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 3g9w_1_B DATA FIRST_RESID 205 DATA SEQUENCE NVDSRDPVQL NLLYVQARDD ILNGSHPVSF EKACEFGGFQ AQIQFGPHVE DATA SEQUENCE HKHKPGFLDL KEFLPKEYIK QRGAEKRIFQ EHKNCGEMSE IEAKVKYVKL DATA SEQUENCE ARSLRTYGVS FFLVKEKMKG KNKLVPRLLG ITKDSVMRVD EKTKEVLQEW DATA SEQUENCE PLTTVKRWAA SPKSFTLDFG EYQESYYSVQ TTEGEQISQL IAGYIDIILK DATA SEQUENCE KKQS 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 205 N HA 0.000 nan 4.740 nan 0.000 0.220 205 N C 0.000 175.511 175.510 0.002 0.000 1.280 205 N CA 0.000 53.050 53.050 0.001 0.000 0.885 205 N CB 0.000 38.491 38.487 0.006 0.000 1.341 206 V N 1.586 121.498 119.914 -0.004 0.000 2.222 206 V HA 0.322 4.441 4.120 -0.001 0.000 0.253 206 V C -0.698 175.392 176.094 -0.005 0.000 1.210 206 V CA -0.212 62.087 62.300 -0.001 0.000 1.079 206 V CB -0.094 31.725 31.823 -0.007 0.000 1.265 206 V HN 0.123 nan 8.190 nan 0.000 0.494 207 D N 3.534 123.933 120.400 -0.001 0.000 2.264 207 D HA 0.270 4.910 4.640 -0.001 0.000 0.250 207 D C 1.185 177.481 176.300 -0.008 0.000 1.113 207 D CA 0.487 54.485 54.000 -0.005 0.000 0.871 207 D CB 2.079 42.878 40.800 -0.002 0.000 1.167 207 D HN 0.580 nan 8.370 nan 0.000 0.447 208 S N 3.247 118.940 115.700 -0.013 0.000 2.575 208 S HA 0.083 4.553 4.470 -0.001 0.000 0.215 208 S C 1.199 175.792 174.600 -0.012 0.000 0.966 208 S CA -0.134 58.056 58.200 -0.017 0.000 0.911 208 S CB 0.063 63.249 63.200 -0.023 0.000 0.780 208 S HN 0.462 nan 8.310 nan 0.000 0.514 209 R N 0.921 121.416 120.500 -0.008 0.000 2.388 209 R HA 0.251 4.590 4.340 -0.001 0.000 0.247 209 R C -0.612 175.686 176.300 -0.004 0.000 0.931 209 R CA 0.209 56.306 56.100 -0.006 0.000 1.082 209 R CB 0.133 30.430 30.300 -0.004 0.000 1.135 209 R HN 0.290 nan 8.270 nan 0.000 0.525 210 D N -0.156 120.242 120.400 -0.003 0.000 2.468 210 D HA 0.189 4.829 4.640 -0.001 0.000 0.272 210 D C -2.092 174.207 176.300 -0.001 0.000 1.221 210 D CA -2.273 51.727 54.000 -0.001 0.000 0.860 210 D CB 1.461 42.263 40.800 0.002 0.000 1.190 210 D HN -0.201 nan 8.370 nan 0.000 0.509 211 P HA -0.166 nan 4.420 nan 0.000 0.218 211 P C 1.489 178.788 177.300 -0.001 0.000 1.146 211 P CA 0.670 63.766 63.100 -0.008 0.000 0.820 211 P CB 0.540 32.234 31.700 -0.009 0.000 0.778 212 V N -0.600 119.316 119.914 0.002 0.000 2.346 212 V HA -0.218 3.902 4.120 -0.001 0.000 0.244 212 V C 2.658 178.759 176.094 0.011 0.000 1.037 212 V CA 1.847 64.151 62.300 0.006 0.000 1.029 212 V CB -1.238 30.588 31.823 0.004 0.000 0.663 212 V HN 0.091 nan 8.190 nan 0.000 0.454 213 Q N 0.317 120.123 119.800 0.011 0.000 2.084 213 Q HA -0.219 4.121 4.340 -0.001 0.000 0.202 213 Q C 1.979 177.993 176.000 0.024 0.000 0.978 213 Q CA 2.052 57.864 55.803 0.015 0.000 0.844 213 Q CB -0.632 28.114 28.738 0.012 0.000 0.898 213 Q HN 0.537 nan 8.270 nan 0.000 0.426 214 L N 0.622 121.857 121.223 0.020 0.000 2.046 214 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 214 L C 1.896 178.798 176.870 0.054 0.000 1.077 214 L CA 2.433 57.289 54.840 0.027 0.000 0.747 214 L CB -0.992 41.069 42.059 0.003 0.000 0.896 214 L HN 0.389 nan 8.230 nan 0.000 0.432 215 N N -0.771 117.956 118.700 0.045 0.000 2.166 215 N HA -0.199 4.541 4.740 -0.001 0.000 0.186 215 N C 1.808 177.373 175.510 0.091 0.000 1.019 215 N CA 1.741 54.841 53.050 0.083 0.000 0.856 215 N CB -0.261 38.255 38.487 0.048 0.000 0.993 215 N HN 0.462 nan 8.380 nan 0.000 0.426 216 L N 0.065 121.316 121.223 0.047 0.000 2.017 216 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 216 L C 2.222 179.110 176.870 0.030 0.000 1.073 216 L CA 0.972 55.826 54.840 0.024 0.000 0.745 216 L CB -0.644 41.425 42.059 0.016 0.000 0.894 216 L HN 0.277 nan 8.230 nan 0.000 0.432 217 L N -1.352 119.905 121.223 0.058 0.000 2.042 217 L HA -0.282 4.058 4.340 -0.001 0.000 0.210 217 L C 2.719 179.648 176.870 0.097 0.000 1.076 217 L CA 1.489 56.376 54.840 0.078 0.000 0.749 217 L CB -0.848 41.264 42.059 0.089 0.000 0.893 217 L HN 0.240 nan 8.230 nan 0.000 0.432 218 Y N 0.748 121.037 120.300 -0.020 0.000 2.145 218 Y HA -0.226 4.321 4.550 -0.006 0.000 0.286 218 Y C 2.420 178.245 175.900 -0.125 0.000 1.145 218 Y CA 1.598 59.652 58.100 -0.077 0.000 1.148 218 Y CB -0.612 37.770 38.460 -0.130 0.000 0.981 218 Y HN -0.167 nan 8.280 nan 0.000 0.507 219 V N 0.771 120.503 119.914 -0.303 0.000 2.332 219 V HA -0.335 3.785 4.120 -0.001 0.000 0.248 219 V C 2.418 178.341 176.094 -0.285 0.000 1.055 219 V CA 2.280 64.342 62.300 -0.397 0.000 1.038 219 V CB -0.912 30.804 31.823 -0.178 0.000 0.651 219 V HN 0.433 nan 8.190 nan 0.000 0.450 220 Q N 0.552 120.266 119.800 -0.144 0.000 2.046 220 Q HA -0.118 4.222 4.340 -0.001 0.000 0.200 220 Q C 2.134 178.096 176.000 -0.063 0.000 0.975 220 Q CA 2.294 58.047 55.803 -0.082 0.000 0.836 220 Q CB -0.612 28.112 28.738 -0.024 0.000 0.896 220 Q HN 0.571 nan 8.270 nan 0.000 0.428 221 A N 0.673 123.487 122.820 -0.010 0.000 1.898 221 A HA -0.180 4.139 4.320 -0.001 0.000 0.216 221 A C 2.195 179.800 177.584 0.036 0.000 1.181 221 A CA 1.556 53.657 52.037 0.105 0.000 0.620 221 A CB -0.704 18.459 19.000 0.271 0.000 0.819 221 A HN 0.424 nan 8.150 nan 0.000 0.442 222 R N -0.281 120.120 120.500 -0.165 0.000 2.080 222 R HA -0.195 4.145 4.340 -0.001 0.000 0.236 222 R C 1.476 177.660 176.300 -0.193 0.000 1.137 222 R CA 2.088 58.021 56.100 -0.278 0.000 0.943 222 R CB -0.473 29.296 30.300 -0.886 0.000 0.846 222 R HN 0.442 nan 8.270 nan 0.000 0.431 223 D N 0.601 120.872 120.400 -0.215 0.000 2.117 223 D HA -0.147 4.493 4.640 -0.001 0.000 0.197 223 D C 1.538 177.782 176.300 -0.094 0.000 0.987 223 D CA 1.239 55.148 54.000 -0.150 0.000 0.829 223 D CB -0.462 40.254 40.800 -0.142 0.000 0.961 223 D HN 0.262 nan 8.370 nan 0.000 0.460 224 D N 0.015 120.375 120.400 -0.066 0.000 2.149 224 D HA -0.092 4.547 4.640 -0.001 0.000 0.198 224 D C 2.229 178.519 176.300 -0.016 0.000 0.990 224 D CA 0.467 54.452 54.000 -0.024 0.000 0.839 224 D CB -0.169 40.638 40.800 0.011 0.000 0.948 224 D HN 0.278 nan 8.370 nan 0.000 0.460 225 I N 0.156 120.687 120.570 -0.064 0.000 2.233 225 I HA -0.178 3.991 4.170 -0.001 0.000 0.243 225 I C 2.365 178.436 176.117 -0.077 0.000 1.093 225 I CA 0.498 61.715 61.300 -0.139 0.000 1.380 225 I CB -0.021 37.773 38.000 -0.343 0.000 1.067 225 I HN -0.041 nan 8.210 nan 0.000 0.413 226 L N 1.178 122.362 121.223 -0.066 0.000 2.083 226 L HA -0.204 4.135 4.340 -0.001 0.000 0.209 226 L C 1.865 178.708 176.870 -0.045 0.000 1.083 226 L CA 1.533 56.345 54.840 -0.046 0.000 0.752 226 L CB -0.715 41.297 42.059 -0.078 0.000 0.899 226 L HN 0.497 nan 8.230 nan 0.000 0.433 227 N N -0.443 118.225 118.700 -0.055 0.000 2.336 227 N HA 0.052 4.792 4.740 -0.001 0.000 0.189 227 N C 1.164 176.646 175.510 -0.047 0.000 1.113 227 N CA 0.712 53.732 53.050 -0.051 0.000 0.858 227 N CB 0.467 38.921 38.487 -0.055 0.000 0.970 227 N HN 0.217 nan 8.380 nan 0.000 0.471 228 G N -0.854 107.921 108.800 -0.042 0.000 2.179 228 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.260 228 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.260 228 G C 1.080 175.972 174.900 -0.014 0.000 0.977 228 G CA 0.491 45.567 45.100 -0.040 0.000 0.641 228 G HN 0.350 nan 8.290 nan 0.000 0.533 229 S N -0.816 114.880 115.700 -0.007 0.000 2.399 229 S HA -0.047 4.423 4.470 -0.001 0.000 0.231 229 S C 