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 3et0_1_A DATA FIRST_RESID 206 DATA SEQUENCE MESADLRALA KHLYDSYIKS FPLTKAKARA ILTGKTTDKS PFVIYDMNSL DATA SEQUENCE MMGEDKIXXX XXXXXXXXXK EVAIRIFQGX 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 0.000 176.301 176.300 0.001 0.000 1.140 206 M CA 0.000 55.303 55.300 0.004 0.000 0.988 206 M CB 0.000 32.605 32.600 0.008 0.000 1.302 207 E N 1.133 121.333 120.200 0.000 0.000 2.267 207 E HA 0.547 4.897 4.350 -0.001 0.000 0.258 207 E C 0.246 176.844 176.600 -0.003 0.000 1.074 207 E CA -0.411 55.988 56.400 -0.003 0.000 0.915 207 E CB 1.214 30.912 29.700 -0.002 0.000 1.186 207 E HN 0.655 nan 8.360 nan 0.000 0.439 208 S N 0.910 116.606 115.700 -0.007 0.000 2.374 208 S HA -0.291 4.178 4.470 -0.001 0.000 0.227 208 S C 2.071 176.670 174.600 -0.002 0.000 1.037 208 S CA 1.315 59.510 58.200 -0.008 0.000 1.024 208 S CB -0.811 62.381 63.200 -0.013 0.000 0.861 208 S HN 0.656 nan 8.310 nan 0.000 0.456 209 A N 2.407 125.227 122.820 0.000 0.000 1.978 209 A HA -0.173 4.146 4.320 -0.001 0.000 0.220 209 A C 1.897 179.486 177.584 0.009 0.000 1.170 209 A CA 1.690 53.730 52.037 0.005 0.000 0.636 209 A CB -0.613 18.390 19.000 0.004 0.000 0.810 209 A HN 0.518 nan 8.150 nan 0.000 0.448 210 D N -0.103 120.302 120.400 0.008 0.000 2.194 210 D HA -0.028 4.612 4.640 -0.001 0.000 0.204 210 D C 1.900 178.211 176.300 0.018 0.000 0.964 210 D CA 0.874 54.880 54.000 0.010 0.000 0.846 210 D CB -0.173 40.630 40.800 0.006 0.000 0.962 210 D HN 0.483 nan 8.370 nan 0.000 0.490 211 L N 0.647 121.879 121.223 0.015 0.000 2.156 211 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 211 L C 2.446 179.334 176.870 0.029 0.000 1.095 211 L CA 0.575 55.427 54.840 0.021 0.000 0.770 211 L CB -0.174 41.889 42.059 0.007 0.000 0.914 211 L HN -0.157 nan 8.230 nan 0.000 0.439 212 R N 0.552 121.066 120.500 0.022 0.000 2.092 212 R HA -0.024 4.315 4.340 -0.001 0.000 0.231 212 R C 2.291 178.620 176.300 0.050 0.000 1.119 212 R CA 1.375 57.491 56.100 0.027 0.000 0.970 212 R CB -0.967 29.342 30.300 0.015 0.000 0.864 212 R HN 0.337 nan 8.270 nan 0.000 0.440 213 A N 1.204 124.053 122.820 0.049 0.000 1.897 213 A HA -0.091 4.228 4.320 -0.001 0.000 0.215 213 A C 2.160 179.803 177.584 0.098 0.000 1.181 213 A CA 0.798 52.874 52.037 0.065 0.000 0.620 213 A CB -0.496 18.528 19.000 0.041 0.000 0.821 213 A HN 0.180 nan 8.150 nan 0.000 0.443 214 L N 0.163 121.436 121.223 0.082 0.000 1.990 214 L HA -0.169 4.170 4.340 -0.001 0.000 0.213 214 L C 2.702 179.673 176.870 0.168 0.000 1.072 214 L CA 2.416 57.326 54.840 0.116 0.000 0.755 214 L CB -1.071 41.037 42.059 0.082 0.000 0.889 214 L HN 0.369 nan 8.230 nan 0.000 0.432 215 A N -0.807 122.087 122.820 0.123 0.000 1.908 215 A HA -0.250 4.070 4.320 -0.001 0.000 0.218 215 A C 2.429 180.106 177.584 0.156 0.000 1.181 215 A CA 1.994 54.103 52.037 0.120 0.000 0.627 215 A CB -0.685 18.353 19.000 0.064 0.000 0.818 215 A HN 0.439 nan 8.150 nan 0.000 0.445 216 K N -0.471 120.019 120.400 0.150 0.000 2.057 216 K HA -0.240 4.080 4.320 -0.001 0.000 0.207 216 K C 1.943 178.664 176.600 0.202 0.000 1.049 216 K CA 2.242 58.636 56.287 0.178 0.000 0.931 216 K CB -0.592 31.989 32.500 0.135 0.000 0.714 216 K HN 0.717 nan 8.250 nan 0.000 0.440 217 H N 0.740 119.876 119.070 0.111 0.000 2.319 217 H HA -0.077 4.478 4.556 -0.001 0.000 0.299 217 H C 2.137 177.549 175.328 0.139 0.000 1.092 217 H CA 2.326 58.433 56.048 0.097 0.000 1.302 217 H CB -0.303 29.498 29.762 0.065 0.000 1.373 217 H HN 0.121 nan 8.280 nan 0.000 0.497 218 L N -0.952 120.307 121.223 0.061 0.000 2.027 218 L HA -0.180 4.160 4.340 -0.001 0.000 0.206 218 L C 2.340 179.366 176.870 0.259 0.000 1.074 218 L CA 1.349 56.260 54.840 0.119 0.000 0.745 218 L CB -0.688 41.529 42.059 0.263 0.000 0.898 218 L HN 0.324 nan 8.230 nan 0.000 0.433 219 Y N 1.416 121.767 120.300 0.084 0.000 2.081 219 Y HA -0.355 4.195 4.550 -0.001 0.000 0.280 219 Y C 2.235 178.210 175.900 0.125 0.000 1.163 219 Y CA 1.791 59.932 58.100 0.067 0.000 1.135 219 Y CB -0.623 37.850 38.460 0.021 0.000 0.970 219 Y HN 0.234 nan 8.280 nan 0.000 0.498 220 D N -0.761 119.628 120.400 -0.018 0.000 2.126 220 D HA -0.209 4.430 4.640 -0.001 0.000 0.190 220 D C 2.366 178.618 176.300 -0.080 0.000 1.001 220 D CA 2.451 56.381 54.000 -0.116 0.000 0.841 220 D CB -0.236 40.528 40.800 -0.060 0.000 0.949 220 D HN 0.481 nan 8.370 nan 0.000 0.446 221 S N -1.093 114.580 115.700 -0.046 0.000 2.387 221 S HA -0.172 4.297 4.470 -0.001 0.000 0.226 221 S C 1.954 176.641 174.600 0.145 0.000 1.026 221 S CA 0.608 58.812 58.200 0.007 0.000 0.972 221 S CB -0.856 62.303 63.200 -0.069 0.000 0.814 221 S HN 0.439 nan 8.310 nan 0.000 0.477 222 Y N 2.762 123.150 120.300 0.146 0.000 2.081 222 Y HA -0.216 4.334 4.550 -0.001 0.000 0.280 222 Y C 2.025 177.938 175.900 0.022 0.000 1.163 222 Y CA 1.616 59.748 58.100 0.054 0.000 1.135 222 Y CB -0.382 38.138 38.460 0.099 0.000 0.970 222 Y HN 0.109 nan 8.280 nan 0.000 0.498 223 I N 0.840 121.478 120.570 0.113 0.000 2.335 223 I HA -0.279 3.891 4.170 -0.001 0.000 0.251 223 I C 1.992 178.055 176.117 -0.090 0.000 1.129 223 I CA 1.634 62.919 61.300 -0.025 0.000 1.402 223 I CB -1.129 36.773 38.000 -0.163 0.000 1.069 223 I HN 0.371 nan 8.210 nan 0.000 0.424 224 K N -0.026 120.309 120.400 -0.109 0.000 2.262 224 K HA 0.059 4.378 4.320 -0.001 0.000 0.200 224 K C 2.029 178.507 176.600 -0.203 0.000 1.049 224 K CA 0.834 57.045 56.287 -0.125 0.000 0.979 224 K CB 0.067 32.510 32.500 -0.096 0.000 0.773 224 K HN 0.162 nan 8.250 nan 0.000 0.474 225 S N 0.396 115.888 115.700 -0.348 0.000 2.478 225 S HA 0.107 4.576 4.470 -0.001 0.000 0.222 225 S C 0.023 174.169 174.600 -0.757 0.000 1.008 225 S CA 0.355 58.190 58.200 -0.608 0.000 0.928 225 S CB 0.110 62.798 63.200 -0.854 0.000 0.781 225 S HN 0.070 nan 8.310 nan 0.000 0.518 226 F N 1.667 121.450 119.950 -0.279 0.000 2.434 226 F HA 0.429 4.956 4.527 -0.001 0.000 0.367 226 F C -2.130 173.538 175.800 -0.221 0.000 1.093 226 F CA -2.671 55.136 58.000 -0.321 0.000 1.085 226 F CB 1.058 39.709 39.000 -0.581 0.000 1.322 226 F HN -0.096 nan 8.300 nan 0.000 0.452 227 P HA -0.134 nan 4.420 nan 0.000 0.217 227 P C 0.218 177.529 177.300 0.018 0.000 1.150 227 P CA 0.944 64.043 63.100 -0.001 0.000 0.832 227 P CB 0.486 32.182 31.700 -0.006 0.000 0.787 228 L N 0.997 122.233 121.223 0.022 0.000 2.297 228 L HA 0.301 4.640 4.340 -0.001 0.000 0.277 228 L C 0.314 177.196 176.870 0.021 0.000 1.040 228 L CA -0.588 54.268 54.840 0.027 0.000 0.867 228 L CB -0.266 41.810 42.059 0.028 0.000 1.244 228 L HN -0.074 nan 8.230 nan 0.000 0.433 229 T N 0.137 114.725 114.554 0.057 0.000 2.788 229 T HA 0.208 4.557 4.350 -0.001 0.000 0.280 229 T C 1.091 175.862 174.700 0.118 0.000 0.984 229 T CA -0.326 61.840 62.100 0.110 0.000 0.972 229 T CB 0.917 69.902 68.868 0.195 0.000 1.039 229 T HN 0.589 nan 8.240 nan 0.000 0.530 230 K N 0.015 120.514 120.400 0.165 0.000 2.097 230 K HA -0.028 4.292 4.320 -0.001 0.000 0.205 230 K C 2.440 179.107 176.600 0.112 0.000 1.050 230 K CA 1.061 57.427 56.287 0.132 0.000 0.938 230 K CB -0.795 31.789 32.500 0.141 0.000 0.718 230 K HN 0.699 nan 8.250 nan 0.000 0.442 231 A N 1.350 124.245 122.820 0.125 0.000 1.877 231 A HA -0.190 4.130 4.320 -0.001 0.000 0.216 231 A C 1.934 179.568 177.584 0.083 0.000 1.186 231 A CA 1.804 53.901 52.037 0.100 0.000 0.620 231 A CB -0.350 18.719 19.000 0.116 0.000 0.822 231 A HN 0.249 nan 8.150 nan 0.000 0.443 232 K N -0.109 120.343 120.400 0.086 0.000 2.057 232 K HA 0.047 4.367 4.320 -0.001 0.000 0.206 232 K C 2.197 178.837 176.600 0.068 0.000 1.050 232 K CA 1.211 57.540 56.287 0.069 0.000 0.935 232 K CB -0.383 32.156 32.500 0.065 0.000 0.715 232 K HN 0.434 nan 8.250 nan 0.000 0.439 233 A N 1.113 123.979 122.820 0.077 0.000 1.902 233 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 233 A C 1.871 179.500 177.584 0.076 0.000 1.181 233 A CA 1.427 53.514 52.037 0.083 0.000 0.623 233 A CB -0.270 18.785 19.000 0.093 0.000 0.818 233 A HN 0.071 nan 8.150 nan 0.000 0.443 234 R N -0.217 120.324 120.500 0.068 0.000 2.090 234 R HA 0.100 4.439 4.340 -0.001 0.000 0.228 234 R C 2.294 178.615 176.300 0.035 0.000 1.110 234 R CA 1.293 57.425 56.100 0.053 0.000 0.973 234 R CB -1.568 28.762 30.300 0.050 0.000 0.869 234 R HN 0.501 nan 8.270 nan 0.000 0.440 235 A N 0.960 123.803 122.820 0.038 0.000 1.969 235 A HA -0.050 4.269 4.320 -0.001 0.000 0.218 235 A C 2.234 179.829 177.584 0.018 0.000 1.169 235 A CA 1.028 53.081 52.037 0.027 0.000 0.635 235 A CB -0.425 18.594 19.000 0.032 0.000 0.810 235 A HN 0.190 nan 8.150 nan 0.000 0.445 236 I N -1.097 119.489 120.570 0.027 0.000 2.333 236 I HA -0.149 4.020 4.170 -0.001 0.000 0.246 236 I C 2.164 178.270 176.117 -0.018 0.000 1.106 236 I CA 0.541 61.852 61.300 0.018 0.000 1.411 236 I CB -0.232 37.795 38.000 0.045 0.000 1.082 236 I HN 0.207 nan 8.210 nan 0.000 0.420 237 L N 0.680 121.895 121.223 -0.013 0.000 2.027 237 L HA -0.135 4.204 4.340 -0.001 0.000 0.206 237 L C 2.410 179.232 176.870 -0.080 0.000 1.074 237 L CA 2.118 56.919 54.840 -0.064 0.000 