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 2rew_1_A DATA FIRST_RESID 199 DATA SEQUENCE ETADLKSLAK RIYEAYLKNF NMNKVKARVI LSGXXXXXPP FVIHDMETLC DATA SEQUENCE MAEKTLXXXX XXXXXQNKEA EVRIFHCCQC TSVETVTELT EFAKAIPGFA DATA SEQUENCE NLDLNDQVTL LKYGVYEAIF AMLSSVMNKD GMLVAYGNGF ITREFLKSLR DATA SEQUENCE KPFCDIMEPK FDFAMKFNAL ELDDSDISLF VAAIICCGDR PGLLNVGHIE DATA SEQUENCE KMQEGIVHVL RLHLQSNHPD DIFLFPKLLQ KMADLRQLVT EHAQLVQIIK DATA SEQUENCE KTESDAALHP LLQEIYRDM 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 199 E HA 0.000 nan 4.350 nan 0.000 0.291 199 E C 0.000 176.631 176.600 0.052 0.000 1.382 199 E CA 0.000 56.431 56.400 0.052 0.000 0.976 199 E CB 0.000 29.720 29.700 0.034 0.000 0.812 200 T N -4.921 109.660 114.554 0.044 0.000 3.994 200 T HA 0.282 4.632 4.350 -0.000 0.000 0.343 200 T C 2.250 176.966 174.700 0.026 0.000 0.860 200 T CA 1.057 63.176 62.100 0.032 0.000 1.249 200 T CB -1.299 67.584 68.868 0.025 0.000 0.957 200 T HN 1.292 nan 8.240 nan 0.000 0.533 201 A N 1.634 124.469 122.820 0.025 0.000 1.929 201 A HA 0.126 4.446 4.320 -0.000 0.000 0.216 201 A C 1.785 179.386 177.584 0.028 0.000 1.176 201 A CA 2.088 54.140 52.037 0.024 0.000 0.628 201 A CB -0.826 18.187 19.000 0.021 0.000 0.816 201 A HN 0.513 nan 8.150 nan 0.000 0.444 202 D N -0.314 120.105 120.400 0.032 0.000 2.224 202 D HA -0.015 4.625 4.640 -0.000 0.000 0.205 202 D C 1.844 178.168 176.300 0.039 0.000 0.965 202 D CA 0.490 54.512 54.000 0.036 0.000 0.852 202 D CB -0.033 40.790 40.800 0.038 0.000 0.947 202 D HN 0.373 nan 8.370 nan 0.000 0.494 203 L N 0.358 121.605 121.223 0.040 0.000 2.044 203 L HA -0.098 4.241 4.340 -0.000 0.000 0.205 203 L C 2.363 179.247 176.870 0.023 0.000 1.075 203 L CA 0.961 55.821 54.840 0.033 0.000 0.747 203 L CB -0.388 41.685 42.059 0.024 0.000 0.903 203 L HN 0.022 nan 8.230 nan 0.000 0.435 204 K N -0.055 120.359 120.400 0.023 0.000 2.044 204 K HA -0.256 4.064 4.320 -0.000 0.000 0.210 204 K C 2.363 178.984 176.600 0.035 0.000 1.049 204 K CA 2.021 58.324 56.287 0.028 0.000 0.927 204 K CB -0.103 32.413 32.500 0.028 0.000 0.713 204 K HN 0.102 nan 8.250 nan 0.000 0.443 205 S N 0.507 116.228 115.700 0.034 0.000 2.368 205 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 205 S C 1.943 176.565 174.600 0.037 0.000 1.030 205 S CA 1.254 59.475 58.200 0.036 0.000 0.999 205 S CB -0.339 62.880 63.200 0.032 0.000 0.844 205 S HN 0.396 nan 8.310 nan 0.000 0.459 206 L N 1.835 123.079 121.223 0.035 0.000 2.017 206 L HA 0.114 4.454 4.340 -0.000 0.000 0.208 206 L C 2.506 179.399 176.870 0.037 0.000 1.073 206 L CA 2.264 57.124 54.840 0.034 0.000 0.745 206 L CB -1.236 40.845 42.059 0.037 0.000 0.894 206 L HN 0.324 nan 8.230 nan 0.000 0.432 207 A N -0.582 122.257 122.820 0.031 0.000 1.898 207 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 207 A C 2.449 180.079 177.584 0.076 0.000 1.181 207 A CA 1.842 53.892 52.037 0.022 0.000 0.620 207 A CB -0.658 18.326 19.000 -0.025 0.000 0.819 207 A HN 0.528 nan 8.150 nan 0.000 0.442 208 K N -0.468 119.981 120.400 0.083 0.000 2.009 208 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 208 K C 2.274 178.950 176.600 0.127 0.000 1.049 208 K CA 1.793 58.154 56.287 0.123 0.000 0.929 208 K CB -0.193 32.359 32.500 0.087 0.000 0.714 208 K HN 0.363 nan 8.250 nan 0.000 0.440 209 R N 0.324 120.872 120.500 0.081 0.000 2.096 209 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 209 R C 2.302 178.645 176.300 0.071 0.000 1.127 209 R CA 1.549 57.683 56.100 0.056 0.000 0.968 209 R CB -0.168 30.146 30.300 0.023 0.000 0.861 209 R HN 0.295 nan 8.270 nan 0.000 0.440 210 I N -1.065 119.565 120.570 0.100 0.000 2.193 210 I HA -0.277 3.892 4.170 -0.000 0.000 0.240 210 I C 2.004 178.345 176.117 0.373 0.000 1.084 210 I CA 0.978 62.374 61.300 0.159 0.000 1.365 210 I CB -0.321 37.764 38.000 0.142 0.000 1.064 210 I HN 0.161 nan 8.210 nan 0.000 0.410 211 Y N 2.092 122.484 120.300 0.152 0.000 2.165 211 Y HA -0.276 4.274 4.550 -0.001 0.000 0.286 211 Y C 2.418 178.463 175.900 0.241 0.000 1.155 211 Y CA 1.621 59.818 58.100 0.162 0.000 1.164 211 Y CB -0.432 38.064 38.460 0.060 0.000 0.978 211 Y HN 0.224 nan 8.280 nan 0.000 0.513 212 E N -0.600 119.671 120.200 0.118 0.000 2.106 212 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 212 E C 2.328 178.961 176.600 0.055 0.000 0.984 212 E CA 0.857 57.257 56.400 0.001 0.000 0.806 212 E CB -0.266 29.450 29.700 0.027 0.000 0.750 212 E HN 0.517 nan 8.360 nan 0.000 0.458 213 A N 0.635 123.547 122.820 0.153 0.000 1.969 213 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 213 A C 1.951 179.745 177.584 0.350 0.000 1.169 213 A CA 1.037 53.186 52.037 0.187 0.000 0.635 213 A CB -0.588 18.476 19.000 0.107 0.000 0.810 213 A HN 0.380 nan 8.150 nan 0.000 0.445 214 Y N 0.439 120.957 120.300 0.363 0.000 2.133 214 Y HA -0.133 4.417 4.550 -0.001 0.000 0.287 214 Y C 1.991 177.955 175.900 0.107 0.000 1.134 214 Y CA 1.856 60.126 58.100 0.283 0.000 1.133 214 Y CB -0.243 38.397 38.460 0.300 0.000 0.987 214 Y HN 0.205 nan 8.280 nan 0.000 0.502 215 L N 0.521 121.805 121.223 0.101 0.000 2.042 215 L HA -0.267 4.072 4.340 -0.000 0.000 0.210 215 L C 2.623 179.438 176.870 -0.092 0.000 1.076 215 L CA 2.042 56.846 54.840 -0.061 0.000 0.749 215 L CB -0.633 41.310 42.059 -0.194 0.000 0.893 215 L HN 0.208 nan 8.230 nan 0.000 0.432 216 K N 0.518 120.869 120.400 -0.083 0.000 2.057 216 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 216 K C 1.507 177.998 176.600 -0.182 0.000 1.049 216 K CA 2.072 58.296 56.287 -0.105 0.000 0.931 216 K CB 0.026 32.480 32.500 -0.077 0.000 0.714 216 K HN 0.344 nan 8.250 nan 0.000 0.440 217 N N -1.339 117.170 118.700 -0.318 0.000 2.322 217 N HA 0.101 4.841 4.740 -0.000 0.000 0.181 217 N C -0.721 174.367 175.510 -0.704 0.000 1.088 217 N CA -0.039 52.687 53.050 -0.539 0.000 0.885 217 N CB 0.483 38.571 38.487 -0.665 0.000 1.013 217 N HN -0.029 nan 8.380 nan 0.000 0.472 218 F N -0.081 119.705 119.950 -0.273 0.000 2.361 218 F HA 0.208 4.735 4.527 -0.000 0.000 0.364 218 F C 1.378 177.050 175.800 -0.215 0.000 1.117 218 F CA -0.885 56.929 58.000 -0.310 0.000 1.071 218 F CB 0.946 39.608 39.000 -0.564 0.000 1.188 218 F HN -0.100 nan 8.300 nan 0.000 0.464 219 N N 3.090 121.807 118.700 0.029 0.000 2.043 219 N HA -0.195 4.544 4.740 -0.000 0.000 0.193 219 N C 0.720 176.260 175.510 0.051 0.000 1.037 219 N CA 1.045 54.112 53.050 0.028 0.000 0.851 219 N CB -0.038 38.482 38.487 0.055 0.000 1.027 219 N HN 0.470 nan 8.380 nan 0.000 0.422 220 M N 1.594 121.236 119.600 0.070 0.000 2.264 220 M HA 0.385 4.864 4.480 -0.000 0.000 0.352 220 M C -0.431 175.876 176.300 0.011 0.000 1.173 220 M CA -0.789 54.546 55.300 0.057 0.000 1.075 220 M CB 0.818 33.458 32.600 0.067 0.000 1.621 220 M HN 0.611 nan 8.290 nan 0.000 0.457 221 N N 2.553 121.278 118.700 0.042 0.000 2.902 221 N HA 0.344 5.084 4.740 -0.000 0.000 0.268 221 N C -0.294 175.293 175.510 0.129 0.000 1.450 221 N CA -0.865 52.232 53.050 0.078 0.000 0.819 221 N CB 1.266 39.825 38.487 0.121 0.000 1.540 221 N HN 0.625 nan 8.380 nan 0.000 0.545 222 K N 0.017 120.527 120.400 0.185 0.000 2.057 222 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 222 K C 1.816 178.494 176.600 0.130 0.000 1.050 222 K CA 1.284 57.664 56.287 0.154 0.000 0.935 222 K CB -0.196 32.402 32.500 0.163 0.000 0.715 222 K HN 0.404 nan 8.250 nan 0.000 0.439 223 V N 1.255 121.254 119.914 0.141 0.000 2.295 223 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 223 V C 1.805 177.956 176.094 0.095 0.000 1.049 223 V CA 1.934 64.302 62.300 0.114 0.000 1.024 223 V CB -0.241 31.655 31.823 0.122 0.000 0.648 223 V HN 0.315 nan 8.190 nan 0.000 0.447 224 K N 0.136 120.594 120.400 0.095 0.000 2.063 224 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 224 K C 2.285 178.935 176.600 0.084 0.000 1.048 224 K CA 1.662 57.998 56.287 0.081 0.000 0.928 224 K CB -0.546 32.000 32.500 0.077 0.000 0.713 224 K HN 0.617 nan 8.250 nan 0.000 0.442 225 A N 1.172 124.048 122.820 0.093 0.000 1.898 225 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 225 A C 1.939 179.580 177.584 0.095 0.000 1.181 225 A CA 1.195 53.292 52.037 0.100 0.000 0.620 225 A CB -0.244 18.819 19.000 0.106 0.000 0.819 225 A HN 0.089 nan 8.150 nan 0.000 0.442 226 R N -0.308 120.245 120.500 0.088 0.000 2.115 226 R HA -0.041 4.298 4.340 -0.000 0.000 0.230 226 R C 2.079 178.414 176.300 0.058 0.000 1.111 226 R CA 1.230 57.374 56.100 0.074 0.000 0.976 226 R CB -1.318 29.024 30.300 0.070 0.000 0.870 226 R HN 0.430 nan 8.270 nan 0.000 0.445 227 V N 1.562 121.511 119.914 0.058 0.000 2.255 227 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 227 V C 2.396 178.514 176.094 0.041 0.000 1.051 227 V CA 1.776 64.104 62.300 0.046 0.000 1.018 227 V CB -0.405 31.447 31.823 0.048 0.000 0.641 227 V HN 0.163 nan 8.190 nan 0.000 0.445 228 I N -0.545 120.058 120.570 0.054 0.000 2.315 228 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 228 I C 1.968 178.106 176.117 0.035 0.000 1.117 228 I CA 1.470 62.803 61.300 0.053 0.000 1.404 228 I CB -0.219 37.829 38.000 0.081 0.000 1.071 228 I HN 0.231 nan 8.210 nan 0.000 0.419 229 L N -0.469 120.781 121.223 0.044 0.000 2.650 229 L HA -0.015 4.325 4.340 -0.000 0.000 0.235 229 L C 1.130 177.988 176.870 -0.019 0.000 1.149 229 L CA 0.228 55.073 54.840 0.009 0.000 0.887 229 L CB -0.312 41.785 42.059 0.063 0.000 1.021 229 L HN 0.170 nan 8.230 nan 0.000 0.441 230 S N -2.001 113.696 115.700 -0.004 0.000 3.972 230 S HA 0.658 5.128 4.470 -0.000 0.000 0.190 230 S C 0.333 174.929 174.600 -0.005 0.000 1.204 230 S CA 0.075 58.270 58.200 -0.009 0.000 1.285 230 S CB 0.237 63.440 63.200 0.006 0.000 1.849 230 S HN 0.360 nan 8.310 nan 0.000 0.762 238 P HA 0.145 nan 4.420 nan 0.000 0.265 238 P C -0.419 176.988 177.300 0.178 0.000 1.193 238 P CA -0.085 63.106 63.100 0.151 0.000 0.765 238 P CB 0.545 32.352 31.700 0.180 0.000 0.823 239 F N 3.834 123.837 119.950 0.089 0.000 2.571 239 F HA 0.044 4.574 4.527 0.004 0.000 0.384 239 F C 0.077 175.956 175.800 0.132 0.000 1.058 239 F CA -0.064 57.987 58.000 0.085 0.000 1.200 239 F CB 0.400 39.441 39.000 0.068 0.000 1.077 239 F HN 0.061 nan 8.300 nan 0.000 0.558 240 V N 8.636 128.285 119.914 -0.442 0.000 2.432 240 V HA 0.151 4.271 4.120 -0.000 0.000 0.271 240 V C 0.355 176.273 176.094 -0.294 0.000 1.046 240 V CA -0.474 61.709 62.300 -0.195 0.000 0.945 240 V CB 0.793 32.529 31.823 -0.144 0.000 0.992 240 V HN 0.515 nan 8.190 nan 0.000 0.471 241 I N 6.617 127.173 120.570 -0.023 0.000 2.291 241 I HA 0.330 4.499 4.170 -0.000 0.000 0.290 241 I C 0.944 177.000 176.117 -0.102 0.000 1.050 241 I CA -0.106 61.158 61.300 -0.061 0.000 1.245 241 I CB 0.389 38.413 38.000 0.040 0.000 1.405 241 I HN 0.825 nan 8.210 nan 0.000 0.478 242 H N 3.287 122.105 119.070 -0.419 0.000 3.398 242 H HA 0.354 4.909 4.556 -0.002 0.000 0.260 242 H C -0.823 174.089 175.328 -0.695 0.000 1.189 242 H CA -0.395 55.423 56.048 -0.384 0.000 1.145 242 H CB 0.358 30.026 29.762 -0.156 0.000 1.599 242 H HN 0.613 nan 8.280 nan 0.000 0.615 243 D N -0.712 118.828 120.400 -1.433 0.000 2.851 243 D HA 0.105 4.745 4.640 -0.000 0.000 0.339 243 D C 1.053 176.854 176.300 -0.831 0.000 1.347 243 D CA -0.762 52.563 54.000 -1.125 0.000 0.888 243 D CB 0.470 40.888 40.800 -0.637 0.000 1.431 243 D HN -0.189 nan 8.370 nan 0.000 0.509 244 M N -0.158 119.272 119.600 -0.284 0.000 2.200 244 M HA 0.015 4.495 4.480 -0.000 0.000 0.265 244 M C 1.814 178.060 176.300 -0.089 0.000 1.066 244 M CA 1.459 56.720 55.300 -0.066 0.000 1.127 244 M CB -1.089 31.536 32.600 0.043 0.000 1.379 244 M HN 0.732 nan 8.290 nan 0.000 0.420 245 E N 0.596 120.724 120.200 -0.120 0.000 2.051 245 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 245 E C 1.814 178.393 176.600 -0.035 0.000 0.991 245 E CA 2.314 58.675 56.400 -0.066 0.000 0.799 245 E CB 0.100 29.763 29.700 -0.062 0.000 0.748 245 E HN 0.583 nan 8.360 nan 0.000 0.449 246 T N -0.021 114.464 114.554 -0.114 0.000 2.821 246 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 246 T C 1.987 176.767 174.700 0.134 0.000 1.046 246 T CA 1.109 63.233 62.100 0.041 0.000 1.139 246 T CB -0.411 68.361 68.868 -0.160 0.000 0.871 246 T HN 0.156 nan 8.240 nan 0.000 0.454 247 L N 1.387 122.584 121.223 -0.044 0.000 1.989 247 L HA -0.017 4.323 4.340 -0.000 0.000 0.211 247 L C 2.634 179.539 176.870 0.058 0.000 1.071 247 L CA 1.448 56.310 54.840 0.036 0.000 0.749 247 L CB -1.167 40.931 42.059 0.064 0.000 0.890 247 L HN 0.448 nan 8.230 nan 0.000 0.431 248 C N -0.923 118.396 119.300 0.031 0.000 2.425 248 C HA -0.158 4.302 4.460 -0.000 0.000 0.277 248 C C 2.675 177.669 174.990 0.006 0.000 1.280 248 C CA 1.022 60.050 59.018 0.017 0.000 1.744 248 C CB -0.917 26.828 27.740 0.008 0.000 1.989 248 C HN 0.669 nan 8.230 nan 0.000 0.491 249 M N 1.633 121.250 119.600 0.028 0.000 2.080 249 M HA -0.117 4.363 4.480 -0.000 0.000 0.260 249 M C 2.325 178.525 176.300 -0.166 0.000 1.068 249 M CA 2.179 57.462 55.300 -0.029 0.000 1.109 249 M CB -0.594 32.067 32.600 0.102 0.000 1.342 249 M HN 0.363 nan 8.290 nan 0.000 0.405 250 A N -0.896 121.874 122.820 -0.084 0.000 1.930 250 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 250 A C 1.996 179.538 177.584 -0.069 0.000 1.175 250 A CA 1.836 53.793 52.037 -0.133 0.000 0.627 250 A CB -0.786 18.284 19.000 0.117 0.000 0.815 250 A HN 0.613 nan 8.150 nan 0.000 0.443 251 E N -0.231 119.957 120.200 -0.020 0.000 2.110 251 E HA -0.148 4.201 4.350 -0.000 0.000 0.193 251 E C 2.432 179.015 176.600 -0.029 0.000 0.988 251 E CA 1.580 57.973 56.400 -0.011 0.000 0.804 251 E CB -0.224 29.477 29.700 0.001 0.000 0.745 251 E HN 0.639 nan 8.360 nan 0.000 0.458 252 K N 0.740 121.112 120.400 -0.046 0.000 2.211 252 K HA -0.109 4.211 4.320 -0.000 0.000 0.203 252 K C 2.031 178.593 176.600 -0.063 0.000 1.050 252 K CA 1.892 58.150 56.287 -0.049 0.000 0.945 252 K CB -0.932 31.538 32.500 -0.052 0.000 0.732 252 K HN 0.359 nan 8.250 nan 0.000 0.451 253 T N -3.001 111.494 114.554 -0.098 0.000 2.987 253 T HA 0.371 4.720 4.350 -0.000 0.000 0.248 253 T C 1.039 175.695 174.700 -0.074 0.000 0.997 253 T CA -0.311 61.724 62.100 -0.107 0.000 1.013 253 T CB -0.051 68.707 68.868 -0.184 0.000 1.077 253 T HN 0.212 nan 8.240 nan 0.000 0.483 265 N N 0.186 118.866 118.700 -0.034 0.000 2.521 265 N HA -0.019 4.720 4.740 -0.000 0.000 0.188 265 N C 0.352 175.847 175.510 -0.025 0.000 1.146 265 N CA 0.829 53.865 53.050 -0.024 0.000 0.893 265 N CB 0.094 38.570 38.487 -0.018 0.000 0.975 265 N HN 0.372 nan 8.380 nan 0.000 0.451 266 K N 0.157 120.536 120.400 -0.034 0.000 2.149 266 K HA 0.183 4.503 4.320 -0.000 0.000 0.245 266 K C 0.193 176.771 176.600 -0.037 0.000 1.024 266 K CA -0.724 55.543 56.287 -0.033 0.000 0.899 266 K CB 0.736 33.212 32.500 -0.040 0.000 1.038 266 K HN 0.712 nan 8.250 nan 0.000 0.496 267 E N -0.172 120.000 120.200 -0.046 0.000 2.436 267 E HA 0.093 4.442 4.350 -0.000 0.000 0.262 267 E C 1.337 177.887 176.600 -0.085 0.000 1.063 267 E CA 0.378 56.739 56.400 -0.066 0.000 0.944 267 E CB 0.731 30.375 29.700 -0.093 0.000 0.950 267 E HN 0.610 nan 8.360 nan 0.000 0.444 268 A N 3.874 126.653 122.820 -0.068 0.000 1.908 268 A HA -0.253 4.066 4.320 -0.000 0.000 0.218 268 A C 1.797 179.313 177.584 -0.113 0.000 1.181 268 A CA 1.961 53.971 52.037 -0.045 0.000 0.627 268 A CB -0.536 18.474 19.000 0.015 0.000 0.818 268 A HN 0.766 nan 8.150 nan 0.000 0.445 269 E N -0.391 119.666 120.200 -0.238 0.000 2.097 269 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 269 E C 1.937 178.284 176.600 -0.422 0.000 1.000 269 E CA 1.480 57.595 56.400 -0.475 0.000 0.804 269 E CB -0.454 28.608 29.700 -1.064 0.000 0.740 269 E HN 0.380 nan 8.360 nan 0.000 0.454 270 V N 0.595 120.314 119.914 -0.325 0.000 2.453 270 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 270 V C 2.121 178.238 176.094 0.039 0.000 1.048 270 V CA 1.672 63.909 62.300 -0.104 0.000 1.049 270 V CB -0.367 31.422 31.823 -0.057 0.000 0.672 270 V HN 0.204 nan 8.190 nan 0.000 0.457 271 R N -0.082 120.412 120.500 -0.011 0.000 2.062 271 R HA -0.050 4.289 4.340 -0.000 0.000 0.231 271 R C 2.308 178.629 176.300 0.035 0.000 1.136 271 R CA 1.630 57.739 56.100 0.015 0.000 0.948 271 R CB -0.526 29.764 30.300 -0.018 0.000 0.845 271 R HN 0.391 nan 8.270 nan 0.000 0.430 272 I N 0.382 120.922 120.570 -0.049 0.000 2.091 272 I HA -0.317 3.852 4.170 -0.000 0.000 0.239 272 I C 1.928 177.880 176.117 -0.275 0.000 1.061 272 I CA 1.755 62.930 61.300 -0.209 0.000 1.317 272 I CB -0.311 37.465 38.000 -0.374 0.000 1.031 272 I HN 0.055 nan 8.210 nan 0.000 0.401 273 F N -0.664 119.335 119.950 0.082 0.000 2.661 273 F HA -0.117 4.409 4.527 -0.001 0.000 0.298 273 F C 2.385 178.275 175.800 0.150 0.000 1.137 273 F CA 1.054 59.136 58.000 0.137 0.000 1.454 273 F CB -0.671 38.453 39.000 0.206 0.000 1.103 273 F HN 0.165 nan 8.300 nan 0.000 0.577 274 H N -0.968 118.194 119.070 0.154 0.000 2.333 274 H HA -0.146 4.409 4.556 -0.001 0.000 0.302 274 H C 2.194 177.572 175.328 0.084 0.000 1.075 274 H CA 2.197 58.317 56.048 0.121 0.000 1.348 274 H CB -0.375 29.436 29.762 0.083 0.000 1.393 274 H HN 0.207 nan 8.280 nan 0.000 0.509 275 C N -0.037 119.359 119.300 0.161 0.000 2.413 275 C HA -0.185 4.274 4.460 -0.000 0.000 0.276 275 C C 3.116 178.096 174.990 -0.018 0.000 1.248 275 C CA 0.852 59.906 59.018 0.060 0.000 1.742 275 C CB -1.210 26.552 27.740 0.037 0.000 2.017 275 C HN 0.786 nan 8.230 nan 0.000 0.481 276 C N 0.295 119.586 119.300 -0.015 0.000 2.401 276 C HA -0.214 4.246 4.460 -0.000 0.000 0.276 276 C C 2.748 177.770 174.990 0.053 0.000 1.233 276 C CA 1.224 60.258 59.018 0.027 0.000 1.753 276 C CB -1.596 26.217 27.740 0.121 0.000 2.029 276 C HN 0.651 nan 8.230 nan 0.000 0.478 277 Q N -0.821 119.015 119.800 0.059 0.000 2.124 277 Q HA -0.203 4.136 4.340 -0.000 0.000 0.202 277 Q C 2.367 178.325 176.000 -0.070 0.000 0.977 277 Q CA 1.848 57.671 55.803 0.033 0.000 0.850 277 Q CB -0.361 28.401 28.738 0.040 0.000 0.901 277 Q HN 0.753 nan 8.270 nan 0.000 0.429 278 C N 0.176 119.418 119.300 -0.097 0.000 2.429 278 C HA -0.127 4.333 4.460 -0.000 0.000 0.277 278 C C 2.803 