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 2zk6_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGXXXDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLQEQSKE 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 KKTETXXSLH PLLQEIY 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 -0.004 0.000 1.382 207 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 207 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 208 S N 1.309 117.005 115.700 -0.006 0.000 2.423 208 S HA -0.113 4.357 4.470 0.001 0.000 0.238 208 S C 1.975 176.571 174.600 -0.006 0.000 1.028 208 S CA 1.410 59.605 58.200 -0.009 0.000 1.000 208 S CB -0.179 63.016 63.200 -0.009 0.000 0.797 208 S HN 0.409 nan 8.310 nan 0.000 0.487 209 A N 1.150 123.970 122.820 -0.001 0.000 1.997 209 A HA 0.204 4.525 4.320 0.001 0.000 0.212 209 A C 1.820 179.408 177.584 0.007 0.000 1.178 209 A CA 0.833 52.872 52.037 0.003 0.000 0.698 209 A CB -0.623 18.380 19.000 0.005 0.000 0.842 209 A HN 0.485 nan 8.150 nan 0.000 0.458 210 D N -0.697 119.706 120.400 0.005 0.000 2.310 210 D HA -0.058 4.583 4.640 0.001 0.000 0.212 210 D C 1.239 177.544 176.300 0.008 0.000 0.965 210 D CA 0.688 54.691 54.000 0.005 0.000 0.879 210 D CB 0.024 40.825 40.800 0.002 0.000 0.921 210 D HN 0.250 nan 8.370 nan 0.000 0.510 211 L N -0.152 121.075 121.223 0.007 0.000 2.529 211 L HA 0.198 4.538 4.340 0.001 0.000 0.223 211 L C 2.032 178.912 176.870 0.017 0.000 1.113 211 L CA 0.452 55.297 54.840 0.008 0.000 0.861 211 L CB -0.047 42.008 42.059 -0.006 0.000 1.012 211 L HN -0.080 nan 8.230 nan 0.000 0.461 212 R N -0.627 119.884 120.500 0.019 0.000 2.105 212 R HA 0.265 4.606 4.340 0.001 0.000 0.214 212 R C 2.197 178.528 176.300 0.052 0.000 1.091 212 R CA 1.011 57.127 56.100 0.027 0.000 1.007 212 R CB -0.916 29.395 30.300 0.018 0.000 0.912 212 R HN 0.213 nan 8.270 nan 0.000 0.450 213 A N 1.879 124.727 122.820 0.047 0.000 1.884 213 A HA -0.212 4.109 4.320 0.001 0.000 0.219 213 A C 2.169 179.809 177.584 0.094 0.000 1.197 213 A CA 1.687 53.761 52.037 0.063 0.000 0.637 213 A CB -0.760 18.261 19.000 0.034 0.000 0.827 213 A HN 0.208 nan 8.150 nan 0.000 0.450 214 L N -0.628 120.634 121.223 0.065 0.000 2.131 214 L HA -0.057 4.283 4.340 0.001 0.000 0.210 214 L C 2.679 179.637 176.870 0.146 0.000 1.092 214 L CA 2.075 56.963 54.840 0.081 0.000 0.759 214 L CB -0.685 41.402 42.059 0.045 0.000 0.903 214 L HN 0.383 nan 8.230 nan 0.000 0.435 215 A N -0.522 122.370 122.820 0.119 0.000 1.855 215 A HA -0.224 4.096 4.320 0.001 0.000 0.215 215 A C 2.340 180.038 177.584 0.190 0.000 1.191 215 A CA 1.787 53.901 52.037 0.129 0.000 0.613 215 A CB -0.629 18.410 19.000 0.065 0.000 0.829 215 A HN 0.388 nan 8.150 nan 0.000 0.442 216 K N -0.334 120.171 120.400 0.176 0.000 2.032 216 K HA -0.226 4.094 4.320 0.001 0.000 0.209 216 K C 2.044 178.800 176.600 0.260 0.000 1.048 216 K CA 2.137 58.557 56.287 0.223 0.000 0.927 216 K CB -0.668 31.929 32.500 0.161 0.000 0.712 216 K HN 0.676 nan 8.250 nan 0.000 0.441 217 H N 0.450 119.603 119.070 0.138 0.000 2.293 217 H HA -0.092 4.464 4.556 0.001 0.000 0.300 217 H C 1.944 177.367 175.328 0.157 0.000 1.082 217 H CA 2.175 58.293 56.048 0.116 0.000 1.308 217 H CB -0.148 29.659 29.762 0.076 0.000 1.375 217 H HN 0.206 nan 8.280 nan 0.000 0.495 218 L N -0.234 121.202 121.223 0.356 0.000 2.046 218 L HA -0.233 4.107 4.340 0.001 0.000 0.208 218 L C 2.703 179.831 176.870 0.430 0.000 1.077 218 L CA 1.507 56.578 54.840 0.386 0.000 0.747 218 L CB -0.786 41.500 42.059 0.378 0.000 0.896 218 L HN 0.274 nan 8.230 nan 0.000 0.432 219 Y N 1.412 121.837 120.300 0.208 0.000 2.165 219 Y HA -0.300 4.250 4.550 0.000 0.000 0.286 219 Y C 2.201 178.226 175.900 0.210 0.000 1.155 219 Y CA 1.714 59.917 58.100 0.171 0.000 1.164 219 Y CB -0.383 38.132 38.460 0.092 0.000 0.978 219 Y HN 0.253 nan 8.280 nan 0.000 0.513 220 D N -1.099 119.282 120.400 -0.032 0.000 2.117 220 D HA -0.165 4.476 4.640 0.001 0.000 0.198 220 D C 2.457 178.699 176.300 -0.096 0.000 0.982 220 D CA 1.618 55.521 54.000 -0.162 0.000 0.828 220 D CB -0.586 40.147 40.800 -0.111 0.000 0.967 220 D HN 0.350 nan 8.370 nan 0.000 0.464 221 S N -0.963 114.734 115.700 -0.006 0.000 2.423 221 S HA -0.187 4.284 4.470 0.001 0.000 0.231 221 S C 1.975 176.719 174.600 0.240 0.000 1.014 221 S CA 0.535 58.781 58.200 0.078 0.000 0.965 221 S CB -0.333 62.919 63.200 0.086 0.000 0.785 221 S HN 0.351 nan 8.310 nan 0.000 0.495 222 Y N 1.415 121.823 120.300 0.181 0.000 2.163 222 Y HA 0.051 4.601 4.550 0.001 0.000 0.288 222 Y C 1.931 177.864 175.900 0.055 0.000 1.136 222 Y CA 1.738 59.891 58.100 0.088 0.000 1.147 222 Y CB -0.290 38.209 38.460 0.065 0.000 0.987 222 Y HN 0.263 nan 8.280 nan 0.000 0.509 223 I N 0.579 121.148 120.570 -0.003 0.000 2.394 223 I HA -0.271 3.900 4.170 0.001 0.000 0.251 223 I C 2.433 178.470 176.117 -0.134 0.000 1.136 223 I CA 1.679 62.909 61.300 -0.117 0.000 1.425 223 I CB -0.276 37.588 38.000 -0.227 0.000 1.079 223 I HN 0.235 nan 8.210 nan 0.000 0.425 224 K N 0.175 120.497 120.400 -0.131 0.000 2.243 224 K HA -0.034 4.287 4.320 0.001 0.000 0.201 224 K C 1.945 178.426 176.600 -0.199 0.000 1.051 224 K CA 1.084 57.291 56.287 -0.133 0.000 0.970 224 K CB 0.201 32.637 32.500 -0.106 0.000 0.755 224 K HN 0.073 nan 8.250 nan 0.000 0.465 225 S N -0.131 115.382 115.700 -0.312 0.000 2.458 225 S HA 0.169 4.639 4.470 0.001 0.000 0.223 225 S C -0.254 173.837 174.600 -0.849 0.000 1.019 225 S CA 0.109 57.964 58.200 -0.576 0.000 0.937 225 S CB 0.081 62.847 63.200 -0.724 0.000 0.788 225 S HN 0.121 nan 8.310 nan 0.000 0.511 226 F N 1.170 120.947 119.950 -0.289 0.000 2.458 226 F HA 0.443 4.970 4.527 0.000 0.000 0.336 226 F C -1.882 173.785 175.800 -0.221 0.000 1.114 226 F CA -2.417 55.396 58.000 -0.311 0.000 0.987 226 F CB 0.985 39.654 39.000 -0.552 0.000 1.130 226 F HN -0.114 nan 8.300 nan 0.000 0.458 227 P HA -0.053 nan 4.420 nan 0.000 0.211 227 P C -0.180 177.133 177.300 0.022 0.000 1.191 227 P CA 0.516 63.619 63.100 0.005 0.000 0.909 227 P CB 0.330 32.040 31.700 0.017 0.000 0.770 228 L N 1.276 122.520 121.223 0.036 0.000 2.369 228 L HA 0.227 4.567 4.340 0.001 0.000 0.279 228 L C 0.502 177.389 176.870 0.028 0.000 1.108 228 L CA 0.127 54.990 54.840 0.038 0.000 0.852 228 L CB -0.441 41.644 42.059 0.043 0.000 1.169 228 L HN 0.099 nan 8.230 nan 0.000 0.452 229 T N 0.920 115.505 114.554 0.052 0.000 2.884 229 T HA 0.341 4.691 4.350 0.001 0.000 0.277 229 T C 1.044 175.815 174.700 0.119 0.000 0.976 229 T CA -0.361 61.795 62.100 0.093 0.000 0.956 229 T CB 1.184 70.145 68.868 0.155 0.000 1.113 229 T HN 0.491 nan 8.240 nan 0.000 0.554 230 K N 0.660 121.166 120.400 0.177 0.000 1.984 230 K HA 0.109 4.429 4.320 0.001 0.000 0.209 230 K C 2.515 179.182 176.600 0.111 0.000 1.046 230 K CA 1.825 58.195 56.287 0.139 0.000 0.934 230 K CB -1.268 31.321 32.500 0.148 0.000 0.717 230 K HN 0.712 nan 8.250 nan 0.000 0.438 231 A N 0.924 123.817 122.820 0.121 0.000 1.892 231 A HA -0.270 4.051 4.320 0.001 0.000 0.218 231 A C 2.090 179.723 177.584 0.082 0.000 1.188 231 A CA 2.374 54.467 52.037 0.094 0.000 0.631 231 A CB -0.757 18.307 19.000 0.107 0.000 0.822 231 A HN 0.397 nan 8.150 nan 0.000 0.447 232 K N -0.149 120.305 120.400 0.090 0.000 1.965 232 K HA -0.041 4.280 4.320 0.001 0.000 0.220 232 K C 2.078 178.721 176.600 0.072 0.000 1.046 232 K CA 2.004 58.336 56.287 0.075 0.000 0.974 232 K CB -0.952 31.592 32.500 0.074 0.000 0.738 232 K HN 0.346 nan 8.250 nan 0.000 0.444 233 A N 1.033 123.900 122.820 0.078 0.000 2.054 233 A HA -0.255 4.065 4.320 0.001 0.000 0.223 233 A C 2.061 179.694 177.584 0.082 0.000 1.169 233 A CA 1.941 54.028 52.037 0.084 0.000 0.655 233 A CB -0.588 18.464 19.000 0.086 0.000 0.812 233 A HN 0.293 nan 8.150 nan 0.000 0.462 234 R N -0.808 119.736 120.500 0.073 0.000 2.073 234 R HA 0.026 4.366 4.340 0.001 0.000 0.229 234 R C 2.464 178.791 176.300 0.046 0.000 1.120 234 R CA 1.359 57.496 56.100 0.061 0.000 0.967 234 R CB -1.202 29.130 30.300 0.054 0.000 0.862 234 R HN 0.540 nan 8.270 nan 0.000 0.436 235 A N 1.008 123.855 122.820 0.045 0.000 1.972 235 A HA -0.085 4.236 4.320 0.001 0.000 0.219 235 A C 2.274 179.875 177.584 0.029 0.000 1.169 235 A CA 1.034 53.091 52.037 0.033 0.000 0.635 235 A CB -0.405 18.616 19.000 0.036 0.000 0.810 235 A HN 0.172 nan 8.150 nan 0.000 0.446 236 I N -0.470 120.124 120.570 0.041 0.000 2.193 236 I HA -0.218 3.952 4.170 0.001 0.000 0.240 236 I C 2.319 178.445 176.117 0.014 0.000 1.084 236 I CA 1.017 62.340 61.300 0.037 0.000 1.365 236 I CB -0.406 37.633 38.000 0.066 0.000 1.064 236 I HN 0.265 nan 8.210 nan 0.000 0.410 237 L N 0.473 121.718 121.223 0.036 0.000 2.081 237 L HA -0.240 4.100 4.340 0.001 0.000 0.212 237 L C 2.541 179.386 176.870 -0.042 0.000 1.080 237 L CA 2.160 57.007 54.840 0.011 0.000 0.754 237 L CB -0.960 41.148 42.059 0.082 0.000 0.893 237 L HN 0.500 nan 8.230 nan 0.000 0.433 238 T N -4.295 110.250 114.554 -0.016 0.000 3.014 238 T HA 0.465 4.815 4.350 0.001 0.000 0.250 238 T C 0.874 175.556 174.700 -0.031 0.000 1.060 238 T CA 0.275 62.360 62.100 -0.025 0.000 1.040 238 T CB 0.819 69.683 