0.976 175.638 174.600 0.104 0.000 1.022 229 S CA 1.277 59.483 58.200 0.009 0.000 0.983 229 S CB -0.114 63.069 63.200 -0.028 0.000 0.803 229 S HN 0.818 nan 8.310 nan 0.000 0.480 230 H N 1.794 120.849 119.070 -0.024 0.000 2.683 230 H HA 0.304 4.859 4.556 -0.001 0.000 0.270 230 H C -3.092 172.225 175.328 -0.017 0.000 1.201 230 H CA -2.797 53.256 56.048 0.007 0.000 1.277 230 H CB 0.647 30.396 29.762 -0.020 0.000 1.400 230 H HN 0.082 nan 8.280 nan 0.000 0.504 231 P HA -0.029 nan 4.420 nan 0.000 0.271 231 P C -0.711 176.536 177.300 -0.089 0.000 1.220 231 P CA -0.057 62.996 63.100 -0.079 0.000 0.768 231 P CB 1.257 32.802 31.700 -0.258 0.000 0.848 232 V N -0.110 119.786 119.914 -0.030 0.000 3.160 232 V HA 0.766 4.886 4.120 -0.001 0.000 0.310 232 V C -0.013 176.176 176.094 0.158 0.000 1.181 232 V CA -1.114 61.196 62.300 0.017 0.000 1.047 232 V CB 1.588 33.406 31.823 -0.009 0.000 1.068 232 V HN 0.557 nan 8.190 nan 0.000 0.441 233 S N 0.850 116.604 115.700 0.090 0.000 2.600 233 S HA 0.343 4.812 4.470 -0.001 0.000 0.265 233 S C 0.736 175.244 174.600 -0.152 0.000 1.325 233 S CA 0.288 58.527 58.200 0.064 0.000 1.002 233 S CB 0.484 63.694 63.200 0.017 0.000 0.921 233 S HN 1.208 nan 8.310 nan 0.000 0.554 234 F N 1.835 121.429 119.950 -0.593 0.000 2.091 234 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 234 F C 2.044 177.562 175.800 -0.470 0.000 1.103 234 F CA 2.230 59.619 58.000 -1.019 0.000 1.228 234 F CB -0.930 37.651 39.000 -0.697 0.000 0.984 234 F HN 0.723 nan 8.300 nan 0.000 0.477 235 E N 0.382 120.349 120.200 -0.389 0.000 2.077 235 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 235 E C 2.143 178.531 176.600 -0.354 0.000 0.989 235 E CA 1.412 57.566 56.400 -0.409 0.000 0.800 235 E CB -0.248 29.336 29.700 -0.192 0.000 0.746 235 E HN 0.194 nan 8.360 nan 0.000 0.452 236 K N 0.329 120.590 120.400 -0.232 0.000 2.057 236 K HA 0.004 4.324 4.320 -0.001 0.000 0.207 236 K C 2.118 178.669 176.600 -0.082 0.000 1.049 236 K CA 1.165 57.339 56.287 -0.189 0.000 0.931 236 K CB -0.598 31.882 32.500 -0.034 0.000 0.714 236 K HN 0.167 nan 8.250 nan 0.000 0.440 237 A N 0.927 123.722 122.820 -0.043 0.000 1.917 237 A HA -0.223 4.097 4.320 -0.001 0.000 0.219 237 A C 2.621 180.190 177.584 -0.026 0.000 1.182 237 A CA 1.941 54.021 52.037 0.072 0.000 0.633 237 A CB -1.018 18.004 19.000 0.037 0.000 0.819 237 A HN 0.398 nan 8.150 nan 0.000 0.448 238 C N -1.087 118.040 119.300 -0.288 0.000 2.446 238 C HA 0.012 4.472 4.460 -0.001 0.000 0.279 238 C C 2.577 177.419 174.990 -0.247 0.000 1.366 238 C CA 0.835 59.670 59.018 -0.305 0.000 1.763 238 C CB -1.166 26.255 27.740 -0.532 0.000 1.929 238 C HN 0.677 nan 8.230 nan 0.000 0.509 239 E N 0.239 120.255 120.200 -0.306 0.000 2.047 239 E HA -0.138 4.212 4.350 -0.001 0.000 0.191 239 E C 1.776 178.166 176.600 -0.351 0.000 0.987 239 E CA 1.255 57.409 56.400 -0.410 0.000 0.799 239 E CB -0.206 29.201 29.700 -0.489 0.000 0.752 239 E HN 0.681 nan 8.360 nan 0.000 0.449 240 F N 0.596 120.475 119.950 -0.117 0.000 2.069 240 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 240 F C 2.546 178.498 175.800 0.253 0.000 1.113 240 F CA 1.084 59.070 58.000 -0.024 0.000 1.214 240 F CB -0.710 38.175 39.000 -0.192 0.000 0.978 240 F HN 0.123 nan 8.300 nan 0.000 0.474 241 G N -0.157 108.845 108.800 0.337 0.000 2.469 241 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.220 241 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.220 241 G C 1.961 176.978 174.900 0.195 0.000 1.136 241 G CA 0.967 46.262 45.100 0.325 0.000 0.759 241 G HN 0.523 nan 8.290 nan 0.000 0.562 242 G N 0.394 109.190 108.800 -0.008 0.000 2.446 242 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.217 242 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.217 242 G C 1.662 176.546 174.900 -0.027 0.000 1.168 242 G CA 0.794 45.828 45.100 -0.111 0.000 0.771 242 G HN 0.438 nan 8.290 nan 0.000 0.551 243 F N 0.411 120.459 119.950 0.162 0.000 2.146 243 F HA -0.047 4.480 4.527 0.001 0.000 0.298 243 F C 2.986 178.903 175.800 0.195 0.000 1.096 243 F CA 1.328 59.450 58.000 0.203 0.000 1.275 243 F CB -0.114 39.083 39.000 0.327 0.000 1.008 243 F HN 0.150 nan 8.300 nan 0.000 0.480 244 Q N 0.612 120.706 119.800 0.490 0.000 2.096 244 Q HA -0.234 4.106 4.340 -0.001 0.000 0.204 244 Q C 2.349 178.459 176.000 0.184 0.000 0.982 244 Q CA 1.574 57.575 55.803 0.330 0.000 0.850 244 Q CB -0.223 28.739 28.738 0.373 0.000 0.901 244 Q HN 0.418 nan 8.270 nan 0.000 0.422 245 A N 0.382 123.290 122.820 0.146 0.000 1.877 245 A HA -0.272 4.048 4.320 -0.001 0.000 0.216 245 A C 1.959 179.371 177.584 -0.287 0.000 1.186 245 A CA 1.746 53.689 52.037 -0.157 0.000 0.620 245 A CB -0.766 17.958 19.000 -0.461 0.000 0.822 245 A HN 0.476 nan 8.150 nan 0.000 0.443 246 Q N -0.003 119.718 119.800 -0.131 0.000 2.135 246 Q HA -0.123 4.217 4.340 -0.001 0.000 0.204 246 Q C 1.725 177.771 176.000 0.077 0.000 0.981 246 Q CA 1.947 57.839 55.803 0.148 0.000 0.856 246 Q CB -0.455 28.450 28.738 0.278 0.000 0.902 246 Q HN 0.715 nan 8.270 nan 0.000 0.425 247 I N -0.262 120.307 120.570 -0.002 0.000 2.202 247 I HA -0.289 3.880 4.170 -0.001 0.000 0.242 247 I C 2.320 178.368 176.117 -0.114 0.000 1.091 247 I CA 1.435 62.683 61.300 -0.086 0.000 1.368 247 I CB -0.219 37.663 38.000 -0.196 0.000 1.058 247 I HN 0.302 nan 8.210 nan 0.000 0.410 248 Q N -0.370 119.283 119.800 -0.244 0.000 2.187 248 Q HA -0.029 4.311 4.340 -0.001 0.000 0.199 248 Q C 1.688 177.510 176.000 -0.297 0.000 0.957 248 Q CA 1.292 56.861 55.803 -0.390 0.000 0.857 248 Q CB 0.170 28.499 28.738 -0.681 0.000 0.929 248 Q HN 0.513 nan 8.270 nan 0.000 0.453 249 F N -0.852 119.187 119.950 0.147 0.000 2.727 249 F HA 0.334 4.863 4.527 0.002 0.000 0.302 249 F C 1.242 177.156 175.800 0.190 0.000 1.107 249 F CA -0.054 58.056 58.000 0.182 0.000 1.277 249 F CB 0.891 39.980 39.000 0.148 0.000 1.079 249 F HN 0.079 nan 8.300 nan 0.000 0.594 250 G N 0.965 109.944 108.800 0.298 0.000 2.681 250 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.220 250 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.220 250 G C -2.869 172.252 174.900 0.369 0.000 1.353 250 G CA -1.438 43.820 45.100 0.263 0.000 0.872 250 G HN -0.054 nan 8.290 nan 0.000 0.557 251 P HA 0.192 nan 4.420 nan 0.000 0.267 251 P C 0.064 177.453 177.300 0.148 0.000 1.201 251 P CA 0.342 63.560 63.100 0.196 0.000 0.775 251 P CB 0.208 31.976 31.700 0.113 0.000 0.854 252 H N 2.021 120.927 119.070 -0.274 0.000 2.886 252 H HA 0.202 4.758 4.556 -0.001 0.000 0.329 252 H C -0.697 174.579 175.328 -0.087 0.000 1.044 252 H CA 0.407 56.167 56.048 -0.480 0.000 1.456 252 H CB 0.033 29.350 29.762 -0.742 0.000 1.464 252 H HN -0.019 nan 8.280 nan 0.000 0.573 253 V N 6.726 126.381 119.914 -0.432 0.000 2.326 253 V HA 0.037 4.157 4.120 -0.001 0.000 0.281 253 V C 1.341 176.934 176.094 -0.834 0.000 1.015 253 V CA -0.419 61.541 62.300 -0.565 0.000 0.823 253 V CB 1.101 32.572 31.823 -0.587 0.000 1.009 253 V HN 0.968 nan 8.190 nan 0.000 0.436 254 E N 3.509 123.392 120.200 -0.528 0.000 2.070 254 E HA -0.275 4.075 4.350 -0.001 0.000 0.197 254 E C 1.759 178.170 176.600 -0.315 0.000 1.004 254 E CA 2.392 58.572 56.400 -0.368 0.000 0.805 254 E CB 0.024 29.662 29.700 -0.105 0.000 0.744 254 E HN 1.031 nan 8.360 nan 0.000 0.451 255 H N -1.476 