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 3et3_1_A DATA FIRST_RESID 206 DATA SEQUENCE MESADLRALA KHLYDSYIKS FPLTKAKARA ILTGKTTDKS PFVIYDMNSL DATA SEQUENCE MMGEDKIXXX XXXXXXXXXK EVAIRIFQGC QFRSVEAVQE ITEYAKSIPG DATA SEQUENCE FVNLDLNDQV TLLKYGVHEI IYTMLASLMN KDGVLISEGQ GFMTREFLKS DATA SEQUENCE LRKPFGDFME PKFEFAVKFN ALELDDSDLA IFIAVIILSG DRPGLLNVKP DATA SEQUENCE IEDIQDNLLQ ALELQLKLNH PESSQLFAKL LQKMTDLRQI VTEHVQLLQV DATA SEQUENCE IKKTETDMSL HPLLQEIYKD LY 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 206 M HA 0.000 nan 4.480 nan 0.000 0.227 206 M C 0.000 176.299 176.300 -0.002 0.000 1.140 206 M CA 0.000 55.300 55.300 0.001 0.000 0.988 206 M CB 0.000 32.602 32.600 0.004 0.000 1.302 207 E N 0.975 121.174 120.200 -0.002 0.000 2.254 207 E HA 0.567 4.917 4.350 0.000 0.000 0.261 207 E C 0.612 177.209 176.600 -0.003 0.000 1.051 207 E CA -0.242 56.156 56.400 -0.004 0.000 0.902 207 E CB 1.370 31.068 29.700 -0.003 0.000 1.168 207 E HN 0.675 nan 8.360 nan 0.000 0.423 208 S N 1.571 117.267 115.700 -0.006 0.000 2.368 208 S HA -0.355 4.115 4.470 0.000 0.000 0.226 208 S C 2.146 176.746 174.600 -0.000 0.000 1.044 208 S CA 1.394 59.590 58.200 -0.006 0.000 1.062 208 S CB -1.161 62.033 63.200 -0.009 0.000 0.931 208 S HN 0.696 nan 8.310 nan 0.000 0.440 209 A N 2.776 125.597 122.820 0.001 0.000 1.917 209 A HA -0.214 4.106 4.320 0.000 0.000 0.219 209 A C 2.000 179.590 177.584 0.010 0.000 1.182 209 A CA 1.960 54.000 52.037 0.005 0.000 0.633 209 A CB -1.052 17.951 19.000 0.005 0.000 0.819 209 A HN 0.621 nan 8.150 nan 0.000 0.448 210 D N 0.036 120.441 120.400 0.007 0.000 2.117 210 D HA -0.103 4.537 4.640 0.000 0.000 0.198 210 D C 1.978 178.287 176.300 0.015 0.000 0.982 210 D CA 1.111 55.116 54.000 0.009 0.000 0.828 210 D CB -0.403 40.399 40.800 0.003 0.000 0.967 210 D HN 0.486 nan 8.370 nan 0.000 0.464 211 L N 0.632 121.863 121.223 0.013 0.000 2.083 211 L HA -0.134 4.206 4.340 0.000 0.000 0.209 211 L C 2.541 179.429 176.870 0.031 0.000 1.083 211 L CA 0.881 55.733 54.840 0.020 0.000 0.752 211 L CB -0.230 41.834 42.059 0.008 0.000 0.899 211 L HN -0.081 nan 8.230 nan 0.000 0.433 212 R N 0.172 120.687 120.500 0.024 0.000 2.090 212 R HA -0.017 4.323 4.340 0.000 0.000 0.228 212 R C 2.313 178.642 176.300 0.048 0.000 1.110 212 R CA 1.331 57.448 56.100 0.028 0.000 0.973 212 R CB -0.945 29.364 30.300 0.015 0.000 0.869 212 R HN 0.327 nan 8.270 nan 0.000 0.440 213 A N 1.314 124.162 122.820 0.047 0.000 1.902 213 A HA -0.131 4.189 4.320 0.000 0.000 0.217 213 A C 2.173 179.816 177.584 0.099 0.000 1.181 213 A CA 1.076 53.152 52.037 0.066 0.000 0.623 213 A CB -0.501 18.525 19.000 0.044 0.000 0.818 213 A HN 0.203 nan 8.150 nan 0.000 0.443 214 L N -0.125 121.144 121.223 0.077 0.000 2.017 214 L HA -0.059 4.281 4.340 0.000 0.000 0.208 214 L C 2.671 179.637 176.870 0.160 0.000 1.073 214 L CA 2.211 57.110 54.840 0.098 0.000 0.745 214 L CB -0.947 41.147 42.059 0.059 0.000 0.894 214 L HN 0.345 nan 8.230 nan 0.000 0.432 215 A N -0.618 122.278 122.820 0.126 0.000 1.908 215 A HA -0.283 4.038 4.320 0.000 0.000 0.218 215 A C 2.493 180.180 177.584 0.173 0.000 1.181 215 A CA 2.130 54.249 52.037 0.136 0.000 0.627 215 A CB -0.658 18.391 19.000 0.081 0.000 0.818 215 A HN 0.511 nan 8.150 nan 0.000 0.445 216 K N -1.350 119.143 120.400 0.156 0.000 2.057 216 K HA -0.223 4.097 4.320 0.000 0.000 0.206 216 K C 2.002 178.741 176.600 0.232 0.000 1.050 216 K CA 1.643 58.042 56.287 0.187 0.000 0.935 216 K CB -0.338 32.242 32.500 0.134 0.000 0.715 216 K HN 0.703 nan 8.250 nan 0.000 0.439 217 H N 0.786 119.932 119.070 0.127 0.000 2.319 217 H HA -0.133 4.423 4.556 0.000 0.000 0.297 217 H C 1.947 177.366 175.328 0.151 0.000 1.097 217 H CA 2.294 58.409 56.048 0.112 0.000 1.285 217 H CB -0.174 29.631 29.762 0.073 0.000 1.368 217 H HN 0.133 nan 8.280 nan 0.000 0.495 218 L N -0.941 120.443 121.223 0.270 0.000 2.056 218 L HA -0.185 4.155 4.340 0.000 0.000 0.207 218 L C 2.310 179.390 176.870 0.351 0.000 1.078 218 L CA 1.394 56.417 54.840 0.304 0.000 0.749 218 L CB -0.616 41.653 42.059 0.349 0.000 0.901 218 L HN 0.356 nan 8.230 nan 0.000 0.433 219 Y N 1.295 121.690 120.300 0.158 0.000 2.165 219 Y HA -0.301 4.249 4.550 0.000 0.000 0.286 219 Y C 2.290 178.291 175.900 0.167 0.000 1.155 219 Y CA 1.774 59.944 58.100 0.116 0.000 1.164 219 Y CB -0.297 38.191 38.460 0.046 0.000 0.978 219 Y HN 0.235 nan 8.280 nan 0.000 0.513 220 D N -0.703 119.712 120.400 0.024 0.000 2.117 220 D HA -0.176 4.465 4.640 0.000 0.000 0.197 220 D C 2.486 178.732 176.300 -0.090 0.000 0.987 220 D CA 1.821 55.766 54.000 -0.091 0.000 0.829 220 D CB -0.600 40.184 40.800 -0.027 0.000 0.961 220 D HN 0.505 nan 8.370 nan 0.000 0.460 221 S N -0.393 115.281 115.700 -0.044 0.000 2.406 221 S HA -0.196 4.274 4.470 0.000 0.000 0.228 221 S C 2.181 176.872 174.600 0.152 0.000 1.020 221 S CA 0.461 58.664 58.200 0.006 0.000 0.965 221 S CB -0.797 62.372 63.200 -0.051 0.000 0.798 221 S HN 0.372 nan 8.310 nan 0.000 0.488 222 Y N 2.209 122.580 120.300 0.120 0.000 2.128 222 Y HA -0.097 4.453 4.550 0.000 0.000 0.284 222 Y C 2.102 177.950 175.900 -0.086 0.000 1.154 222 Y CA 1.714 59.794 58.100 -0.033 0.000 1.149 222 Y CB -0.315 38.118 38.460 -0.046 0.000 0.976 222 Y HN 0.180 nan 8.280 nan 0.000 0.505 223 I N 0.775 121.331 120.570 -0.024 0.000 2.286 223 I HA -0.268 3.902 4.170 0.000 0.000 0.248 223 I C 1.992 178.022 176.117 -0.145 0.000 1.115 223 I CA 1.634 62.856 61.300 -0.130 0.000 1.392 223 I CB -1.087 36.763 38.000 -0.250 0.000 1.065 223 I HN 0.317 nan 8.210 nan 0.000 0.418 224 K N -0.012 120.301 120.400 -0.144 0.000 2.296 224 K HA 0.013 4.333 4.320 0.000 0.000 0.200 224 K C 2.097 178.562 176.600 -0.224 0.000 1.048 224 K CA 0.842 57.041 56.287 -0.147 0.000 0.966 224 K CB 0.078 32.509 32.500 -0.114 0.000 0.754 224 K HN 0.141 nan 8.250 nan 0.000 0.466 225 S N 0.060 115.541 115.700 -0.365 0.000 2.456 225 S HA 0.137 4.607 4.470 0.000 0.000 0.224 225 S C -0.021 174.093 174.600 -0.810 0.000 1.035 225 S CA 0.293 58.108 58.200 -0.641 0.000 0.940 225 S CB 0.179 62.830 63.200 -0.915 0.000 0.799 225 S HN 0.062 nan 8.310 nan 0.000 0.508 226 F N 1.627 121.377 119.950 -0.334 0.000 2.347 226 F HA 0.433 4.960 4.527 0.000 0.000 0.366 226 F C -2.020 173.632 175.800 -0.247 0.000 1.107 226 F CA -2.551 55.239 58.000 -0.350 0.000 1.058 226 F CB 0.915 39.563 39.000 -0.588 0.000 1.236 226 F HN -0.088 nan 8.300 nan 0.000 0.456 227 P HA -0.157 nan 4.420 nan 0.000 0.215 227 P C 0.098 177.402 177.300 0.007 0.000 1.153 227 P CA 0.998 64.088 63.100 -0.018 0.000 0.853 227 P CB 0.365 32.058 31.700 -0.012 0.000 0.788 228 L N 0.686 121.920 121.223 0.019 0.000 2.264 228 L HA 0.314 4.654 4.340 0.000 0.000 0.287 228 L C 0.289 177.172 176.870 0.023 0.000 1.039 228 L CA -0.536 54.321 54.840 0.028 0.000 0.829 228 L CB -0.027 42.053 42.059 0.035 0.000 1.211 228 L HN -0.067 nan 8.230 nan 0.000 0.427 229 T N 0.512 115.099 114.554 0.056 0.000 2.847 229 T HA 0.238 4.589 4.350 0.000 0.000 0.279 229 T C 1.061 175.834 174.700 0.122 0.000 0.984 229 T CA -0.286 61.881 62.100 0.112 0.000 0.988 229 T CB 0.966 69.941 68.868 0.177 0.000 1.040 229 T HN 0.665 nan 8.240 nan 0.000 0.528 230 K N 0.329 120.828 120.400 0.166 0.000 2.097 230 K HA -0.064 4.257 4.320 0.000 0.000 0.206 230 K C 2.449 179.118 176.600 0.114 0.000 1.049 230 K CA 1.211 57.579 56.287 0.135 0.000 0.933 230 K CB -0.877 31.710 32.500 0.145 0.000 0.717 230 K HN 0.719 nan 8.250 nan 0.000 0.442 231 A N 1.705 124.601 122.820 0.125 0.000 1.873 231 A HA -0.260 4.060 4.320 0.000 0.000 0.218 231 A C 1.923 179.556 177.584 0.082 0.000 1.193 231 A CA 2.204 54.301 52.037 0.099 0.000 0.629 231 A CB -0.510 18.558 19.000 0.114 0.000 0.826 231 A HN 0.378 nan 8.150 nan 0.000 0.447 232 K N -0.212 120.239 120.400 0.084 0.000 2.026 232 K HA -0.012 4.309 4.320 0.000 0.000 0.208 232 K C 2.341 178.982 176.600 0.068 0.000 1.048 232 K CA 1.227 57.556 56.287 0.069 0.000 0.929 232 K CB -0.449 32.091 32.500 0.065 0.000 0.713 232 K HN 0.427 nan 8.250 nan 0.000 0.439 233 A N 1.897 124.764 122.820 0.078 0.000 1.892 233 A HA -0.206 4.114 4.320 0.000 0.000 0.218 233 A C 2.050 179.681 177.584 0.080 0.000 1.188 233 A CA 1.612 53.700 52.037 0.085 0.000 0.631 233 A CB -0.374 18.682 19.000 0.093 0.000 0.822 233 A HN 0.121 nan 8.150 nan 0.000 0.447 234 R N -0.341 120.204 120.500 0.074 0.000 2.148 234 R HA 0.097 4.437 4.340 0.000 0.000 0.223 234 R C 2.297 178.622 176.300 0.043 0.000 1.088 234 R CA 1.214 57.351 56.100 0.061 0.000 0.985 234 R CB -1.506 28.828 30.300 0.057 0.000 0.880 234 R HN 0.539 nan 8.270 nan 0.000 0.451 235 A N 1.335 124.180 122.820 0.043 0.000 1.902 235 A HA -0.097 4.223 4.320 0.000 0.000 0.217 235 A C 2.294 179.891 177.584 0.022 0.000 1.181 235 A CA 1.171 53.226 52.037 0.030 0.000 0.623 235 A CB -0.468 18.553 19.000 0.035 0.000 0.818 235 A HN 0.182 nan 8.150 nan 0.000 0.443 236 I N -0.912 119.677 120.570 0.032 0.000 2.202 236 I HA -0.211 3.959 4.170 0.000 0.000 0.242 236 I C 2.195 178.311 176.117 -0.003 0.000 1.091 236 I CA 0.803 62.118 61.300 0.025 0.000 1.368 236 I CB -0.323 37.708 38.000 0.051 0.000 1.058 236 I HN 0.202 nan 8.210 nan 0.000 0.410 