68.868 -0.006 0.000 0.971 238 T HN 0.495 nan 8.240 nan 0.000 0.497 244 K N 1.924 122.345 120.400 0.034 0.000 2.480 244 K HA 0.459 4.780 4.320 0.001 0.000 0.241 244 K C -0.379 176.253 176.600 0.054 0.000 1.261 244 K CA -0.218 56.096 56.287 0.044 0.000 1.193 244 K CB 0.568 33.097 32.500 0.049 0.000 1.598 244 K HN -0.043 nan 8.250 nan 0.000 0.278 245 S N 2.821 118.547 115.700 0.044 0.000 2.593 245 S HA -0.039 4.431 4.470 0.001 0.000 0.303 245 S C -1.810 172.838 174.600 0.080 0.000 1.267 245 S CA -0.684 57.541 58.200 0.041 0.000 1.047 245 S CB -0.365 62.847 63.200 0.021 0.000 0.777 245 S HN 0.458 nan 8.310 nan 0.000 0.498 246 P HA 0.310 nan 4.420 nan 0.000 0.274 246 P C -0.670 176.748 177.300 0.196 0.000 1.246 246 P CA -0.645 62.549 63.100 0.157 0.000 0.795 246 P CB 0.371 32.170 31.700 0.165 0.000 1.006 247 F N 1.579 121.602 119.950 0.122 0.000 2.390 247 F HA 0.269 4.796 4.527 0.001 0.000 0.361 247 F C -0.453 175.451 175.800 0.173 0.000 1.124 247 F CA -0.549 57.526 58.000 0.126 0.000 1.149 247 F CB 0.273 39.340 39.000 0.112 0.000 1.160 247 F HN -0.086 nan 8.300 nan 0.000 0.501 248 V N 8.063 127.762 119.914 -0.358 0.000 2.455 248 V HA 0.089 4.209 4.120 0.001 0.000 0.273 248 V C 0.057 176.003 176.094 -0.245 0.000 1.045 248 V CA -0.289 61.956 62.300 -0.093 0.000 0.976 248 V CB 0.494 32.353 31.823 0.060 0.000 0.993 248 V HN 0.447 nan 8.190 nan 0.000 0.475 249 I N 7.062 127.587 120.570 -0.075 0.000 2.291 249 I HA 0.246 4.416 4.170 0.001 0.000 0.290 249 I C 0.422 176.358 176.117 -0.301 0.000 1.050 249 I CA -0.025 61.115 61.300 -0.267 0.000 1.245 249 I CB 0.398 38.321 38.000 -0.127 0.000 1.405 249 I HN 0.703 nan 8.210 nan 0.000 0.478 250 Y N 2.534 122.638 120.300 -0.327 0.000 2.453 250 Y HA 0.528 5.078 4.550 0.001 0.000 0.247 250 Y C -0.136 175.566 175.900 -0.329 0.000 1.124 250 Y CA -0.810 57.151 58.100 -0.231 0.000 1.243 250 Y CB -0.003 38.398 38.460 -0.098 0.000 1.213 250 Y HN 0.491 nan 8.280 nan 0.000 0.523 251 D N -2.142 117.676 120.400 -0.971 0.000 2.838 251 D HA 0.145 4.786 4.640 0.001 0.000 0.334 251 D C 0.849 176.751 176.300 -0.663 0.000 1.315 251 D CA -0.674 52.979 54.000 -0.578 0.000 0.917 251 D CB 0.155 40.866 40.800 -0.149 0.000 1.435 251 D HN -0.152 nan 8.370 nan 0.000 0.517 252 M N -0.064 119.459 119.600 -0.129 0.000 2.080 252 M HA -0.083 4.398 4.480 0.001 0.000 0.260 252 M C 1.322 177.565 176.300 -0.095 0.000 1.068 252 M CA 1.749 57.041 55.300 -0.013 0.000 1.109 252 M CB -1.540 31.110 32.600 0.083 0.000 1.342 252 M HN 0.471 nan 8.290 nan 0.000 0.405 253 N N 0.508 119.137 118.700 -0.118 0.000 2.216 253 N HA -0.084 4.657 4.740 0.001 0.000 0.183 253 N C 1.671 177.120 175.510 -0.101 0.000 1.017 253 N CA 1.587 54.590 53.050 -0.078 0.000 0.861 253 N CB -0.148 38.318 38.487 -0.034 0.000 0.986 253 N HN 0.406 nan 8.380 nan 0.000 0.428 254 S N -0.552 114.967 115.700 -0.302 0.000 2.507 254 S HA -0.052 4.419 4.470 0.001 0.000 0.235 254 S C 1.664 176.274 174.600 0.017 0.000 0.988 254 S CA 0.411 58.462 58.200 -0.249 0.000 0.944 254 S CB -0.155 62.463 63.200 -0.970 0.000 0.762 254 S HN 0.248 nan 8.310 nan 0.000 0.526 255 L N 0.321 121.484 121.223 -0.100 0.000 2.189 255 L HA 0.474 4.814 4.340 0.001 0.000 0.199 255 L C 2.347 179.263 176.870 0.077 0.000 1.074 255 L CA 1.270 56.128 54.840 0.031 0.000 0.783 255 L CB -0.736 41.326 42.059 0.005 0.000 0.955 255 L HN 0.222 nan 8.230 nan 0.000 0.460 256 M N -0.582 119.036 119.600 0.030 0.000 2.144 256 M HA -0.260 4.221 4.480 0.001 0.000 0.260 256 M C 2.242 178.534 176.300 -0.015 0.000 1.067 256 M CA 2.178 57.486 55.300 0.014 0.000 1.095 256 M CB -0.410 32.193 32.600 0.006 0.000 1.365 256 M HN 0.453 nan 8.290 nan 0.000 0.406 257 M N -1.526 118.076 119.600 0.002 0.000 2.349 257 M HA 0.053 4.533 4.480 0.001 0.000 0.266 257 M C 1.805 177.990 176.300 -0.193 0.000 1.076 257 M CA 1.546 56.815 55.300 -0.051 0.000 1.126 257 M CB -0.374 32.258 32.600 0.053 0.000 1.392 257 M HN 0.308 nan 8.290 nan 0.000 0.440 258 G N 0.398 109.166 108.800 -0.054 0.000 2.408 258 G HA2 -0.179 3.782 3.960 0.001 0.000 0.217 258 G HA3 -0.179 3.782 3.960 0.001 0.000 0.217 258 G C 1.180 175.971 174.900 -0.182 0.000 1.150 258 G CA 0.652 45.712 45.100 -0.067 0.000 0.776 258 G HN 0.482 nan 8.290 nan 0.000 0.542 259 E N 1.717 121.799 120.200 -0.197 0.000 2.054 259 E HA -0.276 4.074 4.350 0.001 0.000 0.225 259 E C 2.193 178.489 176.600 -0.507 0.000 1.048 259 E CA 2.061 58.189 56.400 -0.453 0.000 0.899 259 E CB -0.644 28.925 29.700 -0.218 0.000 0.801 259 E HN 0.714 nan 8.360 nan 0.000 0.495 260 D N 0.647 120.865 120.400 -0.305 0.000 2.077 260 D HA -0.197 4.443 4.640 0.001 0.000 0.193 260 D C 1.895 178.043 176.300 -0.254 0.000 0.989 260 D CA 1.673 55.524 54.000 -0.250 0.000 0.831 260 D CB -0.351 40.346 40.800 -0.170 0.000 0.979 260 D HN -0.036 nan 8.370 nan 0.000 0.449 261 K N 1.103 121.339 120.400 -0.272 0.000 1.988 261 K HA -0.236 4.085 4.320 0.001 0.000 0.231 261 K C 2.032 178.508 176.600 -0.207 0.000 1.044 261 K CA 2.295 58.416 56.287 -0.277 0.000 1.013 261 K CB -1.106 31.101 32.500 -0.487 0.000 0.736 261 K HN 0.478 nan 8.250 nan 0.000 0.446 262 I N -0.002 120.448 120.570 -0.201 0.000 2.761 262 I HA -0.199 3.972 4.170 0.001 0.000 0.266 262 I C 1.338 177.439 176.117 -0.026 0.000 1.239 262 I CA 1.211 62.503 61.300 -0.014 0.000 1.451 262 I CB -0.564 37.595 38.000 0.264 0.000 1.096 262 I HN 0.405 nan 8.210 nan 0.000 0.465 263 K N 0.784 121.068 120.400 -0.192 0.000 3.076 263 K HA -0.271 4.049 4.320 0.001 0.000 0.291 263 K C 1.082 177.664 176.600 -0.030 0.000 1.118 263 K CA 1.422 57.611 56.287 -0.163 0.000 0.866 263 K CB -1.667 30.790 32.500 -0.070 0.000 1.216 263 K HN 0.701 nan 8.250 nan 0.000 0.444 264 F N -0.678 119.327 119.950 0.092 0.000 2.529 264 F HA -0.097 4.430 4.527 0.001 0.000 0.297 264 F C 1.178 177.032 175.800 0.090 0.000 1.114 264 F CA 0.725 58.749 58.000 0.040 0.000 1.467 264 F CB -0.320 38.635 39.000 -0.076 0.000 1.096 264 F HN -0.041 nan 8.300 nan 0.000 0.586 265 K N 0.845 121.100 120.400 -0.242 0.000 2.588 265 K HA -0.265 4.055 4.320 0.001 0.000 0.197 265 K C 1.412 178.036 176.600 0.039 0.000 1.047 265 K CA 1.540 57.732 56.287 -0.158 0.000 0.927 265 K CB -0.920 31.429 32.500 -0.252 0.000 0.770 265 K HN 0.694 nan 8.250 nan 0.000 0.497 266 H N 0.643 119.612 119.070 -0.168 0.000 2.407 266 H HA -0.198 4.358 4.556 0.001 0.000 0.293 266 H C 2.201 177.253 175.328 -0.461 0.000 1.122 266 H CA 1.472 57.346 56.048 -0.290 0.000 1.232 266 H CB -0.632 28.901 29.762 -0.382 0.000 1.361 266 H HN 0.447 nan 8.280 nan 0.000 0.498 267 I N 0.358 120.693 120.570 -0.392 0.000 3.428 267 I HA -0.060 4.111 4.170 0.001 0.000 0.286 267 I C 2.114 178.195 176.117 -0.061 0.000 1.287 267 I CA 1.224 62.322 61.300 -0.337 0.000 1.396 267 I CB 0.028 37.893 38.000 -0.224 0.000 1.062 267 I HN 0.195 nan 8.210 nan 0.000 0.471 268 T N -1.944 112.597 114.554 -0.022 0.000 3.053 268 T HA 0.332 4.683 4.350 0.001 0.000 0.236 268 T C -0.305 174.394 174.700 -0.002 0.000 0.996 268 T CA 0.435 62.539 62.100 0.007 0.000 1.185 268 T CB -1.431 67.440 68.868 0.005 0.000 0.892 268 T HN 0.076 nan 8.240 nan 0.000 0.432 269 P HA -0.122 nan 4.420 nan 0.000 0.228 269 P C 0.147 177.451 177.300 0.006 0.000 1.155 269 P CA 0.976 64.066 63.100 -0.016 0.000 0.873 269 P CB -0.670 31.016 31.700 -0.023 0.000 0.769 270 L N 0.195 121.434 121.223 0.025 0.000 2.704 270 L HA 0.021 4.361 4.340 0.001 0.000 0.279 270 L C 1.037 177.928 176.870 0.034 0.000 1.147 270 L CA 0.491 55.356 54.840 0.043 0.000 0.994 270 L CB -2.103 39.999 42.059 0.073 0.000 1.332 270 L HN 0.272 nan 8.230 nan 0.000 0.471 271 Q N 2.368 122.181 119.800 0.023 0.000 2.492 271 Q HA 0.253 4.594 4.340 0.001 0.000 0.238 271 Q C -0.220 175.793 176.000 0.021 0.000 1.045 271 Q CA -0.403 55.409 55.803 0.015 0.000 0.934 271 Q CB 0.182 28.925 28.738 0.008 0.000 1.276 271 Q HN 0.638 nan 8.270 nan 0.000 0.521 272 E N 0.311 120.518 120.200 0.011 0.000 2.937 272 E HA -0.350 4.000 4.350 0.001 0.000 0.152 272 E C -0.386 176.216 176.600 0.003 0.000 1.769 272 E CA 1.199 57.603 56.400 0.006 0.000 0.688 272 E CB -2.079 27.627 29.700 0.010 0.000 1.091 272 E HN 0.995 nan 8.360 nan 0.000 0.362 273 Q N -0.871 118.922 119.800 -0.012 0.000 7.952 273 Q HA -0.107 4.233 4.340 0.001 0.000 0.369 273 Q C 0.368 176.357 176.000 -0.018 0.000 0.943 273 Q CA 0.097 55.876 55.803 -0.040 0.000 0.540 273 Q CB -0.955 27.764 28.738 -0.030 0.000 0.157 273 Q HN 0.694 nan 8.270 nan 0.000 0.899 274 S N 1.181 116.886 115.700 0.008 0.000 2.962 274 S HA 0.263 4.734 4.470 0.001 0.000 0.320 274 S C 0.066 174.670 174.600 0.006 0.000 1.186 274 S CA 0.393 58.603 58.200 0.016 0.000 1.180 274 S CB -0.133 63.082 63.200 0.026 0.000 1.491 274 S HN 0.354 nan 8.310 nan 0.000 0.556 275 K N 1.841 122.240 120.400 -0.002 0.000 2.618 275 K HA 0.099 4.419 4.320 0.001 0.000 0.205 275 K C -0.748 175.844 176.600 -0.013 0.000 1.445 275 K CA -0.133 56.150 56.287 -0.007 0.000 1.034 275 K CB 0.641 33.134 32.500 -0.011 0.000 1.209 275 K HN 0.638 nan 8.250 nan 0.000 0.627 276 E N 1.381 121.569 120.200 -0.019 0.000 2.409 276 E HA 0.142 4.493 4.350 