0.745 237 L CB -1.284 40.776 42.059 0.002 0.000 0.898 237 L HN 0.351 nan 8.230 nan 0.000 0.433 238 T N -3.209 111.323 114.554 -0.037 0.000 3.366 238 T HA 0.303 4.653 4.350 -0.001 0.000 0.249 238 T C 1.354 176.031 174.700 -0.038 0.000 1.028 238 T CA 0.200 62.279 62.100 -0.035 0.000 0.938 238 T CB -0.724 68.136 68.868 -0.013 0.000 1.046 238 T HN 0.441 nan 8.240 nan 0.000 0.587 239 G N 2.318 111.088 108.800 -0.050 0.000 2.280 239 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.282 239 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.282 239 G C 0.657 175.543 174.900 -0.023 0.000 1.000 239 G CA 0.556 45.630 45.100 -0.042 0.000 0.751 239 G HN 0.609 nan 8.290 nan 0.000 0.515 240 K N 0.810 121.202 120.400 -0.014 0.000 2.743 240 K HA 0.115 4.435 4.320 -0.001 0.000 0.219 240 K C 0.798 177.399 176.600 0.000 0.000 1.003 240 K CA 1.060 57.344 56.287 -0.005 0.000 1.156 240 K CB -0.308 32.193 32.500 0.001 0.000 0.932 240 K HN 0.668 nan 8.250 nan 0.000 0.490 241 T N -4.050 110.503 114.554 -0.002 0.000 2.916 241 T HA 0.126 4.476 4.350 -0.001 0.000 0.305 241 T C 0.719 175.422 174.700 0.005 0.000 1.119 241 T CA -0.918 61.184 62.100 0.004 0.000 1.008 241 T CB 1.767 70.640 68.868 0.008 0.000 1.129 241 T HN 0.039 nan 8.240 nan 0.000 0.480 242 T N -2.518 112.041 114.554 0.009 0.000 3.060 242 T HA 0.146 4.495 4.350 -0.001 0.000 0.249 242 T C 0.070 174.780 174.700 0.017 0.000 1.079 242 T CA -0.088 62.019 62.100 0.011 0.000 1.013 242 T CB -0.567 68.308 68.868 0.011 0.000 0.975 242 T HN 0.541 nan 8.240 nan 0.000 0.518 243 D N 4.253 124.664 120.400 0.018 0.000 2.569 243 D HA 0.050 4.690 4.640 -0.001 0.000 0.254 243 D C 0.377 176.694 176.300 0.028 0.000 1.274 243 D CA 0.378 54.393 54.000 0.024 0.000 1.306 243 D CB -0.246 40.570 40.800 0.026 0.000 1.139 243 D HN 0.711 nan 8.370 nan 0.000 0.511 244 K N 0.388 120.806 120.400 0.030 0.000 2.434 244 K HA -0.082 4.237 4.320 -0.001 0.000 0.266 244 K C -0.003 176.623 176.600 0.042 0.000 1.096 244 K CA 0.004 56.312 56.287 0.035 0.000 1.182 244 K CB 0.077 32.601 32.500 0.040 0.000 0.813 244 K HN 0.027 nan 8.250 nan 0.000 0.490 245 S N 4.541 120.260 115.700 0.031 0.000 2.553 245 S HA 0.029 4.498 4.470 -0.001 0.000 0.271 245 S C -1.794 172.841 174.600 0.059 0.000 1.362 245 S CA -0.809 57.404 58.200 0.023 0.000 1.010 245 S CB -0.294 62.903 63.200 -0.005 0.000 0.865 245 S HN 0.693 nan 8.310 nan 0.000 0.543 246 P HA 0.252 nan 4.420 nan 0.000 0.278 246 P C -0.684 176.715 177.300 0.166 0.000 1.238 246 P CA -0.520 62.660 63.100 0.134 0.000 0.794 246 P CB 0.311 32.101 31.700 0.149 0.000 0.955 247 F N 2.873 122.881 119.950 0.097 0.000 2.443 247 F HA 0.236 4.763 4.527 -0.001 0.000 0.353 247 F C -0.383 175.512 175.800 0.158 0.000 1.101 247 F CA -0.030 58.031 58.000 0.102 0.000 1.226 247 F CB 0.677 39.726 39.000 0.083 0.000 1.140 247 F HN 0.003 nan 8.300 nan 0.000 0.557 248 V N 8.137 127.681 119.914 -0.616 0.000 2.357 248 V HA 0.321 4.441 4.120 -0.001 0.000 0.284 248 V C -0.006 175.979 176.094 -0.183 0.000 1.018 248 V CA -0.667 61.524 62.300 -0.182 0.000 0.841 248 V CB 1.167 32.935 31.823 -0.092 0.000 0.991 248 V HN 0.561 nan 8.190 nan 0.000 0.437 249 I N 6.000 126.618 120.570 0.080 0.000 2.336 249 I HA 0.355 4.524 4.170 -0.001 0.000 0.292 249 I C 0.269 176.380 176.117 -0.010 0.000 0.991 249 I CA -0.115 61.206 61.300 0.035 0.000 1.227 249 I CB 0.926 38.972 38.000 0.077 0.000 1.366 249 I HN 0.847 nan 8.210 nan 0.000 0.466 250 Y N 3.219 123.270 120.300 -0.416 0.000 2.795 250 Y HA 0.410 4.959 4.550 -0.001 0.000 0.274 250 Y C -0.566 174.986 175.900 -0.580 0.000 1.035 250 Y CA -0.796 57.081 58.100 -0.371 0.000 1.252 250 Y CB 0.294 38.676 38.460 -0.130 0.000 1.399 250 Y HN 0.514 nan 8.280 nan 0.000 0.579 251 D N -0.751 118.856 120.400 -1.321 0.000 2.738 251 D HA 0.073 4.712 4.640 -0.001 0.000 0.308 251 D C 0.274 176.151 176.300 -0.706 0.000 1.311 251 D CA -0.618 52.836 54.000 -0.910 0.000 0.799 251 D CB 0.787 41.215 40.800 -0.621 0.000 1.332 251 D HN 0.117 nan 8.370 nan 0.000 0.441 252 M N 0.122 119.581 119.600 -0.235 0.000 2.296 252 M HA -0.099 4.381 4.480 -0.001 0.000 0.265 252 M C 0.761 176.994 176.300 -0.111 0.000 1.064 252 M CA 1.381 56.639 55.300 -0.070 0.000 1.109 252 M CB -0.292 32.328 32.600 0.034 0.000 1.396 252 M HN 0.298 nan 8.290 nan 0.000 0.430 253 N N 0.323 118.923 118.700 -0.167 0.000 2.092 253 N HA -0.109 4.631 4.740 -0.001 0.000 0.189 253 N C 1.763 177.220 175.510 -0.090 0.000 1.040 253 N CA 2.052 55.035 53.050 -0.111 0.000 0.845 253 N CB -0.649 37.777 38.487 -0.103 0.000 1.017 253 N HN 0.411 nan 8.380 nan 0.000 0.426 254 S N 0.691 116.281 115.700 -0.183 0.000 2.420 254 S HA -0.137 4.333 4.470 -0.001 0.000 0.237 254 S C 1.902 176.569 174.600 0.113 0.000 1.023 254 S CA 0.824 59.027 58.200 0.005 0.000 0.991 254 S CB -0.564 62.510 63.200 -0.210 0.000 0.792 254 S HN 0.260 nan 8.310 nan 0.000 0.488 255 L N 1.494 122.670 121.223 -0.078 0.000 1.988 255 L HA 0.168 4.508 4.340 -0.001 0.000 0.207 255 L C 2.540 179.425 176.870 0.025 0.000 1.071 255 L CA 2.245 57.083 54.840 -0.002 0.000 0.744 255 L CB -0.981 41.066 42.059 -0.020 0.000 0.893 255 L HN 0.415 nan 8.230 nan 0.000 0.433 256 M N -1.242 118.358 119.600 0.001 0.000 2.149 256 M HA -0.283 4.196 4.480 -0.001 0.000 0.261 256 M C 2.307 178.593 176.300 -0.024 0.000 1.064 256 M CA 2.348 57.645 55.300 -0.005 0.000 1.102 256 M CB -0.121 32.474 32.600 -0.008 0.000 1.369 256 M HN 0.528 nan 8.290 nan 0.000 0.408 257 M N -0.677 118.913 119.600 -0.018 0.000 2.236 257 M HA -0.019 4.460 4.480 -0.001 0.000 0.266 257 M C 1.873 178.044 176.300 -0.215 0.000 1.070 257 M CA 1.671 56.936 55.300 -0.058 0.000 1.137 257 M CB -0.381 32.233 32.600 0.023 0.000 1.378 257 M HN 0.377 nan 8.290 nan 0.000 0.426 258 G N -0.160 108.507 108.800 -0.222 0.000 2.470 258 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.220 258 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.220 258 G C 0.890 175.641 174.900 -0.249 0.000 1.121 258 G CA 0.449 45.245 45.100 -0.508 0.000 0.766 258 G HN 0.569 nan 8.290 nan 0.000 0.553 259 E N 0.638 120.768 120.200 -0.117 0.000 2.381 259 E HA 0.009 4.358 4.350 -0.001 0.000 0.198 259 E C 0.118 176.663 176.600 -0.092 0.000 1.204 259 E CA -0.048 56.310 56.400 -0.070 0.000 0.998 259 E CB 0.134 29.815 29.700 -0.032 0.000 1.080 259 E HN 0.282 nan 8.360 nan 0.000 0.481 260 D N 0.641 120.952 120.400 -0.148 0.000 2.525 260 D HA 0.015 4.655 4.640 -0.001 0.000 0.229 260 D C 0.449 176.680 176.300 -0.116 0.000 1.202 260 D CA 0.134 54.059 54.000 -0.125 0.000 0.828 260 D CB 0.417 41.132 40.800 -0.142 0.000 1.008 260 D HN 0.054 nan 8.370 nan 0.000 0.493 261 K N 0.074 120.414 120.400 -0.099 0.000 3.020 261 K HA 0.054 4.374 4.320 -0.001 0.000 0.133 261 K C -0.303 176.284 176.600 -0.022 0.000 1.033 261 K CA -0.172 56.079 56.287 -0.061 0.000 1.091 261 K CB -1.240 31.216 32.500 -0.073 0.000 0.737 261 K HN 0.295 nan 8.250 nan 0.000 0.374 276 E N 1.072 121.245 120.200 -0.045 0.000 2.369 276 E HA 0.139 4.488 4.350 -0.001 0.000 0.255 276 E C 0.744 177.300 176.600 -0.073 0.000 1.172 276 E CA -0.296 56.067 56.400 -0.061 0.000 0.932 276 E CB 1.370 31.015 29.700 -0.092 0.000 1.040 276 E HN 0.343 nan 8.360 nan 0.000 0.454 277 V N 1.980 121.861 119.914 -0.055 0.000 2.295 277 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 277 V C 2.207 178.242 176.094 -0.098 0.000 1.049 277 V CA 2.680 64.966 62.300 -0.023 0.000 1.024 277 V CB -0.961 30.892 31.823 0.051 0.000 0.648 277 V HN 0.833 nan 8.190 nan 0.000 0.447 278 A N 0.033 122.720 122.820 -0.222 0.000 1.917 278 A HA -0.209 4.110 4.320 -0.001 0.000 0.219 278 A C 2.187 179.469 177.584 -0.504 0.000 1.182 278 A CA 2.510 54.300 52.037 -0.413 0.000 0.633 278 A CB -0.694 17.912 19.000 -0.656 0.000 0.819 278 A HN 0.657 nan 8.150 nan 0.000 0.448 279 I N -1.389 118.918 120.570 -0.437 0.000 2.333 279 I HA -0.201 3.969 4.170 -0.001 0.000 0.246 279 I C 2.725 178.865 176.117 0.038 0.000 1.106 279 I CA 1.083 62.250 61.300 -0.222 0.000 1.411 279 I CB -0.338 37.572 38.000 -0.151 0.000 1.082 279 I HN 0.290 nan 8.210 nan 0.000 0.420 280 R N 0.792 121.297 120.500 0.008 0.000 2.105 280 R HA -0.150 4.189 4.340 -0.001 0.000 0.239 280 R C 2.243 178.594 176.300 0.086 0.000 1.135 280 R CA 1.417 57.549 56.100 0.052 0.000 0.967 280 R CB -0.409 29.912 30.300 0.036 0.000 0.861 280 R HN 0.350 nan 8.270 nan 0.000 0.442 281 I N -0.201 120.423 120.570 0.090 0.000 2.202 281 I HA -0.262 3.908 4.170 -0.001 0.000 0.242 281 I C 2.171 178.380 176.117 0.154 0.000 1.091 281 I CA 1.072 62.445 61.300 0.122 0.000 1.368 281 I CB -0.300 37.763 38.000 0.106 0.000 1.058 281 I HN 0.047 nan 8.210 nan 0.000 0.410 282 F N 1.933 121.915 119.950 0.053 0.000 2.120 282 F HA -0.312 4.214 4.527 -0.001 0.000 0.300 282 F C 2.689 178.533 175.800 0.073 0.000 1.095 282 F CA 1.789 59.843 58.000 0.091 0.000 1.249 282 F CB -0.309 38.830 39.000 0.233 0.000 0.995 282 F HN 0.092 nan 8.300 nan 0.000 0.480 283 Q N 0.791 120.659 119.800 0.114 0.000 2.084 283 Q HA -0.013 4.326 4.340 -0.001 0.000 0.202 283 Q C 1.774 177.786 