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 1dkf_1_B DATA FIRST_RESID 182 DATA SEQUENCE PEVGELIEKV RKAHQETFPA LCQLGKYTTX XXSEQRVSLD IDLWDKFSEL DATA SEQUENCE STKCIIKTVE FAKQLPGFTT LTIADQITLL KAACLDILIL RICTRYTPEQ DATA SEQUENCE DTMTFSDGLT LNRTQMHNAG FGPLTDLVFA FANQLLPLEM DDAETGLLSA DATA SEQUENCE ICLICGDRQD LEQPDRVDML QEPLLEALKV YVRKRRPSRP HMFPKMLMKI DATA SEQUENCE TDLRSISAKG AERVITLKME IPGSMPPLIQ EMLEN 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 182 P HA 0.000 nan 4.420 nan 0.000 0.216 182 P C 0.000 177.302 177.300 0.004 0.000 1.155 182 P CA 0.000 63.103 63.100 0.005 0.000 0.800 182 P CB 0.000 31.701 31.700 0.001 0.000 0.726 183 E N 0.560 120.760 120.200 0.001 0.000 2.442 183 E HA 0.065 4.415 4.350 0.000 0.000 0.195 183 E C 1.484 178.082 176.600 -0.003 0.000 1.030 183 E CA 0.566 56.965 56.400 -0.001 0.000 0.869 183 E CB 0.654 30.353 29.700 -0.002 0.000 0.857 183 E HN 0.102 nan 8.360 nan 0.000 0.505 184 V N -0.089 119.824 119.914 -0.002 0.000 2.535 184 V HA 0.038 4.158 4.120 0.000 0.000 0.246 184 V C 2.041 178.134 176.094 -0.002 0.000 1.045 184 V CA 1.942 64.239 62.300 -0.004 0.000 1.058 184 V CB -0.171 31.650 31.823 -0.002 0.000 0.689 184 V HN 0.403 nan 8.190 nan 0.000 0.461 185 G N -0.197 108.607 108.800 0.008 0.000 2.422 185 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 185 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 185 G C 1.325 176.225 174.900 -0.000 0.000 1.146 185 G CA 1.006 46.115 45.100 0.015 0.000 0.769 185 G HN 0.659 nan 8.290 nan 0.000 0.547 186 E N -0.144 120.055 120.200 -0.002 0.000 2.107 186 E HA -0.041 4.310 4.350 0.000 0.000 0.191 186 E C 2.336 178.926 176.600 -0.017 0.000 0.982 186 E CA 0.511 56.908 56.400 -0.006 0.000 0.809 186 E CB -0.163 29.534 29.700 -0.004 0.000 0.756 186 E HN 0.361 nan 8.360 nan 0.000 0.459 187 L N 1.467 122.677 121.223 -0.020 0.000 2.017 187 L HA -0.139 4.201 4.340 0.000 0.000 0.208 187 L C 2.070 178.910 176.870 -0.049 0.000 1.073 187 L CA 1.542 56.364 54.840 -0.030 0.000 0.745 187 L CB -0.281 41.763 42.059 -0.025 0.000 0.894 187 L HN 0.088 nan 8.230 nan 0.000 0.432 188 I N -0.551 119.980 120.570 -0.065 0.000 2.142 188 I HA -0.303 3.867 4.170 0.000 0.000 0.240 188 I C 2.494 178.546 176.117 -0.109 0.000 1.078 188 I CA 1.558 62.779 61.300 -0.132 0.000 1.343 188 I CB -0.334 37.557 38.000 -0.182 0.000 1.046 188 I HN 0.300 nan 8.210 nan 0.000 0.405 189 E N 1.053 121.216 120.200 -0.061 0.000 2.097 189 E HA -0.251 4.099 4.350 0.000 0.000 0.196 189 E C 2.144 178.735 176.600 -0.015 0.000 1.000 189 E CA 1.518 57.901 56.400 -0.029 0.000 0.804 189 E CB 0.028 29.724 29.700 -0.006 0.000 0.740 189 E HN 