177.738 174.990 -0.092 0.000 1.262 278 C CA 1.241 60.205 59.018 -0.091 0.000 1.733 278 C CB -1.077 26.634 27.740 -0.049 0.000 2.010 278 C HN 0.568 nan 8.230 nan 0.000 0.483 279 T N 1.278 115.778 114.554 -0.091 0.000 2.746 279 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 279 T C 2.033 176.672 174.700 -0.101 0.000 1.039 279 T CA 2.013 64.047 62.100 -0.110 0.000 1.142 279 T CB -0.414 68.384 68.868 -0.117 0.000 0.866 279 T HN 0.783 nan 8.240 nan 0.000 0.444 280 S N 1.164 116.814 115.700 -0.083 0.000 2.387 280 S HA -0.047 4.423 4.470 -0.000 0.000 0.226 280 S C 2.176 176.663 174.600 -0.187 0.000 1.026 280 S CA 0.689 58.813 58.200 -0.127 0.000 0.972 280 S CB -0.862 62.321 63.200 -0.030 0.000 0.814 280 S HN 0.278 nan 8.310 nan 0.000 0.477 281 V N 2.622 122.421 119.914 -0.191 0.000 2.332 281 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 281 V C 2.769 178.760 176.094 -0.172 0.000 1.055 281 V CA 2.257 64.403 62.300 -0.256 0.000 1.038 281 V CB -0.894 30.660 31.823 -0.449 0.000 0.651 281 V HN 0.579 nan 8.190 nan 0.000 0.450 282 E N -0.030 120.100 120.200 -0.117 0.000 2.085 282 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 282 E C 2.243 178.807 176.600 -0.060 0.000 0.994 282 E CA 1.905 58.269 56.400 -0.059 0.000 0.801 282 E CB -0.361 29.338 29.700 -0.002 0.000 0.743 282 E HN 0.647 nan 8.360 nan 0.000 0.453 283 T N 0.937 115.439 114.554 -0.085 0.000 2.777 283 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 283 T C 2.181 176.821 174.700 -0.099 0.000 1.040 283 T CA 1.043 63.099 62.100 -0.073 0.000 1.141 283 T CB -0.292 68.493 68.868 -0.138 0.000 0.868 283 T HN -0.024 nan 8.240 nan 0.000 0.444 284 V N 1.961 121.764 119.914 -0.185 0.000 2.407 284 V HA -0.197 3.922 4.120 -0.000 0.000 0.248 284 V C 2.800 178.825 176.094 -0.115 0.000 1.055 284 V CA 2.033 64.217 62.300 -0.193 0.000 1.049 284 V CB -1.281 30.393 31.823 -0.248 0.000 0.662 284 V HN 0.554 nan 8.190 nan 0.000 0.455 285 T N -0.343 114.151 114.554 -0.101 0.000 2.708 285 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 285 T C 1.798 176.447 174.700 -0.085 0.000 1.037 285 T CA 1.664 63.716 62.100 -0.079 0.000 1.146 285 T CB -0.229 68.599 68.868 -0.068 0.000 0.865 285 T HN 0.605 nan 8.240 nan 0.000 0.435 286 E N 0.844 120.993 120.200 -0.086 0.000 2.051 286 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 286 E C 2.234 178.735 176.600 -0.164 0.000 0.991 286 E CA 0.833 57.129 56.400 -0.174 0.000 0.799 286 E CB -0.331 29.282 29.700 -0.145 0.000 0.748 286 E HN 0.376 nan 8.360 nan 0.000 0.449 287 L N 0.779 122.031 121.223 0.048 0.000 2.131 287 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 287 L C 2.536 179.433 176.870 0.045 0.000 1.092 287 L CA 1.139 56.072 54.840 0.157 0.000 0.759 287 L CB -0.400 41.718 42.059 0.097 0.000 0.903 287 L HN 0.159 nan 8.230 nan 0.000 0.435 288 T N -1.151 113.376 114.554 -0.044 0.000 2.746 288 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 288 T C 1.784 176.412 174.700 -0.119 0.000 1.039 288 T CA 1.120 63.170 62.100 -0.083 0.000 1.142 288 T CB -0.092 68.741 68.868 -0.058 0.000 0.866 288 T HN 0.266 nan 8.240 nan 0.000 0.444 289 E N 0.504 120.639 120.200 -0.108 0.000 2.106 289 E HA -0.016 4.334 4.350 -0.000 0.000 0.192 289 E C 1.838 178.362 176.600 -0.127 0.000 0.984 289 E CA 0.599 56.925 56.400 -0.123 0.000 0.806 289 E CB -0.429 29.187 29.700 -0.140 0.000 0.750 289 E HN 0.547 nan 8.360 nan 0.000 0.458 290 F N 1.777 121.559 119.950 -0.280 0.000 2.075 290 F HA -0.160 4.368 4.527 0.000 0.000 0.297 290 F C 2.263 177.926 175.800 -0.227 0.000 1.113 290 F CA 1.615 59.482 58.000 -0.223 0.000 1.218 290 F CB -0.486 38.421 39.000 -0.155 0.000 0.984 290 F HN -0.012 nan 8.300 nan 0.000 0.472 291 A N 0.733 123.313 122.820 -0.400 0.000 1.903 291 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 291 A C 2.223 179.224 177.584 -0.970 0.000 1.191 291 A CA 2.327 53.817 52.037 -0.913 0.000 0.638 291 A CB -0.950 17.350 19.000 -1.168 0.000 0.823 291 A HN 0.534 nan 8.150 nan 0.000 0.451 292 K N -0.640 119.436 120.400 -0.540 0.000 2.360 292 K HA -0.022 4.298 4.320 -0.000 0.000 0.201 292 K C 1.808 178.329 176.600 -0.131 0.000 1.046 292 K CA 0.914 57.091 56.287 -0.182 0.000 0.945 292 K CB -0.224 32.233 32.500 -0.071 0.000 0.750 292 K HN 0.499 nan 8.250 nan 0.000 0.464 293 A N 0.872 123.546 122.820 -0.244 0.000 2.220 293 A HA 0.147 4.467 4.320 -0.000 0.000 0.211 293 A C 0.807 178.264 177.584 -0.212 0.000 1.176 293 A CA -0.252 51.671 52.037 -0.189 0.000 0.834 293 A CB 0.022 18.915 19.000 -0.179 0.000 0.868 293 A HN 0.090 nan 8.150 nan 0.000 0.488 294 I N 2.170 122.550 120.570 -0.317 0.000 2.662 294 I HA 0.077 4.247 4.170 -0.000 0.000 0.285 294 I C -2.250 173.843 176.117 -0.041 0.000 1.161 294 I CA -1.563 59.604 61.300 -0.222 0.000 1.415 294 I CB 0.596 38.452 38.000 -0.240 0.000 1.385 294 I HN 0.053 nan 8.210 nan 0.000 0.552 295 P HA 0.008 nan 4.420 nan 0.000 0.262 295 P C 0.885 178.219 177.300 0.057 0.000 1.182 295 P CA 0.774 63.889 63.100 0.026 0.000 0.761 295 P CB 0.654 32.369 31.700 0.025 0.000 0.795 296 G N 2.680 111.533 108.800 0.090 0.000 2.317 296 G HA2 -0.378 3.581 3.960 -0.000 0.000 0.227 296 G HA3 -0.378 3.581 3.960 -0.000 0.000 0.227 296 G C 0.931 175.900 174.900 0.115 0.000 1.042 296 G CA 0.197 45.369 45.100 0.120 0.000 0.623 296 G HN 0.490 nan 8.290 nan 0.000 0.509 297 F N 2.409 122.340 119.950 -0.032 0.000 2.126 297 F HA 0.177 4.704 4.527 -0.000 0.000 0.299 297 F C 2.743 178.542 175.800 -0.002 0.000 1.096 297 F CA 2.789 60.766 58.000 -0.038 0.000 1.255 297 F CB -0.220 38.738 39.000 -0.070 0.000 0.997 297 F HN 0.373 nan 8.300 nan 0.000 0.479 298 A N -0.233 122.718 122.820 0.218 0.000 2.066 298 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 298 A C 1.721 179.328 177.584 0.038 0.000 1.157 298 A CA 1.439 53.558 52.037 0.137 0.000 0.670 298 A CB -0.657 18.419 19.000 0.126 0.000 0.804 298 A HN 0.478 nan 8.150 nan 0.000 0.453 299 N N -0.085 118.641 118.700 0.044 0.000 2.461 299 N HA 0.118 4.858 4.740 -0.000 0.000 0.188 299 N C 0.111 175.628 175.510 0.012 0.000 1.134 299 N CA 0.153 53.221 53.050 0.030 0.000 0.878 299 N CB -0.119 38.398 38.487 0.050 0.000 0.972 299 N HN 0.444 nan 8.380 nan 0.000 0.456 300 L N 1.256 122.457 121.223 -0.036 0.000 2.456 300 L HA 0.026 4.366 4.340 -0.000 0.000 0.272 300 L C 0.878 177.695 176.870 -0.088 0.000 1.189 300 L CA -0.467 54.326 54.840 -0.077 0.000 0.846 300 L CB 0.232 42.121 42.059 -0.282 0.000 1.111 300 L HN 0.063 nan 8.230 nan 0.000 0.475 301 D N 1.389 121.755 120.400 -0.058 0.000 2.560 301 D HA -0.163 4.477 4.640 -0.000 0.000 0.226 301 D C 0.867 177.125 176.300 -0.071 0.000 1.222 301 D CA 0.121 54.091 54.000 -0.051 0.000 0.880 301 D CB 0.738 41.515 40.800 -0.037 0.000 1.234 301 D HN 0.222 nan 8.370 nan 0.000 0.515 302 L N 2.536 123.734 121.223 -0.042 0.000 2.209 302 L HA 0.007 4.346 4.340 -0.000 0.000 0.207 302 L C 1.807 178.663 176.870 -0.023 0.000 1.094 302 L CA 1.106 55.927 54.840 -0.032 0.000 0.790 302 L CB -1.788 40.265 42.059 -0.010 0.000 0.932 302 L HN 0.483 nan 8.230 nan 0.000 0.447 303 N N 0.285 118.975 118.700 -0.017 0.000 2.309 303 N HA -0.152 4.587 4.740 -0.000 0.000 0.182 303 N C 1.342 176.848 175.510 -0.006 0.000 1.018 303 N CA 0.990 54.038 53.050 -0.002 0.000 0.876 303 N CB -0.115 38.374 38.487 0.003 0.000 0.972 303 N HN 0.266 nan 8.380 nan 0.000 0.434 304 D N 0.280 120.654 120.400 -0.042 0.000 2.162 304 D HA -0.036 4.604 4.640 -0.000 0.000 0.203 304 D C 1.814 178.046 176.300 -0.113 0.000 0.967 304 D CA 0.616 54.577 54.000 -0.066 0.000 0.840 304 D CB -0.133 40.612 40.800 -0.093 0.000 0.972 304 D HN 0.324 nan 8.370 nan 0.000 0.482 305 Q N 0.252 119.944 119.800 -0.181 0.000 2.061 305 Q HA -0.126 4.213 4.340 -0.000 0.000 0.204 305 Q C 2.406 178.465 176.000 0.099 0.000 0.984 305 Q CA 1.728 57.410 55.803 -0.202 0.000 0.846 305 Q CB -0.083 28.569 28.738 -0.144 0.000 0.902 305 Q HN 0.339 nan 8.270 nan 0.000 0.421 306 V N -2.257 117.697 119.914 0.067 0.000 2.548 306 V HA -0.130 3.989 4.120 -0.000 0.000 0.249 306 V C 1.945 178.090 176.094 0.084 0.000 1.055 306 V CA 1.874 64.223 62.300 0.081 0.000 1.065 306 V CB -0.920 30.931 31.823 0.047 0.000 0.681 306 V HN 0.203 nan 8.190 nan 0.000 0.462 307 T N 1.653 116.265 114.554 0.096 0.000 2.708 307 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 307 T C 1.929 176.770 174.700 0.236 0.000 1.037 307 T CA 2.243 64.449 62.100 0.177 0.000 1.146 307 T CB -0.457 68.506 68.868 0.159 0.000 0.865 307 T HN 0.445 nan 8.240 nan 0.000 0.435 308 L N 0.254 121.581 121.223 0.173 0.000 2.079 308 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 308 L C 2.501 179.496 176.870 0.208 0.000 1.081 308 L CA 1.192 56.154 54.840 0.203 0.000 0.752 308 L CB -0.639 41.558 42.059 0.229 0.000 0.896 308 L HN 0.258 nan 8.230 nan 0.000 0.433 309 L N -0.356 120.982 121.223 0.192 0.000 2.023 309 L HA -0.205 4.135 4.340 -0.000 0.000 0.205 309 L C 2.758 179.635 176.870 0.012 0.000 1.073 309 L CA 1.199 56.098 54.840 0.099 0.000 0.745 309 L CB -0.528 41.586 