176.000 0.020 0.000 0.978 283 Q CA 1.005 56.832 55.803 0.040 0.000 0.844 283 Q CB -1.497 27.305 28.738 0.106 0.000 0.898 283 Q HN 0.465 nan 8.270 nan 0.000 0.426 287 F N 2.248 122.137 119.950 -0.103 0.000 2.234 287 F HA 0.110 4.637 4.527 -0.001 0.000 0.299 287 F C 2.096 177.837 175.800 -0.097 0.000 1.087 287 F CA 1.740 59.692 58.000 -0.081 0.000 1.340 287 F CB 0.113 39.093 39.000 -0.034 0.000 1.031 287 F HN 0.116 nan 8.300 nan 0.000 0.500 288 R N 0.755 121.018 120.500 -0.395 0.000 2.092 288 R HA -0.073 4.267 4.340 -0.001 0.000 0.231 288 R C 2.166 178.236 176.300 -0.383 0.000 1.119 288 R CA 1.865 57.685 56.100 -0.466 0.000 0.970 288 R CB -1.181 29.023 30.300 -0.160 0.000 0.864 288 R HN 0.284 nan 8.270 nan 0.000 0.440 289 S N -0.598 114.936 115.700 -0.276 0.000 2.382 289 S HA -0.063 4.406 4.470 -0.001 0.000 0.228 289 S C 1.809 176.219 174.600 -0.316 0.000 1.027 289 S CA 1.230 59.282 58.200 -0.247 0.000 0.991 289 S CB -0.197 62.921 63.200 -0.136 0.000 0.823 289 S HN 0.165 nan 8.310 nan 0.000 0.469 290 V N 1.739 121.432 119.914 -0.370 0.000 2.295 290 V HA -0.165 3.955 4.120 -0.001 0.000 0.246 290 V C 2.371 178.228 176.094 -0.395 0.000 1.049 290 V CA 1.642 63.686 62.300 -0.427 0.000 1.024 290 V CB -0.523 30.962 31.823 -0.565 0.000 0.648 290 V HN 0.490 nan 8.190 nan 0.000 0.447 291 E N -0.164 119.740 120.200 -0.494 0.000 2.110 291 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 291 E C 2.309 178.748 176.600 -0.267 0.000 0.988 291 E CA 1.329 57.490 56.400 -0.398 0.000 0.804 291 E CB -0.243 29.136 29.700 -0.536 0.000 0.745 291 E HN 0.609 nan 8.360 nan 0.000 0.458 292 A N 0.863 123.521 122.820 -0.270 0.000 1.877 292 A HA -0.144 4.175 4.320 -0.001 0.000 0.216 292 A C 2.506 179.984 177.584 -0.176 0.000 1.186 292 A CA 1.188 53.112 52.037 -0.189 0.000 0.620 292 A CB -0.749 18.118 19.000 -0.221 0.000 0.822 292 A HN 0.117 nan 8.150 nan 0.000 0.443 293 V N 0.289 120.056 119.914 -0.246 0.000 2.282 293 V HA -0.404 3.716 4.120 -0.001 0.000 0.249 293 V C 2.688 178.680 176.094 -0.169 0.000 1.057 293 V CA 2.514 64.671 62.300 -0.237 0.000 1.032 293 V CB -1.111 30.544 31.823 -0.280 0.000 0.645 293 V HN 0.684 nan 8.190 nan 0.000 0.447 294 Q N -0.464 119.236 119.800 -0.167 0.000 2.096 294 Q HA -0.269 4.071 4.340 -0.001 0.000 0.204 294 Q C 2.262 178.182 176.000 -0.133 0.000 0.982 294 Q CA 2.057 57.779 55.803 -0.134 0.000 0.850 294 Q CB -0.226 28.434 28.738 -0.130 0.000 0.901 294 Q HN 0.719 nan 8.270 nan 0.000 0.422 295 E N 0.657 120.778 120.200 -0.131 0.000 2.028 295 E HA -0.140 4.209 4.350 -0.001 0.000 0.191 295 E C 1.981 178.467 176.600 -0.190 0.000 0.988 295 E CA 0.906 57.195 56.400 -0.186 0.000 0.799 295 E CB -0.091 29.551 29.700 -0.096 0.000 0.755 295 E HN 0.305 nan 8.360 nan 0.000 0.447 296 I N 1.216 121.798 120.570 0.021 0.000 2.315 296 I HA -0.307 3.863 4.170 -0.001 0.000 0.251 296 I C 2.230 178.333 176.117 -0.022 0.000 1.125 296 I CA 1.111 62.470 61.300 0.098 0.000 1.392 296 I CB -0.415 37.606 38.000 0.034 0.000 1.065 296 I HN 0.166 nan 8.210 nan 0.000 0.424 297 T N -0.082 114.418 114.554 -0.091 0.000 2.770 297 T HA -0.111 4.239 4.350 -0.001 0.000 0.263 297 T C 1.803 176.425 174.700 -0.130 0.000 1.039 297 T CA 0.966 62.999 62.100 -0.111 0.000 1.142 297 T CB -0.144 68.671 68.868 -0.088 0.000 0.868 297 T HN 0.299 nan 8.240 nan 0.000 0.435 298 E N 0.729 120.848 120.200 -0.134 0.000 2.097 298 E HA -0.175 4.174 4.350 -0.001 0.000 0.196 298 E C 1.905 178.412 176.600 -0.155 0.000 1.000 298 E CA 1.302 57.615 56.400 -0.144 0.000 0.804 298 E CB -0.534 29.061 29.700 -0.175 0.000 0.740 298 E HN 0.596 nan 8.360 nan 0.000 0.454 299 Y N 1.328 121.442 120.300 -0.310 0.000 2.145 299 Y HA -0.212 4.338 4.550 -0.001 0.000 0.286 299 Y C 2.353 178.130 175.900 -0.206 0.000 1.145 299 Y CA 1.560 59.501 58.100 -0.265 0.000 1.148 299 Y CB -0.597 37.717 38.460 -0.244 0.000 0.981 299 Y HN 0.016 nan 8.280 nan 0.000 0.507 300 A N 0.336 122.926 122.820 -0.383 0.000 1.908 300 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 300 A C 2.206 179.371 177.584 -0.698 0.000 1.181 300 A CA 2.079 53.686 52.037 -0.716 0.000 0.627 300 A CB -0.673 17.772 19.000 -0.925 0.000 0.818 300 A HN 0.528 nan 8.150 nan 0.000 0.445 301 K N 0.368 120.544 120.400 -0.373 0.000 2.218 301 K HA -0.155 4.164 4.320 -0.001 0.000 0.205 301 K C 2.201 178.762 176.600 -0.064 0.000 1.046 301 K CA 1.615 57.859 56.287 -0.073 0.000 0.933 301 K CB -0.203 32.286 32.500 -0.018 0.000 0.728 301 K HN 0.677 nan 8.250 nan 0.000 0.454 302 S N 0.535 116.125 115.700 -0.184 0.000 2.522 302 S HA 0.016 4.485 4.470 -0.001 0.000 0.227 302 S C 0.780 175.375 174.600 -0.007 0.000 0.986 302 S CA -0.111 58.034 58.200 -0.092 0.000 0.929 302 S CB -0.331 62.759 63.200 -0.184 0.000 0.769 302 S HN 0.121 nan 8.310 nan 0.000 0.529 303 I N 3.446 123.915 120.570 -0.167 0.000 2.581 303 I HA 0.181 4.351 4.170 -0.001 0.000 0.285 303 I C -2.400 173.761 176.117 0.074 0.000 1.129 303 I CA -2.042 59.220 61.300 -0.063 0.000 1.397 303 I CB 0.276 38.185 38.000 -0.152 0.000 1.399 303 I HN 0.050 nan 8.210 nan 0.000 0.537 304 P HA 0.028 nan 4.420 nan 0.000 0.263 304 P C 0.861 178.191 177.300 0.050 0.000 1.195 304 P CA 0.676 63.784 63.100 0.014 0.000 0.762 304 P CB 0.671 32.335 31.700 -0.059 0.000 0.799 305 G N 2.716 111.542 108.800 0.044 0.000 2.241 305 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.244 305 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.244 305 G C 0.813 175.743 174.900 0.049 0.000 0.998 305 G CA 0.214 45.335 45.100 0.035 0.000 0.621 305 G HN 0.503 nan 8.290 nan 0.000 0.519 306 F N 2.155 122.088 119.950 -0.029 0.000 2.113 306 F HA 0.051 4.577 4.527 -0.001 0.000 0.297 306 F C 2.573 178.356 175.800 -0.028 0.000 1.103 306 F CA 2.868 60.850 58.000 -0.030 0.000 1.248 306 F CB -0.161 38.813 39.000 -0.043 0.000 0.999 306 F HN 0.502 nan 8.300 nan 0.000 0.475 307 V N -1.340 118.602 119.914 0.048 0.000 3.510 307 V HA -0.015 4.104 4.120 -0.001 0.000 0.270 307 V C 0.872 176.905 176.094 -0.102 0.000 1.201 307 V CA 1.658 63.932 62.300 -0.043 0.000 1.166 307 V CB -1.454 30.421 31.823 0.086 0.000 0.825 307 V HN 0.406 nan 8.190 nan 0.000 0.484 308 N N 0.369 119.006 118.700 -0.105 0.000 2.373 308 N HA 0.313 5.052 4.740 -0.001 0.000 0.181 308 N C 0.326 175.763 175.510 -0.122 0.000 1.082 308 N CA -0.051 52.947 53.050 -0.087 0.000 0.885 308 N CB 0.047 38.502 38.487 -0.052 0.000 0.977 308 N HN 0.440 nan 8.380 nan 0.000 0.462 309 L N 0.830 121.932 121.223 -0.202 0.000 2.436 309 L HA 0.077 4.416 4.340 -0.001 0.000 0.265 309 L C 0.758 177.516 176.870 -0.186 0.000 1.168 309 L CA -0.510 54.208 54.840 -0.203 0.000 0.815 309 L CB 0.336 42.221 42.059 -0.290 0.000 1.109 309 L HN 0.207 nan 8.230 nan 0.000 0.462 310 D N 1.062 121.382 120.400 -0.132 0.000 2.730 310 D HA -0.142 4.497 4.640 -0.001 0.000 0.225 310 D C 0.783 177.007 176.300 -0.126 0.000 1.107 310 D CA 0.084 54.021 54.000 -0.104 0.000 0.837 310 D CB 0.904 41.657 40.800 -0.078 0.000 1.171 310 D HN 0.364 nan 8.370 nan 0.000 0.498 311 L N 5.531 126.697 121.223 -0.095 0.000 2.046 311 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 311 L C 1.935 178.766 176.870 -0.065 0.000 1.077 311 L CA 1.527 56.316 54.840 -0.085 0.000 0.747 311 L CB -0.603 41.423 42.059 -0.054 0.000 0.896 311 L HN 0.478 nan 8.230 nan 0.000 0.432 312 N N -0.281 118.390 118.700 -0.049 0.000 2.289 312 N HA -0.172 4.568 4.740 -0.001 0.000 0.184 312 N C 1.217 176.709 175.510 -0.029 0.000 1.016 312 N CA 1.489 54.522 53.050 -0.029 0.000 0.872 312 N CB -0.257 38.217 38.487 -0.022 0.000 0.973 312 N HN 0.439 nan 8.380 nan 0.000 0.433 313 D N 1.044 121.409 120.400 -0.059 0.000 2.162 313 D HA -0.024 4.615 4.640 -0.001 0.000 0.205 313 D C 1.997 178.256 176.300 -0.069 0.000 0.964 313 D CA 0.517 54.481 54.000 -0.060 0.000 0.847 313 D CB -0.210 40.540 40.800 -0.084 0.000 0.988 313 D HN 0.264 nan 8.370 nan 0.000 0.480 314 Q N 0.307 120.007 119.800 -0.166 0.000 2.133 314 Q HA -0.147 4.193 4.340 -0.001 0.000 0.208 314 Q C 2.230 178.280 176.000 0.084 0.000 0.991 314 Q CA 1.108 56.795 55.803 -0.193 0.000 0.867 314 Q CB -0.079 28.477 28.738 -0.304 0.000 0.911 314 Q HN 0.166 nan 8.270 nan 0.000 0.417 315 V N 0.265 120.200 119.914 0.036 0.000 2.307 315 V HA -0.251 3.868 4.120 -0.001 0.000 0.245 315 V C 2.212 178.349 176.094 0.072 0.000 1.045 315 V CA 2.165 64.496 62.300 0.052 0.000 1.024 315 V CB -0.773 31.062 31.823 0.020 0.000 0.651 315 V HN 0.444 nan 8.190 nan 0.000 0.449 316 T N 0.649 115.249 114.554 0.076 0.000 2.684 316 T HA -0.180 4.169 4.350 -0.001 0.000 0.267 316 T C 1.863 176.679 174.700 0.192 0.000 1.036 316 T CA 1.730 63.912 62.100 0.137 0.000 1.148 316 T CB -0.338 68.576 68.868 0.077 0.000 0.863 316 T HN 0.307 nan 8.240 nan 0.000 0.436 317 L N 0.198 121.510 121.223 0.148 0.000 2.046 317 L HA -0.047 4.293 4.340 -0.001 0.000 0.208 317 L C 2.516 179.479 176.870 0.155 0.000 1.077 317 L CA 1.105 56.048 54.840 0.171 0.000 0.747 317 L CB -0.625 41.579 42.059 0.242 0.000 0.896 317 L HN 0.244 nan 8.230 nan 0.000 0.432 318 L N -0.126 121.182 121.223 0.141 