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 2vv3_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKXXDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIXXXX XXXXXXXXXE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTXXXXXXX PLLQEIYK 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.598 176.600 -0.003 0.000 1.382 207 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 207 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 208 S N 0.757 116.454 115.700 -0.005 0.000 2.522 208 S HA 0.107 4.579 4.470 0.004 0.000 0.227 208 S C 1.774 176.373 174.600 -0.003 0.000 0.986 208 S CA 1.092 59.287 58.200 -0.008 0.000 0.929 208 S CB -0.096 63.097 63.200 -0.012 0.000 0.769 208 S HN 0.492 nan 8.310 nan 0.000 0.529 209 A N 2.069 124.889 122.820 -0.000 0.000 1.972 209 A HA -0.128 4.194 4.320 0.004 0.000 0.219 209 A C 1.936 179.525 177.584 0.009 0.000 1.169 209 A CA 1.770 53.810 52.037 0.004 0.000 0.635 209 A CB -0.957 18.046 19.000 0.005 0.000 0.810 209 A HN 0.587 nan 8.150 nan 0.000 0.446 210 D N -0.502 119.902 120.400 0.006 0.000 2.183 210 D HA -0.039 4.603 4.640 0.004 0.000 0.203 210 D C 1.834 178.140 176.300 0.010 0.000 0.969 210 D CA 0.820 54.824 54.000 0.007 0.000 0.842 210 D CB -0.121 40.680 40.800 0.002 0.000 0.957 210 D HN 0.432 nan 8.370 nan 0.000 0.484 211 L N -0.105 121.122 121.223 0.007 0.000 2.027 211 L HA -0.063 4.280 4.340 0.004 0.000 0.206 211 L C 2.612 179.495 176.870 0.021 0.000 1.074 211 L CA 0.702 55.548 54.840 0.010 0.000 0.745 211 L CB -0.441 41.616 42.059 -0.003 0.000 0.898 211 L HN 0.012 nan 8.230 nan 0.000 0.433 212 R N 0.486 120.995 120.500 0.016 0.000 2.081 212 R HA -0.103 4.239 4.340 0.004 0.000 0.235 212 R C 2.331 178.658 176.300 0.044 0.000 1.131 212 R CA 1.487 57.600 56.100 0.021 0.000 0.960 212 R CB -1.018 29.288 30.300 0.010 0.000 0.856 212 R HN 0.358 nan 8.270 nan 0.000 0.436 213 A N 1.418 124.264 122.820 0.043 0.000 1.908 213 A HA -0.164 4.158 4.320 0.004 0.000 0.218 213 A C 2.199 179.838 177.584 0.091 0.000 1.181 213 A CA 1.317 53.391 52.037 0.062 0.000 0.627 213 A CB -0.551 18.473 19.000 0.040 0.000 0.818 213 A HN 0.222 nan 8.150 nan 0.000 0.445 214 L N -0.411 120.850 121.223 0.062 0.000 2.093 214 L HA -0.004 4.339 4.340 0.004 0.000 0.208 214 L C 2.617 179.569 176.870 0.136 0.000 1.085 214 L CA 2.044 56.925 54.840 0.068 0.000 0.755 214 L CB -0.937 41.142 42.059 0.034 0.000 0.904 214 L HN 0.352 nan 8.230 nan 0.000 0.435 215 A N -0.596 122.292 122.820 0.114 0.000 1.845 215 A HA -0.206 4.116 4.320 0.004 0.000 0.215 215 A C 2.406 180.097 177.584 0.178 0.000 1.195 215 A CA 1.756 53.870 52.037 0.128 0.000 0.616 215 A CB -0.703 18.340 19.000 0.071 0.000 0.832 215 A HN 0.357 nan 8.150 nan 0.000 0.443 216 K N -0.700 119.792 120.400 0.153 0.000 2.074 216 K HA -0.243 4.080 4.320 0.004 0.000 0.209 216 K C 2.035 178.781 176.600 0.243 0.000 1.048 216 K CA 1.963 58.361 56.287 0.185 0.000 0.926 216 K CB -0.608 31.971 32.500 0.131 0.000 0.713 216 K HN 0.746 nan 8.250 nan 0.000 0.444 217 H N 0.732 119.879 119.070 0.128 0.000 2.319 217 H HA -0.101 4.457 4.556 0.004 0.000 0.299 217 H C 2.179 177.597 175.328 0.149 0.000 1.092 217 H CA 1.760 57.876 56.048 0.113 0.000 1.302 217 H CB -0.090 29.715 29.762 0.072 0.000 1.373 217 H HN 0.137 nan 8.280 nan 0.000 0.497 218 L N -0.370 121.069 121.223 0.359 0.000 2.141 218 L HA -0.185 4.157 4.340 0.004 0.000 0.209 218 L C 2.623 179.734 176.870 0.403 0.000 1.094 218 L CA 1.112 56.180 54.840 0.379 0.000 0.763 218 L CB -0.615 41.661 42.059 0.362 0.000 0.908 218 L HN 0.237 nan 8.230 nan 0.000 0.437 219 Y N 1.110 121.525 120.300 0.191 0.000 2.181 219 Y HA -0.271 4.281 4.550 0.004 0.000 0.288 219 Y C 2.290 178.305 175.900 0.193 0.000 1.146 219 Y CA 1.632 59.821 58.100 0.148 0.000 1.164 219 Y CB -0.240 38.263 38.460 0.070 0.000 0.982 219 Y HN 0.219 nan 8.280 nan 0.000 0.515 220 D N -0.839 119.586 120.400 0.042 0.000 2.097 220 D HA -0.200 4.442 4.640 0.004 0.000 0.195 220 D C 2.379 178.644 176.300 -0.059 0.000 0.989 220 D CA 1.706 55.656 54.000 -0.082 0.000 0.827 220 D CB -0.617 40.156 40.800 -0.046 0.000 0.966 220 D HN 0.365 nan 8.370 nan 0.000 0.456 221 S N -0.603 115.098 115.700 0.001 0.000 2.399 221 S HA -0.208 4.264 4.470 0.004 0.000 0.231 221 S C 1.988 176.721 174.600 0.223 0.000 1.022 221 S CA 0.750 58.987 58.200 0.063 0.000 0.983 221 S CB -0.351 62.874 63.200 0.041 0.000 0.803 221 S HN 0.332 nan 8.310 nan 0.000 0.480 222 Y N 1.486 121.900 120.300 0.189 0.000 2.200 222 Y HA -0.013 4.539 4.550 0.004 0.000 0.290 222 Y C 1.925 177.827 175.900 0.004 0.000 1.137 222 Y CA 1.416 59.563 58.100 0.079 0.000 1.163 222 Y CB -0.350 38.144 38.460 0.057 0.000 0.988 222 Y HN 0.221 nan 8.280 nan 0.000 0.518 223 I N 1.252 121.857 120.570 0.058 0.000 2.361 223 I HA -0.269 3.903 4.170 0.004 0.000 0.251 223 I C 2.328 178.381 176.117 -0.107 0.000 1.133 223 I CA 1.643 62.894 61.300 -0.083 0.000 1.413 223 I CB -1.082 36.770 38.000 -0.247 0.000 1.073 223 I HN 0.369 nan 8.210 nan 0.000 0.424 224 K N 0.240 120.574 120.400 -0.110 0.000 2.128 224 K HA -0.030 4.292 4.320 0.004 0.000 0.202 224 K C 2.138 178.625 176.600 -0.189 0.000 1.050 224 K CA 1.040 57.256 56.287 -0.119 0.000 0.966 224 K CB 0.220 32.664 32.500 -0.094 0.000 0.759 224 K HN 0.061 nan 8.250 nan 0.000 0.454 225 S N 0.196 115.714 115.700 -0.304 0.000 2.406 225 S HA 0.048 4.520 4.470 0.004 0.000 0.228 225 S C -0.073 174.087 174.600 -0.732 0.000 1.020 225 S CA 0.596 58.465 58.200 -0.552 0.000 0.965 225 S CB -0.039 62.713 63.200 -0.746 0.000 0.798 225 S HN 0.158 nan 8.310 nan 0.000 0.488 226 F N 2.036 121.807 119.950 -0.298 0.000 2.375 226 F HA 0.392 4.921 4.527 0.003 0.000 0.361 226 F C -1.393 174.269 175.800 -0.229 0.000 1.117 226 F CA -2.736 55.068 58.000 -0.327 0.000 1.037 226 F CB 0.936 39.589 39.000 -0.578 0.000 1.192 226 F HN -0.077 nan 8.300 nan 0.000 0.452 227 P HA -0.174 nan 4.420 nan 0.000 0.205 227 P C 0.553 177.862 177.300 0.015 0.000 1.193 227 P CA 0.880 63.979 63.100 -0.002 0.000 0.929 227 P CB 0.641 32.342 31.700 0.003 0.000 0.772 228 L N 1.817 123.054 121.223 0.023 0.000 2.485 228 L HA 0.084 4.426 4.340 0.004 0.000 0.279 228 L C 0.697 177.584 176.870 0.029 0.000 1.124 228 L CA 0.112 54.970 54.840 0.030 0.000 0.888 228 L CB 0.009 42.087 42.059 0.031 0.000 1.217 228 L HN 0.240 nan 8.230 nan 0.000 0.464 229 T N 0.631 115.219 114.554 0.057 0.000 2.847 229 T HA 0.154 4.506 4.350 0.004 0.000 0.279 229 T C 0.989 175.757 174.700 0.114 0.000 0.984 229 T CA -0.667 61.497 62.100 0.107 0.000 0.988 229 T CB 1.749 70.713 68.868 0.160 0.000 1.040 229 T HN 0.632 nan 8.240 nan 0.000 0.528 230 K N 0.198 120.689 120.400 0.152 0.000 2.097 230 K HA -0.005 4.317 4.320 0.004 0.000 0.205 230 K C 2.410 179.073 176.600 0.105 0.000 1.050 230 K CA 1.053 57.414 56.287 0.123 0.000 0.938 230 K CB -0.805 31.774 32.500 0.131 0.000 0.718 230 K HN 0.717 nan 8.250 nan 0.000 0.442 231 A N 1.854 124.745 122.820 0.117 0.000 1.908 231 A HA -0.185 4.137 4.320 0.004 0.000 0.218 231 A C 2.103 179.735 177.584 0.080 0.000 1.181 231 A CA 1.465 53.559 52.037 0.095 0.000 0.627 231 A CB -0.430 18.637 19.000 0.112 0.000 0.818 231 A HN 0.176 nan 8.150 nan 0.000 0.445 232 K N -0.212 120.238 120.400 0.084 0.000 1.991 232 K HA -0.001 4.321 4.320 0.004 0.000 0.207 232 K C 2.258 178.899 176.600 0.069 0.000 1.045 232 K CA 1.375 57.703 56.287 0.070 0.000 0.937 232 K CB -0.684 31.856 32.500 0.067 0.000 0.720 232 K HN 0.338 nan 8.250 nan 0.000 0.438 233 A N 1.979 124.845 122.820 0.076 0.000 2.032 233 A HA -0.180 4.142 4.320 0.004 0.000 0.221 233 A C 2.097 179.731 177.584 0.084 0.000 1.165 233 A CA 1.326 53.412 52.037 0.083 0.000 0.645 233 A CB -0.326 18.726 19.000 0.086 0.000 0.807 233 A HN 0.222 nan 8.150 nan 0.000 0.453 234 R N -0.652 119.893 120.500 0.074 0.000 2.090 234 R HA 0.047 4.390 4.340 0.004 0.000 0.228 234 R C 2.464 178.793 176.300 0.049 0.000 1.110 234 R CA 1.264 57.402 56.100 0.064 0.000 0.973 234 R CB -1.162 29.173 30.300 0.057 0.000 0.869 234 R HN 0.527 nan 8.270 nan 0.000 0.440 235 A N 1.422 124.270 122.820 0.046 0.000 1.883 235 A HA -0.142 4.180 4.320 0.004 0.000 0.217 235 A C 2.290 179.891 177.584 0.028 0.000 1.186 235 A CA 1.356 53.413 52.037 0.034 0.000 0.624 235 A CB -0.579 18.442 19.000 0.035 0.000 0.822 235 A HN 0.205 nan 8.150 nan 0.000 0.444 236 I N -0.489 120.104 120.570 0.040 0.000 2.226 236 I HA -0.260 3.912 4.170 0.004 0.000 0.245 236 I C 2.277 178.405 176.117 0.017 0.000 1.100 236 I