42.059 0.092 0.000 0.900 309 L HN 0.214 nan 8.230 nan 0.000 0.435 310 K N -0.116 120.270 120.400 -0.023 0.000 2.059 310 K HA -0.257 4.063 4.320 -0.000 0.000 0.212 310 K C 2.142 178.600 176.600 -0.236 0.000 1.050 310 K CA 2.123 58.306 56.287 -0.175 0.000 0.927 310 K CB -0.274 32.066 32.500 -0.266 0.000 0.714 310 K HN 0.247 nan 8.250 nan 0.000 0.447 311 Y N -0.812 119.498 120.300 0.016 0.000 2.420 311 Y HA 0.048 4.598 4.550 -0.001 0.000 0.292 311 Y C 2.380 178.287 175.900 0.011 0.000 1.119 311 Y CA 0.890 59.002 58.100 0.021 0.000 1.229 311 Y CB 0.048 38.521 38.460 0.022 0.000 1.026 311 Y HN 0.233 nan 8.280 nan 0.000 0.554 312 G N -0.491 108.384 108.800 0.126 0.000 2.539 312 G HA2 -0.097 3.862 3.960 -0.000 0.000 0.215 312 G HA3 -0.097 3.862 3.960 -0.000 0.000 0.215 312 G C 1.644 176.523 174.900 -0.035 0.000 1.141 312 G CA 0.834 45.965 45.100 0.052 0.000 0.806 312 G HN 0.297 nan 8.290 nan 0.000 0.533 313 V N -1.643 118.217 119.914 -0.091 0.000 2.287 313 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 313 V C 2.323 178.193 176.094 -0.372 0.000 1.053 313 V CA 1.442 63.599 62.300 -0.238 0.000 1.027 313 V CB -1.174 30.447 31.823 -0.336 0.000 0.646 313 V HN 0.326 nan 8.190 nan 0.000 0.447 314 Y N 1.151 121.292 120.300 -0.266 0.000 2.314 314 Y HA -0.014 4.536 4.550 -0.001 0.000 0.293 314 Y C 2.741 178.404 175.900 -0.395 0.000 1.129 314 Y CA 1.698 59.533 58.100 -0.442 0.000 1.201 314 Y CB -0.149 38.116 38.460 -0.326 0.000 0.999 314 Y HN 0.309 nan 8.280 nan 0.000 0.541 315 E N -0.079 120.090 120.200 -0.053 0.000 2.051 315 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 315 E C 2.407 178.921 176.600 -0.142 0.000 0.991 315 E CA 1.040 57.406 56.400 -0.057 0.000 0.799 315 E CB -0.254 29.424 29.700 -0.036 0.000 0.748 315 E HN 0.456 nan 8.360 nan 0.000 0.449 316 A N 1.068 123.784 122.820 -0.174 0.000 1.933 316 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 316 A C 2.167 179.596 177.584 -0.258 0.000 1.175 316 A CA 1.039 52.961 52.037 -0.191 0.000 0.628 316 A CB -0.581 18.326 19.000 -0.156 0.000 0.814 316 A HN 0.147 nan 8.150 nan 0.000 0.444 317 I N -1.594 118.750 120.570 -0.378 0.000 2.226 317 I HA -0.253 3.916 4.170 -0.000 0.000 0.245 317 I C 2.140 178.046 176.117 -0.353 0.000 1.100 317 I CA 1.365 62.388 61.300 -0.462 0.000 1.374 317 I CB -0.307 37.266 38.000 -0.713 0.000 1.057 317 I HN 0.300 nan 8.210 nan 0.000 0.413 318 F N 0.632 120.470 119.950 -0.187 0.000 2.234 318 F HA -0.013 4.513 4.527 -0.000 0.000 0.296 318 F C 2.548 178.188 175.800 -0.267 0.000 1.089 318 F CA 0.699 58.556 58.000 -0.238 0.000 1.343 318 F CB -1.313 37.494 39.000 -0.322 0.000 1.040 318 F HN -0.023 nan 8.300 nan 0.000 0.498 319 A N 0.241 122.981 122.820 -0.133 0.000 1.873 319 A HA -0.247 4.072 4.320 -0.000 0.000 0.218 319 A C 2.296 179.796 177.584 -0.140 0.000 1.193 319 A CA 2.103 53.981 52.037 -0.265 0.000 0.629 319 A CB -0.852 18.114 19.000 -0.057 0.000 0.826 319 A HN 0.336 nan 8.150 nan 0.000 0.447 320 M N -1.504 118.050 119.600 -0.077 0.000 2.229 320 M HA -0.067 4.413 4.480 -0.000 0.000 0.264 320 M C 2.094 178.378 176.300 -0.027 0.000 1.063 320 M CA 0.929 56.196 55.300 -0.055 0.000 1.114 320 M CB -0.338 32.131 32.600 -0.219 0.000 1.387 320 M HN 0.400 nan 8.290 nan 0.000 0.420 321 L N 0.310 121.513 121.223 -0.033 0.000 2.081 321 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 321 L C 2.384 179.266 176.870 0.021 0.000 1.080 321 L CA 1.790 56.629 54.840 -0.002 0.000 0.754 321 L CB -0.712 41.380 42.059 0.055 0.000 0.893 321 L HN 0.200 nan 8.230 nan 0.000 0.433 322 S N -1.163 114.576 115.700 0.065 0.000 2.420 322 S HA -0.199 4.270 4.470 -0.000 0.000 0.237 322 S C 1.988 176.670 174.600 0.138 0.000 1.023 322 S CA 1.360 59.634 58.200 0.123 0.000 0.991 322 S CB -0.405 62.944 63.200 0.248 0.000 0.792 322 S HN 0.569 nan 8.310 nan 0.000 0.488 323 S N 1.115 116.896 115.700 0.136 0.000 2.419 323 S HA -0.067 4.402 4.470 -0.000 0.000 0.233 323 S C 1.879 176.546 174.600 0.113 0.000 1.016 323 S CA 1.237 59.517 58.200 0.134 0.000 0.974 323 S CB -0.313 62.963 63.200 0.127 0.000 0.786 323 S HN 0.641 nan 8.310 nan 0.000 0.492 324 V N -1.719 118.247 119.914 0.087 0.000 3.647 324 V HA 0.406 4.526 4.120 -0.000 0.000 0.279 324 V C 0.157 176.323 176.094 0.120 0.000 1.314 324 V CA -0.032 62.327 62.300 0.098 0.000 1.125 324 V CB -0.768 31.093 31.823 0.063 0.000 0.907 324 V HN 0.277 nan 8.190 nan 0.000 0.434 325 M N 3.083 122.745 119.600 0.104 0.000 2.404 325 M HA 0.497 4.977 4.480 -0.000 0.000 0.338 325 M C -0.108 176.331 176.300 0.231 0.000 1.150 325 M CA -0.155 55.224 55.300 0.133 0.000 1.016 325 M CB 1.802 34.370 32.600 -0.053 0.000 1.672 325 M HN 0.574 nan 8.290 nan 0.000 0.448 326 N N 1.423 120.331 118.700 0.346 0.000 2.701 326 N HA 0.405 5.145 4.740 -0.000 0.000 0.290 326 N C -0.201 175.515 175.510 0.343 0.000 1.338 326 N CA -0.954 52.274 53.050 0.297 0.000 0.799 326 N CB 1.386 40.019 38.487 0.244 0.000 1.491 326 N HN 0.688 nan 8.380 nan 0.000 0.540 327 K N -1.036 119.498 120.400 0.223 0.000 2.442 327 K HA -0.061 4.259 4.320 -0.000 0.000 0.198 327 K C -0.235 176.411 176.600 0.077 0.000 1.044 327 K CA 1.337 57.717 56.287 0.155 0.000 0.948 327 K CB -0.047 32.509 32.500 0.093 0.000 0.762 327 K HN 0.400 nan 8.250 nan 0.000 0.472 328 D N 0.279 120.776 120.400 0.162 0.000 2.417 328 D HA 0.177 4.817 4.640 -0.000 0.000 0.207 328 D C 0.728 177.129 176.300 0.168 0.000 1.075 328 D CA 0.774 54.861 54.000 0.144 0.000 0.851 328 D CB 1.283 42.203 40.800 0.199 0.000 0.976 328 D HN 0.449 nan 8.370 nan 0.000 0.505 329 G N 0.499 109.443 108.800 0.240 0.000 2.351 329 G HA2 0.372 4.332 3.960 -0.000 0.000 0.279 329 G HA3 0.372 4.332 3.960 -0.000 0.000 0.279 329 G C -1.586 173.342 174.900 0.047 0.000 1.297 329 G CA -0.294 44.792 45.100 -0.022 0.000 0.886 329 G HN 0.078 nan 8.290 nan 0.000 0.493 330 M N -1.265 117.982 119.600 -0.587 0.000 2.520 330 M HA 0.775 5.254 4.480 -0.000 0.000 0.280 330 M C -1.521 174.615 176.300 -0.273 0.000 1.232 330 M CA -1.062 54.120 55.300 -0.198 0.000 0.892 330 M CB 1.815 34.370 32.600 -0.075 0.000 1.728 330 M HN 0.488 nan 8.290 nan 0.000 0.475 331 L N 2.833 124.096 121.223 0.067 0.000 2.456 331 L HA 0.631 4.971 4.340 -0.000 0.000 0.272 331 L C 0.195 177.079 176.870 0.023 0.000 1.189 331 L CA -0.066 54.848 54.840 0.124 0.000 0.846 331 L CB 0.952 43.106 42.059 0.159 0.000 1.111 331 L HN 0.714 nan 8.230 nan 0.000 0.475 332 V N -0.228 119.707 119.914 0.034 0.000 3.167 332 V HA 0.908 5.028 4.120 -0.000 0.000 0.310 332 V C 0.319 176.398 176.094 -0.024 0.000 1.207 332 V CA -1.027 61.260 62.300 -0.023 0.000 1.059 332 V CB 1.223 33.034 31.823 -0.020 0.000 1.079 332 V HN 1.206 nan 8.190 nan 0.000 0.446 333 A N 0.511 123.253 122.820 -0.129 0.000 2.560 333 A HA -0.197 4.123 4.320 -0.000 0.000 0.299 333 A C 0.425 178.003 177.584 -0.009 0.000 1.484 333 A CA 1.382 53.334 52.037 -0.142 0.000 0.749 333 A CB -2.713 16.300 19.000 0.022 0.000 1.072 333 A HN 2.295 nan 8.150 nan 0.000 0.426 334 Y N -3.193 117.132 120.300 0.041 0.000 3.825 334 Y HA -0.171 4.379 4.550 -0.000 0.000 0.221 334 Y C 1.972 177.904 175.900 0.054 0.000 1.195 334 Y CA 1.569 59.692 58.100 0.038 0.000 1.699 334 Y CB -1.676 36.800 38.460 0.027 0.000 1.531 334 Y HN 2.409 nan 8.280 nan 0.000 0.640 335 G N -0.883 108.010 108.800 0.154 0.000 2.179 335 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.260 335 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.260 335 G C 0.653 175.650 174.900 0.161 0.000 0.977 335 G CA 0.556 45.749 45.100 0.154 0.000 0.641 335 G HN 0.619 nan 8.290 nan 0.000 0.533 336 N N 0.332 119.133 118.700 0.168 0.000 2.457 336 N HA 0.349 5.088 4.740 -0.000 0.000 0.180 336 N C 1.217 176.845 175.510 0.196 0.000 1.050 336 N CA 0.634 53.781 53.050 0.163 0.000 0.906 336 N CB 0.206 38.783 38.487 0.150 0.000 0.968 336 N HN 0.643 nan 8.380 nan 0.000 0.445 337 G N -0.403 108.518 108.800 0.203 0.000 2.569 337 G HA2 0.582 4.542 3.960 -0.000 0.000 0.300 337 G HA3 0.582 4.542 3.960 -0.000 0.000 0.300 337 G C -1.911 173.158 174.900 0.283 0.000 1.269 337 G CA -0.485 44.771 45.100 0.260 0.000 0.959 337 G HN 0.075 nan 8.290 nan 0.000 0.478 338 F N 1.147 121.164 119.950 0.111 0.000 2.562 338 F HA 0.658 5.184 4.527 -0.003 0.000 0.319 338 F C -0.837 175.019 175.800 0.094 0.000 1.154 338 F CA -1.079 56.973 58.000 0.088 0.000 0.931 338 F CB 1.692 40.727 39.000 0.058 0.000 1.198 338 F HN 0.392 nan 8.300 nan 0.000 0.444 339 I N 5.630 125.996 120.570 -0.339 0.000 2.354 339 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 339 I C -0.165 175.782 176.117 -0.283 0.000 0.989 339 I CA -0.068 61.139 61.300 -0.154 0.000 1.188 339 I CB 1.388 39.383 38.000 -0.007 0.000 1.342 339 I HN 0.583 nan 8.210 nan 0.000 0.457 340 T N 6.923 121.470 114.554 -0.012 0.000 2.901 340 T HA 0.109 4.458 4.350 -0.000 0.000 0.301 340 T C 1.227 175.932 174.700 0.008 0.000 1.012 340 T CA -0.110 62.014 62.100 0.040 0.000 1.135 340 T CB 0.985 69.965 68.868 0.186 0.000 0.936 340 T HN 0.656 nan 8.240 nan 0.000 0.539 341 R N 