0.252 nan 8.360 nan 0.000 0.454 190 K N -0.500 119.889 120.400 -0.019 0.000 2.002 190 K HA -0.132 4.188 4.320 0.000 0.000 0.209 190 K C 2.042 178.638 176.600 -0.007 0.000 1.048 190 K CA 1.521 57.800 56.287 -0.014 0.000 0.930 190 K CB -0.148 32.337 32.500 -0.025 0.000 0.714 190 K HN 0.037 nan 8.250 nan 0.000 0.438 191 V N 1.463 121.365 119.914 -0.020 0.000 2.490 191 V HA -0.230 3.890 4.120 0.000 0.000 0.250 191 V C 2.388 178.550 176.094 0.113 0.000 1.061 191 V CA 1.671 63.982 62.300 0.018 0.000 1.064 191 V CB -0.583 31.235 31.823 -0.009 0.000 0.670 191 V HN 0.350 nan 8.190 nan 0.000 0.461 192 R N 0.736 121.262 120.500 0.044 0.000 2.075 192 R HA -0.204 4.136 4.340 0.000 0.000 0.232 192 R C 2.400 178.784 176.300 0.141 0.000 1.126 192 R CA 2.053 58.199 56.100 0.076 0.000 0.963 192 R CB -0.253 30.047 30.300 -0.000 0.000 0.858 192 R HN 0.476 nan 8.270 nan 0.000 0.435 193 K N -0.019 120.437 120.400 0.094 0.000 2.097 193 K HA -0.094 4.226 4.320 0.000 0.000 0.206 193 K C 1.970 178.649 176.600 0.131 0.000 1.049 193 K CA 1.302 57.644 56.287 0.091 0.000 0.933 193 K CB -0.146 32.385 32.500 0.052 0.000 0.717 193 K HN 0.271 nan 8.250 nan 0.000 0.442 194 A N 0.466 123.382 122.820 0.160 0.000 1.883 194 A HA -0.241 4.079 4.320 0.000 0.000 0.217 194 A C 1.973 179.825 177.584 0.446 0.000 1.186 194 A CA 2.043 54.218 52.037 0.229 0.000 0.624 194 A CB -0.916 18.131 19.000 0.079 0.000 0.822 194 A HN 0.582 nan 8.150 nan 0.000 0.444 195 H N -0.600 118.698 119.070 0.379 0.000 2.276 195 H HA -0.090 4.466 4.556 0.000 0.000 0.301 195 H C 2.200 177.604 175.328 0.128 0.000 1.073 195 H CA 2.197 58.345 56.048 0.167 0.000 1.311 195 H CB -0.353 29.449 29.762 0.068 0.000 1.379 195 H HN 0.548 nan 8.280 nan 0.000 0.494 196 Q N -0.004 119.862 119.800 0.110 0.000 2.133 196 Q HA -0.236 4.104 4.340 0.000 0.000 0.208 196 Q C 2.241 178.235 176.000 -0.009 0.000 0.991 196 Q CA 2.162 57.984 55.803 0.031 0.000 0.867 196 Q CB -0.088 28.698 28.738 0.079 0.000 0.911 196 Q HN 0.627 nan 8.270 nan 0.000 0.417 197 E N -0.959 119.264 120.200 0.039 0.000 2.274 197 E HA -0.098 4.252 4.350 0.000 0.000 0.194 197 E C 1.245 177.862 176.600 0.028 0.000 0.996 197 E CA 1.404 57.825 56.400 0.035 0.000 0.840 197 E CB 0.327 30.062 29.700 0.059 0.000 0.772 197 E HN 0.432 nan 8.360 nan 0.000 0.491 198 T N -2.466 112.106 114.554 0.029 0.000 3.085 198 T HA 0.209 4.559 4.350 0.000 0.000 0.264 198 T C -0.099 174.624 174.700 0.038 0.000 1.019 198 T CA -0.445 61.679 62.100 0.040 0.000 0.910 198 T CB 0.127 69.058 68.868 0.106 0.000 1.059 198 T HN 0.022 nan 8.240 nan 0.000 0.542 199 F N 2.752 122.528 119.950 -0.289 0.000 3.395 199 F HA 0.378 4.905 