.789 177.298 175.510 -0.002 0.000 1.021 232 N CA 1.434 54.482 53.050 -0.003 0.000 0.862 232 N CB -0.113 38.372 38.487 -0.004 0.000 1.018 232 N HN 0.330 nan 8.380 nan 0.000 0.429 233 E N 0.637 120.836 120.200 -0.001 0.000 2.047 233 E HA -0.069 4.284 4.350 0.004 0.000 0.191 233 E C 2.244 178.846 176.600 0.002 0.000 0.987 233 E CA 0.307 56.707 56.400 0.000 0.000 0.799 233 E CB -0.611 29.090 29.700 0.000 0.000 0.752 233 E HN 0.104 nan 8.360 nan 0.000 0.449 234 V N 1.822 121.737 119.914 0.002 0.000 2.231 234 V HA -0.310 3.812 4.120 0.004 0.000 0.248 234 V C 2.698 178.793 176.094 0.002 0.000 1.054 234 V CA 2.249 64.552 62.300 0.004 0.000 1.015 234 V CB -0.551 31.274 31.823 0.003 0.000 0.638 234 V HN 0.280 nan 8.190 nan 0.000 0.444 235 R N 0.101 120.602 120.500 0.001 0.000 2.143 235 R HA -0.329 4.013 4.340 0.004 0.000 0.239 235 R C 2.375 178.675 176.300 0.000 0.000 1.126 235 R CA 2.702 58.802 56.100 -0.000 0.000 0.927 235 R CB -0.407 29.892 30.300 -0.002 0.000 0.860 235 R HN 0.393 nan 8.270 nan 0.000 0.433 236 K N 0.170 120.570 120.400 0.000 0.000 2.044 236 K HA -0.124 4.198 4.320 0.004 0.000 0.210 236 K C 2.054 178.656 176.600 0.002 0.000 1.049 236 K CA 2.127 58.414 56.287 0.001 0.000 0.927 236 K CB -0.217 32.283 32.500 0.000 0.000 0.713 236 K HN 0.322 nan 8.250 nan 0.000 0.443 237 I N -0.155 120.417 120.570 0.004 0.000 2.202 237 I HA -0.258 3.914 4.170 0.004 0.000 0.242 237 I C 1.964 178.085 176.117 0.005 0.000 1.091 237 I CA 0.925 62.228 61.300 0.006 0.000 1.368 237 I CB -0.402 37.603 38.000 0.008 0.000 1.058 237 I HN -0.076 nan 8.210 nan 0.000 0.410 238 V N 0.647 120.563 119.914 0.004 0.000 2.380 238 V HA -0.330 3.792 4.120 0.004 0.000 0.251 238 V C 2.707 178.803 176.094 0.003 0.000 1.063 238 V CA 2.339 64.641 62.300 0.004 0.000 1.055 238 V CB -0.890 30.935 31.823 0.003 0.000 0.657 238 V HN 0.565 nan 8.190 nan 0.000 0.455 239 S N -0.626 115.076 115.700 0.002 0.000 2.355 239 S HA -0.111 4.361 4.470 0.004 0.000 0.222 239 S C 1.457 176.059 174.600 0.003 0.000 1.031 239 S CA 1.273 59.474 58.200 0.002 0.000 0.993 239 S CB -0.267 62.933 63.200 -0.000 0.000 0.859 239 S HN 0.584 nan 8.310 nan 0.000 0.453 243 G N 2.441 111.247 108.800 0.009 0.000 2.850 243 G HA2 -0.183 3.779 3.960 0.004 0.000 0.686 243 G HA3 -0.183 3.779 3.960 0.004 0.000 0.686 243 G C -0.370 174.537 174.900 0.011 0.000 1.164 243 G CA -0.311 44.795 45.100 0.010 0.000 0.826 243 G HN 0.071 nan 8.290 nan 0.000 0.586 244 I N 2.408 122.984 120.570 0.010 0.000 2.815 244 I HA 0.078 4.250 4.170 0.004 0.000 0.291 244 I C 1.240 177.370 176.117 0.022 0.000 1.209 244 I CA 0.144 61.451 61.300 0.011 0.000 1.431 244 I CB 0.318 38.322 38.000 0.008 0.000 1.351 244 I HN 0.448 nan 8.210 nan 0.000 0.585 245 R N 3.979 124.495 120.500 0.026 0.000 2.500 245 R HA 0.193 4.535 4.340 0.004 0.000 0.275 245 R C 0.847 177.188 176.300 0.067 0.000 1.051 245 R CA -0.837 55.291 56.100 0.046 0.000 1.088 245 R CB 0.580 30.903 30.300 0.037 0.000 1.063 245 R HN 0.476 nan 8.270 nan 0.000 0.511 246 L N 2.361 123.656 121.223 0.119 0.000 1.994 246 L HA -0.219 4.124 4.340 0.004 0.000 0.208 246 L C 1.489 178.466 176.870 0.177 0.000 1.071 246 L CA 2.061 56.999 54.840 0.164 0.000 0.745 246 L CB -0.405 41.804 42.059 0.252 0.000 0.892 246 L HN 0.486 nan 8.230 nan 0.000 0.431 247 K N 0.113 120.620 120.400 0.179 0.000 2.034 247 K HA -0.195 4.127 4.320 0.004 0.000 0.214 247 K C 1.795 178.399 176.600 0.006 0.000 1.051 247 K CA 1.889 58.203 56.287 0.045 0.000 0.931 247 K CB -1.036 31.400 32.500 -0.106 0.000 0.715 247 K HN 0.368 nan 8.250 nan 0.000 0.446 248 D N 0.300 120.701 120.400 0.002 0.000 2.144 248 D HA -0.155 4.487 4.640 0.004 0.000 0.199 248 D C 1.885 178.174 176.300 -0.020 0.000 0.984 248 D CA 1.024 55.014 54.000 -0.015 0.000 0.834 248 D CB -0.139 40.654 40.800 -0.011 0.000 0.955 248 D HN 0.223 nan 8.370 nan 0.000 0.465 249 E N 0.639 120.838 120.200 -0.001 0.000 2.150 249 E HA -0.076 4.276 4.350 