0.001 0.000 0.259 276 E C -0.050 176.518 176.600 -0.054 0.000 0.932 276 E CA -0.710 55.665 56.400 -0.041 0.000 0.809 276 E CB 0.817 30.480 29.700 -0.061 0.000 1.341 276 E HN -0.147 nan 8.360 nan 0.000 0.405 277 V N 1.496 121.391 119.914 -0.032 0.000 3.233 277 V HA 0.046 4.166 4.120 0.001 0.000 0.290 277 V C 1.717 177.741 176.094 -0.117 0.000 1.275 277 V CA 1.250 63.538 62.300 -0.019 0.000 1.375 277 V CB -0.281 31.551 31.823 0.016 0.000 0.980 277 V HN 1.191 nan 8.190 nan 0.000 0.521 278 A N 1.602 124.370 122.820 -0.087 0.000 4.152 278 A HA -0.246 4.074 4.320 0.001 0.000 0.256 278 A C 1.152 178.597 177.584 -0.232 0.000 0.844 278 A CA 1.589 53.499 52.037 -0.212 0.000 1.324 278 A CB -1.861 16.851 19.000 -0.480 0.000 1.032 278 A HN 1.029 nan 8.150 nan 0.000 0.773 279 I N -0.332 120.149 120.570 -0.148 0.000 2.867 279 I HA 0.091 4.261 4.170 0.001 0.000 0.265 279 I C 2.190 178.403 176.117 0.161 0.000 1.162 279 I CA 1.291 62.616 61.300 0.042 0.000 1.471 279 I CB -0.226 37.773 38.000 -0.003 0.000 1.123 279 I HN 0.418 nan 8.210 nan 0.000 0.440 280 R N -0.120 120.438 120.500 0.097 0.000 2.161 280 R HA 0.106 4.446 4.340 0.001 0.000 0.213 280 R C 2.077 178.467 176.300 0.150 0.000 1.055 280 R CA 1.060 57.230 56.100 0.117 0.000 0.996 280 R CB -0.133 30.229 30.300 0.104 0.000 0.901 280 R HN 0.331 nan 8.270 nan 0.000 0.456 281 I N 0.012 120.688 120.570 0.176 0.000 2.235 281 I HA -0.220 3.950 4.170 0.001 0.000 0.241 281 I C 2.204 178.485 176.117 0.273 0.000 1.085 281 I CA 0.997 62.412 61.300 0.191 0.000 1.378 281 I CB -0.342 37.777 38.000 0.197 0.000 1.076 281 I HN 0.006 nan 8.210 nan 0.000 0.415 282 F N 2.147 122.235 119.950 0.229 0.000 2.161 282 F HA -0.248 4.279 4.527 0.001 0.000 0.300 282 F C 2.558 178.471 175.800 0.188 0.000 1.089 282 F CA 1.698 59.875 58.000 0.295 0.000 1.282 282 F CB -0.554 38.706 39.000 0.434 0.000 1.010 282 F HN 0.068 nan 8.300 nan 0.000 0.485 283 Q N -0.416 119.421 119.800 0.062 0.000 2.181 283 Q HA -0.135 4.206 4.340 0.001 0.000 0.205 283 Q C 2.422 178.390 176.000 -0.054 0.000 0.980 283 Q CA 1.327 57.077 55.803 -0.089 0.000 0.862 283 Q CB -0.706 28.045 28.738 0.022 0.000 0.905 283 Q HN 0.578 nan 8.270 nan 0.000 0.429 284 G N -0.176 108.639 108.800 0.025 0.000 2.551 284 G HA2 -0.211 3.750 3.960 0.001 0.000 0.216 284 G HA3 -0.211 3.750 3.960 0.001 0.000 0.216 284 G C 1.492 176.418 174.900 0.043 0.000 1.137 284 G CA 0.589 45.705 45.100 0.027 0.000 0.798 284 G HN 0.494 nan 8.290 nan 0.000 0.536 285 C N -0.061 119.269 119.300 0.051 0.000 2.435 285 C HA 0.038 4.498 4.460 0.001 0.000 0.279 285 C C 2.611 177.626 174.990 0.041 0.000 1.321 285 C CA 1.195 60.272 59.018 0.099 0.000 1.752 285 C CB -0.478 27.436 27.740 0.291 0.000 1.959 285 C HN 0.386 nan 8.230 nan 0.000 0.500 286 Q N -0.545 119.217 119.800 -0.063 0.000 2.212 286 Q HA 0.002 4.343 4.340 0.001 0.000 0.199 286 Q C 1.855 177.953 176.000 0.163 0.000 0.950 286 Q CA 1.147 56.932 55.803 -0.030 0.000 0.863 286 Q CB -0.647 27.946 28.738 -0.241 0.000 0.944 286 Q HN 0.848 nan 8.270 nan 0.000 0.465 287 F N 1.766 121.736 119.950 0.033 0.000 2.163 287 F HA -0.135 4.393 4.527 0.001 0.000 0.297 287 F C 2.346 178.179 175.800 0.056 0.000 1.094 287 F CA 1.215 59.289 58.000 0.122 0.000 1.290 287 F CB 0.128 39.172 39.000 0.072 0.000 1.017 287 F HN -0.045 nan 8.300 nan 0.000 0.483 288 R N 0.437 121.092 120.500 0.259 0.000 2.189 288 R HA -0.030 4.311 4.340 0.001 0.000 0.218 288 R C 2.006 178.303 176.300 -0.005 0.000 1.074 288 R CA 1.668 57.839 56.100 0.118 0.000 0.991 288 R CB -1.056 29.295 30.300 0.085 0.000 0.883 288 R HN 0.245 nan 8.270 nan 0.000 0.457 289 S N -0.661 115.031 115.700 -0.013 0.000 2.357 289 S HA -0.043 4.427 4.470 0.001 0.000 0.221 289 S C 1.806 176.335 174.600 -0.119 0.000 1.031 289 S CA 1.227 59.379 58.200 -0.079 0.000 0.982 289 S CB -0.190 62.968 63.200 -0.070 0.000 0.853 289 S HN 0.149 nan 8.310 nan 0.000 0.458 290 V N 1.681 121.521 119.914 -0.123 0.000 2.469 290 V HA -0.187 3.933 4.120 0.001 0.000 0.251 290 V C 2.370 178.325 176.094 -0.232 0.000 1.064 290 V CA 1.756 63.928 62.300 -0.213 0.000 1.066 290 V CB -0.540 31.098 31.823 -0.309 0.000 0.667 290 V HN 0.478 nan 8.190 nan 0.000 0.461 291 E N -0.062 120.001 120.200 -0.229 0.000 2.047 291 E HA -0.181 4.170 4.350 0.001 0.000 0.191 291 E C 2.316 178.851 176.600 -0.108 0.000 0.987 291 E CA 1.234 57.526 56.400 -0.182 0.000 0.799 291 E CB -0.275 29.349 29.700 -0.127 0.000 0.752 291 E HN 0.570 nan 8.360 nan 0.000 0.449 292 A N 0.389 123.163 122.820 -0.077 0.000 1.940 292 A HA -0.160 4.161 4.320 0.001 0.000 0.219 292 A C 2.378 179.939 177.584 -0.038 0.000 1.176 292 A CA 1.402 53.422 52.037 -0.027 0.000 0.631 292 A CB -0.682 18.294 19.000 -0.041 0.000 0.814 292 A HN 0.214 nan 8.150 nan 0.000 0.446 293 V N 0.003 119.859 119.914 -0.096 0.000 2.392 293 V HA -0.274 3.847 4.120 0.001 0.000 0.249 293 V C 2.647 178.690 176.094 -0.085 0.000 1.059 293 V CA 2.060 64.299 62.300 -0.100 0.000 1.051 293 V CB -0.723 31.017 31.823 -0.138 0.000 0.658 293 V HN 0.535 nan 8.190 nan 0.000 0.455 294 Q N -0.145 119.594 119.800 -0.102 0.000 2.172 294 Q HA -0.123 4.217 4.340 0.001 0.000 0.200 294 Q C 2.198 178.131 176.000 -0.110 0.000 0.964 294 Q CA 1.227 56.969 55.803 -0.103 0.000 0.855 294 Q CB -0.190 28.480 28.738 -0.114 0.000 0.918 294 Q HN 0.767 nan 8.270 nan 0.000 0.444 295 E N 0.072 120.202 120.200 -0.116 0.000 2.112 295 E HA -0.079 4.271 4.350 0.001 0.000 0.190 295 E C 1.861 178.341 176.600 -0.200 0.000 0.979 295 E CA 0.464 56.728 56.400 -0.226 0.000 0.814 295 E CB 0.077 29.637 29.700 -0.233 0.000 0.762 295 E HN 0.212 nan 8.360 nan 0.000 0.460 296 I N 1.523 122.101 120.570 0.014 0.000 2.202 296 I HA -0.186 3.984 4.170 0.001 0.000 0.242 296 I C 2.345 178.479 176.117 0.029 0.000 1.091 296 I CA 1.368 62.751 61.300 0.137 0.000 1.368 296 I CB -1.721 36.337 38.000 0.097 0.000 1.058 296 I HN 0.057 nan 8.210 nan 0.000 0.410 297 T N 0.667 115.197 114.554 -0.039 0.000 2.699 297 T HA -0.260 4.090 4.350 0.001 0.000 0.268 297 T C 1.846 176.491 174.700 -0.092 0.000 1.036 297 T CA 1.925 63.983 62.100 -0.071 0.000 1.147 297 T CB -0.248 68.589 68.868 -0.053 0.000 0.862 297 T HN 0.461 nan 8.240 nan 0.000 0.446 298 E N -0.442 119.702 120.200 -0.093 0.000 2.106 298 E HA -0.163 4.187 4.350 0.001 0.000 0.192 298 E C 2.031 178.575 176.600 -0.094 0.000 0.984 298 E CA 0.784 57.124 56.400 -0.101 0.000 0.806 298 E CB -0.215 29.406 29.700 -0.133 0.000 0.750 298 E HN 0.619 nan 8.360 nan 0.000 0.458 299 Y N 0.927 121.104 120.300 -0.205 0.000 2.224 299 Y HA -0.142 4.408 4.550 0.001 0.000 0.289 299 Y C 2.025 177.847 175.900 -0.131 0.000 1.146 299 Y CA 1.413 59.431 58.100 -0.136 0.000 1.182 299 Y CB -0.630 37.811 38.460 -0.033 0.000 0.983 299 Y HN 0.143 nan 8.280 nan 0.000 0.524 300 A N 0.729 123.349 122.820 -0.332 0.000 1.873 300 A HA -0.281 4.039 4.320 0.001 0.000 0.218 300 A C 2.206 179.410 177.584 -0.634 0.000 1.193 300 A CA 2.332 53.936 52.037 -0.721 0.000 0.629 300 A CB -0.725 17.653 19.000 -1.036 0.000 0.826 300 A HN 0.529 nan 8.150 nan 0.000 0.447 301 K N 0.415 120.631 120.400 -0.307 0.000 2.360 301 K HA -0.088 4.232 4.320 0.001 0.000 0.201 301 K C 1.948 178.533 176.600 -0.026 0.000 1.046 301 K CA 1.349 57.627 56.287 -0.014 0.000 0.940 301 K CB -0.161 32.357 32.500 0.030 0.000 0.748 301 K HN 0.531 nan 8.250 nan 0.000 0.465 302 S N 0.915 116.529 115.700 -0.143 0.000 2.470 302 S HA 0.055 4.525 4.470 0.001 0.000 0.225 302 S C 0.844 175.449 174.600 0.008 0.000 1.006 302 S CA 0.242 58.414 58.200 -0.047 0.000 0.934 302 S CB -0.106 62.999 63.200 -0.158 0.000 0.778 302 S HN 0.182 nan 8.310 nan 0.000 0.517 303 I N 3.628 124.106 120.570 -0.153 0.000 2.494 303 I HA 0.131 4.301 4.170 0.001 0.000 0.289 303 I C -2.569 173.567 176.117 0.033 0.000 1.106 303 I CA -2.144 59.111 61.300 -0.075 0.000 1.369 303 I CB -0.001 37.926 38.000 -0.121 0.000 1.410 303 I HN -0.149 nan 8.210 nan 0.000 0.523 304 P HA -0.094 nan 4.420 nan 0.000 0.255 304 P C 0.946 178.262 177.300 0.025 0.000 1.161 304 P CA 1.103 64.183 63.100 -0.033 0.000 0.768 304 P CB 0.372 32.015 31.700 -0.095 0.000 0.746 305 G N 2.941 111.760 108.800 0.032 0.000 2.268 305 G HA2 -0.384 3.577 3.960 0.001 0.000 0.240 305 G HA3 -0.384 3.577 3.960 0.001 0.000 0.240 305 G C 0.871 175.794 174.900 0.039 0.000 1.010 305 G CA 0.190 45.306 45.100 0.026 0.000 0.618 305 G HN 0.491 nan 8.290 nan 0.000 0.516 306 F N 1.732 121.666 119.950 -0.027 0.000 2.095 306 F HA 0.025 4.553 4.527 0.000 0.000 0.298 306 F C 2.635 178.424 175.800 -0.019 0.000 1.104 306 F CA 2.641 60.628 58.000 -0.022 0.000 1.232 306 F CB -0.358 38.622 39.000 -0.034 0.000 0.987 306 F HN 0.099 nan 8.300 nan 0.000 0.475 307 V N 0.538 120.504 119.914 0.086 0.000 2.594 307 V HA -0.321 3.799 4.120 0.001 0.000 0.253 307 V C 1.455 177.495 176.094 -0.091 0.000 1.069 307 V CA 2.279 64.582 62.300 0.005 0.000 1.082 307 V CB -0.953 30.914 31.823 0.074 0.000 0.680 307 V HN 0.398 nan 8.190 nan 0.000 0.469 308 N N -0.620 118.031 118.700 -0.082 0.000 2.461 308 N HA 0.145 4.885 4.740 0.001 0.000 0.188 308 N C 0.225 175.667 175.510 -0.113 0.000 1.134 308 N CA -0.112 52.892 53.050 -0.078 0.000 0.878 308 N CB 0.068 38.528 38.487 -0.046 0.000 0.972 308 N HN 0.401 nan 8.380 nan 0.000 0.456 309 L N 0.160 121.265 121.223 -0.196 0.000 2.439 309 L HA 0.175 4.516 4.340 0.001 0.000 0.259 309 L C 0.418 177.184 176.870 -0.173 0.000 1.129 309 L CA -0.786 53.935 54.840 -0.198 0.000 0.803 309 L CB 0.477 42.357 42.059 -0.298 0.000 1.161 309 L HN 0.037 nan 8.230 nan 0.000 0.462 310 D N 0.474 120.800 120.400 -0.124 0.000 2.586 310 D HA -0.053 4.588 4.640 0.001 0.000 0.234 310 D C 1.120 177.354 176.300 -0.111 0.000 1.132 310 D CA -0.210 53.735 54.000 -0.091 0.000 0.860 310 D CB 0.790 41.552 40.800 -0.064 0.000 1.159 310 D HN 0.272 nan 8.370 nan 0.000 0.490 311 L N 3.749 124.921 121.223 -0.086 0.000 2.042 311 L HA -0.193 4.147 4.340 0.001 0.000 0.210 311 L C 1.735 178.572 176.870 -0.056 0.000 1.076 311 L CA 1.645 56.439 54.840 -0.077 0.000 0.749 311 L CB -1.609 40.422 42.059 -0.047 0.000 0.893 311 L HN 0.581 nan 8.230 nan 0.000 0.432 312 N N 0.107 118.784 118.700 -0.039 0.000 2.149 312 N HA -0.181 4.560 4.740 0.001 0.000 0.188 312 N C 1.407 176.912 175.510 -0.009 0.000 1.019 312 N CA 1.359 54.399 53.050 -0.017 0.000 0.857 312 N CB -0.102 38.379 38.487 -0.009 0.000 0.997 312 N HN 0.366 nan 8.380 nan 0.000 0.426 313 D N 0.454 120.833 120.400 -0.035 0.000 2.123 313 D HA -0.085 4.555 4.640 0.001 0.000 0.200 313 D C 1.866 178.147 176.300 -0.031 0.000 0.976 313 D CA 0.807 54.791 54.000 -0.026 0.000 0.831 313 D CB -0.264 40.503 40.800 -0.055 0.000 0.974 313 D HN 0.351 nan 8.370 nan 0.000 0.469 314 Q N 0.268 119.991 119.800 -0.128 0.000 2.061 314 Q HA -0.112 4.228 4.340 0.001 0.000 0.204 314 Q C 2.339 178.418 176.000 0.131 0.000 0.984 314 Q CA 0.995 56.721 55.803 -0.128 0.000 0.846 314 Q CB -0.046 28.520 28.738 -0.286 0.000 0.902 314 Q HN 0.146 nan 8.270 nan 0.000 0.421 315 V N 0.358 120.307 119.914 0.058 0.000 2.295 315 V HA -0.260 3.861 4.120 0.001 0.000 0.246 315 V C 2.206 178.334 176.094 0.056 0.000 1.049 315 V CA 2.153 64.487 62.300 0.056 0.000 1.024 315 V CB -0.762 31.071 31.823 0.017 0.000 0.648 315 V HN 0.432 nan 8.190 nan 0.000 0.447 316 T N 0.338 114.936 114.554 0.073 0.000 2.746 316 T HA -0.131 4.220 4.350 0.001 0.000 0.267 316 T C 1.871 176.695 174.700 0.207 0.000 1.039 316 T CA 1.508 63.688 62.100 0.133 0.000 1.142 316 T CB -0.285 68.683 68.868 0.168 0.000 0.866 316 T HN 0.291 nan 8.240 nan 0.000 0.444 317 L N 0.132 121.472 121.223 0.194 0.000 2.046 317 L HA -0.087 4.253 4.340 0.001 0.000 0.208 317 L C 2.339 179.325 176.870 0.192 0.000 1.077 317 L CA 0.799 55.775 54.840 0.227 0.000 0.747 317 L CB -0.473 41.759 42.059 0.288 0.000 0.896 317 L HN 0.233 nan 8.230 nan 0.000 0.432 318 L N -0.106 121.214 121.223 0.162 0.000 2.072 318 L HA -0.164 4.177 4.340 0.001 0.000 0.205 318 L C 2.520 179.393 176.870 0.005 0.000 1.079 318 L CA 1.591 56.479 54.840 0.080 0.000 0.752 318 L CB -0.799 41.308 42.059 0.081 0.000 0.906 318 L HN 0.153 nan 8.230 nan 0.000 0.436 319 K N -1.256 119.110 120.400 -0.057 0.000 2.063 319 K HA -0.219 4.101 4.320 0.001 0.000 0.208 319 K C 1.894 178.321 176.600 -0.288 0.000 1.048 319 K CA 1.876 58.027 56.287 -0.227 0.000 0.928 319 K CB -0.174 32.093 32.500 -0.388 0.000 0.713 319 K HN 0.305 nan 8.250 nan 0.000 0.442 320 Y N -1.623 118.719 120.300 0.069 0.000 2.497 320 Y HA 0.190 4.741 4.550 0.001 0.000 0.265 320 Y C 2.109 178.050 175.900 0.068 0.000 1.111 320 Y CA 0.295 58.438 58.100 0.071 0.000 1.288 320 Y CB 0.532 39.020 38.460 0.046 0.000 1.082 320 Y HN 0.160 nan 8.280 nan 0.000 0.536 321 G N -0.151 108.745 108.800 0.159 0.000 2.603 321 G HA2 -0.099 3.861 3.960 0.001 0.000 0.214 321 G HA3 -0.099 3.861 3.960 0.001 0.000 0.214 321 G C 1.632 176.556 174.900 0.040 0.000 1.140 321 G CA 0.871 46.028 45.100 0.095 0.000 0.800 321 G HN 0.293 nan 8.290 nan 0.000 0.533 322 V N -1.140 118.781 119.914 0.012 0.000 2.343 322 V HA -0.214 3.906 4.120 0.001 0.000 0.247 322 V C 2.284 178.296 176.094 -0.136 0.000 1.051 322 V CA 2.276 64.531 62.300 -0.075 0.000 1.036 322 V CB -1.275 30.469 31.823 -0.131 0.000 0.654 322 V HN 0.362 nan 8.190 nan 0.000 0.451 323 H N 0.593 119.608 119.070 -0.092 0.000 2.421 323 H HA -0.052 4.504 4.556 0.001 0.000 0.298 323 H C 2.428 177.685 175.328 -0.118 0.000 1.087 323 H CA 2.075 58.044 56.048 -0.133 0.000 1.330 323 H CB -0.003 29.767 29.762 0.014 0.000 1.388 323 H HN 0.566 nan 8.280 nan 0.000 0.526 324 E N -0.119 120.126 120.200 0.074 0.000 2.112 324 E HA -0.069 4.281 4.350 0.001 0.000 0.190 324 E C 1.874 178.438 176.600 -0.060 0.000 0.979 324 E CA 0.686 57.102 56.400 0.027 0.000 0.814 324 E CB 0.147 29.851 29.700 0.007 0.000 0.762 324 E HN 0.466 nan 8.360 nan 0.000 0.460 325 I N 0.740 121.254 120.570 -0.095 0.000 2.439 325 I HA -0.204 3.967 4.170 0.001 0.000 0.251 325 I C 2.129 178.136 176.117 -0.182 0.000 1.139 325 I CA 0.748 61.978 61.300 -0.116 0.000 1.438 325 I CB -0.036 37.918 38.000 -0.077 0.000 1.085 325 I HN 0.127 nan 8.210 nan 0.000 0.427 326 I N -0.259 120.133 120.570 -0.297 0.000 2.252 326 I HA -0.301 3.869 4.170 0.001 0.000 0.245 326 I C 2.272 178.103 176.117 -0.477 0.000 1.102 326 I CA 1.539 62.580 61.300 -0.433 0.000 1.385 326 I CB -0.264 37.360 38.000 -0.626 0.000 1.064 326 I HN 0.160 nan 8.210 nan 0.000 0.414 327 Y N 0.591 120.827 120.300 -0.107 0.000 2.314 327 Y HA -0.143 4.407 4.550 0.001 0.000 0.293 327 Y C 2.810 178.688 175.900 -0.036 0.000 1.129 327 Y CA 1.000 59.038 58.100 -0.103 0.000 1.201 327 Y CB -1.287 37.039 38.460 -0.222 0.000 0.999 327 Y HN 0.092 nan 8.280 nan 0.000 0.541 328 T N 0.037 114.599 114.554 0.013 0.000 2.708 328 T HA -0.207 4.144 4.350 0.001 0.000 0.266 328 T C 1.946 176.664 174.700 0.030 0.000 1.037 328 T CA 1.754 63.830 62.100 -0.040 0.000 1.146 328 T CB -0.300 68.611 68.868 0.072 0.000 0.865 328 T HN 0.287 nan 8.240 nan 0.000 0.435 329 M N 0.158 119.745 119.600 -0.022 0.000 2.288 329 M HA 0.114 4.594 4.480 0.001 0.000 0.266 329 M C 2.200 178.490 176.300 -0.016 0.000 1.072 329 M CA 0.704 55.981 55.300 -0.039 0.000 1.132 329 M CB -0.407 32.076 32.600 -0.195 0.000 1.386 329 M HN 0.137 nan 8.290 nan 0.000 0.432 330 L N 1.133 122.339 121.223 -0.029 0.000 2.127 330 L HA -0.114 4.226 4.340 0.001 0.000 0.211 330 L C 2.514 179.397 176.870 0.022 0.000 1.089 330 L CA 1.857 56.687 54.840 -0.016 0.000 0.757 330 L CB -0.702 41.358 42.059 0.001 0.000 0.899 330 L HN 0.218 nan 8.230 nan 0.000 0.434 331 A N -1.836 121.031 122.820 0.079 0.000 1.969 331 A HA -0.159 4.161 4.320 0.001 0.000 0.218 331 A C 2.375 180.031 177.584 0.121 0.000 1.169 331 A CA 1.720 53.822 52.037 0.110 0.000 0.635 331 A CB -0.759 18.354 19.000 0.188 0.000 0.810 331 A HN 0.499 nan 8.150 nan 0.000 0.445 332 S N -0.486 115.287 115.700 0.122 0.000 2.419 332 S HA -0.075 4.395 4.470 0.001 0.000 0.233 332 S C 1.307 175.959 174.600 0.087 0.000 1.016 332 S CA 1.208 59.474 58.200 0.109 0.000 0.974 332 S CB -0.196 63.065 63.200 0.102 0.000 0.786 332 S HN 0.371 nan 8.310 nan 0.000 0.492 333 L N 0.767 122.029 121.223 0.064 0.000 2.592 333 L HA 0.364 4.704 4.340 0.001 0.000 0.227 333 L C 0.524 177.446 176.870 0.087 0.000 1.127 333 L CA 0.499 55.380 54.840 0.068 0.000 0.884 333 L CB -0.707 41.372 42.059 0.033 0.000 1.065 333 L HN 0.417 nan 8.230 nan 0.000 0.457 334 M N -1.649 117.999 119.600 0.080 0.000 2.690 334 M HA 0.493 4.973 4.480 0.001 0.000 0.302 334 M C -0.827 175.586 176.300 0.189 0.000 1.234 334 M CA -0.629 54.745 55.300 0.123 0.000 0.853 334 M CB 2.276 34.855 32.600 -0.034 0.000 1.748 334 M HN 0.099 nan 8.290 nan 0.000 0.469 335 N N -0.463 118.413 118.700 0.294 0.000 2.831 335 N HA 0.391 5.132 4.740 0.001 0.000 0.276 335 N C -0.306 175.389 175.510 0.307 0.000 1.416 335 N CA -1.008 52.192 53.050 0.250 0.000 0.799 335 N CB 1.817 40.438 38.487 0.223 0.000 1.554 335 N HN 0.882 nan 8.380 nan 0.000 0.541 336 K N -0.794 119.725 120.400 0.199 0.000 2.281 336 K HA -0.126 4.195 4.320 0.001 0.000 0.203 336 K C -0.012 176.620 176.600 0.052 0.000 1.046 336 K CA 1.642 58.015 56.287 0.143 0.000 0.938 336 K CB -0.176 32.369 32.500 0.076 0.000 0.737 336 K HN 0.442 nan 8.250 nan 0.000 0.458 337 D N 0.471 120.947 120.400 0.126 0.000 2.360 337 D HA 0.147 4.788 4.640 0.001 0.000 0.210 337 D C 0.740 177.138 176.300 0.162 0.000 1.047 337 D CA 0.751 54.818 54.000 0.110 0.000 0.854 337 D CB 1.119 42.028 40.800 0.182 0.000 0.936 337 D HN 0.449 nan 8.370 nan 0.000 0.514 338 G N -0.079 108.876 108.800 0.258 0.000 2.313 338 G HA2 0.314 4.275 3.960 0.001 0.000 0.296 338 G HA3 0.314 4.275 3.960 0.001 0.000 0.296 338 G C -2.104 172.825 174.900 0.048 0.000 1.356 338 G CA -0.477 44.594 45.100 -0.047 0.000 0.833 338 G HN 0.028 nan 8.290 nan 0.000 0.552 339 V N -0.050 119.704 119.914 -0.268 0.000 2.604 339 V HA 0.774 4.894 4.120 0.001 0.000 0.305 339 V C -0.783 175.188 176.094 -0.204 0.000 1.043 339 V CA -0.986 61.228 62.300 -0.143 0.000 0.888 339 V CB 1.499 33.248 31.823 -0.122 0.000 0.995 339 V HN 0.840 nan 8.190 nan 0.000 0.429 340 L N 7.350 128.587 121.223 0.024 0.000 2.313 340 L HA 0.525 4.865 4.340 0.001 0.000 0.282 340 