4.527 0.000 0.000 0.382 199 F C -2.805 172.834 175.800 -0.269 0.000 1.264 199 F CA -1.843 55.957 58.000 -0.334 0.000 1.277 199 F CB 1.628 40.275 39.000 -0.588 0.000 1.780 199 F HN -0.141 nan 8.300 nan 0.000 0.691 200 P HA 0.198 nan 4.420 nan 0.000 0.269 200 P C -0.780 176.330 177.300 -0.317 0.000 1.217 200 P CA -0.171 62.761 63.100 -0.280 0.000 0.783 200 P CB 0.948 32.507 31.700 -0.235 0.000 0.898 201 A N 1.962 124.703 122.820 -0.131 0.000 2.327 201 A HA 0.188 4.508 4.320 0.000 0.000 0.283 201 A C 1.327 178.867 177.584 -0.073 0.000 1.127 201 A CA -0.560 51.447 52.037 -0.051 0.000 0.810 201 A CB -0.115 18.898 19.000 0.022 0.000 1.066 201 A HN 0.588 nan 8.150 nan 0.000 0.492 202 L N 3.427 124.623 121.223 -0.045 0.000 2.010 202 L HA -0.268 4.072 4.340 0.000 0.000 0.219 202 L C 2.571 179.421 176.870 -0.034 0.000 1.077 202 L CA 3.123 57.936 54.840 -0.046 0.000 0.773 202 L CB -0.890 41.162 42.059 -0.012 0.000 0.892 202 L HN 0.943 nan 8.230 nan 0.000 0.436 203 C N -1.719 117.573 119.300 -0.014 0.000 2.443 203 C HA -0.069 4.391 4.460 0.000 0.000 0.290 203 C C 2.156 177.139 174.990 -0.013 0.000 1.476 203 C CA 0.579 59.591 59.018 -0.010 0.000 1.772 203 C CB -1.712 26.030 27.740 0.002 0.000 1.714 203 C HN 0.699 nan 8.230 nan 0.000 0.562 204 Q N -0.768 119.018 119.800 -0.023 0.000 2.317 204 Q HA 0.319 4.659 4.340 0.000 0.000 0.220 204 Q C -0.164 175.819 176.000 -0.028 0.000 0.873 204 Q CA -0.243 55.546 55.803 -0.023 0.000 0.936 204 Q CB 0.345 29.066 28.738 -0.028 0.000 1.105 204 Q HN 0.438 nan 8.270 nan 0.000 0.520 205 L N 0.799 121.999 121.223 -0.038 0.000 2.331 205 L HA 0.320 4.660 4.340 0.000 0.000 0.278 205 L C 0.622 177.489 176.870 -0.004 0.000 1.106 205 L CA 0.231 55.053 54.840 -0.030 0.000 0.824 205 L CB 0.854 42.880 42.059 -0.054 0.000 1.142 205 L HN -0.025 nan 8.230 nan 0.000 0.443 206 G N 3.449 112.261 108.800 0.019 0.000 2.333 206 G HA2 0.419 4.379 3.960 0.000 0.000 0.290 206 G HA3 0.419 4.379 3.960 0.000 0.000 0.290 206 G C 0.016 174.962 174.900 0.077 0.000 1.150 206 G CA -0.447 44.677 45.100 0.040 0.000 0.895 206 G HN 0.556 nan 8.290 nan 0.000 0.444 207 K N 0.498 120.936 120.400 0.062 0.000 2.098 207 K HA 0.641 4.961 4.320 0.000 0.000 0.244 207 K C -0.619 176.079 176.600 0.164 0.000 1.014 207 K CA -0.393 55.930 56.287 0.059 0.000 0.917 207 K CB 1.215 33.715 32.500 -0.000 0.000 1.072 207 K HN 0.727 nan 8.250 nan 0.000 0.477 208 Y N -3.217 117.092 120.300 0.015 0.000 2.677 208 Y HA 0.524 5.074 4.550 -0.000 0.000 0.334 208 Y C -0.996 174.914 175.900 0.018 0.000 1.196 208 Y CA -1.136 56.971 58.100 0.010 0.000 1.059 208 Y CB 0.851 39.313 38.460 0.003 0.000 1.315 208 Y