117.388 119.070 -0.344 0.000 2.556 255 H HA 0.162 4.718 4.556 -0.000 0.000 0.268 255 H C 1.841 176.965 175.328 -0.340 0.000 0.996 255 H CA 0.867 56.750 56.048 -0.275 0.000 1.157 255 H CB 0.246 29.890 29.762 -0.197 0.000 1.355 255 H HN -0.001 nan 8.280 nan 0.000 0.597 256 K N 0.346 120.215 120.400 -0.886 0.000 2.362 256 K HA 0.037 4.356 4.320 -0.001 0.000 0.203 256 K C -0.204 175.783 176.600 -1.022 0.000 1.198 256 K CA -0.076 55.639 56.287 -0.954 0.000 0.908 256 K CB 0.492 32.284 32.500 -1.181 0.000 1.236 256 K HN 0.461 nan 8.250 nan 0.000 0.487 257 H N 2.533 120.978 119.070 -1.041 0.000 2.882 257 H HA 0.134 4.690 4.556 -0.000 0.000 0.258 257 H C -0.782 173.752 175.328 -1.324 0.000 1.579 257 H CA -0.415 54.819 56.048 -1.356 0.000 1.340 257 H CB 0.306 29.342 29.762 -1.210 0.000 1.645 257 H HN 0.116 nan 8.280 nan 0.000 0.541 258 K N 0.927 120.940 120.400 -0.644 0.000 2.433 258 K HA 0.519 4.838 4.320 -0.001 0.000 0.252 258 K C -3.279 173.428 176.600 0.178 0.000 1.015 258 K CA -2.707 53.408 56.287 -0.287 0.000 0.860 258 K CB 1.144 33.554 32.500 -0.150 0.000 1.359 258 K HN -0.033 nan 8.250 nan 0.000 0.452 259 P HA -0.130 nan 4.420 nan 0.000 0.261 259 P C 0.596 178.027 177.300 0.219 0.000 1.158 259 P CA 2.105 65.379 63.100 0.290 0.000 0.758 259 P CB 0.172 31.980 31.700 0.181 0.000 0.763 260 G N 2.398 111.328 108.800 0.216 0.000 2.313 260 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.215 260 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.215 260 G C 0.866 175.873 174.900 0.178 0.000 1.023 260 G CA 0.183 45.376 45.100 0.155 0.000 0.626 260 G HN 0.495 nan 8.290 nan 0.000 0.503 261 F N 1.834 121.859 119.950 0.125 0.000 2.102 261 F HA 0.362 4.888 4.527 -0.001 0.000 0.298 261 F C 1.331 177.181 175.800 0.084 0.000 1.105 261 F CA 1.271 59.328 58.000 0.095 0.000 1.239 261 F CB -0.064 39.013 39.000 0.127 0.000 0.991 261 F HN 0.168 nan 8.300 nan 0.000 0.474 262 L N 1.066 122.377 121.223 0.146 0.000 2.350 262 L HA 0.139 4.478 4.340 -0.001 0.000 0.275 262 L C -0.327 176.553 176.870 0.017 0.000 1.099 262 L CA -0.617 54.204 54.840 -0.031 0.000 0.808 262 L CB 0.440 42.390 42.059 -0.181 0.000 1.149 262 L HN -0.073 nan 8.230 nan 0.000 0.442 263 D N 2.991 123.443 120.400 0.087 0.000 2.435 263 D HA 0.110 4.750 4.640 -0.001 0.000 0.230 263 D C 1.150 177.581 176.300 0.219 0.000 1.215 263 D CA 0.055 54.133 54.000 0.129 0.000 0.947 263 D CB 0.682 41.555 40.800 0.123 0.000 1.048 263 D HN 0.408 nan 8.370 nan 0.000 0.512 264 L N 3.247 124.561 121.223 0.152 0.000 2.197 264 L HA -0.242 4.097 4.340 -0.001 0.000 0.215 264 L C 2.426 179.419 176.870 0.205 0.000 1.095 264 L CA 1.280 56.224 54.840 0.174 0.000 0.764 264 L CB -0.368 41.758 42.059 0.113 0.000 0.897 264 L HN 0.465 nan 8.230 nan 0.000 0.436 265 K N -0.869 119.620 120.400 0.148 0.000 2.439 265 K HA -0.123 4.197 4.320 -0.001 0.000 0.197 265 K C 1.315 177.963 176.600 0.081 0.000 1.041 265 K CA 0.825 57.172 56.287 0.101 0.000 0.970 265 K CB -0.017 32.519 32.500 0.060 0.000 0.773 265 K HN 0.215 nan 8.250 nan 0.000 0.479 266 E N 0.151 120.425 120.200 0.123 0.000 2.435 266 E HA -0.009 4.341 4.350 -0.001 0.000 0.195 266 E C 0.586 177.044 176.600 -0.236 0.000 1.029 266 E CA 0.654 57.027 56.400 -0.045 0.000 0.865 266 E CB 0.038 29.715 29.700 -0.039 0.000 0.833 266 E HN 0.445 nan 8.360 nan 0.000 0.510 267 F N -0.663 119.315 119.950 0.046 0.000 2.746 267 F HA 0.290 4.818 4.527 0.002 0.000 0.320 267 F C 0.552 176.398 175.800 0.076 0.000 1.097 267 F CA -0.024 58.011 58.000 0.059 0.000 1.195 267 F CB 1.014 40.044 39.000 0.050 0.000 1.056 267 F HN -0.210 nan 8.300 nan 0.000 0.562 268 L N 0.024 121.374 121.223 0.212 0.000 2.424 268 L HA 0.498 4.838 4.340 -0.001 0.000 0.258 268 L C -2.602 174.352 176.870 0.139 0.000 0.995 268 L CA -2.272 52.690 54.840 0.203 0.000 0.821 268 L CB 2.274 44.480 42.059 0.245 0.000 1.383 268 L HN -0.321 nan 8.230 nan 0.000 0.410 269 P HA 0.018 nan 4.420 nan 0.000 0.267 269 P C 0.215 177.506 177.300 -0.016 0.000 1.200 269 P CA -0.253 62.871 63.100 0.039 0.000 0.772 269 P CB 0.695 32.410 31.700 0.026 0.000 0.855 270 K N 3.165 123.530 120.400 -0.059 0.000 2.077 270 K HA -0.271 4.049 4.320 -0.001 0.000 0.213 270 K C 1.376 177.911 176.600 -0.110 0.000 1.051 270 K CA 2.252 58.501 56.287 -0.063 0.000 0.929 270 K CB -0.147 32.312 32.500 -0.070 0.000 0.715 270 K HN 0.562 nan 8.250 nan 0.000 0.451 271 E N -1.191 118.850 120.200 -0.263 0.000 2.333 271 E HA -0.201 4.149 4.350 -0.001 0.000 0.198 271 E C 1.028 177.431 176.600 -0.329 0.000 1.007 271 E CA 1.173 57.342 56.400 -0.386 0.000 0.845 271 E CB -0.191 29.123 29.700 -0.644 0.000 0.766 271 E HN 0.609 nan 8.360 nan 0.000 0.507 272 Y N -0.154 120.188 120.300 0.071 0.000 2.453 272 Y HA 0.305 4.854 4.550 -0.001 0.000 0.247 272 Y C 1.921 177.892 175.900 0.119 0.000 1.124 272 Y CA -0.682 57.492 58.100 0.123 0.000 1.243 272 Y CB 0.373 39.004 38.460 0.285 0.000 1.213 272 Y HN -0.087 nan 8.280 nan 0.000 0.523 273 I N 0.705 121.389 120.570 0.189 0.000 2.248 273 I HA -0.339 3.831 4.170 -0.001 0.000 0.248 273 I C 1.583 177.769 176.117 0.114 0.000 1.107 273 I CA 1.853 63.239 61.300 0.143 0.000 1.373 273 I CB -0.152 37.901 38.000 0.088 0.000 1.055 273 I HN 0.116 nan 8.210 nan 0.000 0.418 274 K N 0.180 120.629 120.400 0.082 0.000 2.397 274 K HA 0.084 4.404 4.320 -0.001 0.000 0.202 274 K C 0.500 177.118 176.600 0.030 0.000 1.022 274 K CA -0.183 56.134 56.287 0.050 0.000 1.141 274 K CB 0.275 32.790 32.500 0.025 0.000 0.857 274 K HN 0.232 nan 8.250 nan 0.000 0.514 275 Q N 1.766 121.588 119.800 0.037 0.000 2.293 275 Q HA 0.082 4.421 4.340 -0.001 0.000 0.251 275 Q C -0.362 175.598 176.000 -0.066 0.000 0.930 275 Q CA -0.510 55.240 55.803 -0.089 0.000 0.893 275 Q CB 0.863 29.422 28.738 -0.299 0.000 1.215 275 Q HN 0.062 nan 8.270 nan 0.000 0.425 276 R N 2.487 122.923 120.500 -0.105 0.000 2.486 276 R HA 0.025 4.364 4.340 -0.001 0.000 0.303 276 R C 0.368 176.696 176.300 0.047 0.000 0.958 276 R CA 1.355 57.438 56.100 -0.028 0.000 1.077 276 R CB -0.454 29.821 30.300 -0.041 0.000 0.921 276 R HN 0.982 nan 8.270 nan 0.000 0.406 277 G N 2.582 111.438 108.800 0.094 0.000 2.160 277 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.251 277 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.251 277 G C 0.726 175.748 174.900 0.204 0.000 1.008 277 G CA 0.455 45.634 45.100 0.132 0.000 0.724 277 G HN 0.858 nan 8.290 nan 0.000 0.514 278 A N -0.134 122.836 122.820 0.250 0.000 1.858 278 A HA 0.067 4.387 4.320 -0.001 0.000 0.216 278 A C 2.012 179.619 177.584 0.039 0.000 1.190 278 A CA 2.298 54.494 52.037 0.265 0.000 0.617 278 A CB -0.387 18.799 19.000 0.310 0.000 0.827 278 A HN 0.749 nan 8.150 nan 0.000 0.443 279 E N -0.274 119.936 120.200 0.017 0.000 2.077 279 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 279 E C 2.072 178.625 176.600 -0.078 0.000 0.989 279 E CA 1.491 57.824 56.400 -0.112 0.000 0.800 279 E CB -0.121 29.568 29.700 -0.018 0.000 0.746 279 E HN 0.615 nan 8.360 nan 0.000 0.452 280 K N 0.463 120.904 120.400 0.068 0.000 2.057 280 K HA -0.185 4.134 4.320 -0.001 0.000 0.207 280 K C 2.297 178.922 176.600 0.040 0.000 1.049 280 K CA 1.191 57.549 56.287 0.118 0.000 0.931 280 K CB -0.019 32.542 32.500 0.102 0.000 0.714 280 K HN -0.001 nan 8.250 nan 0.000 0.440 281 R