L C -0.055 176.840 176.870 0.041 0.000 1.092 340 L CA 0.520 55.431 54.840 0.118 0.000 0.831 340 L CB 0.694 42.855 42.059 0.169 0.000 1.159 340 L HN 0.730 nan 8.230 nan 0.000 0.442 341 I N 0.976 121.569 120.570 0.038 0.000 3.023 341 I HA 0.705 4.875 4.170 0.001 0.000 0.312 341 I C 0.436 176.559 176.117 0.009 0.000 1.056 341 I CA -0.871 60.420 61.300 -0.014 0.000 1.033 341 I CB 1.623 39.573 38.000 -0.084 0.000 1.233 341 I HN 0.643 nan 8.210 nan 0.000 0.462 342 S N 0.690 116.366 115.700 -0.040 0.000 3.310 342 S HA -0.248 4.222 4.470 0.001 0.000 0.381 342 S C 0.479 175.113 174.600 0.057 0.000 0.908 342 S CA 1.191 59.389 58.200 -0.003 0.000 1.333 342 S CB -2.207 61.016 63.200 0.037 0.000 0.931 342 S HN 1.149 nan 8.310 nan 0.000 0.570 343 E N -0.609 119.620 120.200 0.048 0.000 4.005 343 E HA -0.291 4.059 4.350 0.001 0.000 0.349 343 E C 1.123 177.768 176.600 0.075 0.000 0.635 343 E CA 1.672 58.111 56.400 0.064 0.000 1.238 343 E CB -1.770 27.977 29.700 0.078 0.000 1.698 343 E HN 2.239 nan 8.360 nan 0.000 0.418 344 G N -0.376 108.477 108.800 0.089 0.000 2.205 344 G HA2 -0.271 3.690 3.960 0.001 0.000 0.180 344 G HA3 -0.271 3.690 3.960 0.001 0.000 0.180 344 G C 0.528 175.505 174.900 0.128 0.000 1.004 344 G CA 0.296 45.460 45.100 0.107 0.000 0.670 344 G HN 0.224 nan 8.290 nan 0.000 0.496 345 Q N 0.061 119.940 119.800 0.132 0.000 2.369 345 Q HA 0.290 4.631 4.340 0.001 0.000 0.206 345 Q C 1.494 177.621 176.000 0.212 0.000 0.963 345 Q CA 1.037 56.934 55.803 0.157 0.000 0.894 345 Q CB 0.214 29.045 28.738 0.154 0.000 0.965 345 Q HN 0.639 nan 8.270 nan 0.000 0.475 346 G N -0.636 108.290 108.800 0.210 0.000 3.015 346 G HA2 0.540 4.500 3.960 0.001 0.000 0.281 346 G HA3 0.540 4.500 3.960 0.001 0.000 0.281 346 G C -1.934 173.139 174.900 0.289 0.000 1.386 346 G CA -0.565 44.694 45.100 0.265 0.000 0.959 346 G HN 0.104 nan 8.290 nan 0.000 0.522 347 F N 0.462 120.475 119.950 0.105 0.000 2.915 347 F HA 0.559 5.086 4.527 0.001 0.000 0.350 347 F C -0.588 175.264 175.800 0.087 0.000 1.248 347 F CA -0.847 57.205 58.000 0.086 0.000 1.084 347 F CB 1.866 40.906 39.000 0.066 0.000 1.391 347 F HN 0.405 nan 8.300 nan 0.000 0.548 348 M N 6.149 125.575 119.600 -0.291 0.000 2.063 348 M HA 0.255 4.736 4.480 0.001 0.000 0.348 348 M C 0.296 176.410 176.300 -0.311 0.000 1.180 348 M CA -0.089 55.122 55.300 -0.150 0.000 1.059 348 M CB 0.977 33.572 32.600 -0.008 0.000 1.544 348 M HN 0.762 nan 8.290 nan 0.000 0.447 349 T N 2.440 116.913 114.554 -0.136 0.000 2.785 349 T HA -0.046 4.305 4.350 0.001 0.000 0.341 349 T C 1.162 175.840 174.700 -0.038 0.000 1.093 349 T CA 0.591 62.662 62.100 -0.048 0.000 1.103 349 T CB 0.587 69.563 68.868 0.181 0.000 1.011 349 T HN 0.885 nan 8.240 nan 0.000 0.549 350 R N 0.940 121.345 120.500 -0.159 0.000 2.080 350 R HA -0.008 4.332 4.340 0.001 0.000 0.222 350 R C 2.149 178.327 176.300 -0.202 0.000 1.107 350 R CA 0.925 56.764 56.100 -0.435 0.000 0.980 350 R CB -0.057 29.728 30.300 -0.859 0.000 0.879 350 R HN 0.632 nan 8.270 nan 0.000 0.439 351 E N 0.335 120.491 120.200 -0.073 0.000 2.077 351 E HA -0.218 4.133 4.350 0.001 0.000 0.193 351 E C 1.692 178.335 176.600 0.072 0.000 0.989 351 E CA 1.045 57.444 56.400 -0.001 0.000 0.800 351 E CB -0.372 29.355 29.700 0.044 0.000 0.746 351 E HN 0.287 nan 8.360 nan 0.000 0.452 352 F N 1.806 121.751 119.950 -0.009 0.000 2.095 352 F HA -0.182 4.346 4.527 0.001 0.000 0.298 352 F C 2.217 178.025 175.800 0.014 0.000 1.104 352 F CA 1.172 59.180 58.000 0.012 0.000 1.232 352 F CB -0.518 38.493 39.000 0.018 0.000 0.987 352 F HN -0.084 nan 8.300 nan 0.000 0.475 353 L N 0.104 121.291 121.223 -0.060 0.000 2.043 353 L HA -0.305 4.035 4.340 0.001 0.000 0.212 353 L C 2.414 179.214 176.870 -0.116 0.000 1.075 353 L CA 1.911 56.685 54.840 -0.111 0.000 0.752 353 L CB -0.755 41.340 42.059 0.059 0.000 0.891 353 L HN 0.140 nan 8.230 nan 0.000 0.432 354 K N -0.843 119.509 120.400 -0.080 0.000 2.296 354 K HA -0.082 4.238 4.320 0.001 0.000 0.200 354 K C 2.178 178.733 176.600 -0.075 0.000 1.048 354 K CA 1.026 57.282 56.287 -0.052 0.000 0.966 354 K CB -0.054 32.423 32.500 -0.038 0.000 0.754 354 K HN 0.112 nan 8.250 nan 0.000 0.466 355 S N 0.836 116.460 115.700 -0.127 0.000 2.537 355 S HA -0.016 4.454 4.470 0.001 0.000 0.240 355 S C 0.630 175.114 174.600 -0.193 0.000 0.981 355 S CA 0.213 58.334 58.200 -0.131 0.000 0.948 355 S CB -0.239 62.901 63.200 -0.100 0.000 0.759 355 S HN 0.103 nan 8.310 nan 0.000 0.531 356 L N 2.760 123.850 121.223 -0.222 0.000 2.418 356 L HA 0.438 4.778 4.340 0.001 0.000 0.265 356 L C 0.929 177.772 176.870 -0.046 0.000 1.143 356 L CA -0.892 53.847 54.840 -0.169 0.000 0.809 356 L CB 0.491 42.481 42.059 -0.115 0.000 1.124 356 L HN 0.273 nan 8.230 nan 0.000 0.456 357 R N 2.600 123.082 120.500 -0.029 0.000 2.719 357 R HA 0.538 4.878 4.340 0.001 0.000 0.233 357 R C -0.221 176.151 176.300 0.120 0.000 1.257 357 R CA -0.551 55.562 56.100 0.022 0.000 1.109 357 R CB 0.687 30.981 30.300 -0.009 0.000 1.447 357 R HN 0.621 nan 8.270 nan 0.000 0.537 358 K N -1.576 118.881 120.400 0.095 0.000 1.682 358 K HA -0.175 4.145 4.320 0.001 0.000 0.585 358 K C -1.788 174.870 176.600 0.097 0.000 1.828 358 K CA 0.766 57.126 56.287 0.122 0.000 0.967 358 K CB -1.242 31.398 32.500 0.234 0.000 1.624 358 K HN 0.626 nan 8.250 nan 0.000 0.656 359 P HA -0.151 nan 4.420 nan 0.000 0.228 359 P C 1.103 178.323 177.300 -0.134 0.000 1.151 359 P CA 1.614 64.642 63.100 -0.120 0.000 0.770 359 P CB -0.062 31.476 31.700 -0.270 0.000 0.786 360 F N 1.265 121.171 119.950 -0.075 0.000 2.102 360 F HA -0.023 4.505 4.527 0.001 0.000 0.298 360 F C 2.541 178.362 175.800 0.034 0.000 1.105 360 F CA 1.584 59.570 58.000 -0.024 0.000 1.239 360 F CB -1.534 37.432 39.000 -0.056 0.000 0.991 360 F HN -0.031 nan 8.300 nan 0.000 0.474 361 G N -0.826 108.079 108.800 0.176 0.000 3.295 361 G HA2 0.003 3.964 3.960 0.001 0.000 0.231 361 G HA3 0.003 3.964 3.960 0.001 0.000 0.231 361 G C 0.187 175.121 174.900 0.057 0.000 1.277 361 G CA 0.301 45.446 45.100 0.074 0.000 1.013 361 G HN 0.341 nan 8.290 nan 0.000 0.509 362 D N -0.935 119.515 120.400 0.083 0.000 2.480 362 D HA -0.022 4.619 4.640 0.001 0.000 0.276 362 D C 1.121 177.489 176.300 0.112 0.000 1.294 362 D CA -0.446 53.594 54.000 0.067 0.000 0.829 362 D CB -0.133 40.690 40.800 0.039 0.000 1.242 362 D HN 0.319 nan 8.370 nan 0.000 0.513 363 F N 1.187 121.123 119.950 -0.024 0.000 2.473 363 F HA 0.167 4.695 4.527 0.001 0.000 0.294 363 F C 1.633 177.463 175.800 0.050 0.000 1.103 363 F CA 0.778 58.763 58.000 -0.026 0.000 1.442 363 F CB 0.079 39.014 39.000 -0.109 0.000 1.097 363 F HN -0.253 nan 8.300 nan 0.000 0.547 364 M N 0.140 119.527 119.600 -0.356 0.000 2.476 364 M HA 0.042 4.523 4.480 0.001 0.000 0.262 364 M C 1.739 178.076 176.300 0.062 0.000 1.111 364 M CA 0.691 55.785 55.300 -0.344 0.000 1.127 364 M CB -0.723 31.748 32.600 -0.216 0.000 1.376 364 M HN 0.149 nan 8.290 nan 0.000 0.465 365 E N 0.629 120.901 120.200 0.120 0.000 2.204 365 E HA -0.078 4.272 4.350 0.001 0.000 0.194 365 E C -1.002 175.689 176.600 0.151 0.000 0.989 365 E CA 1.112 57.624 56.400 0.187 0.000 0.824 365 E CB -0.980 28.774 29.700 0.090 0.000 0.756 365 E HN 0.256 nan 8.360 nan 0.000 0.477 366 P HA -0.114 nan 4.420 nan 0.000 0.214 366 P C 0.758 178.097 177.300 0.065 0.000 1.162 366 P CA 1.625 64.758 63.100 0.055 0.000 0.874 366 P CB 0.026 31.734 31.700 0.014 0.000 0.784 367 K N -1.447 118.943 120.400 -0.017 0.000 2.152 367 K HA -0.136 4.184 4.320 0.001 0.000 0.206 367 K C 1.981 178.592 176.600 0.018 0.000 1.048 367 K CA 1.317 57.586 56.287 -0.031 0.000 0.933 367 K CB -0.741 31.653 32.500 -0.176 0.000 0.721 367 K HN 0.110 nan 8.250 nan 0.000 0.447 368 F N 2.134 122.112 119.950 0.047 0.000 2.146 368 F HA -0.111 4.416 4.527 0.001 0.000 0.298 368 F C 2.273 178.108 175.800 0.058 0.000 1.096 368 F CA 1.289 59.315 58.000 0.043 0.000 1.275 368 F CB -0.218 38.788 39.000 0.011 0.000 1.008 368 F HN 0.064 nan 8.300 nan 0.000 0.480 369 E N -0.699 119.649 120.200 0.246 0.000 2.077 369 E HA -0.253 4.097 4.350 0.001 0.000 0.193 369 E C 2.095 178.791 176.600 0.160 0.000 0.989 369 E CA 1.484 57.986 56.400 0.169 0.000 0.800 369 E CB -0.486 29.296 29.700 0.136 0.000 0.746 369 E HN 0.414 nan 8.360 nan 0.000 0.452 370 F N 1.728 121.705 119.950 0.046 0.000 2.084 370 F HA -0.132 4.396 4.527 0.001 0.000 0.296 370 F C 2.260 178.114 175.800 0.090 0.000 1.111 370 F CA 1.438 59.462 58.000 0.039 0.000 1.224 370 F CB -0.545 38.438 39.000 -0.028 0.000 0.991 370 F HN -0.069 nan 8.300 nan 0.000 0.471 371 A N 0.295 123.044 122.820 -0.120 0.000 1.917 371 A HA -0.184 4.136 4.320 0.001 0.000 0.219 371 A C 2.325 179.857 177.584 -0.086 0.000 1.182 371 A CA 2.317 54.261 52.037 -0.155 0.000 0.633 371 A CB -1.531 17.469 19.000 0.001 0.000 0.819 371 A HN 0.333 nan 8.150 nan 0.000 0.448 372 V N 0.017 119.929 119.914 -0.004 0.000 2.332 372 V HA -0.305 3.815 4.120 0.001 0.000 0.248 372 V C 2.459 178.527 176.094 -0.043 0.000 1.055 372 V CA 2.496 64.803 62.300 0.012 0.000 1.038 372 V CB -0.698 31.159 31.823 0.056 0.000 0.651 372 V HN 0.592 nan 8.190 