0.004 0.000 0.193 249 E C 2.066 178.639 176.600 -0.046 0.000 0.985 249 E CA 0.231 56.621 56.400 -0.016 0.000 0.814 249 E CB -0.349 29.354 29.700 0.004 0.000 0.752 249 E HN 0.265 nan 8.360 nan 0.000 0.466 250 L N -0.068 121.135 121.223 -0.033 0.000 1.976 250 L HA -0.139 4.203 4.340 0.004 0.000 0.209 250 L C 2.274 179.046 176.870 -0.163 0.000 1.071 250 L CA 1.512 56.301 54.840 -0.085 0.000 0.746 250 L CB -0.289 41.753 42.059 -0.028 0.000 0.890 250 L HN 0.186 nan 8.230 nan 0.000 0.432 251 I N 0.216 120.722 120.570 -0.108 0.000 2.145 251 I HA -0.408 3.765 4.170 0.004 0.000 0.244 251 I C 2.299 178.329 176.117 -0.145 0.000 1.075 251 I CA 2.060 63.290 61.300 -0.117 0.000 1.332 251 I CB -0.653 37.305 38.000 -0.070 0.000 1.033 251 I HN 0.498 nan 8.210 nan 0.000 0.410 252 N N 1.600 120.232 118.700 -0.114 0.000 2.104 252 N HA -0.220 4.523 4.740 0.004 0.000 0.190 252 N C 1.852 177.275 175.510 -0.144 0.000 1.024 252 N CA 1.867 54.855 53.050 -0.104 0.000 0.853 252 N CB -0.329 38.116 38.487 -0.069 0.000 1.008 252 N HN 0.557 nan 8.380 nan 0.000 0.424 253 I N -2.418 118.038 120.570 -0.191 0.000 2.617 253 I HA -0.033 4.139 4.170 0.004 0.000 0.256 253 I C 2.259 178.147 176.117 -0.382 0.000 1.167 253 I CA 0.791 61.957 61.300 -0.224 0.000 1.469 253 I CB -0.327 37.569 38.000 -0.174 0.000 1.098 253 I HN 0.075 nan 8.210 nan 0.000 0.436 254 K N 1.335 121.386 120.400 -0.583 0.000 1.978 254 K HA -0.254 4.069 4.320 0.004 0.000 0.214 254 K C 2.237 178.669 176.600 -0.279 0.000 1.049 254 K CA 2.435 58.328 56.287 -0.657 0.000 0.939 254 K CB -0.241 31.933 32.500 -0.542 0.000 0.721 254 K HN 0.489 nan 8.250 nan 0.000 0.441 255 Q N 0.102 119.789 119.800 -0.188 0.000 2.047 255 Q HA -0.253 4.089 4.340 0.004 0.000 0.211 255 Q C 2.205 178.153 176.000 -0.087 0.000 1.005 255 Q CA 2.215 57.955 55.803 -0.107 0.000 0.866 255 Q CB -0.376 28.311 28.738 -0.085 0.000 0.938 255 Q HN 0.299 nan 8.270 nan 0.000 0.414 256 I N 0.316 120.827 120.570 -0.098 0.000 2.179 256 I HA -0.269 3.903 4.170 0.004 0.000 0.242 256 I C 2.205 178.293 176.117 -0.048 0.000 1.088 256 I CA 1.357 62.617 61.300 -0.066 0.000 1.357 256 I CB -0.338 37.623 38.000 -0.064 0.000 1.051 256 I HN 0.161 nan 8.210 nan 0.000 0.409 257 L N -0.212 120.977 121.223 -0.056 0.000 2.093 257 L HA -0.192 4.150 4.340 0.004 0.000 0.208 257 L C 2.467 179.342 176.870 0.010 0.000 1.085 257 L CA 1.281 56.117 54.840 -0.007 0.000 0.755 257 L CB -0.653 41.423 42.059 0.028 0.000 0.904 257 L HN 0.314 nan 8.230 nan 0.000 0.435 258 E N 0.282 120.478 120.200 -0.006 0.000 2.110 258 E HA -0.206 4.146 4.350 0.004 0.000 0.193 258 E C 2.235 178.836 176.600 0.003 0.000 0.988 258 E CA 1.185 57.592 56.400 0.012 0.000 0.804 258 E CB -0.198 29.506 29.700 0.006 0.000 0.745 258 E HN 0.503 nan 8.360 nan 0.000 0.458 259 A N 1.324 124.137 122.820 -0.012 0.000 2.067 259 A HA 0.028 4.350 4.320 0.004 0.000 0.219 259 A C 2.219 179.798 177.584 -0.008 0.000 1.158 259 A CA 1.402 53.432 52.037 -0.012 0.000 0.661 259 A CB -0.207 18.780 19.000 -0.021 0.000 0.801 259 A HN 0.256 nan 8.150 nan 0.000 0.452 260 A N -2.380 120.438 122.820 -0.004 0.000 2.348 260 A HA 0.336 4.659 4.320 0.004 0.000 0.224 260 A C 0.874 178.463 177.584 0.009 0.000 1.227 260 A CA 0.980 53.016 52.037 -0.002 0.000 0.885 260 A CB 0.060 19.058 19.000 -0.004 0.000 0.933 260 A HN 0.367 nan 8.150 nan 0.000 0.506 261 D N -1.325 119.085 120.400 0.016 0.000 2.876 261 D HA -0.133 4.509 4.640 0.004 0.000 0.196 261 D C 0.249 176.571 176.300 0.036 0.000 1.014 261 D CA 0.892 54.906 54.000 0.024 0.000 1.012 261 D CB -1.136 39.674 40.800 0.017 0.000 1.080 261 D HN 0.370 nan 8.370 nan 0.000 0.438 265 I N 7.026 127.323 120.570 -0.454 0.000 2.354 265 I HA 0.420 4.592 4.170 0.004 0.000 0.292 265 I C -1.433 174.344 176.117 -0.567 0.000 0.989 265 I CA -0.756 60.292 61.300 -0.420 0.000 1.188 265 I CB 1.662 39.563 38.000 -0.165 0.000 1.342 265 I HN 0.533 nan 8.210 nan 0.000 0.457 266 Y N 5.912 