CA 1.146 62.468 61.300 0.036 0.000 1.374 236 I CB -0.326 37.712 38.000 0.062 0.000 1.057 236 I HN 0.272 nan 8.210 nan 0.000 0.413 237 L N 0.066 121.312 121.223 0.038 0.000 2.217 237 L HA -0.127 4.215 4.340 0.004 0.000 0.211 237 L C 2.652 179.511 176.870 -0.017 0.000 1.107 237 L CA 1.600 56.453 54.840 0.021 0.000 0.783 237 L CB -0.707 41.407 42.059 0.092 0.000 0.919 237 L HN 0.438 nan 8.230 nan 0.000 0.442 238 T N -3.440 111.113 114.554 -0.003 0.000 2.953 238 T HA 0.345 4.697 4.350 0.004 0.000 0.247 238 T C 0.942 175.628 174.700 -0.024 0.000 1.029 238 T CA 0.459 62.552 62.100 -0.012 0.000 1.144 238 T CB 0.394 69.263 68.868 0.002 0.000 0.870 238 T HN 0.289 nan 8.240 nan 0.000 0.446 239 G N 0.808 109.599 108.800 -0.015 0.000 2.177 239 G HA2 0.432 4.394 3.960 0.004 0.000 0.202 239 G HA3 0.432 4.394 3.960 0.004 0.000 0.202 239 G C -1.159 173.737 174.900 -0.005 0.000 1.581 239 G CA -0.754 44.335 45.100 -0.018 0.000 0.983 239 G HN 0.378 nan 8.290 nan 0.000 0.689 244 K N 0.308 120.721 120.400 0.022 0.000 2.227 244 K HA 0.667 4.989 4.320 0.004 0.000 0.280 244 K C -0.145 176.471 176.600 0.027 0.000 1.041 244 K CA -0.441 55.861 56.287 0.025 0.000 0.905 244 K CB 1.472 33.993 32.500 0.034 0.000 1.068 244 K HN -0.249 nan 8.250 nan 0.000 0.470 245 S N 4.350 120.059 115.700 0.014 0.000 2.546 245 S HA 0.070 4.542 4.470 0.004 0.000 0.290 245 S C -2.001 172.621 174.600 0.036 0.000 1.290 245 S CA -0.748 57.453 58.200 0.002 0.000 1.069 245 S CB -0.110 63.073 63.200 -0.028 0.000 0.846 245 S HN 0.539 nan 8.310 nan 0.000 0.495 246 P HA 0.114 nan 4.420 nan 0.000 0.269 246 P C -0.389 176.990 177.300 0.130 0.000 1.215 246 P CA -0.462 62.709 63.100 0.117 0.000 0.780 246 P CB 0.324 32.111 31.700 0.145 0.000 0.898 247 F N 3.037 123.034 119.950 0.079 0.000 2.533 247 F HA 0.142 4.671 4.527 0.004 0.000 0.378 247 F C -0.256 175.621 175.800 0.129 0.000 1.070 247 F CA -0.106 57.942 58.000 0.079 0.000 1.172 247 F CB 0.186 39.216 39.000 0.050 0.000 1.085 247 F HN -0.051 nan 8.300 nan 0.000 0.552 248 V N 8.521 128.061 119.914 -0.624 0.000 2.488 248 V HA 0.173 4.295 4.120 0.004 0.000 0.277 248 V C 0.418 176.302 176.094 -0.349 0.000 1.046 248 V CA -0.432 61.719 62.300 -0.248 0.000 0.986 248 V CB 0.835 32.612 31.823 -0.076 0.000 0.989 248 V HN 0.543 nan 8.190 nan 0.000 0.475 249 I N 6.487 127.048 120.570 -0.015 0.000 2.339 249 I HA 0.348 4.520 4.170 0.004 0.000 0.290 249 I C 0.146 176.186 176.117 -0.127 0.000 0.994 249 I CA -0.288 60.939 61.300 -0.121 0.000 1.191 249 I CB 0.942 38.931 38.000 -0.019 0.000 1.343 249 I HN 0.867 nan 8.210 nan 0.000 0.458 250 Y N 1.876 121.994 120.300 -0.305 0.000 2.795 250 Y HA 0.516 5.068 4.550 0.004 0.000 0.274 250 Y C -0.502 175.207 175.900 -0.319 0.000 1.035 250 Y CA -0.767 57.204 58.100 -0.214 0.000 1.252 250 Y CB 0.164 38.588 38.460 -0.060 0.000 1.399 250 Y HN 0.326 nan 8.280 nan 0.000 0.579 251 D N -0.467 119.313 120.400 -1.033 0.000 2.732 251 D HA 0.335 4.977 4.640 0.004 0.000 0.292 251 D C 0.493 176.398 176.300 -0.657 0.000 1.135 251 D CA -0.594 53.022 54.000 -0.640 0.000 1.071 251 D CB 1.620 42.086 40.800 -0.557 0.000 1.457 251 D HN -0.025 nan 8.370 nan 0.000 0.547 252 M N 0.298 119.750 119.600 -0.248 0.000 2.193 252 M HA 0.072 4.554 4.480 0.004 0.000 0.265 252 M C 1.164 177.377 176.300 -0.145 0.000 1.071 252 M CA 1.618 56.852 55.300 -0.110 0.000 1.140 252 M CB -0.426 32.187 32.600 0.022 0.000 1.369 252 M HN 0.323 nan 8.290 nan 0.000 0.423 253 N N -0.903 117.709 118.700 -0.147 0.000 2.166 253 N HA -0.109 4.634 4.740 0.004 0.000 0.186 253 N C 1.635 177.073 175.510 -0.120 0.000 1.019 253 N CA 1.542 54.530 53.050 -0.105 0.000 0.856 253 N CB -0.358 38.085 38.487 -0.072 0.000 0.993 253 N HN 0.220 nan 8.380 nan 0.000 0.426 254 S N 0.605 116.147 115.700 -0.262 0.000 2.359 254 S HA -0.128 4.344 4.470 0.004 0.000 0.222 254 S C 1.809 176.410 174.600 0.001 0.000 1.038 254 S CA 0.887 58.981 58.200 -0.177 0.000 1.051 254 S CB -0.518 62.289 63.200 -0.655 0.000 0.944 254 S HN 0.254 nan 8.310 nan 0.000 0.433 255 L N 2.098 123.222 121.223 -0.165 0.000 1.971 255 L HA -0.187 4.155 4.340 0.004 0.000 0.215 255 L C 2.203 179.036 176.870 -0.062 0.000 1.072 255 L CA 1.926 56.719 54.840 -0.078 0.000 0.758 255 L CB -0.677 41.340 42.059 -0.069 0.000 0.889 255 L HN 0.254 nan 8.230 nan 0.000 0.433 256 M N -1.337 118.222 119.600 -0.068 0.000 2.110 256 M HA -0.336 4.146 4.480 0.004 0.000 0.257 256 M C 2.434 178.669 176.300 -0.109 0.000 1.071 256 M CA 2.299 57.558 55.300 -0.068 0.000 1.096 256 M CB -1.519 31.050 32.600 -0.051 0.000 1.300 256 M HN 0.421 nan 8.290 nan 0.000 0.411 257 M N -0.027 119.507 119.600 -0.110 0.000 2.267 257 M HA -0.110 4.373 4.480 0.004 0.000 0.263 257 M C 1.937 177.947 176.300 -0.482 0.000 1.063 257 M CA 1.667 56.848 55.300 -0.198 0.000 1.090 257 M CB -0.518 32.039 32.600 -0.073 0.000 1.392 257 M HN 0.429 nan 8.290 nan 0.000 0.422 258 G N -0.345 108.162 108.800 -0.488 0.000 2.443 258 G HA2 -0.182 3.780 3.960 0.004 0.000 0.219 258 G HA3 -0.182 3.780 3.960 0.004 0.000 0.219 258 G C 1.203 175.899 174.900 -0.340 0.000 1.131 258 G CA 0.559 45.276 45.100 -0.637 0.000 0.775 258 G HN 0.554 nan 8.290 nan 0.000 0.547 259 E N 0.287 120.357 120.200 -0.217 0.000 2.208 259 E HA -0.055 4.298 4.350 0.004 0.000 0.193 259 E C 1.471 177.977 176.600 -0.156 0.000 0.988 259 E CA 0.672 56.983 56.400 -0.149 0.000 0.828 259 E CB 0.068 29.704 29.700 -0.105 0.000 0.763 259 E HN 0.314 nan 8.360 nan 0.000 0.478 260 D N -0.033 120.253 120.400 -0.189 0.000 2.348 260 D HA -0.009 4.633 4.640 0.004 0.000 0.211 260 D C 1.494 177.686 176.300 -0.180 0.000 0.998 260 D CA 0.444 54.350 54.000 -0.158 0.000 0.873 260 D CB 0.410 41.130 40.800 -0.134 0.000 0.925 260 D HN -0.071 nan 8.370 nan 0.000 0.524 261 K N -0.012 120.221 120.400 -0.277 0.000 2.360 261 K HA 0.272 4.594 4.320 0.004 0.000 0.196 261 K C 0.851 177.351 176.600 -0.167 0.000 1.049 261 K CA -0.010 56.123 56.287 -0.256 0.000 1.049 261 K CB 1.699 33.924 32.500 -0.459 0.000 0.881 261 K HN 0.175 nan 8.250 nan 0.000 0.542 277 V N -0.529 119.368 119.914 -0.027 0.000 3.949 277 V HA 0.628 4.751 4.120 0.004 0.000 0.195 277 V C 2.385 178.417 176.094 -0.103 0.000 1.114 277 V CA 0.349 62.639 62.300 -0.018 0.000 1.384 277 V CB -0.804 31.029 31.823 0.017 0.000 1.685 277 V HN 0.205 nan 8.190 nan 0.000 0.492 278 A N 0.328 123.035 122.820 -0.187 0.000 1.986 278 A HA -0.094 4.228 4.320 0.004 0.000 0.220 278 A C 2.157 179.272 177.584 -0.782 0.000 1.171 278 A CA 2.385 54.172 52.037 -0.415 0.000 0.640 278 A CB -0.959 17.834 19.000 -0.344 0.000 0.811 278 A HN 0.646 nan 8.150 nan 0.000 0.451 279 I N -1.640 118.575 120.570 -0.591 0.000 2.162 279 I HA -0.196 3.977 4.170 0.004 0.000 0.238 279 I C 2.694 178.728 176.117 -0.138 0.000 1.076 279 I CA 1.359 62.416 61.300 -0.405 0.000 1.353 279 I CB -0.361 37.565 38.000 -0.123 0.000 1.063 279 I HN 0.236 nan 8.210 nan 0.000 0.408 280 R N 0.615 121.065 120.500 -0.083 0.000 2.200 280 R HA -0.105 4.237 4.340 0.004 0.000 0.234 280 R C 2.151 178.438 176.300 -0.021 0.000 1.127 280 R CA 1.184 57.267 56.100 -0.028 0.000 0.989 280 R CB -0.108 30.181 30.300 -0.017 0.000 0.869 280 R HN 0.412 nan 8.270 nan 0.000 0.459 281 I N -1.116 119.433 120.570 -0.035 0.000 2.480 281 I HA -0.188 3.984 4.170 0.004 0.000 0.251 281 I C 1.746 177.894 176.117 0.051 0.000 1.124 281 I CA 0.555 61.863 61.300 0.012 0.000 1.444 281 I CB -0.134 37.883 38.000 0.028 0.000 1.098 281 I HN 0.102 nan 8.210 nan 0.000 0.428 282 F N 2.103 121.973 119.950 -0.134 0.000 2.206 282 F HA -0.152 4.377 4.527 0.003 0.000 0.298 282 F C 2.535 178.334 175.800 -0.002 0.000 1.090 282 F CA 1.443 59.423 58.000 -0.034 0.000 1.323 282 F CB -0.345 38.694 39.000 0.065 0.000 1.028 282 F HN 0.050 nan 8.300 nan 0.000 0.492 283 Q N -0.400 119.381 119.800 -0.033 0.000 2.226 283 Q HA -0.122 4.220 4.340 0.004 0.000 0.204 283 Q C 2.443 178.368 176.000 -0.125 0.000 0.975 283 Q CA 1.227 56.982 55.803 -0.079 0.000 0.866 283 Q CB -0.768 28.020 28.738 0.084 0.000 0.915 283 Q HN 0.553 nan 8.270 nan 0.000 0.440 284 G N 0.391 109.138 108.800 -0.089 0.000 2.403 284 G HA2 -0.215 3.747 3.960 0.004 0.000 0.216 284 G HA3 -0.215 3.747 3.960 0.004 0.000 0.216 284 G C 1.466 176.323 174.900 -0.072 0.000 1.154 284 G CA 0.624 45.684 45.100 -0.066 0.000 0.784 284 G HN 0.353 nan 8.290 nan 0.000 0.538 285 C N 0.076 119.274 119.300 -0.171 0.000 2.440 285 C HA -0.006 4.456 4.460 0.004 0.000 0.278 285 C C 2.974 177.774 174.990 -0.316 0.000 