nan 0.000 0.450 373 K N -0.895 119.463 120.400 -0.071 0.000 2.062 373 K HA -0.113 4.208 4.320 0.001 0.000 0.205 373 K C 2.104 178.625 176.600 -0.131 0.000 1.051 373 K CA 1.496 57.737 56.287 -0.077 0.000 0.941 373 K CB -0.331 32.149 32.500 -0.033 0.000 0.719 373 K HN 0.378 nan 8.250 nan 0.000 0.440 374 F N 2.977 122.666 119.950 -0.435 0.000 2.075 374 F HA -0.168 4.360 4.527 0.001 0.000 0.297 374 F C 1.680 177.317 175.800 -0.272 0.000 1.113 374 F CA 1.469 59.194 58.000 -0.458 0.000 1.218 374 F CB -0.208 38.295 39.000 -0.827 0.000 0.984 374 F HN 0.018 nan 8.300 nan 0.000 0.472 375 N N 0.539 119.126 118.700 -0.188 0.000 2.520 375 N HA -0.070 4.671 4.740 0.001 0.000 0.185 375 N C 1.814 177.206 175.510 -0.196 0.000 1.068 375 N CA 0.930 53.865 53.050 -0.192 0.000 0.911 375 N CB -0.478 37.985 38.487 -0.041 0.000 0.961 375 N HN 0.398 nan 8.380 nan 0.000 0.446 376 A N 0.711 123.421 122.820 -0.183 0.000 2.067 376 A HA 0.003 4.323 4.320 0.001 0.000 0.219 376 A C 2.137 179.606 177.584 -0.192 0.000 1.158 376 A CA 0.552 52.502 52.037 -0.145 0.000 0.661 376 A CB -0.432 18.502 19.000 -0.110 0.000 0.801 376 A HN 0.220 nan 8.150 nan 0.000 0.452 377 L N -0.781 120.264 121.223 -0.298 0.000 2.465 377 L HA -0.052 4.289 4.340 0.001 0.000 0.224 377 L C 0.233 176.905 176.870 -0.331 0.000 1.145 377 L CA 0.490 55.124 54.840 -0.343 0.000 0.834 377 L CB -0.624 41.142 42.059 -0.489 0.000 0.944 377 L HN 0.454 nan 8.230 nan 0.000 0.451 378 E N 0.897 120.936 120.200 -0.268 0.000 2.297 378 E HA -0.216 4.134 4.350 0.001 0.000 0.228 378 E C -0.283 176.221 176.600 -0.159 0.000 1.213 378 E CA 0.138 56.436 56.400 -0.171 0.000 0.712 378 E CB -1.555 28.090 29.700 -0.092 0.000 1.202 378 E HN 0.471 nan 8.360 nan 0.000 0.376 379 L N 1.068 122.142 121.223 -0.249 0.000 2.418 379 L HA 0.259 4.599 4.340 0.001 0.000 0.265 379 L C 0.887 177.727 176.870 -0.050 0.000 1.143 379 L CA -0.283 54.453 54.840 -0.172 0.000 0.809 379 L CB 0.433 42.314 42.059 -0.297 0.000 1.124 379 L HN 0.134 nan 8.230 nan 0.000 0.456 380 D N -1.223 119.182 120.400 0.008 0.000 2.449 380 D HA 0.154 4.794 4.640 0.001 0.000 0.250 380 D C 0.306 176.590 176.300 -0.028 0.000 1.050 380 D CA -0.699 53.302 54.000 0.002 0.000 1.024 380 D CB 0.739 41.532 40.800 -0.012 0.000 1.218 380 D HN 0.383 nan 8.370 nan 0.000 0.566 381 D N -0.127 120.281 120.400 0.014 0.000 2.172 381 D HA -0.179 4.461 4.640 0.001 0.000 0.196 381 D C 1.717 177.900 176.300 -0.195 0.000 0.999 381 D CA 1.485 55.471 54.000 -0.024 0.000 0.856 381 D CB -0.096 40.924 40.800 0.367 0.000 0.934 381 D HN 0.334 nan 8.370 nan 0.000 0.453 382 S N 0.907 116.453 115.700 -0.256 0.000 2.370 382 S HA -0.141 4.329 4.470 0.001 0.000 0.226 382 S C 1.503 176.005 174.600 -0.164 0.000 1.033 382 S CA 1.061 59.020 58.200 -0.400 0.000 1.011 382 S CB -0.117 62.787 63.200 -0.493 0.000 0.852 382 S HN 0.267 nan 8.310 nan 0.000 0.457 383 D N 1.495 121.835 120.400 -0.100 0.000 2.091 383 D HA 0.007 4.648 4.640 0.001 0.000 0.199 383 D C 2.033 178.345 176.300 0.020 0.000 0.980 383 D CA 0.757 54.751 54.000 -0.011 0.000 0.831 383 D CB -0.496 40.318 40.800 0.022 0.000 0.987 383 D HN 0.284 nan 8.370 nan 0.000 0.460 384 L N 1.197 122.398 121.223 -0.036 0.000 2.042 384 L HA -0.194 4.146 4.340 0.001 0.000 0.210 384 L C 2.652 179.505 176.870 -0.028 0.000 1.076 384 L CA 1.157 56.026 54.840 0.047 0.000 0.749 384 L CB -0.505 41.554 42.059 -0.001 0.000 0.893 384 L HN -0.032 nan 8.230 nan 0.000 0.432 385 A N 0.712 123.331 122.820 -0.334 0.000 1.884 385 A HA -0.253 4.067 4.320 0.001 0.000 0.219 385 A C 2.194 179.888 177.584 0.182 0.000 1.197 385 A CA 2.215 54.130 52.037 -0.204 0.000 0.637 385 A CB -0.838 18.093 19.000 -0.114 0.000 0.827 385 A HN 0.426 nan 8.150 nan 0.000 0.450 386 I N -2.198 118.482 120.570 0.182 0.000 2.315 386 I HA -0.188 3.983 4.170 0.001 0.000 0.248 386 I C 2.397 178.678 176.117 0.273 0.000 1.117 386 I CA 1.477 62.917 61.300 0.232 0.000 1.404 386 I CB -0.562 37.551 38.000 0.189 0.000 1.071 386 I HN 0.382 nan 8.210 nan 0.000 0.419 387 F N 2.374 122.401 119.950 0.128 0.000 2.126 387 F HA -0.222 4.305 4.527 0.000 0.000 0.299 387 F C 2.380 178.273 175.800 0.155 0.000 1.096 387 F CA 1.473 59.561 58.000 0.148 0.000 1.255 387 F CB -0.235 38.856 39.000 0.152 0.000 0.997 387 F HN -0.114 nan 8.300 nan 0.000 0.479 388 I N 0.719 121.321 120.570 0.053 0.000 2.163 388 I HA -0.285 3.885 4.170 0.001 0.000 0.243 388 I C 2.751 178.910 176.117 0.070 0.000 1.085 388 I CA 1.506 62.797 61.300 -0.015 0.000 1.347 388 I CB -2.170 35.886 38.000 0.094 0.000 1.044 388 I HN 0.227 nan 8.210 nan 0.000 0.408 389 A N 0.603 123.560 122.820 0.229 0.000 1.902 389 A HA -0.146 4.175 4.320 0.001 0.000 0.217 389 A C 2.589 180.220 177.584 0.079 0.000 1.181 389 A CA 1.739 53.882 52.037 0.177 0.000 0.623 389 A CB -1.001 18.115 19.000 0.194 0.000 0.818 389 A HN 0.241 nan 8.150 nan 0.000 0.443 390 V N 0.396 120.345 119.914 0.058 0.000 2.287 390 V HA -0.310 3.810 4.120 0.001 0.000 0.248 390 V C 2.433 178.515 176.094 -0.021 0.000 1.053 390 V CA 2.235 64.562 62.300 0.044 0.000 1.027 390 V CB -0.665 31.213 31.823 0.091 0.000 0.646 390 V HN 0.607 nan 8.190 nan 0.000 0.447 391 I N -0.415 120.068 120.570 -0.144 0.000 2.264 391 I HA -0.276 3.894 4.170 0.001 0.000 0.248 391 I C 2.199 178.301 176.117 -0.025 0.000 1.111 391 I CA 1.760 62.976 61.300 -0.140 0.000 1.382 391 I CB -0.374 37.467 38.000 -0.265 0.000 1.060 391 I HN 0.278 nan 8.210 nan 0.000 0.418 392 I N 0.139 120.713 120.570 0.007 0.000 2.233 392 I HA -0.208 3.963 4.170 0.001 0.000 0.243 392 I C 1.437 177.624 176.117 0.117 0.000 1.093 392 I CA 0.842 62.179 61.300 0.061 0.000 1.380 392 I CB -0.236 37.778 38.000 0.023 0.000 1.067 392 I HN 0.148 nan 8.210 nan 0.000 0.413 393 L N 1.904 123.192 121.223 0.108 0.000 2.930 393 L HA 0.112 4.453 4.340 0.001 0.000 0.250 393 L C 0.304 177.225 176.870 0.084 0.000 1.320 393 L CA 0.602 55.515 54.840 0.122 0.000 1.163 393 L CB -1.394 40.735 42.059 0.116 0.000 1.542 393 L HN 0.092 nan 8.230 nan 0.000 0.428 394 S N 0.254 115.998 115.700 0.074 0.000 2.405 394 S HA 0.243 4.714 4.470 0.001 0.000 0.291 394 S C 1.456 176.083 174.600 0.044 0.000 1.137 394 S CA -0.286 57.944 58.200 0.050 0.000 1.061 394 S CB 1.237 64.460 63.200 0.039 0.000 1.001 394 S HN 0.582 nan 8.310 nan 0.000 0.507 395 G N 1.952 110.772 108.800 0.034 0.000 2.882 395 G HA2 -0.070 3.891 3.960 0.001 0.000 0.206 395 G HA3 -0.070 3.891 3.960 0.001 0.000 0.206 395 G C 0.649 175.551 174.900 0.003 0.000 1.155 395 G CA -0.007 45.105 45.100 0.022 0.000 0.800 395 G HN 0.789 nan 8.290 nan 0.000 0.524 396 D N -0.255 120.140 120.400 -0.009 0.000 2.501 396 D HA 0.071 4.712 4.640 0.001 0.000 0.226 396 D C 0.224 176.477 176.300 -0.078 0.000 1.198 396 D CA -0.503 53.476 54.000 -0.035 0.000 0.830 396 D CB 0.426 41.207 40.800 -0.032 0.000 1.014 396 D HN -0.068 nan 8.370 nan 0.000 0.496 397 R N 2.455 122.911 120.500 -0.073 0.000 2.438 397 R HA 0.287 4.627 4.340 0.001 0.000 0.287 397 R C -2.142 174.041 176.300 -0.195 0.000 1.077 397 R CA -1.773 54.223 56.100 -0.173 0.000 1.034 397 R CB -0.078 30.208 30.300 -0.023 0.000 0.993 397 R HN 0.188 nan 8.270 nan 0.000 0.459 398 P HA -0.006 nan 4.420 nan 0.000 0.269 398 P C 0.544 177.811 177.300 -0.055 0.000 1.209 398 P CA 0.348 63.326 63.100 -0.204 0.000 0.776 398 P CB 0.566 32.109 31.700 -0.261 0.000 0.876 399 G N 1.336 110.130 108.800 -0.011 0.000 2.179 399 G HA2 -0.245 3.716 3.960 0.001 0.000 0.260 399 G HA3 -0.245 3.716 3.960 0.001 0.000 0.260 399 G C 0.119 175.039 174.900 0.033 0.000 0.977 399 G CA -0.123 44.996 45.100 0.032 0.000 0.641 399 G HN 0.486 nan 8.290 nan 0.000 0.533 400 L N 0.392 121.627 121.223 0.020 0.000 2.490 400 L HA 0.266 4.607 4.340 0.001 0.000 0.274 400 L C 2.041 178.914 176.870 0.006 0.000 1.201 400 L CA -0.322 54.529 54.840 0.018 0.000 0.869 400 L CB 0.640 42.706 42.059 0.013 0.000 1.123 400 L HN 0.112 nan 8.230 nan 0.000 0.484 401 L N 2.050 123.274 121.223 0.001 0.000 2.249 401 L HA 0.084 4.425 4.340 0.001 0.000 0.207 401 L C 0.720 177.585 176.870 -0.009 0.000 1.090 401 L CA 0.587 55.424 54.840 -0.005 0.000 0.802 401 L CB -0.090 41.964 42.059 -0.008 0.000 0.947 401 L HN 0.628 nan 8.230 nan 0.000 0.453 402 N N -0.648 118.044 118.700 -0.013 0.000 2.690 402 N HA 0.159 4.900 4.740 0.001 0.000 0.255 402 N C 0.354 175.857 175.510 -0.013 0.000 1.195 402 N CA -0.094 52.947 53.050 -0.015 0.000 0.790 402 N CB 1.263 39.737 38.487 -0.022 0.000 1.216 402 N HN -0.228 nan 8.380 nan 0.000 0.528 403 V N 2.706 122.616 119.914 -0.006 0.000 2.427 403 V HA -0.180 3.941 4.120 0.001 0.000 0.248 403 V C 2.476 178.571 176.094 0.002 0.000 1.051 403 V CA 1.450 63.750 62.300 -0.000 0.000 1.048 403 V CB -0.406 31.417 31.823 0.000 0.000 0.666 403 V HN 0.615 nan 8.190 nan 0.000 0.456 404 K N 0.464 120.864 120.400 -0.000 0.000 2.015 404 K HA -0.250 4.070 4.320 0.001 0.000 0.220 404 K C -0.039 176.563 176.600 0.004 0.000 1.055 404 K CA 2.576 58.864 56.287 0.002 0.000 0.951 404 K CB -1.322 31.178 32.500 -0.001 0.000 0.725 404 K HN 0.403 nan 8.250 nan 0.000 0.449 405 P HA -0.160 nan 4.420 nan 0.000 