125.843 120.300 -0.615 0.000 2.317 266 Y HA 0.339 4.891 4.550 0.003 0.000 0.329 266 Y C -0.806 175.003 175.900 -0.151 0.000 1.101 266 Y CA -0.889 56.985 58.100 -0.377 0.000 1.228 266 Y CB 1.088 39.313 38.460 -0.391 0.000 1.123 266 Y HN 0.514 nan 8.280 nan 0.000 0.457 267 E N 4.488 124.405 120.200 -0.471 0.000 1.944 267 E HA 0.006 4.358 4.350 0.004 0.000 0.272 267 E C -0.407 175.780 176.600 -0.688 0.000 1.195 267 E CA -0.105 56.041 56.400 -0.423 0.000 0.926 267 E CB 0.731 30.290 29.700 -0.235 0.000 1.051 267 E HN 0.734 nan 8.360 nan 0.000 0.404 268 E N 3.068 122.850 120.200 -0.696 0.000 2.414 268 E HA -0.044 4.309 4.350 0.004 0.000 0.263 268 E C -0.225 176.250 176.600 -0.209 0.000 1.000 268 E CA 0.343 56.403 56.400 -0.566 0.000 0.914 268 E CB 0.546 30.165 29.700 -0.135 0.000 0.948 268 E HN 0.455 nan 8.360 nan 0.000 0.444 269 E N 0.973 121.138 120.200 -0.059 0.000 2.429 269 E HA 0.482 4.834 4.350 0.004 0.000 0.276 269 E C -1.016 175.657 176.600 0.123 0.000 0.953 269 E CA -1.239 55.169 56.400 0.013 0.000 0.787 269 E CB 0.450 30.134 29.700 -0.027 0.000 1.307 269 E HN 0.365 nan 8.360 nan 0.000 0.458 270 K N 1.514 121.971 120.400 0.096 0.000 2.502 270 K HA -0.150 4.172 4.320 0.004 0.000 0.268 270 K C -0.565 176.143 176.600 0.179 0.000 1.025 270 K CA 0.607 56.972 56.287 0.131 0.000 1.139 270 K CB -0.304 32.239 32.500 0.072 0.000 0.810 270 K HN 0.494 nan 8.250 nan 0.000 0.483 271 W N 4.320 125.647 121.300 0.044 0.000 2.272 271 W HA 0.254 4.916 4.660 0.004 0.000 0.318 271 W C -1.795 174.749 176.519 0.041 0.000 1.255 271 W CA -2.093 55.285 57.345 0.055 0.000 1.200 271 W CB 0.916 30.409 29.460 0.055 0.000 1.170 271 W HN 0.566 nan 8.180 nan 0.000 0.549 272 P HA -0.093 nan 4.420 nan 0.000 0.257 272 P C 0.627 177.918 177.300 -0.014 0.000 1.153 272 P CA 1.041 63.977 63.100 -0.274 0.000 0.762 272 P CB -0.061 31.356 31.700 -0.473 0.000 0.743 273 E N 4.143 124.350 120.200 0.011 0.000 1.963 273 E HA -0.221 4.131 4.350 0.004 0.000 0.215 273 E C 0.780 177.424 176.600 0.072 0.000 0.993 273 E CA 1.641 58.073 56.400 0.054 0.000 0.880 273 E CB -0.517 nan 29.700 nan 0.000 0.811 273 E HN 0.540 nan 8.360 nan 0.000 0.539 274 N N 0.239 118.966 118.700 0.045 0.000 2.804 274 N HA 0.303 5.045 4.740 0.004 0.000 0.251 274 N C -1.191 174.339 175.510 0.033 0.000 1.250 274 N CA -0.239 52.841 53.050 0.049 0.000 0.820 274 N CB 0.717 39.228 38.487 0.041 0.000 1.156 274 N HN 0.578 nan 8.380 nan 0.000 0.512 275 I N 0.908 121.499 120.570 0.035 0.000 2.638 275 I HA 0.155 4.327 4.170 0.004 0.000 0.286 275 I C 0.904 177.038 176.117 0.028 0.000 1.088 275 I CA -0.088 61.223 61.300 0.018 0.000 1.397 275 I CB 0.858 38.859 38.000 0.001 0.000 1.414 275 I HN 0.288 nan 8.210 nan 0.000 0.566 276 S N 6.174 121.885 115.700 0.018 0.000 2.558 276 S HA 0.012 4.484 4.470 0.004 0.000 0.287 276 S C 1.267 175.882 174.600 0.026 0.000 1.321 276 S CA -0.097 58.114 58.200 0.019 0.000 1.048 276 S CB 0.406 63.612 63.200 0.011 0.000 0.844 276 S HN 0.616 nan 8.310 nan 0.000 0.512 277 L N 3.548 124.786 121.223 0.026 0.000 2.046 277 L HA -0.022 4.320 4.340 0.004 0.000 0.208 277 L C 2.495 179.379 176.870 0.023 0.000 1.077 277 L CA 1.222 56.079 54.840 0.028 0.000 0.747 277 L CB -1.144 40.930 42.059 0.024 0.000 0.896 277 L HN 0.675 nan 8.230 nan 0.000 0.432 278 L N 0.908 122.141 121.223 0.016 0.000 2.027 278 L HA -0.102 4.240 4.340 0.004 0.000 0.206 278 L C 2.229 179.105 176.870 0.010 0.000 1.074 278 L CA 1.806 56.653 54.840 0.012 0.000 0.745 278 L CB -0.991 41.073 42.059 0.008 0.000 0.898 278 L HN 0.157 nan 8.230 nan 0.000 0.433 279 N N 0.123 118.828 118.700 0.008 0.000 2.166 279 N HA -0.212 4.530 4.740 0.004 0.000 0.186 279 N C 1.837 177.351 175.510 0.006 0.000 1.019 279 N CA 1.486 54.538 53.050 0.003 0.000 0.856 279 N CB -0.219 38.267 38.487 -0.001 0.000 0.993 279 N HN 0.598 nan 8.380 nan 0.000 0.426 280 E N 0.287 120.498 120.200 0.017 0.000 2.077 280 E HA -0.175 4.177 4.350 0.004 