1.295 285 C CA 0.764 59.648 59.018 -0.222 0.000 1.738 285 C CB -0.413 27.173 27.740 -0.256 0.000 1.987 285 C HN 0.412 nan 8.230 nan 0.000 0.492 286 Q N -0.457 119.054 119.800 -0.481 0.000 2.119 286 Q HA -0.137 4.205 4.340 0.004 0.000 0.201 286 Q C 1.911 177.557 176.000 -0.591 0.000 0.972 286 Q CA 1.341 56.802 55.803 -0.571 0.000 0.847 286 Q CB -0.611 27.696 28.738 -0.718 0.000 0.903 286 Q HN 0.816 nan 8.270 nan 0.000 0.433 287 F N 1.575 121.164 119.950 -0.603 0.000 2.325 287 F HA -0.112 4.417 4.527 0.004 0.000 0.299 287 F C 2.267 177.952 175.800 -0.192 0.000 1.090 287 F CA 1.085 58.865 58.000 -0.367 0.000 1.392 287 F CB 0.094 39.034 39.000 -0.100 0.000 1.053 287 F HN -0.059 nan 8.300 nan 0.000 0.521 288 R N 0.422 120.927 120.500 0.009 0.000 2.127 288 R HA 0.018 4.360 4.340 0.004 0.000 0.217 288 R C 1.993 178.190 176.300 -0.171 0.000 1.074 288 R CA 1.770 57.846 56.100 -0.041 0.000 0.991 288 R CB -1.064 29.244 30.300 0.015 0.000 0.895 288 R HN 0.197 nan 8.270 nan 0.000 0.450 289 S N -0.068 115.502 115.700 -0.216 0.000 2.370 289 S HA -0.110 4.362 4.470 0.004 0.000 0.226 289 S C 1.914 176.383 174.600 -0.217 0.000 1.033 289 S CA 1.422 59.490 58.200 -0.221 0.000 1.011 289 S CB -0.398 62.666 63.200 -0.226 0.000 0.852 289 S HN 0.150 nan 8.310 nan 0.000 0.457 290 V N 2.044 121.803 119.914 -0.257 0.000 2.332 290 V HA -0.230 3.892 4.120 0.004 0.000 0.248 290 V C 2.404 178.370 176.094 -0.213 0.000 1.055 290 V CA 1.794 63.960 62.300 -0.223 0.000 1.038 290 V CB -0.684 31.003 31.823 -0.227 0.000 0.651 290 V HN 0.510 nan 8.190 nan 0.000 0.450 291 E N 0.058 120.100 120.200 -0.263 0.000 2.051 291 E HA -0.210 4.142 4.350 0.004 0.000 0.192 291 E C 2.353 178.882 176.600 -0.118 0.000 0.991 291 E CA 1.318 57.601 56.400 -0.195 0.000 0.799 291 E CB -0.358 29.232 29.700 -0.184 0.000 0.748 291 E HN 0.606 nan 8.360 nan 0.000 0.449 292 A N 1.046 123.802 122.820 -0.107 0.000 1.908 292 A HA -0.167 4.155 4.320 0.004 0.000 0.218 292 A C 2.511 180.070 177.584 -0.042 0.000 1.181 292 A CA 1.291 53.300 52.037 -0.048 0.000 0.627 292 A CB -0.744 18.207 19.000 -0.082 0.000 0.818 292 A HN 0.128 nan 8.150 nan 0.000 0.445 293 V N 0.064 119.921 119.914 -0.096 0.000 2.392 293 V HA -0.288 3.834 4.120 0.004 0.000 0.249 293 V C 2.718 178.775 176.094 -0.061 0.000 1.059 293 V CA 2.107 64.354 62.300 -0.089 0.000 1.051 293 V CB -0.744 31.008 31.823 -0.118 0.000 0.658 293 V HN 0.554 nan 8.190 nan 0.000 0.455 294 Q N -0.178 119.578 119.800 -0.072 0.000 2.049 294 Q HA -0.139 4.203 4.340 0.004 0.000 0.198 294 Q C 2.252 178.205 176.000 -0.078 0.000 0.971 294 Q CA 1.351 57.114 55.803 -0.068 0.000 0.833 294 Q CB -0.322 28.370 28.738 -0.077 0.000 0.896 294 Q HN 0.713 nan 8.270 nan 0.000 0.434 295 E N 0.458 120.605 120.200 -0.087 0.000 2.085 295 E HA -0.158 4.194 4.350 0.004 0.000 0.194 295 E C 2.043 178.511 176.600 -0.219 0.000 0.994 295 E CA 0.974 57.272 56.400 -0.171 0.000 0.801 295 E CB -0.152 29.494 29.700 -0.089 0.000 0.743 295 E HN 0.321 nan 8.360 nan 0.000 0.453 296 I N 0.728 121.302 120.570 0.007 0.000 2.439 296 I HA -0.192 3.980 4.170 0.004 0.000 0.251 296 I C 2.285 178.428 176.117 0.042 0.000 1.139 296 I CA 0.844 62.220 61.300 0.126 0.000 1.438 296 I CB -0.242 37.854 38.000 0.161 0.000 1.085 296 I HN 0.078 nan 8.210 nan 0.000 0.427 297 T N 0.130 114.675 114.554 -0.015 0.000 2.777 297 T HA -0.221 4.131 4.350 0.004 0.000 0.266 297 T C 1.823 176.502 174.700 -0.036 0.000 1.040 297 T CA 1.581 63.670 62.100 -0.018 0.000 1.141 297 T CB -0.199 68.669 68.868 -0.001 0.000 0.868 297 T HN 0.468 nan 8.240 nan 0.000 0.444 298 E N -0.170 119.994 120.200 -0.061 0.000 2.077 298 E HA -0.201 4.152 4.350 0.004 0.000 0.193 298 E C 2.040 178.589 176.600 -0.085 0.000 0.989 298 E CA 0.972 57.328 56.400 -0.073 0.000 0.800 298 E CB -0.269 29.366 29.700 -0.108 0.000 0.746 298 E HN 0.599 nan 8.360 nan 0.000 0.452 299 Y N 1.082 121.243 120.300 -0.233 0.000 2.114 299 Y HA -0.199 4.353 4.550 0.003 0.000 0.284 299 Y C 2.225 178.045 175.900 -0.132 0.000 1.143 299 Y CA 1.888 59.867 58.100 -0.201 0.000 1.135 299 Y CB -0.867 37.455 38.460 -0.229 0.000 0.980 299 Y HN 0.142 nan 8.280 nan 0.000 0.499 300 A N 0.619 123.268 122.820 -0.286 0.000 1.927 300 A HA -0.290 4.032 4.320 0.004 0.000 0.220 300 A C 2.186 179.458 177.584 -0.519 0.000 1.185 300 A CA 2.349 54.022 52.037 -0.606 0.000 0.639 300 A CB -0.744 17.781 19.000 -0.791 0.000 0.820 300 A HN 0.581 nan 8.150 nan 0.000 0.451 301 K N 0.282 120.582 120.400 -0.167 0.000 2.442 301 K HA -0.082 4.241 4.320 0.004 0.000 0.198 301 K C 1.950 178.557 176.600 0.012 0.000 1.044 301 K CA 1.235 57.575 56.287 0.089 0.000 0.948 301 K CB -0.142 32.418 32.500 0.101 0.000 0.762 301 K HN 0.678 nan 8.250 nan 0.000 0.472 302 S N 0.344 115.971 115.700 -0.121 0.000 2.558 302 S HA 0.090 4.563 4.470 0.004 0.000 0.217 302 S C 0.707 175.295 174.600 -0.020 0.000 0.975 302 S CA -0.333 57.843 58.200 -0.040 0.000 0.912 302 S CB -0.189 62.960 63.200 -0.085 0.000 0.776 302 S HN 0.090 nan 8.310 nan 0.000 0.526 303 I N 3.277 123.754 120.570 -0.155 0.000 2.436 303 I HA 0.257 4.429 4.170 0.004 0.000 0.289 303 I C -2.452 173.663 176.117 -0.002 0.000 1.083 303 I CA -2.375 58.859 61.300 -0.110 0.000 1.372 303 I CB 0.474 38.366 38.000 -0.180 0.000 1.408 303 I HN -0.022 nan 8.210 nan 0.000 0.516 304 P HA -0.053 nan 4.420 nan 0.000 0.258 304 P C 0.897 178.212 177.300 0.024 0.000 1.172 304 P CA 0.984 64.059 63.100 -0.041 0.000 0.762 304 P CB 0.436 32.074 31.700 -0.104 0.000 0.764 305 G N 2.873 111.696 108.800 0.038 0.000 2.268 305 G HA2 -0.385 3.578 3.960 0.004 0.000 0.240 305 G HA3 -0.385 3.578 3.960 0.004 0.000 0.240 305 G C 0.877 175.824 174.900 0.077 0.000 1.010 305 G CA 0.186 45.313 45.100 0.045 0.000 0.618 305 G HN 0.481 nan 8.290 nan 0.000 0.516 306 F N 2.366 122.299 119.950 -0.027 0.000 2.069 306 F HA -0.084 4.444 4.527 0.003 0.000 0.298 306 F C 2.834 178.624 175.800 -0.016 0.000 1.113 306 F CA 3.480 61.468 58.000 -0.021 0.000 1.214 306 F CB -0.527 38.453 39.000 -0.032 0.000 0.978 306 F HN 0.543 nan 8.300 nan 0.000 0.474 307 V N -0.997 118.891 119.914 -0.042 0.000 2.626 307 V HA -0.215 3.907 4.120 0.004 0.000 0.252 307 V C 1.380 177.390 176.094 -0.140 0.000 1.067 307 V CA 2.175 64.393 62.300 -0.136 0.000 1.081 307 V CB -1.495 30.328 31.823 -0.002 0.000 0.686 307 V HN 0.400 nan 8.190 nan 0.000 0.468 308 N N 0.812 119.460 118.700 -0.087 0.000 2.575 308 N HA 0.249 4.991 4.740 0.004 0.000 0.192 308 N C 0.177 175.631 175.510 -0.093 0.000 1.200 308 N CA 0.227 53.235 53.050 -0.070 0.000 0.897 308 N CB -0.305 38.160 38.487 -0.037 0.000 0.990 308 N HN 0.509 nan 8.380 nan 0.000 0.449 309 L N -0.060 121.068 121.223 -0.158 0.000 2.399 309 L HA 0.203 4.545 4.340 0.004 0.000 0.265 309 L C 0.399 177.179 176.870 -0.149 0.000 1.089 309 L CA -0.987 53.758 54.840 -0.157 0.000 0.802 309 L CB 0.692 42.614 42.059 -0.228 0.000 1.180 309 L HN 0.062 nan 8.230 nan 0.000 0.454 310 D N 0.451 120.789 120.400 -0.104 0.000 2.531 310 D HA -0.037 4.606 4.640 0.004 0.000 0.239 310 D C 1.152 177.388 176.300 -0.107 0.000 1.144 310 D CA 0.187 54.138 54.000 -0.082 0.000 0.869 310 D CB 0.722 41.491 40.800 -0.053 0.000 1.160 310 D HN 0.353 nan 8.370 nan 0.000 0.484 311 L N 3.641 124.808 121.223 -0.093 0.000 2.137 311 L HA -0.239 4.104 4.340 0.004 0.000 0.213 311 L C 2.015 178.843 176.870 -0.070 0.000 1.085 311 L CA 0.975 55.758 54.840 -0.094 0.000 0.760 311 L CB -0.486 41.535 42.059 -0.063 0.000 0.893 311 L HN 0.609 nan 8.230 nan 0.000 0.434 312 N N -0.323 118.350 118.700 -0.045 0.000 2.270 312 N HA -0.155 4.587 4.740 0.004 0.000 0.181 312 N C 1.299 176.804 175.510 -0.009 0.000 1.016 312 N CA 1.290 54.330 53.050 -0.018 0.000 0.870 312 N CB -0.165 38.318 38.487 -0.006 0.000 0.979 312 N HN 0.366 nan 8.380 nan 0.000 0.431 313 D N 1.397 121.777 120.400 -0.032 0.000 2.117 313 D HA -0.091 4.551 4.640 0.004 0.000 0.198 313 D C 2.049 178.337 176.300 -0.020 0.000 0.982 313 D CA 0.869 54.859 54.000 -0.017 0.000 0.828 313 D CB -0.157 40.621 40.800 -0.036 0.000 0.967 313 D HN 0.331 nan 8.370 nan 0.000 0.464 314 Q N 0.136 119.856 119.800 -0.133 0.000 2.030 314 Q HA -0.115 4.227 4.340 0.004 0.000 0.204 314 Q C 2.365 178.413 176.000 0.081 0.000 0.986 314 Q CA 1.064 56.760 55.803 -0.179 0.000 0.843 314 Q CB -0.136 28.325 28.738 -0.461 0.000 0.904 314 Q HN 0.149 nan 8.270 nan 0.000 0.420 315 V N 0.692 120.626 119.914 0.034 0.000 2.392 315 V HA -0.294 3.828 4.120 0.004 0.000 0.249 315 V C 2.187 