237 L N 0.662 121.892 121.223 0.011 0.000 2.127 237 L HA -0.189 4.151 4.340 0.000 0.000 0.211 237 L C 2.670 179.512 176.870 -0.046 0.000 1.089 237 L CA 2.315 57.142 54.840 -0.022 0.000 0.757 237 L CB -1.315 40.771 42.059 0.044 0.000 0.899 237 L HN 0.445 nan 8.230 nan 0.000 0.434 238 T N -5.060 109.482 114.554 -0.019 0.000 3.065 238 T HA 0.282 4.632 4.350 0.000 0.000 0.252 238 T C 1.509 176.191 174.700 -0.030 0.000 1.099 238 T CA 0.462 62.550 62.100 -0.021 0.000 1.063 238 T CB 0.062 68.928 68.868 -0.003 0.000 0.948 238 T HN 0.384 nan 8.240 nan 0.000 0.506 239 G N 2.100 110.881 108.800 -0.032 0.000 2.148 239 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 239 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 239 G C 0.367 175.259 174.900 -0.015 0.000 0.981 239 G CA 0.249 45.331 45.100 -0.030 0.000 0.670 239 G HN 0.586 nan 8.290 nan 0.000 0.528 240 K N 1.328 121.725 120.400 -0.006 0.000 2.862 240 K HA 0.274 4.594 4.320 0.000 0.000 0.229 240 K C 0.636 177.240 176.600 0.007 0.000 1.107 240 K CA 0.725 57.012 56.287 0.000 0.000 1.222 240 K CB 0.076 32.577 32.500 0.003 0.000 1.067 240 K HN 0.560 nan 8.250 nan 0.000 0.464 241 T N -3.286 111.272 114.554 0.007 0.000 2.907 241 T HA 0.133 4.483 4.350 0.000 0.000 0.292 241 T C 1.239 175.946 174.700 0.010 0.000 1.043 241 T CA -0.888 61.219 62.100 0.013 0.000 1.003 241 T CB 1.697 70.576 68.868 0.019 0.000 1.084 241 T HN 0.110 nan 8.240 nan 0.000 0.483 242 T N -1.520 113.042 114.554 0.013 0.000 3.085 242 T HA 0.048 4.398 4.350 0.000 0.000 0.263 242 T C 0.243 174.951 174.700 0.014 0.000 1.127 242 T CA 0.098 62.205 62.100 0.012 0.000 1.103 242 T CB -0.521 68.354 68.868 0.012 0.000 0.921 242 T HN 0.642 nan 8.240 nan 0.000 0.510 243 D N 2.923 123.334 120.400 0.018 0.000 2.400 243 D HA 0.147 4.787 4.640 0.000 0.000 0.238 243 D C 0.378 176.691 176.300 0.022 0.000 1.157 243 D CA -0.110 53.904 54.000 0.023 0.000 0.889 243 D CB 0.732 41.550 40.800 0.029 0.000 1.199 243 D HN 0.591 nan 8.370 nan 0.000 0.436 244 K N -0.217 120.200 120.400 0.028 0.000 2.350 244 K HA 0.275 4.595 4.320 0.000 0.000 0.279 244 K C -0.055 176.566 176.600 0.035 0.000 1.027 244 K CA -0.540 55.766 56.287 0.030 0.000 0.969 244 K CB 0.476 32.999 32.500 0.039 0.000 0.954 244 K HN 0.055 nan 8.250 nan 0.000 0.474 245 S N 3.700 119.413 115.700 0.022 0.000 2.558 245 S HA 0.037 4.507 4.470 0.000 0.000 0.291 245 S C -1.990 172.641 174.600 0.051 0.000 1.306 245 S CA -0.831 57.377 58.200 0.013 0.000 1.056 245 S CB -0.225 62.963 63.200 -0.020 0.000 0.836 245 S HN 0.562 nan 8.310 nan 0.000 0.504 246 P HA 0.087 nan 4.420 nan 0.000 0.268 246 P C -0.361 177.044 177.300 0.176 0.000 1.208 246 P CA -0.292 62.895 63.100 0.144 0.000 0.777 246 P CB 0.284 32.093 31.700 0.181 0.000 0.875 247 F N 2.582 122.587 119.950 0.092 0.000 2.495 247 F HA 0.164 4.691 4.527 0.000 0.000 0.365 247 F C -0.114 175.774 175.800 0.145 0.000 1.090 247 F CA -0.025 58.031 58.000 0.093 0.000 1.235 247 F CB 0.473 39.512 39.000 0.064 0.000 1.119 247 F HN -0.043 nan 8.300 nan 0.000 0.562 248 V N 8.042 127.819 119.914 -0.229 0.000 2.406 248 V HA 0.184 4.304 4.120 0.000 0.000 0.272 248 V C -0.066 176.074 176.094 0.076 0.000 1.043 248 V CA -0.528 61.804 62.300 0.052 0.000 0.915 248 V CB 0.859 32.712 31.823 0.050 0.000 0.988 248 V HN 0.463 nan 8.190 nan 0.000 0.466 249 I N 6.596 127.270 120.570 0.174 0.000 2.297 249 I HA 0.267 4.437 4.170 0.000 0.000 0.291 249 I C 0.391 176.414 176.117 -0.157 0.000 1.033 249 I CA 0.063 61.361 61.300 -0.002 0.000 1.253 249 I CB 0.540 38.548 38.000 0.013 0.000 1.396 249 I HN 0.738 nan 8.210 nan 0.000 0.476 250 Y N 2.919 122.972 120.300 -0.411 0.000 2.563 250 Y HA 0.520 5.070 4.550 0.000 0.000 0.250 250 Y C -0.304 175.196 175.900 -0.667 0.000 1.126 250 Y CA -0.725 57.139 58.100 -0.393 0.000 1.231 250 Y CB 0.284 38.661 38.460 -0.138 0.000 1.288 250 Y HN 0.504 nan 8.280 nan 0.000 0.537 251 D N -1.172 118.379 120.400 -1.414 0.000 2.738 251 D HA 0.046 4.687 4.640 0.000 0.000 0.308 251 D C 0.597 176.507 176.300 -0.649 0.000 1.311 251 D CA -0.592 52.854 54.000 -0.924 0.000 0.799 251 D CB 0.538 41.072 40.800 -0.444 0.000 1.332 251 D HN 0.108 nan 8.370 nan 0.000 0.441 252 M N 0.330 119.845 119.600 -0.142 0.000 2.080 252 M HA -0.177 4.303 4.480 0.000 0.000 0.260 252 M C 0.895 177.126 176.300 -0.115 0.000 1.068 252 M CA 1.914 57.196 55.300 -0.029 0.000 1.109 252 M CB -0.354 32.270 32.600 0.040 0.000 1.342 252 M HN 0.350 nan 8.290 nan 0.000 0.405 253 N N 0.617 119.224 118.700 -0.156 0.000 2.069 253 N HA -0.151 4.589 4.740 0.000 0.000 0.191 253 N C 1.818 177.249 175.510 -0.133 0.000 1.031 253 N CA 2.078 55.053 53.050 -0.123 0.000 0.852 253 N CB -0.839 37.585 38.487 -0.105 0.000 1.018 253 N HN 0.538 nan 8.380 nan 0.000 0.423 254 S N 0.412 115.939 115.700 -0.288 0.000 2.423 254 S HA -0.045 4.425 4.470 0.000 0.000 0.231 254 S C 1.929 176.548 174.600 0.031 0.000 1.014 254 S CA 0.440 58.556 58.200 -0.140 0.000 0.965 254 S CB -0.518 62.374 63.200 -0.515 0.000 0.785 254 S HN 0.195 nan 8.310 nan 0.000 0.495 255 L N 1.549 122.695 121.223 -0.127 0.000 1.988 255 L HA 0.148 4.488 4.340 0.000 0.000 0.207 255 L C 2.633 179.472 176.870 -0.052 0.000 1.071 255 L CA 2.206 57.013 54.840 -0.055 0.000 0.744 255 L CB -0.815 41.225 42.059 -0.031 0.000 0.893 255 L HN 0.411 nan 8.230 nan 0.000 0.433 256 M N -1.422 118.147 119.600 -0.051 0.000 2.106 256 M HA -0.306 4.174 4.480 0.000 0.000 0.259 256 M C 2.354 178.607 176.300 -0.079 0.000 1.068 256 M CA 2.369 57.636 55.300 -0.055 0.000 1.100 256 M CB -0.117 32.460 32.600 -0.039 0.000 1.351 256 M HN 0.469 nan 8.290 nan 0.000 0.404 257 M N -0.696 118.869 119.600 -0.057 0.000 2.175 257 M HA -0.062 4.418 4.480 0.000 0.000 0.264 257 M C 1.629 177.767 176.300 -0.270 0.000 1.063 257 M CA 1.855 57.121 55.300 -0.058 0.000 1.119 257 M CB -0.236 32.419 32.600 0.091 0.000 1.377 257 M HN 0.397 nan 8.290 nan 0.000 0.415 258 G N -1.084 107.433 108.800 -0.473 0.000 2.985 258 G HA2 -0.039 3.921 3.960 0.000 0.000 0.209 258 G HA3 -0.039 3.921 3.960 0.000 0.000 0.209 258 G C 0.693 175.250 174.900 -0.572 0.000 1.165 258 G CA -0.158 44.226 45.100 -1.193 0.000 0.776 258 G HN 0.500 nan 8.290 nan 0.000 0.541 259 E N 0.790 120.808 120.200 -0.304 0.000 2.428 259 E HA -0.013 4.337 4.350 0.000 0.000 0.199 259 E C 0.556 177.049 176.600 -0.179 0.000 1.172 259 E CA 0.017 56.301 56.400 -0.193 0.000 0.941 259 E CB 0.233 29.855 29.700 -0.128 0.000 1.001 259 E HN 0.268 nan 8.360 nan 0.000 0.501 260 D N -0.222 120.041 120.400 -0.227 0.000 2.417 260 D HA -0.037 4.604 4.640 0.000 0.000 0.207 260 D C 1.477 177.695 176.300 -0.137 0.000 1.075 260 D CA 0.485 54.388 54.000 -0.162 0.000 0.851 260 D CB 0.467 41.177 40.800 -0.151 0.000 0.976 260 D HN 0.163 nan 8.370 nan 0.000 0.505 261 K N 0.427 120.728 120.400 -0.165 0.000 2.502 261 K HA 0.129 4.449 4.320 0.000 0.000 0.211 261 K C 1.077 177.636 176.600 -0.068 0.000 1.259 261 K CA -0.015 56.217 56.287 -0.093 0.000 0.983 261 K CB 0.739 33.202 32.500 -0.063 0.000 1.054 261 K HN 0.208 nan 8.250 nan 0.000 0.572 276 E N 1.339 121.498 120.200 -0.067 0.000 2.283 276 E HA 0.252 4.603 4.350 0.000 0.000 0.267 276 E C 0.748 177.291 176.600 -0.095 0.000 1.045 276 E CA -0.572 55.781 56.400 -0.079 0.000 0.884 276 E CB 1.843 31.482 29.700 -0.103 0.000 1.106 276 E HN 0.337 nan 8.360 nan 0.000 0.408 277 V N 2.749 122.625 119.914 -0.064 0.000 2.231 277 V HA -0.349 3.771 4.120 0.000 0.000 0.248 277 V C 2.205 178.232 176.094 -0.111 0.000 1.054 277 V CA 3.100 65.382 62.300 -0.030 0.000 1.015 277 V CB -1.012 30.841 31.823 0.051 0.000 0.638 277 V HN 0.887 nan 8.190 nan 0.000 0.444 278 A N -0.199 122.478 122.820 -0.238 0.000 1.927 278 A HA -0.228 4.092 4.320 0.000 0.000 0.220 278 A C 2.186 179.457 177.584 -0.520 0.000 1.185 278 A CA 2.541 54.317 52.037 -0.436 0.000 0.639 278 A CB -0.738 17.837 19.000 -0.709 0.000 0.820 278 A HN 0.677 nan 8.150 nan 0.000 0.451 279 I N -1.349 118.933 120.570 -0.480 0.000 2.500 279 I HA -0.180 3.991 4.170 0.000 0.000 0.252 279 I C 2.651 178.752 176.117 -0.028 0.000 1.142 279 I CA 0.823 61.950 61.300 -0.288 0.000 1.451 279 I CB -0.337 37.523 38.000 -0.233 0.000 1.093 279 I HN 0.338 nan 8.210 nan 0.000 0.430 280 R N 0.809 121.286 120.500 -0.038 0.000 2.092 280 R HA -0.080 4.260 4.340 0.000 0.000 0.231 280 R C 2.260 178.591 176.300 0.052 0.000 1.119 280 R CA 1.240 57.350 56.100 0.017 0.000 0.970 280 R CB -0.301 30.002 30.300 0.005 0.000 0.864 280 R HN 0.315 nan 8.270 nan 0.000 0.440 281 I N 0.155 120.757 120.570 0.053 0.000 2.252 281 I HA -0.260 3.910 4.170 0.000 0.000 0.245 281 I C 2.216 178.398 176.117 0.108 0.000 1.102 281 I CA 1.147 62.497 61.300 0.083 0.000 1.385 281 I CB -0.244 37.800 38.000 0.074 0.000 1.064 281 I HN 0.045 nan 8.210 nan 0.000 0.414 282 F N 1.645 121.594 119.950 -0.001 0.000 2.126 282 F HA -0.295 4.232 4.527 0.000 0.000 0.299 282 F C 2.636 178.457 175.800 0.035 0.000 1.096 282 F CA 1.678 59.692 58.000 0.024 0.000 1.255 282 F CB -0.128 38.943 39.000 0.119 0.000 0.997 282 F HN 0.065 nan 8.300 nan 0.000 0.479 283 Q N 0.181 120.112 119.800 0.217 0.000 2.123 283 Q HA -0.041 4.299 4.340 0.000 0.000 0.199 