0.000 0.193 280 E C 1.577 178.194 176.600 0.028 0.000 0.989 280 E CA 0.806 57.224 56.400 0.029 0.000 0.800 280 E CB -0.019 29.715 29.700 0.057 0.000 0.746 280 E HN 0.223 nan 8.360 nan 0.000 0.452 281 N N 0.807 119.521 118.700 0.023 0.000 2.025 281 N HA -0.187 4.555 4.740 0.004 0.000 0.194 281 N C 1.832 177.348 175.510 0.011 0.000 1.044 281 N CA 1.659 54.720 53.050 0.018 0.000 0.851 281 N CB -0.287 38.209 38.487 0.014 0.000 1.036 281 N HN 0.180 nan 8.380 nan 0.000 0.422 282 I N 0.395 120.969 120.570 0.006 0.000 2.143 282 I HA -0.359 3.814 4.170 0.004 0.000 0.245 282 I C 2.080 178.196 176.117 -0.002 0.000 1.068 282 I CA 1.185 62.486 61.300 0.000 0.000 1.326 282 I CB -0.504 37.494 38.000 -0.004 0.000 1.028 282 I HN 0.236 nan 8.210 nan 0.000 0.412 283 L N -0.081 121.141 121.223 -0.002 0.000 2.017 283 L HA -0.147 4.196 4.340 0.004 0.000 0.208 283 L C 1.773 178.644 176.870 0.002 0.000 1.073 283 L CA 0.679 55.516 54.840 -0.006 0.000 0.745 283 L CB -0.625 41.425 42.059 -0.015 0.000 0.894 283 L HN 0.182 nan 8.230 nan 0.000 0.432 287 L N 3.169 124.396 121.223 0.007 0.000 2.051 287 L HA -0.165 4.177 4.340 0.004 0.000 0.214 287 L C 2.251 179.127 176.870 0.010 0.000 1.076 287 L CA 2.947 57.794 54.840 0.011 0.000 0.758 287 L CB -0.776 41.287 42.059 0.006 0.000 0.890 287 L HN 0.543 nan 8.230 nan 0.000 0.433 288 K N -0.483 119.919 120.400 0.003 0.000 1.978 288 K HA -0.284 4.038 4.320 0.004 0.000 0.214 288 K C 2.140 178.745 176.600 0.008 0.000 1.049 288 K CA 1.968 58.255 56.287 -0.001 0.000 0.939 288 K CB -0.390 32.108 32.500 -0.003 0.000 0.721 288 K HN 0.316 nan 8.250 nan 0.000 0.441 289 E N 0.370 120.578 120.200 0.015 0.000 2.110 289 E HA -0.133 4.219 4.350 0.004 0.000 0.193 289 E C 1.579 178.203 176.600 0.040 0.000 0.988 289 E CA 1.489 57.904 56.400 0.025 0.000 0.804 289 E CB -0.395 29.320 29.700 0.026 0.000 0.745 289 E HN 0.441 nan 8.360 nan 0.000 0.458 290 A N 0.240 123.084 122.820 0.040 0.000 1.842 290 A HA -0.213 4.109 4.320 0.004 0.000 0.217 290 A C 2.518 180.137 177.584 0.059 0.000 1.206 290 A CA 2.206 54.276 52.037 0.055 0.000 0.630 290 A CB -1.209 17.819 19.000 0.047 0.000 0.839 290 A HN 0.182 nan 8.150 nan 0.000 0.447 291 V N 0.151 120.092 119.914 0.045 0.000 2.370 291 V HA -0.305 3.817 4.120 0.004 0.000 0.252 291 V C 2.721 178.831 176.094 0.026 0.000 1.068 291 V CA 2.614 64.938 62.300 0.039 0.000 1.061 291 V CB -1.603 30.230 31.823 0.017 0.000 0.656 291 V HN 0.680 nan 8.190 nan 0.000 0.455 292 T N 0.176 114.740 114.554 0.016 0.000 2.652 292 T HA -0.205 4.148 4.350 0.004 0.000 0.267 292 T C 1.817 176.520 174.700 0.005 0.000 1.039 292 T CA 1.744 63.845 62.100 0.002 0.000 1.153 292 T CB -0.458 68.411 68.868 0.001 0.000 0.863 292 T HN 0.497 nan 8.240 nan 0.000 0.428 293 N N 0.905 119.638 118.700 0.054 0.000 2.205 293 N HA -0.079 4.664 4.740 0.004 0.000 0.186 293 N C 1.959 177.534 175.510 0.109 0.000 1.015 293 N CA 0.777 53.900 53.050 0.122 0.000 0.862 293 N CB -0.415 38.192 38.487 0.200 0.000 0.986 293 N HN 0.225 nan 8.380 nan 0.000 0.429 294 V N 1.297 121.260 119.914 0.082 0.000 2.237 294 V HA -0.173 3.950 4.120 0.004 0.000 0.245 294 V C 2.524 178.637 176.094 0.031 0.000 1.046 294 V CA 1.635 63.980 62.300 0.075 0.000 1.007 294 V CB -0.757 31.112 31.823 0.077 0.000 0.638 294 V HN 0.222 nan 8.190 nan 0.000 0.445 295 V N -0.050 119.866 119.914 0.004 0.000 2.720 295 V HA -0.220 3.902 4.120 0.004 0.000 0.256 295 V C 2.286 178.337 176.094 -0.072 0.000 1.082 295 V CA 2.648 64.934 62.300 -0.022 0.000 1.101 295 V CB -0.436 31.374 31.823 -0.022 0.000 0.693 295 V HN 0.570 nan 8.190 nan 0.000 0.479 296 K N -0.097 120.219 120.400 -0.140 0.000 2.063 296 K HA 0.016 4.338 4.320 0.004 0.000 0.204 296 K C 2.107 178.490 176.600 -0.362 0.000 1.039 296 K CA 2.008 58.101 56.287 -0.323 0.000 0.957 296 K CB -0.431 31.747 32.500 -0.538 0.000 0.764 296 K HN 0.672 nan 8.250 nan 0.000 0.447 297 H N -0.584 118.480 119.070 -0.009 0.000 2.604 