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 2zvt_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLQEQSKE VAIRIFQGSQ 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 KKTETXXXXH 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 -0.002 0.000 0.976 207 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 208 S N 0.090 115.786 115.700 -0.007 0.000 2.595 208 S HA 0.065 4.535 4.470 0.000 0.000 0.235 208 S C 1.514 176.110 174.600 -0.006 0.000 0.974 208 S CA 1.152 59.346 58.200 -0.011 0.000 0.942 208 S CB -0.053 63.138 63.200 -0.016 0.000 0.766 208 S HN 0.439 nan 8.310 nan 0.000 0.536 209 A N 1.029 123.848 122.820 -0.002 0.000 1.861 209 A HA 0.062 4.383 4.320 0.000 0.000 0.212 209 A C 1.999 179.587 177.584 0.007 0.000 1.199 209 A CA 1.203 53.241 52.037 0.002 0.000 0.613 209 A CB -0.809 18.192 19.000 0.001 0.000 0.846 209 A HN 0.549 nan 8.150 nan 0.000 0.446 210 D N -0.422 119.981 120.400 0.006 0.000 2.219 210 D HA -0.076 4.564 4.640 0.000 0.000 0.205 210 D C 1.644 177.953 176.300 0.015 0.000 0.970 210 D CA 0.687 54.692 54.000 0.008 0.000 0.851 210 D CB -0.057 40.745 40.800 0.003 0.000 0.943 210 D HN 0.183 nan 8.370 nan 0.000 0.488 211 L N 0.572 121.803 121.223 0.013 0.000 2.141 211 L HA -0.001 4.340 4.340 0.000 0.000 0.209 211 L C 2.449 179.335 176.870 0.026 0.000 1.094 211 L CA 1.204 56.054 54.840 0.018 0.000 0.763 211 L CB -0.299 41.763 42.059 0.004 0.000 0.908 211 L HN -0.012 nan 8.230 nan 0.000 0.437 212 R N -1.366 119.146 120.500 0.019 0.000 2.127 212 R HA 0.079 4.420 4.340 0.000 0.000 0.217 212 R C 2.227 178.554 176.300 0.045 0.000 1.074 212 R CA 0.924 57.038 56.100 0.022 0.000 0.991 212 R CB -0.412 29.892 30.300 0.007 0.000 0.895 212 R HN 0.304 nan 8.270 nan 0.000 0.450 213 A N 1.690 124.536 122.820 0.045 0.000 1.902 213 A HA -0.155 4.166 4.320 0.000 0.000 0.217 213 A C 2.105 179.747 177.584 0.098 0.000 1.181 213 A CA 1.029 53.104 52.037 0.063 0.000 0.623 213 A CB -0.420 18.603 19.000 0.038 0.000 0.818 213 A HN 0.220 nan 8.150 nan 0.000 0.443 214 L N -0.167 121.101 121.223 0.075 0.000 2.017 214 L HA -0.060 4.280 4.340 0.000 0.000 0.208 214 L C 2.655 179.624 176.870 0.166 0.000 1.073 214 L CA 2.248 57.147 54.840 0.099 0.000 0.745 214 L CB -0.882 41.218 42.059 0.067 0.000 0.894 214 L HN 0.347 nan 8.230 nan 0.000 0.432 215 A N -0.222 122.676 122.820 0.129 0.000 1.851 215 A HA -0.297 4.024 4.320 0.000 0.000 0.216 215 A C 2.370 180.060 177.584 0.176 0.000 1.195 215 A CA 2.256 54.375 52.037 0.136 0.000 0.622 215 A CB -0.826 18.219 19.000 0.075 0.000 0.831 215 A HN 0.458 nan 8.150 nan 0.000 0.444 216 K N -0.356 120.134 120.400 0.150 0.000 2.063 216 K HA -0.229 4.092 4.320 0.000 0.000 0.208 216 K C 2.028 178.775 176.600 0.244 0.000 1.048 216 K CA 2.219 58.612 56.287 0.177 0.000 0.928 216 K CB -0.751 31.822 32.500 0.123 0.000 0.713 216 K HN 0.712 nan 8.250 nan 0.000 0.442 217 H N 0.367 119.520 119.070 0.138 0.000 2.352 217 H HA -0.101 4.455 4.556 0.001 0.000 0.299 217 H C 1.899 177.332 175.328 0.174 0.000 1.097 217 H CA 2.083 58.209 56.048 0.130 0.000 1.311 217 H CB -0.045 29.769 29.762 0.087 0.000 1.377 217 H HN 0.213 nan 8.280 nan 0.000 0.504 218 L N -0.325 121.066 121.223 0.281 0.000 2.046 218 L HA -0.215 4.125 4.340 0.000 0.000 0.208 218 L C 2.686 179.768 176.870 0.354 0.000 1.077 218 L CA 1.443 56.481 54.840 0.329 0.000 0.747 218 L CB -0.749 41.526 42.059 0.360 0.000 0.896 218 L HN 0.261 nan 8.230 nan 0.000 0.432 219 Y N 1.324 121.718 120.300 0.156 0.000 2.145 219 Y HA -0.296 4.254 4.550 0.000 0.000 0.286 219 Y C 2.273 178.263 175.900 0.150 0.000 1.145 219 Y CA 1.816 59.975 58.100 0.100 0.000 1.148 219 Y CB -0.293 38.185 38.460 0.031 0.000 0.981 219 Y HN 0.207 nan 8.280 nan 0.000 0.507 220 D N -0.816 119.622 120.400 0.064 0.000 2.182 220 D HA -0.188 4.452 4.640 0.000 0.000 0.201 220 D C 2.381 178.636 176.300 -0.075 0.000 0.986 220 D CA 1.617 55.590 54.000 -0.045 0.000 0.847 220 D CB -0.445 40.366 40.800 0.019 0.000 0.942 220 D HN 0.384 nan 8.370 nan 0.000 0.467 221 S N -1.085 114.601 115.700 -0.024 0.000 2.414 221 S HA -0.145 4.326 4.470 0.000 0.000 0.227 221 S C 1.974 176.661 174.600 0.145 0.000 1.022 221 S CA 0.191 58.411 58.200 0.034 0.000 0.958 221 S CB -0.282 62.939 63.200 0.035 0.000 0.797 221 S HN 0.309 nan 8.310 nan 0.000 0.493 222 Y N 2.292 122.616 120.300 0.040 0.000 2.114 222 Y HA -0.063 4.487 4.550 0.000 0.000 0.284 222 Y C 1.913 177.783 175.900 -0.050 0.000 1.143 222 Y CA 1.767 59.842 58.100 -0.042 0.000 1.135 222 Y CB -0.374 38.041 38.460 -0.074 0.000 0.980 222 Y HN 0.227 nan 8.280 nan 0.000 0.499 223 I N 1.341 121.939 120.570 0.047 0.000 2.264 223 I HA -0.297 3.873 4.170 0.000 0.000 0.248 223 I C 2.401 178.460 176.117 -0.096 0.000 1.111 223 I CA 1.810 63.074 61.300 -0.059 0.000 1.382 223 I CB -1.277 36.606 38.000 -0.194 0.000 1.060 223 I HN 0.352 nan 8.210 nan 0.000 0.418 224 K N 0.823 121.158 120.400 -0.109 0.000 2.228 224 K HA -0.057 4.263 4.320 0.000 0.000 0.202 224 K C 1.881 178.367 176.600 -0.190 0.000 1.051 224 K CA 1.173 57.390 56.287 -0.116 0.000 0.960 224 K CB 0.289 32.736 32.500 -0.088 0.000 0.743 224 K HN 0.188 nan 8.250 nan 0.000 0.458 225 S N 0.003 115.504 115.700 -0.331 0.000 2.456 225 S HA 0.144 4.614 4.470 0.000 0.000 0.224 225 S C -0.038 174.116 174.600 -0.743 0.000 1.035 225 S CA 0.045 57.894 58.200 -0.585 0.000 0.940 225 S CB 0.089 62.784 63.200 -0.842 0.000 0.799 225 S HN 0.146 nan 8.310 nan 0.000 0.508 226 F N 1.878 121.643 119.950 -0.308 0.000 2.332 226 F HA 0.422 4.949 4.527 0.000 0.000 0.368 226 F C -1.848 173.822 175.800 -0.217 0.000 1.110 226 F CA -2.581 55.223 58.000 -0.328 0.000 1.087 226 F CB 0.676 39.318 39.000 -0.597 0.000 1.235 226 F HN -0.068 nan 8.300 nan 0.000 0.470 227 P HA -0.189 nan 4.420 nan 0.000 0.214 227 P C 0.192 177.507 177.300 0.026 0.000 1.163 227 P CA 1.046 64.148 63.100 0.003 0.000 0.889 227 P CB 0.270 31.974 31.700 0.007 0.000 0.790 228 L N 0.697 121.941 121.223 0.035 0.000 2.282 228 L HA 0.249 4.589 4.340 0.000 0.000 0.287 228 L C 0.450 177.343 176.870 0.037 0.000 1.075 228 L CA -0.312 54.553 54.840 0.040 0.000 0.839 228 L CB -0.386 41.697 42.059 0.040 0.000 1.219 228 L HN -0.018 nan 8.230 nan 0.000 0.434 229 T N 0.422 115.019 114.554 0.072 0.000 2.788 229 T HA 0.198 4.548 4.350 0.000 0.000 0.280 229 T C 1.054 175.833 174.700 0.132 0.000 0.984 229 T CA -0.269 61.912 62.100 0.134 0.000 0.972 229 T CB 0.849 69.844 68.868 0.211 0.000 1.039 229 T HN 0.637 nan 8.240 nan 0.000 0.530 230 K N -0.005 120.500 120.400 0.175 0.000 2.103 230 K HA 0.008 4.328 4.320 0.000 0.000 0.204 230 K C 2.416 179.083 176.600 0.110 0.000 1.052 230 K CA 0.971 57.337 56.287 0.132 0.000 0.945 230 K CB -0.782 31.800 32.500 0.137 0.000 0.722 230 K HN 0.700 nan 8.250 nan 0.000 0.443 231 A N 1.844 124.738 122.820 0.122 0.000 1.865 231 A HA -0.206 4.114 4.320 0.000 0.000 0.217 231 A C 1.927 179.562 177.584 0.084 0.000 1.191 231 A CA 1.847 53.943 52.037 0.098 0.000 0.623 231 A CB -0.459 18.609 19.000 0.112 0.000 0.826 231 A HN 0.308 nan 8.150 nan 0.000 0.444 232 K N -0.378 120.076 120.400 0.090 0.000 2.044 232 K HA -0.136 4.184 4.320 0.000 0.000 0.210 232 K C 2.296 178.938 176.600 0.071 0.000 1.049 232 K CA 1.316 57.648 56.287 0.075 0.000 0.927 232 K CB -0.373 32.171 32.500 0.074 0.000 0.713 232 K HN 0.461 nan 8.250 nan 0.000 0.443 233 A N 1.489 124.356 122.820 0.079 0.000 1.933 233 A HA -0.142 4.178 4.320 0.000 0.000 0.218 233 A C 2.034 179.664 177.584 0.076 0.000 1.175 233 A CA 1.174 53.260 52.037 0.082 0.000 0.628 233 A CB -0.260 18.793 19.000 0.087 0.000 0.814 233 A HN 0.111 nan 8.150 nan 0.000 0.444 234 R N -0.263 120.279 120.500 0.069 0.000 2.092 234 R HA -0.043 4.297 4.340 0.000 0.000 0.231 234 R C 2.415 178.739 176.300 0.040 0.000 1.119 234 R CA 1.351 57.484 56.100 0.055 0.000 0.970 234 R CB -1.211 29.119 30.300 0.050 0.000 0.864 234 R HN 0.532 nan 8.270 nan 0.000 0.440 235 A N 1.307 124.152 122.820 0.041 0.000 1.883 235 A HA -0.142 4.178 4.320 0.000 0.000 0.217 235 A C 2.314 179.910 177.584 0.021 0.000 1.186 235 A CA 1.300 53.355 52.037 0.029 0.000 0.624 235 A CB -0.506 18.515 19.000 0.035 0.000 0.822 235 A HN 0.178 nan 8.150 nan 0.000 0.444 236 I N -0.480 120.109 120.570 0.031 0.000 2.072 236 I HA -0.260 3.910 4.170 0.000 0.000 0.235 236 I C 2.412 178.526 176.117 -0.006 0.000 1.058 236 I CA 1.332 62.645 61.300 0.022 0.000 1.320 236 I CB -0.604 37.427 38.000 0.052 0.000 1.047 236 I HN 0.272 nan 8.210 nan 0.000 0.397 237 L N 0.536 121.771 121.223 0.020 0.000 2.103 237 L HA -0.294 4.047 4.340 0.000 0.000 0.215 237 L C 2.717 179.561 176.870 -0.044 0.000 1.080 237 L CA 2.295 57.133 54.840 -0.004 0.000 0.764 237 L CB -1.098 41.002 42.059 0.070 0.000 0.890 237 L HN 0.549 nan 8.230 nan 0.000 0.435 238 T N -5.035 109.507 114.554 -0.020 0.000 3.009 238 T HA 0.262 4.612 4.350 0.000 0.000 0.258 238 T C 1.455 176.131 174.700 -0.040 0.000 1.063 238 T CA 0.761 62.844 62.100 -0.028 0.000 1.139 238 T CB 0.855 69.718 68.868 -0.009 0.000 0.890 238 T HN 0.485 nan 8.240 nan 0.000 0.471 239 G N 1.292 110.072 108.800 -0.034 0.000 2.705 239 G HA2 -0.152 3.808 3.960 0.000 0.000 0.193 239 G HA3 -0.152 3.808 3.960 0.000 0.000 0.193 