HN 0.705 nan 8.280 nan 0.000 0.455 209 T N -2.072 112.580 114.554 0.164 0.000 2.693 209 T HA 0.758 5.108 4.350 0.000 0.000 0.278 209 T C -0.173 174.594 174.700 0.112 0.000 0.994 209 T CA -0.300 61.822 62.100 0.037 0.000 1.033 209 T CB 1.055 69.937 68.868 0.023 0.000 1.342 209 T HN 1.351 nan 8.240 nan 0.000 0.538 215 E N 1.337 121.533 120.200 -0.008 0.000 2.320 215 E HA 0.714 5.064 4.350 0.000 0.000 0.264 215 E C -1.115 175.471 176.600 -0.024 0.000 0.923 215 E CA -0.514 55.880 56.400 -0.010 0.000 0.796 215 E CB 1.249 30.947 29.700 -0.003 0.000 1.262 215 E HN 0.604 nan 8.360 nan 0.000 0.428 216 Q N 1.039 120.821 119.800 -0.030 0.000 2.615 216 Q HA 0.546 4.886 4.340 0.000 0.000 0.298 216 Q C -0.654 175.301 176.000 -0.075 0.000 1.023 216 Q CA -1.204 54.565 55.803 -0.055 0.000 0.768 216 Q CB 0.949 29.657 28.738 -0.049 0.000 1.500 216 Q HN 0.308 nan 8.270 nan 0.000 0.441 217 R N 0.862 121.275 120.500 -0.145 0.000 2.484 217 R HA 0.247 4.587 4.340 0.000 0.000 0.293 217 R C 0.075 176.318 176.300 -0.095 0.000 1.023 217 R CA 0.248 56.199 56.100 -0.248 0.000 1.037 217 R CB 0.250 30.278 30.300 -0.453 0.000 0.951 217 R HN 0.548 nan 8.270 nan 0.000 0.418 218 V N -1.135 118.795 119.914 0.026 0.000 3.130 218 V HA 0.282 4.402 4.120 0.000 0.000 0.310 218 V C 1.412 177.611 176.094 0.174 0.000 1.158 218 V CA -0.391 61.956 62.300 0.078 0.000 1.029 218 V CB 1.864 33.718 31.823 0.052 0.000 1.057 218 V HN 0.800 nan 8.190 nan 0.000 0.436 219 S N 2.190 117.954 115.700 0.106 0.000 2.368 219 S HA -0.102 4.369 4.470 0.000 0.000 0.226 219 S C 0.364 174.995 174.600 0.052 0.000 1.044 219 S CA 2.333 60.581 58.200 0.081 0.000 1.062 219 S CB -0.508 62.709 63.200 0.028 0.000 0.931 219 S HN 1.651 nan 8.310 nan 0.000 0.440 220 L N -0.334 120.916 121.223 0.045 0.000 2.612 220 L HA 0.512 4.852 4.340 0.000 0.000 0.256 220 L C -2.309 174.597 176.870 0.061 0.000 0.949 220 L CA -0.290 54.571 54.840 0.036 0.000 0.867 220 L CB 2.194 44.235 42.059 -0.029 0.000 1.417 220 L HN 0.115 nan 8.230 nan 0.000 0.414 221 D N 3.797 124.254 120.400 0.095 0.000 2.477 221 D HA 0.154 4.794 4.640 0.000 0.000 0.239 221 D C 1.087 177.479 176.300 0.154 0.000 1.102 221 D CA -0.294 53.765 54.000 0.098 0.000 0.901 221 D CB 1.016 41.866 40.800 0.084 0.000 1.026 221 D HN 0.609 nan 8.370 nan 0.000 0.515 222 I N 3.094 123.746 120.570 0.137 0.000 2.236 222 I HA -0.280 3.890 4.170 0.000 0.000 0.249 222 I C 1.286 177.540 176.117 0.228 0.000 1.102 222 I CA 1.687 63.107 61.300 0.200 0.000 1.365 222 I CB 0.157 38.229 38.000 0.119 0.000 1.051 222 I HN 0.278 nan 8.210 nan 0.000 0.420 223 D N -0.292 120.191 120.400 0.140 0.000 2.224 223 D HA -0.085 