N 0.423 120.909 120.500 -0.024 0.000 2.081 281 R HA -0.068 4.271 4.340 -0.001 0.000 0.235 281 R C 2.376 178.580 176.300 -0.161 0.000 1.131 281 R CA 1.686 57.723 56.100 -0.105 0.000 0.960 281 R CB -0.317 29.870 30.300 -0.188 0.000 0.856 281 R HN 0.289 nan 8.270 nan 0.000 0.436 282 I N 0.010 120.451 120.570 -0.215 0.000 2.208 282 I HA -0.298 3.872 4.170 -0.001 0.000 0.245 282 I C 1.813 177.814 176.117 -0.193 0.000 1.097 282 I CA 1.344 62.482 61.300 -0.270 0.000 1.363 282 I CB -0.257 37.510 38.000 -0.388 0.000 1.051 282 I HN 0.075 nan 8.210 nan 0.000 0.413 283 F N 0.694 120.611 119.950 -0.055 0.000 2.234 283 F HA -0.191 4.335 4.527 -0.001 0.000 0.299 283 F C 2.634 178.281 175.800 -0.256 0.000 1.087 283 F CA 1.121 59.066 58.000 -0.092 0.000 1.340 283 F CB -0.869 38.133 39.000 0.003 0.000 1.031 283 F HN 0.095 nan 8.300 nan 0.000 0.500 284 Q N 0.726 120.519 119.800 -0.011 0.000 2.079 284 Q HA -0.161 4.179 4.340 -0.001 0.000 0.200 284 Q C 1.962 177.883 176.000 -0.131 0.000 0.974 284 Q CA 1.711 57.459 55.803 -0.092 0.000 0.840 284 Q CB -0.250 28.446 28.738 -0.069 0.000 0.898 284 Q HN 0.254 nan 8.270 nan 0.000 0.430 285 E N -0.701 119.416 120.200 -0.139 0.000 2.106 285 E HA -0.200 4.150 4.350 -0.001 0.000 0.192 285 E C 1.926 178.444 176.600 -0.136 0.000 0.984 285 E CA 1.146 57.427 56.400 -0.198 0.000 0.806 285 E CB -0.478 29.053 29.700 -0.282 0.000 0.750 285 E HN 0.668 nan 8.360 nan 0.000 0.458 286 H N 1.114 120.079 119.070 -0.175 0.000 2.319 286 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 286 H C 2.305 177.568 175.328 -0.108 0.000 1.092 286 H CA 1.737 57.734 56.048 -0.085 0.000 1.302 286 H CB 0.262 30.063 29.762 0.065 0.000 1.373 286 H HN -0.015 nan 8.280 nan 0.000 0.497 287 K N 0.261 120.473 120.400 -0.313 0.000 2.063 287 K HA -0.169 4.150 4.320 -0.001 0.000 0.208 287 K C 1.846 178.380 176.600 -0.111 0.000 1.048 287 K CA 1.691 57.799 56.287 -0.299 0.000 0.928 287 K CB 0.031 32.319 32.500 -0.354 0.000 0.713 287 K HN 0.278 nan 8.250 nan 0.000 0.442 288 N N 0.427 119.067 118.700 -0.101 0.000 2.348 288 N HA -0.150 4.590 4.740 -0.001 0.000 0.185 288 N C 1.364 176.866 175.510 -0.013 0.000 1.019 288 N CA 1.051 54.062 53.050 -0.064 0.000 0.880 288 N CB -0.451 37.977 38.487 -0.098 0.000 0.965 288 N HN 0.275 nan 8.380 nan 0.000 0.437 289 C N -0.530 118.781 119.300 0.020 0.000 2.472 289 C HA 0.219 4.679 4.460 -0.001 0.000 0.278 289 C C 1.939 176.984 174.990 0.091 0.000 1.447 289 C CA 0.213 59.293 59.018 0.104 0.000 1.773 289 C CB -1.595 26.263 27.740 0.196 0.000 1.793 289 C HN 0.619 nan 8.230 nan 0.000 0.544 290 G N 1.357 110.188 108.800 0.052 0.000 2.660 290 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.321 290 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.321 290 G C 0.493 175.432 174.900 0.065 0.000 1.246 290 G CA 0.877 46.004 45.100 0.045 0.000 1.000 290 G HN 0.472 nan 8.290 nan 0.000 0.550 291 E N 0.812 121.048 120.200 0.060 0.000 2.451 291 E HA 0.223 4.573 4.350 -0.001 0.000 0.194 291 E C 1.339 177.980 176.600 0.069 0.000 1.027 291 E CA -0.289 56.149 56.400 0.063 0.000 0.914 291 E CB 0.044 29.770 29.700 0.045 0.000 1.054 291 E HN 0.588 nan 8.360 nan 0.000 0.461 292 M N 2.340 121.990 119.600 0.083 0.000 2.226 292 M HA -0.085 4.394 4.480 -0.001 0.000 0.352 292 M C 0.479 176.823 176.300 0.074 0.000 1.226 292 M CA 0.350 55.700 55.300 0.083 0.000 0.943 292 M CB 0.461 33.135 32.600 0.123 0.000 1.805 292 M HN 0.013 nan 8.290 nan 0.000 0.465 293 S N 2.946 118.673 115.700 0.044 0.000 2.600 293 S HA 0.074 4.544 4.470 -0.001 0.000 0.265 293 S C 0.809 175.416 174.600 0.011 0.000 1.325 293 S CA -0.142 58.075 58.200 0.028 0.000 1.002 293 S CB 1.261 64.468 63.200 0.011 0.000 0.921 293 S HN 0.910 nan 8.310 nan 0.000 0.554 294 E N 0.359 120.557 120.200 -0.003 0.000 2.097 294 E HA -0.193 4.156 4.350 -0.001 0.000 0.196 294 E C 1.563 178.106 176.600 -0.095 0.000 1.000 294 E CA 1.532 57.903 56.400 -0.048 0.000 0.804 294 E CB -0.145 29.527 29.700 -0.047 0.000 0.740 294 E HN 0.718 nan 8.360 nan 0.000 0.454 295 I N 1.299 121.828 120.570 -0.069 0.000 2.179 295 I HA -0.227 3.943 4.170 -0.001 0.000 0.242 295 I C 2.513 178.578 176.117 -0.086 0.000 1.088 295 I CA 1.475 62.728 61.300 -0.079 0.000 1.357 295 I CB -1.222 36.751 38.000 -0.046 0.000 1.051 295 I HN 0.339 nan 8.210 nan 0.000 0.409 296 E N 0.842 121.006 120.200 -0.059 0.000 2.110 296 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 296 E C 2.262 178.795 176.600 -0.112 0.000 0.988 296 E CA 1.221 57.583 56.400 -0.063 0.000 0.804 296 E CB 0.158 29.844 29.700 -0.024 0.000 0.745 296 E HN 0.435 nan 8.360 nan 0.000 0.458 297 A N 1.289 124.054 122.820 -0.093 0.000 1.902 297 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 297 A C 2.018 179.449 177.584 -0.256 0.000 1.181 297 A CA 1.534 53.496 52.037 -0.124 0.000 0.623 297 A CB -0.280 18.739 19.000 0.032 0.000 0.818 297 A HN 0.109 nan 8.150 nan 0.000 0.443 298 K N -0.515 119.725 120.400 -0.267 0.000 2.057 298 K HA -0.059 4.260 4.320 -0.001 0.000 0.207 298 K C 1.876 178.399 176.600 -0.128 0.000 1.049 298 K CA 1.354 57.447 56.287 -0.324 0.000 0.931 298 K CB -0.340 31.936 32.500 -0.373 0.000 0.714 298 K HN 0.289 nan 8.250 nan 0.000 0.440 299 V N 1.828 121.667 119.914 -0.126 0.000 2.287 299 V HA -0.281 3.839 4.120 -0.001 0.000 0.248 299 V C 2.050 178.067 176.094 -0.128 0.000 1.053 299 V CA 1.766 64.013 62.300 -0.088 0.000 1.027 299 V CB -0.344 31.431 31.823 -0.081 0.000 0.646 299 V HN 0.295 nan 8.190 nan 0.000 0.447 300 K N -1.338 118.895 120.400 -0.278 0.000 2.097 300 K HA -0.173 4.146 4.320 -0.001 0.000 0.205 300 K C 2.147 178.463 176.600 -0.473 0.000 1.050 300 K CA 1.642 57.649 56.287 -0.467 0.000 0.938 300 K CB -0.292 31.731 32.500 -0.795 0.000 0.718 300 K HN 0.573 nan 8.250 nan 0.000 0.442 301 Y N 1.131 121.136 120.300 -0.491 0.000 2.114 301 Y HA -0.285 4.266 4.550 0.002 0.000 0.284 301 Y C 2.061 178.072 175.900 0.186 0.000 1.143 301 Y CA 1.236 59.332 58.100 -0.007 0.000 1.135 301 Y CB -0.045 38.552 38.460 0.227 0.000 0.980 301 Y HN -0.243 nan 8.280 nan 0.000 0.499 302 V N 0.682 120.809 119.914 0.354 0.000 2.343 302 V HA -0.312 3.808 4.120 -0.001 0.000 0.247 302 V C 2.167 178.312 176.094 0.084 0.000 1.051 302 V CA 2.213 64.661 62.300 0.247 0.000 1.036 302 V CB -0.546 31.375 31.823 0.164 0.000 0.654 302 V HN 0.351 nan 8.190 nan 0.000 0.451 303 K N -0.502 119.904 120.400 0.010 0.000 2.097 303 K HA -0.152 4.168 4.320 -0.001 0.000 0.205 303 K C 2.111 178.694 176.600 -0.027 0.000 1.050 303 K CA 1.259 57.521 56.287 -0.042 0.000 0.938 303 K CB -0.344 32.118 32.500 -0.062 0.000 0.718 303 K HN 0.275 nan 8.250 nan 0.000 0.442 304 L N 1.212 122.430 121.223 -0.009 0.000 2.046 304 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 304 L C 2.206 179.179 176.870 0.170 0.000 1.077 304 L CA 1.804 56.637 54.840 -0.011 0.000 0.747 304 L CB -0.678 41.263 42.059 -0.196 0.000 0.896 304 L HN 0.108 nan 8.230 nan 0.000 0.432 305 A N -0.384 122.642 122.820 0.343 0.000 1.883 305 A HA -0.236 4.084 4.320 -0.001 0.000 0.217 305 A C 2.413 180.080 177.584 0.139 0.000 1.186 305 A CA 1.921 54.200 52.037 0.403 0.000 0.624 305 A CB -0.581 18.621 19.000 0.336 0.000 0.822 305 A HN 0.512 nan 8.150 nan 0.000 0.444 306 R N 0.166 120.521 120.500 -0.242 0.000 2.148 306 