2.196 122.596 120.500 -0.168 0.000 2.096 341 R HA -0.103 4.236 4.340 -0.000 0.000 0.235 341 R C 1.699 177.887 176.300 -0.188 0.000 1.127 341 R CA 1.390 57.224 56.100 -0.443 0.000 0.968 341 R CB 0.065 29.819 30.300 -0.910 0.000 0.861 341 R HN 0.553 nan 8.270 nan 0.000 0.440 342 E N 0.153 120.318 120.200 -0.059 0.000 2.072 342 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 342 E C 1.659 178.321 176.600 0.103 0.000 0.985 342 E CA 0.836 57.245 56.400 0.016 0.000 0.801 342 E CB -0.426 29.301 29.700 0.046 0.000 0.750 342 E HN 0.296 nan 8.360 nan 0.000 0.452 343 F N 1.754 121.705 119.950 0.002 0.000 2.126 343 F HA -0.184 4.342 4.527 -0.002 0.000 0.299 343 F C 2.123 177.942 175.800 0.031 0.000 1.096 343 F CA 1.137 59.147 58.000 0.017 0.000 1.255 343 F CB -0.478 38.534 39.000 0.019 0.000 0.997 343 F HN -0.071 nan 8.300 nan 0.000 0.479 344 L N -0.027 121.142 121.223 -0.090 0.000 2.046 344 L HA -0.257 4.082 4.340 -0.000 0.000 0.208 344 L C 2.460 179.296 176.870 -0.057 0.000 1.077 344 L CA 1.722 56.501 54.840 -0.103 0.000 0.747 344 L CB -0.685 41.422 42.059 0.079 0.000 0.896 344 L HN 0.041 nan 8.230 nan 0.000 0.432 345 K N -0.309 120.071 120.400 -0.033 0.000 2.280 345 K HA -0.120 4.200 4.320 -0.000 0.000 0.202 345 K C 2.092 178.680 176.600 -0.020 0.000 1.047 345 K CA 1.414 57.691 56.287 -0.016 0.000 0.942 345 K CB -0.074 32.413 32.500 -0.021 0.000 0.739 345 K HN 0.343 nan 8.250 nan 0.000 0.457 346 S N 0.255 115.929 115.700 -0.044 0.000 2.603 346 S HA 0.082 4.552 4.470 -0.000 0.000 0.220 346 S C 0.677 175.239 174.600 -0.063 0.000 0.967 346 S CA -0.300 57.884 58.200 -0.026 0.000 0.920 346 S CB -0.262 62.958 63.200 0.035 0.000 0.773 346 S HN 0.064 nan 8.310 nan 0.000 0.529 347 L N 2.529 123.689 121.223 -0.105 0.000 2.473 347 L HA 0.301 4.641 4.340 -0.000 0.000 0.268 347 L C 1.013 177.899 176.870 0.027 0.000 1.215 347 L CA -0.714 54.089 54.840 -0.063 0.000 0.823 347 L CB 0.373 42.421 42.059 -0.018 0.000 1.099 347 L HN 0.400 nan 8.230 nan 0.000 0.483 348 R N 1.593 122.130 120.500 0.061 0.000 2.641 348 R HA 0.241 4.581 4.340 -0.000 0.000 0.269 348 R C -0.585 175.795 176.300 0.133 0.000 1.074 348 R CA -0.672 55.479 56.100 0.085 0.000 1.133 348 R CB 0.491 30.843 30.300 0.085 0.000 1.029 348 R HN 0.385 nan 8.270 nan 0.000 0.488 349 K N 2.010 122.444 120.400 0.056 0.000 2.436 349 K HA 0.035 4.355 4.320 -0.000 0.000 0.275 349 K C -1.670 174.902 176.600 -0.046 0.000 0.999 349 K CA -1.181 55.099 56.287 -0.010 0.000 0.980 349 K CB 0.609 33.088 32.500 -0.035 0.000 0.919 349 K HN 0.573 nan 8.250 nan 0.000 0.484 350 P HA 0.040 nan 4.420 nan 0.000 0.257 350 P C 0.376 177.455 177.300 -0.369 0.000 1.281 350 P CA 0.369 63.277 63.100 -0.320 0.000 0.826 350 P CB 0.131 31.582 31.700 -0.415 0.000 1.237 351 F N 0.812 120.665 119.950 -0.162 0.000 2.293 351 F HA -0.141 4.385 4.527 -0.001 0.000 0.300 351 F C 2.410 178.133 175.800 -0.128 0.000 1.086 351 F CA 1.078 58.938 58.000 -0.233 0.000 1.375 351 F CB -1.203 37.727 39.000 -0.117 0.000 1.045 351 F HN 0.093 nan 8.300 nan 0.000 0.516 352 C N -1.354 117.998 119.300 0.088 0.000 2.491 352 C HA 0.019 4.479 4.460 -0.000 0.000 0.277 352 C C 1.573 176.580 174.990 0.027 0.000 1.455 352 C CA -0.091 58.964 59.018 0.061 0.000 1.758 352 C CB -1.089 26.670 27.740 0.032 0.000 1.745 352 C HN 0.301 nan 8.230 nan 0.000 0.558 353 D N 0.932 121.313 120.400 -0.031 0.000 2.349 353 D HA 0.221 4.861 4.640 -0.000 0.000 0.214 353 D C 1.868 178.140 176.300 -0.047 0.000 1.063 353 D CA 0.286 54.260 54.000 -0.045 0.000 0.847 353 D CB -0.008 40.739 40.800 -0.088 0.000 0.933 353 D HN 0.532 nan 8.370 nan 0.000 0.513 354 I N 0.349 120.882 120.570 -0.061 0.000 2.141 354 I HA -0.190 3.980 4.170 -0.000 0.000 0.236 354 I C 2.111 178.277 176.117 0.083 0.000 1.071 354 I CA 0.898 62.176 61.300 -0.037 0.000 1.345 354 I CB -0.068 37.813 38.000 -0.199 0.000 1.066 354 I HN -0.064 nan 8.210 nan 0.000 0.406 355 M N -0.199 119.515 119.600 0.190 0.000 2.334 355 M HA -0.058 4.422 4.480 -0.000 0.000 0.266 355 M C 2.118 178.585 176.300 0.279 0.000 1.082 355 M CA 1.098 56.534 55.300 0.228 0.000 1.141 355 M CB -1.105 31.720 32.600 0.375 0.000 1.380 355 M HN 0.106 nan 8.290 nan 0.000 0.440 356 E N 1.341 121.689 120.200 0.247 0.000 2.097 356 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 356 E C -1.018 175.695 176.600 0.189 0.000 1.000 356 E CA 1.894 58.434 56.400 0.233 0.000 0.804 356 E CB -1.302 28.460 29.700 0.103 0.000 0.740 356 E HN 0.236 nan 8.360 nan 0.000 0.454 357 P HA -0.035 nan 4.420 nan 0.000 0.226 357 P C 0.583 177.896 177.300 0.022 0.000 1.153 357 P CA 1.256 64.382 63.100 0.044 0.000 0.777 357 P CB 0.133 31.823 31.700 -0.017 0.000 0.794 358 K N -1.525 118.845 120.400 -0.049 0.000 2.137 358 K HA 0.058 4.377 4.320 -0.000 0.000 0.202 358 K C 1.605 178.178 176.600 -0.047 0.000 1.052 358 K CA 0.920 57.109 56.287 -0.163 0.000 0.961 358 K CB -0.778 31.500 32.500 -0.370 0.000 0.741 358 K HN 0.023 nan 8.250 nan 0.000 0.452 359 F N 1.663 121.637 119.950 0.039 0.000 2.171 359 F HA -0.203 4.327 4.527 0.004 0.000 0.300 359 F C 2.112 177.954 175.800 0.069 0.000 1.090 359 F CA 1.398 59.435 58.000 0.061 0.000 1.293 359 F CB -0.223 38.805 39.000 0.045 0.000 1.013 359 F HN 0.151 nan 8.300 nan 0.000 0.486 360 D N -0.424 120.128 120.400 0.253 0.000 2.084 360 D HA -0.232 4.408 4.640 -0.000 0.000 0.194 360 D C 2.260 178.647 176.300 0.145 0.000 0.990 360 D CA 1.179 55.279 54.000 0.166 0.000 0.826 360 D CB -0.281 40.597 40.800 0.131 0.000 0.971 360 D HN 0.249 nan 8.370 nan 0.000 0.453 361 F N 1.728 121.695 119.950 0.028 0.000 2.095 361 F HA -0.214 4.313 4.527 -0.001 0.000 0.298 361 F C 2.209 178.053 175.800 0.072 0.000 1.104 361 F CA 1.999 60.013 58.000 0.024 0.000 1.232 361 F CB -0.348 38.624 39.000 -0.046 0.000 0.987 361 F HN -0.045 nan 8.300 nan 0.000 0.475 362 A N 0.271 123.177 122.820 0.142 0.000 1.933 362 A HA -0.174 4.145 4.320 -0.000 0.000 0.218 362 A C 2.151 179.771 177.584 0.060 0.000 1.175 362 A CA 1.776 53.875 52.037 0.104 0.000 0.628 362 A CB -0.640 18.418 19.000 0.097 0.000 0.814 362 A HN 0.421 nan 8.150 nan 0.000 0.444 363 M N -0.133 119.511 119.600 0.073 0.000 2.117 363 M HA -0.106 4.374 4.480 -0.000 0.000 0.262 363 M C 1.864 178.156 176.300 -0.013 0.000 1.065 363 M CA 1.631 56.966 55.300 0.059 0.000 1.114 363 M CB -1.192 31.459 32.600 0.085 0.000 1.361 363 M HN 0.402 nan 8.290 nan 0.000 0.408 364 K N -1.227 119.129 120.400 -0.073 0.000 2.155 364 K HA -0.090 4.229 4.320 -0.000 0.000 0.203 364 K C 1.893 178.379 176.600 -0.189 0.000 1.052 364 K CA 0.895 57.105 56.287 -0.128 0.000 0.948 364 K CB -0.239 32.178 32.500 -0.139 0.000 0.728 364 K HN 0.102 nan 8.250 nan 0.000 0.448 365 F N 2.576 122.242 119.950 -0.473 0.000 2.163 365 F HA -0.124 4.403 4.527 -0.001 0.000 0.297 365 F C 1.612 177.275 175.800 -0.227 0.000 1.094 365 F CA 1.296 59.021 58.000 -0.458 0.000 1.290 365 F CB -0.080 38.553 39.000 -0.611 0.000 1.017 365 F HN -0.002 nan 8.300 nan 0.000 0.483 366 N N 0.707 119.398 118.700 -0.015 0.000 2.364 366 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 366 N C 1.791 177.244 175.510 -0.095 0.000 1.022 366 N CA 1.125 54.154 53.050 -0.036 0.000 0.883 366 N CB -0.668 37.853 38.487 0.057 0.000 0.965 366 N HN 0.386 nan 8.380 nan 0.000 0.438 367 A N 0.336 123.092 122.820 -0.107 0.000 2.168 367 A HA 0.044 4.364 4.320 -0.000 0.000 0.215 367 A C 1.996 179.494 177.584 -0.143 0.000 1.152 367 A CA 0.470 52.449 52.037 -0.097 0.000 0.716 367 A CB -0.424 18.530 19.000 -0.076 0.000 0.794 367 A HN 0.229 nan 8.150 nan 0.000 0.465 368 L N -0.913 120.162 121.223 -0.247 0.000 2.492 368 L HA 0.004 4.344 4.340 -0.000 0.000 0.223 368 L C 0.235 176.943 176.870 -0.269 0.000 1.132 368 L CA 0.449 55.106 54.840 -0.304 0.000 0.850 368 L CB -0.574 41.190 42.059 -0.493 0.000 0.966 368 L HN 0.477 nan 8.230 nan 0.000 0.454 369 E N 0.293 120.379 120.200 -0.191 0.000 2.476 369 E HA -0.211 4.139 4.350 -0.000 0.000 0.251 369 E C -0.101 176.485 176.600 -0.024 0.000 1.130 369 E CA 0.055 56.414 56.400 -0.068 0.000 0.736 369 E CB -1.951 27.755 29.700 0.010 0.000 1.298 369 E HN 0.464 nan 8.360 nan 0.000 0.400 370 L N 1.240 122.357 121.223 -0.177 0.000 2.467 370 L HA 0.118 4.458 4.340 -0.000 0.000 0.270 370 L C 1.060 177.944 176.870 0.024 0.000 1.205 370 L CA 0.474 55.235 54.840 -0.132 0.000 0.828 370 L CB 0.146 42.032 42.059 -0.289 0.000 1.101 370 L HN 0.169 nan 8.230 nan 0.000 0.479 371 D N -1.368 119.086 120.400 0.090 0.000 2.621 371 D HA 0.157 4.797 4.640 -0.000 0.000 0.255 371 D C 0.258 176.595 176.300 0.062 0.000 1.122 371 D CA -0.664 53.387 54.000 0.085 0.000 1.096 371 D CB 0.619 41.470 40.800 0.083 0.000 1.282 371 D HN 0.321 nan 8.370 nan 0.000 0.619 372 D N -0.650 119.805 120.400 0.091 0.000 2.182 372 D HA -0.159 4.481 4.640 -0.000 0.000 0.201 372 D C 1.968 178.181 176.300 -0.144 0.000 0.986 372 D CA 1.828 55.861 54.000 0.055 0.000 0.847 372 D CB -0.118 40.883 40.800 0.335 0.000 0.942 372 D HN 0.466 nan 8.370 nan 0.000 0.467 373 S N 0.967 116.562 115.700 -0.176 0.000 