283 Q C 2.581 178.627 176.000 0.077 0.000 0.966 283 Q CA 1.248 57.141 55.803 0.149 0.000 0.845 283 Q CB -1.289 27.549 28.738 0.166 0.000 0.907 283 Q HN 0.566 nan 8.270 nan 0.000 0.439 284 G N 0.645 109.474 108.800 0.049 0.000 2.446 284 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 284 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 284 G C 1.676 176.616 174.900 0.066 0.000 1.168 284 G CA 1.098 46.222 45.100 0.040 0.000 0.771 284 G HN 0.394 nan 8.290 nan 0.000 0.551 285 C N -0.007 119.286 119.300 -0.011 0.000 2.429 285 C HA -0.045 4.416 4.460 0.000 0.000 0.277 285 C C 2.804 177.746 174.990 -0.080 0.000 1.262 285 C CA 1.185 60.170 59.018 -0.054 0.000 1.733 285 C CB -0.888 26.774 27.740 -0.129 0.000 2.010 285 C HN 0.669 nan 8.230 nan 0.000 0.483 286 Q N -0.221 119.492 119.800 -0.146 0.000 2.079 286 Q HA -0.211 4.129 4.340 0.000 0.000 0.200 286 Q C 2.069 178.057 176.000 -0.019 0.000 0.974 286 Q CA 1.588 57.321 55.803 -0.116 0.000 0.840 286 Q CB -0.393 28.260 28.738 -0.142 0.000 0.898 286 Q HN 0.660 nan 8.270 nan 0.000 0.430 287 F N 1.233 121.137 119.950 -0.078 0.000 2.126 287 F HA -0.209 4.319 4.527 0.000 0.000 0.299 287 F C 2.348 178.094 175.800 -0.091 0.000 1.096 287 F CA 1.860 59.821 58.000 -0.065 0.000 1.255 287 F CB -0.113 38.873 39.000 -0.024 0.000 0.997 287 F HN 0.058 nan 8.300 nan 0.000 0.479 288 R N 0.643 121.221 120.500 0.131 0.000 2.066 288 R HA -0.080 4.261 4.340 0.000 0.000 0.232 288 R C 2.246 178.472 176.300 -0.124 0.000 1.131 288 R CA 2.016 58.129 56.100 0.022 0.000 0.955 288 R CB -1.165 29.182 30.300 0.079 0.000 0.851 288 R HN 0.269 nan 8.270 nan 0.000 0.432 289 S N -0.204 115.421 115.700 -0.126 0.000 2.365 289 S HA -0.142 4.328 4.470 0.000 0.000 0.225 289 S C 1.961 176.403 174.600 -0.262 0.000 1.039 289 S CA 1.517 59.609 58.200 -0.180 0.000 1.033 289 S CB -0.447 62.680 63.200 -0.122 0.000 0.887 289 S HN 0.169 nan 8.310 nan 0.000 0.447 290 V N 2.044 121.764 119.914 -0.325 0.000 2.332 290 V HA -0.202 3.918 4.120 0.000 0.000 0.248 290 V C 2.399 178.264 176.094 -0.381 0.000 1.055 290 V CA 1.736 63.770 62.300 -0.442 0.000 1.038 290 V CB -0.639 30.758 31.823 -0.710 0.000 0.651 290 V HN 0.519 nan 8.190 nan 0.000 0.450 291 E N 0.057 120.023 120.200 -0.390 0.000 2.150 291 E HA -0.173 4.177 4.350 0.000 0.000 0.193 291 E C 2.308 178.792 176.600 -0.194 0.000 0.985 291 E CA 1.255 57.475 56.400 -0.299 0.000 0.814 291 E CB -0.254 29.265 29.700 -0.301 0.000 0.752 291 E HN 0.620 nan 8.360 nan 0.000 0.466 292 A N 1.097 123.808 122.820 -0.180 0.000 1.898 292 A HA -0.103 4.217 4.320 0.000 0.000 0.216 292 A C 2.519 180.021 177.584 -0.135 0.000 1.181 292 A CA 0.864 52.827 52.037 -0.124 0.000 0.620 292 A CB -0.549 18.363 19.000 -0.147 0.000 0.819 292 A HN 0.093 nan 8.150 nan 0.000 0.442 293 V N 0.357 120.144 119.914 -0.212 0.000 2.332 293 V HA -0.357 3.763 4.120 0.000 0.000 0.248 293 V C 2.640 178.641 176.094 -0.154 0.000 1.055 293 V CA 2.367 64.541 62.300 -0.211 0.000 1.038 293 V CB -1.029 30.640 31.823 -0.256 0.000 0.651 293 V HN 0.684 nan 8.190 nan 0.000 0.450 294 Q N -0.247 119.457 119.800 -0.160 0.000 2.084 294 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 294 Q C 2.231 178.147 176.000 -0.139 0.000 0.978 294 Q CA 1.789 57.509 55.803 -0.139 0.000 0.844 294 Q CB -0.235 28.416 28.738 -0.146 0.000 0.898 294 Q HN 0.705 nan 8.270 nan 0.000 0.426 295 E N 0.755 120.873 120.200 -0.137 0.000 2.072 295 E HA -0.154 4.196 4.350 0.000 0.000 0.191 295 E C 1.942 178.412 176.600 -0.216 0.000 0.985 295 E CA 0.938 57.212 56.400 -0.210 0.000 0.801 295 E CB -0.092 29.533 29.700 -0.125 0.000 0.750 295 E HN 0.343 nan 8.360 nan 0.000 0.452 296 I N 0.953 121.529 120.570 0.010 0.000 2.315 296 I HA -0.228 3.942 4.170 0.000 0.000 0.248 296 I C 2.296 178.404 176.117 -0.015 0.000 1.117 296 I CA 1.011 62.381 61.300 0.117 0.000 1.404 296 I CB -0.245 37.803 38.000 0.079 0.000 1.071 296 I HN 0.082 nan 8.210 nan 0.000 0.419 297 T N 0.030 114.533 114.554 -0.085 0.000 2.777 297 T HA -0.126 4.224 4.350 0.000 0.000 0.266 297 T C 1.837 176.459 174.700 -0.131 0.000 1.040 297 T CA 1.069 63.105 62.100 -0.107 0.000 1.141 297 T CB -0.127 68.692 68.868 -0.081 0.000 0.868 297 T HN 0.273 nan 8.240 nan 0.000 0.444 298 E N 0.478 120.594 120.200 -0.140 0.000 2.077 298 E HA -0.108 4.242 4.350 0.000 0.000 0.193 298 E C 1.886 178.392 176.600 -0.156 0.000 0.989 298 E CA 1.034 57.343 56.400 -0.151 0.000 0.800 298 E CB -0.462 29.128 29.700 -0.184 0.000 0.746 298 E HN 0.592 nan 8.360 nan 0.000 0.452 299 Y N 1.455 121.565 120.300 -0.318 0.000 2.145 299 Y HA -0.201 4.350 4.550 0.000 0.000 0.286 299 Y C 2.299 178.075 175.900 -0.207 0.000 1.145 299 Y CA 1.506 59.453 58.100 -0.256 0.000 1.148 299 Y CB -0.628 37.712 38.460 -0.200 0.000 0.981 299 Y HN 0.009 nan 8.280 nan 0.000 0.507 300 A N 0.387 122.990 122.820 -0.362 0.000 1.917 300 A HA -0.286 4.034 4.320 0.000 0.000 0.219 300 A C 2.176 179.300 177.584 -0.768 0.000 1.182 300 A CA 2.302 53.881 52.037 -0.762 0.000 0.633 300 A CB -0.704 17.712 19.000 -0.973 0.000 0.819 300 A HN 0.540 nan 8.150 nan 0.000 0.448 301 K N 0.325 120.488 120.400 -0.394 0.000 2.362 301 K HA -0.075 4.245 4.320 0.000 0.000 0.200 301 K C 2.016 178.573 176.600 -0.072 0.000 1.046 301 K CA 1.239 57.468 56.287 -0.097 0.000 0.952 301 K CB -0.090 32.397 32.500 -0.021 0.000 0.753 301 K HN 0.693 nan 8.250 nan 0.000 0.466 302 S N 0.175 115.765 115.700 -0.184 0.000 2.503 302 S HA 0.096 4.566 4.470 0.000 0.000 0.217 302 S C 0.728 175.319 174.600 -0.015 0.000 0.999 302 S CA -0.305 57.841 58.200 -0.090 0.000 0.914 302 S CB -0.186 62.918 63.200 -0.161 0.000 0.782 302 S HN 0.081 nan 8.310 nan 0.000 0.520 303 I N 3.551 124.014 120.570 -0.178 0.000 2.505 303 I HA 0.207 4.378 4.170 0.000 0.000 0.287 303 I C -2.456 173.678 176.117 0.028 0.000 1.104 303 I CA -2.155 59.090 61.300 -0.092 0.000 1.387 303 I CB 0.322 38.220 38.000 -0.169 0.000 1.404 303 I HN -0.009 nan 8.210 nan 0.000 0.528 304 P HA -0.001 nan 4.420 nan 0.000 0.260 304 P C 0.851 178.162 177.300 0.018 0.000 1.185 304 P CA 0.827 63.901 63.100 -0.044 0.000 0.763 304 P CB 0.525 32.139 31.700 -0.145 0.000 0.776 305 G N 2.922 111.743 108.800 0.035 0.000 2.254 305 G HA2 -0.360 3.600 3.960 0.000 0.000 0.225 305 G HA3 -0.360 3.600 3.960 0.000 0.000 0.225 305 G C 0.847 175.783 174.900 0.060 0.000 1.003 305 G CA 0.111 45.231 45.100 0.034 0.000 0.622 305 G HN 0.483 nan 8.290 nan 0.000 0.507 306 F N 2.290 122.219 119.950 -0.036 0.000 2.102 306 F HA -0.018 4.509 4.527 0.000 0.000 0.298 306 F C 2.652 178.434 175.800 -0.030 0.000 1.105 306 F CA 3.092 61.072 58.000 -0.034 0.000 1.239 306 F CB -0.110 38.861 39.000 -0.047 0.000 0.991 306 F HN 0.472 nan 8.300 nan 0.000 0.474 307 V N -1.925 118.062 119.914 0.121 0.000 3.510 307 V HA -0.056 4.064 4.120 0.000 0.000 0.270 307 V C 1.023 177.081 176.094 -0.061 0.000 1.201 307 V CA 1.729 64.041 62.300 0.020 0.000 1.166 307 V CB -1.432 30.447 31.823 0.092 0.000 0.825 307 V HN 0.396 nan 8.190 nan 0.000 0.484 308 N N 0.413 119.073 118.700 -0.066 0.000 2.412 308 N HA 0.299 5.039 4.740 0.000 0.000 0.184 308 N C 0.332 175.779 175.510 -0.105 0.000 1.101 308 N CA -0.085 52.925 53.050 -0.067 0.000 0.881 308 N CB 0.037 38.500 38.487 -0.040 0.000 0.969 308 N HN 0.449 nan 8.380 nan 0.000 0.459 309 L N 0.660 121.774 121.223 -0.181 0.000 2.453 309 L HA 0.094 4.435 4.340 0.000 0.000 0.261 309 L C 0.693 177.454 176.870 -0.182 0.000 1.179 309 L CA -0.618 54.101 54.840 -0.202 0.000 0.813 309 L CB 0.328 42.196 42.059 -0.318 0.000 1.110 309 L HN 0.154 nan 8.230 nan 0.000 0.466 310 D N 1.129 121.447 120.400 -0.137 0.000 2.586 310 D HA -0.092 4.548 4.640 0.000 0.000 0.234 310 D C 0.876 177.097 176.300 -0.131 0.000 1.132 310 D CA 0.010 53.945 54.000 -0.108 0.000 0.860 310 D CB 1.007 41.758 40.800 -0.082 0.000 1.159 310 D HN 0.294 nan 8.370 nan 0.000 0.490 311 L N 4.951 126.113 121.223 -0.102 0.000 2.081 311 L HA -0.230 4.110 4.340 0.000 0.000 0.212 311 L C 2.163 178.986 176.870 -0.079 0.000 1.080 311 L CA 1.349 56.133 54.840 -0.094 0.000 0.754 311 L CB -0.692 41.334 42.059 -0.056 0.000 0.893 311 L HN 0.516 nan 8.230 nan 0.000 0.433 312 N N -0.474 118.189 118.700 -0.062 0.000 2.166 312 N HA -0.173 4.567 4.740 0.000 0.000 0.186 312 N C 1.386 176.868 175.510 -0.047 0.000 1.019 312 N CA 1.419 54.443 53.050 -0.042 0.000 0.856 312 N CB -0.242 38.226 38.487 -0.032 0.000 0.993 312 N HN 0.388 nan 8.380 nan 0.000 0.426 313 D N 1.181 121.534 120.400 -0.079 0.000 2.149 313 D HA -0.068 4.572 4.640 0.000 0.000 0.201 313 D C 1.990 178.222 176.300 -0.112 0.000 0.972 313 D CA 0.653 54.602 54.000 -0.085 0.000 0.835 313 D CB -0.154 40.584 40.800 -0.105 0.000 0.966 313 D HN 0.364 nan 8.370 nan 0.000 0.476 314 Q N 0.205 119.875 119.800 -0.217 0.000 2.096 314 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 314 Q C 2.314 178.343 176.000 0.048 0.000 0.982 314 Q CA 0.966 56.616 55.803 -0.255 0.000 0.850 314 Q CB -0.040 28.488 28.738 -0.350 0.000 0.901 314 Q HN 0.170 nan 8.270 nan 0.000 0.422 315 V N 0.511 120.432 119.914 0.012 0.000 2.295 315 V HA -0.254 3.866 4.120 0.000 0.000 0.246 315 V C 2.217 178.340 176.094 0.049 0.000 