R HA -0.085 4.254 4.340 -0.001 0.000 0.227 306 R C 2.431 178.606 176.300 -0.209 0.000 1.103 306 R CA 1.361 57.083 56.100 -0.629 0.000 0.983 306 R CB -0.317 29.647 30.300 -0.560 0.000 0.874 306 R HN 0.725 nan 8.270 nan 0.000 0.451 307 S N 0.479 116.146 115.700 -0.055 0.000 2.481 307 S HA -0.003 4.466 4.470 -0.001 0.000 0.231 307 S C 0.910 175.546 174.600 0.061 0.000 0.996 307 S CA 0.249 58.447 58.200 -0.003 0.000 0.942 307 S CB -0.203 62.994 63.200 -0.006 0.000 0.768 307 S HN 0.103 nan 8.310 nan 0.000 0.520 308 L N 1.848 123.159 121.223 0.147 0.000 2.380 308 L HA 0.367 4.707 4.340 -0.001 0.000 0.273 308 L C 1.830 178.828 176.870 0.213 0.000 1.138 308 L CA -0.679 54.285 54.840 0.207 0.000 0.832 308 L CB 0.466 42.726 42.059 0.335 0.000 1.124 308 L HN 0.095 nan 8.230 nan 0.000 0.454 309 R N 0.695 121.293 120.500 0.164 0.000 2.193 309 R HA -0.114 4.225 4.340 -0.001 0.000 0.229 309 R C 1.722 178.136 176.300 0.189 0.000 1.110 309 R CA 1.665 57.849 56.100 0.140 0.000 0.988 309 R CB -0.299 30.060 30.300 0.098 0.000 0.871 309 R HN 0.838 nan 8.270 nan 0.000 0.458 310 T N -2.947 111.780 114.554 0.288 0.000 3.088 310 T HA -0.076 4.274 4.350 -0.001 0.000 0.259 310 T C 0.615 175.387 174.700 0.120 0.000 1.122 310 T CA -0.141 62.184 62.100 0.377 0.000 1.095 310 T CB -0.301 68.874 68.868 0.511 0.000 0.930 310 T HN 0.130 nan 8.240 nan 0.000 0.508 311 Y N 2.550 122.800 120.300 -0.084 0.000 2.610 311 Y HA 0.358 4.906 4.550 -0.003 0.000 0.332 311 Y C 1.462 177.226 175.900 -0.228 0.000 1.201 311 Y CA 0.669 58.555 58.100 -0.357 0.000 1.465 311 Y CB -0.100 38.299 38.460 -0.103 0.000 1.283 311 Y HN 0.389 nan 8.280 nan 0.000 0.563 312 G N 3.328 111.578 108.800 -0.917 0.000 2.162 312 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.260 312 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.260 312 G C -0.601 174.089 174.900 -0.349 0.000 0.976 312 G CA 0.199 44.942 45.100 -0.595 0.000 0.655 312 G HN 0.731 nan 8.290 nan 0.000 0.533 313 V N 0.990 120.707 119.914 -0.328 0.000 2.472 313 V HA 0.621 4.740 4.120 -0.001 0.000 0.290 313 V C 0.631 176.482 176.094 -0.405 0.000 1.037 313 V CA -0.279 61.791 62.300 -0.384 0.000 0.908 313 V CB 1.860 33.382 31.823 -0.501 0.000 0.985 313 V HN 0.286 nan 8.190 nan 0.000 0.454 314 S N 4.886 120.363 115.700 -0.371 0.000 2.430 314 S HA 0.590 5.060 4.470 -0.001 0.000 0.289 314 S C -0.603 173.732 174.600 -0.441 0.000 1.143 314 S CA -0.172 57.843 58.200 -0.308 0.000 1.067 314 S CB -0.032 63.078 63.200 -0.149 0.000 0.964 314 S HN 0.452 nan 8.310 nan 0.000 0.485 315 F N 2.593 122.407 119.950 -0.227 0.000 2.450 315 F HA 0.589 5.115 4.527 -0.001 0.000 0.332 315 F C -0.237 175.341 175.800 -0.371 0.000 1.093 315 F CA -0.795 57.123 58.000 -0.138 0.000 1.003 315 F CB 1.079 40.051 39.000 -0.046 0.000 1.151 315 F HN 0.409 nan 8.300 nan 0.000 0.474 316 F N 3.212 123.277 119.950 0.191 0.000 2.520 316 F HA 0.455 4.982 4.527 0.000 0.000 0.322 316 F C -0.565 175.304 175.800 0.116 0.000 1.103 316 F CA -1.077 56.978 58.000 0.092 0.000 0.926 316 F CB 1.593 40.593 39.000 -0.000 0.000 1.154 316 F HN 0.128 nan 8.300 nan 0.000 0.453 317 L N 5.698 127.056 121.223 0.225 0.000 2.278 317 L HA 0.704 5.044 4.340 -0.001 0.000 0.287 317 L C -0.406 176.555 176.870 0.150 0.000 1.072 317 L CA -0.267 54.665 54.840 0.153 0.000 0.819 317 L CB 0.331 42.440 42.059 0.084 0.000 1.176 317 L HN 0.487 nan 8.230 nan 0.000 0.435 318 V N 2.232 122.232 119.914 0.142 0.000 3.119 318 V HA 0.715 4.835 4.120 -0.001 0.000 0.311 318 V C -0.749 175.402 176.094 0.095 0.000 1.259 318 V CA -1.100 61.266 62.300 0.111 0.000 1.067 318 V CB 2.028 33.917 31.823 0.110 0.000 1.123 318 V HN 0.684 nan 8.190 nan 0.000 0.463 319 K N 0.994 121.438 120.400 0.073 0.000 2.316 319 K HA 0.641 4.961 4.320 -0.001 0.000 0.251 319 K C -0.948 175.692 176.600 0.066 0.000 0.934 319 K CA -0.547 55.782 56.287 0.070 0.000 0.802 319 K CB 2.287 34.819 32.500 0.053 0.000 1.171 319 K HN 0.986 nan 8.250 nan 0.000 0.426 320 E N 1.424 121.680 120.200 0.093 0.000 2.393 320 E HA 0.302 4.652 4.350 -0.001 0.000 0.265 320 E C -1.091 175.571 176.600 0.103 0.000 0.941 320 E CA -1.147 55.316 56.400 0.104 0.000 0.801 320 E CB 1.650 31.477 29.700 0.213 0.000 1.313 320 E HN 0.255 nan 8.360 nan 0.000 0.435 321 K N 1.512 121.977 120.400 0.109 0.000 2.451 321 K HA 0.057 4.377 4.320 -0.001 0.000 0.280 321 K C -0.059 176.602 176.600 0.102 0.000 1.020 321 K CA -0.151 56.193 56.287 0.095 0.000 1.008 321 K CB 0.574 33.130 32.500 0.094 0.000 0.917 321 K HN 0.620 nan 8.250 nan 0.000 0.478 322 M N 4.175 123.822 119.600 0.078 0.000 2.228 322 M HA 0.026 4.505 4.480 -0.001 0.000 0.351 322 M C -0.182 176.159 176.300 0.069 0.000 1.233 322 M CA -0.104 55.239 55.300 0.072 0.000 1.129 322 M CB 0.577 33.210 32.600 0.055 0.000 1.604 322 M HN 0.447 nan 8.290 nan 0.000 0.457 323 K N 3.848 124.289 120.400 0.069 0.000 2.466 323 K HA 0.139 4.459 4.320 -0.001 0.000 0.278 323 K C 0.810 177.439 176.600 0.048 0.000 1.048 323 K CA 1.542 57.866 56.287 0.062 0.000 1.088 323 K CB -0.352 32.181 32.500 0.056 0.000 0.884 323 K HN 0.865 nan 8.250 nan 0.000 0.478 324 G N 3.404 112.232 108.800 0.046 0.000 2.184 324 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.264 324 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.264 324 G C -0.519 174.401 174.900 0.034 0.000 0.975 324 G CA 0.759 45.881 45.100 0.037 0.000 0.642 324 G HN 0.572 nan 8.290 nan 0.000 0.536 325 K N -0.364 120.059 120.400 0.037 0.000 2.464 325 K HA 0.378 4.698 4.320 -0.001 0.000 0.253 325 K C -1.061 175.560 176.600 0.035 0.000 0.933 325 K CA -1.162 55.145 56.287 0.033 0.000 0.801 325 K CB 1.203 33.722 32.500 0.031 0.000 1.271 325 K HN -0.020 nan 8.250 nan 0.000 0.430 326 N N 2.784 121.502 118.700 0.029 0.000 2.819 326 N HA 0.044 4.784 4.740 -0.001 0.000 0.284 326 N C -0.913 174.614 175.510 0.028 0.000 1.196 326 N CA 0.469 53.536 53.050 0.028 0.000 1.114 326 N CB -0.033 38.468 38.487 0.023 0.000 1.437 326 N HN 0.403 nan 8.380 nan 0.000 0.518 327 K N 1.234 121.654 120.400 0.034 0.000 2.572 327 K HA 0.300 4.619 4.320 -0.001 0.000 0.263 327 K C -1.489 175.135 176.600 0.041 0.000 0.932 327 K CA -0.568 55.739 56.287 0.033 0.000 0.838 327 K CB 1.381 33.900 32.500 0.032 0.000 1.366 327 K HN 0.123 nan 8.250 nan 0.000 0.425 328 L N 4.175 125.421 121.223 0.038 0.000 2.289 328 L HA 0.537 4.876 4.340 -0.001 0.000 0.285 328 L C -0.006 176.892 176.870 0.047 0.000 1.049 328 L CA -0.917 53.949 54.840 0.045 0.000 0.804 328 L CB 1.492 43.574 42.059 0.038 0.000 1.195 328 L HN 0.451 nan 8.230 nan 0.000 0.428 329 V N 1.460 121.409 119.914 0.059 0.000 3.040 329 V HA 0.706 4.825 4.120 -0.001 0.000 0.312 329 V C -2.734 173.402 176.094 0.070 0.000 1.115 329 V CA -2.628 59.707 62.300 0.058 0.000 0.998 329 V CB 1.890 33.748 31.823 0.058 0.000 1.042 329 V HN 0.454 nan 8.190 nan 0.000 0.433 330 P HA 0.628 nan 4.420 nan 0.000 0.272 330 P C -0.897 176.457 177.300 0.089 0.000 1.223 330 P CA -0.064 63.077 63.100 0.069 0.000 0.784 330 P CB 0.616 32.344 31.700 0.047 0.000 0.923 331 R N 1.250 121.816 120.500 0.110 0.000 2.709 331 R HA 0.506 4.845 4.340 -0.001 0.000 0.270 331 R C -1.803 174.592 176.300 0.159 0.000 1.038 331 R CA -0.618 55.565 56.100 0.138 0.000 0.872 331 R CB 0.652 31.069 30.300 0.195 0.000 1.259 331 R HN 