239 G C 0.665 175.555 174.900 -0.017 0.000 1.015 239 G CA -0.130 44.949 45.100 -0.036 0.000 0.743 239 G HN 0.334 nan 8.290 nan 0.000 0.476 240 K N 2.132 122.527 120.400 -0.008 0.000 2.795 240 K HA 0.103 4.424 4.320 0.000 0.000 0.223 240 K C 0.985 177.590 176.600 0.008 0.000 0.965 240 K CA 0.953 57.240 56.287 0.001 0.000 1.092 240 K CB -0.748 31.755 32.500 0.004 0.000 0.900 240 K HN 0.615 nan 8.250 nan 0.000 0.483 241 T N 0.120 114.679 114.554 0.008 0.000 2.918 241 T HA 0.161 4.511 4.350 0.000 0.000 0.283 241 T C 0.055 174.764 174.700 0.014 0.000 1.001 241 T CA -0.591 61.519 62.100 0.016 0.000 1.041 241 T CB 0.731 69.611 68.868 0.020 0.000 1.028 241 T HN 0.273 nan 8.240 nan 0.000 0.511 242 T N 2.710 117.275 114.554 0.020 0.000 2.946 242 T HA 0.036 4.386 4.350 0.000 0.000 0.312 242 T C 0.439 175.148 174.700 0.016 0.000 1.066 242 T CA -0.428 61.682 62.100 0.018 0.000 1.138 242 T CB 0.033 68.914 68.868 0.021 0.000 1.014 242 T HN 0.681 nan 8.240 nan 0.000 0.544 243 D N 2.609 123.016 120.400 0.011 0.000 2.685 243 D HA -0.029 4.611 4.640 0.000 0.000 0.230 243 D C 0.484 176.794 176.300 0.017 0.000 1.098 243 D CA 0.016 54.021 54.000 0.009 0.000 1.246 243 D CB -0.507 40.296 40.800 0.005 0.000 1.136 243 D HN 0.753 nan 8.370 nan 0.000 0.472 244 K N 0.014 120.428 120.400 0.023 0.000 2.954 244 K HA 0.324 4.644 4.320 0.000 0.000 0.171 244 K C -0.197 176.429 176.600 0.044 0.000 1.079 244 K CA -0.774 55.535 56.287 0.037 0.000 0.908 244 K CB 0.378 32.902 32.500 0.041 0.000 1.142 244 K HN -0.194 nan 8.250 nan 0.000 0.613 245 S N 2.696 118.415 115.700 0.032 0.000 2.550 245 S HA 0.048 4.518 4.470 0.000 0.000 0.285 245 S C -1.989 172.653 174.600 0.069 0.000 1.326 245 S CA -0.391 57.825 58.200 0.025 0.000 1.037 245 S CB -0.145 63.055 63.200 -0.001 0.000 0.838 245 S HN 0.451 nan 8.310 nan 0.000 0.519 246 P HA 0.316 nan 4.420 nan 0.000 0.281 246 P C -0.660 176.755 177.300 0.193 0.000 1.249 246 P CA -0.685 62.511 63.100 0.160 0.000 0.810 246 P CB 0.369 32.169 31.700 0.167 0.000 1.008 247 F N 2.624 122.685 119.950 0.184 0.000 2.504 247 F HA 0.192 4.719 4.527 0.000 0.000 0.369 247 F C -0.342 175.600 175.800 0.237 0.000 1.082 247 F CA 0.010 58.135 58.000 0.207 0.000 1.216 247 F CB 0.340 39.506 39.000 0.276 0.000 1.108 247 F HN -0.044 nan 8.300 nan 0.000 0.554 248 V N 8.371 128.030 119.914 -0.425 0.000 2.432 248 V HA 0.228 4.348 4.120 0.000 0.000 0.275 248 V C 0.316 176.307 176.094 -0.171 0.000 1.043 248 V CA -0.605 61.654 62.300 -0.068 0.000 0.925 248 V CB 1.109 32.975 31.823 0.071 0.000 0.985 248 V HN 0.539 nan 8.190 nan 0.000 0.466 249 I N 6.588 127.177 120.570 0.032 0.000 2.330 249 I HA 0.273 4.443 4.170 0.000 0.000 0.286 249 I C 0.229 176.210 176.117 -0.226 0.000 1.025 249 I CA -0.304 60.910 61.300 -0.142 0.000 1.197 249 I CB 0.569 38.542 38.000 -0.046 0.000 1.358 249 I HN 0.841 nan 8.210 nan 0.000 0.467 250 Y N 3.030 123.159 120.300 -0.285 0.000 2.453 250 Y HA 0.403 4.953 4.550 0.000 0.000 0.247 250 Y C -0.143 175.554 175.900 -0.338 0.000 1.124 250 Y CA -0.797 57.179 58.100 -0.205 0.000 1.243 250 Y CB 0.178 38.597 38.460 -0.068 0.000 1.213 250 Y HN 0.526 nan 8.280 nan 0.000 0.523 251 D N -1.994 117.804 120.400 -1.003 0.000 2.738 251 D HA 0.107 4.747 4.640 0.000 0.000 0.308 251 D C 0.412 176.292 176.300 -0.700 0.000 1.311 251 D CA -0.660 52.935 54.000 -0.675 0.000 0.799 251 D CB 0.422 41.134 40.800 -0.146 0.000 1.332 251 D HN -0.083 nan 8.370 nan 0.000 0.441 252 M N 0.704 120.217 119.600 -0.144 0.000 2.080 252 M HA 0.009 4.489 4.480 0.000 0.000 0.260 252 M C 1.437 177.690 176.300 -0.078 0.000 1.068 252 M CA 1.988 57.284 55.300 -0.006 0.000 1.109 252 M CB -1.180 31.489 32.600 0.115 0.000 1.342 252 M HN 0.547 nan 8.290 nan 0.000 0.405 253 N N -1.025 117.620 118.700 -0.092 0.000 2.166 253 N HA -0.149 4.592 4.740 0.000 0.000 0.186 253 N C 1.496 176.957 175.510 -0.083 0.000 1.019 253 N CA 1.493 54.506 53.050 -0.061 0.000 0.856 253 N CB -0.134 38.338 38.487 -0.025 0.000 0.993 253 N HN 0.447 nan 8.380 nan 0.000 0.426 254 S N 0.835 116.388 115.700 -0.245 0.000 2.428 254 S HA -0.049 4.421 4.470 0.000 0.000 0.230 254 S C 1.894 176.557 174.600 0.105 0.000 1.014 254 S CA 0.326 58.450 58.200 -0.127 0.000 0.957 254 S CB -0.327 62.440 63.200 -0.721 0.000 0.784 254 S HN 0.183 nan 8.310 nan 0.000 0.499 255 L N 1.243 122.418 121.223 -0.079 0.000 2.083 255 L HA 0.122 4.463 4.340 0.000 0.000 0.209 255 L C 2.331 179.251 176.870 0.083 0.000 1.083 255 L CA 1.663 56.537 54.840 0.057 0.000 0.752 255 L CB -0.738 41.340 42.059 0.031 0.000 0.899 255 L HN 0.275 nan 8.230 nan 0.000 0.433 256 M N -1.489 118.120 119.600 0.016 0.000 2.077 256 M HA -0.221 4.259 4.480 0.000 0.000 0.261 256 M C 2.345 178.582 176.300 -0.103 0.000 1.070 256 M CA 2.372 57.658 55.300 -0.023 0.000 1.125 256 M CB -0.499 32.093 32.600 -0.014 0.000 1.339 256 M HN 0.367 nan 8.290 nan 0.000 0.409 257 M N 0.363 119.911 119.600 -0.087 0.000 2.144 257 M HA -0.165 4.315 4.480 0.000 0.000 0.260 257 M C 1.932 177.923 176.300 -0.514 0.000 1.067 257 M CA 2.160 57.356 55.300 -0.174 0.000 1.095 257 M CB -0.494 32.114 32.600 0.014 0.000 1.365 257 M HN 0.362 nan 8.290 nan 0.000 0.406 258 G N -0.152 108.225 108.800 -0.706 0.000 2.402 258 G HA2 -0.203 3.758 3.960 0.000 0.000 0.216 258 G HA3 -0.203 3.758 3.960 0.000 0.000 0.216 258 G C 1.200 175.386 174.900 -1.190 0.000 1.162 258 G CA 0.947 45.335 45.100 -1.186 0.000 0.777 258 G HN 0.621 nan 8.290 nan 0.000 0.539 259 E N 0.710 120.567 120.200 -0.572 0.000 2.070 259 E HA -0.151 4.199 4.350 0.000 0.000 0.197 259 E C 2.087 178.416 176.600 -0.452 0.000 1.004 259 E CA 1.587 57.726 56.400 -0.435 0.000 0.805 259 E CB -0.131 29.487 29.700 -0.137 0.000 0.744 259 E HN 0.497 nan 8.360 nan 0.000 0.451 260 D N -0.176 120.006 120.400 -0.364 0.000 2.213 260 D HA -0.046 4.594 4.640 0.000 0.000 0.205 260 D C 1.744 177.860 176.300 -0.307 0.000 0.961 260 D CA 0.547 54.379 54.000 -0.280 0.000 0.853 260 D CB 0.211 40.900 40.800 -0.185 0.000 0.967 260 D HN -0.060 nan 8.370 nan 0.000 0.496 261 K N 0.382 120.539 120.400 -0.405 0.000 2.067 261 K HA 0.142 4.463 4.320 0.000 0.000 0.203 261 K C 1.677 178.058 176.600 -0.366 0.000 1.048 261 K CA 0.719 56.800 56.287 -0.343 0.000 0.954 261 K CB 0.225 32.513 32.500 -0.353 0.000 0.737 261 K HN 0.255 nan 8.250 nan 0.000 0.444 262 I N 0.910 121.130 120.570 -0.585 0.000 4.018 262 I HA 0.024 4.194 4.170 0.000 0.000 0.337 262 I C -0.388 175.425 176.117 -0.506 0.000 1.327 262 I CA -0.124 60.888 61.300 -0.479 0.000 1.100 262 I CB 0.026 37.794 38.000 -0.386 0.000 1.025 262 I HN 0.039 nan 8.210 nan 0.000 0.396 263 K N 1.906 121.961 120.400 -0.576 0.000 3.356 263 K HA -0.197 4.123 4.320 0.000 0.000 0.270 263 K C -0.417 176.009 176.600 -0.289 0.000 0.901 263 K CA 0.299 56.344 56.287 -0.404 0.000 0.688 263 K CB -1.797 30.553 32.500 -0.250 0.000 1.460 263 K HN 0.269 nan 8.250 nan 0.000 0.458 264 F N 1.381 121.250 119.950 -0.135 0.000 2.350 264 F HA -0.247 4.280 4.527 0.000 0.000 0.420 264 F C 1.890 177.589 175.800 -0.167 0.000 0.939 264 F CA -0.169 57.770 58.000 -0.103 0.000 1.066 264 F CB 0.171 39.136 39.000 -0.059 0.000 0.876 264 F HN 0.142 nan 8.300 nan 0.000 0.515 265 K N 2.011 122.432 120.400 0.035 0.000 2.054 265 K HA -0.260 4.061 4.320 0.000 0.000 0.227 265 K C 0.551 176.889 176.600 -0.438 0.000 1.019 265 K CA 1.898 58.103 56.287 -0.136 0.000 0.978 265 K CB -0.394 32.128 32.500 0.038 0.000 0.782 265 K HN 0.634 nan 8.250 nan 0.000 0.454 266 H N -1.052 118.044 119.070 0.044 0.000 2.488 266 H HA 0.187 4.743 4.556 0.000 0.000 0.237 266 H C -0.242 175.114 175.328 0.047 0.000 1.395 266 H CA -0.288 55.749 56.048 -0.019 0.000 1.491 266 H CB 0.273 29.927 29.762 -0.179 0.000 1.567 266 H HN 0.012 nan 8.280 nan 0.000 0.508 267 I N 2.385 123.041 120.570 0.143 0.000 3.595 267 I HA -0.052 4.118 4.170 0.000 0.000 0.336 267 I C 1.432 177.614 176.117 0.108 0.000 1.402 267 I CA 0.008 61.407 61.300 0.164 0.000 1.223 267 I CB -0.812 37.317 38.000 0.215 0.000 1.455 267 I HN 0.298 nan 8.210 nan 0.000 0.456 268 T N 3.826 118.461 114.554 0.135 0.000 2.474 268 T HA -0.030 4.320 4.350 0.000 0.000 0.231 268 T C -1.555 173.174 174.700 0.050 0.000 1.125 268 T CA -0.489 61.713 62.100 0.171 0.000 1.828 268 T CB -0.250 68.640 68.868 0.036 0.000 1.108 268 T HN 0.147 nan 8.240 nan 0.000 0.479 269 P HA 0.050 nan 4.420 nan 0.000 0.301 269 P C 0.352 177.655 177.300 0.005 0.000 1.445 269 P CA 0.104 63.210 63.100 0.010 0.000 0.741 269 P CB -0.407 31.286 31.700 -0.012 0.000 1.426 270 L N -1.088 120.130 121.223 -0.008 0.000 2.527 270 L HA -0.178 4.162 4.340 0.000 0.000 0.308 270 L C 2.132 179.013 176.870 0.017 0.000 1.294 270 L CA 0.818 55.650 54.840 -0.013 0.000 0.838 270 L CB -0.095 41.948 42.059 -0.027 0.000 1.077 270 L HN 0.098 nan 8.230 nan 0.000 0.552 271 Q N 0.262 120.080 119.800 0.031 0.000 2.134 271 Q HA -0.037 4.304 4.340 0.000 0.000 0.195 271 Q C 0.644 176.670 176.000 0.043 0.000 0.958 271 Q CA 0.772 56.596 55.803 0.035 0.000 0.840 271 Q CB 0.230 28.991 28.738 0.038 0.000 0.918 271 Q HN 0.540 nan 8.270 nan 0.000 0.467 272 E N 1.141 121.378 120.200 0.062 0.000 2.301 272 E HA -0.055 4.296 4.350 0.000 0.000 0.195 272 E C 0.710 