297 H HA 0.179 4.737 4.556 0.003 0.000 0.273 297 H C 1.962 177.280 175.328 -0.017 0.000 0.971 297 H CA 0.988 57.018 56.048 -0.030 0.000 1.249 297 H CB 0.286 30.008 29.762 -0.066 0.000 1.449 297 H HN 0.343 nan 8.280 nan 0.000 0.512 298 S N 1.049 116.815 115.700 0.110 0.000 2.368 298 S HA -0.211 4.262 4.470 0.004 0.000 0.225 298 S C 1.177 175.818 174.600 0.067 0.000 1.030 298 S CA 1.049 59.308 58.200 0.099 0.000 0.999 298 S CB -0.192 63.067 63.200 0.099 0.000 0.844 298 S HN 0.466 nan 8.310 nan 0.000 0.459 299 Q N -0.252 119.576 119.800 0.046 0.000 2.452 299 Q HA -0.192 4.150 4.340 0.004 0.000 0.248 299 Q C 0.315 176.338 176.000 0.038 0.000 0.874 299 Q CA 0.374 56.197 55.803 0.034 0.000 1.208 299 Q CB -2.470 26.286 28.738 0.030 0.000 1.569 299 Q HN 0.868 nan 8.270 nan 0.000 0.579 300 A N 0.781 123.630 122.820 0.048 0.000 2.498 300 A HA 0.210 4.532 4.320 0.004 0.000 0.239 300 A C 0.975 178.585 177.584 0.043 0.000 1.068 300 A CA 0.816 52.883 52.037 0.050 0.000 0.766 300 A CB 0.606 19.643 19.000 0.062 0.000 1.003 300 A HN 0.272 nan 8.150 nan 0.000 0.497 301 K N 0.625 121.050 120.400 0.041 0.000 2.098 301 K HA 0.069 4.392 4.320 0.004 0.000 0.203 301 K C 0.419 177.046 176.600 0.046 0.000 1.051 301 K CA 1.744 58.054 56.287 0.038 0.000 0.957 301 K CB 0.140 32.659 32.500 0.031 0.000 0.738 301 K HN 0.651 nan 8.250 nan 0.000 0.447 302 T N -0.844 113.739 114.554 0.048 0.000 2.906 302 T HA 0.448 4.800 4.350 0.004 0.000 0.295 302 T C -1.844 172.895 174.700 0.064 0.000 1.061 302 T CA -0.627 61.505 62.100 0.053 0.000 1.000 302 T CB 1.531 70.421 68.868 0.036 0.000 1.103 302 T HN 0.225 nan 8.240 nan 0.000 0.486 303 C N 4.145 123.494 119.300 0.082 0.000 2.432 303 C HA 0.629 5.091 4.460 0.004 0.000 0.334 303 C C -0.519 174.524 174.990 0.088 0.000 1.155 303 C CA -0.738 58.340 59.018 0.101 0.000 1.335 303 C CB 0.075 27.898 27.740 0.139 0.000 1.964 303 C HN 0.891 nan 8.230 nan 0.000 0.444 304 R N 4.021 124.556 120.500 0.058 0.000 2.368 304 R HA 0.720 5.062 4.340 0.004 0.000 0.302 304 R C -1.131 175.216 176.300 0.079 0.000 1.002 304 R CA -0.382 55.734 56.100 0.027 0.000 0.929 304 R CB 1.889 32.199 30.300 0.017 0.000 1.073 304 R HN 0.622 nan 8.270 nan 0.000 0.464 305 V N 3.001 122.973 119.914 0.097 0.000 2.483 305 V HA 0.226 4.348 4.120 0.004 0.000 0.297 305 V C -0.873 175.380 176.094 0.265 0.000 1.027 305 V CA -0.792 61.611 62.300 0.171 0.000 0.855 305 V CB 2.033 33.999 31.823 0.238 0.000 0.995 305 V HN 0.743 nan 8.190 nan 0.000 0.424 306 D N 3.961 124.474 120.400 0.187 0.000 2.391 306 D HA 0.684 5.326 4.640 0.004 0.000 0.245 306 D C -0.862 175.526 176.300 0.146 0.000 1.069 306 D CA -0.197 53.920 54.000 0.196 0.000 0.831 306 D CB 2.102 42.952 40.800 0.085 0.000 1.204 306 D HN 0.427 nan 8.370 nan 0.000 0.503 307 I N 3.375 124.062 120.570 0.195 0.000 2.382 307 I HA 0.270 4.442 4.170 0.004 0.000 0.286 307 I C -0.628 175.461 176.117 -0.046 0.000 1.002 307 I CA -0.534 60.765 61.300 -0.001 0.000 1.135 307 I CB 1.186 39.100 38.000 -0.144 0.000 1.288 307 I HN 0.272 nan 8.210 nan 0.000 0.448 308 Q N 5.130 124.882 119.800 -0.080 0.000 2.359 308 Q HA 0.563 4.905 4.340 0.004 0.000 0.274 308 Q C -1.202 174.738 176.000 -0.101 0.000 1.074 308 Q CA -1.171 54.583 55.803 -0.081 0.000 0.810 308 Q CB 2.558 31.273 28.738 -0.039 0.000 1.342 308 Q HN 0.449 nan 8.270 nan 0.000 0.427 309 Q N 2.902 122.641 119.800 -0.101 0.000 2.274 309 Q HA 0.557 4.900 4.340 0.004 0.000 0.256 309 Q C -1.661 174.311 176.000 -0.046 0.000 0.927 309 Q CA -0.335 55.419 55.803 -0.082 0.000 0.939 309 Q CB 1.037 29.723 28.738 -0.087 0.000 1.201 309 Q HN 0.636 nan 8.270 nan 0.000 0.426 310 L N 1.187 122.389 121.223 -0.036 0.000 2.465 310 L HA 0.904 5.246 4.340 0.004 0.000 0.257 310 L C 0.434 177.293 176.870 -0.017 0.000 0.988 310 L CA -0.144 54.683 54.840 -0.022 0.000 0.827 310 L CB -0.286 41.761 42.059 -0.019 0.000 1.397 310 L HN 0.873 nan 8.230 nan 0.000 0.410 311 W N -0.342 