0.000 2.056 318 L HA -0.217 4.122 4.340 -0.001 0.000 0.207 318 L C 2.772 179.627 176.870 -0.025 0.000 1.078 318 L CA 1.261 56.127 54.840 0.044 0.000 0.749 318 L CB -0.479 41.607 42.059 0.046 0.000 0.901 318 L HN 0.257 nan 8.230 nan 0.000 0.433 319 K N -0.327 120.065 120.400 -0.014 0.000 2.074 319 K HA -0.237 4.083 4.320 -0.001 0.000 0.209 319 K C 1.973 178.425 176.600 -0.248 0.000 1.048 319 K CA 1.917 58.115 56.287 -0.147 0.000 0.926 319 K CB -0.117 32.294 32.500 -0.148 0.000 0.713 319 K HN 0.242 nan 8.250 nan 0.000 0.444 320 Y N -1.042 119.216 120.300 -0.070 0.000 2.503 320 Y HA 0.158 4.708 4.550 -0.001 0.000 0.277 320 Y C 2.290 178.179 175.900 -0.018 0.000 1.102 320 Y CA 0.727 58.797 58.100 -0.049 0.000 1.261 320 Y CB 0.208 38.624 38.460 -0.072 0.000 1.096 320 Y HN 0.172 nan 8.280 nan 0.000 0.546 321 G N -0.200 108.655 108.800 0.092 0.000 2.453 321 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.215 321 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.215 321 G C 1.706 176.559 174.900 -0.079 0.000 1.147 321 G CA 1.030 46.142 45.100 0.019 0.000 0.802 321 G HN 0.292 nan 8.290 nan 0.000 0.535 322 V N -0.900 118.919 119.914 -0.158 0.000 2.255 322 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 322 V C 2.298 178.154 176.094 -0.396 0.000 1.051 322 V CA 2.463 64.588 62.300 -0.293 0.000 1.018 322 V CB -1.378 30.205 31.823 -0.400 0.000 0.641 322 V HN 0.418 nan 8.190 nan 0.000 0.445 323 H N 0.761 119.657 119.070 -0.291 0.000 2.423 323 H HA -0.039 4.516 4.556 -0.001 0.000 0.297 323 H C 2.436 177.499 175.328 -0.441 0.000 1.075 323 H CA 1.835 57.608 56.048 -0.458 0.000 1.342 323 H CB -0.052 29.524 29.762 -0.310 0.000 1.395 323 H HN 0.582 nan 8.280 nan 0.000 0.530 324 E N 0.244 120.396 120.200 -0.081 0.000 2.110 324 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 324 E C 1.734 178.246 176.600 -0.147 0.000 0.988 324 E CA 0.827 57.191 56.400 -0.060 0.000 0.804 324 E CB 0.127 29.820 29.700 -0.012 0.000 0.745 324 E HN 0.446 nan 8.360 nan 0.000 0.458 325 I N 1.095 121.552 120.570 -0.189 0.000 2.202 325 I HA -0.217 3.952 4.170 -0.001 0.000 0.242 325 I C 2.485 178.452 176.117 -0.250 0.000 1.091 325 I CA 1.126 62.311 61.300 -0.192 0.000 1.368 325 I CB -0.934 36.965 38.000 -0.168 0.000 1.058 325 I HN 0.133 nan 8.210 nan 0.000 0.410 326 I N 0.094 120.442 120.570 -0.370 0.000 2.151 326 I HA -0.375 3.794 4.170 -0.001 0.000 0.243 326 I C 2.575 178.496 176.117 -0.328 0.000 1.080 326 I CA 1.940 62.985 61.300 -0.424 0.000 1.339 326 I CB -0.443 37.190 38.000 -0.611 0.000 1.039 326 I HN 0.184 nan 8.210 nan 0.000 0.409 327 Y N -0.333 119.876 120.300 -0.151 0.000 2.395 327 Y HA -0.156 4.394 4.550 -0.001 0.000 0.293 327 Y C 2.764 178.569 175.900 -0.160 0.000 1.123 327 Y CA 0.669 58.659 58.100 -0.182 0.000 1.227 327 Y CB -0.495 37.795 38.460 -0.283 0.000 1.012 327 Y HN 0.088 nan 8.280 nan 0.000 0.552 328 T N 0.376 114.888 114.554 -0.069 0.000 2.708 328 T HA -0.177 4.172 4.350 -0.001 0.000 0.266 328 T C 1.793 176.452 174.700 -0.069 0.000 1.037 328 T CA 1.497 63.522 62.100 -0.125 0.000 1.146 328 T CB -0.216 68.618 68.868 -0.055 0.000 0.865 328 T HN 0.317 nan 8.240 nan 0.000 0.435 329 M N 0.026 119.580 119.600 -0.078 0.000 2.334 329 M HA 0.138 4.617 4.480 -0.001 0.000 0.266 329 M C 2.181 178.458 176.300 -0.038 0.000 1.082 329 M CA 0.634 55.885 55.300 -0.082 0.000 1.141 329 M CB -0.366 32.086 32.600 -0.247 0.000 1.380 329 M HN 0.146 nan 8.290 nan 0.000 0.440 330 L N 1.313 122.519 121.223 -0.029 0.000 2.079 330 L HA -0.100 4.239 4.340 -0.001 0.000 0.210 330 L C 2.598 179.490 176.870 0.037 0.000 1.081 330 L CA 1.895 56.736 54.840 0.002 0.000 0.752 330 L CB -0.779 41.299 42.059 0.031 0.000 0.896 330 L HN 0.236 nan 8.230 nan 0.000 0.433 331 A N -1.603 121.267 122.820 0.083 0.000 1.948 331 A HA -0.254 4.066 4.320 -0.001 0.000 0.220 331 A C 2.389 180.059 177.584 0.143 0.000 1.177 331 A CA 2.088 54.206 52.037 0.135 0.000 0.636 331 A CB -0.956 18.159 19.000 0.192 0.000 0.815 331 A HN 0.520 nan 8.150 nan 0.000 0.449 332 S N -0.695 115.083 115.700 0.129 0.000 2.469 332 S HA 0.013 4.483 4.470 -0.001 0.000 0.238 332 S C 1.202 175.870 174.600 0.112 0.000 0.998 332 S CA 1.107 59.382 58.200 0.125 0.000 0.957 332 S CB -0.242 63.020 63.200 0.105 0.000 0.764 332 S HN 0.544 nan 8.310 nan 0.000 0.514 333 L N -0.161 121.124 121.223 0.103 0.000 2.857 333 L HA 0.407 4.746 4.340 -0.001 0.000 0.249 333 L C -0.074 176.901 176.870 0.175 0.000 1.172 333 L CA 0.026 54.941 54.840 0.124 0.000 0.980 333 L CB -0.060 42.051 42.059 0.087 0.000 1.299 333 L HN 0.216 nan 8.230 nan 0.000 0.535 334 M N 0.585 120.289 119.600 0.174 0.000 2.528 334 M HA 0.349 4.829 4.480 -0.001 0.000 0.321 334 M C -0.685 175.780 176.300 0.275 0.000 1.153 334 M CA -0.547 54.900 55.300 0.245 0.000 0.951 334 M CB 2.222 34.912 32.600 0.151 0.000 1.705 334 M HN 0.042 nan 8.290 nan 0.000 0.451 335 N N 0.868 119.781 118.700 0.355 0.000 3.002 335 N HA 0.383 5.122 4.740 -0.001 0.000 0.331 335 N C -0.061 175.622 175.510 0.288 0.000 1.384 335 N CA -1.026 52.185 53.050 0.267 0.000 0.780 335 N CB 0.282 38.892 38.487 0.206 0.000 1.492 335 N HN 0.599 nan 8.380 nan 0.000 0.608 336 K N -1.466 119.044 120.400 0.182 0.000 2.280 336 K HA -0.075 4.244 4.320 -0.001 0.000 0.202 336 K C -0.424 176.200 176.600 0.040 0.000 1.047 336 K CA 1.438 57.798 56.287 0.121 0.000 0.942 336 K CB -0.174 32.367 32.500 0.069 0.000 0.739 336 K HN 0.406 nan 8.250 nan 0.000 0.457 337 D N 0.479 120.947 120.400 0.114 0.000 2.389 337 D HA 0.157 4.796 4.640 -0.001 0.000 0.206 337 D C 0.813 177.154 176.300 0.068 0.000 1.055 337 D CA 0.791 54.840 54.000 0.083 0.000 0.856 337 D CB 1.190 42.092 40.800 0.170 0.000 0.957 337 D HN 0.447 nan 8.370 nan 0.000 0.509 338 G N -0.354 108.559 108.800 0.188 0.000 2.317 338 G HA2 0.333 4.293 3.960 -0.001 0.000 0.293 338 G HA3 0.333 4.293 3.960 -0.001 0.000 0.293 338 G C -2.119 172.838 174.900 0.095 0.000 1.287 338 G CA -0.374 44.691 45.100 -0.058 0.000 0.850 338 G HN 0.034 nan 8.290 nan 0.000 0.515 339 V N 0.412 120.144 119.914 -0.305 0.000 2.638 339 V HA 0.701 4.820 4.120 -0.001 0.000 0.306 339 V C -0.097 175.960 176.094 -0.062 0.000 1.052 339 V CA -0.852 61.439 62.300 -0.015 0.000 0.885 339 V CB 1.374 33.218 31.823 0.035 0.000 0.999 339 V HN 0.812 nan 8.190 nan 0.000 0.424 340 L N 7.092 128.439 121.223 0.207 0.000 2.461 340 L HA 0.451 4.791 4.340 -0.001 0.000 0.272 340 L C 0.226 177.182 176.870 0.142 0.000 1.197 340 L CA 0.381 55.374 54.840 0.256 0.000 0.836 340 L CB 0.818 43.024 42.059 0.244 0.000 1.105 340 L HN 0.736 nan 8.230 nan 0.000 0.477 341 I N -2.380 118.282 120.570 0.154 0.000 3.467 341 I HA 0.425 4.595 4.170 -0.001 0.000 0.314 341 I C 0.214 176.407 176.117 0.127 0.000 1.177 341 I CA -1.025 60.348 61.300 0.122 0.000 0.943 341 I CB 1.889 39.962 38.000 0.123 0.000 1.338 341 I HN 0.433 nan 8.210 nan 0.000 0.482 342 S N 1.648 117.419 115.700 0.119 0.000 3.378 342 S HA -0.185 4.284 4.470 -0.001 0.000 0.365 342 S C 0.395 175.054 174.600 0.099 0.000 0.951 342 S CA 1.536 59.806 58.200 0.115 0.000 1.274 342 S CB -1.611 61.656 63.200 0.112 0.000 0.915 342 S HN 0.906 nan 8.310 nan 0.000 0.513 343 E N -1.924 118.326 120.200 0.083 0.000 2.586 343 E HA -0.298 4.052 4.350 -0.001 0.000 0.259 343 E C 1.002 177.650 176.600 0.080 0.000 1.107 343 E CA 0.674 57.115 56.400 0.069 0.000 0.754 343 E CB -2.020 27.717 29.700 0.061 0.000 1.335 343 E HN 1.398 nan 8.360 nan 0.000 0.411 344 G N -0.359 108.502 108.800 0.102 0.000 2.195 344 G HA2 -0.417 3.543 3.960 -0.001 0.000 0.246 344 G HA3 -0.417 3.543 3.960 -0.001 0.000 0.246 344 G C 0.719 175.697 174.900 0.131 0.000 0.984 344 G CA 0.527 45.698 45.100 0.118 0.000 0.633 344 G HN 0.389 nan 8.290 nan 0.000 0.525 345 Q N 0.090 119.964 119.800 0.124 0.000 2.291 345 Q HA 0.269 4.609 4.340 -0.001 0.000 0.205 345 Q C 1.606 177.719 176.000 0.189 0.000 0.970 345 Q CA 1.015 56.896 55.803 0.131 0.000 0.876 345 Q CB 0.114 28.913 28.738 0.102 0.000 0.935 345 Q HN 0.697 nan 8.270 nan 0.000 0.455 346 G N -0.527 108.401 108.800 0.213 0.000 2.714 346 G HA2 0.561 4.521 3.960 -0.001 0.000 0.292 346 G HA3 0.561 4.521 3.960 -0.001 0.000 0.292 346 G C -1.868 173.232 174.900 0.333 0.000 1.308 346 G CA -0.542 44.727 45.100 0.282 0.000 0.964 346 G HN 0.106 nan 8.290 nan 0.000 0.484 347 F N 0.291 120.333 119.950 0.154 0.000 2.630 347 F HA 0.638 5.164 4.527 -0.001 0.000 0.325 347 F C -0.843 175.047 175.800 0.151 0.000 1.184 347 F CA -0.927 57.152 58.000 0.133 0.000 1.011 347 F CB 2.043 41.097 39.000 0.089 0.000 1.268 347 F HN 0.469 nan 8.300 nan 0.000 0.480 348 M N 6.401 125.798 119.600 -0.339 0.000 2.227 348 M HA 0.381 4.860 4.480 -0.001 0.000 0.335 348 M C -0.319 175.807 176.300 -0.290 0.000 1.053 348 M CA -0.523 54.705 55.300 -0.120 0.000 0.973 348 M CB 1.602 34.258 32.600 0.092 0.000 1.623 348 M HN 0.787 nan 8.290 nan 0.000 0.434 349 T N 1.018 115.530 114.554 -0.070 0.000 2.898 349 T HA 0.241 4.590 4.350 -0.001 0.000 0.301 349 T C 0.963 175.650 174.700 -0.022 0.000 1.049 349 T CA -0.395 61.675 62.100 -0.051 0.000 