177.345 176.600 0.059 0.000 1.171 272 E CA 0.302 56.735 56.400 0.056 0.000 1.142 272 E CB 0.296 30.031 29.700 0.059 0.000 1.218 272 E HN 0.430 nan 8.360 nan 0.000 0.448 273 Q N -2.466 117.367 119.800 0.055 0.000 1.812 273 Q HA 0.140 4.480 4.340 0.000 0.000 0.196 273 Q C 1.162 177.189 176.000 0.046 0.000 0.679 273 Q CA -0.026 55.811 55.803 0.057 0.000 0.793 273 Q CB -0.306 28.483 28.738 0.085 0.000 1.215 273 Q HN -0.056 nan 8.270 nan 0.000 0.412 274 S N 2.984 118.709 115.700 0.041 0.000 2.465 274 S HA -0.028 4.442 4.470 0.000 0.000 0.215 274 S C 0.228 174.842 174.600 0.023 0.000 1.438 274 S CA 0.891 59.112 58.200 0.034 0.000 1.223 274 S CB -0.319 62.900 63.200 0.031 0.000 0.636 274 S HN 0.501 nan 8.310 nan 0.000 0.421 275 K N 0.496 120.908 120.400 0.021 0.000 3.177 275 K HA -0.222 4.098 4.320 0.000 0.000 0.266 275 K C -0.690 175.917 176.600 0.013 0.000 0.937 275 K CA 0.973 57.271 56.287 0.017 0.000 0.702 275 K CB -1.506 31.003 32.500 0.016 0.000 1.365 275 K HN 0.381 nan 8.250 nan 0.000 0.466 276 E N 0.528 120.733 120.200 0.009 0.000 2.667 276 E HA 0.070 4.421 4.350 0.000 0.000 0.386 276 E C 0.643 177.227 176.600 -0.026 0.000 1.000 276 E CA -0.030 56.365 56.400 -0.009 0.000 0.722 276 E CB 0.934 30.621 29.700 -0.023 0.000 1.529 276 E HN 0.024 nan 8.360 nan 0.000 0.390 277 V N 2.759 122.674 119.914 0.000 0.000 2.218 277 V HA -0.398 3.722 4.120 0.000 0.000 0.251 277 V C 2.370 178.428 176.094 -0.060 0.000 1.057 277 V CA 3.051 65.361 62.300 0.016 0.000 1.022 277 V CB -0.745 31.122 31.823 0.075 0.000 0.645 277 V HN 0.720 nan 8.190 nan 0.000 0.451 278 A N -0.708 122.032 122.820 -0.134 0.000 1.948 278 A HA -0.237 4.083 4.320 0.000 0.000 0.220 278 A C 2.142 179.349 177.584 -0.629 0.000 1.177 278 A CA 2.415 54.271 52.037 -0.301 0.000 0.636 278 A CB -0.649 18.196 19.000 -0.258 0.000 0.815 278 A HN 0.587 nan 8.150 nan 0.000 0.449 279 I N -1.446 118.782 120.570 -0.571 0.000 2.286 279 I HA -0.199 3.971 4.170 0.000 0.000 0.245 279 I C 2.734 178.732 176.117 -0.199 0.000 1.104 279 I CA 1.051 62.030 61.300 -0.535 0.000 1.397 279 I CB -0.317 37.511 38.000 -0.285 0.000 1.072 279 I HN 0.280 nan 8.210 nan 0.000 0.417 280 R N 0.563 121.008 120.500 -0.092 0.000 2.115 280 R HA -0.062 4.278 4.340 0.000 0.000 0.230 280 R C 2.264 178.586 176.300 0.037 0.000 1.111 280 R CA 1.162 57.273 56.100 0.019 0.000 0.976 280 R CB -0.168 30.163 30.300 0.052 0.000 0.870 280 R HN 0.384 nan 8.270 nan 0.000 0.445 281 I N -0.118 120.456 120.570 0.007 0.000 2.252 281 I HA -0.266 3.905 4.170 0.000 0.000 0.245 281 I C 2.179 178.325 176.117 0.048 0.000 1.102 281 I CA 1.089 62.435 61.300 0.077 0.000 1.385 281 I CB -0.283 37.791 38.000 0.123 0.000 1.064 281 I HN 0.071 nan 8.210 nan 0.000 0.414 282 F N 2.025 121.814 119.950 -0.270 0.000 2.075 282 F HA -0.279 4.248 4.527 0.001 0.000 0.297 282 F C 2.630 178.248 175.800 -0.304 0.000 1.113 282 F CA 1.822 59.547 58.000 -0.459 0.000 1.218 282 F CB -0.427 38.241 39.000 -0.553 0.000 0.984 282 F HN 0.027 nan 8.300 nan 0.000 0.472 283 Q N -0.040 119.630 119.800 -0.216 0.000 2.135 283 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 283 Q C 2.529 178.180 176.000 -0.582 0.000 0.981 283 Q CA 1.406 56.939 55.803 -0.450 0.000 0.856 283 Q CB -0.870 27.782 28.738 -0.142 0.000 0.902 283 Q HN 0.623 nan 8.270 nan 0.000 0.425 284 G N 0.850 109.599 108.800 -0.085 0.000 2.440 284 G HA2 -0.331 3.629 3.960 0.000 0.000 0.218 284 G HA3 -0.331 3.629 3.960 0.000 0.000 0.218 284 G C 1.580 176.465 174.900 -0.025 0.000 1.154 284 G CA 1.224 46.410 45.100 0.144 0.000 0.767 284 G HN 0.496 nan 8.290 nan 0.000 0.552 285 S N 0.104 115.730 115.700 -0.124 0.000 2.399 285 S HA -0.151 4.319 4.470 0.000 0.000 0.231 285 S C 2.181 176.648 174.600 -0.221 0.000 1.022 285 S CA 1.648 59.789 58.200 -0.099 0.000 0.983 285 S CB -0.356 62.862 63.200 0.030 0.000 0.803 285 S HN 0.568 nan 8.310 nan 0.000 0.480 286 Q N 0.064 119.590 119.800 -0.457 0.000 2.083 286 Q HA 0.059 4.399 4.340 0.000 0.000 0.198 286 Q C 1.866 177.705 176.000 -0.269 0.000 0.969 286 Q CA 1.543 57.075 55.803 -0.450 0.000 0.838 286 Q CB -0.355 27.982 28.738 -0.669 0.000 0.900 286 Q HN 0.711 nan 8.270 nan 0.000 0.436 287 F N 0.356 120.209 119.950 -0.162 0.000 2.134 287 F HA -0.184 4.343 4.527 0.000 0.000 0.299 287 F C 2.563 178.359 175.800 -0.007 0.000 1.097 287 F CA 0.722 58.592 58.000 -0.217 0.000 1.264 287 F CB -0.004 38.758 39.000 -0.396 0.000 1.001 287 F HN 0.007 nan 8.300 nan 0.000 0.479 288 R N 0.717 121.299 120.500 0.137 0.000 2.148 288 R HA -0.051 4.289 4.340 0.000 0.000 0.223 288 R C 1.918 178.233 176.300 0.025 0.000 1.088 288 R CA 1.481 57.632 56.100 0.085 0.000 0.985 288 R CB -0.921 29.407 30.300 0.048 0.000 0.880 288 R HN 0.026 nan 8.270 nan 0.000 0.451 289 S N -0.508 115.175 115.700 -0.029 0.000 2.355 289 S HA -0.075 4.395 4.470 0.000 0.000 0.222 289 S C 1.841 176.405 174.600 -0.061 0.000 1.031 289 S CA 1.315 59.447 58.200 -0.113 0.000 0.993 289 S CB -0.294 62.788 63.200 -0.197 0.000 0.859 289 S HN 0.154 nan 8.310 nan 0.000 0.453 290 V N 1.674 121.617 119.914 0.048 0.000 2.407 290 V HA -0.189 3.931 4.120 0.000 0.000 0.248 290 V C 2.447 178.567 176.094 0.044 0.000 1.055 290 V CA 1.919 64.251 62.300 0.055 0.000 1.049 290 V CB -0.501 31.417 31.823 0.157 0.000 0.662 290 V HN 0.531 nan 8.190 nan 0.000 0.455 291 E N -0.069 120.190 120.200 0.099 0.000 2.072 291 E HA -0.188 4.162 4.350 0.000 0.000 0.191 291 E C 2.224 178.835 176.600 0.018 0.000 0.985 291 E CA 1.200 57.640 56.400 0.067 0.000 0.801 291 E CB -0.210 29.546 29.700 0.092 0.000 0.750 291 E HN 0.584 nan 8.360 nan 0.000 0.452 292 A N 0.445 123.265 122.820 0.001 0.000 1.972 292 A HA -0.115 4.205 4.320 0.000 0.000 0.219 292 A C 2.352 179.929 177.584 -0.012 0.000 1.169 292 A CA 1.186 53.219 52.037 -0.007 0.000 0.635 292 A CB -0.534 18.433 19.000 -0.055 0.000 0.810 292 A HN 0.224 nan 8.150 nan 0.000 0.446 293 V N 0.038 119.926 119.914 -0.044 0.000 2.392 293 V HA -0.265 3.856 4.120 0.000 0.000 0.249 293 V C 2.690 178.767 176.094 -0.027 0.000 1.059 293 V CA 2.053 64.327 62.300 -0.044 0.000 1.051 293 V CB -0.657 31.130 31.823 -0.061 0.000 0.658 293 V HN 0.536 nan 8.190 nan 0.000 0.455 294 Q N -0.266 119.515 119.800 -0.032 0.000 2.172 294 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 294 Q C 2.204 178.166 176.000 -0.064 0.000 0.964 294 Q CA 1.307 57.086 55.803 -0.040 0.000 0.855 294 Q CB -0.223 28.492 28.738 -0.039 0.000 0.918 294 Q HN 0.730 nan 8.270 nan 0.000 0.444 295 E N 0.234 120.391 120.200 -0.072 0.000 2.072 295 E HA -0.099 4.252 4.350 0.000 0.000 0.191 295 E C 2.067 178.545 176.600 -0.204 0.000 0.985 295 E CA 0.734 57.026 56.400 -0.181 0.000 0.801 295 E CB -0.081 29.535 29.700 -0.140 0.000 0.750 295 E HN 0.295 nan 8.360 nan 0.000 0.452 296 I N 0.932 121.509 120.570 0.011 0.000 2.226 296 I HA -0.245 3.926 4.170 0.000 0.000 0.245 296 I C 2.372 178.511 176.117 0.037 0.000 1.100 296 I CA 1.089 62.466 61.300 0.129 0.000 1.374 296 I CB -0.385 37.689 38.000 0.123 0.000 1.057 296 I HN 0.083 nan 8.210 nan 0.000 0.413 297 T N -0.035 114.509 114.554 -0.016 0.000 2.746 297 T HA -0.246 4.104 4.350 0.000 0.000 0.267 297 T C 1.816 176.479 174.700 -0.061 0.000 1.039 297 T CA 1.695 63.774 62.100 -0.034 0.000 1.142 297 T CB -0.250 68.612 68.868 -0.010 0.000 0.866 297 T HN 0.452 nan 8.240 nan 0.000 0.444 298 E N -0.208 119.947 120.200 -0.074 0.000 2.051 298 E HA -0.198 4.152 4.350 0.000 0.000 0.192 298 E C 2.068 178.612 176.600 -0.093 0.000 0.991 298 E CA 1.067 57.415 56.400 -0.087 0.000 0.799 298 E CB -0.273 29.352 29.700 -0.124 0.000 0.748 298 E HN 0.589 nan 8.360 nan 0.000 0.449 299 Y N 0.973 121.124 120.300 -0.248 0.000 2.165 299 Y HA -0.232 4.318 4.550 0.001 0.000 0.286 299 Y C 2.062 177.867 175.900 -0.158 0.000 1.155 299 Y CA 1.746 59.721 58.100 -0.209 0.000 1.164 299 Y CB -0.780 37.558 38.460 -0.204 0.000 0.978 299 Y HN 0.151 nan 8.280 nan 0.000 0.513 300 A N 0.580 123.183 122.820 -0.362 0.000 1.917 300 A HA -0.254 4.067 4.320 0.000 0.000 0.219 300 A C 2.191 179.382 177.584 -0.655 0.000 1.182 300 A CA 2.142 53.748 52.037 -0.719 0.000 0.633 300 A CB -0.664 17.803 19.000 -0.888 0.000 0.819 300 A HN 0.560 nan 8.150 nan 0.000 0.448 301 K N 0.415 120.650 120.400 -0.275 0.000 2.442 301 K HA -0.086 4.234 4.320 0.000 0.000 0.198 301 K C 1.927 178.525 176.600 -0.002 0.000 1.044 301 K CA 1.277 57.576 56.287 0.021 0.000 0.948 301 K CB -0.146 32.389 32.500 0.059 0.000 0.762 301 K HN 0.687 nan 8.250 nan 0.000 0.472 302 S N 0.295 115.919 115.700 -0.126 0.000 2.524 302 S HA 0.100 4.570 4.470 0.000 0.000 0.216 302 S C 0.760 175.374 174.600 0.024 0.000 0.987 302 S CA -0.352 57.830 58.200 -0.029 0.000 0.909 302 S CB -0.180 62.964 63.200 -0.093 0.000 0.781 302 S HN 0.085 nan 8.310 nan 0.000 0.521 303 I N 3.463 123.948 120.570 -0.143 0.000 2.505 303 I HA 0.232 4.402 4.170 0.000 0.000 0.287 303 I C -2.445 173.699 176.117 0.046 0.000 1.104 303 I CA -2.256 59.000 61.300 -0.073 0.000 1.387 303 I CB 0.361 38.262 38.000 -0.165 0.000 1.404 303 I HN -0.022 nan 8.210 nan 0.000 0.528 304 P HA -0.054 nan 4.420 nan 0.000 0.258 304 P C 0.891 178.219 177.300 0.047 0.000 1.172 304 P CA 0.996 64.095 63.100 -0.002 0.000 0.762 