1.049 315 V CA 2.163 64.483 62.300 0.034 0.000 1.024 315 V CB -0.799 31.027 31.823 0.005 0.000 0.648 315 V HN 0.437 nan 8.190 nan 0.000 0.447 316 T N 0.578 115.165 114.554 0.056 0.000 2.684 316 T HA -0.179 4.171 4.350 0.000 0.000 0.267 316 T C 1.880 176.688 174.700 0.181 0.000 1.036 316 T CA 1.716 63.889 62.100 0.123 0.000 1.148 316 T CB -0.344 68.581 68.868 0.094 0.000 0.863 316 T HN 0.297 nan 8.240 nan 0.000 0.436 317 L N 0.275 121.585 121.223 0.145 0.000 2.042 317 L HA -0.075 4.265 4.340 0.000 0.000 0.210 317 L C 2.498 179.465 176.870 0.161 0.000 1.076 317 L CA 1.176 56.124 54.840 0.180 0.000 0.749 317 L CB -0.620 41.591 42.059 0.254 0.000 0.893 317 L HN 0.269 nan 8.230 nan 0.000 0.432 318 L N -0.296 121.013 121.223 0.144 0.000 2.072 318 L HA -0.203 4.137 4.340 0.000 0.000 0.205 318 L C 2.727 179.579 176.870 -0.031 0.000 1.079 318 L CA 1.151 56.019 54.840 0.047 0.000 0.752 318 L CB -0.516 41.569 42.059 0.043 0.000 0.906 318 L HN 0.249 nan 8.230 nan 0.000 0.436 319 K N -0.047 120.325 120.400 -0.047 0.000 2.044 319 K HA -0.244 4.076 4.320 0.000 0.000 0.210 319 K C 2.110 178.531 176.600 -0.297 0.000 1.049 319 K CA 2.017 58.184 56.287 -0.200 0.000 0.927 319 K CB -0.211 32.139 32.500 -0.251 0.000 0.713 319 K HN 0.205 nan 8.250 nan 0.000 0.443 320 Y N -0.756 119.498 120.300 -0.077 0.000 2.397 320 Y HA 0.092 4.642 4.550 0.000 0.000 0.292 320 Y C 2.399 178.282 175.900 -0.030 0.000 1.115 320 Y CA 0.977 59.035 58.100 -0.070 0.000 1.208 320 Y CB -0.083 38.312 38.460 -0.109 0.000 1.046 320 Y HN 0.216 nan 8.280 nan 0.000 0.552 321 G N -0.265 108.586 108.800 0.085 0.000 2.494 321 G HA2 -0.138 3.823 3.960 0.000 0.000 0.216 321 G HA3 -0.138 3.823 3.960 0.000 0.000 0.216 321 G C 1.702 176.554 174.900 -0.079 0.000 1.140 321 G CA 1.018 46.128 45.100 0.016 0.000 0.801 321 G HN 0.319 nan 8.290 nan 0.000 0.536 322 V N -1.053 118.780 119.914 -0.135 0.000 2.287 322 V HA -0.221 3.899 4.120 0.000 0.000 0.248 322 V C 2.313 178.159 176.094 -0.413 0.000 1.053 322 V CA 2.383 64.526 62.300 -0.262 0.000 1.027 322 V CB -1.271 30.358 31.823 -0.322 0.000 0.646 322 V HN 0.386 nan 8.190 nan 0.000 0.447 323 H N 0.663 119.522 119.070 -0.352 0.000 2.423 323 H HA 0.001 4.557 4.556 0.000 0.000 0.297 323 H C 2.414 177.228 175.328 -0.857 0.000 1.075 323 H CA 1.817 57.497 56.048 -0.614 0.000 1.342 323 H CB -0.068 29.401 29.762 -0.487 0.000 1.395 323 H HN 0.565 nan 8.280 nan 0.000 0.530 324 E N 0.097 120.107 120.200 -0.317 0.000 2.110 324 E HA -0.144 4.206 4.350 0.000 0.000 0.193 324 E C 1.657 178.105 176.600 -0.253 0.000 0.988 324 E CA 0.846 57.115 56.400 -0.219 0.000 0.804 324 E CB 0.121 29.774 29.700 -0.079 0.000 0.745 324 E HN 0.396 nan 8.360 nan 0.000 0.458 325 I N 1.044 121.464 120.570 -0.250 0.000 2.252 325 I HA -0.212 3.958 4.170 0.000 0.000 0.245 325 I C 2.384 178.348 176.117 -0.256 0.000 1.102 325 I CA 1.097 62.270 61.300 -0.210 0.000 1.385 325 I CB -0.937 36.965 38.000 -0.162 0.000 1.064 325 I HN 0.149 nan 8.210 nan 0.000 0.414 326 I N 0.161 120.509 120.570 -0.370 0.000 2.151 326 I HA -0.385 3.785 4.170 0.000 0.000 0.243 326 I C 2.650 178.646 176.117 -0.202 0.000 1.080 326 I CA 1.909 63.003 61.300 -0.344 0.000 1.339 326 I CB -0.528 37.196 38.000 -0.460 0.000 1.039 326 I HN 0.184 nan 8.210 nan 0.000 0.409 327 Y N 0.112 120.322 120.300 -0.149 0.000 2.242 327 Y HA -0.219 4.331 4.550 0.000 0.000 0.291 327 Y C 2.852 178.681 175.900 -0.119 0.000 1.137 327 Y CA 0.921 58.921 58.100 -0.167 0.000 1.181 327 Y CB -0.768 37.515 38.460 -0.295 0.000 0.989 327 Y HN 0.130 nan 8.280 nan 0.000 0.527 328 T N 0.474 115.019 114.554 -0.015 0.000 2.746 328 T HA -0.196 4.154 4.350 0.000 0.000 0.267 328 T C 1.771 176.471 174.700 -0.000 0.000 1.039 328 T CA 1.583 63.656 62.100 -0.046 0.000 1.142 328 T CB -0.271 68.603 68.868 0.010 0.000 0.866 328 T HN 0.330 nan 8.240 nan 0.000 0.444 329 M N 0.118 119.692 119.600 -0.045 0.000 2.349 329 M HA 0.119 4.599 4.480 0.000 0.000 0.266 329 M C 2.183 178.476 176.300 -0.012 0.000 1.076 329 M CA 0.666 55.928 55.300 -0.062 0.000 1.126 329 M CB -0.373 32.093 32.600 -0.223 0.000 1.392 329 M HN 0.143 nan 8.290 nan 0.000 0.440 330 L N 1.188 122.411 121.223 0.001 0.000 2.079 330 L HA -0.094 4.246 4.340 0.000 0.000 0.210 330 L C 2.575 179.470 176.870 0.041 0.000 1.081 330 L CA 1.946 56.795 54.840 0.015 0.000 0.752 330 L CB -0.773 41.302 42.059 0.027 0.000 0.896 330 L HN 0.219 nan 8.230 nan 0.000 0.433 331 A N -1.628 121.247 122.820 0.093 0.000 1.940 331 A HA -0.215 4.106 4.320 0.000 0.000 0.219 331 A C 2.395 180.068 177.584 0.148 0.000 1.176 331 A CA 1.975 54.093 52.037 0.136 0.000 0.631 331 A CB -0.927 18.189 19.000 0.193 0.000 0.814 331 A HN 0.514 nan 8.150 nan 0.000 0.446 332 S N -0.349 115.437 115.700 0.143 0.000 2.419 332 S HA -0.037 4.433 4.470 0.000 0.000 0.233 332 S C 1.431 176.100 174.600 0.115 0.000 1.016 332 S CA 1.249 59.529 58.200 0.134 0.000 0.974 332 S CB -0.306 62.965 63.200 0.119 0.000 0.786 332 S HN 0.546 nan 8.310 nan 0.000 0.492 333 L N -0.165 121.118 121.223 0.100 0.000 2.592 333 L HA 0.316 4.656 4.340 0.000 0.000 0.227 333 L C 0.336 177.300 176.870 0.156 0.000 1.127 333 L CA 0.165 55.073 54.840 0.114 0.000 0.884 333 L CB -0.217 41.890 42.059 0.080 0.000 1.065 333 L HN 0.248 nan 8.230 nan 0.000 0.457 334 M N 0.676 120.366 119.600 0.151 0.000 2.508 334 M HA 0.287 4.767 4.480 0.000 0.000 0.327 334 M C -0.560 175.896 176.300 0.260 0.000 1.160 334 M CA -0.522 54.904 55.300 0.211 0.000 0.980 334 M CB 2.070 34.730 32.600 0.100 0.000 1.693 334 M HN 0.053 nan 8.290 nan 0.000 0.452 335 N N 1.034 119.947 118.700 0.355 0.000 2.890 335 N HA 0.370 5.110 4.740 0.000 0.000 0.317 335 N C -0.144 175.560 175.510 0.323 0.000 1.355 335 N CA -1.006 52.214 53.050 0.283 0.000 0.803 335 N CB 0.394 39.015 38.487 0.224 0.000 1.465 335 N HN 0.580 nan 8.380 nan 0.000 0.591 336 K N -1.701 118.823 120.400 0.206 0.000 2.442 336 K HA -0.009 4.312 4.320 0.000 0.000 0.198 336 K C -0.380 176.242 176.600 0.037 0.000 1.042 336 K CA 1.199 57.567 56.287 0.135 0.000 0.958 336 K CB -0.100 32.448 32.500 0.080 0.000 0.766 336 K HN 0.374 nan 8.250 nan 0.000 0.474 337 D N 0.469 120.949 120.400 0.135 0.000 2.366 337 D HA 0.147 4.787 4.640 0.000 0.000 0.205 337 D C 0.802 177.171 176.300 0.114 0.000 1.022 337 D CA 0.875 54.950 54.000 0.126 0.000 0.868 337 D CB 1.109 42.048 40.800 0.232 0.000 0.953 337 D HN 0.440 nan 8.370 nan 0.000 0.514 338 G N -0.585 108.351 108.800 0.226 0.000 2.325 338 G HA2 0.368 4.328 3.960 0.000 0.000 0.295 338 G HA3 0.368 4.328 3.960 0.000 0.000 0.295 338 G C -2.085 172.899 174.900 0.140 0.000 1.274 338 G CA -0.266 44.772 45.100 -0.104 0.000 0.857 338 G HN 0.050 nan 8.290 nan 0.000 0.499 339 V N 0.137 119.898 119.914 -0.255 0.000 2.808 339 V HA 0.681 4.801 4.120 0.000 0.000 0.308 339 V C -0.547 175.567 176.094 0.032 0.000 1.099 339 V CA -0.888 61.431 62.300 0.033 0.000 0.920 339 V CB 1.634 33.470 31.823 0.021 0.000 1.014 339 V HN 0.804 nan 8.190 nan 0.000 0.425 340 L N 7.085 128.438 121.223 0.216 0.000 2.410 340 L HA 0.470 4.810 4.340 0.000 0.000 0.273 340 L C 0.145 177.096 176.870 0.134 0.000 1.152 340 L CA 0.198 55.177 54.840 0.231 0.000 0.855 340 L CB 0.668 42.858 42.059 0.218 0.000 1.129 340 L HN 0.673 nan 8.230 nan 0.000 0.463 341 I N -1.259 119.391 120.570 0.134 0.000 3.108 341 I HA 0.527 4.697 4.170 0.000 0.000 0.312 341 I C 0.148 176.324 176.117 0.098 0.000 1.095 341 I CA -0.954 60.406 61.300 0.100 0.000 1.000 341 I CB 2.058 40.112 38.000 0.091 0.000 1.229 341 I HN 0.532 nan 8.210 nan 0.000 0.454 342 S N 2.320 118.069 115.700 0.081 0.000 3.572 342 S HA -0.169 4.301 4.470 0.000 0.000 0.394 342 S C 0.382 175.025 174.600 0.072 0.000 0.923 342 S CA 1.342 59.584 58.200 0.069 0.000 1.291 342 S CB -1.531 61.696 63.200 0.045 0.000 0.914 342 S HN 1.005 nan 8.310 nan 0.000 0.545 343 E N -1.778 118.465 120.200 0.072 0.000 2.971 343 E HA -0.262 4.088 4.350 0.000 0.000 0.278 343 E C 0.912 177.556 176.600 0.073 0.000 1.009 343 E CA 0.933 57.371 56.400 0.064 0.000 0.862 343 E CB -1.977 27.755 29.700 0.054 0.000 1.436 343 E HN 1.757 nan 8.360 nan 0.000 0.434 344 G N -0.185 108.670 108.800 0.092 0.000 2.143 344 G HA2 -0.405 3.555 3.960 0.000 0.000 0.249 344 G HA3 -0.405 3.555 3.960 0.000 0.000 0.249 344 G C 0.575 175.546 174.900 0.118 0.000 0.981 344 G CA 0.583 45.750 45.100 0.112 0.000 0.665 344 G HN 0.406 nan 8.290 nan 0.000 0.528 345 Q N -0.373 119.493 119.800 0.109 0.000 2.432 345 Q HA 0.315 4.655 4.340 0.000 0.000 0.205 345 Q C 1.413 177.512 176.000 0.165 0.000 0.945 345 Q CA 0.760 56.631 55.803 0.113 0.000 0.924 345 Q CB 0.521 29.305 28.738 0.077 0.000 1.016 345 Q HN 0.655 nan 8.270 nan 0.000 0.503 346 G N -0.053 108.859 108.800 0.188 0.000 2.574 346 G HA2 0.513 4.473 3.960 0.000 0.000 0.299 346 G HA3 0.513 4.473 3.960 0.000 0.000 0.299 346 G C -2.011 173.075 174.900 0.310 0.000 1.298 346 G CA -0.517 44.736 45.100 0.256 0.000 0.952 346 G HN 0.099 nan 8.290 nan 0.000 0.477 347 F N 1.654 121.697 119.950 0.155 0.000 2.659 347 F HA 0.602 5.129 4.527 0.000 0.000 0.342 347 F C -0.222 175.676 175.800 0.164 0.000 1.168 347 F CA -1.070 57.016 58.000 0.143 0.000 