1.095 349 T CB 1.158 70.093 68.868 0.113 0.000 0.976 349 T HN 0.933 nan 8.240 nan 0.000 0.539 350 R N 0.947 121.317 120.500 -0.216 0.000 2.091 350 R HA -0.126 4.213 4.340 -0.001 0.000 0.238 350 R C 2.311 178.516 176.300 -0.159 0.000 1.136 350 R CA 1.975 57.795 56.100 -0.467 0.000 0.959 350 R CB -0.229 29.592 30.300 -0.797 0.000 0.856 350 R HN 0.897 nan 8.270 nan 0.000 0.437 351 E N -0.693 119.478 120.200 -0.047 0.000 2.106 351 E HA -0.188 4.161 4.350 -0.001 0.000 0.192 351 E C 1.642 178.317 176.600 0.124 0.000 0.984 351 E CA 0.971 57.390 56.400 0.032 0.000 0.806 351 E CB -0.136 29.598 29.700 0.056 0.000 0.750 351 E HN 0.276 nan 8.360 nan 0.000 0.458 352 F N 1.357 121.323 119.950 0.027 0.000 2.171 352 F HA -0.153 4.373 4.527 -0.001 0.000 0.300 352 F C 1.708 177.542 175.800 0.057 0.000 1.090 352 F CA 1.240 59.270 58.000 0.049 0.000 1.293 352 F CB -0.167 38.871 39.000 0.064 0.000 1.013 352 F HN -0.074 nan 8.300 nan 0.000 0.486 353 L N 0.050 121.247 121.223 -0.043 0.000 2.023 353 L HA -0.166 4.173 4.340 -0.001 0.000 0.205 353 L C 2.556 179.406 176.870 -0.034 0.000 1.073 353 L CA 1.399 56.191 54.840 -0.081 0.000 0.745 353 L CB -0.843 41.291 42.059 0.124 0.000 0.900 353 L HN -0.034 nan 8.230 nan 0.000 0.435 354 K N 0.257 120.660 120.400 0.004 0.000 2.442 354 K HA -0.174 4.145 4.320 -0.001 0.000 0.199 354 K C 2.059 178.652 176.600 -0.011 0.000 1.044 354 K CA 1.543 57.835 56.287 0.008 0.000 0.941 354 K CB 0.044 32.540 32.500 -0.007 0.000 0.759 354 K HN 0.389 nan 8.250 nan 0.000 0.472 355 S N -0.257 115.420 115.700 -0.038 0.000 2.503 355 S HA 0.103 4.572 4.470 -0.001 0.000 0.215 355 S C 0.897 175.458 174.600 -0.064 0.000 1.003 355 S CA -0.442 57.739 58.200 -0.032 0.000 0.910 355 S CB -0.156 63.049 63.200 0.008 0.000 0.790 355 S HN 0.139 nan 8.310 nan 0.000 0.514 356 L N 3.060 124.211 121.223 -0.119 0.000 2.554 356 L HA 0.077 4.416 4.340 -0.001 0.000 0.293 356 L C 1.044 177.912 176.870 -0.002 0.000 1.252 356 L CA -0.231 54.547 54.840 -0.103 0.000 0.862 356 L CB 0.149 42.165 42.059 -0.070 0.000 1.113 356 L HN 0.478 nan 8.230 nan 0.000 0.510 357 R N 2.734 123.235 120.500 0.001 0.000 2.697 357 R HA -0.048 4.292 4.340 -0.001 0.000 0.265 357 R C 0.889 177.261 176.300 0.119 0.000 1.009 357 R CA -0.056 56.070 56.100 0.043 0.000 1.099 357 R CB 0.390 30.703 30.300 0.021 0.000 0.965 357 R HN 0.572 nan 8.270 nan 0.000 0.428 358 K N 2.416 122.850 120.400 0.057 0.000 2.303 358 K HA -0.275 4.044 4.320 -0.001 0.000 0.223 358 K C -0.836 175.741 176.600 -0.038 0.000 0.745 358 K CA 2.744 59.033 56.287 0.004 0.000 0.940 358 K CB -1.095 31.392 32.500 -0.022 0.000 0.518 358 K HN 0.752 nan 8.250 nan 0.000 0.861 359 P HA -0.190 nan 4.420 nan 0.000 0.216 359 P C 1.277 178.290 177.300 -0.477 0.000 1.153 359 P CA 1.931 64.796 63.100 -0.391 0.000 0.858 359 P CB -0.235 31.120 31.700 -0.575 0.000 0.789 360 F N 0.291 120.160 119.950 -0.135 0.000 2.407 360 F HA 0.112 4.638 4.527 -0.001 0.000 0.299 360 F C 2.630 178.465 175.800 0.058 0.000 1.097 360 F CA 1.123 59.168 58.000 0.075 0.000 1.422 360 F CB -1.695 37.375 39.000 0.117 0.000 1.067 360 F HN -0.037 nan 8.300 nan 0.000 0.539 361 G N -0.635 108.241 108.800 0.127 0.000 2.598 361 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.215 361 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.215 361 G C 1.009 175.921 174.900 0.020 0.000 1.131 361 G CA 0.701 45.835 45.100 0.058 0.000 0.785 361 G HN 0.238 nan 8.290 nan 0.000 0.539 362 D N -0.718 119.632 120.400 -0.083 0.000 2.407 362 D HA 0.128 4.768 4.640 -0.001 0.000 0.208 362 D C 1.623 177.847 176.300 -0.128 0.000 1.083 362 D CA -0.356 53.560 54.000 -0.140 0.000 0.844 362 D CB -0.017 40.630 40.800 -0.254 0.000 0.967 362 D HN 0.333 nan 8.370 nan 0.000 0.506 363 F N 0.487 120.440 119.950 0.006 0.000 2.075 363 F HA -0.147 4.379 4.527 -0.001 0.000 0.297 363 F C 2.327 178.163 175.800 0.060 0.000 1.113 363 F CA 0.908 58.919 58.000 0.018 0.000 1.218 363 F CB 0.021 39.077 39.000 0.092 0.000 0.984 363 F HN -0.093 nan 8.300 nan 0.000 0.472 364 M N -0.151 119.635 119.600 0.311 0.000 2.435 364 M HA -0.045 4.435 4.480 -0.001 0.000 0.265 364 M C 1.802 178.272 176.300 0.283 0.000 1.104 364 M CA 1.043 56.490 55.300 0.246 0.000 1.140 364 M CB -0.185 32.605 32.600 0.316 0.000 1.372 364 M HN -0.086 nan 8.290 nan 0.000 0.456 365 E N 0.449 120.824 120.200 0.291 0.000 2.085 365 E HA -0.143 4.207 4.350 -0.001 0.000 0.194 365 E C -0.973 175.764 176.600 0.227 0.000 0.994 365 E CA 1.849 58.429 56.400 0.300 0.000 0.801 365 E CB -1.310 28.477 29.700 0.144 0.000 0.743 365 E HN 0.304 nan 8.360 nan 0.000 0.453 366 P HA -0.150 nan 4.420 nan 0.000 0.217 366 P C 0.776 178.118 177.300 0.070 0.000 1.150 366 P CA 1.577 64.718 63.100 0.069 0.000 0.832 366 P CB -0.013 31.684 31.700 -0.006 0.000 0.787 367 K N -1.094 119.301 120.400 -0.008 0.000 2.097 367 K HA -0.094 4.225 4.320 -0.001 0.000 0.206 367 K C 2.030 178.642 176.600 0.021 0.000 1.049 367 K CA 1.301 57.541 56.287 -0.078 0.000 0.933 367 K CB -1.263 31.097 32.500 -0.232 0.000 0.717 367 K HN 0.212 nan 8.250 nan 0.000 0.442 368 F N 2.140 122.153 119.950 0.105 0.000 2.134 368 F HA -0.115 4.412 4.527 -0.001 0.000 0.299 368 F C 2.425 178.289 175.800 0.107 0.000 1.097 368 F CA 1.310 59.373 58.000 0.104 0.000 1.264 368 F CB -0.401 38.645 39.000 0.076 0.000 1.001 368 F HN 0.131 nan 8.300 nan 0.000 0.479 369 E N -0.660 119.710 120.200 0.284 0.000 2.077 369 E HA -0.238 4.112 4.350 -0.001 0.000 0.193 369 E C 2.052 178.763 176.600 0.184 0.000 0.989 369 E CA 1.395 57.911 56.400 0.194 0.000 0.800 369 E CB -0.421 29.371 29.700 0.153 0.000 0.746 369 E HN 0.395 nan 8.360 nan 0.000 0.452 370 F N 1.409 121.401 119.950 0.070 0.000 2.102 370 F HA -0.190 4.337 4.527 -0.001 0.000 0.298 370 F C 2.161 178.031 175.800 0.116 0.000 1.105 370 F CA 1.531 59.572 58.000 0.068 0.000 1.239 370 F CB -0.367 38.639 39.000 0.009 0.000 0.991 370 F HN -0.040 nan 8.300 nan 0.000 0.474 371 A N -0.119 122.779 122.820 0.131 0.000 1.940 371 A HA -0.140 4.180 4.320 -0.001 0.000 0.219 371 A C 2.338 179.942 177.584 0.032 0.000 1.176 371 A CA 1.907 53.982 52.037 0.062 0.000 0.631 371 A CB -1.436 17.646 19.000 0.136 0.000 0.814 371 A HN 0.318 nan 8.150 nan 0.000 0.446 372 V N -0.090 119.867 119.914 0.072 0.000 2.343 372 V HA -0.279 3.840 4.120 -0.001 0.000 0.247 372 V C 2.493 178.576 176.094 -0.019 0.000 1.051 372 V CA 2.521 64.854 62.300 0.054 0.000 1.036 372 V CB -0.564 31.309 31.823 0.083 0.000 0.654 372 V HN 0.613 nan 8.190 nan 0.000 0.451 373 K N -0.935 119.428 120.400 -0.060 0.000 2.031 373 K HA -0.113 4.206 4.320 -0.001 0.000 0.205 373 K C 2.033 178.526 176.600 -0.179 0.000 1.049 373 K CA 1.567 57.791 56.287 -0.104 0.000 0.939 373 K CB -0.392 32.059 32.500 -0.080 0.000 0.717 373 K HN 0.362 nan 8.250 nan 0.000 0.438 374 F N 2.867 122.520 119.950 -0.495 0.000 2.069 374 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 374 F C 1.710 177.349 175.800 -0.269 0.000 1.113 374 F CA 1.547 59.243 58.000 -0.507 0.000 1.214 374 F CB -0.256 38.238 39.000 -0.844 0.000 0.978 374 F HN 0.029 nan 8.300 nan 0.000 0.474 375 N N 0.648 119.309 118.700 -0.064 0.000 2.334 375 N HA -0.166 4.574 4.740 -0.001 0.000 0.187 375 N C 1.796 177.216 175.510 -0.151 0.000 1.016 375 N CA 1.120 54.126 53.050 -0.074 0.000 0.879 375 N CB -0.692 37.814 38.487 0.032 0.000 0.965 375 N HN 0.421 nan 8.380 nan 0.000 0.438 376 A N 0.539 123.260 122.820 -0.165 0.000 2.121 376 A HA -0.017 4.303 4.320 -0.001 0.000 0.218 376 A C 2.198 179.652 177.584 -0.217 0.000 1.154 376 A CA 0.581 52.527 52.037 -0.152 0.000 0.679 376 A CB -0.446 18.480 19.000 -0.123 0.000 0.795 376 A HN 0.235 nan 8.150 nan 0.000 0.458 377 L N -1.254 119.762 121.223 -0.345 0.000 2.217 377 L HA -0.070 4.270 4.340 -0.001 0.000 0.211 377 L C 0.379 177.023 176.870 -0.378 0.000 1.107 377 L CA 0.867 55.457 54.840 -0.416 0.000 0.783 377 L CB -0.567 41.104 42.059 -0.646 0.000 0.919 377 L HN 0.493 nan 8.230 nan 0.000 0.442 378 E N 0.477 120.500 120.200 -0.295 0.000 2.416 378 E HA -0.195 4.155 4.350 -0.001 0.000 0.249 378 E C -0.272 176.220 176.600 -0.180 0.000 1.124 378 E CA -0.022 56.267 56.400 -0.184 0.000 0.732 378 E CB -1.825 27.803 29.700 -0.120 0.000 1.286 378 E HN 0.425 nan 8.360 nan 0.000 0.394 379 L N 1.241 122.319 121.223 -0.241 0.000 2.452 379 L HA 0.185 4.524 4.340 -0.001 0.000 0.267 379 L C 1.000 177.866 176.870 -0.006 0.000 1.188 379 L CA 0.053 54.812 54.840 -0.136 0.000 0.821 379 L CB 0.202 42.142 42.059 -0.199 0.000 1.102 379 L HN 0.154 nan 8.230 nan 0.000 0.470 380 D N -0.862 119.559 120.400 0.035 0.000 2.449 380 D HA 0.135 4.774 4.640 -0.001 0.000 0.250 380 D C 0.268 176.539 176.300 -0.049 0.000 1.050 380 D CA -0.680 53.323 54.000 0.004 0.000 1.024 380 D CB 0.754 41.541 40.800 -0.023 0.000 1.218 380 D HN 0.344 nan 8.370 nan 0.000 0.566 381 D N -0.448 119.928 120.400 -0.040 0.000 2.149 381 D HA -0.187 4.453 4.640 -0.001 0.000 0.198 381 D C 1.883 177.948 176.300 -0.392 0.000 0.990 381 D CA 2.092 56.011 54.000 -0.135 0.000 0.839 381 D CB -0.185 40.733 40.800 0.198 0.000 