120.951 121.300 -0.012 0.000 1.689 311 W HA -0.127 4.536 4.660 0.004 0.000 0.268 311 W C 1.259 177.772 176.519 -0.010 0.000 1.002 311 W CA 2.421 59.761 57.345 -0.008 0.000 0.969 311 W CB -1.910 27.546 29.460 -0.006 0.000 0.877 311 W HN 1.496 nan 8.180 nan 0.000 0.561 312 K N 2.297 122.692 120.400 -0.008 0.000 2.699 312 K HA 0.553 4.876 4.320 0.004 0.000 0.210 312 K C -0.089 176.504 176.600 -0.013 0.000 1.076 312 K CA 1.306 57.588 56.287 -0.009 0.000 1.109 312 K CB -0.134 32.363 32.500 -0.005 0.000 0.862 312 K HN 1.467 nan 8.250 nan 0.000 0.470 313 E N -1.315 118.874 120.200 -0.018 0.000 2.308 313 E HA 0.548 4.900 4.350 0.004 0.000 0.275 313 E C -1.370 175.208 176.600 -0.036 0.000 0.890 313 E CA -0.922 55.464 56.400 -0.022 0.000 0.754 313 E CB 2.059 31.751 29.700 -0.014 0.000 1.207 313 E HN -0.108 nan 8.360 nan 0.000 0.426 314 V N 2.588 122.473 119.914 -0.048 0.000 2.407 314 V HA 0.340 4.462 4.120 0.004 0.000 0.278 314 V C -0.300 175.760 176.094 -0.057 0.000 1.037 314 V CA -0.654 61.602 62.300 -0.074 0.000 0.900 314 V CB 1.325 33.083 31.823 -0.108 0.000 0.983 314 V HN 0.585 nan 8.190 nan 0.000 0.459 315 V N 6.410 126.291 119.914 -0.054 0.000 2.448 315 V HA 0.538 4.661 4.120 0.004 0.000 0.295 315 V C -0.202 175.871 176.094 -0.035 0.000 1.025 315 V CA -0.466 61.816 62.300 -0.031 0.000 0.859 315 V CB 1.825 33.643 31.823 -0.007 0.000 0.988 315 V HN 0.657 nan 8.190 nan 0.000 0.431 316 I N 3.164 123.721 120.570 -0.023 0.000 2.404 316 I HA 0.487 4.659 4.170 0.004 0.000 0.293 316 I C 0.013 176.140 176.117 0.017 0.000 0.992 316 I CA -0.167 61.129 61.300 -0.008 0.000 1.149 316 I CB 2.321 40.310 38.000 -0.018 0.000 1.315 316 I HN 0.537 nan 8.210 nan 0.000 0.446 317 T N 5.447 120.022 114.554 0.035 0.000 2.823 317 T HA 0.547 4.899 4.350 0.004 0.000 0.279 317 T C -0.509 174.225 174.700 0.057 0.000 0.998 317 T CA -0.437 61.689 62.100 0.043 0.000 0.994 317 T CB 1.885 70.777 68.868 0.040 0.000 0.960 317 T HN 0.219 nan 8.240 nan 0.000 0.448 318 V N 3.588 123.535 119.914 0.056 0.000 2.409 318 V HA 0.572 4.695 4.120 0.004 0.000 0.290 318 V C -0.166 175.965 176.094 0.062 0.000 1.017 318 V CA -0.926 61.416 62.300 0.070 0.000 0.841 318 V CB 1.454 33.320 31.823 0.073 0.000 1.003 318 V HN 1.037 nan 8.190 nan 0.000 0.426 319 S N 2.615 118.352 115.700 0.061 0.000 2.568 319 S HA 0.924 5.396 4.470 0.004 0.000 0.302 319 S C -1.033 173.605 174.600 0.064 0.000 1.082 319 S CA -0.875 57.358 58.200 0.054 0.000 1.009 319 S CB 2.313 65.535 63.200 0.037 0.000 1.069 319 S HN 0.949 nan 8.310 nan 0.000 0.500 320 D N -1.685 118.754 120.400 0.066 0.000 2.857 320 D HA 0.411 5.053 4.640 0.004 0.000 0.227 320 D C -0.650 175.689 176.300 0.065 0.000 1.192 320 D CA -0.770 53.272 54.000 0.071 0.000 0.857 320 D CB 1.060 41.911 40.800 0.086 0.000 1.645 320 D HN 0.344 nan 8.370 nan 0.000 0.482 321 D N 1.018 121.451 120.400 0.056 0.000 2.352 321 D HA 0.163 4.805 4.640 0.004 0.000 0.232 321 D C 0.872 177.204 176.300 0.055 0.000 1.055 321 D CA -0.285 53.744 54.000 0.048 0.000 0.891 321 D CB -0.140 40.683 40.800 0.038 0.000 0.897 321 D HN 0.453 nan 8.370 nan 0.000 0.529 322 G N 0.152 108.993 108.800 0.067 0.000 2.325 322 G HA2 0.342 4.304 3.960 0.004 0.000 0.298 322 G HA3 0.342 4.304 3.960 0.004 0.000 0.298 322 G C 0.030 174.988 174.900 0.095 0.000 1.134 322 G CA -0.550 44.592 45.100 0.071 0.000 0.876 322 G HN 0.102 nan 8.290 nan 0.000 0.452 323 T N 1.723 116.328 114.554 0.085 0.000 2.647 323 T HA -0.184 4.168 4.350 0.004 0.000 0.238 323 T C 0.065 174.854 174.700 0.148 0.000 1.019 323 T CA 0.156 62.318 62.100 0.104 0.000 1.151 323 T CB -0.370 68.537 68.868 0.066 0.000 1.026 323 T HN 0.324 nan 8.240 nan 0.000 0.463 324 F N 5.495 125.457 119.950 0.019 0.000 2.427 324 F HA 0.411 4.939 4.527 0.001 0.000 0.352 324 F C 1.145 176.945 175.800 0.002 0.000 1.100 324 F CA -0.752 57.256 58.000 0.012 0.000 1.191 324 F CB 0.953 39.956 39.000 0.006 0.000 1.128 324 F HN 0.529 nan 