1.003 347 F CB 1.884 40.948 39.000 0.107 0.000 1.267 347 F HN 0.427 nan 8.300 nan 0.000 0.463 348 M N 6.537 125.998 119.600 -0.231 0.000 2.144 348 M HA 0.312 4.793 4.480 0.000 0.000 0.356 348 M C -0.004 176.126 176.300 -0.283 0.000 1.217 348 M CA -0.314 54.924 55.300 -0.104 0.000 1.087 348 M CB 0.954 33.608 32.600 0.091 0.000 1.609 348 M HN 0.749 nan 8.290 nan 0.000 0.467 349 T N 1.566 116.081 114.554 -0.066 0.000 2.918 349 T HA 0.201 4.551 4.350 0.000 0.000 0.302 349 T C 0.960 175.664 174.700 0.007 0.000 1.045 349 T CA -0.494 61.576 62.100 -0.050 0.000 1.114 349 T CB 1.086 70.028 68.868 0.124 0.000 0.965 349 T HN 0.949 nan 8.240 nan 0.000 0.540 350 R N 1.357 121.744 120.500 -0.189 0.000 2.081 350 R HA -0.127 4.213 4.340 0.000 0.000 0.235 350 R C 2.190 178.397 176.300 -0.156 0.000 1.131 350 R CA 1.844 57.677 56.100 -0.445 0.000 0.960 350 R CB -0.230 29.499 30.300 -0.952 0.000 0.856 350 R HN 0.898 nan 8.270 nan 0.000 0.436 351 E N -0.411 119.760 120.200 -0.049 0.000 2.077 351 E HA -0.222 4.128 4.350 0.000 0.000 0.193 351 E C 1.726 178.398 176.600 0.121 0.000 0.989 351 E CA 1.362 57.782 56.400 0.033 0.000 0.800 351 E CB -0.238 29.500 29.700 0.063 0.000 0.746 351 E HN 0.294 nan 8.360 nan 0.000 0.452 352 F N 1.524 121.490 119.950 0.027 0.000 2.102 352 F HA -0.172 4.355 4.527 0.000 0.000 0.298 352 F C 1.916 177.753 175.800 0.061 0.000 1.105 352 F CA 1.281 59.312 58.000 0.051 0.000 1.239 352 F CB -0.336 38.700 39.000 0.061 0.000 0.991 352 F HN -0.089 nan 8.300 nan 0.000 0.474 353 L N 0.253 121.441 121.223 -0.058 0.000 2.046 353 L HA -0.241 4.099 4.340 0.000 0.000 0.208 353 L C 2.584 179.424 176.870 -0.050 0.000 1.077 353 L CA 1.743 56.523 54.840 -0.101 0.000 0.747 353 L CB -0.729 41.410 42.059 0.134 0.000 0.896 353 L HN 0.084 nan 8.230 nan 0.000 0.432 354 K N -0.132 120.265 120.400 -0.005 0.000 2.283 354 K HA -0.134 4.186 4.320 0.000 0.000 0.202 354 K C 2.104 178.701 176.600 -0.005 0.000 1.048 354 K CA 1.333 57.627 56.287 0.012 0.000 0.948 354 K CB 0.060 32.562 32.500 0.005 0.000 0.742 354 K HN 0.367 nan 8.250 nan 0.000 0.458 355 S N 0.060 115.738 115.700 -0.038 0.000 2.558 355 S HA 0.082 4.552 4.470 0.000 0.000 0.217 355 S C 0.752 175.319 174.600 -0.055 0.000 0.975 355 S CA -0.347 57.839 58.200 -0.024 0.000 0.912 355 S CB -0.246 62.965 63.200 0.019 0.000 0.776 355 S HN 0.125 nan 8.310 nan 0.000 0.526 356 L N 3.254 124.419 121.223 -0.097 0.000 2.485 356 L HA 0.176 4.516 4.340 0.000 0.000 0.275 356 L C 1.039 177.942 176.870 0.055 0.000 1.207 356 L CA -0.533 54.271 54.840 -0.060 0.000 0.855 356 L CB 0.318 42.360 42.059 -0.028 0.000 1.114 356 L HN 0.450 nan 8.230 nan 0.000 0.485 357 R N 2.748 123.286 120.500 0.065 0.000 2.638 357 R HA -0.076 4.264 4.340 0.000 0.000 0.268 357 R C 0.985 177.387 176.300 0.171 0.000 1.006 357 R CA -0.058 56.103 56.100 0.101 0.000 1.088 357 R CB 0.364 30.714 30.300 0.083 0.000 0.950 357 R HN 0.634 nan 8.270 nan 0.000 0.419 358 K N 2.968 123.424 120.400 0.092 0.000 2.063 358 K HA -0.275 4.045 4.320 0.000 0.000 0.225 358 K C -0.996 175.619 176.600 0.025 0.000 0.954 358 K CA 2.881 59.195 56.287 0.045 0.000 0.988 358 K CB -1.285 31.222 32.500 0.011 0.000 0.842 358 K HN 0.652 nan 8.250 nan 0.000 0.475 359 P HA -0.141 nan 4.420 nan 0.000 0.215 359 P C 1.092 178.305 177.300 -0.145 0.000 1.157 359 P CA 1.778 64.753 63.100 -0.208 0.000 0.868 359 P CB -0.116 31.336 31.700 -0.413 0.000 0.788 360 F N -0.615 119.437 119.950 0.171 0.000 2.367 360 F HA 0.115 4.642 4.527 0.000 0.000 0.298 360 F C 2.515 178.473 175.800 0.263 0.000 1.094 360 F CA 1.265 59.472 58.000 0.345 0.000 1.409 360 F CB -1.554 37.549 39.000 0.171 0.000 1.064 360 F HN -0.073 nan 8.300 nan 0.000 0.528 361 G N -0.775 108.181 108.800 0.259 0.000 2.679 361 G HA2 -0.138 3.822 3.960 0.000 0.000 0.212 361 G HA3 -0.138 3.822 3.960 0.000 0.000 0.212 361 G C 1.025 175.984 174.900 0.098 0.000 1.137 361 G CA 0.626 45.810 45.100 0.140 0.000 0.787 361 G HN 0.217 nan 8.290 nan 0.000 0.534 362 D N -0.512 119.906 120.400 0.029 0.000 2.360 362 D HA 0.106 4.746 4.640 0.000 0.000 0.210 362 D C 1.570 177.812 176.300 -0.096 0.000 1.047 362 D CA -0.203 53.748 54.000 -0.081 0.000 0.854 362 D CB 0.041 40.712 40.800 -0.214 0.000 0.936 362 D HN 0.329 nan 8.370 nan 0.000 0.514 363 F N 0.398 120.373 119.950 0.042 0.000 2.098 363 F HA -0.073 4.454 4.527 0.000 0.000 0.294 363 F C 2.366 178.224 175.800 0.096 0.000 1.107 363 F CA 0.845 58.885 58.000 0.067 0.000 1.234 363 F CB -0.021 39.050 39.000 0.119 0.000 1.002 363 F HN -0.118 nan 8.300 nan 0.000 0.472 364 M N -0.001 119.791 119.600 0.320 0.000 2.334 364 M HA -0.051 4.429 4.480 0.000 0.000 0.266 364 M C 1.899 178.355 176.300 0.260 0.000 1.082 364 M CA 1.115 56.556 55.300 0.235 0.000 1.141 364 M CB -0.201 32.567 32.600 0.279 0.000 1.380 364 M HN -0.029 nan 8.290 nan 0.000 0.440 365 E N 0.517 120.886 120.200 0.283 0.000 2.070 365 E HA -0.163 4.187 4.350 0.000 0.000 0.197 365 E C -0.946 175.782 176.600 0.214 0.000 1.004 365 E CA 2.065 58.640 56.400 0.291 0.000 0.805 365 E CB -1.455 28.335 29.700 0.150 0.000 0.744 365 E HN 0.302 nan 8.360 nan 0.000 0.451 366 P HA -0.178 nan 4.420 nan 0.000 0.218 366 P C 0.728 178.059 177.300 0.053 0.000 1.148 366 P CA 1.724 64.855 63.100 0.052 0.000 0.822 366 P CB -0.042 31.641 31.700 -0.027 0.000 0.784 367 K N -1.411 118.989 120.400 0.001 0.000 2.062 367 K HA -0.030 4.290 4.320 0.000 0.000 0.205 367 K C 2.045 178.672 176.600 0.044 0.000 1.051 367 K CA 1.133 57.389 56.287 -0.052 0.000 0.941 367 K CB -1.207 31.182 32.500 -0.185 0.000 0.719 367 K HN 0.184 nan 8.250 nan 0.000 0.440 368 F N 2.628 122.639 119.950 0.102 0.000 2.095 368 F HA -0.154 4.373 4.527 0.000 0.000 0.298 368 F C 2.386 178.246 175.800 0.101 0.000 1.104 368 F CA 1.475 59.535 58.000 0.100 0.000 1.232 368 F CB -0.434 38.612 39.000 0.076 0.000 0.987 368 F HN 0.149 nan 8.300 nan 0.000 0.475 369 E N -0.729 119.641 120.200 0.283 0.000 2.077 369 E HA -0.241 4.109 4.350 0.000 0.000 0.193 369 E C 2.100 178.809 176.600 0.183 0.000 0.989 369 E CA 1.428 57.943 56.400 0.193 0.000 0.800 369 E CB -0.553 29.236 29.700 0.148 0.000 0.746 369 E HN 0.411 nan 8.360 nan 0.000 0.452 370 F N 1.911 121.899 119.950 0.063 0.000 2.069 370 F HA -0.218 4.309 4.527 0.000 0.000 0.298 370 F C 2.285 178.151 175.800 0.109 0.000 1.113 370 F CA 1.620 59.654 58.000 0.057 0.000 1.214 370 F CB -0.430 38.563 39.000 -0.012 0.000 0.978 370 F HN -0.052 nan 8.300 nan 0.000 0.474 371 A N -0.049 122.809 122.820 0.063 0.000 1.940 371 A HA -0.146 4.174 4.320 0.000 0.000 0.219 371 A C 2.325 179.918 177.584 0.014 0.000 1.176 371 A CA 2.004 54.047 52.037 0.010 0.000 0.631 371 A CB -1.452 17.616 19.000 0.115 0.000 0.814 371 A HN 0.323 nan 8.150 nan 0.000 0.446 372 V N 0.055 120.006 119.914 0.063 0.000 2.343 372 V HA -0.285 3.835 4.120 0.000 0.000 0.247 372 V C 2.463 178.552 176.094 -0.010 0.000 1.051 372 V CA 2.460 64.794 62.300 0.057 0.000 1.036 372 V CB -0.614 31.260 31.823 0.086 0.000 0.654 372 V HN 0.588 nan 8.190 nan 0.000 0.451 373 K N -1.001 119.369 120.400 -0.050 0.000 2.103 373 K HA -0.101 4.219 4.320 0.000 0.000 0.204 373 K C 2.092 178.606 176.600 -0.142 0.000 1.052 373 K CA 1.432 57.670 56.287 -0.081 0.000 0.945 373 K CB -0.288 32.176 32.500 -0.059 0.000 0.722 373 K HN 0.399 nan 8.250 nan 0.000 0.443 374 F N 2.873 122.560 119.950 -0.439 0.000 2.146 374 F HA -0.146 4.381 4.527 0.000 0.000 0.298 374 F C 1.675 177.320 175.800 -0.259 0.000 1.096 374 F CA 1.356 59.073 58.000 -0.471 0.000 1.275 374 F CB -0.136 38.365 39.000 -0.832 0.000 1.008 374 F HN 0.002 nan 8.300 nan 0.000 0.480 375 N N 0.726 119.380 118.700 -0.078 0.000 2.289 375 N HA -0.124 4.617 4.740 0.000 0.000 0.184 375 N C 1.859 177.288 175.510 -0.135 0.000 1.016 375 N CA 1.122 54.125 53.050 -0.080 0.000 0.872 375 N CB -0.691 37.814 38.487 0.030 0.000 0.973 375 N HN 0.393 nan 8.380 nan 0.000 0.433 376 A N 0.543 123.282 122.820 -0.136 0.000 2.125 376 A HA -0.013 4.307 4.320 0.000 0.000 0.219 376 A C 2.050 179.530 177.584 -0.173 0.000 1.156 376 A CA 0.619 52.584 52.037 -0.120 0.000 0.671 376 A CB -0.499 18.447 19.000 -0.090 0.000 0.794 376 A HN 0.246 nan 8.150 nan 0.000 0.459 377 L N -1.062 119.985 121.223 -0.293 0.000 2.478 377 L HA -0.008 4.333 4.340 0.000 0.000 0.223 377 L C 0.231 176.919 176.870 -0.302 0.000 1.140 377 L CA 0.402 55.031 54.840 -0.351 0.000 0.842 377 L CB -0.624 41.103 42.059 -0.553 0.000 0.953 377 L HN 0.458 nan 8.230 nan 0.000 0.452 378 E N 0.862 120.930 120.200 -0.220 0.000 2.297 378 E HA -0.211 4.139 4.350 0.000 0.000 0.228 378 E C -0.265 176.314 176.600 -0.036 0.000 1.213 378 E CA 0.033 56.378 56.400 -0.092 0.000 0.712 378 E CB -1.614 28.079 29.700 -0.012 0.000 1.202 378 E HN 0.460 nan 8.360 nan 0.000 0.376 379 L N 1.091 122.211 121.223 -0.172 0.000 2.436 379 L HA 0.218 4.558 4.340 0.000 0.000 0.265 379 L C 1.015 177.900 176.870 0.025 0.000 1.168 379 L CA -0.215 54.568 54.840 -0.095 0.000 0.815 379 L CB 0.288 42.206 42.059 -0.234 0.000 1.109 379 L HN 0.157 nan 8.230 nan 0.000 0.462 380 D N -1.036 119.407 120.400 0.071 0.000 2.494 380 D HA 0.122 4.762 4.640 0.000 0.000 0.259 380 D C 0.303 176.618 176.300 