304 P CB 0.474 32.136 31.700 -0.064 0.000 0.764 305 G N 2.783 111.613 108.800 0.050 0.000 2.258 305 G HA2 -0.382 3.578 3.960 0.000 0.000 0.233 305 G HA3 -0.382 3.578 3.960 0.000 0.000 0.233 305 G C 0.881 175.821 174.900 0.066 0.000 1.006 305 G CA 0.197 45.325 45.100 0.047 0.000 0.620 305 G HN 0.485 nan 8.290 nan 0.000 0.511 306 F N 2.433 122.370 119.950 -0.021 0.000 2.046 306 F HA -0.081 4.446 4.527 0.000 0.000 0.297 306 F C 2.869 178.660 175.800 -0.015 0.000 1.123 306 F CA 3.595 61.583 58.000 -0.019 0.000 1.199 306 F CB -0.541 38.440 39.000 -0.032 0.000 0.972 306 F HN 0.516 nan 8.300 nan 0.000 0.474 307 V N -1.355 118.587 119.914 0.047 0.000 2.720 307 V HA -0.253 3.867 4.120 0.000 0.000 0.256 307 V C 1.351 177.379 176.094 -0.111 0.000 1.082 307 V CA 2.314 64.583 62.300 -0.052 0.000 1.101 307 V CB -1.538 30.321 31.823 0.061 0.000 0.693 307 V HN 0.464 nan 8.190 nan 0.000 0.479 308 N N 0.193 118.841 118.700 -0.086 0.000 2.461 308 N HA 0.302 5.043 4.740 0.000 0.000 0.188 308 N C 0.363 175.809 175.510 -0.107 0.000 1.134 308 N CA -0.125 52.881 53.050 -0.074 0.000 0.878 308 N CB -0.029 38.435 38.487 -0.038 0.000 0.972 308 N HN 0.471 nan 8.380 nan 0.000 0.456 309 L N 0.177 121.289 121.223 -0.186 0.000 2.468 309 L HA 0.105 4.445 4.340 0.000 0.000 0.254 309 L C 0.809 177.578 176.870 -0.168 0.000 1.171 309 L CA -0.644 54.084 54.840 -0.186 0.000 0.809 309 L CB 0.373 42.263 42.059 -0.282 0.000 1.155 309 L HN 0.190 nan 8.230 nan 0.000 0.473 310 D N 0.871 121.196 120.400 -0.124 0.000 2.493 310 D HA -0.064 4.576 4.640 0.000 0.000 0.240 310 D C 1.023 177.253 176.300 -0.117 0.000 1.142 310 D CA -0.337 53.606 54.000 -0.094 0.000 0.872 310 D CB 1.095 41.855 40.800 -0.066 0.000 1.173 310 D HN 0.294 nan 8.370 nan 0.000 0.467 311 L N 4.411 125.578 121.223 -0.093 0.000 2.081 311 L HA -0.221 4.119 4.340 0.000 0.000 0.212 311 L C 1.905 178.737 176.870 -0.063 0.000 1.080 311 L CA 1.600 56.388 54.840 -0.087 0.000 0.754 311 L CB -1.507 40.520 42.059 -0.053 0.000 0.893 311 L HN 0.543 nan 8.230 nan 0.000 0.433 312 N N -0.308 118.366 118.700 -0.043 0.000 2.188 312 N HA -0.161 4.579 4.740 0.000 0.000 0.184 312 N C 1.381 176.884 175.510 -0.012 0.000 1.018 312 N CA 1.044 54.083 53.050 -0.017 0.000 0.858 312 N CB 0.007 38.488 38.487 -0.010 0.000 0.989 312 N HN 0.314 nan 8.380 nan 0.000 0.426 313 D N 0.688 121.064 120.400 -0.040 0.000 2.144 313 D HA -0.111 4.529 4.640 0.000 0.000 0.200 313 D C 1.844 178.120 176.300 -0.039 0.000 0.978 313 D CA 0.850 54.831 54.000 -0.033 0.000 0.833 313 D CB -0.190 40.575 40.800 -0.058 0.000 0.961 313 D HN 0.317 nan 8.370 nan 0.000 0.470 314 Q N 0.178 119.896 119.800 -0.138 0.000 2.061 314 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 314 Q C 2.341 178.391 176.000 0.083 0.000 0.984 314 Q CA 1.119 56.806 55.803 -0.193 0.000 0.846 314 Q CB -0.047 28.481 28.738 -0.349 0.000 0.902 314 Q HN 0.159 nan 8.270 nan 0.000 0.421 315 V N 0.391 120.336 119.914 0.051 0.000 2.295 315 V HA -0.281 3.839 4.120 0.000 0.000 0.246 315 V C 2.230 178.391 176.094 0.112 0.000 1.049 315 V CA 2.218 64.566 62.300 0.080 0.000 1.024 315 V CB -0.925 30.924 31.823 0.043 0.000 0.648 315 V HN 0.448 nan 8.190 nan 0.000 0.447 316 T N 0.500 115.127 114.554 0.122 0.000 2.684 316 T HA -0.159 4.191 4.350 0.000 0.000 0.267 316 T C 1.894 176.760 174.700 0.277 0.000 1.036 316 T CA 1.659 63.887 62.100 0.212 0.000 1.148 316 T CB -0.344 68.618 68.868 0.158 0.000 0.863 316 T HN 0.299 nan 8.240 nan 0.000 0.436 317 L N 0.218 121.566 121.223 0.208 0.000 2.042 317 L HA -0.079 4.261 4.340 0.000 0.000 0.210 317 L C 2.477 179.478 176.870 0.219 0.000 1.076 317 L CA 1.190 56.166 54.840 0.226 0.000 0.749 317 L CB -0.566 41.659 42.059 0.277 0.000 0.893 317 L HN 0.262 nan 8.230 nan 0.000 0.432 318 L N -0.396 120.952 121.223 0.208 0.000 2.044 318 L HA -0.193 4.147 4.340 0.000 0.000 0.205 318 L C 2.669 179.591 176.870 0.086 0.000 1.075 318 L CA 1.114 56.036 54.840 0.136 0.000 0.747 318 L CB -0.438 41.701 42.059 0.134 0.000 0.903 318 L HN 0.200 nan 8.230 nan 0.000 0.435 319 K N -0.166 120.269 120.400 0.059 0.000 2.113 319 K HA -0.232 4.088 4.320 0.000 0.000 0.208 319 K C 1.759 178.239 176.600 -0.200 0.000 1.047 319 K CA 1.887 58.123 56.287 -0.087 0.000 0.928 319 K CB -0.134 32.265 32.500 -0.169 0.000 0.716 319 K HN 0.236 nan 8.250 nan 0.000 0.446 320 Y N -1.568 118.749 120.300 0.029 0.000 2.462 320 Y HA 0.214 4.764 4.550 0.000 0.000 0.261 320 Y C 1.988 177.896 175.900 0.014 0.000 1.146 320 Y CA 0.393 58.495 58.100 0.003 0.000 1.283 320 Y CB 0.870 39.328 38.460 -0.002 0.000 1.090 320 Y HN 0.181 nan 8.280 nan 0.000 0.526 321 G N -0.686 108.202 108.800 0.147 0.000 2.762 321 G HA2 -0.043 3.917 3.960 0.000 0.000 0.209 321 G HA3 -0.043 3.917 3.960 0.000 0.000 0.209 321 G C 1.600 176.529 174.900 0.049 0.000 1.134 321 G CA 0.709 45.862 45.100 0.088 0.000 0.781 321 G HN 0.262 nan 8.290 nan 0.000 0.528 322 V N -0.868 119.083 119.914 0.062 0.000 2.392 322 V HA -0.219 3.901 4.120 0.000 0.000 0.249 322 V C 2.322 178.368 176.094 -0.080 0.000 1.059 322 V CA 2.311 64.610 62.300 -0.000 0.000 1.051 322 V CB -1.159 30.656 31.823 -0.014 0.000 0.658 322 V HN 0.307 nan 8.190 nan 0.000 0.455 323 H N 0.971 119.941 119.070 -0.166 0.000 2.353 323 H HA -0.018 4.538 4.556 0.000 0.000 0.300 323 H C 2.398 177.560 175.328 -0.278 0.000 1.090 323 H CA 2.118 58.004 56.048 -0.271 0.000 1.327 323 H CB -0.308 29.405 29.762 -0.082 0.000 1.383 323 H HN 0.560 nan 8.280 nan 0.000 0.508 324 E N -0.037 120.175 120.200 0.019 0.000 2.110 324 E HA -0.132 4.218 4.350 0.000 0.000 0.193 324 E C 2.047 178.576 176.600 -0.118 0.000 0.988 324 E CA 1.134 57.518 56.400 -0.028 0.000 0.804 324 E CB -0.053 29.631 29.700 -0.027 0.000 0.745 324 E HN 0.442 nan 8.360 nan 0.000 0.458 325 I N 0.697 121.186 120.570 -0.135 0.000 2.286 325 I HA -0.232 3.939 4.170 0.000 0.000 0.245 325 I C 2.297 178.285 176.117 -0.216 0.000 1.104 325 I CA 0.773 61.984 61.300 -0.149 0.000 1.397 325 I CB -0.131 37.812 38.000 -0.096 0.000 1.072 325 I HN 0.102 nan 8.210 nan 0.000 0.417 326 I N 0.015 120.384 120.570 -0.334 0.000 2.163 326 I HA -0.356 3.814 4.170 0.000 0.000 0.243 326 I C 2.312 178.151 176.117 -0.463 0.000 1.085 326 I CA 2.012 63.030 61.300 -0.470 0.000 1.347 326 I CB -0.398 37.164 38.000 -0.729 0.000 1.044 326 I HN 0.217 nan 8.210 nan 0.000 0.408 327 Y N 0.033 120.220 120.300 -0.189 0.000 2.395 327 Y HA -0.157 4.393 4.550 0.000 0.000 0.293 327 Y C 2.765 178.585 175.900 -0.133 0.000 1.123 327 Y CA 0.864 58.838 58.100 -0.210 0.000 1.227 327 Y CB -0.448 37.806 38.460 -0.344 0.000 1.012 327 Y HN 0.105 nan 8.280 nan 0.000 0.552 328 T N 0.249 114.778 114.554 -0.041 0.000 2.737 328 T HA -0.170 4.181 4.350 0.000 0.000 0.265 328 T C 1.784 176.503 174.700 0.032 0.000 1.038 328 T CA 1.455 63.535 62.100 -0.034 0.000 1.144 328 T CB -0.235 68.644 68.868 0.018 0.000 0.866 328 T HN 0.315 nan 8.240 nan 0.000 0.434 329 M N 0.328 119.908 119.600 -0.034 0.000 2.349 329 M HA 0.124 4.604 4.480 0.000 0.000 0.266 329 M C 2.132 178.420 176.300 -0.020 0.000 1.076 329 M CA 0.701 55.967 55.300 -0.057 0.000 1.126 329 M CB -0.382 32.075 32.600 -0.238 0.000 1.392 329 M HN 0.139 nan 8.290 nan 0.000 0.440 330 L N 1.053 122.267 121.223 -0.015 0.000 2.201 330 L HA -0.010 4.330 4.340 0.000 0.000 0.212 330 L C 2.492 179.388 176.870 0.044 0.000 1.105 330 L CA 1.560 56.399 54.840 -0.003 0.000 0.775 330 L CB -0.699 41.361 42.059 0.002 0.000 0.913 330 L HN 0.191 nan 8.230 nan 0.000 0.440 331 A N -1.506 121.384 122.820 0.116 0.000 1.972 331 A HA -0.173 4.147 4.320 0.000 0.000 0.219 331 A C 2.362 180.032 177.584 0.142 0.000 1.169 331 A CA 1.772 53.899 52.037 0.150 0.000 0.635 331 A CB -0.804 18.335 19.000 0.233 0.000 0.810 331 A HN 0.510 nan 8.150 nan 0.000 0.446 332 S N -0.485 115.298 115.700 0.138 0.000 2.419 332 S HA -0.095 4.375 4.470 0.000 0.000 0.235 332 S C 1.236 175.895 174.600 0.099 0.000 1.019 332 S CA 1.355 59.627 58.200 0.121 0.000 0.982 332 S CB -0.212 63.053 63.200 0.108 0.000 0.789 332 S HN 0.383 nan 8.310 nan 0.000 0.490 333 L N 0.040 121.312 121.223 0.082 0.000 2.607 333 L HA 0.388 4.729 4.340 0.000 0.000 0.228 333 L C 0.293 177.235 176.870 0.121 0.000 1.123 333 L CA 0.605 55.498 54.840 0.089 0.000 0.890 333 L CB -0.488 41.603 42.059 0.053 0.000 1.103 333 L HN 0.238 nan 8.230 nan 0.000 0.468 334 M N -0.383 119.291 119.600 0.124 0.000 2.664 334 M HA 0.389 4.869 4.480 0.000 0.000 0.314 334 M C -0.398 176.035 176.300 0.222 0.000 1.200 334 M CA -0.275 55.136 55.300 0.185 0.000 0.916 334 M CB 2.207 34.874 32.600 0.111 0.000 1.717 334 M HN 0.179 nan 8.290 nan 0.000 0.470 335 N N -0.097 118.782 118.700 0.298 0.000 2.774 335 N HA 0.359 5.099 4.740 0.000 0.000 0.264 335 N C -0.317 175.329 175.510 0.227 0.000 1.415 335 N CA -0.956 52.228 53.050 0.222 0.000 0.815 335 N CB 1.583 40.182 38.487 0.188 0.000 1.514 335 N HN 0.722 nan 8.380 nan 0.000 0.523 336 K N -0.793 119.682 120.400 0.125 0.000 2.442 336 K HA -0.131 4.189 4.320 0.000 0.000 0.199 336 K C -0.254 176.316 176.600 -0.050 0.000 1.044 336 K CA 1.541 57.854 56.287 0.044 0.000 0.941 336 K CB -0.148 32.364 32.500 0.020 0.000 0.759 336 K HN 0.454 nan 8.250 nan 0.000 