4.555 4.640 0.000 0.000 0.205 223 D C 2.299 178.653 176.300 0.090 0.000 0.965 223 D CA 0.948 55.010 54.000 0.102 0.000 0.852 223 D CB -0.089 40.750 40.800 0.065 0.000 0.947 223 D HN 0.366 nan 8.370 nan 0.000 0.494 224 L N -0.065 121.221 121.223 0.105 0.000 2.068 224 L HA -0.065 4.275 4.340 0.000 0.000 0.204 224 L C 2.407 179.343 176.870 0.109 0.000 1.076 224 L CA 0.610 55.490 54.840 0.066 0.000 0.753 224 L CB -0.163 41.926 42.059 0.051 0.000 0.910 224 L HN 0.262 nan 8.230 nan 0.000 0.439 225 W N 1.439 122.778 121.300 0.064 0.000 2.350 225 W HA -0.252 4.408 4.660 0.000 0.000 0.289 225 W C 1.642 178.247 176.519 0.143 0.000 1.215 225 W CA 1.619 59.053 57.345 0.148 0.000 1.236 225 W CB -0.141 29.388 29.460 0.115 0.000 1.130 225 W HN 0.285 nan 8.180 nan 0.000 0.541 226 D N 0.330 120.715 120.400 -0.025 0.000 2.149 226 D HA -0.127 4.513 4.640 0.000 0.000 0.201 226 D C 2.040 178.223 176.300 -0.196 0.000 0.972 226 D CA 1.406 55.334 54.000 -0.121 0.000 0.835 226 D CB -0.174 40.648 40.800 0.037 0.000 0.966 226 D HN 0.247 nan 8.370 nan 0.000 0.476 227 K N -0.355 119.963 120.400 -0.137 0.000 2.062 227 K HA -0.074 4.246 4.320 0.000 0.000 0.205 227 K C 2.005 178.459 176.600 -0.243 0.000 1.051 227 K CA 0.411 56.603 56.287 -0.158 0.000 0.941 227 K CB -0.171 32.254 32.500 -0.125 0.000 0.719 227 K HN 0.048 nan 8.250 nan 0.000 0.440 228 F N 1.467 121.156 119.950 -0.436 0.000 2.134 228 F HA -0.191 4.336 4.527 0.000 0.000 0.299 228 F C 2.444 177.953 175.800 -0.484 0.000 1.097 228 F CA 1.444 59.162 58.000 -0.470 0.000 1.264 228 F CB -0.607 38.177 39.000 -0.359 0.000 1.001 228 F HN -0.108 nan 8.300 nan 0.000 0.479 229 S N -0.305 114.868 115.700 -0.878 0.000 2.399 229 S HA -0.185 4.285 4.470 0.000 0.000 0.231 229 S C 2.119 176.409 174.600 -0.517 0.000 1.022 229 S CA 1.335 58.963 58.200 -0.954 0.000 0.983 229 S CB -0.520 62.043 63.200 -1.061 0.000 0.803 229 S HN 0.561 nan 8.310 nan 0.000 0.480 230 E N 0.606 120.577 120.200 -0.382 0.000 2.006 230 E HA -0.080 4.270 4.350 0.000 0.000 0.192 230 E C 2.169 178.646 176.600 -0.206 0.000 0.993 230 E CA 1.200 57.463 56.400 -0.228 0.000 0.808 230 E CB -0.382 29.218 29.700 -0.167 0.000 0.764 230 E HN 0.472 nan 8.360 nan 0.000 0.449 231 L N 0.844 121.935 121.223 -0.220 0.000 2.089 231 L HA -0.257 4.083 4.340 0.000 0.000 0.213 231 L C 2.667 179.473 176.870 -0.107 0.000 1.079 231 L CA 1.034 55.797 54.840 -0.128 0.000 0.758 231 L CB -0.368 41.605 42.059 -0.143 0.000 0.891 231 L HN 0.077 nan 8.230 nan 0.000 0.433 232 S N -0.945 114.593 115.700 -0.271 0.000 2.348 232 S HA -0.200 4.270 4.470 0.000 0.000 0.221 232 S C 1.979 176.492 174.600 -0.144 0.000 1.033 