178.327 176.094 0.077 0.000 1.059 315 V CA 2.213 64.546 62.300 0.056 0.000 1.051 315 V CB -0.858 30.977 31.823 0.021 0.000 0.658 315 V HN 0.462 nan 8.190 nan 0.000 0.455 316 T N 0.233 114.848 114.554 0.103 0.000 2.737 316 T HA -0.081 4.271 4.350 0.004 0.000 0.265 316 T C 1.888 176.745 174.700 0.261 0.000 1.038 316 T CA 1.450 63.660 62.100 0.184 0.000 1.144 316 T CB -0.279 68.706 68.868 0.194 0.000 0.866 316 T HN 0.304 nan 8.240 nan 0.000 0.434 317 L N 0.319 121.679 121.223 0.227 0.000 2.079 317 L HA -0.098 4.244 4.340 0.004 0.000 0.210 317 L C 2.406 179.401 176.870 0.209 0.000 1.081 317 L CA 0.757 55.744 54.840 0.244 0.000 0.752 317 L CB -0.529 41.709 42.059 0.297 0.000 0.896 317 L HN 0.217 nan 8.230 nan 0.000 0.433 318 L N 0.077 121.416 121.223 0.193 0.000 2.044 318 L HA -0.183 4.159 4.340 0.004 0.000 0.205 318 L C 2.564 179.453 176.870 0.031 0.000 1.075 318 L CA 1.651 56.557 54.840 0.110 0.000 0.747 318 L CB -0.889 41.247 42.059 0.129 0.000 0.903 318 L HN 0.194 nan 8.230 nan 0.000 0.435 319 K N -1.266 119.130 120.400 -0.006 0.000 2.074 319 K HA -0.242 4.080 4.320 0.004 0.000 0.209 319 K C 1.929 178.390 176.600 -0.232 0.000 1.048 319 K CA 2.016 58.201 56.287 -0.170 0.000 0.926 319 K CB -0.250 32.074 32.500 -0.295 0.000 0.713 319 K HN 0.313 nan 8.250 nan 0.000 0.444 320 Y N -1.384 118.955 120.300 0.065 0.000 2.500 320 Y HA 0.191 4.743 4.550 0.005 0.000 0.270 320 Y C 2.065 178.009 175.900 0.074 0.000 1.134 320 Y CA 0.360 58.510 58.100 0.082 0.000 1.293 320 Y CB 0.723 39.224 38.460 0.067 0.000 1.063 320 Y HN 0.195 nan 8.280 nan 0.000 0.534 321 G N -1.263 107.635 108.800 0.163 0.000 2.986 321 G HA2 -0.008 3.954 3.960 0.004 0.000 0.213 321 G HA3 -0.008 3.954 3.960 0.004 0.000 0.213 321 G C 1.484 176.402 174.900 0.030 0.000 1.156 321 G CA 0.242 45.400 45.100 0.097 0.000 0.763 321 G HN 0.189 nan 8.290 nan 0.000 0.547 322 V N 0.696 120.592 119.914 -0.029 0.000 2.295 322 V HA -0.184 3.938 4.120 0.004 0.000 0.246 322 V C 2.547 178.528 176.094 -0.188 0.000 1.049 322 V CA 1.729 63.943 62.300 -0.143 0.000 1.024 322 V CB -0.494 31.181 31.823 -0.246 0.000 0.648 322 V HN 0.438 nan 8.190 nan 0.000 0.447 323 H N -0.205 118.880 119.070 0.026 0.000 2.357 323 H HA -0.109 4.449 4.556 0.003 0.000 0.301 323 H C 2.376 177.763 175.328 0.099 0.000 1.082 323 H CA 1.703 57.785 56.048 0.057 0.000 1.342 323 H CB -0.059 29.823 29.762 0.201 0.000 1.389 323 H HN 0.550 nan 8.280 nan 0.000 0.511 324 E N 0.443 120.761 120.200 0.197 0.000 2.118 324 E HA -0.120 4.232 4.350 0.004 0.000 0.195 324 E C 2.281 178.905 176.600 0.040 0.000 0.992 324 E CA 0.808 57.275 56.400 0.112 0.000 0.804 324 E CB 0.030 29.763 29.700 0.055 0.000 0.741 324 E HN 0.406 nan 8.360 nan 0.000 0.458 325 I N 0.744 121.308 120.570 -0.010 0.000 2.353 325 I HA -0.217 3.955 4.170 0.004 0.000 0.248 325 I C 2.110 178.170 176.117 -0.094 0.000 1.119 325 I CA 0.348 61.614 61.300 -0.055 0.000 1.417 325 I CB -0.158 37.808 38.000 -0.057 0.000 1.078 325 I HN 0.146 nan 8.210 nan 0.000 0.421 326 I N 0.572 121.056 120.570 -0.142 0.000 2.127 326 I HA -0.313 3.859 4.170 0.004 0.000 0.241 326 I C 2.595 178.556 176.117 -0.259 0.000 1.075 326 I CA 2.156 63.301 61.300 -0.258 0.000 1.334 326 I CB -1.331 36.426 38.000 -0.405 0.000 1.040 326 I HN 0.204 nan 8.210 nan 0.000 0.405 327 Y N 1.301 121.529 120.300 -0.119 0.000 2.293 327 Y HA -0.169 4.383 4.550 0.004 0.000 0.291 327 Y C 2.835 178.692 175.900 -0.073 0.000 1.137 327 Y CA 1.469 59.477 58.100 -0.154 0.000 1.202 327 Y CB -1.277 37.009 38.460 -0.290 0.000 0.990 327 Y HN 0.151 nan 8.280 nan 0.000 0.537 328 T N -0.017 114.581 114.554 0.073 0.000 2.708 328 T HA -0.205 4.147 4.350 0.004 0.000 0.266 328 T C 1.853 176.603 174.700 0.084 0.000 1.037 328 T CA 1.748 63.876 62.100 0.048 0.000 1.146 328 T CB -0.282 68.655 68.868 0.116 0.000 0.865 328 T HN 0.313 nan 8.240 nan 0.000 0.435 329 M N 0.459 120.067 119.600 0.014 0.000 2.447 329 M HA 0.157 4.639 4.480 0.004 0.000 0.264 329 M C 2.143 178.439 176.300 -0.007 0.000 1.095 329 M CA 0.534 55.824 55.300 -0.017 0.000 1.125 329 M CB -0.278 32.213 32.600 -0.181 0.000 1.389 329 M HN 0.131 nan 8.290 nan 0.000 0.459 330 L N 0.943 122.155 121.223 -0.019 0.000 2.191 330 L HA -0.086 4.256 4.340 0.004 0.000 0.212 330 L C 2.302 179.192 176.870 0.033 0.000 1.103 330 L CA 1.728 56.549 54.840 -0.031 0.000 0.769 330 L CB -0.765 41.254 42.059 -0.066 0.000 0.908 330 L HN 0.251 nan 8.230 nan 0.000 0.438 331 A N -1.397 121.492 122.820 0.114 0.000 2.066 331 A HA -0.089 4.233 4.320 0.004 0.000 0.218 331 A C 2.319 179.996 177.584 0.154 0.000 1.157 331 A CA 1.315 53.446 52.037 0.156 0.000 0.670 331 A CB -0.339 18.794 19.000 0.221 0.000 0.804 331 A HN 0.498 nan 8.150 nan 0.000 0.453 332 S N -0.270 115.515 115.700 0.141 0.000 2.453 332 S HA 0.073 4.545 4.470 0.004 0.000 0.231 332 S C 1.185 175.845 174.600 0.100 0.000 1.005 332 S CA 0.717 58.993 58.200 0.126 0.000 0.949 332 S CB -0.203 63.067 63.200 0.116 0.000 0.774 332 S HN 0.546 nan 8.310 nan 0.000 0.510 333 L N 0.471 121.741 121.223 0.078 0.000 2.741 333 L HA 0.388 4.730 4.340 0.004 0.000 0.237 333 L C 0.007 176.938 176.870 0.102 0.000 1.178 333 L CA 0.057 54.946 54.840 0.082 0.000 0.973 333 L CB -0.295 41.790 42.059 0.044 0.000 1.255 333 L HN 0.199 nan 8.230 nan 0.000 0.498 334 M N 0.573 120.241 119.600 0.113 0.000 2.602 334 M HA 0.381 4.863 4.480 0.004 0.000 0.312 334 M C -0.857 175.569 176.300 0.210 0.000 1.181 334 M CA -0.558 54.837 55.300 0.157 0.000 0.910 334 M CB 2.432 35.077 32.600 0.075 0.000 1.723 334 M HN 0.081 nan 8.290 nan 0.000 0.459 335 N N -0.063 118.813 118.700 0.293 0.000 2.831 335 N HA 0.378 5.120 4.740 0.004 0.000 0.276 335 N C -0.237 175.442 175.510 0.281 0.000 1.416 335 N CA -1.042 52.154 53.050 0.244 0.000 0.799 335 N CB 0.663 39.285 38.487 0.225 0.000 1.554 335 N HN 0.605 nan 8.380 nan 0.000 0.541 336 K N -1.356 119.154 120.400 0.182 0.000 2.211 336 K HA -0.095 4.227 4.320 0.004 0.000 0.204 336 K C -0.336 176.283 176.600 0.032 0.000 1.047 336 K CA 1.522 57.881 56.287 0.120 0.000 0.935 336 K CB -0.214 32.326 32.500 0.068 0.000 0.728 336 K HN 0.495 nan 8.250 nan 0.000 0.452 337 D N 0.537 121.004 120.400 0.111 0.000 2.379 337 D HA 0.152 4.795 4.640 0.004 0.000 0.208 337 D C 0.655 177.054 176.300 0.164 0.000 1.065 337 D CA 0.590 54.646 54.000 0.093 0.000 0.848 337 D CB 1.186 42.077 40.800 0.152 0.000 0.949 337 D HN 0.434 nan 8.370 nan 0.000 0.509 338 G N -0.025 108.923 108.800 0.247 0.000 2.322 338 G HA2 0.328 4.290 3.960 0.004 0.000 0.295 338 G HA3 0.328 4.290 3.960 0.004 0.000 0.295 338 G C -2.117 172.780 174.900 -0.005 0.000 1.369 338 G CA -0.459 44.605 45.100 -0.061 0.000 0.821 338 G HN 0.017 nan 8.290 nan 0.000 0.536 339 V N 0.018 119.712 119.914 -0.366 0.000 2.823 339 V HA 0.792 4.914 4.120 0.004 0.000 0.312 339 V C -0.467 175.484 176.094 -0.238 0.000 1.072 339 V CA -0.982 61.218 62.300 -0.167 0.000 0.937 339 V CB 1.636 33.395 31.823 -0.108 0.000 1.013 339 V HN 0.770 nan 8.190 nan 0.000 0.430 340 L N 6.811 128.044 121.223 0.017 0.000 2.326 340 L HA 0.571 4.913 4.340 0.004 0.000 0.278 340 L C 0.077 176.978 176.870 0.051 0.000 1.092 340 L CA -0.217 54.690 54.840 0.111 0.000 0.810 340 L CB 1.249 43.411 42.059 0.171 0.000 1.153 340 L HN 0.696 nan 8.230 nan 0.000 0.439 341 I N -0.667 119.946 120.570 0.071 0.000 3.108 341 I HA 0.517 4.689 4.170 0.004 0.000 0.312 341 I C 0.374 176.531 176.117 0.068 0.000 1.095 341 I CA -0.858 60.473 61.300 0.051 0.000 1.000 341 I CB 2.013 40.042 38.000 0.048 0.000 1.229 341 I HN 0.599 nan 8.210 nan 0.000 0.454 342 S N 2.098 117.830 115.700 0.052 0.000 3.608 342 S HA -0.230 4.242 4.470 0.004 0.000 0.382 342 S C 0.648 175.283 174.600 0.057 0.000 0.945 342 S CA 1.482 59.714 58.200 0.053 0.000 1.256 342 S CB -1.468 61.762 63.200 0.050 0.000 0.913 342 S HN 1.157 nan 8.310 nan 0.000 0.518 343 E N -1.011 119.219 120.200 0.051 0.000 2.494 343 E HA -0.274 4.078 4.350 0.004 0.000 0.249 343 E C 0.999 177.635 176.600 0.060 0.000 1.184 343 E CA 1.344 57.773 56.400 0.048 0.000 0.727 343 E CB -1.525 28.200 29.700 0.042 0.000 1.281 343 E HN 2.061 nan 8.360 nan 0.000 0.405 344 G N -1.087 107.759 108.800 0.076 0.000 2.194 344 G HA2 -0.390 3.572 3.960 0.004 0.000 0.236 344 G HA3 -0.390 3.572 3.960 0.004 0.000 0.236 344 G C 0.587 175.553 174.900 0.111 0.000 0.987 344 G CA 0.437 45.596 45.100 0.098 0.000 0.635 344 G HN 0.431 nan 8.290 nan 0.000 0.520 345 Q N 0.102 119.962 119.800 0.099 0.000 2.291 345 Q HA 