0.472 337 D N 0.207 120.636 120.400 0.049 0.000 2.423 337 D HA 0.148 4.788 4.640 0.000 0.000 0.212 337 D C 0.805 177.149 176.300 0.073 0.000 1.060 337 D CA 0.774 54.811 54.000 0.062 0.000 0.872 337 D CB 1.178 42.086 40.800 0.180 0.000 1.012 337 D HN 0.418 nan 8.370 nan 0.000 0.503 338 G N -0.021 108.876 108.800 0.161 0.000 2.349 338 G HA2 0.368 4.328 3.960 0.000 0.000 0.294 338 G HA3 0.368 4.328 3.960 0.000 0.000 0.294 338 G C -2.116 172.847 174.900 0.104 0.000 1.380 338 G CA -0.411 44.609 45.100 -0.133 0.000 0.811 338 G HN 0.023 nan 8.290 nan 0.000 0.519 339 V N 0.181 119.992 119.914 -0.172 0.000 2.680 339 V HA 0.761 4.881 4.120 0.000 0.000 0.309 339 V C -0.363 175.674 176.094 -0.095 0.000 1.052 339 V CA -0.981 61.291 62.300 -0.046 0.000 0.908 339 V CB 1.545 33.313 31.823 -0.091 0.000 1.001 339 V HN 0.745 nan 8.190 nan 0.000 0.431 340 L N 7.067 128.332 121.223 0.070 0.000 2.331 340 L HA 0.533 4.874 4.340 0.000 0.000 0.278 340 L C 0.059 176.943 176.870 0.024 0.000 1.106 340 L CA -0.147 54.760 54.840 0.111 0.000 0.824 340 L CB 1.089 43.238 42.059 0.150 0.000 1.142 340 L HN 0.681 nan 8.230 nan 0.000 0.443 341 I N -1.144 119.425 120.570 -0.003 0.000 3.002 341 I HA 0.547 4.717 4.170 0.000 0.000 0.310 341 I C 0.073 176.175 176.117 -0.025 0.000 1.087 341 I CA -0.861 60.406 61.300 -0.055 0.000 1.017 341 I CB 2.092 39.993 38.000 -0.164 0.000 1.226 341 I HN 0.582 nan 8.210 nan 0.000 0.443 342 S N 2.352 118.049 115.700 -0.004 0.000 3.667 342 S HA -0.152 4.318 4.470 0.000 0.000 0.405 342 S C 0.226 174.873 174.600 0.079 0.000 0.913 342 S CA 1.082 59.322 58.200 0.067 0.000 1.288 342 S CB -1.638 61.653 63.200 0.153 0.000 0.905 342 S HN 0.960 nan 8.310 nan 0.000 0.550 343 E N -1.282 118.954 120.200 0.060 0.000 2.269 343 E HA -0.299 4.052 4.350 0.000 0.000 0.223 343 E C 1.024 177.668 176.600 0.073 0.000 1.244 343 E CA 0.857 57.292 56.400 0.059 0.000 0.713 343 E CB -2.123 27.611 29.700 0.056 0.000 1.178 343 E HN 1.791 nan 8.360 nan 0.000 0.370 344 G N 0.162 109.010 108.800 0.079 0.000 2.155 344 G HA2 -0.414 3.546 3.960 0.000 0.000 0.257 344 G HA3 -0.414 3.546 3.960 0.000 0.000 0.257 344 G C 0.724 175.699 174.900 0.125 0.000 0.983 344 G CA 0.785 45.946 45.100 0.101 0.000 0.676 344 G HN 0.479 nan 8.290 nan 0.000 0.528 345 Q N -0.501 119.381 119.800 0.137 0.000 2.378 345 Q HA 0.287 4.627 4.340 0.000 0.000 0.205 345 Q C 1.513 177.669 176.000 0.260 0.000 0.954 345 Q CA 0.899 56.815 55.803 0.188 0.000 0.901 345 Q CB 0.330 29.196 28.738 0.213 0.000 0.981 345 Q HN 0.691 nan 8.270 nan 0.000 0.483 346 G N -0.350 108.575 108.800 0.208 0.000 2.680 346 G HA2 0.510 4.470 3.960 0.000 0.000 0.290 346 G HA3 0.510 4.470 3.960 0.000 0.000 0.290 346 G C -2.065 172.970 174.900 0.224 0.000 1.355 346 G CA -0.567 44.676 45.100 0.237 0.000 0.903 346 G HN 0.079 nan 8.290 nan 0.000 0.474 347 F N 0.938 120.927 119.950 0.066 0.000 2.539 347 F HA 0.680 5.207 4.527 0.000 0.000 0.328 347 F C -0.338 175.498 175.800 0.061 0.000 1.148 347 F CA -1.062 56.971 58.000 0.055 0.000 0.940 347 F CB 2.082 41.113 39.000 0.051 0.000 1.194 347 F HN 0.393 nan 8.300 nan 0.000 0.438 348 M N 5.921 125.256 119.600 -0.442 0.000 2.149 348 M HA 0.335 4.815 4.480 0.000 0.000 0.342 348 M C -0.345 175.720 176.300 -0.391 0.000 1.068 348 M CA -0.245 54.907 55.300 -0.246 0.000 0.991 348 M CB 1.251 33.818 32.600 -0.055 0.000 1.596 348 M HN 0.662 nan 8.290 nan 0.000 0.439 349 T N 3.851 118.315 114.554 -0.151 0.000 2.946 349 T HA 0.016 4.366 4.350 0.000 0.000 0.311 349 T C 1.186 175.865 174.700 -0.035 0.000 1.063 349 T CA 0.293 62.359 62.100 -0.057 0.000 1.139 349 T CB 0.649 69.613 68.868 0.160 0.000 0.994 349 T HN 0.783 nan 8.240 nan 0.000 0.547 350 R N 1.976 122.346 120.500 -0.216 0.000 2.081 350 R HA -0.098 4.242 4.340 0.000 0.000 0.235 350 R C 1.934 178.114 176.300 -0.200 0.000 1.131 350 R CA 1.336 57.136 56.100 -0.499 0.000 0.960 350 R CB 0.028 29.757 30.300 -0.951 0.000 0.856 350 R HN 0.569 nan 8.270 nan 0.000 0.436 351 E N 0.188 120.339 120.200 -0.082 0.000 2.077 351 E HA -0.206 4.144 4.350 0.000 0.000 0.193 351 E C 1.669 178.323 176.600 0.089 0.000 0.989 351 E CA 1.004 57.407 56.400 0.005 0.000 0.800 351 E CB -0.449 29.277 29.700 0.043 0.000 0.746 351 E HN 0.310 nan 8.360 nan 0.000 0.452 352 F N 1.496 121.452 119.950 0.011 0.000 2.095 352 F HA -0.171 4.356 4.527 0.000 0.000 0.298 352 F C 2.160 177.989 175.800 0.049 0.000 1.104 352 F CA 1.160 59.184 58.000 0.040 0.000 1.232 352 F CB -0.497 38.529 39.000 0.044 0.000 0.987 352 F HN -0.071 nan 8.300 nan 0.000 0.475 353 L N 0.192 121.356 121.223 -0.098 0.000 2.017 353 L HA -0.252 4.088 4.340 0.000 0.000 0.208 353 L C 2.429 179.238 176.870 -0.102 0.000 1.073 353 L CA 1.747 56.497 54.840 -0.150 0.000 0.745 353 L CB -0.670 41.390 42.059 0.002 0.000 0.894 353 L HN 0.048 nan 8.230 nan 0.000 0.432 354 K N -0.384 119.984 120.400 -0.054 0.000 2.362 354 K HA -0.115 4.205 4.320 0.000 0.000 0.200 354 K C 2.163 178.749 176.600 -0.024 0.000 1.046 354 K CA 1.370 57.643 56.287 -0.023 0.000 0.952 354 K CB -0.120 32.364 32.500 -0.027 0.000 0.753 354 K HN 0.379 nan 8.250 nan 0.000 0.466 355 S N 0.511 116.174 115.700 -0.063 0.000 2.496 355 S HA 0.031 4.501 4.470 0.000 0.000 0.224 355 S C 0.834 175.396 174.600 -0.063 0.000 0.996 355 S CA -0.167 58.008 58.200 -0.041 0.000 0.927 355 S CB -0.332 62.871 63.200 0.005 0.000 0.774 355 S HN 0.078 nan 8.310 nan 0.000 0.524 356 L N 2.657 123.812 121.223 -0.113 0.000 2.467 356 L HA 0.315 4.656 4.340 0.000 0.000 0.270 356 L C 1.262 178.168 176.870 0.060 0.000 1.205 356 L CA -0.681 54.134 54.840 -0.041 0.000 0.828 356 L CB 0.205 42.269 42.059 0.009 0.000 1.101 356 L HN 0.363 nan 8.230 nan 0.000 0.479 357 R N 2.285 122.845 120.500 0.100 0.000 2.936 357 R HA 0.569 4.909 4.340 0.000 0.000 0.218 357 R C 0.036 176.412 176.300 0.126 0.000 1.528 357 R CA -0.693 55.463 56.100 0.092 0.000 1.005 357 R CB 0.115 30.454 30.300 0.064 0.000 2.099 357 R HN 0.618 nan 8.270 nan 0.000 0.527 358 K N -1.752 118.676 120.400 0.046 0.000 1.888 358 K HA -0.211 4.109 4.320 0.000 0.000 0.330 358 K C -1.827 174.672 176.600 -0.168 0.000 1.719 358 K CA 1.021 57.277 56.287 -0.052 0.000 0.669 358 K CB -1.926 30.580 32.500 0.010 0.000 0.941 358 K HN 0.549 nan 8.250 nan 0.000 0.795 359 P HA 0.089 nan 4.420 nan 0.000 0.251 359 P C 0.690 177.793 177.300 -0.329 0.000 1.223 359 P CA 0.709 63.563 63.100 -0.411 0.000 0.796 359 P CB 0.142 31.509 31.700 -0.554 0.000 1.068 360 F N 0.375 120.319 119.950 -0.010 0.000 2.146 360 F HA 0.007 4.534 4.527 0.000 0.000 0.298 360 F C 2.563 178.528 175.800 0.275 0.000 1.096 360 F CA 1.494 59.576 58.000 0.138 0.000 1.275 360 F CB -1.920 37.105 39.000 0.042 0.000 1.008 360 F HN -0.049 nan 8.300 nan 0.000 0.480 361 G N -0.739 108.224 108.800 0.271 0.000 2.517 361 G HA2 -0.349 3.612 3.960 0.000 0.000 0.222 361 G HA3 -0.349 3.612 3.960 0.000 0.000 0.222 361 G C 0.919 175.892 174.900 0.122 0.000 1.109 361 G CA 1.630 46.822 45.100 0.152 0.000 0.746 361 G HN 0.441 nan 8.290 nan 0.000 0.576 362 D N -1.226 119.255 120.400 0.135 0.000 2.462 362 D HA 0.167 4.807 4.640 0.000 0.000 0.221 362 D C 1.577 177.964 176.300 0.146 0.000 1.173 362 D CA -0.691 53.367 54.000 0.096 0.000 0.831 362 D CB -0.149 40.684 40.800 0.054 0.000 1.001 362 D HN 0.288 nan 8.370 nan 0.000 0.499 363 F N -0.348 119.667 119.950 0.109 0.000 2.367 363 F HA 0.184 4.711 4.527 0.000 0.000 0.298 363 F C 1.375 177.262 175.800 0.146 0.000 1.094 363 F CA 0.617 58.706 58.000 0.148 0.000 1.409 363 F CB -0.075 39.086 39.000 0.269 0.000 1.064 363 F HN -0.030 nan 8.300 nan 0.000 0.528 364 M N 0.205 119.451 119.600 -0.590 0.000 2.461 364 M HA 0.098 4.578 4.480 0.000 0.000 0.255 364 M C 1.828 178.076 176.300 -0.088 0.000 1.137 364 M CA 0.515 55.502 55.300 -0.522 0.000 1.086 364 M CB -0.441 31.755 32.600 -0.672 0.000 1.356 364 M HN 0.204 nan 8.290 nan 0.000 0.487 365 E N 1.394 121.634 120.200 0.066 0.000 2.097 365 E HA -0.143 4.207 4.350 0.000 0.000 0.196 365 E C -0.989 175.693 176.600 0.136 0.000 1.000 365 E CA 1.923 58.435 56.400 0.187 0.000 0.804 365 E CB -1.183 28.572 29.700 0.092 0.000 0.740 365 E HN 0.210 nan 8.360 nan 0.000 0.454 366 P HA -0.132 nan 4.420 nan 0.000 0.215 366 P C 0.784 178.092 177.300 0.013 0.000 1.153 366 P CA 1.789 64.902 63.100 0.022 0.000 0.853 366 P CB 0.070 31.757 31.700 -0.021 0.000 0.788 367 K N -1.505 118.844 120.400 -0.086 0.000 2.057 367 K HA -0.074 4.247 4.320 0.000 0.000 0.206 367 K C 1.774 178.381 176.600 0.011 0.000 1.050 367 K CA 1.348 57.569 56.287 -0.112 0.000 0.935 367 K CB -1.234 31.100 32.500 -0.277 0.000 0.715 367 K HN 0.082 nan 8.250 nan 0.000 0.439 368 F N 1.601 121.565 119.950 0.022 0.000 2.134 368 F HA -0.150 4.377 4.527 0.001 0.000 0.299 368 F C 2.048 177.875 175.800 0.045 0.000 1.097 368 F CA 1.365 59.381 58.000 0.027 0.000 1.264 368 F CB -0.369 38.626 39.000 -0.010 0.000 1.001 368 F HN 0.138 nan 8.300 nan 0.000 0.479 369 E N -0.680 119.663 120.200 0.239 0.000 2.051 369 E HA -0.257 4.093 4.350 0.000 0.000 0.192 369 E C 2.104 178.794 176.600 0.150 0.000 0.991 369 E CA 1.512 58.007 56.400 0.158 0.000 0.799 369 E CB -0.472 29.304 29.700 0.125 0.000 0.748 369 E HN 0.384 nan 8.360 nan 0.000 