2.368 373 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 373 S C 1.537 175.949 174.600 -0.314 0.000 1.029 373 S CA 0.825 58.718 58.200 -0.512 0.000 0.988 373 S CB -0.148 62.657 63.200 -0.658 0.000 0.838 373 S HN 0.062 nan 8.310 nan 0.000 0.462 374 D N 2.242 122.621 120.400 -0.036 0.000 2.092 374 D HA -0.034 4.605 4.640 -0.000 0.000 0.193 374 D C 2.007 178.323 176.300 0.026 0.000 0.994 374 D CA 1.280 55.310 54.000 0.051 0.000 0.828 374 D CB -0.550 40.297 40.800 0.079 0.000 0.963 374 D HN 0.428 nan 8.370 nan 0.000 0.450 375 I N 1.515 122.080 120.570 -0.009 0.000 2.208 375 I HA -0.308 3.861 4.170 -0.000 0.000 0.245 375 I C 2.645 178.745 176.117 -0.028 0.000 1.097 375 I CA 1.458 62.797 61.300 0.065 0.000 1.363 375 I CB -0.363 37.669 38.000 0.053 0.000 1.051 375 I HN 0.023 nan 8.210 nan 0.000 0.413 376 S N 1.332 116.823 115.700 -0.349 0.000 2.370 376 S HA -0.172 4.298 4.470 -0.000 0.000 0.226 376 S C 2.003 176.696 174.600 0.155 0.000 1.033 376 S CA 1.127 59.200 58.200 -0.212 0.000 1.011 376 S CB -0.908 62.168 63.200 -0.205 0.000 0.852 376 S HN 0.427 nan 8.310 nan 0.000 0.457 377 L N -0.586 120.688 121.223 0.086 0.000 2.056 377 L HA 0.053 4.393 4.340 -0.000 0.000 0.207 377 L C 2.553 179.559 176.870 0.227 0.000 1.078 377 L CA 1.463 56.383 54.840 0.133 0.000 0.749 377 L CB -0.664 41.412 42.059 0.027 0.000 0.901 377 L HN 0.262 nan 8.230 nan 0.000 0.433 378 F N 0.706 120.712 119.950 0.093 0.000 2.065 378 F HA -0.248 4.278 4.527 -0.000 0.000 0.298 378 F C 2.341 178.225 175.800 0.142 0.000 1.112 378 F CA 1.732 59.811 58.000 0.131 0.000 1.212 378 F CB -0.502 38.596 39.000 0.163 0.000 0.975 378 F HN -0.256 nan 8.300 nan 0.000 0.476 379 V N 0.448 120.418 119.914 0.093 0.000 2.332 379 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 379 V C 2.728 178.916 176.094 0.156 0.000 1.055 379 V CA 1.856 64.164 62.300 0.014 0.000 1.038 379 V CB -1.680 30.142 31.823 -0.002 0.000 0.651 379 V HN 0.500 nan 8.190 nan 0.000 0.450 380 A N -0.021 122.990 122.820 0.317 0.000 1.902 380 A HA -0.127 4.192 4.320 -0.000 0.000 0.217 380 A C 2.446 180.088 177.584 0.097 0.000 1.181 380 A CA 2.107 54.292 52.037 0.247 0.000 0.623 380 A CB -0.811 18.308 19.000 0.198 0.000 0.818 380 A HN 0.587 nan 8.150 nan 0.000 0.443 381 A N -0.095 122.758 122.820 0.054 0.000 1.940 381 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 381 A C 2.122 179.664 177.584 -0.069 0.000 1.176 381 A CA 1.579 53.621 52.037 0.009 0.000 0.631 381 A CB -0.612 18.413 19.000 0.043 0.000 0.814 381 A HN 0.514 nan 8.150 nan 0.000 0.446 382 I N -0.443 120.013 120.570 -0.191 0.000 2.179 382 I HA -0.257 3.912 4.170 -0.000 0.000 0.242 382 I C 2.284 178.375 176.117 -0.043 0.000 1.088 382 I CA 1.373 62.560 61.300 -0.188 0.000 1.357 382 I CB -0.284 37.536 38.000 -0.300 0.000 1.051 382 I HN 0.303 nan 8.210 nan 0.000 0.409 383 I N 0.075 120.654 120.570 0.015 0.000 2.286 383 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 383 I C 1.298 177.484 176.117 0.115 0.000 1.115 383 I CA 0.880 62.230 61.300 0.082 0.000 1.392 383 I CB -0.229 37.833 38.000 0.103 0.000 1.065 383 I HN 0.319 nan 8.210 nan 0.000 0.418 384 C N 1.194 120.545 119.300 0.084 0.000 2.285 384 C HA 0.242 4.701 4.460 -0.000 0.000 0.361 384 C C 0.899 175.908 174.990 0.033 0.000 1.361 384 C CA -1.293 57.770 59.018 0.074 0.000 1.775 384 C CB -1.960 25.815 27.740 0.060 0.000 2.409 384 C HN 0.404 nan 8.230 nan 0.000 0.572 385 C N 1.626 120.943 119.300 0.027 0.000 2.624 385 C HA 0.319 4.779 4.460 -0.000 0.000 0.397 385 C C 2.033 177.021 174.990 -0.005 0.000 1.331 385 C CA 0.258 59.280 59.018 0.007 0.000 1.716 385 C CB -0.456 27.283 27.740 -0.001 0.000 2.452 385 C HN 0.888 nan 8.230 nan 0.000 0.586 386 G N 2.381 111.176 108.800 -0.008 0.000 2.776 386 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.209 386 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.209 386 G C 0.929 175.811 174.900 -0.030 0.000 1.145 386 G CA 0.695 45.784 45.100 -0.018 0.000 0.791 386 G HN 0.905 nan 8.290 nan 0.000 0.530 387 D N -0.306 120.071 120.400 -0.038 0.000 2.463 387 D HA 0.065 4.705 4.640 -0.000 0.000 0.224 387 D C 0.386 176.619 176.300 -0.112 0.000 1.174 387 D CA -0.557 53.409 54.000 -0.058 0.000 0.829 387 D CB 0.084 40.860 40.800 -0.040 0.000 0.993 387 D HN -0.106 nan 8.370 nan 0.000 0.497 388 R N 2.105 122.526 120.500 -0.132 0.000 2.543 388 R HA 0.289 4.628 4.340 -0.000 0.000 0.277 388 R C -2.143 173.988 176.300 -0.282 0.000 1.074 388 R CA -1.671 54.265 56.100 -0.274 0.000 1.076 388 R CB -0.355 29.832 30.300 -0.187 0.000 0.993 388 R HN 0.222 nan 8.270 nan 0.000 0.459 389 P HA 0.075 nan 4.420 nan 0.000 0.271 389 P C 0.513 177.740 177.300 -0.122 0.000 1.218 389 P CA 0.144 63.098 63.100 -0.243 0.000 0.780 389 P CB 0.678 32.229 31.700 -0.247 0.000 0.901 390 G N 1.376 110.150 108.800 -0.044 0.000 2.179 390 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 390 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 390 G C 0.061 174.965 174.900 0.006 0.000 0.977 390 G CA -0.264 44.840 45.100 0.008 0.000 0.641 390 G HN 0.479 nan 8.290 nan 0.000 0.533 391 L N 0.406 121.619 121.223 -0.018 0.000 2.453 391 L HA 0.295 4.635 4.340 -0.000 0.000 0.272 391 L C 1.985 178.849 176.870 -0.011 0.000 1.182 391 L CA -0.265 54.566 54.840 -0.014 0.000 0.858 391 L CB 0.757 42.799 42.059 -0.028 0.000 1.120 391 L HN 0.138 nan 8.230 nan 0.000 0.474 392 L N 2.138 123.356 121.223 -0.008 0.000 2.200 392 L HA 0.072 4.411 4.340 -0.000 0.000 0.200 392 L C 0.876 177.744 176.870 -0.003 0.000 1.072 392 L CA 0.526 55.362 54.840 -0.006 0.000 0.787 392 L CB -0.087 41.968 42.059 -0.005 0.000 0.957 392 L HN 0.596 nan 8.230 nan 0.000 0.459 393 N N 0.226 118.925 118.700 -0.002 0.000 3.044 393 N HA 0.081 4.820 4.740 -0.000 0.000 0.254 393 N C 0.631 176.151 175.510 0.017 0.000 1.253 393 N CA -0.119 52.939 53.050 0.014 0.000 0.944 393 N CB 1.143 39.647 38.487 0.030 0.000 1.217 393 N HN 0.037 nan 8.380 nan 0.000 0.498 394 V N 2.104 122.022 119.914 0.007 0.000 2.548 394 V HA 0.093 4.212 4.120 -0.000 0.000 0.249 394 V C 1.795 177.897 176.094 0.012 0.000 1.055 394 V CA 2.197 64.497 62.300 -0.000 0.000 1.065 394 V CB -0.776 31.041 31.823 -0.009 0.000 0.681 394 V HN 0.442 nan 8.190 nan 0.000 0.462 395 G N -0.647 108.171 108.800 0.029 0.000 2.440 395 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.218 395 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.218 395 G C 1.516 176.466 174.900 0.084 0.000 1.154 395 G CA 1.252 46.379 45.100 0.045 0.000 0.767 395 G HN 0.723 nan 8.290 nan 0.000 0.552 396 H N 0.753 119.814 119.070 -0.015 0.000 2.357 396 H HA 0.104 4.660 4.556 -0.000 0.000 0.301 396 H C 2.497 177.818 175.328 -0.012 0.000 1.082 396 H CA 1.270 57.308 56.048 -0.016 0.000 1.342 396 H CB -0.256 29.489 29.762 -0.028 0.000 1.389 396 H HN 0.349 nan 8.280 nan 0.000 0.511 397 I N 0.203 120.688 120.570 -0.142 0.000 2.179 397 I HA -0.216 3.953 4.170 -0.000 0.000 0.242 397 I C 2.627 178.685 176.117 -0.098 0.000 1.088 397 I CA 1.520 62.716 61.300 -0.173 0.000 1.357 397 I CB -0.298 37.647 38.000 -0.092 0.000 1.051 397 I HN 0.338 nan 8.210 nan 0.000 0.409 398 E N 1.210 121.385 120.200 -0.040 0.000 2.077 398 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 398 E C 2.171 178.771 176.600 -0.000 0.000 0.989 398 E CA 1.264 57.659 56.400 -0.008 0.000 0.800 398 E CB -0.039 29.666 29.700 0.008 0.000 0.746 398 E HN 0.362 nan 8.360 nan 0.000 0.452 399 K N 0.045 120.446 120.400 0.001 0.000 2.057 399 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 399 K C 2.305 178.901 176.600 -0.006 0.000 1.049 399 K CA 1.191 57.490 56.287 0.020 0.000 0.931 399 K CB -0.067 32.478 32.500 0.076 0.000 0.714 399 K HN 0.118 nan 8.250 nan 0.000 0.440 400 M N 0.373 119.921 119.600 -0.086 0.000 2.080 400 M HA -0.240 4.240 4.480 -0.000 0.000 0.260 400 M C 2.415 178.712 176.300 -0.004 0.000 1.068 400 M CA 1.750 57.005 55.300 -0.074 0.000 1.109 400 M CB -0.197 32.308 32.600 -0.158 0.000 1.342 400 M HN 0.230 nan 8.290 nan 0.000 0.405 401 Q N 0.264 120.066 119.800 0.003 0.000 2.119 401 Q HA -0.190 4.150 4.340 -0.000 0.000 0.201 401 Q C 1.667 177.713 176.000 0.077 0.000 0.972 401 Q CA 1.382 57.211 55.803 0.043 0.000 0.847 401 Q CB 0.100 28.862 28.738 0.039 0.000 0.903 401 Q HN 0.537 nan 8.270 nan 0.000 0.433 402 E N -0.731 119.510 120.200 0.069 0.000 2.077 402 E HA -0.170 4.179 4.350 -0.000 0.000 0.193 402 E C 1.857 178.531 176.600 0.123 0.000 0.989 402 E CA 0.974 57.429 56.400 0.091 0.000 0.800 402 E CB -0.216 29.519 29.700 0.058 0.000 0.746 402 E HN 0.541 nan 8.360 nan 0.000 0.452 403 G N 1.239 110.099 108.800 0.100 0.000 2.421 403 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.216 403 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.216 403 G C 1.602 176.574 174.900 0.120 0.000 1.171 403 G CA 0.687 45.860 45.100 0.121 0.000 0.775 403 G HN 0.107 nan 8.290 nan 0.000 0.543 404 I N 0.312 120.940 120.570 0.098 0.000 2.163 404 I HA -0.173 3.997 4.170 -0.000 0.000 0.243 404 I C 2.791 178.988 176.117 0.134 0.000 