0.219 4.561 4.340 0.004 0.000 0.206 345 Q C 1.559 177.657 176.000 0.163 0.000 0.976 345 Q CA 1.178 57.046 55.803 0.109 0.000 0.875 345 Q CB 0.045 28.831 28.738 0.080 0.000 0.927 345 Q HN 0.731 nan 8.270 nan 0.000 0.450 346 G N -0.755 108.153 108.800 0.180 0.000 2.730 346 G HA2 0.538 4.500 3.960 0.004 0.000 0.289 346 G HA3 0.538 4.500 3.960 0.004 0.000 0.289 346 G C -1.964 173.108 174.900 0.288 0.000 1.341 346 G CA -0.605 44.644 45.100 0.249 0.000 0.932 346 G HN 0.112 nan 8.290 nan 0.000 0.481 347 F N 0.553 120.572 119.950 0.114 0.000 2.730 347 F HA 0.618 5.147 4.527 0.004 0.000 0.335 347 F C -0.474 175.395 175.800 0.116 0.000 1.212 347 F CA -0.856 57.205 58.000 0.101 0.000 1.016 347 F CB 1.923 40.963 39.000 0.067 0.000 1.290 347 F HN 0.424 nan 8.300 nan 0.000 0.495 348 M N 5.615 125.070 119.600 -0.242 0.000 2.188 348 M HA 0.318 4.800 4.480 0.004 0.000 0.357 348 M C 0.034 176.199 176.300 -0.224 0.000 1.204 348 M CA -0.449 54.815 55.300 -0.059 0.000 1.095 348 M CB 1.319 33.961 32.600 0.069 0.000 1.604 348 M HN 0.738 nan 8.290 nan 0.000 0.464 349 T N 1.183 115.791 114.554 0.090 0.000 2.884 349 T HA 0.210 4.562 4.350 0.004 0.000 0.298 349 T C 0.981 175.725 174.700 0.073 0.000 0.998 349 T CA -0.528 61.653 62.100 0.135 0.000 1.124 349 T CB 0.982 70.015 68.868 0.276 0.000 0.931 349 T HN 0.912 nan 8.240 nan 0.000 0.531 350 R N 1.161 121.593 120.500 -0.114 0.000 2.139 350 R HA -0.142 4.200 4.340 0.004 0.000 0.243 350 R C 1.947 178.152 176.300 -0.158 0.000 1.145 350 R CA 1.468 57.316 56.100 -0.420 0.000 0.976 350 R CB -0.125 29.661 30.300 -0.856 0.000 0.866 350 R HN 0.718 nan 8.270 nan 0.000 0.449 351 E N -0.245 119.942 120.200 -0.023 0.000 2.152 351 E HA -0.169 4.183 4.350 0.004 0.000 0.192 351 E C 1.538 178.214 176.600 0.126 0.000 0.983 351 E CA 0.809 57.235 56.400 0.043 0.000 0.818 351 E CB -0.256 29.488 29.700 0.073 0.000 0.758 351 E HN 0.328 nan 8.360 nan 0.000 0.467 352 F N 1.194 121.172 119.950 0.048 0.000 2.163 352 F HA -0.071 4.458 4.527 0.004 0.000 0.297 352 F C 2.031 177.870 175.800 0.066 0.000 1.094 352 F CA 0.924 58.964 58.000 0.065 0.000 1.290 352 F CB -0.360 38.686 39.000 0.077 0.000 1.017 352 F HN -0.087 nan 8.300 nan 0.000 0.483 353 L N 0.354 121.524 121.223 -0.089 0.000 2.046 353 L HA -0.222 4.120 4.340 0.004 0.000 0.208 353 L C 2.400 179.220 176.870 -0.084 0.000 1.077 353 L CA 1.817 56.580 54.840 -0.128 0.000 0.747 353 L CB -0.760 41.376 42.059 0.129 0.000 0.896 353 L HN 0.091 nan 8.230 nan 0.000 0.432 354 K N 0.137 120.522 120.400 -0.026 0.000 2.525 354 K HA -0.066 4.256 4.320 0.004 0.000 0.192 354 K C 1.835 178.420 176.600 -0.025 0.000 1.029 354 K CA 0.879 57.166 56.287 0.000 0.000 1.029 354 K CB 0.161 32.665 32.500 0.006 0.000 0.814 354 K HN 0.303 nan 8.250 nan 0.000 0.503 355 S N -0.213 115.441 115.700 -0.078 0.000 2.556 355 S HA 0.159 4.631 4.470 0.004 0.000 0.216 355 S C 0.510 175.057 174.600 -0.089 0.000 0.970 355 S CA -0.617 57.549 58.200 -0.056 0.000 0.912 355 S CB -0.196 62.997 63.200 -0.012 0.000 0.790 355 S HN 0.122 nan 8.310 nan 0.000 0.504 356 L N 3.945 125.085 121.223 -0.139 0.000 2.416 356 L HA 0.305 4.647 4.340 0.004 0.000 0.272 356 L C 1.351 178.232 176.870 0.019 0.000 1.161 356 L CA -0.788 53.996 54.840 -0.092 0.000 0.845 356 L CB 0.316 42.319 42.059 -0.092 0.000 1.119 356 L HN 0.387 nan 8.230 nan 0.000 0.464 357 R N 3.550 124.080 120.500 0.049 0.000 3.026 357 R HA 0.041 4.383 4.340 0.004 0.000 0.284 357 R C -0.596 175.751 176.300 0.077 0.000 1.013 357 R CA -0.029 56.111 56.100 0.067 0.000 1.188 357 R CB 0.227 30.579 30.300 0.086 0.000 1.151 357 R HN 0.499 nan 8.270 nan 0.000 0.514 358 K N 0.652 121.064 120.400 0.019 0.000 2.144 358 K HA 0.202 4.525 4.320 0.004 0.000 0.270 358 K C -1.610 174.899 176.600 -0.152 0.000 1.005 358 K CA -1.667 54.580 56.287 -0.067 0.000 0.932 358 K CB 1.400 33.852 32.500 -0.080 0.000 1.021 358 K HN 0.566 nan 8.250 nan 0.000 0.462 359 P HA 0.067 nan 4.420 nan 0.000 0.261 359 P C 0.348 177.439 177.300 -0.348 0.000 1.268 359 P CA 0.198 63.064 63.100 -0.391 0.000 0.833 359 P CB 0.162 31.554 31.700 -0.513 0.000 1.231 360 F N 0.879 120.767 119.950 -0.102 0.000 2.664 360 F HA 0.030 4.559 4.527 0.004 0.000 0.297 360 F C 2.242 178.047 175.800 0.008 0.000 1.164 360 F CA 1.124 59.105 58.000 -0.033 0.000 1.472 360 F CB -1.065 37.913 39.000 -0.037 0.000 1.108 360 F HN 0.027 nan 8.300 nan 0.000 0.596 361 G N -0.367 108.497 108.800 0.108 0.000 2.508 361 G HA2 -0.126 3.836 3.960 0.004 0.000 0.212 361 G HA3 -0.126 3.836 3.960 0.004 0.000 0.212 361 G C 0.722 175.676 174.900 0.091 0.000 1.206 361 G CA 0.160 45.304 45.100 0.074 0.000 0.822 361 G HN 0.168 nan 8.290 nan 0.000 0.550 362 D N -0.443 119.989 120.400 0.054 0.000 2.352 362 D HA 0.211 4.854 4.640 0.004 0.000 0.236 362 D C 1.172 177.554 176.300 0.136 0.000 1.148 362 D CA -0.264 53.779 54.000 0.071 0.000 0.844 362 D CB -0.045 40.763 40.800 0.014 0.000 0.933 362 D HN 0.305 nan 8.370 nan 0.000 0.507 363 F N 0.181 120.128 119.950 -0.005 0.000 2.123 363 F HA -0.106 4.423 4.527 0.003 0.000 0.289 363 F C 1.900 177.721 175.800 0.035 0.000 1.099 363 F CA 0.425 58.418 58.000 -0.012 0.000 1.234 363 F CB 0.250 39.228 39.000 -0.037 0.000 1.034 363 F HN -0.060 nan 8.300 nan 0.000 0.479 364 M N 0.218 119.979 119.600 0.269 0.000 2.562 364 M HA -0.094 4.388 4.480 0.004 0.000 0.257 364 M C 1.739 178.199 176.300 0.268 0.000 1.099 364 M CA 0.846 56.232 55.300 0.143 0.000 1.099 364 M CB -0.987 31.701 32.600 0.148 0.000 1.427 364 M HN 0.163 nan 8.290 nan 0.000 0.489 365 E N 0.900 121.271 120.200 0.285 0.000 2.038 365 E HA -0.129 4.224 4.350 0.004 0.000 0.195 365 E C -0.691 176.065 176.600 0.260 0.000 1.000 365 E CA 1.562 58.142 56.400 0.300 0.000 0.803 365 E CB -1.349 28.453 29.700 0.169 0.000 0.750 365 E HN 0.295 nan 8.360 nan 0.000 0.448 366 P HA -0.150 nan 4.420 nan 0.000 0.219 366 P C 0.897 178.259 177.300 0.104 0.000 1.146 366 P CA 1.310 64.477 63.100 0.111 0.000 0.808 366 P CB 0.029 31.761 31.700 0.054 0.000 0.779 367 K N -0.943 119.484 120.400 0.046 0.000 2.217 367 K HA -0.031 4.291 4.320 0.004 0.000 0.202 367 K C 2.068 178.703 176.600 0.058 0.000 1.051 367 K CA 0.892 57.175 56.287 -0.007 0.000 0.952 367 K CB -1.051 31.378 32.500 -0.119 0.000 0.736 367 K HN 0.217 nan 8.250 nan 0.000 0.453 368 F N 2.199 122.218 119.950 0.116 0.000 2.206 368 F HA -0.061 4.469 4.527 0.004 0.000 0.298 368 F C 2.247 178.106 175.800 0.099 0.000 1.090 368 F CA 1.137 59.198 58.000 0.101 0.000 1.323 368 F CB -0.198 38.845 39.000 0.072 0.000 1.028 368 F HN 0.112 nan 8.300 nan 0.000 0.492 369 E N -0.596 119.775 120.200 0.285 0.000 2.047 369 E HA -0.221 4.131 4.350 0.004 0.000 0.191 369 E C 2.041 178.744 176.600 0.171 0.000 0.987 369 E CA 1.347 57.861 56.400 0.190 0.000 0.799 369 E CB -0.482 29.309 29.700 0.153 0.000 0.752 369 E HN 0.399 nan 8.360 nan 0.000 0.449 370 F N 1.934 121.915 119.950 0.052 0.000 2.095 370 F HA -0.209 4.319 4.527 0.003 0.000 0.298 370 F C 2.203 178.055 175.800 0.086 0.000 1.104 370 F CA 1.537 59.556 58.000 0.031 0.000 1.232 370 F CB -0.463 38.508 39.000 -0.048 0.000 0.987 370 F HN -0.046 nan 8.300 nan 0.000 0.475 371 A N 0.299 123.113 122.820 -0.010 0.000 1.883 371 A HA -0.172 4.150 4.320 0.004 0.000 0.217 371 A C 2.331 179.901 177.584 -0.022 0.000 1.186 371 A CA 2.343 54.353 52.037 -0.046 0.000 0.624 371 A CB -1.503 17.561 19.000 0.106 0.000 0.822 371 A HN 0.328 nan 8.150 nan 0.000 0.444 372 V N 0.244 120.183 119.914 0.042 0.000 2.295 372 V HA -0.296 3.826 4.120 0.004 0.000 0.246 372 V C 2.496 178.575 176.094 -0.024 0.000 1.049 372 V CA 2.406 64.728 62.300 0.036 0.000 1.024 372 V CB -0.714 31.151 31.823 0.069 0.000 0.648 372 V HN 0.551 nan 8.190 nan 0.000 0.447 373 K N -0.747 119.623 120.400 -0.050 0.000 2.002 373 K HA -0.184 4.138 4.320 0.004 0.000 0.209 373 K C 2.164 178.695 176.600 -0.116 0.000 1.048 373 K CA 1.863 58.109 56.287 -0.070 0.000 0.930 373 K CB -0.488 31.983 32.500 -0.049 0.000 0.714 373 K HN 0.379 nan 8.250 nan 0.000 0.438 374 F N 3.265 122.968 119.950 -0.411 0.000 2.091 374 F HA -0.247 4.281 4.527 0.003 0.000 0.299 374 F C 1.822 177.463 175.800 -0.265 0.000 1.103 374 F CA 1.573 59.307 58.000 -0.443 0.000 1.228 374 F CB -0.368 38.158 39.000 -0.790 0.000 0.984 374 F HN 0.060 nan 8.300 nan 0.000 0.477 375 N N 0.575 119.188 118.700 -0.145 0.000 2.348 375 N HA -0.139 4.603 4.740 0.004 0.000 0.185 375 N C 1.903 177.302 175.510 -0.184 0.000 1.019 375 N CA 1.111 54.068 53.050 -0.156 0.000 