0.948 381 D HN 0.518 nan 8.370 nan 0.000 0.460 382 S N 0.679 116.085 115.700 -0.490 0.000 2.423 382 S HA -0.139 4.331 4.470 -0.001 0.000 0.231 382 S C 1.443 175.876 174.600 -0.278 0.000 1.014 382 S CA 0.902 58.706 58.200 -0.660 0.000 0.965 382 S CB 0.019 62.653 63.200 -0.944 0.000 0.785 382 S HN 0.058 nan 8.310 nan 0.000 0.495 383 D N 1.816 122.118 120.400 -0.164 0.000 2.149 383 D HA 0.084 4.723 4.640 -0.001 0.000 0.201 383 D C 1.972 178.287 176.300 0.026 0.000 0.972 383 D CA 0.857 54.843 54.000 -0.024 0.000 0.835 383 D CB -0.309 40.513 40.800 0.037 0.000 0.966 383 D HN 0.399 nan 8.370 nan 0.000 0.476 384 L N 0.853 122.051 121.223 -0.041 0.000 2.156 384 L HA -0.028 4.311 4.340 -0.001 0.000 0.208 384 L C 2.565 179.442 176.870 0.012 0.000 1.095 384 L CA 0.680 55.561 54.840 0.069 0.000 0.770 384 L CB -0.355 41.741 42.059 0.063 0.000 0.914 384 L HN -0.059 nan 8.230 nan 0.000 0.439 385 A N 0.810 123.469 122.820 -0.268 0.000 1.892 385 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 385 A C 2.205 179.920 177.584 0.220 0.000 1.188 385 A CA 1.850 53.843 52.037 -0.074 0.000 0.631 385 A CB -0.704 18.262 19.000 -0.056 0.000 0.822 385 A HN 0.386 nan 8.150 nan 0.000 0.447 386 I N -2.186 118.493 120.570 0.181 0.000 2.252 386 I HA -0.169 4.000 4.170 -0.001 0.000 0.245 386 I C 2.378 178.659 176.117 0.272 0.000 1.102 386 I CA 1.431 62.868 61.300 0.228 0.000 1.385 386 I CB -0.440 37.672 38.000 0.188 0.000 1.064 386 I HN 0.405 nan 8.210 nan 0.000 0.414 387 F N 1.944 121.977 119.950 0.139 0.000 2.186 387 F HA -0.120 4.407 4.527 -0.001 0.000 0.299 387 F C 2.225 178.119 175.800 0.156 0.000 1.090 387 F CA 1.398 59.491 58.000 0.154 0.000 1.307 387 F CB -0.264 38.835 39.000 0.165 0.000 1.019 387 F HN -0.109 nan 8.300 nan 0.000 0.489 388 I N -0.021 120.576 120.570 0.044 0.000 2.493 388 I HA -0.254 3.916 4.170 -0.001 0.000 0.254 388 I C 2.556 178.712 176.117 0.066 0.000 1.160 388 I CA 1.005 62.285 61.300 -0.033 0.000 1.445 388 I CB -0.702 37.348 38.000 0.083 0.000 1.086 388 I HN 0.247 nan 8.210 nan 0.000 0.433 389 A N 0.336 123.271 122.820 0.191 0.000 1.872 389 A HA -0.113 4.207 4.320 -0.001 0.000 0.214 389 A C 2.383 180.006 177.584 0.066 0.000 1.187 389 A CA 1.206 53.345 52.037 0.170 0.000 0.614 389 A CB -0.854 18.265 19.000 0.199 0.000 0.826 389 A HN 0.194 nan 8.150 nan 0.000 0.442 390 V N 0.396 120.339 119.914 0.049 0.000 2.324 390 V HA -0.316 3.804 4.120 -0.001 0.000 0.250 390 V C 2.407 178.467 176.094 -0.056 0.000 1.060 390 V CA 2.202 64.515 62.300 0.023 0.000 1.042 390 V CB -0.717 31.146 31.823 0.067 0.000 0.650 390 V HN 0.574 nan 8.190 nan 0.000 0.450 391 I N -0.715 119.744 120.570 -0.185 0.000 2.252 391 I HA -0.240 3.930 4.170 -0.001 0.000 0.245 391 I C 2.248 178.330 176.117 -0.058 0.000 1.102 391 I CA 1.697 62.887 61.300 -0.183 0.000 1.385 391 I CB -0.236 37.580 38.000 -0.307 0.000 1.064 391 I HN 0.238 nan 8.210 nan 0.000 0.414 392 I N 0.205 120.758 120.570 -0.028 0.000 2.226 392 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 392 I C 1.089 177.250 176.117 0.072 0.000 1.100 392 I CA 0.923 62.232 61.300 0.016 0.000 1.374 392 I CB -0.036 37.950 38.000 -0.022 0.000 1.057 392 I HN 0.118 nan 8.210 nan 0.000 0.413 393 L N 1.742 123.008 121.223 0.072 0.000 2.648 393 L HA 0.180 4.520 4.340 -0.001 0.000 0.238 393 L C 0.000 176.906 176.870 0.060 0.000 1.316 393 L CA 0.390 55.289 54.840 0.098 0.000 1.241 393 L CB -0.778 41.345 42.059 0.107 0.000 1.499 393 L HN 0.064 nan 8.230 nan 0.000 0.411 394 S N 0.175 115.903 115.700 0.046 0.000 2.422 394 S HA 0.314 4.783 4.470 -0.001 0.000 0.298 394 S C 1.377 175.981 174.600 0.007 0.000 1.118 394 S CA -0.385 57.829 58.200 0.024 0.000 1.083 394 S CB 1.713 64.924 63.200 0.017 0.000 0.971 394 S HN 0.659 nan 8.310 nan 0.000 0.478 395 G N 1.961 110.765 108.800 0.007 0.000 2.509 395 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.218 395 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.218 395 G C 0.839 175.722 174.900 -0.027 0.000 1.124 395 G CA 0.421 45.517 45.100 -0.006 0.000 0.776 395 G HN 0.778 nan 8.290 nan 0.000 0.547 396 D N -0.092 120.290 120.400 -0.030 0.000 2.342 396 D HA 0.038 4.678 4.640 -0.001 0.000 0.221 396 D C 0.540 176.776 176.300 -0.107 0.000 1.101 396 D CA -0.434 53.539 54.000 -0.044 0.000 0.837 396 D CB -0.001 40.792 40.800 -0.012 0.000 0.938 396 D HN -0.059 nan 8.370 nan 0.000 0.508 397 R N 1.477 121.877 120.500 -0.166 0.000 2.590 397 R HA 0.306 4.645 4.340 -0.001 0.000 0.274 397 R C -2.324 173.752 176.300 -0.374 0.000 1.061 397 R CA -1.760 54.109 56.100 -0.384 0.000 1.081 397 R CB -0.535 29.540 30.300 -0.376 0.000 0.984 397 R HN 0.129 nan 8.270 nan 0.000 0.448 398 P HA 0.147 nan 4.420 nan 0.000 0.276 398 P C 0.573 177.765 177.300 -0.180 0.000 1.230 398 P CA 0.267 63.193 63.100 -0.289 0.000 0.776 398 P CB 0.772 32.315 31.700 -0.261 0.000 0.888 399 G N 1.829 110.578 108.800 -0.084 0.000 2.176 399 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.253 399 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.253 399 G C 0.028 174.905 174.900 -0.037 0.000 0.979 399 G CA -0.458 44.620 45.100 -0.036 0.000 0.641 399 G HN 0.470 nan 8.290 nan 0.000 0.530 400 L N 0.765 121.952 121.223 -0.060 0.000 2.499 400 L HA 0.196 4.536 4.340 -0.001 0.000 0.273 400 L C 2.094 178.942 176.870 -0.036 0.000 1.195 400 L CA -0.239 54.572 54.840 -0.048 0.000 0.882 400 L CB 0.617 42.641 42.059 -0.059 0.000 1.133 400 L HN 0.158 nan 8.230 nan 0.000 0.483 401 L N 2.718 123.922 121.223 -0.032 0.000 2.209 401 L HA 0.033 4.372 4.340 -0.001 0.000 0.207 401 L C 0.602 177.455 176.870 -0.028 0.000 1.094 401 L CA 0.711 55.534 54.840 -0.028 0.000 0.790 401 L CB -0.127 41.915 42.059 -0.028 0.000 0.932 401 L HN 0.632 nan 8.230 nan 0.000 0.447 402 N N -0.972 117.709 118.700 -0.033 0.000 2.707 402 N HA 0.171 4.910 4.740 -0.001 0.000 0.249 402 N C 0.360 175.853 175.510 -0.028 0.000 1.299 402 N CA -0.039 52.993 53.050 -0.030 0.000 0.769 402 N CB 1.412 39.877 38.487 -0.036 0.000 1.236 402 N HN -0.262 nan 8.380 nan 0.000 0.524 403 V N 1.770 121.671 119.914 -0.022 0.000 2.453 403 V HA -0.159 3.961 4.120 -0.001 0.000 0.247 403 V C 2.312 178.399 176.094 -0.011 0.000 1.048 403 V CA 1.414 63.703 62.300 -0.018 0.000 1.049 403 V CB -0.246 31.568 31.823 -0.016 0.000 0.672 403 V HN 0.473 nan 8.190 nan 0.000 0.457 404 K N 1.321 121.716 120.400 -0.009 0.000 2.009 404 K HA -0.149 4.171 4.320 -0.001 0.000 0.210 404 K C -0.294 176.305 176.600 -0.003 0.000 1.049 404 K CA 2.086 58.370 56.287 -0.004 0.000 0.929 404 K CB -1.559 30.938 32.500 -0.005 0.000 0.714 404 K HN 0.373 nan 8.250 nan 0.000 0.440 405 P HA -0.096 nan 4.420 nan 0.000 0.220 405 P C 1.057 178.354 177.300 -0.005 0.000 1.148 405 P CA 1.243 64.336 63.100 -0.012 0.000 0.803 405 P CB -0.003 31.680 31.700 -0.028 0.000 0.782 406 I N -0.349 120.217 120.570 -0.005 0.000 2.286 406 I HA -0.171 3.998 4.170 -0.001 0.000 0.245 406 I C 2.120 178.252 176.117 0.026 0.000 1.104 406 I CA 1.379 62.686 61.300 0.010 0.000 1.397 406 I CB -0.545 37.457 38.000 0.003 0.000 1.072 406 I HN -0.005 nan 8.210 nan 0.000 0.417 407 E N 0.648 120.860 120.200 0.020 0.000 2.208 407 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 407 E C 1.427 178.047 176.600 0.033 0.000 0.988 407 E CA 0.794 57.211 56.400 0.028 0.000 0.828 407 E CB 0.006 29.719 29.700 0.022 0.000 0.763 407 E HN 0.444 nan 8.360 nan 0.000 0.478 408 D N 0.807 121.222 120.400 0.026 0.000 2.149 408 D HA -0.088 4.552 4.640 -0.001 0.000 0.201 408 D C 1.962 178.283 176.300 0.035 0.000 0.972 408 D CA 0.745 54.761 54.000 0.026 0.000 0.835 408 D CB -0.041 40.769 40.800 0.016 0.000 0.966 408 D HN 0.197 nan 8.370 nan 0.000 0.476 409 I N 0.620 121.213 120.570 0.039 0.000 2.163 409 I HA -0.255 3.915 4.170 -0.001 0.000 0.240 409 I C 2.611 178.767 176.117 0.066 0.000 1.081 409 I CA 0.978 62.309 61.300 0.052 0.000 1.353 409 I CB -0.306 37.731 38.000 0.062 0.000 1.054 409 I HN -0.026 nan 8.210 nan 0.000 0.407 410 Q N 0.716 120.556 119.800 0.068 0.000 2.096 410 Q HA -0.301 4.038 4.340 -0.001 0.000 0.204 410 Q C 2.002 178.056 176.000 0.089 0.000 0.982 410 Q CA 2.051 57.902 55.803 0.080 0.000 0.850 410 Q CB -0.162 28.619 28.738 0.072 0.000 0.901 410 Q HN 0.470 nan 8.270 nan 0.000 0.422 411 D N -0.114 120.331 120.400 0.075 0.000 2.123 411 D HA -0.193 4.446 4.640 -0.001 0.000 0.196 411 D C 1.302 177.647 176.300 0.075 0.000 0.992 411 D CA 1.241 55.286 54.000 0.076 0.000 0.833 411 D CB -0.025 40.809 40.800 0.057 0.000 0.954 411 D HN 0.275 nan 8.370 nan 0.000 0.455 412 N N 0.588 119.326 118.700 0.064 0.000 2.084 412 N HA -0.119 4.621 4.740 -0.001 0.000 0.190 412 N C 2.232 177.788 175.510 0.077 0.000 1.030 412 N CA 0.559 53.644 53.050 0.058 0.000 0.849 412 N CB -0.672 37.844 38.487 0.048 0.000 1.012 412 N HN 0.335 nan 8.380 nan 0.000 0.423 413 L N 0.629 121.909 121.223 0.095 0.000 2.042 413 L HA -0.128 4.211 4.340 -0.001 0.000 0.210 413 L C 2.273 179.234 176.870 0.153 0.000 1.076 413 L CA 0.865 55.778 54.840 0.122 0.000 0.749 413 L CB -0.486 41.648 42.059 0.126 0.000 0.893 413 L