0.449 370 F N 1.611 121.587 119.950 0.043 0.000 2.069 370 F HA -0.228 4.300 4.527 0.000 0.000 0.298 370 F C 2.170 178.029 175.800 0.098 0.000 1.113 370 F CA 1.564 59.588 58.000 0.040 0.000 1.214 370 F CB -0.632 38.350 39.000 -0.030 0.000 0.978 370 F HN -0.038 nan 8.300 nan 0.000 0.474 371 A N 0.376 123.177 122.820 -0.031 0.000 1.884 371 A HA -0.222 4.098 4.320 0.000 0.000 0.219 371 A C 2.361 179.915 177.584 -0.050 0.000 1.197 371 A CA 2.669 54.672 52.037 -0.057 0.000 0.637 371 A CB -1.569 17.492 19.000 0.102 0.000 0.827 371 A HN 0.327 nan 8.150 nan 0.000 0.450 372 V N 0.014 119.942 119.914 0.022 0.000 2.282 372 V HA -0.330 3.790 4.120 0.000 0.000 0.249 372 V C 2.527 178.592 176.094 -0.048 0.000 1.057 372 V CA 2.582 64.889 62.300 0.013 0.000 1.032 372 V CB -0.700 31.148 31.823 0.042 0.000 0.645 372 V HN 0.574 nan 8.190 nan 0.000 0.447 373 K N -1.252 119.101 120.400 -0.077 0.000 2.057 373 K HA -0.130 4.190 4.320 0.000 0.000 0.206 373 K C 2.087 178.597 176.600 -0.149 0.000 1.050 373 K CA 1.558 57.789 56.287 -0.093 0.000 0.935 373 K CB -0.281 32.184 32.500 -0.057 0.000 0.715 373 K HN 0.413 nan 8.250 nan 0.000 0.439 374 F N 2.779 122.450 119.950 -0.465 0.000 2.113 374 F HA -0.144 4.383 4.527 0.000 0.000 0.297 374 F C 1.696 177.329 175.800 -0.279 0.000 1.103 374 F CA 1.356 59.063 58.000 -0.487 0.000 1.248 374 F CB -0.206 38.262 39.000 -0.886 0.000 0.999 374 F HN 0.017 nan 8.300 nan 0.000 0.475 375 N N 0.724 119.332 118.700 -0.153 0.000 2.443 375 N HA -0.124 4.616 4.740 0.000 0.000 0.184 375 N C 1.853 177.242 175.510 -0.202 0.000 1.037 375 N CA 1.021 53.975 53.050 -0.160 0.000 0.896 375 N CB -0.612 37.856 38.487 -0.032 0.000 0.959 375 N HN 0.403 nan 8.380 nan 0.000 0.442 376 A N 0.681 123.384 122.820 -0.195 0.000 2.070 376 A HA -0.022 4.299 4.320 0.000 0.000 0.220 376 A C 2.109 179.558 177.584 -0.225 0.000 1.159 376 A CA 0.631 52.567 52.037 -0.168 0.000 0.656 376 A CB -0.471 18.452 19.000 -0.129 0.000 0.800 376 A HN 0.243 nan 8.150 nan 0.000 0.453 377 L N -0.910 120.110 121.223 -0.338 0.000 2.465 377 L HA -0.035 4.305 4.340 0.000 0.000 0.224 377 L C 0.267 176.900 176.870 -0.395 0.000 1.145 377 L CA 0.519 55.129 54.840 -0.384 0.000 0.834 377 L CB -0.654 41.090 42.059 -0.524 0.000 0.944 377 L HN 0.470 nan 8.230 nan 0.000 0.451 378 E N 0.584 120.587 120.200 -0.328 0.000 2.360 378 E HA -0.219 4.131 4.350 0.000 0.000 0.238 378 E C -0.213 176.214 176.600 -0.289 0.000 1.186 378 E CA 0.077 56.319 56.400 -0.262 0.000 0.719 378 E CB -1.718 27.846 29.700 -0.225 0.000 1.236 378 E HN 0.475 nan 8.360 nan 0.000 0.386 379 L N 0.964 122.010 121.223 -0.296 0.000 2.436 379 L HA 0.238 4.578 4.340 0.000 0.000 0.265 379 L C 0.958 177.812 176.870 -0.028 0.000 1.168 379 L CA -0.155 54.587 54.840 -0.164 0.000 0.815 379 L CB 0.322 42.248 42.059 -0.220 0.000 1.109 379 L HN 0.127 nan 8.230 nan 0.000 0.462 380 D N -1.465 118.970 120.400 0.058 0.000 2.592 380 D HA 0.161 4.801 4.640 0.000 0.000 0.259 380 D C 0.237 176.549 176.300 0.020 0.000 1.144 380 D CA -0.641 53.388 54.000 0.048 0.000 1.080 380 D CB 0.613 41.443 40.800 0.049 0.000 1.225 380 D HN 0.337 nan 8.370 nan 0.000 0.619 381 D N -0.520 119.891 120.400 0.019 0.000 2.123 381 D HA -0.177 4.464 4.640 0.000 0.000 0.196 381 D C 1.996 178.179 176.300 -0.195 0.000 0.992 381 D CA 2.143 56.060 54.000 -0.137 0.000 0.833 381 D CB -0.291 40.535 40.800 0.044 0.000 0.954 381 D HN 0.497 nan 8.370 nan 0.000 0.455 382 S N 0.758 116.447 115.700 -0.018 0.000 2.419 382 S HA -0.148 4.323 4.470 0.000 0.000 0.233 382 S C 1.479 176.072 174.600 -0.012 0.000 1.016 382 S CA 0.957 59.140 58.200 -0.029 0.000 0.974 382 S CB -0.041 62.983 63.200 -0.293 0.000 0.786 382 S HN 0.086 nan 8.310 nan 0.000 0.492 383 D N 2.072 122.474 120.400 0.002 0.000 2.091 383 D HA 0.065 4.705 4.640 0.000 0.000 0.199 383 D C 2.081 178.452 176.300 0.118 0.000 0.980 383 D CA 0.981 55.024 54.000 0.072 0.000 0.831 383 D CB -0.508 40.352 40.800 0.100 0.000 0.987 383 D HN 0.354 nan 8.370 nan 0.000 0.460 384 L N 1.089 122.358 121.223 0.076 0.000 2.127 384 L HA -0.190 4.150 4.340 0.000 0.000 0.211 384 L C 2.580 179.538 176.870 0.146 0.000 1.089 384 L CA 1.003 55.950 54.840 0.178 0.000 0.757 384 L CB -0.459 41.686 42.059 0.144 0.000 0.899 384 L HN -0.026 nan 8.230 nan 0.000 0.434 385 A N 0.617 123.394 122.820 -0.073 0.000 1.883 385 A HA -0.215 4.105 4.320 0.000 0.000 0.217 385 A C 2.174 179.940 177.584 0.303 0.000 1.186 385 A CA 1.886 53.965 52.037 0.070 0.000 0.624 385 A CB -0.661 18.352 19.000 0.022 0.000 0.822 385 A HN 0.409 nan 8.150 nan 0.000 0.444 386 I N -2.192 118.534 120.570 0.260 0.000 2.286 386 I HA -0.148 4.022 4.170 0.000 0.000 0.245 386 I C 2.343 178.649 176.117 0.315 0.000 1.104 386 I CA 1.187 62.654 61.300 0.280 0.000 1.397 386 I CB -0.424 37.717 38.000 0.236 0.000 1.072 386 I HN 0.380 nan 8.210 nan 0.000 0.417 387 F N 2.264 122.325 119.950 0.185 0.000 2.095 387 F HA -0.214 4.314 4.527 0.000 0.000 0.298 387 F C 2.287 178.198 175.800 0.185 0.000 1.104 387 F CA 1.503 59.615 58.000 0.186 0.000 1.232 387 F CB -0.458 38.664 39.000 0.203 0.000 0.987 387 F HN -0.103 nan 8.300 nan 0.000 0.475 388 I N 0.303 120.914 120.570 0.068 0.000 2.163 388 I HA -0.359 3.811 4.170 0.000 0.000 0.243 388 I C 2.679 178.837 176.117 0.069 0.000 1.085 388 I CA 1.408 62.697 61.300 -0.017 0.000 1.347 388 I CB -1.021 37.056 38.000 0.129 0.000 1.044 388 I HN 0.245 nan 8.210 nan 0.000 0.408 389 A N 0.242 123.200 122.820 0.230 0.000 1.933 389 A HA -0.142 4.178 4.320 0.000 0.000 0.218 389 A C 2.430 180.054 177.584 0.067 0.000 1.175 389 A CA 1.637 53.772 52.037 0.164 0.000 0.628 389 A CB -0.899 18.213 19.000 0.187 0.000 0.814 389 A HN 0.257 nan 8.150 nan 0.000 0.444 390 V N 0.245 120.192 119.914 0.056 0.000 2.343 390 V HA -0.263 3.857 4.120 0.000 0.000 0.247 390 V C 2.398 178.471 176.094 -0.036 0.000 1.051 390 V CA 1.954 64.279 62.300 0.043 0.000 1.036 390 V CB -0.630 31.256 31.823 0.106 0.000 0.654 390 V HN 0.582 nan 8.190 nan 0.000 0.451 391 I N -0.380 120.089 120.570 -0.169 0.000 2.226 391 I HA -0.263 3.907 4.170 0.000 0.000 0.245 391 I C 2.277 178.366 176.117 -0.047 0.000 1.100 391 I CA 1.789 62.988 61.300 -0.168 0.000 1.374 391 I CB -0.318 37.501 38.000 -0.301 0.000 1.057 391 I HN 0.251 nan 8.210 nan 0.000 0.413 392 I N 0.377 120.935 120.570 -0.020 0.000 2.226 392 I HA -0.252 3.919 4.170 0.000 0.000 0.245 392 I C 1.288 177.456 176.117 0.085 0.000 1.100 392 I CA 0.992 62.308 61.300 0.026 0.000 1.374 392 I CB -0.203 37.777 38.000 -0.034 0.000 1.057 392 I HN 0.171 nan 8.210 nan 0.000 0.413 393 L N 1.736 123.007 121.223 0.081 0.000 2.919 393 L HA 0.135 4.475 4.340 0.000 0.000 0.242 393 L C 0.264 177.176 176.870 0.071 0.000 1.366 393 L CA 0.541 55.445 54.840 0.106 0.000 1.212 393 L CB -1.418 40.707 42.059 0.109 0.000 1.604 393 L HN 0.072 nan 8.230 nan 0.000 0.433 394 S N 0.179 115.914 115.700 0.057 0.000 2.439 394 S HA 0.308 4.778 4.470 0.000 0.000 0.282 394 S C 1.411 176.026 174.600 0.025 0.000 1.170 394 S CA -0.298 57.923 58.200 0.034 0.000 1.054 394 S CB 1.544 64.757 63.200 0.022 0.000 0.956 394 S HN 0.582 nan 8.310 nan 0.000 0.490 395 G N 1.736 110.547 108.800 0.018 0.000 2.848 395 G HA2 -0.074 3.886 3.960 0.000 0.000 0.208 395 G HA3 -0.074 3.886 3.960 0.000 0.000 0.208 395 G C 0.683 175.571 174.900 -0.020 0.000 1.152 395 G CA -0.025 45.077 45.100 0.004 0.000 0.789 395 G HN 0.768 nan 8.290 nan 0.000 0.531 396 D N -0.068 120.315 120.400 -0.030 0.000 2.342 396 D HA 0.044 4.684 4.640 0.000 0.000 0.221 396 D C 0.628 176.861 176.300 -0.111 0.000 1.101 396 D CA -0.449 53.518 54.000 -0.054 0.000 0.837 396 D CB 0.080 40.857 40.800 -0.038 0.000 0.938 396 D HN -0.077 nan 8.370 nan 0.000 0.508 397 R N 2.136 122.555 120.500 -0.135 0.000 2.543 397 R HA 0.279 4.619 4.340 0.000 0.000 0.277 397 R C -2.124 173.980 176.300 -0.327 0.000 1.074 397 R CA -1.777 54.146 56.100 -0.295 0.000 1.076 397 R CB -0.459 29.708 30.300 -0.221 0.000 0.993 397 R HN 0.208 nan 8.270 nan 0.000 0.459 398 P HA 0.052 nan 4.420 nan 0.000 0.271 398 P C 0.481 177.665 177.300 -0.193 0.000 1.218 398 P CA 0.173 63.092 63.100 -0.303 0.000 0.780 398 P CB 0.652 32.176 31.700 -0.294 0.000 0.901 399 G N 1.296 110.044 108.800 -0.086 0.000 2.179 399 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 399 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 399 G C 0.032 174.920 174.900 -0.019 0.000 0.977 399 G CA -0.184 44.900 45.100 -0.027 0.000 0.641 399 G HN 0.467 nan 8.290 nan 0.000 0.533 400 L N 0.378 121.578 121.223 -0.038 0.000 2.416 400 L HA 0.343 4.683 4.340 0.000 0.000 0.272 400 L C 2.003 178.861 176.870 -0.021 0.000 1.161 400 L CA -0.481 54.344 54.840 -0.025 0.000 0.845 400 L CB 0.734 42.774 42.059 -0.032 0.000 1.119 400 L HN 0.088 nan 8.230 nan 0.000 0.464 401 L N 1.917 123.129 121.223 -0.018 0.000 2.253 401 L HA 0.099 4.440 4.340 0.000 0.000 0.205 401 L C 0.656 177.515 176.870 -0.019 0.000 1.078 401 L CA 0.581 55.410 54.840 -0.018 0.000 0.805 401 L CB -0.057 41.991 42.059 -0.018 0.000 0.963 401 L HN 0.629 nan 8.230 nan 0.000 0.459 402 N N -0.630 118.057 118.700 -0.022 0.000 2.648 402 N HA 0.164 4.904 4.740 0.000 0.000 0.261 402 N C 0.291 175.791 175.510 -0.017 0.000 1.138 402 N CA -0.099 52.939 53.050 -0.020 0.000 0.804 402 N CB 1.411 39.883 38.487 -0.024 0.000 1.237 402 N HN -0.230 nan 8.380 nan 0.000 0.532 403 V N 2.916 122.823 119.914 -0.012 0.000 2.515 403 V HA -0.142 3.978 4.120 0.000 0.000 0.250 403 V C 2.422 178.516 176.094 -0.000 0.000 1.058 403 V CA 1.362 63.657 62.300 -0.007 0.000 1.064 403 V CB -0.400 31.418 31.823 -0.008 0.000 0.675 403 V HN 0.610 nan 8.190 nan 0.000 0.461 404 K N 0.636 121.035 120.400 -0.001 0.000 2.020 404 K HA -0.224 4.097 4.320 0.000 0.000 0.212 404 K C -0.146 176.458 176.600 0.006 0.000 1.050 404 K CA 2.282 58.571 56.287 0.003 0.000 0.929 404 K CB -1.160 31.340 32.500 0.001 0.000 0.714 404 K HN 0.401 nan 8.250 nan 0.000 0.443 405 P HA -0.154 nan 4.420 nan 0.000 0.215 405 P C 1.205 178.514 177.300 0.015 0.000 1.153 405 P CA 1.411 64.511 63.100 0.002 0.000 0.853 405 P CB -0.019 31.672 31.700 -0.014 0.000 0.788 406 I N -0.331 120.248 120.570 0.015 0.000 2.142 406 I HA -0.232 3.939 4.170 0.000 0.000 0.240 406 I C 2.288 178.431 176.117 0.044 0.000 1.078 406 I CA 1.593 62.915 61.300 0.036 0.000 1.343 406 I CB -0.813 37.206 38.000 0.032 0.000 1.046 406 I HN -0.026 nan 8.210 nan 0.000 0.405 407 E N 0.786 121.006 120.200 0.033 0.000 2.110 407 E HA -0.231 4.120 4.350 0.000 0.000 0.193 407 E C 1.687 178.312 176.600 0.042 0.000 0.988 407 E CA 1.299 57.721 56.400 0.037 0.000 0.804 407 E CB -0.119 29.597 29.700 0.028 0.000 0.745 407 E HN 0.472 nan 8.360 nan 0.000 0.458 408 D N 0.614 121.035 120.400 0.035 0.000 2.117 408 D HA -0.109 4.532 4.640 0.000 0.000 0.198 408 D C 2.011 178.337 176.300 0.043 0.000 0.982 408 D CA 0.845 54.866 54.000 0.034 0.000 0.828 408 D CB -0.107 40.708 40.800 0.024 0.000 0.967 408 D HN 0.199 nan 8.370 nan 0.000 0.464 409 I N 0.631 121.230 120.570 0.048 0.000 2.202 409 I HA -0.236 3.934 4.170 0.000 0.000 0.242 409 I C 2.609 178.769 176.117 0.072 0.000 1.091 409 I CA 0.870 62.206 61.300 0.059 0.000 1.368 409 I CB -0.299 37.744 38.000 0.073 0.000 1.058 409 I HN -0.017 nan 8.210 nan 0.000 0.410 410 Q N 0.868 120.713 119.800 0.076 0.000 2.181 410 Q HA -0.262 4.078 4.340 0.000 0.000 0.205 410 Q C 1.657 177.714 176.000 0.096 0.000 0.980 410 Q CA 1.805 57.661 55.803 0.088 0.000 0.862 410 Q CB 0.031 28.817 28.738 0.080 0.000 0.905 410 Q HN 0.445 nan 8.270 nan 0.000 0.429 411 D N 0.187 120.635 120.400 0.081 0.000 2.117 411 D HA -0.163 4.477 4.640 0.000 0.000 0.197 411 D C 1.618 177.967 176.300 0.083 0.000 0.987 411 D CA 1.001 55.051 54.000 0.083 0.000 0.829 411 D CB -0.406 40.432 40.800 0.062 0.000 0.961 411 D HN 0.272 nan 8.370 nan 0.000 0.460 412 N N 0.638 119.379 118.700 0.069 0.000 2.084 412 N HA -0.098 4.642 4.740 0.000 0.000 0.190 412 N C 2.010 177.568 175.510 0.080 0.000 1.030 412 N CA 0.731 53.817 53.050 0.061 0.000 0.849 412 N CB -0.429 38.087 38.487 0.049 0.000 1.012 412 N HN 0.174 nan 8.380 nan 0.000 0.423 413 L N 0.310 121.591 121.223 0.098 0.000 2.042 413 L HA -0.158 4.182 4.340 0.000 0.000 0.210 413 L C 2.396 179.364 176.870 0.164 0.000 1.076 413 L CA 0.856 55.771 54.840 0.126 0.000 0.749 413 L CB -0.434 41.703 42.059 0.130 0.000 0.893 413 L HN 0.186 nan 8.230 nan 0.000 0.432 414 L N -0.962 120.371 121.223 0.183 0.000 2.093 414 L HA -0.213 4.127 4.340 0.000 0.000 0.208 414 L C 2.726 179.700 176.870 0.172 0.000 1.085 414 L CA 1.169 56.177 54.840 0.281 0.000 0.755 414 L CB -0.442 41.802 42.059 0.308 0.000 0.904 414 L HN 0.326 nan 8.230 nan 0.000 0.435 415 Q N -0.386 119.464 119.800 0.082 0.000 2.079 415 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 415 Q C 2.466 178.451 176.000 -0.026 0.000 0.974 415 Q CA 1.499 57.296 55.803 -0.010 0.000 0.840 415 Q CB -0.252 28.489 28.738 0.006 0.000 0.898 415 Q HN 0.571 nan 8.270 nan 0.000 0.430 416 A N 1.002 123.843 122.820 0.035 0.000 1.898 416 A HA -0.164 4.156 4.320 0.000 0.000 0.216 416 A C 2.057 179.670 177.584 0.048 0.000 1.181 416 A CA 1.090 53.151 52.037 0.041 0.000 0.620 416 A CB -0.562 18.483 19.000 0.076 0.000 0.819 416 A HN 0.331 nan 8.150 nan 0.000 0.442 417 L N 0.134 121.424 121.223 0.111 0.000 2.046 417 L HA -0.128 4.212 4.340 0.000 0.000 0.208 417 L C 2.229 179.135 176.870 0.060 0.000 1.077 417 L CA 2.677 57.620 54.840 0.172 0.000 0.747 417 L CB -0.712 41.556 42.059 0.349 0.000 0.896 417 L HN 0.601 nan 8.230 nan 0.000 0.432 418 E N -0.790 119.298 120.200 -0.187 0.000 2.058 418 E HA -0.290 4.060 4.350 0.000 0.000 0.194 418 E C 2.195 178.636 176.600 -0.266 0.000 0.997 418 E CA 1.775 57.805 56.400 -0.616 0.000 0.801 418 E CB -0.297 28.803 29.700 -1.000 0.000 0.746 418 E HN 0.444 nan 8.360 nan 0.000 0.450 419 L N 1.200 122.324 121.223 -0.165 0.000 2.017 419 L HA -0.211 4.129 4.340 0.000 0.000 0.208 419 L C 2.493 179.323 176.870 -0.066 0.000 1.073 419 L CA 2.192 56.971 54.840 -0.100 0.000 0.745 419 L CB -0.821 41.197 42.059 -0.067 0.000 0.894 419 L HN 0.185 nan 8.230 nan 0.000 0.432 420 Q N -0.225 119.553 119.800 -0.037 0.000 2.077 420 Q HA -0.231 4.109 4.340 0.000 0.000 0.206 420 Q C 2.070 178.044 176.000 -0.043 0.000 0.989 420 Q CA 2.539 58.324 55.803 -0.030 0.000 0.853 420 Q CB -0.641 28.107 28.738 0.016 0.000 0.907 420 Q HN 0.633 nan 8.270 nan 0.000 0.418 421 L N -0.271 120.960 121.223 0.013 0.000 2.141 421 L HA -0.152 4.189 4.340 0.000 0.000 0.209 421 L C 2.398 179.283 176.870 0.025 0.000 1.094 421 L CA 1.496 56.381 54.840 0.074 0.000 0.763 421 L CB -0.410 41.740 42.059 0.153 0.000 0.908 421 L HN 0.206 nan 8.230 nan 0.000 0.437 422 K N 0.088 120.475 120.400 -0.022 0.000 2.155 422 K HA -0.050 4.270 4.320 0.000 0.000 0.203 422 K C 2.081 178.651 176.600 -0.051 0.000 1.052 422 K CA 0.901 57.171 56.287 -0.029 0.000 0.948 422 K CB 0.010 32.479 32.500 -0.052 0.000 0.728 422 K HN 0.245 nan 8.250 nan 0.000 0.448 423 L N 0.453 121.630 121.223 -0.076 0.000 2.095 423 L HA -0.095 4.245 4.340 0.000 0.000 0.204 423 L C 2.206 178.989 176.870 -0.145 0.000 1.080 423 L CA 1.078 55.862 54.840 -0.092 0.000 0.759 423 L CB -0.355 41.651 42.059 -0.088 0.000 0.914 423 L HN 0.281 nan 8.230 nan 0.000 0.439 424 N N -1.333 117.226 118.700 -0.236 0.000 2.376 424 N HA -0.087 4.653 4.740 0.000 0.000 0.177 424 N C 0.188 175.299 175.510 -0.665 0.000 1.024 424 N CA 0.410 53.178 53.050 -0.469 0.000 0.893 424 N CB 0.413 38.529 38.487 -0.619 0.000 0.980 424 N HN 0.337 nan 8.380 nan 0.000 0.439 425 H N -1.005 118.043 119.070 -0.037 0.000 2.616 425 H HA 0.222 4.779 4.556 0.001 0.000 0.229 425 H C -2.014 173.296 175.328 -0.029 0.000 1.418 425 H CA -1.386 54.641 56.048 -0.036 0.000 1.248 425 H CB 1.301 31.038 29.762 -0.041 0.000 1.822 425 H HN 0.220 nan 8.280 nan 0.000 0.522 426 P HA -0.236 nan 4.420 nan 0.000 0.217 426 P C 1.829 179.145 177.300 0.026 0.000 1.151 426 P CA 1.556 64.665 63.100 0.015 0.000 0.849 426 P CB 0.490 32.186 31.700 -0.007 0.000 0.787 427 E N 0.352 120.572 120.200 0.033 0.000 2.051 427 E HA -0.110 4.241 4.350 0.000 0.000 0.192 427 E C 0.682 177.292 176.600 0.017 0.000 0.991 427 E CA 1.081 57.493 56.400 0.021 0.000 0.799 427 E CB -1.635 28.076 29.700 0.018 0.000 0.748 427 E HN 0.279 nan 8.360 nan 0.000 0.449 428 S N 1.414 117.130 115.700 0.027 0.000 2.429 428 S HA 0.214 4.684 4.470 0.000 0.000 0.292 428 S C 0.174 174.782 174.600 0.013 0.000 1.183 428 S CA -0.422 57.778 58.200 -0.000 0.000 1.088 428 S CB 0.739 63.915 63.200 -0.040 0.000 1.018 428 S HN 0.216 nan 8.310 nan 0.000 0.511 429 S N 3.130 118.833 115.700 0.006 0.000 2.548 429 S HA 0.131 4.602 4.470 0.000 0.000 0.277 429 S C 0.513 175.125 174.600 0.021 0.000 1.315 429 S CA -0.266 57.943 58.200 0.015 0.000 1.050 429 S CB -0.158 63.048 63.200 0.010 0.000 0.918 429 S HN 0.766 nan 8.310 nan 0.000 0.497 430 Q N 1.449 121.276 119.800 0.044 0.000 2.457 430 Q HA -0.197 4.144 4.340 0.000 0.000 0.283 430 Q C 0.459 176.494 176.000 0.059 0.000 1.234 430 Q CA 0.483 56.326 55.803 0.066 0.000 0.877 430 Q CB -2.021 26.744 28.738 0.045 0.000 1.250 430 Q HN 0.757 nan 8.270 nan 0.000 0.481 431 L N -0.810 120.451 121.223 0.063 0.000 2.056 431 L HA -0.065 4.275 4.340 0.000 0.000 0.207 431 L C 1.824 178.741 176.870 0.078 0.000 1.078 431 L CA 2.092 56.947 54.840 0.025 0.000 0.749 431 L CB -0.550 41.517 42.059 0.014 0.000 0.901 431 L HN 0.366 nan 8.230 nan 0.000 0.433 432 F N 0.643 120.585 119.950 -0.012 0.000 2.065 432 F HA -0.259 4.269 4.527 0.001 0.000 0.298 432 F C 2.336 178.144 175.800 0.012 0.000 1.112 432 F CA 1.884 59.889 58.000 0.009 0.000 1.212 432 F CB -0.927 38.090 39.000 0.029 0.000 0.975 432 F HN 0.153 nan 8.300 nan 0.000 0.476 433 A N 0.222 123.056 122.820 0.022 0.000 1.883 433 A HA -0.232 4.089 4.320 0.000 0.000 0.217 433 A C 2.274 179.803 177.584 -0.092 0.000 1.186 433 A CA 2.052 54.034 52.037 -0.091 0.000 0.624 433 A CB -0.766 18.246 19.000 0.020 0.000 0.822 433 A HN 0.504 nan 8.150 nan 0.000 0.444 434 K N -0.964 119.403 120.400 -0.054 0.000 2.097 434 K HA -0.090 4.231 4.320 0.000 0.000 0.206 434 K C 1.900 178.451 176.600 -0.081 0.000 1.049 434 K CA 1.246 57.497 56.287 -0.059 0.000 0.933 434 K CB -0.333 32.128 32.500 -0.065 0.000 0.717 434 K HN 0.398 nan 8.250 nan 0.000 0.442 435 L N 1.498 122.642 121.223 -0.131 0.000 2.056 435 L HA -0.119 4.221 4.340 0.000 0.000 0.207 