0.880 375 N CB -0.659 37.816 38.487 -0.021 0.000 0.965 375 N HN 0.430 nan 8.380 nan 0.000 0.437 376 A N 0.807 123.526 122.820 -0.167 0.000 2.019 376 A HA -0.042 4.281 4.320 0.004 0.000 0.219 376 A C 2.123 179.595 177.584 -0.186 0.000 1.164 376 A CA 0.690 52.644 52.037 -0.137 0.000 0.644 376 A CB -0.563 18.374 19.000 -0.104 0.000 0.805 376 A HN 0.260 nan 8.150 nan 0.000 0.449 377 L N -0.842 120.202 121.223 -0.299 0.000 2.549 377 L HA -0.067 4.276 4.340 0.004 0.000 0.229 377 L C 0.322 177.006 176.870 -0.310 0.000 1.158 377 L CA 0.582 55.218 54.840 -0.340 0.000 0.842 377 L CB -0.761 40.998 42.059 -0.499 0.000 0.952 377 L HN 0.453 nan 8.230 nan 0.000 0.452 378 E N 0.349 120.404 120.200 -0.241 0.000 2.297 378 E HA -0.220 4.132 4.350 0.004 0.000 0.228 378 E C -0.439 176.103 176.600 -0.096 0.000 1.213 378 E CA -0.090 56.231 56.400 -0.131 0.000 0.712 378 E CB -0.983 28.688 29.700 -0.049 0.000 1.202 378 E HN 0.160 nan 8.360 nan 0.000 0.376 379 L N 1.090 122.188 121.223 -0.207 0.000 2.439 379 L HA 0.277 4.619 4.340 0.004 0.000 0.261 379 L C 0.868 177.726 176.870 -0.019 0.000 1.153 379 L CA 0.314 55.072 54.840 -0.137 0.000 0.808 379 L CB 0.721 42.607 42.059 -0.288 0.000 1.126 379 L HN 0.210 nan 8.230 nan 0.000 0.460 380 D N -1.563 118.860 120.400 0.039 0.000 2.650 380 D HA 0.240 4.882 4.640 0.004 0.000 0.255 380 D C 0.258 176.575 176.300 0.027 0.000 1.135 380 D CA -0.499 53.523 54.000 0.037 0.000 1.099 380 D CB 0.464 41.278 40.800 0.022 0.000 1.273 380 D HN 0.377 nan 8.370 nan 0.000 0.628 381 D N -0.541 119.896 120.400 0.063 0.000 2.144 381 D HA -0.165 4.477 4.640 0.004 0.000 0.199 381 D C 1.996 178.250 176.300 -0.077 0.000 0.984 381 D CA 2.027 56.033 54.000 0.010 0.000 0.834 381 D CB -0.306 40.660 40.800 0.276 0.000 0.955 381 D HN 0.489 nan 8.370 nan 0.000 0.465 382 S N 0.913 116.614 115.700 0.001 0.000 2.399 382 S HA -0.156 4.317 4.470 0.004 0.000 0.231 382 S C 1.471 176.058 174.600 -0.022 0.000 1.022 382 S CA 1.034 59.186 58.200 -0.080 0.000 0.983 382 S CB -0.077 62.913 63.200 -0.350 0.000 0.803 382 S HN 0.109 nan 8.310 nan 0.000 0.480 383 D N 1.938 122.337 120.400 -0.003 0.000 2.110 383 D HA 0.108 4.750 4.640 0.004 0.000 0.202 383 D C 2.059 178.413 176.300 0.090 0.000 0.975 383 D CA 0.805 54.838 54.000 0.055 0.000 0.839 383 D CB -0.514 40.324 40.800 0.063 0.000 0.996 383 D HN 0.347 nan 8.370 nan 0.000 0.464 384 L N 1.220 122.469 121.223 0.044 0.000 2.127 384 L HA -0.168 4.174 4.340 0.004 0.000 0.211 384 L C 2.552 179.469 176.870 0.079 0.000 1.089 384 L CA 0.929 55.859 54.840 0.149 0.000 0.757 384 L CB -0.409 41.722 42.059 0.121 0.000 0.899 384 L HN -0.035 nan 8.230 nan 0.000 0.434 385 A N 0.658 123.371 122.820 -0.179 0.000 1.865 385 A HA -0.227 4.095 4.320 0.004 0.000 0.217 385 A C 2.193 179.921 177.584 0.239 0.000 1.191 385 A CA 2.014 54.016 52.037 -0.058 0.000 0.623 385 A CB -0.728 18.250 19.000 -0.037 0.000 0.826 385 A HN 0.379 nan 8.150 nan 0.000 0.444 386 I N -2.108 118.594 120.570 0.219 0.000 2.252 386 I HA -0.181 3.991 4.170 0.004 0.000 0.245 386 I C 2.344 178.627 176.117 0.277 0.000 1.102 386 I CA 1.337 62.783 61.300 0.244 0.000 1.385 386 I CB -0.425 37.696 38.000 0.202 0.000 1.064 386 I HN 0.389 nan 8.210 nan 0.000 0.414 387 F N 2.117 122.157 119.950 0.151 0.000 2.091 387 F HA -0.263 4.265 4.527 0.003 0.000 0.299 387 F C 2.353 178.255 175.800 0.169 0.000 1.103 387 F CA 1.579 59.678 58.000 0.165 0.000 1.228 387 F CB -0.286 38.818 39.000 0.173 0.000 0.984 387 F HN -0.100 nan 8.300 nan 0.000 0.477 388 I N 0.849 121.460 120.570 0.068 0.000 2.163 388 I HA -0.310 3.862 4.170 0.004 0.000 0.243 388 I C 2.778 178.938 176.117 0.071 0.000 1.085 388 I CA 1.515 62.815 61.300 -0.000 0.000 1.347 388 I CB -2.255 35.816 38.000 0.119 0.000 1.044 388 I HN 0.242 nan 8.210 nan 0.000 0.408 389 A N 0.730 123.681 122.820 0.218 0.000 1.883 389 A HA -0.168 4.154 4.320 0.004 0.000 0.217 389 A C 2.555 180.174 177.584 0.058 0.000 1.186 389 A CA 2.085 54.222 52.037 0.168 0.000 0.624 389 A CB -1.079 18.030 19.000 0.182 0.000 0.822 389 A HN 0.258 nan 8.150 nan 0.000 0.444 390 V N 0.328 120.267 119.914 0.041 0.000 2.392 390 V HA -0.302 3.821 4.120 0.004 0.000 0.249 390 V C 2.404 178.475 176.094 -0.038 0.000 1.059 390 V CA 2.106 64.421 62.300 0.025 0.000 1.051 390 V CB -0.728 31.138 31.823 0.072 0.000 0.658 390 V HN 0.580 nan 8.190 nan 0.000 0.455 391 I N -0.566 119.914 120.570 -0.149 0.000 2.252 391 I HA -0.227 3.946 4.170 0.004 0.000 0.245 391 I C 2.286 178.382 176.117 -0.035 0.000 1.102 391 I CA 1.692 62.909 61.300 -0.138 0.000 1.385 391 I CB -0.311 37.542 38.000 -0.246 0.000 1.064 391 I HN 0.240 nan 8.210 nan 0.000 0.414 392 I N 0.501 121.060 120.570 -0.019 0.000 2.226 392 I HA -0.236 3.936 4.170 0.004 0.000 0.245 392 I C 1.291 177.446 176.117 0.063 0.000 1.100 392 I CA 0.973 62.280 61.300 0.011 0.000 1.374 392 I CB -0.122 37.842 38.000 -0.059 0.000 1.057 392 I HN 0.170 nan 8.210 nan 0.000 0.413 393 L N 1.786 123.046 121.223 0.061 0.000 2.955 393 L HA 0.145 4.487 4.340 0.004 0.000 0.238 393 L C 0.241 177.156 176.870 0.075 0.000 1.359 393 L CA 0.454 55.353 54.840 0.099 0.000 1.214 393 L CB -1.178 40.940 42.059 0.098 0.000 1.600 393 L HN 0.078 nan 8.230 nan 0.000 0.442 394 S N 0.177 115.918 115.700 0.067 0.000 2.465 394 S HA 0.318 4.790 4.470 0.004 0.000 0.279 394 S C 1.306 175.932 174.600 0.044 0.000 1.201 394 S CA -0.339 57.889 58.200 0.047 0.000 1.053 394 S CB 1.573 64.795 63.200 0.037 0.000 0.953 394 S HN 0.587 nan 8.310 nan 0.000 0.488 395 G N 1.470 110.290 108.800 0.033 0.000 3.181 395 G HA2 0.016 3.978 3.960 0.004 0.000 0.219 395 G HA3 0.016 3.978 3.960 0.004 0.000 0.219 395 G C 0.510 175.411 174.900 0.001 0.000 1.182 395 G CA -0.227 44.887 45.100 0.023 0.000 0.791 395 G HN 0.762 nan 8.290 nan 0.000 0.537 396 D N -0.573 119.819 120.400 -0.012 0.000 2.431 396 D HA 0.060 4.702 4.640 0.004 0.000 0.213 396 D C 0.668 176.915 176.300 -0.089 0.000 1.130 396 D CA -0.539 53.438 54.000 -0.038 0.000 0.834 396 D CB 0.151 40.933 40.800 -0.030 0.000 0.985 396 D HN -0.116 nan 8.370 nan 0.000 0.504 397 R N 2.336 122.779 120.500 -0.095 0.000 2.537 397 R HA 0.245 4.587 4.340 0.004 0.000 0.280 397 R C -2.098 174.053 176.300 -0.248 0.000 1.058 397 R CA -1.546 54.419 56.100 -0.225 0.000 1.057 397 R CB -0.596 29.648 30.300 -0.093 0.000 0.973 397 R HN 0.230 nan 8.270 nan 0.000 0.438 398 P HA 0.036 nan 4.420 nan 0.000 0.271 398 P C 0.480 177.728 177.300 -0.086 0.000 1.216 398 P CA 0.282 63.240 63.100 -0.236 0.000 0.771 398 P CB 0.679 32.218 31.700 -0.269 0.000 0.864 399 G N 1.879 110.664 108.800 -0.025 0.000 2.157 399 G HA2 -0.229 3.733 3.960 0.004 0.000 0.248 399 G HA3 -0.229 3.733 3.960 0.004 0.000 0.248 399 G C 0.100 175.016 174.900 0.027 0.000 0.979 399 G CA -0.235 44.879 45.100 0.022 0.000 0.650 399 G HN 0.473 nan 8.290 nan 0.000 0.529 400 L N -0.001 121.230 121.223 0.013 0.000 2.483 400 L HA 0.282 4.624 4.340 0.004 0.000 0.276 400 L C 2.053 178.929 176.870 0.010 0.000 1.213 400 L CA -0.183 54.668 54.840 0.018 0.000 0.843 400 L CB 0.506 42.572 42.059 0.013 0.000 1.107 400 L HN 0.108 nan 8.230 nan 0.000 0.487 401 L N 1.197 122.424 121.223 0.007 0.000 2.316 401 L HA 0.140 4.482 4.340 0.004 0.000 0.207 401 L C 0.520 177.389 176.870 -0.002 0.000 1.070 401 L CA 0.449 55.289 54.840 0.001 0.000 0.820 401 L CB 0.023 42.080 42.059 -0.002 0.000 0.992 401 L HN 0.619 nan 8.230 nan 0.000 0.466 402 N N -0.654 118.044 118.700 -0.003 0.000 2.609 402 N HA 0.169 4.911 4.740 0.004 0.000 0.268 402 N C 0.149 175.659 175.510 0.001 0.000 1.106 402 N CA -0.105 52.943 53.050 -0.004 0.000 0.823 402 N CB 1.697 40.179 38.487 -0.009 0.000 1.263 402 N HN -0.243 nan 8.380 nan 0.000 0.533 403 V N 3.530 123.447 119.914 0.005 0.000 2.591 403 V HA -0.104 4.018 4.120 0.004 0.000 0.249 403 V C 2.409 178.511 176.094 0.013 0.000 1.053 403 V CA 1.311 63.617 62.300 0.010 0.000 1.068 403 V CB -0.420 31.408 31.823 0.008 0.000 0.689 403 V HN 0.651 nan 8.190 nan 0.000 0.462 404 K N 1.202 121.608 120.400 0.010 0.000 2.001 404 K HA -0.228 4.095 4.320 0.004 0.000 0.223 404 K C -0.017 176.592 176.600 0.015 0.000 1.055 404 K CA 2.553 58.847 56.287 0.012 0.000 0.965 404 K CB -1.386 31.118 32.500 0.007 0.000 0.730 404 K HN 0.408 nan 8.250 nan 0.000 0.449 405 P HA -0.194 nan 4.420 nan 0.000 0.217 405 P C 1.578 178.894 177.300 0.027 0.000 1.148 405 P CA 1.647 64.755 63.100 0.013 0.000 0.828 405 P CB -0.168 31.532 31.700 0.001 0.000 0.783 406 I N 0.401 120.990 