HN 0.117 nan 8.230 nan 0.000 0.432 414 L N -0.968 120.358 121.223 0.171 0.000 2.027 414 L HA -0.224 4.115 4.340 -0.001 0.000 0.206 414 L C 2.755 179.709 176.870 0.139 0.000 1.074 414 L CA 1.236 56.229 54.840 0.255 0.000 0.745 414 L CB -0.518 41.711 42.059 0.283 0.000 0.898 414 L HN 0.308 nan 8.230 nan 0.000 0.433 415 Q N -0.338 119.504 119.800 0.070 0.000 2.112 415 Q HA -0.265 4.074 4.340 -0.001 0.000 0.206 415 Q C 2.379 178.359 176.000 -0.034 0.000 0.987 415 Q CA 1.881 57.678 55.803 -0.010 0.000 0.858 415 Q CB -0.276 28.468 28.738 0.010 0.000 0.905 415 Q HN 0.595 nan 8.270 nan 0.000 0.420 416 A N 0.523 123.358 122.820 0.024 0.000 1.898 416 A HA -0.159 4.160 4.320 -0.001 0.000 0.216 416 A C 1.996 179.596 177.584 0.026 0.000 1.181 416 A CA 1.089 53.144 52.037 0.030 0.000 0.620 416 A CB -0.514 18.528 19.000 0.070 0.000 0.819 416 A HN 0.351 nan 8.150 nan 0.000 0.442 417 L N 0.059 121.326 121.223 0.074 0.000 2.027 417 L HA -0.101 4.239 4.340 -0.001 0.000 0.206 417 L C 2.253 179.101 176.870 -0.036 0.000 1.074 417 L CA 2.631 57.544 54.840 0.123 0.000 0.745 417 L CB -0.683 41.569 42.059 0.323 0.000 0.898 417 L HN 0.592 nan 8.230 nan 0.000 0.433 418 E N -0.696 119.300 120.200 -0.341 0.000 2.086 418 E HA -0.315 4.034 4.350 -0.001 0.000 0.200 418 E C 2.178 178.592 176.600 -0.310 0.000 1.012 418 E CA 2.069 58.026 56.400 -0.739 0.000 0.812 418 E CB -0.320 28.835 29.700 -0.909 0.000 0.743 418 E HN 0.443 nan 8.360 nan 0.000 0.453 419 L N 0.963 122.077 121.223 -0.182 0.000 2.056 419 L HA -0.165 4.175 4.340 -0.001 0.000 0.207 419 L C 2.463 179.294 176.870 -0.065 0.000 1.078 419 L CA 1.996 56.774 54.840 -0.104 0.000 0.749 419 L CB -0.644 41.374 42.059 -0.069 0.000 0.901 419 L HN 0.176 nan 8.230 nan 0.000 0.433 420 Q N -0.364 119.412 119.800 -0.041 0.000 2.096 420 Q HA -0.195 4.144 4.340 -0.001 0.000 0.204 420 Q C 2.047 178.042 176.000 -0.009 0.000 0.982 420 Q CA 2.207 57.996 55.803 -0.024 0.000 0.850 420 Q CB -0.489 28.250 28.738 0.003 0.000 0.901 420 Q HN 0.608 nan 8.270 nan 0.000 0.422 421 L N -0.193 121.046 121.223 0.027 0.000 2.072 421 L HA -0.116 4.223 4.340 -0.001 0.000 0.205 421 L C 2.415 179.324 176.870 0.065 0.000 1.079 421 L CA 1.344 56.248 54.840 0.107 0.000 0.752 421 L CB -0.416 41.715 42.059 0.119 0.000 0.906 421 L HN 0.193 nan 8.230 nan 0.000 0.436 422 K N 0.180 120.576 120.400 -0.006 0.000 2.097 422 K HA -0.126 4.194 4.320 -0.001 0.000 0.206 422 K C 2.081 178.666 176.600 -0.026 0.000 1.049 422 K CA 1.127 57.404 56.287 -0.017 0.000 0.933 422 K CB -0.093 32.378 32.500 -0.049 0.000 0.717 422 K HN 0.281 nan 8.250 nan 0.000 0.442 423 L N 0.551 121.747 121.223 -0.045 0.000 2.095 423 L HA -0.104 4.236 4.340 -0.001 0.000 0.204 423 L C 2.181 178.986 176.870 -0.108 0.000 1.080 423 L CA 0.795 55.596 54.840 -0.064 0.000 0.759 423 L CB -0.308 41.714 42.059 -0.062 0.000 0.914 423 L HN 0.171 nan 8.230 nan 0.000 0.439 424 N N -0.942 117.662 118.700 -0.160 0.000 2.376 424 N HA -0.105 4.635 4.740 -0.001 0.000 0.177 424 N C 0.665 175.849 175.510 -0.544 0.000 1.024 424 N CA 0.940 53.777 53.050 -0.355 0.000 0.893 424 N CB 0.281 38.505 38.487 -0.437 0.000 0.980 424 N HN 0.265 nan 8.380 nan 0.000 0.439 425 H N -0.662 118.377 119.070 -0.053 0.000 2.471 425 H HA 0.251 4.807 4.556 -0.001 0.000 0.234 425 H C -1.762 173.542 175.328 -0.040 0.000 1.388 425 H CA -1.262 54.756 56.048 -0.049 0.000 1.198 425 H CB 1.177 30.905 29.762 -0.057 0.000 1.714 425 H HN 0.303 nan 8.280 nan 0.000 0.536 426 P HA -0.196 nan 4.420 nan 0.000 0.219 426 P C 1.414 178.725 177.300 0.018 0.000 1.146 426 P CA 1.302 64.407 63.100 0.008 0.000 0.808 426 P CB 0.484 32.175 31.700 -0.015 0.000 0.779 427 E N -0.085 120.130 120.200 0.025 0.000 2.318 427 E HA -0.014 4.336 4.350 -0.001 0.000 0.193 427 E C 0.653 177.262 176.600 0.015 0.000 0.998 427 E CA 0.308 56.717 56.400 0.015 0.000 0.859 427 E CB -0.674 29.032 29.700 0.010 0.000 0.812 427 E HN -0.001 nan 8.360 nan 0.000 0.492 428 S N 1.513 117.231 115.700 0.029 0.000 2.701 428 S HA 0.152 4.621 4.470 -0.001 0.000 0.317 428 S C -0.217 174.381 174.600 -0.005 0.000 1.149 428 S CA -0.254 57.944 58.200 -0.003 0.000 1.052 428 S CB -0.288 62.891 63.200 -0.036 0.000 1.257 428 S HN 0.250 nan 8.310 nan 0.000 0.532 429 S N 3.568 119.265 115.700 -0.006 0.000 2.533 429 S HA 0.112 4.582 4.470 -0.001 0.000 0.282 429 S C 0.467 175.069 174.600 0.004 0.000 1.304 429 S CA 0.054 58.255 58.200 0.003 0.000 1.063 429 S CB 0.033 63.234 63.200 0.001 0.000 0.881 429 S HN 0.812 nan 8.310 nan 0.000 0.493 430 Q N 1.489 121.307 119.800 0.029 0.000 2.480 430 Q HA -0.205 4.135 4.340 -0.001 0.000 0.265 430 Q C 0.589 176.607 176.000 0.029 0.000 1.072 430 Q CA 0.649 56.480 55.803 0.047 0.000 1.018 430 Q CB -2.230 26.523 28.738 0.025 0.000 1.433 430 Q HN 0.744 nan 8.270 nan 0.000 0.513 431 L N -0.416 120.818 121.223 0.017 0.000 2.042 431 L HA -0.125 4.215 4.340 -0.001 0.000 0.210 431 L C 1.883 178.762 176.870 0.014 0.000 1.076 431 L CA 2.358 57.175 54.840 -0.038 0.000 0.749 431 L CB -0.670 41.339 42.059 -0.082 0.000 0.893 431 L HN 0.351 nan 8.230 nan 0.000 0.432 432 F N 0.562 120.476 119.950 -0.061 0.000 2.025 432 F HA -0.306 4.220 4.527 -0.001 0.000 0.297 432 F C 2.401 178.192 175.800 -0.015 0.000 1.132 432 F CA 2.053 60.036 58.000 -0.028 0.000 1.191 432 F CB -1.094 37.908 39.000 0.003 0.000 0.963 432 F HN 0.174 nan 8.300 nan 0.000 0.481 433 A N -0.027 122.761 122.820 -0.052 0.000 1.917 433 A HA -0.273 4.046 4.320 -0.001 0.000 0.219 433 A C 2.275 179.785 177.584 -0.122 0.000 1.182 433 A CA 2.259 54.214 52.037 -0.137 0.000 0.633 433 A CB -0.832 18.157 19.000 -0.017 0.000 0.819 433 A HN 0.530 nan 8.150 nan 0.000 0.448 434 K N -1.101 119.247 120.400 -0.086 0.000 2.057 434 K HA -0.094 4.226 4.320 -0.001 0.000 0.207 434 K C 1.933 178.461 176.600 -0.120 0.000 1.049 434 K CA 1.272 57.504 56.287 -0.091 0.000 0.931 434 K CB -0.367 32.072 32.500 -0.102 0.000 0.714 434 K HN 0.369 nan 8.250 nan 0.000 0.440 435 L N 1.611 122.728 121.223 -0.177 0.000 1.989 435 L HA -0.183 4.157 4.340 -0.001 0.000 0.211 435 L C 1.862 178.657 176.870 -0.124 0.000 1.071 435 L CA 1.674 56.365 54.840 -0.247 0.000 0.749 435 L CB -0.491 41.365 42.059 -0.338 0.000 0.890 435 L HN 0.149 nan 8.230 nan 0.000 0.431 436 L N -1.191 119.949 121.223 -0.138 0.000 2.083 436 L HA -0.233 4.106 4.340 -0.001 0.000 0.209 436 L C 2.590 179.482 176.870 0.037 0.000 1.083 436 L CA 1.191 56.013 54.840 -0.030 0.000 0.752 436 L CB -0.722 41.213 42.059 -0.207 0.000 0.899 436 L HN 0.400 nan 8.230 nan 0.000 0.433 437 Q N 0.034 119.832 119.800 -0.004 0.000 2.181 437 Q HA -0.188 4.151 4.340 -0.001 0.000 0.205 437 Q C 2.051 178.115 176.000 0.106 0.000 0.980 437 Q CA 1.004 56.829 55.803 0.036 0.000 0.862 437 Q CB -0.042 28.702 28.738 0.009 0.000 0.905 437 Q HN 0.336 nan 8.270 nan 0.000 0.429 438 K N 0.482 120.971 120.400 0.148 0.000 2.281 438 K HA -0.088 4.231 4.320 -0.001 0.000 0.203 438 K C 1.729 178.536 176.600 0.345 0.000 1.046 438 K CA 0.996 57.458 56.287 0.292 0.000 0.938 438 K CB -0.224 32.513 32.500 0.395 0.000 0.737 438 K HN 0.354 nan 8.250 nan 0.000 0.458 439 M N 0.344 120.120 119.600 0.294 0.000 2.346 439 M HA -0.139 4.340 4.480 -0.001 0.000 0.263 439 M C 1.657 178.042 176.300 0.141 0.000 1.064 439 M CA 1.332 56.773 55.300 0.236 0.000 1.083 439 M CB -0.400 32.318 32.600 0.197 0.000 1.399 439 M HN 0.055 nan 8.290 nan 0.000 0.435 440 T N 0.001 114.631 114.554 0.127 0.000 2.812 440 T HA -0.121 4.228 4.350 -0.001 0.000 0.264 440 T C 0.981 175.726 174.700 0.075 0.000 1.042 440 T CA 1.572 63.721 62.100 0.082 0.000 1.140 440 T CB -0.377 68.533 68.868 0.071 0.000 0.870 440 T HN 0.437 nan 8.240 nan 0.000 0.445 441 D N 0.937 121.418 120.400 0.134 0.000 2.219 441 D HA 0.037 4.677 4.640 -0.001 0.000 0.205 441 D C 1.933 178.200 176.300 -0.055 0.000 0.970 441 D CA 0.489 54.565 54.000 0.126 0.000 0.851 441 D CB -0.219 40.803 40.800 0.370 0.000 0.943 441 D HN 0.266 nan 8.370 nan 0.000 0.488 442 L N 0.272 121.440 121.223 -0.091 0.000 2.072 442 L HA -0.051 4.288 4.340 -0.001 0.000 0.205 442 L C 2.388 179.213 176.870 -0.075 0.000 1.079 442 L CA 0.967 55.683 54.840 -0.206 0.000 0.752 442 L CB -0.192 41.801 42.059 -0.110 0.000 0.906 442 L HN 0.000 nan 8.230 nan 0.000 0.436 443 R N -0.465 120.023 120.500 -0.020 0.000 2.148 443 R HA -0.187 4.152 4.340 -0.001 0.000 0.227 443 R C 2.176 178.440 176.300 -0.060 0.000 1.103 443 R CA 0.992 57.081 56.100 -0.018 0.000 0.983 443 R CB -0.152 30.130 30.300 -0.031 0.000 0.874 443 R HN 0.293 nan 8.270 nan 0.000 0.451 444 Q N 1.083 120.847 119.800 -0.059 0.000 2.096 444 Q HA -0.004 4.336 4.340 -0.001 0.000 0.197 444 Q C 1.920 177.879 176.000 -0.068 0.000 0.964 444 Q CA 1.197 56.963 55.803 -0.061 0.000 0.838 444 Q CB -0.050 28.665 28.738 -0.038 0.000 0.906 444 Q HN 0.275 nan 8.270 nan 0.000 0.444 445 I N -0.515 119.989 120.570 -0.111 0.000 2.151 445 I HA -0.315 3.855 4.170 -0.001 0.000 0.243 445 I C 2.026 178.086 176.117 -0.095 0.000 1.080 445 I CA 1.101 62.293 61.300 -0.179 0.000 1.339 445 I CB -0.520 37.251 38.000 -0.382 0.000 