0.216 405 P C 1.284 178.587 177.300 0.005 0.000 1.153 405 P CA 1.478 64.574 63.100 -0.005 0.000 0.858 405 P CB -0.058 31.629 31.700 -0.022 0.000 0.789 406 I N -0.581 119.993 120.570 0.007 0.000 2.315 406 I HA -0.200 3.970 4.170 0.001 0.000 0.248 406 I C 2.243 178.385 176.117 0.041 0.000 1.117 406 I CA 1.457 62.774 61.300 0.028 0.000 1.404 406 I CB -0.618 37.400 38.000 0.029 0.000 1.071 406 I HN 0.007 nan 8.210 nan 0.000 0.419 407 E N 0.714 120.932 120.200 0.031 0.000 2.107 407 E HA -0.177 4.173 4.350 0.001 0.000 0.191 407 E C 1.624 178.247 176.600 0.039 0.000 0.982 407 E CA 0.962 57.383 56.400 0.035 0.000 0.809 407 E CB -0.005 29.712 29.700 0.027 0.000 0.756 407 E HN 0.469 nan 8.360 nan 0.000 0.459 408 D N 0.949 121.367 120.400 0.030 0.000 2.117 408 D HA -0.141 4.499 4.640 0.001 0.000 0.197 408 D C 2.067 178.390 176.300 0.038 0.000 0.987 408 D CA 0.897 54.915 54.000 0.030 0.000 0.829 408 D CB -0.143 40.669 40.800 0.019 0.000 0.961 408 D HN 0.210 nan 8.370 nan 0.000 0.460 409 I N 0.823 121.418 120.570 0.042 0.000 2.142 409 I HA -0.285 3.885 4.170 0.001 0.000 0.240 409 I C 2.752 178.910 176.117 0.068 0.000 1.078 409 I CA 1.059 62.391 61.300 0.053 0.000 1.343 409 I CB -0.374 37.664 38.000 0.064 0.000 1.046 409 I HN -0.010 nan 8.210 nan 0.000 0.405 410 Q N 1.002 120.846 119.800 0.074 0.000 2.077 410 Q HA -0.279 4.061 4.340 0.001 0.000 0.206 410 Q C 1.782 177.838 176.000 0.094 0.000 0.989 410 Q CA 2.227 58.082 55.803 0.086 0.000 0.853 410 Q CB -0.007 28.779 28.738 0.080 0.000 0.907 410 Q HN 0.447 nan 8.270 nan 0.000 0.418 411 D N 0.153 120.602 120.400 0.080 0.000 2.123 411 D HA -0.177 4.464 4.640 0.001 0.000 0.196 411 D C 1.611 177.958 176.300 0.078 0.000 0.992 411 D CA 1.016 55.067 54.000 0.084 0.000 0.833 411 D CB -0.528 40.310 40.800 0.064 0.000 0.954 411 D HN 0.294 nan 8.370 nan 0.000 0.455 412 N N 0.414 119.151 118.700 0.062 0.000 2.244 412 N HA -0.067 4.673 4.740 0.001 0.000 0.183 412 N C 1.919 177.465 175.510 0.061 0.000 1.016 412 N CA 0.409 53.489 53.050 0.049 0.000 0.866 412 N CB -0.164 38.346 38.487 0.037 0.000 0.980 412 N HN 0.211 nan 8.380 nan 0.000 0.430 413 L N 0.159 121.431 121.223 0.082 0.000 2.072 413 L HA -0.039 4.302 4.340 0.001 0.000 0.205 413 L C 2.274 179.222 176.870 0.130 0.000 1.079 413 L CA 0.548 55.450 54.840 0.104 0.000 0.752 413 L CB -0.279 41.850 42.059 0.116 0.000 0.906 413 L HN 0.129 nan 8.230 nan 0.000 0.436 414 L N -0.786 120.532 121.223 0.158 0.000 2.131 414 L HA -0.228 4.112 4.340 0.001 0.000 0.210 414 L C 2.661 179.600 176.870 0.115 0.000 1.092 414 L CA 1.183 56.172 54.840 0.247 0.000 0.759 414 L CB -0.433 41.811 42.059 0.308 0.000 0.903 414 L HN 0.349 nan 8.230 nan 0.000 0.435 415 Q N -0.314 119.515 119.800 0.049 0.000 2.046 415 Q HA -0.170 4.171 4.340 0.001 0.000 0.200 415 Q C 2.491 178.444 176.000 -0.078 0.000 0.975 415 Q CA 1.543 57.322 55.803 -0.039 0.000 0.836 415 Q CB -0.305 28.430 28.738 -0.006 0.000 0.896 415 Q HN 0.557 nan 8.270 nan 0.000 0.428 416 A N 0.992 123.805 122.820 -0.012 0.000 1.933 416 A HA -0.169 4.151 4.320 0.001 0.000 0.218 416 A C 2.063 179.636 177.584 -0.017 0.000 1.175 416 A CA 1.106 53.140 52.037 -0.005 0.000 0.628 416 A CB -0.547 18.477 19.000 0.039 0.000 0.814 416 A HN 0.333 nan 8.150 nan 0.000 0.444 417 L N 0.113 121.344 121.223 0.014 0.000 2.056 417 L HA -0.129 4.211 4.340 0.001 0.000 0.207 417 L C 2.227 179.010 176.870 -0.145 0.000 1.078 417 L CA 2.669 57.537 54.840 0.047 0.000 0.749 417 L CB -0.725 41.481 42.059 0.246 0.000 0.901 417 L HN 0.599 nan 8.230 nan 0.000 0.433 418 E N -0.756 119.149 120.200 -0.493 0.000 2.058 418 E HA -0.292 4.059 4.350 0.001 0.000 0.194 418 E C 2.205 178.601 176.600 -0.340 0.000 0.997 418 E CA 1.769 57.672 56.400 -0.829 0.000 0.801 418 E CB -0.306 28.755 29.700 -1.065 0.000 0.746 418 E HN 0.440 nan 8.360 nan 0.000 0.450 419 L N 1.086 122.182 121.223 -0.213 0.000 2.083 419 L HA -0.190 4.150 4.340 0.001 0.000 0.209 419 L C 2.403 179.226 176.870 -0.078 0.000 1.083 419 L CA 1.833 56.602 54.840 -0.117 0.000 0.752 419 L CB -0.531 41.481 42.059 -0.079 0.000 0.899 419 L HN 0.172 nan 8.230 nan 0.000 0.433 420 Q N -0.247 119.515 119.800 -0.064 0.000 2.050 420 Q HA -0.177 4.163 4.340 0.001 0.000 0.202 420 Q C 2.084 178.083 176.000 -0.003 0.000 0.980 420 Q CA 2.165 57.949 55.803 -0.031 0.000 0.840 420 Q CB -0.566 28.171 28.738 -0.003 0.000 0.898 420 Q HN 0.601 nan 8.270 nan 0.000 0.424 421 L N -0.056 121.180 121.223 0.020 0.000 2.141 421 L HA -0.137 4.203 4.340 0.001 0.000 0.209 421 L C 2.247 179.174 176.870 0.096 0.000 1.094 421 L CA 1.052 55.963 54.840 0.119 0.000 0.763 421 L CB -0.421 41.687 42.059 0.082 0.000 0.908 421 L HN 0.148 nan 8.230 nan 0.000 0.437 422 K N 0.194 120.596 120.400 0.003 0.000 2.167 422 K HA 0.004 4.324 4.320 0.001 0.000 0.203 422 K C 2.052 178.644 176.600 -0.013 0.000 1.052 422 K CA 0.972 57.257 56.287 -0.002 0.000 0.956 422 K CB -0.134 32.344 32.500 -0.036 0.000 0.735 422 K HN 0.318 nan 8.250 nan 0.000 0.451 423 L N 0.454 121.655 121.223 -0.036 0.000 2.162 423 L HA -0.022 4.318 4.340 0.001 0.000 0.205 423 L C 2.141 178.952 176.870 -0.098 0.000 1.086 423 L CA 0.849 55.655 54.840 -0.057 0.000 0.778 423 L CB -0.256 41.768 42.059 -0.059 0.000 0.928 423 L HN 0.256 nan 8.230 nan 0.000 0.446 424 N N -1.326 117.288 118.700 -0.143 0.000 2.424 424 N HA -0.062 4.678 4.740 0.001 0.000 0.178 424 N C 0.046 175.217 175.510 -0.566 0.000 1.060 424 N CA 0.235 53.077 53.050 -0.346 0.000 0.901 424 N CB 0.434 38.679 38.487 -0.404 0.000 0.979 424 N HN 0.343 nan 8.380 nan 0.000 0.451 425 H N -0.803 118.236 119.070 -0.051 0.000 2.514 425 H HA 0.194 4.750 4.556 0.001 0.000 0.226 425 H C -2.097 173.209 175.328 -0.037 0.000 1.421 425 H CA -1.163 54.857 56.048 -0.047 0.000 1.394 425 H CB 1.643 31.373 29.762 -0.052 0.000 1.701 425 H HN 0.212 nan 8.280 nan 0.000 0.515 426 P HA -0.214 nan 4.420 nan 0.000 0.215 426 P C 1.673 178.990 177.300 0.028 0.000 1.153 426 P CA 1.561 64.672 63.100 0.018 0.000 0.853 426 P CB 0.342 32.039 31.700 -0.006 0.000 0.788 427 E N 0.195 120.414 120.200 0.031 0.000 2.130 427 E HA -0.138 4.212 4.350 0.001 0.000 0.196 427 E C 0.216 176.829 176.600 0.022 0.000 0.998 427 E CA 1.164 57.579 56.400 0.025 0.000 0.806 427 E CB -0.892 28.823 29.700 0.025 0.000 0.738 427 E HN 0.228 nan 8.360 nan 0.000 0.459 428 S N 1.194 116.915 115.700 0.035 0.000 2.415 428 S HA 0.300 4.771 4.470 0.001 0.000 0.313 428 S C -0.203 174.397 174.600 -0.001 0.000 1.067 428 S CA -0.814 57.385 58.200 -0.002 0.000 1.099 428 S CB 1.500 64.669 63.200 -0.052 0.000 0.991 428 S HN 0.210 nan 8.310 nan 0.000 0.491 429 S N 3.081 118.781 115.700 -0.001 0.000 2.549 429 S HA 0.069 4.539 4.470 0.001 0.000 0.286 429 S C 0.729 175.333 174.600 0.008 0.000 1.314 429 S CA 0.013 58.218 58.200 0.007 0.000 1.062 429 S CB -0.245 62.958 63.200 0.005 0.000 0.865 429 S HN 0.743 nan 8.310 nan 0.000 0.498 430 Q N 1.381 121.199 119.800 0.030 0.000 2.480 430 Q HA -0.209 4.131 4.340 0.001 0.000 0.265 430 Q C 0.592 176.614 176.000 0.037 0.000 1.072 430 Q CA 0.727 56.559 55.803 0.048 0.000 1.018 430 Q CB -2.108 26.646 28.738 0.027 0.000 1.433 430 Q HN 0.797 nan 8.270 nan 0.000 0.513 431 L N -0.677 120.560 121.223 0.023 0.000 2.079 431 L HA -0.112 4.228 4.340 0.001 0.000 0.210 431 L C 1.833 178.727 176.870 0.040 0.000 1.081 431 L CA 2.070 56.892 54.840 -0.030 0.000 0.752 431 L CB -0.465 41.532 42.059 -0.104 0.000 0.896 431 L HN 0.361 nan 8.230 nan 0.000 0.433 432 F N 0.468 120.384 119.950 -0.057 0.000 2.065 432 F HA -0.271 4.257 4.527 0.001 0.000 0.298 432 F C 2.345 178.137 175.800 -0.013 0.000 1.112 432 F CA 1.544 59.529 58.000 -0.026 0.000 1.212 432 F CB -1.053 37.948 39.000 0.002 0.000 0.975 432 F HN 0.173 nan 8.300 nan 0.000 0.476 433 A N 0.236 123.013 122.820 -0.071 0.000 1.877 433 A HA -0.226 4.094 4.320 0.001 0.000 0.216 433 A C 2.283 179.796 177.584 -0.118 0.000 1.186 433 A CA 2.003 53.946 52.037 -0.157 0.000 0.620 433 A CB -0.754 18.215 19.000 -0.052 0.000 0.822 433 A HN 0.475 nan 8.150 nan 0.000 0.443 434 K N -0.863 119.491 120.400 -0.076 0.000 2.103 434 K HA -0.132 4.188 4.320 0.001 0.000 0.207 434 K C 1.901 178.452 176.600 -0.082 0.000 1.048 434 K CA 1.375 57.619 56.287 -0.072 0.000 0.930 434 K CB -0.386 32.065 32.500 -0.081 0.000 0.716 434 K HN 0.397 nan 8.250 nan 0.000 0.444 435 L N 1.411 122.560 121.223 -0.124 0.000 2.027 435 L HA -0.109 4.231 4.340 0.001 0.000 0.206 435 L C 1.865 178.706 176.870 -0.048 0.000 1.074 435 L CA 1.495 56.239 54.840 -0.160 0.000 0.745 435 L CB -0.362 41.554 42.059 -0.237 0.000 0.898 435 L HN 0.113 nan 8.230 nan 0.000 0.433 436 L N -0.926 120.249 121.223 -0.080 0.000 2.131 436 L HA -0.234 4.107 4.340 0.001 0.000 0.210 436 L C 2.606 179.499 176.870 0.038 0.000 1.092 436 L CA 1.205 56.035 54.840 -0.016 0.000 0.759 436 L CB -0.506 41.431 42.059 -0.203 0.000 0.903 436 L HN 0.426 nan 8.230 nan 0.000 0.435 437 Q N -0.372 119.434 119.800 0.009 0.000 2.167 437 Q HA -0.161 4.180 4.340 0.001 0.000 0.202 437 Q C 2.015 178.077 176.000 0.105 0.000 0.970 437 Q CA 0.870 56.696 55.803 0.039 0.000 0.855 437 Q