120.570 0.031 0.000 2.163 406 I HA -0.190 3.982 4.170 0.004 0.000 0.240 406 I C 2.528 178.677 176.117 0.054 0.000 1.081 406 I CA 1.547 62.878 61.300 0.053 0.000 1.353 406 I CB -0.810 37.222 38.000 0.054 0.000 1.054 406 I HN -0.033 nan 8.210 nan 0.000 0.407 407 E N 0.684 120.909 120.200 0.042 0.000 2.268 407 E HA -0.199 4.153 4.350 0.004 0.000 0.195 407 E C 1.523 178.149 176.600 0.044 0.000 0.995 407 E CA 0.855 57.281 56.400 0.043 0.000 0.836 407 E CB -0.081 29.639 29.700 0.034 0.000 0.763 407 E HN 0.492 nan 8.360 nan 0.000 0.491 408 D N 0.731 121.153 120.400 0.038 0.000 2.149 408 D HA -0.082 4.560 4.640 0.004 0.000 0.201 408 D C 2.026 178.350 176.300 0.040 0.000 0.972 408 D CA 0.796 54.816 54.000 0.034 0.000 0.835 408 D CB 0.062 40.877 40.800 0.025 0.000 0.966 408 D HN 0.211 nan 8.370 nan 0.000 0.476 409 I N 0.790 121.388 120.570 0.047 0.000 2.233 409 I HA -0.222 3.950 4.170 0.004 0.000 0.243 409 I C 2.692 178.847 176.117 0.062 0.000 1.093 409 I CA 0.752 62.084 61.300 0.053 0.000 1.380 409 I CB -0.244 37.797 38.000 0.068 0.000 1.067 409 I HN -0.048 nan 8.210 nan 0.000 0.413 410 Q N 0.793 120.634 119.800 0.068 0.000 2.112 410 Q HA -0.328 4.014 4.340 0.004 0.000 0.206 410 Q C 1.755 177.804 176.000 0.083 0.000 0.987 410 Q CA 2.485 58.333 55.803 0.076 0.000 0.858 410 Q CB -0.136 28.645 28.738 0.072 0.000 0.905 410 Q HN 0.457 nan 8.270 nan 0.000 0.420 411 D N -0.271 120.172 120.400 0.071 0.000 2.149 411 D HA -0.182 4.460 4.640 0.004 0.000 0.198 411 D C 1.567 177.909 176.300 0.070 0.000 0.990 411 D CA 1.580 55.624 54.000 0.074 0.000 0.839 411 D CB -0.223 40.611 40.800 0.057 0.000 0.948 411 D HN 0.321 nan 8.370 nan 0.000 0.460 412 N N -1.070 117.664 118.700 0.057 0.000 2.216 412 N HA -0.064 4.678 4.740 0.004 0.000 0.183 412 N C 1.845 177.390 175.510 0.058 0.000 1.017 412 N CA 0.296 53.374 53.050 0.047 0.000 0.861 412 N CB 0.053 38.561 38.487 0.034 0.000 0.986 412 N HN 0.196 nan 8.380 nan 0.000 0.428 413 L N 0.734 122.003 121.223 0.076 0.000 2.141 413 L HA -0.101 4.241 4.340 0.004 0.000 0.209 413 L C 2.120 179.068 176.870 0.129 0.000 1.094 413 L CA 0.577 55.476 54.840 0.098 0.000 0.763 413 L CB -0.194 41.927 42.059 0.104 0.000 0.908 413 L HN 0.242 nan 8.230 nan 0.000 0.437 414 L N -0.935 120.377 121.223 0.148 0.000 2.093 414 L HA -0.200 4.142 4.340 0.004 0.000 0.208 414 L C 2.633 179.569 176.870 0.111 0.000 1.085 414 L CA 1.166 56.144 54.840 0.230 0.000 0.755 414 L CB -0.349 41.868 42.059 0.264 0.000 0.904 414 L HN 0.319 nan 8.230 nan 0.000 0.435 415 Q N -0.446 119.384 119.800 0.050 0.000 2.119 415 Q HA -0.167 4.176 4.340 0.004 0.000 0.201 415 Q C 2.424 178.389 176.000 -0.058 0.000 0.972 415 Q CA 1.514 57.300 55.803 -0.029 0.000 0.847 415 Q CB -0.196 28.541 28.738 -0.003 0.000 0.903 415 Q HN 0.552 nan 8.270 nan 0.000 0.433 416 A N 0.688 123.508 122.820 -0.001 0.000 1.898 416 A HA -0.164 4.158 4.320 0.004 0.000 0.216 416 A C 2.006 179.587 177.584 -0.005 0.000 1.181 416 A CA 1.012 53.052 52.037 0.006 0.000 0.620 416 A CB -0.532 18.496 19.000 0.046 0.000 0.819 416 A HN 0.338 nan 8.150 nan 0.000 0.442 417 L N 0.214 121.453 121.223 0.027 0.000 2.046 417 L HA -0.142 4.200 4.340 0.004 0.000 0.208 417 L C 2.295 179.083 176.870 -0.137 0.000 1.077 417 L CA 2.660 57.535 54.840 0.058 0.000 0.747 417 L CB -0.697 41.519 42.059 0.262 0.000 0.896 417 L HN 0.624 nan 8.230 nan 0.000 0.432 418 E N -0.784 119.129 120.200 -0.480 0.000 2.049 418 E HA -0.300 4.052 4.350 0.004 0.000 0.198 418 E C 2.196 178.589 176.600 -0.346 0.000 1.007 418 E CA 1.909 57.807 56.400 -0.837 0.000 0.809 418 E CB -0.323 28.781 29.700 -0.993 0.000 0.749 418 E HN 0.415 nan 8.360 nan 0.000 0.450 419 L N 1.296 122.394 121.223 -0.209 0.000 2.027 419 L HA -0.195 4.147 4.340 0.004 0.000 0.206 419 L C 2.525 179.354 176.870 -0.068 0.000 1.074 419 L CA 2.203 56.975 54.840 -0.113 0.000 0.745 419 L CB -0.924 41.090 42.059 -0.075 0.000 0.898 419 L HN 0.209 nan 8.230 nan 0.000 0.433 420 Q N -0.270 119.502 119.800 -0.047 0.000 2.112 420 Q HA -0.227 4.115 4.340 0.004 0.000 0.206 420 Q C 2.041 178.055 176.000 0.025 0.000 0.987 420 Q CA 2.369 58.166 55.803 -0.009 0.000 0.858 420 Q CB -0.608 28.141 28.738 0.020 0.000 0.905 420 Q HN 0.638 nan 8.270 nan 0.000 0.420 421 L N -0.410 120.830 121.223 0.029 0.000 2.109 421 L HA -0.116 4.226 4.340 0.004 0.000 0.207 421 L C 2.452 179.374 176.870 0.086 0.000 1.086 421 L CA 1.359 56.262 54.840 0.104 0.000 0.760 421 L CB -0.380 41.712 42.059 0.055 0.000 0.910 421 L HN 0.173 nan 8.230 nan 0.000 0.437 422 K N 0.252 120.656 120.400 0.006 0.000 2.026 422 K HA -0.135 4.187 4.320 0.004 0.000 0.208 422 K C 2.091 178.691 176.600 -0.000 0.000 1.048 422 K CA 1.241 57.529 56.287 0.000 0.000 0.929 422 K CB -0.175 32.305 32.500 -0.033 0.000 0.713 422 K HN 0.214 nan 8.250 nan 0.000 0.439 423 L N 0.566 121.778 121.223 -0.018 0.000 2.044 423 L HA -0.144 4.199 4.340 0.004 0.000 0.205 423 L C 2.180 179.011 176.870 -0.064 0.000 1.075 423 L CA 1.011 55.829 54.840 -0.037 0.000 0.747 423 L CB -0.429 41.604 42.059 -0.043 0.000 0.903 423 L HN 0.175 nan 8.230 nan 0.000 0.435 424 N N -1.138 117.513 118.700 -0.081 0.000 2.409 424 N HA -0.118 4.624 4.740 0.004 0.000 0.179 424 N C 0.487 175.741 175.510 -0.427 0.000 1.032 424 N CA 0.848 53.760 53.050 -0.230 0.000 0.898 424 N CB 0.252 38.602 38.487 -0.228 0.000 0.971 424 N HN 0.308 nan 8.380 nan 0.000 0.441 425 H N -1.149 117.894 119.070 -0.045 0.000 2.616 425 H HA 0.195 4.753 4.556 0.004 0.000 0.229 425 H C -1.831 173.477 175.328 -0.033 0.000 1.418 425 H CA -1.078 54.945 56.048 -0.041 0.000 1.248 425 H CB 1.267 31.002 29.762 -0.045 0.000 1.822 425 H HN 0.283 nan 8.280 nan 0.000 0.522 426 P HA -0.170 nan 4.420 nan 0.000 0.216 426 P C 0.970 178.284 177.300 0.023 0.000 1.150 426 P CA 1.253 64.365 63.100 0.018 0.000 0.843 426 P CB 0.601 32.297 31.700 -0.007 0.000 0.787 427 E N -0.337 119.878 120.200 0.025 0.000 2.476 427 E HA 0.080 4.433 4.350 0.004 0.000 0.191 427 E C 0.423 177.036 176.600 0.023 0.000 1.064 427 E CA 0.169 56.580 56.400 0.018 0.000 0.866 427 E CB -0.211 29.495 29.700 0.010 0.000 0.952 427 E HN 0.081 nan 8.360 nan 0.000 0.492 428 S N 0.726 116.450 115.700 0.039 0.000 2.488 428 S HA 0.215 4.687 4.470 0.004 0.000 0.310 428 S C -0.130 174.475 174.600 0.008 0.000 1.093 428 S CA -0.335 57.875 58.200 0.016 0.000 1.129 428 S CB 0.454 63.659 63.200 0.008 0.000 0.989 428 S HN -0.006 nan 8.310 nan 0.000 0.479 429 S N 3.387 119.088 115.700 0.003 0.000 2.549 429 S HA 0.118 4.590 4.470 0.004 0.000 0.283 429 S C 0.602 175.207 174.600 0.009 0.000 1.320 429 S CA 0.127 58.333 58.200 0.009 0.000 1.058 429 S CB 0.106 63.309 63.200 0.006 0.000 0.882 429 S HN 0.821 nan 8.310 nan 0.000 0.498 430 Q N 1.281 121.100 119.800 0.032 0.000 2.426 430 Q HA -0.227 4.115 4.340 0.004 0.000 0.254 430 Q C 0.744 176.766 176.000 0.037 0.000 1.017 430 Q CA 0.704 56.537 55.803 0.050 0.000 1.083 430 Q CB -2.023 26.732 28.738 0.029 0.000 1.552 430 Q HN 0.774 nan 8.270 nan 0.000 0.532 431 L N -0.581 120.652 121.223 0.017 0.000 2.081 431 L HA -0.155 4.187 4.340 0.004 0.000 0.212 431 L C 1.824 178.706 176.870 0.020 0.000 1.080 431 L CA 2.308 57.123 54.840 -0.042 0.000 0.754 431 L CB -0.646 41.339 42.059 -0.122 0.000 0.893 431 L HN 0.339 nan 8.230 nan 0.000 0.433 432 F N 0.663 120.572 119.950 -0.068 0.000 2.043 432 F HA -0.266 4.262 4.527 0.002 0.000 0.297 432 F C 2.358 178.149 175.800 -0.015 0.000 1.121 432 F CA 1.820 59.800 58.000 -0.034 0.000 1.199 432 F CB -1.129 37.870 39.000 -0.002 0.000 0.968 432 F HN 0.185 nan 8.300 nan 0.000 0.478 433 A N 0.356 123.125 122.820 -0.084 0.000 1.883 433 A HA -0.260 4.062 4.320 0.004 0.000 0.217 433 A C 2.281 179.776 177.584 -0.149 0.000 1.186 433 A CA 2.217 54.141 52.037 -0.190 0.000 0.624 433 A CB -0.839 18.130 19.000 -0.052 0.000 0.822 433 A HN 0.514 nan 8.150 nan 0.000 0.444 434 K N -0.947 119.399 120.400 -0.091 0.000 2.103 434 K HA -0.136 4.186 4.320 0.004 0.000 0.207 434 K C 1.905 178.449 176.600 -0.094 0.000 1.048 434 K CA 1.379 57.617 56.287 -0.082 0.000 0.930 434 K CB -0.386 32.063 32.500 -0.085 0.000 0.716 434 K HN 0.398 nan 8.250 nan 0.000 0.444 435 L N 1.450 122.591 121.223 -0.137 0.000 2.056 435 L HA -0.113 4.229 4.340 0.004 0.000 0.207 435 L C 1.845 178.680 176.870 -0.059 0.000 1.078 435 L CA 1.512 56.252 54.840 -0.165 0.000 0.749 435 L CB -0.398 41.521 42.059 -0.233 0.000 0.901 435 L HN 0.140 nan 8.230 nan 0.000 0.433 436 L N -0.381 120.771 121.223 -0.118 0.000 