0.024 0.000 1.109 380 D CA -0.665 53.361 54.000 0.043 0.000 1.040 380 D CB 0.631 41.436 40.800 0.009 0.000 1.175 380 D HN 0.362 nan 8.370 nan 0.000 0.584 381 D N -0.584 119.844 120.400 0.047 0.000 2.182 381 D HA -0.179 4.461 4.640 0.000 0.000 0.201 381 D C 1.913 178.116 176.300 -0.161 0.000 0.986 381 D CA 1.975 55.962 54.000 -0.023 0.000 0.847 381 D CB -0.091 40.860 40.800 0.252 0.000 0.942 381 D HN 0.501 nan 8.370 nan 0.000 0.467 382 S N 1.149 116.796 115.700 -0.090 0.000 2.368 382 S HA -0.157 4.313 4.470 0.000 0.000 0.224 382 S C 1.573 176.144 174.600 -0.049 0.000 1.029 382 S CA 0.962 59.077 58.200 -0.142 0.000 0.988 382 S CB -0.162 62.832 63.200 -0.345 0.000 0.838 382 S HN 0.041 nan 8.310 nan 0.000 0.462 383 D N 2.160 122.554 120.400 -0.010 0.000 2.104 383 D HA -0.048 4.592 4.640 0.000 0.000 0.194 383 D C 2.065 178.413 176.300 0.079 0.000 0.994 383 D CA 1.198 55.229 54.000 0.052 0.000 0.830 383 D CB -0.539 40.296 40.800 0.058 0.000 0.959 383 D HN 0.380 nan 8.370 nan 0.000 0.452 384 L N 0.808 122.047 121.223 0.028 0.000 2.131 384 L HA -0.140 4.200 4.340 0.000 0.000 0.210 384 L C 2.603 179.514 176.870 0.069 0.000 1.092 384 L CA 0.881 55.789 54.840 0.114 0.000 0.759 384 L CB -0.407 41.708 42.059 0.094 0.000 0.903 384 L HN -0.026 nan 8.230 nan 0.000 0.435 385 A N 0.710 123.408 122.820 -0.203 0.000 1.892 385 A HA -0.222 4.098 4.320 0.000 0.000 0.218 385 A C 2.167 179.915 177.584 0.273 0.000 1.188 385 A CA 1.913 53.923 52.037 -0.045 0.000 0.631 385 A CB -0.682 18.283 19.000 -0.059 0.000 0.822 385 A HN 0.412 nan 8.150 nan 0.000 0.447 386 I N -2.372 118.337 120.570 0.232 0.000 2.286 386 I HA -0.139 4.031 4.170 0.000 0.000 0.245 386 I C 2.351 178.648 176.117 0.300 0.000 1.104 386 I CA 1.202 62.659 61.300 0.262 0.000 1.397 386 I CB -0.477 37.653 38.000 0.216 0.000 1.072 386 I HN 0.354 nan 8.210 nan 0.000 0.417 387 F N 2.232 122.277 119.950 0.159 0.000 2.095 387 F HA -0.222 4.305 4.527 0.000 0.000 0.298 387 F C 2.284 178.186 175.800 0.169 0.000 1.104 387 F CA 1.601 59.701 58.000 0.166 0.000 1.232 387 F CB -0.351 38.757 39.000 0.180 0.000 0.987 387 F HN -0.105 nan 8.300 nan 0.000 0.475 388 I N -0.050 120.600 120.570 0.134 0.000 2.226 388 I HA -0.302 3.868 4.170 0.000 0.000 0.245 388 I C 2.662 178.847 176.117 0.113 0.000 1.100 388 I CA 1.150 62.475 61.300 0.040 0.000 1.374 388 I CB -0.916 37.166 38.000 0.137 0.000 1.057 388 I HN 0.226 nan 8.210 nan 0.000 0.413 389 A N 0.457 123.432 122.820 0.258 0.000 1.908 389 A HA -0.172 4.148 4.320 0.000 0.000 0.218 389 A C 2.442 180.072 177.584 0.076 0.000 1.181 389 A CA 1.831 53.975 52.037 0.178 0.000 0.627 389 A CB -1.022 18.091 19.000 0.189 0.000 0.818 389 A HN 0.236 nan 8.150 nan 0.000 0.445 390 V N 0.222 120.173 119.914 0.061 0.000 2.282 390 V HA -0.315 3.805 4.120 0.000 0.000 0.249 390 V C 2.435 178.504 176.094 -0.041 0.000 1.057 390 V CA 2.255 64.573 62.300 0.030 0.000 1.032 390 V CB -0.694 31.167 31.823 0.063 0.000 0.645 390 V HN 0.592 nan 8.190 nan 0.000 0.447 391 I N -0.551 119.924 120.570 -0.159 0.000 2.226 391 I HA -0.249 3.921 4.170 0.000 0.000 0.245 391 I C 2.251 178.338 176.117 -0.049 0.000 1.100 391 I CA 1.718 62.921 61.300 -0.162 0.000 1.374 391 I CB -0.317 37.506 38.000 -0.295 0.000 1.057 391 I HN 0.241 nan 8.210 nan 0.000 0.413 392 I N 0.263 120.822 120.570 -0.018 0.000 2.226 392 I HA -0.238 3.932 4.170 0.000 0.000 0.245 392 I C 1.194 177.362 176.117 0.086 0.000 1.100 392 I CA 0.947 62.264 61.300 0.029 0.000 1.374 392 I CB -0.154 37.842 38.000 -0.008 0.000 1.057 392 I HN 0.155 nan 8.210 nan 0.000 0.413 393 L N 1.802 123.073 121.223 0.080 0.000 2.873 393 L HA 0.168 4.508 4.340 0.000 0.000 0.236 393 L C 0.124 177.031 176.870 0.062 0.000 1.375 393 L CA 0.485 55.387 54.840 0.103 0.000 1.239 393 L CB -1.067 41.056 42.059 0.106 0.000 1.603 393 L HN 0.071 nan 8.230 nan 0.000 0.430 394 S N 0.097 115.826 115.700 0.048 0.000 2.430 394 S HA 0.311 4.781 4.470 0.000 0.000 0.289 394 S C 1.385 175.991 174.600 0.011 0.000 1.143 394 S CA -0.364 57.851 58.200 0.025 0.000 1.067 394 S CB 1.597 64.806 63.200 0.015 0.000 0.964 394 S HN 0.602 nan 8.310 nan 0.000 0.485 395 G N 1.733 110.538 108.800 0.008 0.000 2.848 395 G HA2 -0.080 3.880 3.960 0.000 0.000 0.208 395 G HA3 -0.080 3.880 3.960 0.000 0.000 0.208 395 G C 0.717 175.602 174.900 -0.025 0.000 1.152 395 G CA 0.072 45.169 45.100 -0.005 0.000 0.789 395 G HN 0.777 nan 8.290 nan 0.000 0.531 396 D N -0.203 120.178 120.400 -0.032 0.000 2.402 396 D HA 0.044 4.684 4.640 0.000 0.000 0.216 396 D C 0.480 176.715 176.300 -0.109 0.000 1.128 396 D CA -0.524 53.448 54.000 -0.048 0.000 0.833 396 D CB 0.095 40.882 40.800 -0.021 0.000 0.971 396 D HN -0.103 nan 8.370 nan 0.000 0.503 397 R N 1.840 122.245 120.500 -0.158 0.000 2.585 397 R HA 0.189 4.529 4.340 0.000 0.000 0.275 397 R C -2.282 173.793 176.300 -0.374 0.000 1.018 397 R CA -1.551 54.325 56.100 -0.373 0.000 1.072 397 R CB -0.894 29.222 30.300 -0.308 0.000 0.953 397 R HN 0.130 nan 8.270 nan 0.000 0.419 398 P HA 0.052 nan 4.420 nan 0.000 0.264 398 P C 0.640 177.833 177.300 -0.179 0.000 1.193 398 P CA 0.680 63.597 63.100 -0.306 0.000 0.763 398 P CB 0.537 32.045 31.700 -0.320 0.000 0.810 399 G N 2.010 110.762 108.800 -0.080 0.000 2.157 399 G HA2 -0.232 3.728 3.960 0.000 0.000 0.239 399 G HA3 -0.232 3.728 3.960 0.000 0.000 0.239 399 G C -0.008 174.876 174.900 -0.027 0.000 0.982 399 G CA -0.508 44.575 45.100 -0.028 0.000 0.650 399 G HN 0.455 nan 8.290 nan 0.000 0.527 400 L N 0.569 121.763 121.223 -0.048 0.000 2.490 400 L HA 0.262 4.602 4.340 0.000 0.000 0.274 400 L C 2.101 178.952 176.870 -0.031 0.000 1.201 400 L CA -0.355 54.462 54.840 -0.039 0.000 0.869 400 L CB 0.594 42.625 42.059 -0.047 0.000 1.123 400 L HN 0.111 nan 8.230 nan 0.000 0.484 401 L N 1.926 123.130 121.223 -0.031 0.000 2.249 401 L HA 0.078 4.419 4.340 0.000 0.000 0.207 401 L C 0.583 177.436 176.870 -0.028 0.000 1.090 401 L CA 0.605 55.428 54.840 -0.027 0.000 0.802 401 L CB -0.146 41.896 42.059 -0.029 0.000 0.947 401 L HN 0.641 nan 8.230 nan 0.000 0.453 402 N N -0.824 117.856 118.700 -0.033 0.000 2.653 402 N HA 0.157 4.898 4.740 0.000 0.000 0.261 402 N C 0.184 175.676 175.510 -0.030 0.000 1.216 402 N CA -0.072 52.960 53.050 -0.031 0.000 0.784 402 N CB 1.401 39.867 38.487 -0.035 0.000 1.327 402 N HN -0.262 nan 8.380 nan 0.000 0.539 403 V N 2.440 122.340 119.914 -0.024 0.000 2.453 403 V HA -0.144 3.976 4.120 0.000 0.000 0.247 403 V C 2.298 178.384 176.094 -0.013 0.000 1.048 403 V CA 1.493 63.782 62.300 -0.019 0.000 1.049 403 V CB -0.327 31.486 31.823 -0.016 0.000 0.672 403 V HN 0.535 nan 8.190 nan 0.000 0.457 404 K N 1.320 121.713 120.400 -0.012 0.000 2.020 404 K HA -0.181 4.139 4.320 0.000 0.000 0.212 404 K C -0.320 176.276 176.600 -0.006 0.000 1.050 404 K CA 2.299 58.582 56.287 -0.007 0.000 0.929 404 K CB -1.629 30.866 32.500 -0.007 0.000 0.714 404 K HN 0.364 nan 8.250 nan 0.000 0.443 405 P HA -0.080 nan 4.420 nan 0.000 0.218 405 P C 1.136 178.431 177.300 -0.009 0.000 1.149 405 P CA 1.275 64.365 63.100 -0.016 0.000 0.817 405 P CB 0.012 31.693 31.700 -0.032 0.000 0.785 406 I N -0.357 120.206 120.570 -0.010 0.000 2.233 406 I HA -0.182 3.988 4.170 0.000 0.000 0.243 406 I C 2.238 178.369 176.117 0.022 0.000 1.093 406 I CA 1.399 62.703 61.300 0.005 0.000 1.380 406 I CB -0.606 37.393 38.000 -0.001 0.000 1.067 406 I HN -0.030 nan 8.210 nan 0.000 0.413 407 E N 0.776 120.985 120.200 0.016 0.000 2.150 407 E HA -0.213 4.137 4.350 0.000 0.000 0.193 407 E C 1.597 178.214 176.600 0.028 0.000 0.985 407 E CA 1.088 57.503 56.400 0.024 0.000 0.814 407 E CB -0.093 29.619 29.700 0.018 0.000 0.752 407 E HN 0.462 nan 8.360 nan 0.000 0.466 408 D N 0.942 121.354 120.400 0.020 0.000 2.104 408 D HA -0.152 4.488 4.640 0.000 0.000 0.194 408 D C 2.007 178.323 176.300 0.028 0.000 0.994 408 D CA 0.935 54.947 54.000 0.020 0.000 0.830 408 D CB -0.257 40.549 40.800 0.010 0.000 0.959 408 D HN 0.179 nan 8.370 nan 0.000 0.452 409 I N 0.631 121.220 120.570 0.031 0.000 2.179 409 I HA -0.272 3.898 4.170 0.000 0.000 0.242 409 I C 2.609 178.760 176.117 0.056 0.000 1.088 409 I CA 1.067 62.392 61.300 0.043 0.000 1.357 409 I CB -0.276 37.757 38.000 0.055 0.000 1.051 409 I HN 0.005 nan 8.210 nan 0.000 0.409 410 Q N 0.602 120.438 119.800 0.061 0.000 2.181 410 Q HA -0.263 4.077 4.340 0.000 0.000 0.205 410 Q C 1.622 177.670 176.000 0.080 0.000 0.980 410 Q CA 1.795 57.641 55.803 0.072 0.000 0.862 410 Q CB 0.025 28.802 28.738 0.066 0.000 0.905 410 Q HN 0.472 nan 8.270 nan 0.000 0.429 411 D N 0.037 120.476 120.400 0.065 0.000 2.117 411 D HA -0.132 4.508 4.640 0.000 0.000 0.197 411 D C 1.541 177.878 176.300 0.062 0.000 0.987 411 D CA 0.882 54.921 54.000 0.065 0.000 0.829 411 D CB -0.285 40.543 40.800 0.047 0.000 0.961 411 D HN 0.247 nan 8.370 nan 0.000 0.460 412 N N 0.278 119.009 118.700 0.052 0.000 2.084 412 N HA -0.071 4.669 4.740 0.000 0.000 0.190 412 N C 2.063 177.611 175.510 0.063 0.000 1.030 412 N CA 0.462 53.540 53.050 0.045 0.000 0.849 412 N CB -0.408 38.100 38.487 0.034 0.000 1.012 412 N HN 0.241 nan 8.380 nan 0.000 0.423 413 L N 0.473 121.746 121.223 0.082 0.000 2.046 413 L HA -0.108 