435 L C 1.800 178.602 176.870 -0.114 0.000 1.078 435 L CA 1.541 56.266 54.840 -0.193 0.000 0.749 435 L CB -0.411 41.485 42.059 -0.271 0.000 0.901 435 L HN 0.119 nan 8.230 nan 0.000 0.433 436 L N -0.991 120.154 121.223 -0.130 0.000 2.083 436 L HA -0.217 4.124 4.340 0.000 0.000 0.209 436 L C 2.553 179.443 176.870 0.034 0.000 1.083 436 L CA 1.180 55.995 54.840 -0.042 0.000 0.752 436 L CB -0.574 41.355 42.059 -0.218 0.000 0.899 436 L HN 0.398 nan 8.230 nan 0.000 0.433 437 Q N -0.212 119.590 119.800 0.004 0.000 2.364 437 Q HA -0.144 4.196 4.340 0.000 0.000 0.207 437 Q C 1.809 177.869 176.000 0.101 0.000 0.970 437 Q CA 0.732 56.559 55.803 0.040 0.000 0.888 437 Q CB 0.182 28.931 28.738 0.018 0.000 0.951 437 Q HN 0.317 nan 8.270 nan 0.000 0.469 438 K N 0.005 120.496 120.400 0.152 0.000 2.366 438 K HA 0.028 4.348 4.320 0.000 0.000 0.198 438 K C 1.606 178.383 176.600 0.295 0.000 1.044 438 K CA 0.573 57.025 56.287 0.274 0.000 0.973 438 K CB 0.060 32.799 32.500 0.399 0.000 0.767 438 K HN 0.345 nan 8.250 nan 0.000 0.475 439 M N 0.358 120.113 119.600 0.258 0.000 2.374 439 M HA -0.104 4.376 4.480 0.000 0.000 0.264 439 M C 1.557 177.924 176.300 0.112 0.000 1.067 439 M CA 1.243 56.669 55.300 0.210 0.000 1.103 439 M CB -0.402 32.315 32.600 0.195 0.000 1.402 439 M HN -0.007 nan 8.290 nan 0.000 0.444 440 T N -0.032 114.586 114.554 0.106 0.000 2.896 440 T HA -0.089 4.261 4.350 0.000 0.000 0.263 440 T C 1.037 175.776 174.700 0.064 0.000 1.050 440 T CA 1.338 63.480 62.100 0.070 0.000 1.140 440 T CB -0.256 68.650 68.868 0.065 0.000 0.877 440 T HN 0.363 nan 8.240 nan 0.000 0.457 441 D N 1.218 121.685 120.400 0.111 0.000 2.097 441 D HA 0.017 4.657 4.640 0.000 0.000 0.197 441 D C 2.056 178.320 176.300 -0.059 0.000 0.984 441 D CA 0.648 54.720 54.000 0.121 0.000 0.826 441 D CB -0.390 40.616 40.800 0.343 0.000 0.973 441 D HN 0.229 nan 8.370 nan 0.000 0.460 442 L N 0.417 121.552 121.223 -0.147 0.000 1.970 442 L HA -0.180 4.160 4.340 0.000 0.000 0.212 442 L C 2.513 179.286 176.870 -0.161 0.000 1.071 442 L CA 1.410 56.042 54.840 -0.346 0.000 0.751 442 L CB -0.347 41.582 42.059 -0.216 0.000 0.889 442 L HN -0.008 nan 8.230 nan 0.000 0.432 443 R N -0.566 119.901 120.500 -0.055 0.000 2.139 443 R HA -0.248 4.092 4.340 0.000 0.000 0.243 443 R C 2.263 178.551 176.300 -0.020 0.000 1.145 443 R CA 1.449 57.540 56.100 -0.015 0.000 0.976 443 R CB -0.302 30.003 30.300 0.009 0.000 0.866 443 R HN 0.326 nan 8.270 nan 0.000 0.449 444 Q N 0.626 120.407 119.800 -0.032 0.000 2.119 444 Q HA -0.061 4.279 4.340 0.000 0.000 0.201 444 Q C 1.897 177.868 176.000 -0.049 0.000 0.972 444 Q CA 1.206 56.995 55.803 -0.023 0.000 0.847 444 Q CB 0.065 28.800 28.738 -0.005 0.000 0.903 444 Q HN 0.206 nan 8.270 nan 0.000 0.433 445 I N -0.397 120.102 120.570 -0.119 0.000 2.252 445 I HA -0.206 3.964 4.170 0.000 0.000 0.245 445 I C 2.074 178.113 176.117 -0.131 0.000 1.102 445 I CA 0.824 62.006 61.300 -0.197 0.000 1.385 445 I CB -1.104 36.636 38.000 -0.433 0.000 1.064 445 I HN 0.080 nan 8.210 nan 0.000 0.414 446 V N 1.319 121.205 119.914 -0.046 0.000 2.261 446 V HA -0.286 3.834 4.120 0.000 0.000 0.246 446 V C 2.764 178.919 176.094 0.102 0.000 1.047 446 V CA 2.557 64.919 62.300 0.103 0.000 1.015 446 V CB -1.402 30.487 31.823 0.110 0.000 0.642 446 V HN 0.573 nan 8.190 nan 0.000 0.446 447 T N -1.923 112.658 114.554 0.045 0.000 2.803 447 T HA -0.273 4.077 4.350 0.000 0.000 0.269 447 T C 1.717 176.440 174.700 0.038 0.000 1.052 447 T CA 1.908 64.029 62.100 0.036 0.000 1.136 447 T CB -0.378 68.501 68.868 0.019 0.000 0.864 447 T HN 0.572 nan 8.240 nan 0.000 0.467 448 E N 0.079 120.299 120.200 0.032 0.000 2.107 448 E HA -0.171 4.179 4.350 0.000 0.000 0.191 448 E C 2.142 178.776 176.600 0.057 0.000 0.982 448 E CA 0.924 57.340 56.400 0.025 0.000 0.809 448 E CB -0.152 29.550 29.700 0.004 0.000 0.756 448 E HN 0.791 nan 8.360 nan 0.000 0.459 449 H N -0.367 118.707 119.070 0.006 0.000 2.389 449 H HA -0.066 4.491 4.556 0.001 0.000 0.299 449 H C 1.859 177.245 175.328 0.096 0.000 1.081 449 H CA 1.596 57.688 56.048 0.072 0.000 1.345 449 H CB -0.029 29.802 29.762 0.116 0.000 1.393 449 H HN -0.021 nan 8.280 nan 0.000 0.520 450 V N 0.837 120.809 119.914 0.096 0.000 2.343 450 V HA -0.285 3.835 4.120 0.000 0.000 0.247 450 V C 2.160 178.232 176.094 -0.038 0.000 1.051 450 V CA 2.250 64.567 62.300 0.028 0.000 1.036 450 V CB -0.511 31.336 31.823 0.040 0.000 0.654 450 V HN 0.582 nan 8.190 nan 0.000 0.451 451 Q N -0.951 118.831 119.800 -0.031 0.000 2.291 451 Q HA -0.136 4.204 4.340 0.000 0.000 0.205 451 Q C 2.110 178.059 176.000 -0.084 0.000 0.970 451 Q CA 1.048 56.823 55.803 -0.047 0.000 0.876 451 Q CB -0.126 28.594 28.738 -0.030 0.000 0.935 451 Q HN 0.442 nan 8.270 nan 0.000 0.455 452 L N -0.076 121.078 121.223 -0.115 0.000 2.127 452 L HA -0.082 4.258 4.340 0.000 0.000 0.203 452 L C 1.959 178.709 176.870 -0.200 0.000 1.080 452 L CA 1.238 55.981 54.840 -0.161 0.000 0.768 452 L CB -0.324 41.655 42.059 -0.132 0.000 0.924 452 L HN 0.186 nan 8.230 nan 0.000 0.444 453 L N -0.668 120.440 121.223 -0.191 0.000 2.261 453 L HA -0.262 4.078 4.340 0.000 0.000 0.216 453 L C 2.505 179.321 176.870 -0.090 0.000 1.114 453 L CA 1.170 55.946 54.840 -0.105 0.000 0.777 453 L CB -0.334 41.695 42.059 -0.050 0.000 0.910 453 L HN 0.473 nan 8.230 nan 0.000 0.440 454 Q N -0.582 119.163 119.800 -0.093 0.000 2.269 454 Q HA -0.103 4.237 4.340 0.000 0.000 0.201 454 Q C 2.071 178.014 176.000 -0.094 0.000 0.946 454 Q CA 0.879 56.639 55.803 -0.072 0.000 0.877 454 Q CB 0.376 29.082 28.738 -0.054 0.000 0.963 454 Q HN 0.366 nan 8.270 nan 0.000 0.472 455 V N 0.648 120.483 119.914 -0.131 0.000 2.649 455 V HA -0.130 3.990 4.120 0.000 0.000 0.248 455 V C 2.000 177.979 176.094 -0.192 0.000 1.054 455 V CA 0.930 63.141 62.300 -0.149 0.000 1.073 455 V CB -0.176 31.547 31.823 -0.168 0.000 0.699 455 V HN 0.360 nan 8.190 nan 0.000 0.463 456 I N -0.200 120.217 120.570 -0.255 0.000 3.083 456 I HA -0.119 4.051 4.170 0.000 0.000 0.273 456 I C 2.225 178.244 176.117 -0.163 0.000 1.297 456 I CA 0.994 62.112 61.300 -0.304 0.000 1.452 456 I CB -0.148 37.571 38.000 -0.469 0.000 1.078 456 I HN 0.224 nan 8.210 nan 0.000 0.484 457 K N 0.374 120.705 120.400 -0.116 0.000 2.350 457 K HA 0.102 4.422 4.320 0.000 0.000 0.196 457 K C 1.839 178.404 176.600 -0.059 0.000 1.084 457 K CA 0.315 56.563 56.287 -0.065 0.000 0.967 457 K CB 0.062 32.536 32.500 -0.043 0.000 0.950 457 K HN 0.158 nan 8.250 nan 0.000 0.512 458 K N 0.663 121.020 120.400 -0.071 0.000 1.977 458 K HA -0.094 4.226 4.320 0.000 0.000 0.218 458 K C 1.238 177.805 176.600 -0.056 0.000 1.051 458 K CA 1.835 58.086 56.287 -0.059 0.000 0.953 458 K CB -0.102 32.357 32.500 -0.068 0.000 0.727 458 K HN 0.119 nan 8.250 nan 0.000 0.445 459 T N -0.031 114.478 114.554 -0.074 0.000 2.960 459 T HA 0.115 4.465 4.350 0.000 0.000 0.279 459 T C -0.938 173.726 174.700 -0.061 0.000 1.171 459 T CA -0.829 61.234 62.100 -0.063 0.000 0.952 459 T CB 0.485 69.311 68.868 -0.071 0.000 2.127 459 T HN 0.172 nan 8.240 nan 0.000 0.573 460 E N 1.656 121.826 120.200 -0.049 0.000 6.993 460 E HA -0.112 4.239 4.350 0.000 0.000 0.276 460 E C -0.508 176.089 176.600 -0.006 0.000 1.113 460 E CA 0.285 56.672 56.400 -0.020 0.000 1.400 460 E CB -1.521 28.157 29.700 -0.037 0.000 0.936 460 E HN 0.855 nan 8.360 nan 0.000 0.285 467 P HA -0.264 nan 4.420 nan 0.000 0.222 467 P C 1.369 178.819 177.300 0.249 0.000 1.157 467 P CA 1.245 64.466 63.100 0.203 0.000 0.905 467 P CB 0.257 32.002 31.700 0.075 0.000 0.792 468 L N -2.099 119.348 121.223 0.374 0.000 2.095 468 L HA -0.060 4.280 4.340 0.000 0.000 0.204 468 L C 2.283 179.220 176.870 0.110 0.000 1.080 468 L CA 1.428 56.357 54.840 0.148 0.000 0.759 468 L CB -1.759 40.328 42.059 0.046 0.000 0.914 468 L HN -0.062 nan 8.230 nan 0.000 0.439 469 L N -0.538 120.752 121.223 0.112 0.000 2.042 469 L HA -0.251 4.089 4.340 0.000 0.000 0.210 469 L C 2.513 179.582 176.870 0.330 0.000 1.076 469 L CA 1.748 56.721 54.840 0.222 0.000 0.749 469 L CB -0.607 41.546 42.059 0.157 0.000 0.893 469 L HN 0.375 nan 8.230 nan 0.000 0.432 470 Q N -1.084 118.858 119.800 0.236 0.000 2.181 470 Q HA -0.214 4.127 4.340 0.000 0.000 0.205 470 Q C 2.078 178.158 176.000 0.133 0.000 0.980 470 Q CA 1.442 57.358 55.803 0.189 0.000 0.862 470 Q CB -0.079 28.743 28.738 0.141 0.000 0.905 470 Q HN 0.488 nan 8.270 nan 0.000 0.429 471 E N 0.609 120.869 120.200 0.100 0.000 2.047 471 E HA -0.125 4.225 4.350 0.000 0.000 0.191 471 E C 1.990 178.578 176.600 -0.020 0.000 0.987 471 E CA 0.864 57.287 56.400 0.039 0.000 0.799 471 E CB -0.127 29.591 29.700 0.029 0.000 0.752 471 E HN 0.391 nan 8.360 nan 0.000 0.449 472 I N -0.100 120.438 120.570 -0.054 0.000 2.127 472 I HA -0.253 3.918 4.170 0.000 0.000 0.241 472 I C 1.001 176.824 176.117 -0.490 0.000 1.075 472 I CA 1.096 62.215 61.300 -0.301 0.000 1.334 472 I CB -0.353 37.389 38.000 -0.429 0.000 1.040 472 I HN -0.015 nan 8.210 nan 0.000 0.405 473 Y N 0.000 120.332 120.300 0.054 0.000 2.660 473 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 473 Y CA 0.000 58.116 58.100 0.026 0.000 1.940 473 Y CB 0.000 38.496 38.460 0.060 0.000 1.050 473 Y HN 0.000 nan 8.280 nan 0.000 0.758