8.300 nan 0.000 0.533 325 K N 4.015 123.982 120.400 -0.722 0.000 2.400 325 K HA 0.194 4.516 4.320 0.004 0.000 0.194 325 K C 1.062 177.313 176.600 -0.583 0.000 1.033 325 K CA 0.529 56.509 56.287 -0.512 0.000 1.021 325 K CB -0.023 32.269 32.500 -0.347 0.000 0.808 325 K HN 0.833 nan 8.250 nan 0.000 0.505 326 G N 0.769 108.930 108.800 -1.066 0.000 2.829 326 G HA2 0.368 4.331 3.960 0.004 0.000 0.173 326 G HA3 0.368 4.331 3.960 0.004 0.000 0.173 326 G C -0.084 174.807 174.900 -0.014 0.000 1.476 326 G CA 0.425 45.246 45.100 -0.465 0.000 1.072 326 G HN 0.320 nan 8.290 nan 0.000 0.577 336 G N 0.898 109.718 108.800 0.034 0.000 2.556 336 G HA2 -0.171 3.791 3.960 0.004 0.000 0.220 336 G HA3 -0.171 3.791 3.960 0.004 0.000 0.220 336 G C 1.891 176.812 174.900 0.034 0.000 1.156 336 G CA 1.842 46.964 45.100 0.037 0.000 0.766 336 G HN 0.621 nan 8.290 nan 0.000 0.583 337 L N -0.245 121.002 121.223 0.041 0.000 1.988 337 L HA -0.017 4.326 4.340 0.004 0.000 0.207 337 L C 2.831 179.714 176.870 0.021 0.000 1.071 337 L CA 0.420 55.283 54.840 0.039 0.000 0.744 337 L CB -0.426 41.667 42.059 0.056 0.000 0.893 337 L HN 0.101 nan 8.230 nan 0.000 0.433 338 L N -0.043 121.192 121.223 0.019 0.000 2.187 338 L HA -0.082 4.261 4.340 0.004 0.000 0.213 338 L C 1.622 178.495 176.870 0.005 0.000 1.100 338 L CA 1.167 56.013 54.840 0.010 0.000 0.765 338 L CB -2.054 40.011 42.059 0.011 0.000 0.904 338 L HN 0.256 nan 8.230 nan 0.000 0.437 342 E N 0.940 121.130 120.200 -0.016 0.000 2.046 342 E HA -0.097 4.255 4.350 0.004 0.000 0.190 342 E C 1.728 178.320 176.600 -0.013 0.000 0.982 342 E CA 0.966 57.358 56.400 -0.013 0.000 0.800 342 E CB 0.062 29.758 29.700 -0.007 0.000 0.756 342 E HN 0.193 nan 8.360 nan 0.000 0.449 343 R N 0.689 121.183 120.500 -0.011 0.000 2.112 343 R HA -0.173 4.169 4.340 0.004 0.000 0.242 343 R C 2.492 178.783 176.300 -0.015 0.000 1.137 343 R CA 1.369 57.463 56.100 -0.010 0.000 0.944 343 R CB -0.481 29.814 30.300 -0.007 0.000 0.857 343 R HN 0.166 nan 8.270 nan 0.000 0.435 344 L N 0.187 121.397 121.223 -0.022 0.000 2.201 344 L HA -0.164 4.178 4.340 0.004 0.000 0.212 344 L C 2.078 178.929 176.870 -0.032 0.000 1.105 344 L CA 1.239 56.060 54.840 -0.030 0.000 0.775 344 L CB -0.170 41.862 42.059 -0.045 0.000 0.913 344 L HN 0.291 nan 8.230 nan 0.000 0.440 345 E N -1.011 119.171 120.200 -0.029 0.000 2.140 345 E HA -0.131 4.221 4.350 0.004 0.000 0.191 345 E C 2.360 178.950 176.600 -0.017 0.000 0.973 345 E CA 1.062 57.447 56.400 -0.026 0.000 0.829 345 E CB -0.138 29.547 29.700 -0.027 0.000 0.781 345 E HN 0.488 nan 8.360 nan 0.000 0.466 346 F N 1.342 121.284 119.950 -0.014 0.000 2.250 346 F HA 0.007 4.536 4.527 0.004 0.000 0.301 346 F C 2.421 178.215 175.800 -0.010 0.000 1.077 346 F CA 1.327 59.322 58.000 -0.010 0.000 1.348 346 F CB -1.193 37.803 39.000 -0.007 0.000 1.040 346 F HN 0.225 nan 8.300 nan 0.000 0.509 347 A N -1.104 121.708 122.820 -0.013 0.000 2.015 347 A HA 0.086 4.408 4.320 0.004 0.000 0.219 347 A C 1.243 178.819 177.584 -0.012 0.000 1.163 347 A CA 1.341 53.371 52.037 -0.012 0.000 0.646 347 A CB -0.939 18.052 19.000 -0.015 0.000 0.806 347 A HN 0.856 nan 8.150 nan 0.000 0.448 348 N N -3.340 115.351 118.700 -0.014 0.000 3.016 348 N HA -0.135 4.607 4.740 0.004 0.000 0.223 348 N C 0.466 175.966 175.510 -0.017 0.000 0.922 348 N CA 0.267 53.309 53.050 -0.013 0.000 0.998 348 N CB -1.353 37.129 38.487 -0.009 0.000 1.064 348 N HN 0.675 nan 8.380 nan 0.000 0.566 349 G N -0.563 108.222 108.800 -0.025 0.000 2.671 349 G HA2 0.776 4.738 3.960 0.004 0.000 0.275 349 G HA3 0.776 4.738 3.960 0.004 0.000 0.275 349 G C -0.276 174.590 174.900 -0.057 0.000 1.368 349 G CA 0.391 45.470 45.100 -0.034 0.000 1.044 349 G HN 0.403 nan 8.290 nan 0.000 0.543 350 S N -2.060 113.584 115.700 -0.093 0.000 2.651 350 S HA 0.731 5.203 4.470 0.004 0.000 0.279 350 S C -1.453 172.980 174.600 -0.278 0.000 1.148 350 S CA -0.728 57.366 58.200 -0.178 0.000 0.837 350 S CB 