4.232 4.340 0.000 0.000 0.208 413 L C 2.209 179.166 176.870 0.144 0.000 1.077 413 L CA 0.801 55.707 54.840 0.110 0.000 0.747 413 L CB -0.453 41.675 42.059 0.115 0.000 0.896 413 L HN 0.111 nan 8.230 nan 0.000 0.432 414 L N -0.852 120.466 121.223 0.159 0.000 2.093 414 L HA -0.211 4.129 4.340 0.000 0.000 0.208 414 L C 2.716 179.662 176.870 0.127 0.000 1.085 414 L CA 1.159 56.145 54.840 0.242 0.000 0.755 414 L CB -0.357 41.867 42.059 0.275 0.000 0.904 414 L HN 0.313 nan 8.230 nan 0.000 0.435 415 Q N -0.605 119.228 119.800 0.056 0.000 2.079 415 Q HA -0.187 4.154 4.340 0.000 0.000 0.200 415 Q C 2.434 178.420 176.000 -0.024 0.000 0.974 415 Q CA 1.566 57.355 55.803 -0.022 0.000 0.840 415 Q CB -0.221 28.515 28.738 -0.003 0.000 0.898 415 Q HN 0.575 nan 8.270 nan 0.000 0.430 416 A N 0.686 123.525 122.820 0.031 0.000 1.930 416 A HA -0.166 4.154 4.320 0.000 0.000 0.217 416 A C 2.010 179.626 177.584 0.053 0.000 1.175 416 A CA 1.031 53.094 52.037 0.043 0.000 0.627 416 A CB -0.549 18.495 19.000 0.073 0.000 0.815 416 A HN 0.346 nan 8.150 nan 0.000 0.443 417 L N 0.152 121.437 121.223 0.103 0.000 2.017 417 L HA -0.143 4.197 4.340 0.000 0.000 0.208 417 L C 2.276 179.181 176.870 0.059 0.000 1.073 417 L CA 2.718 57.656 54.840 0.164 0.000 0.745 417 L CB -0.699 41.560 42.059 0.334 0.000 0.894 417 L HN 0.606 nan 8.230 nan 0.000 0.432 418 E N -0.842 119.248 120.200 -0.183 0.000 2.058 418 E HA -0.287 4.063 4.350 0.000 0.000 0.194 418 E C 2.191 178.663 176.600 -0.213 0.000 0.997 418 E CA 1.730 57.819 56.400 -0.517 0.000 0.801 418 E CB -0.303 28.882 29.700 -0.858 0.000 0.746 418 E HN 0.417 nan 8.360 nan 0.000 0.450 419 L N 1.230 122.376 121.223 -0.129 0.000 2.017 419 L HA -0.205 4.135 4.340 0.000 0.000 0.208 419 L C 2.475 179.332 176.870 -0.022 0.000 1.073 419 L CA 2.180 56.981 54.840 -0.065 0.000 0.745 419 L CB -0.907 41.126 42.059 -0.043 0.000 0.894 419 L HN 0.207 nan 8.230 nan 0.000 0.432 420 Q N -0.331 119.473 119.800 0.006 0.000 2.061 420 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 420 Q C 2.068 178.107 176.000 0.065 0.000 0.984 420 Q CA 2.327 58.150 55.803 0.033 0.000 0.846 420 Q CB -0.570 28.203 28.738 0.058 0.000 0.902 420 Q HN 0.626 nan 8.270 nan 0.000 0.421 421 L N -0.228 121.043 121.223 0.081 0.000 2.156 421 L HA -0.113 4.227 4.340 0.000 0.000 0.208 421 L C 2.414 179.350 176.870 0.109 0.000 1.095 421 L CA 1.275 56.194 54.840 0.131 0.000 0.770 421 L CB -0.432 41.682 42.059 0.092 0.000 0.914 421 L HN 0.187 nan 8.230 nan 0.000 0.439 422 K N 0.277 120.699 120.400 0.036 0.000 2.097 422 K HA -0.094 4.227 4.320 0.000 0.000 0.205 422 K C 2.105 178.713 176.600 0.014 0.000 1.050 422 K CA 1.086 57.384 56.287 0.017 0.000 0.938 422 K CB -0.083 32.404 32.500 -0.020 0.000 0.718 422 K HN 0.269 nan 8.250 nan 0.000 0.442 423 L N 0.604 121.828 121.223 0.003 0.000 2.095 423 L HA -0.115 4.225 4.340 0.000 0.000 0.204 423 L C 2.112 178.955 176.870 -0.045 0.000 1.080 423 L CA 0.881 55.709 54.840 -0.020 0.000 0.759 423 L CB -0.307 41.736 42.059 -0.025 0.000 0.914 423 L HN 0.163 nan 8.230 nan 0.000 0.439 424 N N -1.167 117.505 118.700 -0.046 0.000 2.415 424 N HA -0.082 4.658 4.740 0.000 0.000 0.176 424 N C 0.403 175.673 175.510 -0.399 0.000 1.042 424 N CA 0.733 53.669 53.050 -0.189 0.000 0.902 424 N CB 0.332 38.725 38.487 -0.157 0.000 0.986 424 N HN 0.282 nan 8.380 nan 0.000 0.447 425 H N -1.161 117.885 119.070 -0.039 0.000 2.511 425 H HA 0.248 4.804 4.556 0.000 0.000 0.228 425 H C -1.959 173.351 175.328 -0.030 0.000 1.424 425 H CA -1.236 54.789 56.048 -0.038 0.000 1.321 425 H CB 1.464 31.199 29.762 -0.045 0.000 1.720 425 H HN 0.182 nan 8.280 nan 0.000 0.512 426 P HA -0.190 nan 4.420 nan 0.000 0.221 426 P C 1.732 179.047 177.300 0.026 0.000 1.145 426 P CA 1.131 64.243 63.100 0.020 0.000 0.795 426 P CB 0.394 32.090 31.700 -0.006 0.000 0.775 427 E N -0.726 119.495 120.200 0.034 0.000 2.318 427 E HA 0.009 4.359 4.350 0.000 0.000 0.193 427 E C 0.038 176.654 176.600 0.027 0.000 0.998 427 E CA 0.599 57.014 56.400 0.024 0.000 0.859 427 E CB -0.464 29.248 29.700 0.019 0.000 0.812 427 E HN 0.049 nan 8.360 nan 0.000 0.492 428 S N 1.672 117.398 115.700 0.045 0.000 2.835 428 S HA 0.194 4.664 4.470 0.000 0.000 0.286 428 S C -0.270 174.335 174.600 0.009 0.000 1.194 428 S CA -0.364 57.843 58.200 0.011 0.000 1.031 428 S CB 0.713 63.898 63.200 -0.025 0.000 1.216 428 S HN 0.192 nan 8.310 nan 0.000 0.502 429 S N 2.771 118.475 115.700 0.007 0.000 2.549 429 S HA 0.055 4.525 4.470 0.000 0.000 0.286 429 S C 0.690 175.297 174.600 0.011 0.000 1.314 429 S CA 0.130 58.338 58.200 0.012 0.000 1.062 429 S CB 0.059 63.265 63.200 0.009 0.000 0.865 429 S HN 0.669 nan 8.310 nan 0.000 0.498 430 Q N 1.107 120.926 119.800 0.031 0.000 2.481 430 Q HA -0.206 4.134 4.340 0.000 0.000 0.258 430 Q C 0.602 176.619 176.000 0.029 0.000 0.961 430 Q CA 0.819 56.649 55.803 0.045 0.000 1.121 430 Q CB -2.248 26.506 28.738 0.027 0.000 1.503 430 Q HN 0.750 nan 8.270 nan 0.000 0.544 431 L N -0.357 120.873 121.223 0.011 0.000 2.042 431 L HA -0.115 4.225 4.340 0.000 0.000 0.210 431 L C 1.926 178.798 176.870 0.002 0.000 1.076 431 L CA 2.438 57.249 54.840 -0.049 0.000 0.749 431 L CB -0.627 41.361 42.059 -0.119 0.000 0.893 431 L HN 0.343 nan 8.230 nan 0.000 0.432 432 F N 0.480 120.392 119.950 -0.063 0.000 2.065 432 F HA -0.294 4.233 4.527 0.000 0.000 0.298 432 F C 2.345 178.145 175.800 -0.001 0.000 1.112 432 F CA 1.946 59.932 58.000 -0.023 0.000 1.212 432 F CB -0.914 38.089 39.000 0.006 0.000 0.975 432 F HN 0.172 nan 8.300 nan 0.000 0.476 433 A N 0.111 122.927 122.820 -0.006 0.000 1.908 433 A HA -0.244 4.076 4.320 0.000 0.000 0.218 433 A C 2.274 179.797 177.584 -0.100 0.000 1.181 433 A CA 2.091 54.073 52.037 -0.091 0.000 0.627 433 A CB -0.753 18.255 19.000 0.014 0.000 0.818 433 A HN 0.510 nan 8.150 nan 0.000 0.445 434 K N -1.112 119.243 120.400 -0.075 0.000 2.057 434 K HA -0.083 4.237 4.320 0.000 0.000 0.206 434 K C 1.915 178.459 176.600 -0.093 0.000 1.050 434 K CA 1.308 57.548 56.287 -0.078 0.000 0.935 434 K CB -0.335 32.107 32.500 -0.096 0.000 0.715 434 K HN 0.371 nan 8.250 nan 0.000 0.439 435 L N 1.505 122.638 121.223 -0.151 0.000 2.056 435 L HA -0.103 4.237 4.340 0.000 0.000 0.207 435 L C 1.887 178.750 176.870 -0.011 0.000 1.078 435 L CA 1.392 56.126 54.840 -0.177 0.000 0.749 435 L CB -0.347 41.538 42.059 -0.289 0.000 0.901 435 L HN 0.128 nan 8.230 nan 0.000 0.433 436 L N -0.957 120.200 121.223 -0.110 0.000 2.079 436 L HA -0.295 4.045 4.340 0.000 0.000 0.210 436 L C 2.580 179.477 176.870 0.045 0.000 1.081 436 L CA 1.512 56.314 54.840 -0.063 0.000 0.752 436 L CB -0.513 41.376 42.059 -0.285 0.000 0.896 436 L HN 0.401 nan 8.230 nan 0.000 0.433 437 Q N -0.515 119.301 119.800 0.028 0.000 2.226 437 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 437 Q C 2.047 178.138 176.000 0.152 0.000 0.975 437 Q CA 0.883 56.727 55.803 0.068 0.000 0.866 437 Q CB 0.037 28.799 28.738 0.041 0.000 0.915 437 Q HN 0.336 nan 8.270 nan 0.000 0.440 438 K N 0.381 120.920 120.400 0.231 0.000 2.211 438 K HA -0.031 4.289 4.320 0.000 0.000 0.203 438 K C 1.840 178.683 176.600 0.405 0.000 1.050 438 K CA 0.916 57.445 56.287 0.404 0.000 0.945 438 K CB -0.108 32.729 32.500 0.562 0.000 0.732 438 K HN 0.352 nan 8.250 nan 0.000 0.451 439 M N 0.425 120.243 119.600 0.364 0.000 2.149 439 M HA -0.144 4.336 4.480 0.000 0.000 0.261 439 M C 1.884 178.259 176.300 0.125 0.000 1.064 439 M CA 1.711 57.148 55.300 0.229 0.000 1.102 439 M CB -0.593 32.095 32.600 0.147 0.000 1.369 439 M HN 0.041 nan 8.290 nan 0.000 0.408 440 T N -0.235 114.390 114.554 0.118 0.000 2.857 440 T HA -0.102 4.248 4.350 0.000 0.000 0.266 440 T C 1.290 176.031 174.700 0.068 0.000 1.048 440 T CA 1.058 63.203 62.100 0.076 0.000 1.139 440 T CB -0.322 68.583 68.868 0.062 0.000 0.874 440 T HN 0.323 nan 8.240 nan 0.000 0.455 441 D N 1.451 121.917 120.400 0.111 0.000 2.149 441 D HA -0.048 4.593 4.640 0.000 0.000 0.198 441 D C 2.092 178.360 176.300 -0.053 0.000 0.990 441 D CA 0.818 54.872 54.000 0.090 0.000 0.839 441 D CB -0.297 40.663 40.800 0.267 0.000 0.948 441 D HN 0.331 nan 8.370 nan 0.000 0.460 442 L N 0.504 121.673 121.223 -0.091 0.000 2.083 442 L HA -0.141 4.199 4.340 0.000 0.000 0.209 442 L C 2.638 179.503 176.870 -0.009 0.000 1.083 442 L CA 1.053 55.797 54.840 -0.160 0.000 0.752 442 L CB -0.254 41.743 42.059 -0.103 0.000 0.899 442 L HN -0.047 nan 8.230 nan 0.000 0.433 443 R N -0.382 120.132 120.500 0.024 0.000 2.096 443 R HA -0.223 4.117 4.340 0.000 0.000 0.235 443 R C 2.285 178.590 176.300 0.008 0.000 1.127 443 R CA 1.469 57.599 56.100 0.051 0.000 0.968 443 R CB -0.326 30.000 30.300 0.044 0.000 0.861 443 R HN 0.273 nan 8.270 nan 0.000 0.440 444 Q N 1.292 121.082 119.800 -0.018 0.000 2.119 444 Q HA -0.053 4.287 4.340 0.000 0.000 0.201 444 Q C 1.857 177.831 176.000 -0.044 0.000 0.972 444 Q CA 1.374 57.156 55.803 -0.035 0.000 0.847 444 Q CB -0.141 28.582 28.738 -0.025 0.000 0.903 444 Q HN 0.349 nan 8.270 nan 0.000 0.433 445 I N -0.658 119.864 120.570 -0.080 0.000 2.208 445 I HA -0.278 3.892 4.170 0.000 0.000 0.245 445 I C 2.030 178.131 176.117 -0.027 0.000 1.097 445 I CA 0.988 62.192 