1.039 445 I HN 0.070 nan 8.210 nan 0.000 0.409 446 V N 0.742 120.661 119.914 0.008 0.000 2.252 446 V HA -0.329 3.790 4.120 -0.001 0.000 0.249 446 V C 2.534 178.688 176.094 0.100 0.000 1.056 446 V CA 2.663 65.040 62.300 0.129 0.000 1.022 446 V CB -1.046 30.887 31.823 0.182 0.000 0.641 446 V HN 0.493 nan 8.190 nan 0.000 0.445 447 T N -0.370 114.195 114.554 0.018 0.000 2.622 447 T HA -0.261 4.088 4.350 -0.001 0.000 0.266 447 T C 1.813 176.516 174.700 0.004 0.000 1.047 447 T CA 2.006 64.101 62.100 -0.008 0.000 1.159 447 T CB -0.347 68.480 68.868 -0.069 0.000 0.863 447 T HN 0.603 nan 8.240 nan 0.000 0.422 448 E N -0.256 119.938 120.200 -0.012 0.000 2.118 448 E HA -0.200 4.149 4.350 -0.001 0.000 0.195 448 E C 2.096 178.688 176.600 -0.014 0.000 0.992 448 E CA 1.276 57.656 56.400 -0.032 0.000 0.804 448 E CB -0.196 29.475 29.700 -0.049 0.000 0.741 448 E HN 0.615 nan 8.360 nan 0.000 0.458 449 H N 0.031 119.077 119.070 -0.040 0.000 2.321 449 H HA -0.098 4.457 4.556 -0.001 0.000 0.300 449 H C 2.006 177.321 175.328 -0.021 0.000 1.087 449 H CA 1.624 57.688 56.048 0.026 0.000 1.319 449 H CB 0.031 29.810 29.762 0.030 0.000 1.379 449 H HN -0.053 nan 8.280 nan 0.000 0.501 450 V N 0.596 120.554 119.914 0.073 0.000 2.392 450 V HA -0.291 3.829 4.120 -0.001 0.000 0.249 450 V C 2.263 178.308 176.094 -0.082 0.000 1.059 450 V CA 2.175 64.437 62.300 -0.063 0.000 1.051 450 V CB -0.500 31.336 31.823 0.021 0.000 0.658 450 V HN 0.545 nan 8.190 nan 0.000 0.455 451 Q N -0.766 118.996 119.800 -0.064 0.000 2.124 451 Q HA -0.153 4.187 4.340 -0.001 0.000 0.202 451 Q C 2.268 178.182 176.000 -0.143 0.000 0.977 451 Q CA 1.432 57.181 55.803 -0.090 0.000 0.850 451 Q CB -0.180 28.508 28.738 -0.084 0.000 0.901 451 Q HN 0.560 nan 8.270 nan 0.000 0.429 452 L N -0.290 120.818 121.223 -0.191 0.000 2.056 452 L HA -0.211 4.129 4.340 -0.001 0.000 0.207 452 L C 2.001 178.767 176.870 -0.174 0.000 1.078 452 L CA 0.549 55.207 54.840 -0.304 0.000 0.749 452 L CB -0.328 41.378 42.059 -0.588 0.000 0.901 452 L HN 0.234 nan 8.230 nan 0.000 0.433 453 L N -0.609 120.568 121.223 -0.077 0.000 2.042 453 L HA -0.255 4.085 4.340 -0.001 0.000 0.210 453 L C 2.604 179.424 176.870 -0.082 0.000 1.076 453 L CA 1.568 56.377 54.840 -0.051 0.000 0.749 453 L CB -1.041 40.935 42.059 -0.139 0.000 0.893 453 L HN 0.231 nan 8.230 nan 0.000 0.432 454 Q N -0.817 118.927 119.800 -0.095 0.000 2.118 454 Q HA -0.213 4.126 4.340 -0.001 0.000 0.211 454 Q C 2.332 178.280 176.000 -0.085 0.000 0.998 454 Q CA 2.115 57.873 55.803 -0.074 0.000 0.872 454 Q CB -0.434 28.262 28.738 -0.070 0.000 0.925 454 Q HN 0.338 nan 8.270 nan 0.000 0.414 455 V N 0.074 119.913 119.914 -0.126 0.000 2.358 455 V HA -0.233 3.887 4.120 -0.001 0.000 0.246 455 V C 2.016 178.019 176.094 -0.150 0.000 1.047 455 V CA 1.393 63.605 62.300 -0.147 0.000 1.035 455 V CB -0.521 31.177 31.823 -0.207 0.000 0.658 455 V HN 0.376 nan 8.190 nan 0.000 0.452 456 I N 0.164 120.625 120.570 -0.182 0.000 2.142 456 I HA -0.248 3.922 4.170 -0.001 0.000 0.240 456 I C 2.424 178.493 176.117 -0.080 0.000 1.078 456 I CA 1.706 62.895 61.300 -0.185 0.000 1.343 456 I CB -1.436 36.405 38.000 -0.266 0.000 1.046 456 I HN 0.349 nan 8.210 nan 0.000 0.405 457 K N 1.413 121.785 120.400 -0.046 0.000 2.173 457 K HA -0.218 4.101 4.320 -0.001 0.000 0.207 457 K C 1.911 178.503 176.600 -0.014 0.000 1.046 457 K CA 1.647 57.929 56.287 -0.009 0.000 0.929 457 K CB 0.087 32.586 32.500 -0.002 0.000 0.720 457 K HN 0.366 nan 8.250 nan 0.000 0.453 458 K N -1.405 118.975 120.400 -0.033 0.000 2.334 458 K HA -0.018 4.301 4.320 -0.001 0.000 0.195 458 K C 1.875 178.458 176.600 -0.028 0.000 1.045 458 K CA 0.970 57.240 56.287 -0.028 0.000 1.004 458 K CB 0.367 32.846 32.500 -0.036 0.000 0.837 458 K HN 0.061 nan 8.250 nan 0.000 0.510 459 T N 0.289 114.819 114.554 -0.040 0.000 3.040 459 T HA 0.037 4.387 4.350 -0.001 0.000 0.252 459 T C 0.198 174.896 174.700 -0.004 0.000 1.064 459 T CA 0.462 62.544 62.100 -0.029 0.000 1.110 459 T CB 0.343 69.181 68.868 -0.050 0.000 0.921 459 T HN -0.066 nan 8.240 nan 0.000 0.480 460 E N 2.350 122.551 120.200 0.001 0.000 2.969 460 E HA 0.192 4.541 4.350 -0.001 0.000 0.213 460 E C 0.844 177.463 176.600 0.030 0.000 1.107 460 E CA -0.075 56.343 56.400 0.029 0.000 1.007 460 E CB 0.826 30.561 29.700 0.058 0.000 1.326 460 E HN 0.543 nan 8.360 nan 0.000 0.432 461 T N -2.067 112.501 114.554 0.023 0.000 3.113 461 T HA -0.124 4.225 4.350 -0.001 0.000 0.263 461 T C 0.958 175.676 174.700 0.031 0.000 1.143 461 T CA 0.760 62.874 62.100 0.023 0.000 1.090 461 T CB -0.001 68.876 68.868 0.015 0.000 0.922 461 T HN 0.133 nan 8.240 nan 0.000 0.521 462 D N -0.140 120.281 120.400 0.035 0.000 2.350 462 D HA 0.149 4.788 4.640 -0.001 0.000 0.213 462 D C 0.642 176.974 176.300 0.053 0.000 1.031 462 D CA -0.113 53.910 54.000 0.037 0.000 0.861 462 D CB -0.200 40.618 40.800 0.031 0.000 0.926 462 D HN 0.390 nan 8.370 nan 0.000 0.520 463 M N -0.003 119.639 119.600 0.069 0.000 2.528 463 M HA 0.417 4.897 4.480 -0.001 0.000 0.318 463 M C -0.519 175.844 176.300 0.105 0.000 1.195 463 M CA -0.463 54.899 55.300 0.102 0.000 1.000 463 M CB 2.142 34.825 32.600 0.138 0.000 1.615 463 M HN -0.174 nan 8.290 nan 0.000 0.469 464 S N 1.069 116.845 115.700 0.128 0.000 2.570 464 S HA 0.578 5.047 4.470 -0.001 0.000 0.270 464 S C -1.395 173.300 174.600 0.157 0.000 1.149 464 S CA -0.712 57.562 58.200 0.123 0.000 0.837 464 S CB 1.441 64.689 63.200 0.080 0.000 1.124 464 S HN 0.466 nan 8.310 nan 0.000 0.465 465 L N 3.404 124.725 121.223 0.163 0.000 2.467 465 L HA 0.317 4.656 4.340 -0.001 0.000 0.270 465 L C 0.854 177.825 176.870 0.168 0.000 1.205 465 L CA 0.300 55.253 54.840 0.189 0.000 0.828 465 L CB 0.118 42.304 42.059 0.212 0.000 1.101 465 L HN 0.716 nan 8.230 nan 0.000 0.479 466 H N 4.536 123.661 119.070 0.092 0.000 2.848 466 H HA 0.053 4.609 4.556 -0.001 0.000 0.341 466 H C -1.806 173.559 175.328 0.062 0.000 1.060 466 H CA -1.268 54.822 56.048 0.070 0.000 1.444 466 H CB 1.207 31.005 29.762 0.059 0.000 1.446 466 H HN 0.386 nan 8.280 nan 0.000 0.583 467 P HA -0.200 nan 4.420 nan 0.000 0.216 467 P C 1.777 179.172 177.300 0.159 0.000 1.150 467 P CA 0.724 63.851 63.100 0.045 0.000 0.843 467 P CB 0.208 31.867 31.700 -0.068 0.000 0.787 468 L N -0.975 120.461 121.223 0.354 0.000 2.042 468 L HA -0.154 4.185 4.340 -0.001 0.000 0.210 468 L C 2.125 179.032 176.870 0.061 0.000 1.076 468 L CA 1.854 56.796 54.840 0.170 0.000 0.749 468 L CB -1.315 40.805 42.059 0.102 0.000 0.893 468 L HN -0.104 nan 8.230 nan 0.000 0.432 469 L N -1.375 119.916 121.223 0.113 0.000 2.109 469 L HA -0.155 4.184 4.340 -0.001 0.000 0.207 469 L C 2.610 179.572 176.870 0.154 0.000 1.086 469 L CA 0.860 55.739 54.840 0.065 0.000 0.760 469 L CB -0.637 41.525 42.059 0.172 0.000 0.910 469 L HN 0.349 nan 8.230 nan 0.000 0.437 470 Q N -0.131 119.783 119.800 0.189 0.000 2.096 470 Q HA -0.230 4.109 4.340 -0.001 0.000 0.204 470 Q C 2.159 178.225 176.000 0.110 0.000 0.982 470 Q CA 1.322 57.232 55.803 0.178 0.000 0.850 470 Q CB -0.077 28.737 28.738 0.127 0.000 0.901 470 Q HN 0.392 nan 8.270 nan 0.000 0.422 471 E N 0.657 120.888 120.200 0.052 0.000 2.106 471 E HA -0.103 4.246 4.350 -0.001 0.000 0.192 471 E C 1.960 178.532 176.600 -0.048 0.000 0.984 471 E CA 0.672 57.077 56.400 0.008 0.000 0.806 471 E CB -0.125 29.575 29.700 -0.001 0.000 0.750 471 E HN 0.392 nan 8.360 nan 0.000 0.458 472 I N -0.107 120.393 120.570 -0.117 0.000 2.179 472 I HA -0.288 3.881 4.170 -0.001 0.000 0.242 472 I C 1.943 177.920 176.117 -0.235 0.000 1.088 472 I CA 1.119 62.268 61.300 -0.251 0.000 1.357 472 I CB -0.288 37.466 38.000 -0.410 0.000 1.051 472 I HN 0.090 nan 8.210 nan 0.000 0.409 473 Y N 0.777 121.081 120.300 0.006 0.000 2.457 473 Y HA 0.025 4.574 4.550 -0.001 0.000 0.292 473 Y C 1.370 177.263 175.900 -0.011 0.000 1.125 473 Y CA 0.171 58.275 58.100 0.007 0.000 1.254 473 Y CB -0.425 38.067 38.460 0.053 0.000 1.012 473 Y HN 0.002 nan 8.280 nan 0.000 0.555 474 K N 1.848 122.318 120.400 0.115 0.000 2.436 474 K HA -0.102 4.217 4.320 -0.001 0.000 0.282 474 K C -0.301 176.319 176.600 0.033 0.000 1.044 474 K CA 0.480 56.810 56.287 0.071 0.000 1.028 474 K CB -0.022 32.507 32.500 0.048 0.000 0.919 474 K HN 0.310 nan 8.250 nan 0.000 0.474 475 D N 1.827 122.257 120.400 0.050 0.000 2.837 475 D HA -0.226 4.413 4.640 -0.001 0.000 0.230 475 D C -0.359 175.958 176.300 0.030 0.000 1.152 475 D CA 0.679 54.706 54.000 0.045 0.000 0.736 475 D CB -0.495 40.328 40.800 0.037 0.000 1.084 475 D HN 0.433 nan 8.370 nan 0.000 0.429 476 L N 0.932 122.167 121.223 0.021 0.000 2.315 476 L HA 0.172 4.512 4.340 -0.001 0.000 0.283 476 L C 0.666 177.619 176.870 0.137 0.000 1.089 476 L CA 0.084 54.889 54.840 -0.059 0.000 0.833 476 L CB -0.368 41.668 42.059 -0.038 0.000 1.170 476 L HN 0.191 nan 8.230 nan 0.000 0.442 477 Y N 0.000 120.423 120.300 0.205 0.000 2.660 477 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 477 Y CA 0.000 58.208 58.100 0.179 0.000 1.940 477 Y CB 0.000 38.559 38.460 0.165 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758