1.879 64.961 63.200 -0.198 0.000 1.138 350 S HN 1.056 nan 8.310 nan 0.000 0.478 351 L N 1.138 122.133 121.223 -0.380 0.000 2.436 351 L HA 0.720 5.062 4.340 0.004 0.000 0.268 351 L C -1.694 174.877 176.870 -0.499 0.000 0.974 351 L CA -0.186 54.438 54.840 -0.360 0.000 0.826 351 L CB 1.789 43.754 42.059 -0.157 0.000 1.291 351 L HN 1.004 nan 8.230 nan 0.000 0.406 352 H N 4.214 123.271 119.070 -0.022 0.000 2.622 352 H HA 0.756 5.314 4.556 0.004 0.000 0.363 352 H C -1.133 174.167 175.328 -0.046 0.000 1.151 352 H CA -0.674 55.354 56.048 -0.034 0.000 1.184 352 H CB 1.842 31.584 29.762 -0.034 0.000 1.643 352 H HN 0.447 nan 8.280 nan 0.000 0.531 353 I N 1.408 122.005 120.570 0.046 0.000 2.465 353 I HA 0.267 4.439 4.170 0.004 0.000 0.291 353 I C -0.872 175.184 176.117 -0.101 0.000 1.014 353 I CA -0.459 60.806 61.300 -0.059 0.000 1.093 353 I CB 1.799 39.721 38.000 -0.130 0.000 1.267 353 I HN 0.560 nan 8.210 nan 0.000 0.431 354 D N 3.523 123.848 120.400 -0.126 0.000 2.696 354 D HA 0.327 4.970 4.640 0.004 0.000 0.251 354 D C -0.210 175.990 176.300 -0.166 0.000 1.188 354 D CA -0.409 53.514 54.000 -0.127 0.000 0.876 354 D CB 1.866 42.626 40.800 -0.067 0.000 1.334 354 D HN 0.625 nan 8.370 nan 0.000 0.540 355 T N 0.548 114.978 114.554 -0.207 0.000 3.313 355 T HA 0.347 4.700 4.350 0.004 0.000 0.263 355 T C 0.605 175.269 174.700 -0.060 0.000 0.983 355 T CA -0.375 61.605 62.100 -0.200 0.000 0.963 355 T CB 0.131 68.720 68.868 -0.465 0.000 1.141 355 T HN 0.322 nan 8.240 nan 0.000 0.526 356 E N 1.170 121.346 120.200 -0.040 0.000 2.162 356 E HA 0.146 4.498 4.350 0.004 0.000 0.193 356 E C 1.335 177.939 176.600 0.007 0.000 0.953 356 E CA 0.165 56.557 56.400 -0.013 0.000 0.849 356 E CB 0.272 29.959 29.700 -0.021 0.000 0.810 356 E HN 0.409 nan 8.360 nan 0.000 0.470 357 N N -0.318 118.387 118.700 0.007 0.000 2.187 357 N HA 0.162 4.904 4.740 0.004 0.000 0.212 357 N C 0.412 175.943 175.510 0.035 0.000 1.152 357 N CA 0.658 53.720 53.050 0.019 0.000 0.872 357 N CB 2.268 40.762 38.487 0.012 0.000 1.025 357 N HN 0.164 nan 8.380 nan 0.000 0.514 358 G N 0.055 108.882 108.800 0.045 0.000 2.251 358 G HA2 -0.051 3.912 3.960 0.004 0.000 0.058 358 G HA3 -0.051 3.912 3.960 0.004 0.000 0.058 358 G C -1.372 173.583 174.900 0.091 0.000 0.922 358 G CA -0.338 44.811 45.100 0.082 0.000 1.133 358 G HN 0.055 nan 8.290 nan 0.000 0.410 359 T N 1.296 115.905 114.554 0.092 0.000 2.985 359 T HA 0.550 4.903 4.350 0.004 0.000 0.315 359 T C -0.782 173.943 174.700 0.041 0.000 1.001 359 T CA -0.418 61.716 62.100 0.056 0.000 1.016 359 T CB 1.529 70.508 68.868 0.185 0.000 0.993 359 T HN 0.531 nan 8.240 nan 0.000 0.454 360 K N 4.803 125.203 120.400 0.001 0.000 2.281 360 K HA 0.497 4.819 4.320 0.004 0.000 0.272 360 K C -0.714 175.893 176.600 0.012 0.000 1.048 360 K CA -0.613 55.682 56.287 0.014 0.000 0.898 360 K CB 0.587 33.089 32.500 0.003 0.000 1.128 360 K HN 0.515 nan 8.250 nan 0.000 0.460 361 L N 3.773 125.014 121.223 0.031 0.000 2.289 361 L HA 0.366 4.708 4.340 0.004 0.000 0.285 361 L C 0.030 176.924 176.870 0.040 0.000 1.049 361 L CA -0.291 54.568 54.840 0.032 0.000 0.804 361 L CB 1.807 43.888 42.059 0.036 0.000 1.195 361 L HN 0.752 nan 8.230 nan 0.000 0.428 365 I N 2.437 122.991 120.570 -0.027 0.000 2.692 365 I HA 0.600 4.772 4.170 0.004 0.000 0.293 365 I C -2.597 173.507 176.117 -0.021 0.000 1.200 365 I CA -2.369 58.915 61.300 -0.025 0.000 1.036 365 I CB 3.084 41.068 38.000 -0.026 0.000 1.258 365 I HN 0.564 nan 8.210 nan 0.000 0.421 366 P HA 0.208 nan 4.420 nan 0.000 0.274 366 P C -1.398 175.895 177.300 -0.013 0.000 1.256 366 P CA -0.243 62.849 63.100 -0.013 0.000 0.795 366 P CB 0.709 32.404 31.700 -0.009 0.000 1.038 367 N N 0.000 118.694 118.700 -0.010 0.000 1.763 367 N HA 0.000 4.742 4.740 0.004 0.000 0.220 367 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 367 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 367 N HN 0.000 nan 8.380 nan 0.000 0.667