61.300 -0.159 0.000 1.363 445 I CB -0.386 37.366 38.000 -0.413 0.000 1.051 445 I HN 0.065 nan 8.210 nan 0.000 0.413 446 V N 0.652 120.647 119.914 0.136 0.000 2.295 446 V HA -0.297 3.823 4.120 0.000 0.000 0.246 446 V C 2.533 178.721 176.094 0.158 0.000 1.049 446 V CA 2.548 64.998 62.300 0.250 0.000 1.024 446 V CB -0.992 30.999 31.823 0.281 0.000 0.648 446 V HN 0.485 nan 8.190 nan 0.000 0.447 447 T N -0.112 114.473 114.554 0.051 0.000 2.665 447 T HA -0.258 4.092 4.350 0.000 0.000 0.268 447 T C 1.763 176.459 174.700 -0.006 0.000 1.035 447 T CA 2.007 64.100 62.100 -0.011 0.000 1.151 447 T CB -0.313 68.509 68.868 -0.077 0.000 0.862 447 T HN 0.640 nan 8.240 nan 0.000 0.438 448 E N -0.159 120.032 120.200 -0.016 0.000 2.072 448 E HA -0.159 4.191 4.350 0.000 0.000 0.191 448 E C 2.139 178.707 176.600 -0.053 0.000 0.985 448 E CA 1.086 57.455 56.400 -0.052 0.000 0.801 448 E CB -0.227 29.432 29.700 -0.068 0.000 0.750 448 E HN 0.618 nan 8.360 nan 0.000 0.452 449 H N 0.821 119.851 119.070 -0.066 0.000 2.321 449 H HA -0.108 4.448 4.556 0.000 0.000 0.300 449 H C 2.054 177.363 175.328 -0.032 0.000 1.087 449 H CA 1.768 57.809 56.048 -0.013 0.000 1.319 449 H CB -0.097 29.726 29.762 0.102 0.000 1.379 449 H HN -0.081 nan 8.280 nan 0.000 0.501 450 V N 0.816 120.767 119.914 0.062 0.000 2.324 450 V HA -0.334 3.786 4.120 0.000 0.000 0.250 450 V C 2.313 178.333 176.094 -0.123 0.000 1.060 450 V CA 2.318 64.579 62.300 -0.066 0.000 1.042 450 V CB -0.631 31.215 31.823 0.038 0.000 0.650 450 V HN 0.562 nan 8.190 nan 0.000 0.450 451 Q N -0.616 119.120 119.800 -0.106 0.000 2.135 451 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 451 Q C 2.285 178.170 176.000 -0.191 0.000 0.981 451 Q CA 1.569 57.295 55.803 -0.127 0.000 0.856 451 Q CB -0.251 28.419 28.738 -0.114 0.000 0.902 451 Q HN 0.560 nan 8.270 nan 0.000 0.425 452 L N -0.237 120.814 121.223 -0.287 0.000 2.093 452 L HA -0.175 4.165 4.340 0.000 0.000 0.208 452 L C 2.052 178.774 176.870 -0.245 0.000 1.085 452 L CA 0.349 54.927 54.840 -0.436 0.000 0.755 452 L CB -0.266 41.242 42.059 -0.918 0.000 0.904 452 L HN 0.247 nan 8.230 nan 0.000 0.435 453 L N -0.340 120.786 121.223 -0.161 0.000 2.127 453 L HA -0.235 4.105 4.340 0.000 0.000 0.211 453 L C 2.534 179.342 176.870 -0.104 0.000 1.089 453 L CA 1.575 56.369 54.840 -0.076 0.000 0.757 453 L CB -0.848 41.067 42.059 -0.241 0.000 0.899 453 L HN 0.249 nan 8.230 nan 0.000 0.434 454 Q N -1.238 118.486 119.800 -0.127 0.000 2.079 454 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 454 Q C 2.306 178.248 176.000 -0.096 0.000 0.974 454 Q CA 1.418 57.162 55.803 -0.098 0.000 0.840 454 Q CB -0.193 28.491 28.738 -0.089 0.000 0.898 454 Q HN 0.322 nan 8.270 nan 0.000 0.430 455 V N 0.326 120.165 119.914 -0.125 0.000 2.427 455 V HA -0.228 3.892 4.120 0.000 0.000 0.248 455 V C 1.978 177.992 176.094 -0.133 0.000 1.051 455 V CA 1.159 63.381 62.300 -0.130 0.000 1.048 455 V CB -0.513 31.207 31.823 -0.172 0.000 0.666 455 V HN 0.368 nan 8.190 nan 0.000 0.456 456 I N 0.366 120.846 120.570 -0.149 0.000 2.226 456 I HA -0.225 3.945 4.170 0.000 0.000 0.245 456 I C 2.439 178.487 176.117 -0.115 0.000 1.100 456 I CA 1.750 62.942 61.300 -0.180 0.000 1.374 456 I CB -1.260 36.602 38.000 -0.229 0.000 1.057 456 I HN 0.404 nan 8.210 nan 0.000 0.413 457 K N 1.281 121.632 120.400 -0.081 0.000 2.026 457 K HA -0.196 4.124 4.320 0.000 0.000 0.208 457 K C 1.990 178.563 176.600 -0.044 0.000 1.048 457 K CA 1.359 57.616 56.287 -0.050 0.000 0.929 457 K CB 0.097 32.575 32.500 -0.038 0.000 0.713 457 K HN 0.145 nan 8.250 nan 0.000 0.439 458 K N 0.003 120.372 120.400 -0.052 0.000 2.228 458 K HA -0.032 4.288 4.320 0.000 0.000 0.202 458 K C 0.931 177.508 176.600 -0.038 0.000 1.051 458 K CA 1.375 57.637 56.287 -0.041 0.000 0.960 458 K CB 0.348 32.821 32.500 -0.045 0.000 0.743 458 K HN 0.409 nan 8.250 nan 0.000 0.458 459 T N -0.674 113.851 114.554 -0.048 0.000 3.839 459 T HA 0.366 4.716 4.350 0.000 0.000 0.230 459 T C -0.462 174.219 174.700 -0.031 0.000 1.095 459 T CA -0.720 61.358 62.100 -0.037 0.000 1.470 459 T CB 0.580 69.424 68.868 -0.039 0.000 0.881 459 T HN -0.235 nan 8.240 nan 0.000 0.637 460 E N 1.005 121.189 120.200 -0.026 0.000 2.413 460 E HA 0.455 4.805 4.350 0.000 0.000 0.277 460 E C 0.645 177.242 176.600 -0.005 0.000 0.958 460 E CA -0.461 55.934 56.400 -0.008 0.000 0.779 460 E CB 2.337 32.024 29.700 -0.023 0.000 1.278 460 E HN 0.428 nan 8.360 nan 0.000 0.456 461 T N -1.189 113.368 114.554 0.006 0.000 4.316 461 T HA -0.027 4.323 4.350 0.000 0.000 0.203 461 T C 0.487 175.186 174.700 -0.001 0.000 0.852 461 T CA 0.468 62.569 62.100 0.001 0.000 2.337 461 T CB -0.380 68.489 68.868 0.000 0.000 1.461 461 T HN 0.196 nan 8.240 nan 0.000 0.301 462 D N 1.895 122.295 120.400 -0.000 0.000 2.885 462 D HA 0.244 4.884 4.640 0.000 0.000 0.234 462 D C -0.456 175.850 176.300 0.010 0.000 1.129 462 D CA 0.103 54.107 54.000 0.006 0.000 0.991 462 D CB -0.521 40.284 40.800 0.008 0.000 1.137 462 D HN 0.285 nan 8.370 nan 0.000 0.459 463 M N 0.682 120.281 119.600 -0.001 0.000 2.061 463 M HA 0.274 4.754 4.480 0.000 0.000 0.346 463 M C -0.253 176.065 176.300 0.030 0.000 1.112 463 M CA -0.240 55.052 55.300 -0.013 0.000 1.021 463 M CB 0.933 33.482 32.600 -0.085 0.000 1.530 463 M HN -0.223 nan 8.290 nan 0.000 0.437 464 S N 3.166 118.917 115.700 0.085 0.000 2.571 464 S HA 0.654 5.125 4.470 0.000 0.000 0.284 464 S C -0.750 173.955 174.600 0.176 0.000 1.128 464 S CA -0.678 57.585 58.200 0.104 0.000 0.970 464 S CB 2.225 65.469 63.200 0.072 0.000 1.039 464 S HN 0.494 nan 8.310 nan 0.000 0.485 465 L N 3.314 124.649 121.223 0.186 0.000 2.418 465 L HA 0.350 4.691 4.340 0.000 0.000 0.265 465 L C 0.892 177.883 176.870 0.202 0.000 1.143 465 L CA -0.106 54.876 54.840 0.237 0.000 0.809 465 L CB 0.242 42.453 42.059 0.254 0.000 1.124 465 L HN 0.692 nan 8.230 nan 0.000 0.456 466 H N 4.280 123.420 119.070 0.116 0.000 2.972 466 H HA 0.007 4.563 4.556 0.000 0.000 0.343 466 H C -1.802 173.562 175.328 0.061 0.000 1.054 466 H CA -1.028 55.064 56.048 0.072 0.000 1.412 466 H CB 1.181 30.969 29.762 0.044 0.000 1.385 466 H HN 0.385 nan 8.280 nan 0.000 0.600 467 P HA -0.189 nan 4.420 nan 0.000 0.217 467 P C 1.696 179.082 177.300 0.143 0.000 1.148 467 P CA 0.774 63.876 63.100 0.003 0.000 0.828 467 P CB 0.187 31.811 31.700 -0.126 0.000 0.783 468 L N -1.217 120.230 121.223 0.372 0.000 2.072 468 L HA -0.071 4.269 4.340 0.000 0.000 0.205 468 L C 2.098 179.018 176.870 0.083 0.000 1.079 468 L CA 1.673 56.620 54.840 0.179 0.000 0.752 468 L CB -1.281 40.836 42.059 0.097 0.000 0.906 468 L HN -0.121 nan 8.230 nan 0.000 0.436 469 L N -0.968 120.342 121.223 0.145 0.000 2.056 469 L HA -0.202 4.138 4.340 0.000 0.000 0.207 469 L C 2.658 179.635 176.870 0.179 0.000 1.078 469 L CA 1.258 56.172 54.840 0.123 0.000 0.749 469 L CB -0.665 41.541 42.059 0.245 0.000 0.901 469 L HN 0.393 nan 8.230 nan 0.000 0.433 470 Q N 0.190 120.108 119.800 0.196 0.000 2.096 470 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 470 Q C 2.077 178.142 176.000 0.109 0.000 0.982 470 Q CA 2.099 58.007 55.803 0.174 0.000 0.850 470 Q CB -0.119 28.692 28.738 0.121 0.000 0.901 470 Q HN 0.681 nan 8.270 nan 0.000 0.422 471 E N 0.408 120.642 120.200 0.056 0.000 2.158 471 E HA -0.129 4.221 4.350 0.000 0.000 0.191 471 E C 1.902 178.479 176.600 -0.038 0.000 0.982 471 E CA 0.627 57.035 56.400 0.013 0.000 0.823 471 E CB -0.291 29.411 29.700 0.002 0.000 0.766 471 E HN 0.308 nan 8.360 nan 0.000 0.468 472 I N 0.300 120.817 120.570 -0.089 0.000 2.179 472 I HA -0.269 3.901 4.170 0.000 0.000 0.242 472 I C 1.850 177.828 176.117 -0.230 0.000 1.088 472 I CA 1.283 62.454 61.300 -0.215 0.000 1.357 472 I CB -0.239 37.574 38.000 -0.311 0.000 1.051 472 I HN 0.104 nan 8.210 nan 0.000 0.409 473 Y N 0.635 120.930 120.300 -0.008 0.000 2.457 473 Y HA 0.015 4.566 4.550 0.000 0.000 0.292 473 Y C 1.334 177.223 175.900 -0.017 0.000 1.125 473 Y CA 0.242 58.333 58.100 -0.014 0.000 1.254 473 Y CB -0.389 38.086 38.460 0.026 0.000 1.012 473 Y HN 0.006 nan 8.280 nan 0.000 0.555 474 K N 1.830 122.300 120.400 0.116 0.000 2.436 474 K HA -0.083 4.237 4.320 0.000 0.000 0.282 474 K C -0.312 176.308 176.600 0.034 0.000 1.044 474 K CA 0.475 56.805 56.287 0.072 0.000 1.028 474 K CB -0.023 32.506 32.500 0.050 0.000 0.919 474 K HN 0.291 nan 8.250 nan 0.000 0.474 475 D N 1.993 122.424 120.400 0.052 0.000 2.945 475 D HA -0.229 4.411 4.640 0.000 0.000 0.225 475 D C -0.292 176.027 176.300 0.033 0.000 1.158 475 D CA 0.643 54.673 54.000 0.049 0.000 0.805 475 D CB -0.707 40.115 40.800 0.036 0.000 1.098 475 D HN 0.483 nan 8.370 nan 0.000 0.426 476 L N 0.997 122.232 121.223 0.020 0.000 2.385 476 L HA 0.116 4.456 4.340 0.000 0.000 0.281 476 L C 0.480 177.466 176.870 0.193 0.000 1.106 476 L CA 0.265 55.062 54.840 -0.072 0.000 0.856 476 L CB -0.605 41.448 42.059 -0.009 0.000 1.186 476 L HN 0.184 nan 8.230 nan 0.000 0.453 477 Y N 0.000 120.486 120.300 0.311 0.000 2.660 477 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 477 Y CA 0.000 58.242 58.100 0.236 0.000 1.940 477 Y CB 0.000 38.582 38.460 0.204 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758