1.085 404 I CA 0.616 61.974 61.300 0.097 0.000 1.347 404 I CB -0.353 37.700 38.000 0.088 0.000 1.044 404 I HN 0.025 nan 8.210 nan 0.000 0.408 405 V N 0.353 120.372 119.914 0.175 0.000 2.343 405 V HA -0.327 3.792 4.120 -0.000 0.000 0.247 405 V C 2.536 178.754 176.094 0.208 0.000 1.051 405 V CA 2.349 64.809 62.300 0.266 0.000 1.036 405 V CB -0.880 31.120 31.823 0.295 0.000 0.654 405 V HN 0.496 nan 8.190 nan 0.000 0.451 406 H N -0.332 118.773 119.070 0.059 0.000 2.321 406 H HA -0.124 4.432 4.556 -0.000 0.000 0.300 406 H C 2.182 177.484 175.328 -0.044 0.000 1.087 406 H CA 2.206 58.238 56.048 -0.028 0.000 1.319 406 H CB -0.365 29.392 29.762 -0.009 0.000 1.379 406 H HN 0.142 nan 8.280 nan 0.000 0.501 407 V N 0.112 119.935 119.914 -0.153 0.000 2.515 407 V HA -0.128 3.992 4.120 -0.000 0.000 0.250 407 V C 2.454 178.502 176.094 -0.076 0.000 1.058 407 V CA 1.576 63.774 62.300 -0.170 0.000 1.064 407 V CB -0.633 31.156 31.823 -0.058 0.000 0.675 407 V HN 0.479 nan 8.190 nan 0.000 0.461 408 L N 0.612 121.842 121.223 0.012 0.000 2.017 408 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 408 L C 2.567 179.473 176.870 0.060 0.000 1.073 408 L CA 2.555 57.463 54.840 0.114 0.000 0.745 408 L CB -0.937 41.276 42.059 0.256 0.000 0.894 408 L HN 0.288 nan 8.230 nan 0.000 0.432 409 R N -0.519 119.860 120.500 -0.200 0.000 2.097 409 R HA -0.194 4.146 4.340 -0.000 0.000 0.236 409 R C 2.344 178.466 176.300 -0.296 0.000 1.135 409 R CA 2.394 58.143 56.100 -0.584 0.000 0.934 409 R CB -0.557 29.011 30.300 -1.220 0.000 0.846 409 R HN 0.476 nan 8.270 nan 0.000 0.431 410 L N -0.828 120.219 121.223 -0.294 0.000 2.042 410 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 410 L C 2.628 179.443 176.870 -0.092 0.000 1.076 410 L CA 1.828 56.545 54.840 -0.205 0.000 0.749 410 L CB -0.700 41.199 42.059 -0.267 0.000 0.893 410 L HN 0.424 nan 8.230 nan 0.000 0.432 411 H N 0.242 119.236 119.070 -0.128 0.000 2.353 411 H HA -0.146 4.409 4.556 -0.001 0.000 0.300 411 H C 2.210 177.523 175.328 -0.025 0.000 1.090 411 H CA 1.605 57.609 56.048 -0.072 0.000 1.327 411 H CB 0.035 29.760 29.762 -0.061 0.000 1.383 411 H HN 0.158 nan 8.280 nan 0.000 0.508 412 L N -0.106 121.131 121.223 0.023 0.000 2.093 412 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 412 L C 2.560 179.417 176.870 -0.020 0.000 1.085 412 L CA 1.395 56.247 54.840 0.020 0.000 0.755 412 L CB -0.416 41.686 42.059 0.071 0.000 0.904 412 L HN 0.442 nan 8.230 nan 0.000 0.435 413 Q N -0.454 119.305 119.800 -0.068 0.000 2.119 413 Q HA -0.165 4.175 4.340 -0.000 0.000 0.201 413 Q C 2.454 178.399 176.000 -0.091 0.000 0.972 413 Q CA 1.939 57.694 55.803 -0.080 0.000 0.847 413 Q CB 0.002 28.678 28.738 -0.102 0.000 0.903 413 Q HN 0.602 nan 8.270 nan 0.000 0.433 414 S N 0.229 115.855 115.700 -0.124 0.000 2.377 414 S HA -0.083 4.387 4.470 -0.000 0.000 0.223 414 S C 1.699 176.191 174.600 -0.181 0.000 1.030 414 S CA 1.039 59.156 58.200 -0.139 0.000 0.970 414 S CB -0.273 62.847 63.200 -0.132 0.000 0.830 414 S HN 0.234 nan 8.310 nan 0.000 0.473 415 N N 1.663 120.208 118.700 -0.259 0.000 2.188 415 N HA -0.078 4.662 4.740 -0.000 0.000 0.184 415 N C 0.038 175.316 175.510 -0.388 0.000 1.018 415 N CA 1.016 53.860 53.050 -0.344 0.000 0.858 415 N CB -0.255 37.963 38.487 -0.448 0.000 0.989 415 N HN 0.609 nan 8.380 nan 0.000 0.426 416 H N -0.833 118.139 119.070 -0.163 0.000 2.423 416 H HA 0.228 4.784 4.556 -0.001 0.000 0.237 416 H C -1.800 173.464 175.328 -0.106 0.000 1.391 416 H CA -1.288 54.690 56.048 -0.118 0.000 1.453 416 H CB 1.533 31.231 29.762 -0.106 0.000 1.484 416 H HN 0.309 nan 8.280 nan 0.000 0.505 417 P HA 0.000 nan 4.420 nan 0.000 0.241 417 P C 1.009 178.280 177.300 -0.048 0.000 1.191 417 P CA 0.886 63.953 63.100 -0.054 0.000 0.771 417 P CB 0.179 31.837 31.700 -0.069 0.000 0.929 418 D N -0.778 119.605 120.400 -0.029 0.000 2.389 418 D HA -0.012 4.628 4.640 -0.000 0.000 0.206 418 D C 0.390 176.678 176.300 -0.020 0.000 1.055 418 D CA -0.041 53.943 54.000 -0.026 0.000 0.856 418 D CB -0.186 40.604 40.800 -0.018 0.000 0.957 418 D HN -0.008 nan 8.370 nan 0.000 0.509 419 D N -0.116 120.278 120.400 -0.010 0.000 2.485 419 D HA 0.320 4.959 4.640 -0.000 0.000 0.229 419 D C 1.094 177.350 176.300 -0.074 0.000 1.101 419 D CA -0.558 53.431 54.000 -0.017 0.000 0.906 419 D CB 0.759 41.554 40.800 -0.009 0.000 1.019 419 D HN 0.207 nan 8.370 nan 0.000 0.516 420 I N 1.970 122.446 120.570 -0.156 0.000 2.142 420 I HA -0.154 4.016 4.170 -0.000 0.000 0.240 420 I C 1.484 177.286 176.117 -0.525 0.000 1.078 420 I CA 1.194 62.227 61.300 -0.445 0.000 1.343 420 I CB -0.413 37.123 38.000 -0.775 0.000 1.046 420 I HN 0.295 nan 8.210 nan 0.000 0.405 421 F N 0.122 120.084 119.950 0.021 0.000 2.819 421 F HA 0.296 4.823 4.527 -0.001 0.000 0.294 421 F C 1.707 177.513 175.800 0.010 0.000 1.166 421 F CA -0.098 57.921 58.000 0.033 0.000 1.374 421 F CB -0.217 38.794 39.000 0.017 0.000 0.956 421 F HN -0.022 nan 8.300 nan 0.000 0.509 422 L N -0.416 120.851 121.223 0.073 0.000 2.017 422 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 422 L C 2.531 179.425 176.870 0.040 0.000 1.073 422 L CA 1.645 56.482 54.840 -0.005 0.000 0.745 422 L CB -0.315 41.683 42.059 -0.102 0.000 0.894 422 L HN 0.294 nan 8.230 nan 0.000 0.432 423 F N 1.968 121.901 119.950 -0.029 0.000 2.043 423 F HA -0.186 4.341 4.527 -0.000 0.000 0.297 423 F C -0.561 175.272 175.800 0.055 0.000 1.118 423 F CA 2.049 60.057 58.000 0.013 0.000 1.202 423 F CB -1.815 37.203 39.000 0.030 0.000 0.965 423 F HN 0.113 nan 8.300 nan 0.000 0.482 424 P HA -0.161 nan 4.420 nan 0.000 0.218 424 P C 1.211 178.452 177.300 -0.099 0.000 1.149 424 P CA 1.872 64.887 63.100 -0.142 0.000 0.817 424 P CB -0.228 31.510 31.700 0.064 0.000 0.785 425 K N -0.796 119.581 120.400 -0.038 0.000 2.097 425 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 425 K C 2.046 178.592 176.600 -0.090 0.000 1.050 425 K CA 0.851 57.106 56.287 -0.052 0.000 0.938 425 K CB -0.638 31.833 32.500 -0.049 0.000 0.718 425 K HN 0.069 nan 8.250 nan 0.000 0.442 426 L N 1.264 122.399 121.223 -0.147 0.000 2.109 426 L HA -0.077 4.262 4.340 -0.000 0.000 0.207 426 L C 1.797 178.654 176.870 -0.021 0.000 1.086 426 L CA 1.365 56.089 54.840 -0.193 0.000 0.760 426 L CB -0.225 41.658 42.059 -0.293 0.000 0.910 426 L HN 0.099 nan 8.230 nan 0.000 0.437 427 L N -0.928 120.239 121.223 -0.093 0.000 2.083 427 L HA -0.200 4.139 4.340 -0.000 0.000 0.209 427 L C 2.624 179.531 176.870 0.061 0.000 1.083 427 L CA 0.909 55.737 54.840 -0.019 0.000 0.752 427 L CB -0.776 41.142 42.059 -0.236 0.000 0.899 427 L HN 0.374 nan 8.230 nan 0.000 0.433 428 Q N 0.578 120.395 119.800 0.028 0.000 2.135 428 Q HA -0.197 4.142 4.340 -0.000 0.000 0.204 428 Q C 2.125 178.219 176.000 0.157 0.000 0.981 428 Q CA 1.405 57.248 55.803 0.067 0.000 0.856 428 Q CB -0.012 28.748 28.738 0.037 0.000 0.902 428 Q HN 0.355 nan 8.270 nan 0.000 0.425 429 K N -0.019 120.517 120.400 0.225 0.000 2.209 429 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 429 K C 2.090 178.965 176.600 0.459 0.000 1.048 429 K CA 0.917 57.456 56.287 0.419 0.000 0.940 429 K CB -0.416 32.401 32.500 0.529 0.000 0.729 429 K HN 0.358 nan 8.250 nan 0.000 0.451 430 M N 0.183 120.022 119.600 0.398 0.000 2.149 430 M HA -0.148 4.332 4.480 -0.000 0.000 0.261 430 M C 2.323 178.708 176.300 0.141 0.000 1.064 430 M CA 1.821 57.264 55.300 0.238 0.000 1.102 430 M CB -0.460 32.227 32.600 0.145 0.000 1.369 430 M HN 0.132 nan 8.290 nan 0.000 0.408 431 A N 0.307 123.208 122.820 0.136 0.000 1.897 431 A HA -0.148 4.171 4.320 -0.000 0.000 0.215 431 A C 1.717 179.362 177.584 0.102 0.000 1.181 431 A CA 1.710 53.803 52.037 0.094 0.000 0.620 431 A CB -0.593 18.453 19.000 0.077 0.000 0.821 431 A HN 0.368 nan 8.150 nan 0.000 0.443 432 D N 0.196 120.692 120.400 0.160 0.000 2.144 432 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 432 D C 1.894 178.224 176.300 0.050 0.000 0.984 432 D CA 1.030 55.139 54.000 0.181 0.000 0.834 432 D CB -0.332 40.695 40.800 0.378 0.000 0.955 432 D HN 0.444 nan 8.370 nan 0.000 0.465 433 L N 0.174 121.391 121.223 -0.010 0.000 2.056 433 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 433 L C 2.634 179.472 176.870 -0.053 0.000 1.078 433 L CA 0.829 55.551 54.840 -0.196 0.000 0.749 433 L CB -0.202 41.763 42.059 -0.156 0.000 0.901 433 L HN -0.075 nan 8.230 nan 0.000 0.433 434 R N -0.273 120.235 120.500 0.013 0.000 2.091 434 R HA -0.253 4.087 4.340 -0.000 0.000 0.238 434 R C 2.365 178.688 176.300 0.040 0.000 1.136 434 R CA 1.781 57.905 56.100 0.040 0.000 0.959 434 R CB -0.077 30.249 30.300 0.044 0.000 0.856 434 R HN 0.220 nan 8.270 nan 0.000 0.437 435 Q N 0.396 120.213 119.800 0.028 0.000 2.079 435 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 435 Q C 1.889 177.892 176.000 0.005 0.000 0.974 435 Q CA 1.333 57.150 55.803 0.024 0.000 0.840 435 Q CB -0.256 28.502 28.738 0.032 0.000 0.898 435 Q HN 0.346 nan 8.270 nan 0.000 0.430 436 L N -0.757 120.444 121.223 -0.037 0.000 2.083 436 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 