CB 0.081 28.828 28.738 0.015 0.000 0.911 437 Q HN 0.280 nan 8.270 nan 0.000 0.438 438 K N 0.387 120.882 120.400 0.158 0.000 2.360 438 K HA -0.090 4.230 4.320 0.001 0.000 0.201 438 K C 1.630 178.407 176.600 0.294 0.000 1.046 438 K CA 0.948 57.406 56.287 0.285 0.000 0.945 438 K CB -0.140 32.610 32.500 0.417 0.000 0.750 438 K HN 0.328 nan 8.250 nan 0.000 0.464 439 M N 0.293 120.044 119.600 0.252 0.000 2.539 439 M HA -0.118 4.363 4.480 0.001 0.000 0.261 439 M C 1.570 177.928 176.300 0.096 0.000 1.069 439 M CA 1.128 56.545 55.300 0.194 0.000 1.081 439 M CB -0.187 32.514 32.600 0.169 0.000 1.412 439 M HN 0.044 nan 8.290 nan 0.000 0.482 440 T N -0.259 114.350 114.554 0.093 0.000 2.781 440 T HA -0.082 4.268 4.350 0.001 0.000 0.252 440 T C 1.096 175.813 174.700 0.029 0.000 1.039 440 T CA 1.397 63.527 62.100 0.050 0.000 1.147 440 T CB -0.335 68.563 68.868 0.051 0.000 0.865 440 T HN 0.337 nan 8.240 nan 0.000 0.423 441 D N 1.588 122.034 120.400 0.076 0.000 2.149 441 D HA -0.094 4.546 4.640 0.001 0.000 0.194 441 D C 2.021 178.214 176.300 -0.178 0.000 1.001 441 D CA 0.828 54.856 54.000 0.046 0.000 0.849 441 D CB -0.549 40.426 40.800 0.292 0.000 0.939 441 D HN 0.236 nan 8.370 nan 0.000 0.449 442 L N 0.326 121.419 121.223 -0.217 0.000 1.990 442 L HA -0.201 4.139 4.340 0.001 0.000 0.213 442 L C 2.587 179.346 176.870 -0.185 0.000 1.072 442 L CA 1.290 55.931 54.840 -0.333 0.000 0.755 442 L CB -0.343 41.626 42.059 -0.150 0.000 0.889 442 L HN 0.059 nan 8.230 nan 0.000 0.432 443 R N -0.380 120.069 120.500 -0.085 0.000 2.105 443 R HA -0.214 4.126 4.340 0.001 0.000 0.239 443 R C 2.151 178.409 176.300 -0.069 0.000 1.135 443 R CA 1.344 57.412 56.100 -0.053 0.000 0.967 443 R CB -0.604 29.680 30.300 -0.026 0.000 0.861 443 R HN 0.364 nan 8.270 nan 0.000 0.442 444 Q N 0.943 120.695 119.800 -0.080 0.000 2.046 444 Q HA -0.038 4.303 4.340 0.001 0.000 0.200 444 Q C 2.062 177.996 176.000 -0.110 0.000 0.975 444 Q CA 1.182 56.941 55.803 -0.072 0.000 0.836 444 Q CB -0.249 28.458 28.738 -0.051 0.000 0.896 444 Q HN 0.163 nan 8.270 nan 0.000 0.428 445 I N -0.032 120.420 120.570 -0.196 0.000 2.194 445 I HA -0.264 3.906 4.170 0.001 0.000 0.246 445 I C 2.130 178.101 176.117 -0.243 0.000 1.093 445 I CA 1.140 62.260 61.300 -0.300 0.000 1.355 445 I CB -1.045 36.608 38.000 -0.578 0.000 1.046 445 I HN 0.102 nan 8.210 nan 0.000 0.413 446 V N 0.779 120.599 119.914 -0.158 0.000 2.379 446 V HA -0.215 3.905 4.120 0.001 0.000 0.245 446 V C 2.664 178.744 176.094 -0.024 0.000 1.044 446 V CA 2.069 64.344 62.300 -0.042 0.000 1.036 446 V CB -1.234 30.591 31.823 0.003 0.000 0.664 446 V HN 0.573 nan 8.190 nan 0.000 0.453 447 T N -1.556 112.974 114.554 -0.041 0.000 2.777 447 T HA -0.253 4.098 4.350 0.001 0.000 0.266 447 T C 1.746 176.428 174.700 -0.029 0.000 1.040 447 T CA 1.756 63.835 62.100 -0.034 0.000 1.141 447 T CB -0.345 68.502 68.868 -0.035 0.000 0.868 447 T HN 0.524 nan 8.240 nan 0.000 0.444 448 E N 0.444 120.625 120.200 -0.032 0.000 2.038 448 E HA -0.286 4.065 4.350 0.001 0.000 0.195 448 E C 2.171 178.760 176.600 -0.018 0.000 1.000 448 E CA 1.587 57.969 56.400 -0.030 0.000 0.803 448 E CB -0.289 29.390 29.700 -0.035 0.000 0.750 448 E HN 0.789 nan 8.360 nan 0.000 0.448 449 H N -0.334 118.687 119.070 -0.081 0.000 2.319 449 H HA -0.139 4.417 4.556 0.001 0.000 0.297 449 H C 1.929 177.209 175.328 -0.080 0.000 1.097 449 H CA 2.061 58.080 56.048 -0.049 0.000 1.285 449 H CB -0.243 29.533 29.762 0.023 0.000 1.368 449 H HN 0.044 nan 8.280 nan 0.000 0.495 450 V N 0.789 120.688 119.914 -0.024 0.000 2.469 450 V HA -0.264 3.856 4.120 0.001 0.000 0.251 450 V C 2.242 178.259 176.094 -0.128 0.000 1.064 450 V CA 1.907 64.158 62.300 -0.081 0.000 1.066 450 V CB -0.375 31.419 31.823 -0.047 0.000 0.667 450 V HN 0.553 nan 8.190 nan 0.000 0.461 451 Q N -0.658 119.070 119.800 -0.120 0.000 2.083 451 Q HA -0.085 4.256 4.340 0.001 0.000 0.198 451 Q C 2.274 178.166 176.000 -0.179 0.000 0.969 451 Q CA 1.088 56.820 55.803 -0.118 0.000 0.838 451 Q CB -0.800 27.886 28.738 -0.087 0.000 0.900 451 Q HN 0.518 nan 8.270 nan 0.000 0.436 452 L N 0.780 121.852 121.223 -0.253 0.000 2.079 452 L HA -0.132 4.208 4.340 0.001 0.000 0.210 452 L C 1.856 178.477 176.870 -0.415 0.000 1.081 452 L CA 1.479 56.100 54.840 -0.364 0.000 0.752 452 L CB -0.712 41.049 42.059 -0.497 0.000 0.896 452 L HN 0.226 nan 8.230 nan 0.000 0.433 453 L N -0.465 120.531 121.223 -0.377 0.000 2.549 453 L HA -0.164 4.177 4.340 0.001 0.000 0.229 453 L C 2.638 179.409 176.870 -0.166 0.000 1.158 453 L CA 0.367 55.052 54.840 -0.258 0.000 0.842 453 L CB -0.398 41.563 42.059 -0.163 0.000 0.952 453 L HN 0.457 nan 8.230 nan 0.000 0.452 454 Q N 0.214 119.917 119.800 -0.163 0.000 1.911 454 Q HA -0.106 4.234 4.340 0.001 0.000 0.202 454 Q C 2.329 178.259 176.000 -0.116 0.000 0.976 454 Q CA 1.602 57.340 55.803 -0.109 0.000 0.845 454 Q CB -0.217 28.465 28.738 -0.094 0.000 0.903 454 Q HN 0.295 nan 8.270 nan 0.000 0.437 455 V N 2.324 122.156 119.914 -0.136 0.000 2.363 455 V HA -0.286 3.834 4.120 0.001 0.000 0.254 455 V C 2.446 178.453 176.094 -0.146 0.000 1.074 455 V CA 1.464 63.687 62.300 -0.128 0.000 1.069 455 V CB -0.764 30.973 31.823 -0.144 0.000 0.659 455 V HN 0.458 nan 8.190 nan 0.000 0.455 456 I N 0.134 120.566 120.570 -0.230 0.000 3.102 456 I HA -0.125 4.046 4.170 0.001 0.000 0.278 456 I C 1.957 178.026 176.117 -0.082 0.000 1.316 456 I CA 1.399 62.556 61.300 -0.239 0.000 1.425 456 I CB -0.532 37.216 38.000 -0.420 0.000 1.073 456 I HN 0.362 nan 8.210 nan 0.000 0.503 457 K N 0.593 120.956 120.400 -0.062 0.000 2.323 457 K HA 0.004 4.324 4.320 0.001 0.000 0.197 457 K C 1.351 177.945 176.600 -0.009 0.000 1.043 457 K CA 0.393 56.670 56.287 -0.016 0.000 0.997 457 K CB -0.065 32.425 32.500 -0.018 0.000 0.807 457 K HN 0.089 nan 8.250 nan 0.000 0.497 458 K N 1.032 121.418 120.400 -0.024 0.000 2.591 458 K HA 0.082 4.402 4.320 0.001 0.000 0.197 458 K C 0.375 176.978 176.600 0.004 0.000 1.026 458 K CA 0.230 56.510 56.287 -0.013 0.000 1.127 458 K CB 0.140 32.626 32.500 -0.023 0.000 0.871 458 K HN 0.000 nan 8.250 nan 0.000 0.507 459 T N -0.174 114.390 114.554 0.016 0.000 2.708 459 T HA 0.173 4.523 4.350 0.001 0.000 0.256 459 T C 0.335 175.060 174.700 0.042 0.000 0.946 459 T CA -0.869 61.260 62.100 0.049 0.000 1.039 459 T CB 0.738 69.665 68.868 0.099 0.000 1.557 459 T HN 0.126 nan 8.240 nan 0.000 0.576 460 E N 1.280 121.511 120.200 0.051 0.000 4.471 460 E HA 0.377 4.728 4.350 0.001 0.000 0.553 460 E C 0.026 176.650 176.600 0.039 0.000 1.497 460 E CA -0.120 56.296 56.400 0.027 0.000 3.644 460 E CB -0.483 29.217 29.700 -0.001 0.000 1.401 460 E HN 0.839 nan 8.360 nan 0.000 0.458 465 L N 3.804 125.065 121.223 0.064 0.000 2.309 465 L HA 0.519 4.859 4.340 0.001 0.000 0.282 465 L C 1.917 178.853 176.870 0.110 0.000 1.036 465 L CA -0.968 53.924 54.840 0.087 0.000 0.806 465 L CB 0.826 42.926 42.059 0.070 0.000 1.220 465 L HN 0.912 nan 8.230 nan 0.000 0.429 466 H N 3.675 122.767 119.070 0.036 0.000 2.375 466 H HA -0.184 4.372 4.556 0.001 0.000 0.289 466 H C -0.930 174.426 175.328 0.048 0.000 1.121 466 H CA 2.742 58.814 56.048 0.040 0.000 1.207 466 H CB -0.620 29.160 29.762 0.030 0.000 1.355 466 H HN 0.463 nan 8.280 nan 0.000 0.486 467 P HA -0.160 nan 4.420 nan 0.000 0.222 467 P C 0.945 178.252 177.300 0.013 0.000 1.139 467 P CA 1.091 64.226 63.100 0.058 0.000 0.790 467 P CB 0.036 31.773 31.700 0.062 0.000 0.757 468 L N -2.730 118.491 121.223 -0.003 0.000 2.701 468 L HA 0.190 4.530 4.340 0.001 0.000 0.238 468 L C 1.670 178.538 176.870 -0.003 0.000 1.106 468 L CA 0.791 55.632 54.840 0.002 0.000 0.898 468 L CB -0.528 41.542 42.059 0.018 0.000 1.188 468 L HN -0.128 nan 8.230 nan 0.000 0.508 469 L N -1.205 119.971 121.223 -0.077 0.000 2.023 469 L HA -0.150 4.191 4.340 0.001 0.000 0.205 469 L C 2.402 179.266 176.870 -0.011 0.000 1.073 469 L CA 1.044 55.847 54.840 -0.063 0.000 0.745 469 L CB -0.651 41.215 42.059 -0.321 0.000 0.900 469 L HN 0.277 nan 8.230 nan 0.000 0.435 470 Q N 0.089 119.754 119.800 -0.226 0.000 2.156 470 Q HA -0.304 4.037 4.340 0.001 0.000 0.211 470 Q C 2.031 178.074 176.000 0.072 0.000 0.995 470 Q CA 2.030 57.800 55.803 -0.055 0.000 0.877 470 Q CB -0.294 28.431 28.738 -0.020 0.000 0.920 470 Q HN 0.345 nan 8.270 nan 0.000 0.416 471 E N 0.720 120.943 120.200 0.037 0.000 2.478 471 E HA -0.046 4.304 4.350 0.001 0.000 0.198 471 E C 1.317 177.910 176.600 -0.011 0.000 1.046 471 E CA 0.410 56.822 56.400 0.020 0.000 0.870 471 E CB -0.094 29.608 29.700 0.003 0.000 0.818 471 E HN 0.391 nan 8.360 nan 0.000 0.527 472 I N 0.079 120.659 120.570 0.016 0.000 3.793 472 I HA 0.036 4.206 4.170 0.001 0.000 0.315 472 I C -0.217 175.506 176.117 -0.658 0.000 1.275 472 I CA 0.054 61.196 61.300 -0.263 0.000 1.214 472 I CB 0.041 37.873 38.000 -0.280 0.000 1.018 472 I HN -0.031 nan 8.210 nan 0.000 0.439 473 Y N 0.000 120.262 120.300 -0.064 0.000 2.660 473 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 473 Y CA 0.000 58.066 58.100 -0.056 0.000 1.940 473 Y CB 0.000 38.425 38.460 -0.058 0.000 1.050 473 Y HN 0.000 nan 8.280 nan 0.000 0.758