0.297 nan 8.270 nan 0.000 0.473 332 L N 3.074 124.396 121.223 0.165 0.000 2.282 332 L HA 0.552 4.891 4.340 -0.001 0.000 0.288 332 L C -0.651 176.453 176.870 0.390 0.000 1.033 332 L CA -1.059 53.918 54.840 0.229 0.000 0.807 332 L CB 1.475 43.562 42.059 0.046 0.000 1.209 332 L HN 0.445 nan 8.230 nan 0.000 0.423 333 L N 3.268 124.763 121.223 0.452 0.000 2.287 333 L HA 0.715 5.054 4.340 -0.001 0.000 0.287 333 L C 0.115 177.234 176.870 0.415 0.000 1.022 333 L CA 0.108 55.213 54.840 0.442 0.000 0.814 333 L CB 1.423 43.683 42.059 0.336 0.000 1.217 333 L HN 0.513 nan 8.230 nan 0.000 0.420 334 G N 6.227 115.161 108.800 0.223 0.000 2.415 334 G HA2 0.600 4.560 3.960 -0.001 0.000 0.327 334 G HA3 0.600 4.560 3.960 -0.001 0.000 0.327 334 G C -0.988 173.809 174.900 -0.173 0.000 1.182 334 G CA -0.498 44.367 45.100 -0.393 0.000 0.924 334 G HN 0.456 nan 8.290 nan 0.000 0.470 335 I N 2.482 122.938 120.570 -0.190 0.000 2.362 335 I HA 0.361 4.530 4.170 -0.001 0.000 0.289 335 I C 0.789 176.792 176.117 -0.190 0.000 0.994 335 I CA -0.577 60.674 61.300 -0.083 0.000 1.158 335 I CB 0.813 38.841 38.000 0.047 0.000 1.315 335 I HN 0.583 nan 8.210 nan 0.000 0.451 336 T N 2.655 117.054 114.554 -0.258 0.000 2.919 336 T HA 0.410 4.760 4.350 -0.001 0.000 0.282 336 T C 1.151 175.392 174.700 -0.764 0.000 1.020 336 T CA -0.699 61.146 62.100 -0.425 0.000 0.994 336 T CB 1.811 70.518 68.868 -0.268 0.000 1.180 336 T HN 0.695 nan 8.240 nan 0.000 0.566 337 K N 0.115 120.026 120.400 -0.815 0.000 2.209 337 K HA -0.064 4.256 4.320 -0.001 0.000 0.204 337 K C 0.453 176.836 176.600 -0.362 0.000 1.048 337 K CA 1.959 57.741 56.287 -0.843 0.000 0.940 337 K CB -0.412 31.832 32.500 -0.427 0.000 0.729 337 K HN 0.763 nan 8.250 nan 0.000 0.451 338 D N -0.309 119.951 120.400 -0.233 0.000 2.525 338 D HA 0.035 4.675 4.640 -0.001 0.000 0.231 338 D C -0.049 176.221 176.300 -0.051 0.000 1.216 338 D CA -0.328 53.614 54.000 -0.097 0.000 0.813 338 D CB 0.673 41.434 40.800 -0.065 0.000 1.108 338 D HN 0.224 nan 8.370 nan 0.000 0.524 339 S N -1.369 114.292 115.700 -0.066 0.000 2.643 339 S HA 0.694 5.164 4.470 -0.001 0.000 0.270 339 S C -1.378 173.251 174.600 0.047 0.000 1.166 339 S CA -0.856 57.353 58.200 0.016 0.000 0.815 339 S CB 1.635 64.838 63.200 0.005 0.000 1.139 339 S HN 0.014 nan 8.310 nan 0.000 0.472 340 V N 2.005 122.030 119.914 0.185 0.000 2.604 340 V HA 0.730 4.850 4.120 -0.001 0.000 0.305 340 V C -0.274 176.012 176.094 0.320 0.000 1.043 340 V CA -0.611 61.851 62.300 0.270 0.000 0.888 340 V CB 1.357 33.434 31.823 0.424 0.000 0.995 340 V HN 1.038 nan 8.190 nan 0.000 0.429 341 M N 3.225 122.963 119.600 0.231 0.000 2.518 341 M HA 0.731 5.211 4.480 -0.001 0.000 0.300 341 M C -0.834 175.621 176.300 0.260 0.000 1.175 341 M CA -0.788 54.603 55.300 0.151 0.000 0.890 341 M CB 2.467 35.119 32.600 0.087 0.000 1.710 341 M HN 0.464 nan 8.290 nan 0.000 0.453 342 R N 1.995 122.569 120.500 0.124 0.000 2.255 342 R HA 0.754 5.093 4.340 -0.001 0.000 0.326 342 R C -1.863 174.517 176.300 0.133 0.000 0.986 342 R CA -0.472 55.740 56.100 0.187 0.000 0.847 342 R CB 1.496 31.837 30.300 0.069 0.000 1.111 342 R HN 0.763 nan 8.270 nan 0.000 0.452 343 V N 3.864 123.890 119.914 0.187 0.000 2.656 343 V HA 0.125 4.244 4.120 -0.001 0.000 0.307 343 V C -0.402 175.725 176.094 0.055 0.000 1.051 343 V CA -0.947 61.412 62.300 0.099 0.000 0.893 343 V CB 1.909 33.771 31.823 0.065 0.000 0.999 343 V HN 0.777 nan 8.190 nan 0.000 0.426 344 D N 3.896 124.313 120.400 0.027 0.000 2.401 344 D HA -0.003 4.637 4.640 -0.001 0.000 0.254 344 D C 1.174 177.475 176.300 0.002 0.000 1.192 344 D CA -0.056 53.960 54.000 0.026 0.000 0.885 344 D CB 1.407 42.222 40.800 0.024 0.000 1.147 344 D HN 0.778 nan 8.370 nan 0.000 0.478 345 E N 4.431 124.638 120.200 0.011 0.000 2.347 345 E HA -0.163 4.187 4.350 -0.001 0.000 0.196 345 E C 0.544 177.140 176.600 -0.007 0.000 1.008 345 E CA 0.935 57.326 56.400 -0.014 0.000 0.852 345 E CB 0.074 29.776 29.700 0.003 0.000 0.783 345 E HN 0.494 nan 8.360 nan 0.000 0.505 346 K N 0.347 120.760 120.400 0.021 0.000 2.121 346 K HA 0.028 4.347 4.320 -0.001 0.000 0.203 346 K C 2.280 178.940 176.600 0.100 0.000 1.041 346 K CA 1.517 57.835 56.287 0.052 0.000 0.969 346 K CB 0.054 32.581 32.500 0.044 0.000 0.799 346 K HN 0.266 nan 8.250 nan 0.000 0.456 347 T N -1.553 113.042 114.554 0.067 0.000 3.057 347 T HA 0.138 4.488 4.350 -0.001 0.000 0.254 347 T C 0.454 175.188 174.700 0.057 0.000 1.094 347 T CA 0.125 62.268 62.100 0.071 0.000 1.088 347 T CB 0.115 69.010 68.868 0.044 0.000 0.934 347 T HN -0.023 nan 8.240 nan 0.000 0.497 348 K N 0.799 121.214 120.400 0.025 0.000 3.391 348 K HA -0.155 4.165 4.320 -0.001 0.000 0.307 348 K C 0.046 176.647 176.600 0.000 0.000 1.304 348 K CA 0.962 57.239 56.287 -0.016 0.000 0.904 348 K CB -2.126 30.369 32.500 -0.009 0.000 1.293 348 K HN 0.828 nan 8.250 nan 0.000 0.470 349 E N 0.942 121.149 120.200 0.012 0.000 2.376 349 E HA 0.122 4.472 4.350 -0.001 0.000 0.266 349 E C -0.481 176.126 176.600 0.012 0.000 1.009 349 E CA -0.196 56.211 56.400 0.013 0.000 0.902 349 E CB 0.631 30.336 29.700 0.009 0.000 0.972 349 E HN 0.082 nan 8.360 nan 0.000 0.439 350 V N 7.463 127.387 119.914 0.016 0.000 2.415 350 V HA -0.025 4.095 4.120 -0.001 0.000 0.267 350 V C 1.223 177.295 176.094 -0.037 0.000 1.042 350 V CA 0.239 62.546 62.300 0.012 0.000 1.000 350 V CB 0.513 32.347 31.823 0.018 0.000 1.015 350 V HN 0.754 nan 8.190 nan 0.000 0.478 351 L N 3.434 124.626 121.223 -0.051 0.000 2.168 351 L HA 0.186 4.526 4.340 -0.001 0.000 0.203 351 L C 0.952 177.707 176.870 -0.191 0.000 1.078 351 L CA 0.941 55.729 54.840 -0.087 0.000 0.780 351 L CB -0.009 42.021 42.059 -0.048 0.000 0.939 351 L HN 0.613 nan 8.230 nan 0.000 0.451 352 Q N -0.793 118.826 119.800 -0.301 0.000 2.418 352 Q HA 0.428 4.768 4.340 -0.001 0.000 0.282 352 Q C -1.250 174.356 176.000 -0.657 0.000 1.044 352 Q CA -0.489 54.958 55.803 -0.593 0.000 0.813 352 Q CB 3.231 31.392 28.738 -0.962 0.000 1.428 352 Q HN -0.019 nan 8.270 nan 0.000 0.402 353 E N 1.479 121.223 120.200 -0.760 0.000 2.287 353 E HA 0.302 4.651 4.350 -0.001 0.000 0.274 353 E C -1.680 174.606 176.600 -0.523 0.000 0.896 353 E CA -0.449 55.656 56.400 -0.492 0.000 0.788 353 E CB 1.261 30.824 29.700 -0.229 0.000 1.244 353 E HN 0.427 nan 8.360 nan 0.000 0.408 354 W N 5.073 126.316 121.300 -0.094 0.000 2.475 354 W HA 0.349 5.008 4.660 -0.001 0.000 0.317 354 W C -2.448 174.035 176.519 -0.060 0.000 1.046 354 W CA -2.366 54.899 57.345 -0.134 0.000 1.215 354 W CB 1.345 30.714 29.460 -0.152 0.000 1.335 354 W HN 0.373 nan 8.180 nan 0.000 0.471 355 P HA -0.006 nan 4.420 nan 0.000 0.268 355 P C 1.235 178.593 177.300 0.096 0.000 1.204 355 P CA 0.267 63.397 63.100 0.050 0.000 0.768 355 P CB 0.973 32.659 31.700 -0.023 0.000 0.842 356 L N 1.961 123.233 121.223 0.082 0.000 2.189 356 L HA -0.209 4.131 4.340 -0.001 0.000 0.214 356 L C 2.114 179.045 176.870 0.101 0.000 1.097 356 L CA 2.223 57.121 54.840 0.098 0.000 0.764 356 L CB -1.031 41.066 42.059 0.064 0.000 0.900 356 L HN 0.507 nan 8.230 nan 0.000 0.436 357 T N -5.319 109.271 114.554 0.060 0.000 3.118 357 T HA -0.089 4.261 4.350 -0.001 0.000 0.260 357 T C 1.556 176.272 174.700 0.027 0.000 1.139 357 T CA 1.018 63.154 62.100 0.060 0.000 1.085 357 T CB -0.452 68.445 