436 L C 1.989 178.841 176.870 -0.031 0.000 1.083 436 L CA 1.305 56.086 54.840 -0.098 0.000 0.752 436 L CB -0.381 41.517 42.059 -0.269 0.000 0.899 436 L HN 0.135 nan 8.230 nan 0.000 0.433 437 V N -1.331 118.623 119.914 0.066 0.000 2.323 437 V HA -0.253 3.866 4.120 -0.000 0.000 0.244 437 V C 2.598 178.786 176.094 0.156 0.000 1.041 437 V CA 2.013 64.433 62.300 0.199 0.000 1.025 437 V CB -0.684 31.268 31.823 0.216 0.000 0.656 437 V HN 0.641 nan 8.190 nan 0.000 0.451 438 T N -0.442 114.172 114.554 0.099 0.000 2.759 438 T HA -0.258 4.091 4.350 -0.000 0.000 0.269 438 T C 1.742 176.464 174.700 0.037 0.000 1.042 438 T CA 2.251 64.395 62.100 0.073 0.000 1.140 438 T CB -0.180 68.722 68.868 0.057 0.000 0.864 438 T HN 0.656 nan 8.240 nan 0.000 0.455 439 E N -0.987 119.228 120.200 0.026 0.000 2.107 439 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 439 E C 2.084 178.668 176.600 -0.027 0.000 0.982 439 E CA 1.118 57.511 56.400 -0.011 0.000 0.809 439 E CB -0.199 29.490 29.700 -0.018 0.000 0.756 439 E HN 0.669 nan 8.360 nan 0.000 0.459 440 H N 0.669 119.691 119.070 -0.080 0.000 2.353 440 H HA -0.024 4.531 4.556 -0.001 0.000 0.300 440 H C 1.896 177.143 175.328 -0.136 0.000 1.090 440 H CA 1.819 57.806 56.048 -0.100 0.000 1.327 440 H CB -0.108 29.641 29.762 -0.023 0.000 1.383 440 H HN 0.148 nan 8.280 nan 0.000 0.508 441 A N 0.404 123.184 122.820 -0.066 0.000 1.902 441 A HA -0.244 4.075 4.320 -0.000 0.000 0.217 441 A C 2.302 179.729 177.584 -0.261 0.000 1.181 441 A CA 1.837 53.776 52.037 -0.164 0.000 0.623 441 A CB -0.649 18.418 19.000 0.113 0.000 0.818 441 A HN 0.657 nan 8.150 nan 0.000 0.443 442 Q N -1.220 118.482 119.800 -0.162 0.000 2.061 442 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 442 Q C 2.081 177.941 176.000 -0.234 0.000 0.984 442 Q CA 1.558 57.265 55.803 -0.160 0.000 0.846 442 Q CB -0.341 28.336 28.738 -0.102 0.000 0.902 442 Q HN 0.536 nan 8.270 nan 0.000 0.421 443 L N 0.032 121.085 121.223 -0.283 0.000 2.083 443 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 443 L C 2.094 178.699 176.870 -0.441 0.000 1.083 443 L CA 1.335 55.972 54.840 -0.340 0.000 0.752 443 L CB -0.472 41.386 42.059 -0.334 0.000 0.899 443 L HN 0.035 nan 8.230 nan 0.000 0.433 444 V N -0.453 119.108 119.914 -0.588 0.000 2.287 444 V HA -0.377 3.743 4.120 -0.000 0.000 0.248 444 V C 3.048 178.879 176.094 -0.439 0.000 1.053 444 V CA 2.285 64.210 62.300 -0.626 0.000 1.027 444 V CB -1.311 29.904 31.823 -1.014 0.000 0.646 444 V HN 0.675 nan 8.190 nan 0.000 0.447 445 Q N -0.359 119.213 119.800 -0.381 0.000 2.077 445 Q HA -0.288 4.051 4.340 -0.000 0.000 0.206 445 Q C 2.062 177.943 176.000 -0.199 0.000 0.989 445 Q CA 2.670 58.328 55.803 -0.240 0.000 0.853 445 Q CB -0.955 27.675 28.738 -0.179 0.000 0.907 445 Q HN 0.739 nan 8.270 nan 0.000 0.418 446 I N -0.126 120.315 120.570 -0.215 0.000 2.163 446 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 446 I C 2.552 178.541 176.117 -0.212 0.000 1.085 446 I CA 1.608 62.792 61.300 -0.193 0.000 1.347 446 I CB -0.267 37.613 38.000 -0.200 0.000 1.044 446 I HN 0.386 nan 8.210 nan 0.000 0.408 447 I N 0.372 120.772 120.570 -0.284 0.000 2.226 447 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 447 I C 2.665 178.679 176.117 -0.171 0.000 1.100 447 I CA 1.217 62.334 61.300 -0.304 0.000 1.374 447 I CB -0.477 37.258 38.000 -0.442 0.000 1.057 447 I HN 0.214 nan 8.210 nan 0.000 0.413 448 K N 1.740 122.044 120.400 -0.161 0.000 2.063 448 K HA -0.211 4.108 4.320 -0.000 0.000 0.208 448 K C 1.857 178.417 176.600 -0.067 0.000 1.048 448 K CA 1.669 57.899 56.287 -0.094 0.000 0.928 448 K CB 0.024 32.458 32.500 -0.110 0.000 0.713 448 K HN 0.320 nan 8.250 nan 0.000 0.442 449 K N -0.559 119.790 120.400 -0.085 0.000 2.361 449 K HA -0.006 4.314 4.320 -0.000 0.000 0.196 449 K C 1.679 178.246 176.600 -0.055 0.000 1.039 449 K CA 1.248 57.498 56.287 -0.062 0.000 1.001 449 K CB 0.434 32.894 32.500 -0.067 0.000 0.795 449 K HN 0.322 nan 8.250 nan 0.000 0.495 450 T N -2.680 111.833 114.554 -0.069 0.000 2.971 450 T HA 0.102 4.451 4.350 -0.000 0.000 0.252 450 T C 0.315 174.997 174.700 -0.029 0.000 1.022 450 T CA -0.235 61.832 62.100 -0.056 0.000 0.980 450 T CB 0.325 69.144 68.868 -0.082 0.000 1.044 450 T HN -0.150 nan 8.240 nan 0.000 0.501 451 E N 1.662 121.850 120.200 -0.020 0.000 2.149 451 E HA 0.517 4.867 4.350 -0.000 0.000 0.255 451 E C 1.029 177.663 176.600 0.057 0.000 0.888 451 E CA -0.256 56.171 56.400 0.044 0.000 0.742 451 E CB 1.350 31.098 29.700 0.080 0.000 1.164 451 E HN 0.140 nan 8.360 nan 0.000 0.422 452 S N 3.323 119.051 115.700 0.047 0.000 2.353 452 S HA -0.181 4.289 4.470 -0.000 0.000 0.222 452 S C 1.115 175.746 174.600 0.051 0.000 1.035 452 S CA 1.625 59.848 58.200 0.037 0.000 1.025 452 S CB -0.075 63.141 63.200 0.027 0.000 0.902 452 S HN 0.569 nan 8.310 nan 0.000 0.440 453 D N 1.586 122.024 120.400 0.064 0.000 2.390 453 D HA 0.125 4.765 4.640 -0.000 0.000 0.235 453 D C 0.311 176.671 176.300 0.100 0.000 1.040 453 D CA 0.605 54.646 54.000 0.067 0.000 0.923 453 D CB -0.166 40.664 40.800 0.051 0.000 0.886 453 D HN 0.469 nan 8.370 nan 0.000 0.532 454 A N 0.855 123.743 122.820 0.114 0.000 2.910 454 A HA 0.556 4.875 4.320 -0.000 0.000 0.316 454 A C 0.594 178.237 177.584 0.099 0.000 1.493 454 A CA -0.495 51.626 52.037 0.139 0.000 1.150 454 A CB -0.039 19.051 19.000 0.150 0.000 1.159 454 A HN 0.109 nan 8.150 nan 0.000 0.526 455 A N 1.374 124.262 122.820 0.114 0.000 2.366 455 A HA 0.576 4.895 4.320 -0.000 0.000 0.249 455 A C -0.307 177.343 177.584 0.111 0.000 1.084 455 A CA -0.116 51.981 52.037 0.099 0.000 0.794 455 A CB 0.273 19.339 19.000 0.109 0.000 1.034 455 A HN 1.208 nan 8.150 nan 0.000 0.491 456 L N 1.477 122.756 121.223 0.094 0.000 2.356 456 L HA 0.304 4.644 4.340 -0.000 0.000 0.277 456 L C 0.171 177.123 176.870 0.136 0.000 0.996 456 L CA -0.422 54.491 54.840 0.122 0.000 0.822 456 L CB 1.332 43.453 42.059 0.102 0.000 1.256 456 L HN 0.857 nan 8.230 nan 0.000 0.413 457 H N 6.419 125.528 119.070 0.065 0.000 3.140 457 H HA 0.026 4.582 4.556 -0.001 0.000 0.316 457 H C -1.848 173.514 175.328 0.056 0.000 0.986 457 H CA -0.584 55.491 56.048 0.046 0.000 1.397 457 H CB 1.216 30.993 29.762 0.024 0.000 1.377 457 H HN 0.495 nan 8.280 nan 0.000 0.585 458 P HA -0.180 nan 4.420 nan 0.000 0.219 458 P C 1.767 179.178 177.300 0.184 0.000 1.146 458 P CA 0.623 63.740 63.100 0.028 0.000 0.808 458 P CB 0.199 31.849 31.700 -0.084 0.000 0.779 459 L N -0.872 120.614 121.223 0.438 0.000 2.056 459 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 459 L C 2.135 179.084 176.870 0.132 0.000 1.078 459 L CA 1.720 56.694 54.840 0.223 0.000 0.749 459 L CB -1.261 40.872 42.059 0.124 0.000 0.901 459 L HN -0.128 nan 8.230 nan 0.000 0.433 460 L N -1.270 120.069 121.223 0.192 0.000 2.141 460 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 460 L C 2.538 179.535 176.870 0.212 0.000 1.094 460 L CA 0.904 55.849 54.840 0.175 0.000 0.763 460 L CB -0.705 41.529 42.059 0.292 0.000 0.908 460 L HN 0.378 nan 8.230 nan 0.000 0.437 461 Q N 0.042 119.960 119.800 0.196 0.000 2.077 461 Q HA -0.223 4.117 4.340 -0.000 0.000 0.206 461 Q C 2.144 178.211 176.000 0.111 0.000 0.989 461 Q CA 1.521 57.418 55.803 0.158 0.000 0.853 461 Q CB -0.097 28.701 28.738 0.101 0.000 0.907 461 Q HN 0.426 nan 8.270 nan 0.000 0.418 462 E N 0.475 120.714 120.200 0.066 0.000 2.152 462 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 462 E C 2.020 178.604 176.600 -0.026 0.000 0.983 462 E CA 0.692 57.106 56.400 0.022 0.000 0.818 462 E CB -0.077 29.632 29.700 0.015 0.000 0.758 462 E HN 0.439 nan 8.360 nan 0.000 0.467 463 I N 0.007 120.540 120.570 -0.062 0.000 2.179 463 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 463 I C 2.125 178.121 176.117 -0.201 0.000 1.088 463 I CA 1.302 62.496 61.300 -0.176 0.000 1.357 463 I CB -0.334 37.533 38.000 -0.221 0.000 1.051 463 I HN 0.084 nan 8.210 nan 0.000 0.409 464 Y N 0.251 120.547 120.300 -0.007 0.000 2.373 464 Y HA -0.215 4.334 4.550 -0.001 0.000 0.293 464 Y C 2.614 178.487 175.900 -0.046 0.000 1.129 464 Y CA 0.585 58.660 58.100 -0.042 0.000 1.226 464 Y CB -0.198 38.232 38.460 -0.050 0.000 1.000 464 Y HN 0.096 nan 8.280 nan 0.000 0.549 465 R N 1.803 122.360 120.500 0.096 0.000 2.132 465 R HA -0.228 4.112 4.340 -0.000 0.000 0.233 465 R C 1.206 177.527 176.300 0.034 0.000 1.125 465 R CA 2.491 58.623 56.100 0.054 0.000 0.914 465 R CB -1.345 28.974 30.300 0.032 0.000 0.845 465 R HN 0.312 nan 8.270 nan 0.000 0.431 466 D N 0.274 120.676 120.400 0.003 0.000 2.460 466 D HA 0.281 4.920 4.640 -0.000 0.000 0.229 466 D C 0.625 176.955 176.300 0.049 0.000 1.170 466 D CA -0.095 53.921 54.000 0.027 0.000 0.827 466 D CB -0.220 40.602 40.800 0.038 0.000 0.973 466 D HN 0.321 nan 8.370 nan 0.000 0.496 467 M N 0.000 119.621 119.600 0.035 0.000 2.572 467 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 467 M CA 0.000 55.352 55.300 0.087 0.000 0.988 467 M CB 0.000 32.642 32.600 0.070 0.000 1.302 467 M HN 0.000 nan 8.290 nan 0.000 0.411