2.083 436 L HA -0.227 4.115 4.340 0.004 0.000 0.209 436 L C 2.551 179.429 176.870 0.013 0.000 1.083 436 L CA 1.582 56.389 54.840 -0.054 0.000 0.752 436 L CB -0.657 41.246 42.059 -0.260 0.000 0.899 436 L HN 0.531 nan 8.230 nan 0.000 0.433 437 Q N -0.671 119.119 119.800 -0.017 0.000 2.515 437 Q HA -0.159 4.183 4.340 0.004 0.000 0.212 437 Q C 1.506 177.553 176.000 0.078 0.000 0.970 437 Q CA 0.648 56.463 55.803 0.020 0.000 0.941 437 Q CB -0.135 28.602 28.738 -0.002 0.000 0.998 437 Q HN 0.142 nan 8.270 nan 0.000 0.518 438 K N 0.652 121.127 120.400 0.125 0.000 2.486 438 K HA 0.147 4.469 4.320 0.004 0.000 0.194 438 K C 1.286 178.044 176.600 0.263 0.000 1.033 438 K CA 0.574 56.996 56.287 0.224 0.000 1.004 438 K CB 0.117 32.799 32.500 0.302 0.000 0.798 438 K HN 0.241 nan 8.250 nan 0.000 0.495 439 M N -0.188 119.540 119.600 0.213 0.000 2.619 439 M HA -0.072 4.410 4.480 0.004 0.000 0.251 439 M C 1.262 177.617 176.300 0.092 0.000 1.106 439 M CA 1.024 56.426 55.300 0.171 0.000 1.086 439 M CB 0.091 32.781 32.600 0.150 0.000 1.465 439 M HN 0.179 nan 8.290 nan 0.000 0.506 440 T N -3.541 111.063 114.554 0.084 0.000 3.009 440 T HA -0.005 4.347 4.350 0.004 0.000 0.258 440 T C 1.091 175.812 174.700 0.036 0.000 1.063 440 T CA 1.101 63.230 62.100 0.048 0.000 1.139 440 T CB -0.351 68.542 68.868 0.042 0.000 0.890 440 T HN 0.244 nan 8.240 nan 0.000 0.471 441 D N 1.695 122.144 120.400 0.081 0.000 2.117 441 D HA 0.047 4.689 4.640 0.004 0.000 0.198 441 D C 2.043 178.268 176.300 -0.125 0.000 0.982 441 D CA 0.714 54.758 54.000 0.074 0.000 0.828 441 D CB -0.396 40.587 40.800 0.307 0.000 0.967 441 D HN 0.267 nan 8.370 nan 0.000 0.464 442 L N 0.364 121.505 121.223 -0.137 0.000 1.994 442 L HA -0.142 4.201 4.340 0.004 0.000 0.208 442 L C 2.485 179.240 176.870 -0.192 0.000 1.071 442 L CA 1.305 55.966 54.840 -0.298 0.000 0.745 442 L CB -0.278 41.710 42.059 -0.118 0.000 0.892 442 L HN 0.011 nan 8.230 nan 0.000 0.431 443 R N -0.819 119.635 120.500 -0.076 0.000 2.115 443 R HA -0.156 4.186 4.340 0.004 0.000 0.230 443 R C 2.276 178.540 176.300 -0.058 0.000 1.111 443 R CA 0.765 56.842 56.100 -0.039 0.000 0.976 443 R CB -0.239 30.058 30.300 -0.004 0.000 0.870 443 R HN 0.401 nan 8.270 nan 0.000 0.445 444 Q N 0.762 120.516 119.800 -0.077 0.000 2.079 444 Q HA -0.079 4.263 4.340 0.004 0.000 0.200 444 Q C 2.156 178.084 176.000 -0.120 0.000 0.974 444 Q CA 1.065 56.825 55.803 -0.072 0.000 0.840 444 Q CB 0.056 28.763 28.738 -0.051 0.000 0.898 444 Q HN 0.275 nan 8.270 nan 0.000 0.430 445 I N 0.299 120.731 120.570 -0.230 0.000 2.099 445 I HA -0.265 3.907 4.170 0.004 0.000 0.239 445 I C 2.452 178.402 176.117 -0.278 0.000 1.066 445 I CA 1.031 62.107 61.300 -0.373 0.000 1.324 445 I CB -1.217 36.330 38.000 -0.755 0.000 1.037 445 I HN 0.013 nan 8.210 nan 0.000 0.401 446 V N 0.687 120.485 119.914 -0.194 0.000 2.324 446 V HA -0.304 3.818 4.120 0.004 0.000 0.250 446 V C 2.551 178.674 176.094 0.047 0.000 1.060 446 V CA 2.386 64.702 62.300 0.027 0.000 1.042 446 V CB -1.283 30.597 31.823 0.094 0.000 0.650 446 V HN 0.459 nan 8.190 nan 0.000 0.450 447 T N -0.621 113.933 114.554 -0.000 0.000 2.708 447 T HA -0.253 4.100 4.350 0.004 0.000 0.266 447 T C 1.904 176.609 174.700 0.008 0.000 1.037 447 T CA 1.862 63.963 62.100 0.002 0.000 1.146 447 T CB -0.247 68.614 68.868 -0.012 0.000 0.865 447 T HN 0.648 nan 8.240 nan 0.000 0.435 448 E N -0.150 120.050 120.200 -0.000 0.000 2.204 448 E HA -0.184 4.168 4.350 0.004 0.000 0.194 448 E C 1.903 178.564 176.600 0.102 0.000 0.989 448 E CA 0.790 57.195 56.400 0.008 0.000 0.824 448 E CB -0.067 29.620 29.700 -0.021 0.000 0.756 448 E HN 0.720 nan 8.360 nan 0.000 0.477 449 H N -0.147 118.949 119.070 0.044 0.000 2.253 449 H HA -0.152 4.406 4.556 0.003 0.000 0.299 449 H C 2.349 177.752 175.328 0.125 0.000 1.064 449 H CA 2.248 58.421 56.048 0.209 0.000 1.264 449 H CB -0.060 29.804 29.762 0.169 0.000 1.371 449 H HN 0.200 nan 8.280 nan 0.000 0.493 450 V N -0.038 119.868 119.914 -0.014 0.000 2.453 450 V HA -0.272 3.850 4.120 0.004 0.000 0.252 450 V C 2.268 178.324 176.094 -0.062 0.000 1.068 450 V CA 2.292 64.521 62.300 -0.119 0.000 1.070 450 V CB -0.975 30.777 31.823 -0.118 0.000 0.664 450 V HN 0.581 nan 8.190 nan 0.000 0.461 451 Q N -0.124 119.652 119.800 -0.041 0.000 2.096 451 Q HA -0.202 4.141 4.340 0.004 0.000 0.204 451 Q C 2.021 177.945 176.000 -0.127 0.000 0.982 451 Q CA 2.374 58.134 55.803 -0.071 0.000 0.850 451 Q CB -0.105 28.594 28.738 -0.065 0.000 0.901 451 Q HN 0.664 nan 8.270 nan 0.000 0.422 452 L N 0.058 121.173 121.223 -0.181 0.000 2.529 452 L HA -0.011 4.332 4.340 0.004 0.000 0.223 452 L C 1.892 178.597 176.870 -0.275 0.000 1.113 452 L CA 0.254 54.877 54.840 -0.361 0.000 0.861 452 L CB -0.035 41.549 42.059 -0.792 0.000 1.012 452 L HN 0.197 nan 8.230 nan 0.000 0.461 453 L N -1.015 120.155 121.223 -0.089 0.000 2.240 453 L HA -0.062 4.280 4.340 0.004 0.000 0.211 453 L C 2.422 179.278 176.870 -0.022 0.000 1.106 453 L CA 1.437 56.287 54.840 0.016 0.000 0.793 453 L CB -0.396 41.673 42.059 0.016 0.000 0.927 453 L HN 0.271 nan 8.230 nan 0.000 0.446 454 Q N -1.045 118.719 119.800 -0.060 0.000 2.187 454 Q HA -0.043 4.299 4.340 0.004 0.000 0.199 454 Q C 2.162 178.121 176.000 -0.068 0.000 0.957 454 Q CA 1.207 56.980 55.803 -0.049 0.000 0.857 454 Q CB 0.142 28.850 28.738 -0.050 0.000 0.929 454 Q HN 0.398 nan 8.270 nan 0.000 0.453 455 V N 0.758 120.602 119.914 -0.118 0.000 2.548 455 V HA -0.184 3.938 4.120 0.004 0.000 0.249 455 V C 2.179 178.186 176.094 -0.145 0.000 1.055 455 V CA 1.060 63.274 62.300 -0.144 0.000 1.065 455 V CB -0.407 31.291 31.823 -0.210 0.000 0.681 455 V HN 0.271 nan 8.190 nan 0.000 0.462 456 I N 0.213 120.694 120.570 -0.149 0.000 2.676 456 I HA -0.140 4.032 4.170 0.004 0.000 0.259 456 I C 2.346 178.465 176.117 0.003 0.000 1.194 456 I CA 0.942 62.182 61.300 -0.100 0.000 1.473 456 I CB -0.271 37.712 38.000 -0.028 0.000 1.096 456 I HN 0.215 nan 8.210 nan 0.000 0.443 457 K N 2.187 122.590 120.400 0.005 0.000 2.574 457 K HA -0.075 4.247 4.320 0.004 0.000 0.193 457 K C 0.267 176.875 176.600 0.012 0.000 1.035 457 K CA 1.046 57.349 56.287 0.027 0.000 0.982 457 K CB -0.110 32.401 32.500 0.018 0.000 0.795 457 K HN 0.210 nan 8.250 nan 0.000 0.491 458 K N 0.082 120.476 120.400 -0.010 0.000 3.022 458 K HA 0.166 4.489 4.320 0.004 0.000 0.178 458 K C -0.832 175.760 176.600 -0.013 0.000 1.089 458 K CA -0.348 55.931 56.287 -0.012 0.000 0.916 458 K CB 1.274 33.757 32.500 -0.028 0.000 1.159 458 K HN -0.028 nan 8.250 nan 0.000 0.592 468 L N 0.200 121.398 121.223 -0.043 0.000 2.558 468 L HA 0.190 4.533 4.340 0.004 0.000 0.225 468 L C 1.939 178.757 176.870 -0.087 0.000 1.128 468 L CA 0.673 55.483 54.840 -0.050 0.000 0.868 468 L CB -0.431 41.602 42.059 -0.043 0.000 1.006 468 L HN 0.241 nan 8.230 nan 0.000 0.454 469 L N -0.336 120.819 121.223 -0.113 0.000 2.072 469 L HA -0.161 4.181 4.340 0.004 0.000 0.205 469 L C 2.292 179.023 176.870 -0.233 0.000 1.079 469 L CA 1.685 56.393 54.840 -0.221 0.000 0.752 469 L CB -0.846 41.089 42.059 -0.206 0.000 0.906 469 L HN 0.541 nan 8.230 nan 0.000 0.436 470 Q N -0.494 119.248 119.800 -0.098 0.000 2.248 470 Q HA -0.226 4.117 4.340 0.004 0.000 0.208 470 Q C 1.720 177.713 176.000 -0.012 0.000 0.984 470 Q CA 1.450 57.240 55.803 -0.021 0.000 0.875 470 Q CB 0.262 29.008 28.738 0.013 0.000 0.910 470 Q HN 0.499 nan 8.270 nan 0.000 0.433 471 E N 0.590 120.765 120.200 -0.042 0.000 2.015 471 E HA -0.170 4.182 4.350 0.004 0.000 0.191 471 E C 2.162 178.750 176.600 -0.020 0.000 0.991 471 E CA 1.126 57.512 56.400 -0.024 0.000 0.802 471 E CB -0.403 29.277 29.700 -0.032 0.000 0.759 471 E HN 0.474 nan 8.360 nan 0.000 0.447 472 I N 0.663 121.187 120.570 -0.077 0.000 2.113 472 I HA -0.330 3.842 4.170 0.004 0.000 0.242 472 I C 2.518 178.700 176.117 0.107 0.000 1.064 472 I CA 1.588 62.855 61.300 -0.055 0.000 1.320 472 I CB -0.497 37.391 38.000 -0.186 0.000 1.028 472 I HN 0.091 nan 8.210 nan 0.000 0.406 473 Y N 0.619 120.912 120.300 -0.011 0.000 2.243 473 Y HA 0.031 4.583 4.550 0.004 0.000 0.293 473 Y C 1.507 177.403 175.900 -0.008 0.000 1.124 473 Y CA -0.191 57.901 58.100 -0.014 0.000 1.159 473 Y CB -1.051 37.412 38.460 0.005 0.000 1.008 473 Y HN 0.050 nan 8.280 nan 0.000 0.527 474 K N 0.000 120.502 120.400 0.170 0.000 2.780 474 K HA 0.000 4.322 4.320 0.004 0.000 0.191 474 K CA 0.000 56.344 56.287 0.095 0.000 0.838 474 K CB 0.000 32.533 32.500 0.054 0.000 1.064 474 K HN 0.000 nan 8.250 nan 0.000 0.543