68.868 0.049 0.000 0.934 357 T HN 0.449 nan 8.240 nan 0.000 0.518 358 T N -0.814 113.706 114.554 -0.056 0.000 3.086 358 T HA 0.322 4.671 4.350 -0.001 0.000 0.250 358 T C 0.436 175.256 174.700 0.200 0.000 1.074 358 T CA -0.402 61.571 62.100 -0.211 0.000 0.988 358 T CB -0.295 68.198 68.868 -0.625 0.000 0.988 358 T HN 0.198 nan 8.240 nan 0.000 0.530 359 V N 2.664 122.710 119.914 0.220 0.000 2.408 359 V HA 0.311 4.431 4.120 -0.001 0.000 0.267 359 V C 1.472 177.668 176.094 0.170 0.000 1.047 359 V CA -0.438 61.980 62.300 0.196 0.000 0.937 359 V CB 1.145 33.083 31.823 0.192 0.000 0.999 359 V HN 0.396 nan 8.190 nan 0.000 0.472 360 K N 5.377 125.833 120.400 0.094 0.000 2.137 360 K HA 0.115 4.434 4.320 -0.001 0.000 0.202 360 K C 0.767 177.332 176.600 -0.057 0.000 1.052 360 K CA 0.721 57.038 56.287 0.049 0.000 0.961 360 K CB 0.352 32.877 32.500 0.043 0.000 0.741 360 K HN 0.830 nan 8.250 nan 0.000 0.452 361 R N -1.905 118.524 120.500 -0.118 0.000 2.789 361 R HA 0.279 4.618 4.340 -0.001 0.000 0.279 361 R C -1.972 174.212 176.300 -0.194 0.000 1.010 361 R CA -1.140 54.766 56.100 -0.324 0.000 0.855 361 R CB 0.244 30.287 30.300 -0.428 0.000 1.312 361 R HN 0.105 nan 8.270 nan 0.000 0.479 362 W N -0.824 120.293 121.300 -0.305 0.000 3.118 362 W HA 0.874 5.535 4.660 0.000 0.000 0.328 362 W C -1.811 174.469 176.519 -0.399 0.000 1.239 362 W CA -0.844 56.233 57.345 -0.447 0.000 1.176 362 W CB 1.455 30.716 29.460 -0.332 0.000 1.433 362 W HN 0.873 nan 8.180 nan 0.000 0.562 363 A N 1.342 123.953 122.820 -0.348 0.000 2.498 363 A HA 0.999 5.318 4.320 -0.001 0.000 0.298 363 A C -1.388 176.083 177.584 -0.188 0.000 1.075 363 A CA -0.579 51.309 52.037 -0.247 0.000 0.714 363 A CB 1.389 20.224 19.000 -0.274 0.000 1.299 363 A HN 1.742 nan 8.150 nan 0.000 0.407 364 A N 0.643 123.459 122.820 -0.007 0.000 2.435 364 A HA 0.893 5.212 4.320 -0.001 0.000 0.304 364 A C -0.029 177.570 177.584 0.025 0.000 1.064 364 A CA 0.160 52.246 52.037 0.081 0.000 0.727 364 A CB 1.345 20.474 19.000 0.214 0.000 1.284 364 A HN 2.196 nan 8.150 nan 0.000 0.415 365 S N 0.833 116.547 115.700 0.023 0.000 2.751 365 S HA 0.761 5.231 4.470 -0.001 0.000 0.310 365 S C -2.476 172.136 174.600 0.020 0.000 1.128 365 S CA -1.303 56.902 58.200 0.009 0.000 0.931 365 S CB 1.189 64.386 63.200 -0.005 0.000 1.177 365 S HN 0.275 nan 8.310 nan 0.000 0.530 366 P HA 0.175 nan 4.420 nan 0.000 0.234 366 P C 0.246 177.555 177.300 0.014 0.000 1.167 366 P CA 0.841 63.948 63.100 0.013 0.000 0.763 366 P CB -0.011 31.693 31.700 0.008 0.000 0.835 367 K N -1.746 118.663 120.400 0.015 0.000 2.517 367 K HA 0.208 4.528 4.320 -0.001 0.000 0.210 367 K C 0.230 176.842 176.600 0.019 0.000 1.166 367 K CA 0.107 56.403 56.287 0.015 0.000 1.030 367 K CB 0.933 33.440 32.500 0.011 0.000 0.974 367 K HN 0.099 nan 8.250 nan 0.000 0.585 368 S N -0.327 115.389 115.700 0.026 0.000 2.596 368 S HA 0.663 5.132 4.470 -0.001 0.000 0.270 368 S C -1.550 173.102 174.600 0.086 0.000 1.155 368 S CA -0.859 57.359 58.200 0.031 0.000 0.827 368 S CB 1.680 64.876 63.200 -0.006 0.000 1.130 368 S HN 0.098 nan 8.310 nan 0.000 0.467 369 F N 0.621 120.506 119.950 -0.108 0.000 2.581 369 F HA 0.729 5.257 4.527 0.000 0.000 0.311 369 F C -1.109 174.597 175.800 -0.157 0.000 1.113 369 F CA 0.081 58.006 58.000 -0.125 0.000 0.935 369 F CB 2.267 41.174 39.000 -0.155 0.000 1.232 369 F HN 0.806 nan 8.300 nan 0.000 0.445 370 T N 6.471 120.409 114.554 -1.027 0.000 2.916 370 T HA 0.602 4.952 4.350 -0.001 0.000 0.298 370 T C -1.130 173.028 174.700 -0.904 0.000 1.031 370 T CA -0.571 61.088 62.100 -0.736 0.000 0.993 370 T CB 1.737 70.327 68.868 -0.464 0.000 1.045 370 T HN 0.508 nan 8.240 nan 0.000 0.454 371 L N 2.439 123.275 121.223 -0.644 0.000 2.329 371 L HA 0.592 4.931 4.340 -0.001 0.000 0.279 371 L C -0.576 175.793 176.870 -0.834 0.000 1.014 371 L CA -0.880 53.545 54.840 -0.691 0.000 0.814 371 L CB 1.655 43.289 42.059 -0.710 0.000 1.257 371 L HN 0.549 nan 8.230 nan 0.000 0.424 372 D N 1.985 121.915 120.400 -0.783 0.000 2.381 372 D HA 0.257 4.897 4.640 -0.001 0.000 0.235 372 D C -0.302 175.733 176.300 -0.441 0.000 1.068 372 D CA -0.336 53.314 54.000 -0.584 0.000 0.832 372 D CB 1.049 41.528 40.800 -0.534 0.000 1.101 372 D HN 0.195 nan 8.370 nan 0.000 0.515 373 F N 2.491 122.462 119.950 0.034 0.000 2.660 373 F HA 0.321 4.847 4.527 -0.001 0.000 0.297 373 F C 1.952 177.879 175.800 0.213 0.000 1.132 373 F CA 0.036 58.084 58.000 0.080 0.000 1.372 373 F CB 0.029 39.040 39.000 0.018 0.000 1.003 373 F HN 0.601 nan 8.300 nan 0.000 0.524 374 G N 1.242 110.200 108.800 0.264 0.000 2.651 374 G HA2 -0.415 3.544 3.960 -0.001 0.000 0.315 374 G HA3 -0.415 3.544 3.960 -0.001 0.000 0.315 374 G C 1.089 176.099 174.900 0.184 0.000 1.258 374 G CA 0.814 46.038 45.100 0.207 0.000 1.002 374 G HN 0.409 nan 8.290 nan 0.000 0.551 375 E N 0.095 120.341 120.200 0.077 0.000 2.511 375 E HA 0.175 4.525 4.350 -0.001 0.000 0.196 375 E C 1.899 178.455 176.600 -0.073 0.000 1.066 375 E CA 0.449 56.821 56.400 -0.047 0.000 0.871 375 E CB -0.033 29.568 29.700 -0.165 0.000 0.863 375 E HN 0.589 nan 8.360 nan 0.000 0.520 376 Y N 0.899 121.280 120.300 0.136 0.000 2.457 376 Y HA -0.035 4.515 4.550 -0.000 0.000 0.292 376 Y C 1.136 177.106 175.900 0.117 0.000 1.125 376 Y CA 0.380 58.555 58.100 0.125 0.000 1.254 376 Y CB 0.378 38.926 38.460 0.148 0.000 1.012 376 Y HN 0.042 nan 8.280 nan 0.000 0.555 377 Q N -1.572 118.396 119.800 0.280 0.000 2.534 377 Q HA 0.245 4.584 4.340 -0.001 0.000 0.290 377 Q C -0.235 175.872 176.000 0.178 0.000 0.991 377 Q CA -0.712 55.215 55.803 0.207 0.000 0.783 377 Q CB 1.222 30.087 28.738 0.212 0.000 1.470 377 Q HN 0.157 nan 8.270 nan 0.000 0.406 378 E N 0.613 120.889 120.200 0.126 0.000 2.047 378 E HA -0.048 4.302 4.350 -0.001 0.000 0.191 378 E C 0.176 176.809 176.600 0.056 0.000 0.987 378 E CA 1.616 58.061 56.400 0.075 0.000 0.799 378 E CB 0.201 29.930 29.700 0.049 0.000 0.752 378 E HN 0.682 nan 8.360 nan 0.000 0.449 379 S N -0.498 115.260 115.700 0.097 0.000 2.704 379 S HA 0.396 4.865 4.470 -0.001 0.000 0.305 379 S C -0.465 174.261 174.600 0.210 0.000 1.107 379 S CA -1.005 57.223 58.200 0.047 0.000 0.993 379 S CB 0.714 63.948 63.200 0.057 0.000 1.110 379 S HN -0.031 nan 8.310 nan 0.000 0.534 380 Y N 0.103 120.452 120.300 0.083 0.000 2.299 380 Y HA 0.383 4.933 4.550 -0.000 0.000 0.335 380 Y C -0.024 175.966 175.900 0.149 0.000 1.287 380 Y CA -1.323 56.800 58.100 0.037 0.000 1.424 380 Y CB 0.142 38.569 38.460 -0.055 0.000 1.326 380 Y HN 0.753 nan 8.280 nan 0.000 0.567 381 Y N 0.950 121.312 120.300 0.102 0.000 2.356 381 Y HA 0.504 5.054 4.550 -0.001 0.000 0.334 381 Y C -0.762 175.148 175.900 0.016 0.000 0.958 381 Y CA -1.045 57.110 58.100 0.092 0.000 1.196 381 Y CB 0.732 39.248 38.460 0.094 0.000 1.137 381 Y HN 0.469 nan 8.280 nan 0.000 0.485 382 S N 5.192 120.759 115.700 -0.221 0.000 2.513 382 S HA 0.800 5.270 4.470 -0.001 0.000 0.299 382 S C -0.922 173.477 174.600 -0.335 0.000 1.087 382 S CA -0.655 57.385 58.200 -0.266 0.000 1.012 382 S CB 1.461 64.607 63.200 -0.090 0.000 1.044 382 S HN 0.673 nan 8.310 nan 0.000 0.485 383 V N 1.009 120.774 119.914 -0.248 0.000 3.078 383 V HA 0.653 4.773 4.120 -0.001 0.000 0.311 383 V C -0.965 175.107 176.094 -0.035 0.000 1.138 383 V CA -1.046 61.166 62.300 -0.147 0.000 1.007 383 V CB 1.823 33.553 31.823 -0.154 0.000 1.045 383 V HN 0.851 nan 8.190 nan 0.000 0.432 384 Q N 1.178 120.976 119.800 -0.003 0.000 2.256 384 Q HA 0.675 5.014 4.340 -0.001 0.000 0.254 384 Q C -0.649 175.368 176.000 0.028 0.000 0.916 384 Q CA 0.036 55.848 55.803 0.016 0.000 0.932 384 Q CB 1.464 30.213 28.738 0.019 0.000 1.207 384 Q HN 1.190 nan 8.270 nan 0.000 0.426 385 T N 0.820 115.391 114.554 0.027 0.000 3.003 385 T HA 0.158 4.507 4.350 -0.001 0.000 0.354 385 T C 0.131 174.843 174.700 0.019 0.000 1.651 385 T CA -0.048 62.068 62.100 0.026 0.000 1.103 385 T CB 1.052 69.921 68.868 0.003 0.000 1.450 385 T HN 0.660 nan 8.240 nan 0.000 0.484 386 T N 0.423 114.990 114.554 0.022 0.000 3.107 386 T HA 0.307 4.656 4.350 -0.001 0.000 0.249 386 T C 0.705 175.410 174.700 0.007 0.000 1.096 386 T CA 0.193 62.303 62.100 0.018 0.000 1.012 386 T CB -0.092 68.790 68.868 0.023 0.000 0.977 386 T HN 0.704 nan 8.240 nan 0.000 0.527 387 E N 0.691 120.882 120.200 -0.015 0.000 2.569 387 E HA 0.286 4.636 4.350 -0.001 0.000 0.205 387 E C 1.915 178.393 176.600 -0.204 0.000 1.006 387 E CA -0.318 56.051 56.400 -0.052 0.000 0.985 387 E CB 0.196 29.933 29.700 0.060 0.000 1.060 387 E HN 0.555 nan 8.360 nan 0.000 0.460 388 G N 2.015 110.739 108.800 -0.128 0.000 2.469 388 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.220 388 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.220 388 G C 1.534 176.371 174.900 -0.104 0.000 1.136 388 G CA 1.240 46.280 45.100 -0.101 0.000 0.759 388 G HN 0.256 nan 8.290 nan 0.000 0.562 389 E N 0.712 120.881 120.200 -0.052 0.000 2.051 389 E HA -0.140 4.209 4.350 -0.001 0.000 0.192 389 E C 2.515 179.063 176.600 -0.087 0.000 0.991 389 E CA 1.653 58.037 56.400 -0.026 0.000 0.799 389 E CB -0.469 29.231 29.700 -0.001 0.000 0.748 389 E HN 0.595 nan 8.360 nan 0.000 0.449 390 Q N -0.087 119.643 119.800 -0.117 0.000 2.096 390 Q HA -0.138 4.202 4.340 -0.001 0.000 0.204 390 Q C 2.405 178.249 176.000 -0.260 0.000 0.982 390 Q CA 1.870 57.614 55.803 -0.098 0.000 0.850 390 Q CB -0.249 28.522 28.738 0.055 0.000 0.901 390 Q HN 0.411 nan 8.270 nan 0.000 0.422 391 I N 0.307 120.507 120.570 -0.616 0.000 2.179 391 I HA -0.296 3.873 4.170 -0.001 0.000 0.242 391 I C 2.274 178.030 176.117 -0.602 0.000 1.088 391 I CA 1.000 61.751 61.300 -0.916 0.000 1.357 391 I CB -0.296 36.794 38.000 -1.517 0.000 1.051 391 I HN 0.100 nan 8.210 nan 0.000 0.409 392 S N 0.167 115.642 115.700 -0.375 0.000 2.359 392 S HA -0.279 4.191 4.470 -0.001 0.000 0.224 392 S C 1.978 176.488 174.600 -0.149 0.000 1.035 392 S CA 1.450 59.558 58.200 -0.154 0.000 1.018 392 S CB -0.370 62.963 63.200 0.223 0.000 0.876 392 S HN 0.469 nan 8.310 nan 0.000 0.448 393 Q N 0.018 119.758 119.800 -0.100 0.000 2.124 393 Q HA -0.033 4.306 4.340 -0.001 0.000 0.202 393 Q C 2.081 177.994 176.000 -0.145 0.000 0.977 393 Q CA 0.902 56.660 55.803 -0.075 0.000 0.850 393 Q CB -0.216 28.489 28.738 -0.054 0.000 0.901 393 Q HN 0.287 nan 8.270 nan 0.000 0.429 394 L N 0.274 121.389 121.223 -0.180 0.000 2.017 394 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 394 L C 2.009 178.761 176.870 -0.197 0.000 1.073 394 L CA 1.616 56.336 54.840 -0.201 0.000 0.745 394 L CB -0.554 41.464 42.059 -0.069 0.000 0.894 394 L HN 0.260 nan 8.230 nan 0.000 0.432 395 I N -1.029 119.384 120.570 -0.262 0.000 2.127 395 I HA -0.375 3.795 4.170 -0.001 0.000 0.241 395 I C 2.573 178.523 176.117 -0.278 0.000 1.075 395 I CA 1.360 62.450 61.300 -0.350 0.000 1.334 395 I CB -0.555 36.960 38.000 -0.808 0.000 1.040 395 I HN 0.276 nan 8.210 nan 0.000 0.405 396 A N 0.933 123.616 122.820 -0.228 0.000 1.873 396 A HA -0.206 4.114 4.320 -0.001 0.000 0.218 396 A C 2.458 180.035 177.584 -0.012 0.000 1.193 396 A CA 2.205 54.256 52.037 0.023 0.000 0.629 396 A CB -1.651 17.432 19.000 0.139 0.000 0.826 396 A HN 0.483 nan 8.150 nan 0.000 0.447 397 G N -1.872 106.863 108.800 -0.109 0.000 2.469 397 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.219 397 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.219 397 G C 1.532 176.344 174.900 -0.146 0.000 1.150 397 G CA 1.277 46.273 45.100 -0.173 0.000 0.763 397 G HN 0.640 nan 8.290 nan 0.000 0.561 398 Y N 0.070 120.342 120.300 -0.046 0.000 2.263 398 Y HA 0.095 4.644 4.550 -0.002 0.000 0.292 398 Y C 2.767 178.658 175.900 -0.015 0.000 1.130 398 Y CA 0.178 58.255 58.100 -0.039 0.000 1.179 398 Y CB 0.007 38.431 38.460 -0.060 0.000 0.998 398 Y HN 0.111 nan 8.280 nan 0.000 0.532 399 I N 0.071 120.725 120.570 0.141 0.000 2.226 399 I HA -0.324 3.846 4.170 -0.001 0.000 0.245 399 I C 2.058 178.233 176.117 0.098 0.000 1.100 399 I CA 1.768 63.138 61.300 0.116 0.000 1.374 399 I CB -0.270 37.812 38.000 0.137 0.000 1.057 399 I HN 0.246 nan 8.210 nan 0.000 0.413 400 D N 1.176 121.623 120.400 0.078 0.000 2.104 400 D HA -0.201 4.438 4.640 -0.001 0.000 0.194 400 D C 2.142 178.475 176.300 0.055 0.000 0.994 400 D CA 1.479 55.514 54.000 0.058 0.000 0.830 400 D CB -0.022 40.798 40.800 0.033 0.000 0.959 400 D HN 0.281 nan 8.370 nan 0.000 0.452 401 I N 0.217 120.825 120.570 0.064 0.000 2.163 401 I HA -0.246 3.923 4.170 -0.001 0.000 0.243 401 I C 2.326 178.483 176.117 0.066 0.000 1.085 401 I CA 0.793 62.133 61.300 0.068 0.000 1.347 401 I CB -0.267 37.793 38.000 0.101 0.000 1.044 401 I HN 0.154 nan 8.210 nan 0.000 0.408 402 I N 0.365 120.981 120.570 0.076 0.000 2.264 402 I HA -0.328 3.842 4.170 -0.001 0.000 0.248 402 I C 2.473 178.621 176.117 0.052 0.000 1.111 402 I CA 1.508 62.845 61.300 0.060 0.000 1.382 402 I CB -0.292 37.745 38.000 0.063 0.000 1.060 402 I HN 0.254 nan 8.210 nan 0.000 0.418 403 L N 0.320 121.576 121.223 0.055 0.000 2.093 403 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 403 L C 2.226 179.118 176.870 0.038 0.000 1.085 403 L CA 1.386 56.255 54.840 0.047 0.000 0.755 403 L CB -0.325 41.764 42.059 0.050 0.000 0.904 403 L HN 0.192 nan 8.230 nan 0.000 0.435 404 K N -0.330 120.092 120.400 0.037 0.000 2.525 404 K HA -0.082 4.238 4.320 -0.001 0.000 0.192 404 K C 1.712 178.328 176.600 0.028 0.000 1.029 404 K CA 0.463 56.768 56.287 0.029 0.000 1.029 404 K CB 0.219 32.734 32.500 0.026 0.000 0.814 404 K HN 0.272 nan 8.250 nan 0.000 0.503 405 K N 0.476 120.895 120.400 0.031 0.000 2.242 405 K HA 0.038 4.358 4.320 -0.001 0.000 0.200 405 K C 1.546 178.161 176.600 0.026 0.000 1.050 405 K CA 0.527 56.831 56.287 0.028 0.000 0.981 405 K CB 0.269 32.786 32.500 0.030 0.000 0.795 405 K HN -0.045 nan 8.250 nan 0.000 0.477 406 K N 1.136 121.553 120.400 0.028 0.000 2.362 406 K HA -0.111 4.209 4.320 -0.001 0.000 0.200 406 K C 1.407 178.021 176.600 0.023 0.000 1.046 406 K CA 0.974 57.277 56.287 0.027 0.000 0.952 406 K CB 0.137 32.655 32.500 0.031 0.000 0.753 406 K HN 0.210 nan 8.250 nan 0.000 0.466 407 Q N 0.543 120.357 119.800 0.023 0.000 2.415 407 Q HA 0.078 4.417 4.340 -0.001 0.000 0.206 407 Q C -0.265 175.745 176.000 0.017 0.000 0.946 407 Q CA -0.217 55.598 55.803 0.019 0.000 0.951 407 Q CB 0.302 29.052 28.738 0.019 0.000 1.026 407 Q HN 0.100 nan 8.270 nan 0.000 0.510 408 S N 0.000 115.711 115.700 0.018 0.000 2.498 408 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 408 S CA 0.000 58.210 58.200 0.016 0.000 1.107 408 S CB 0.000 63.209 63.200 0.014 0.000 0.593 408 S HN 0.000 nan 8.310 nan 0.000 0.517