232 S CA 1.881 59.930 58.200 -0.251 0.000 1.010 232 S CB -0.361 62.538 63.200 -0.501 0.000 0.891 232 S HN 0.448 nan 8.310 nan 0.000 0.442 233 T N 2.001 116.458 114.554 -0.162 0.000 2.653 233 T HA -0.192 4.158 4.350 0.000 0.000 0.268 233 T C 1.844 176.515 174.700 -0.049 0.000 1.035 233 T CA 1.767 63.813 62.100 -0.091 0.000 1.154 233 T CB -0.329 68.487 68.868 -0.087 0.000 0.862 233 T HN 0.310 nan 8.240 nan 0.000 0.441 234 K N -0.046 120.326 120.400 -0.047 0.000 2.063 234 K HA -0.049 4.271 4.320 0.000 0.000 0.208 234 K C 2.589 179.195 176.600 0.011 0.000 1.048 234 K CA 1.136 57.415 56.287 -0.014 0.000 0.928 234 K CB -0.598 31.895 32.500 -0.011 0.000 0.713 234 K HN 0.334 nan 8.250 nan 0.000 0.442 235 C N 0.312 119.624 119.300 0.021 0.000 2.435 235 C HA -0.019 4.441 4.460 0.000 0.000 0.279 235 C C 2.310 177.317 174.990 0.028 0.000 1.321 235 C CA 0.339 59.389 59.018 0.055 0.000 1.752 235 C CB -0.766 27.029 27.740 0.091 0.000 1.959 235 C HN 0.403 nan 8.230 nan 0.000 0.500 236 I N 0.539 121.112 120.570 0.005 0.000 2.252 236 I HA -0.154 4.016 4.170 0.000 0.000 0.245 236 I C 2.208 178.336 176.117 0.019 0.000 1.102 236 I CA 1.630 62.933 61.300 0.005 0.000 1.385 236 I CB -0.281 37.716 38.000 -0.005 0.000 1.064 236 I HN 0.286 nan 8.210 nan 0.000 0.414 237 I N 0.103 120.684 120.570 0.018 0.000 2.226 237 I HA -0.299 3.871 4.170 0.000 0.000 0.245 237 I C 2.403 178.544 176.117 0.040 0.000 1.100 237 I CA 1.224 62.540 61.300 0.026 0.000 1.374 237 I CB -0.393 37.618 38.000 0.018 0.000 1.057 237 I HN 0.127 nan 8.210 nan 0.000 0.413 238 K N 0.184 120.610 120.400 0.044 0.000 2.097 238 K HA -0.098 4.222 4.320 0.000 0.000 0.205 238 K C 2.125 178.772 176.600 0.079 0.000 1.050 238 K CA 1.494 57.817 56.287 0.060 0.000 0.938 238 K CB -0.587 31.952 32.500 0.065 0.000 0.718 238 K HN 0.315 nan 8.250 nan 0.000 0.442 239 T N 1.392 115.978 114.554 0.053 0.000 2.746 239 T HA -0.080 4.270 4.350 0.000 0.000 0.267 239 T C 2.059 176.824 174.700 0.108 0.000 1.039 239 T CA 1.013 63.150 62.100 0.061 0.000 1.142 239 T CB -0.117 68.754 68.868 0.005 0.000 0.866 239 T HN -0.089 nan 8.240 nan 0.000 0.444 240 V N 1.811 121.764 119.914 0.064 0.000 2.407 240 V HA -0.167 3.953 4.120 0.000 0.000 0.248 240 V C 2.412 178.535 176.094 0.048 0.000 1.055 240 V CA 1.665 63.994 62.300 0.048 0.000 1.049 240 V CB -0.581 31.277 31.823 0.058 0.000 0.662 240 V HN 0.610 nan 8.190 nan 0.000 0.455 241 E N -0.463 119.781 120.200 0.073 0.000 2.150 241 E HA -0.226 4.124 4.350 0.000 0.000 0.193 241 E C 2.044 178.692 176.600 0.079 0.000 0.985 241 E CA 1.417 57.858 56.400 0.070 0.000 0.814 241 E CB -0.277 29.466 29.700 0.072 0.000 0.752 241 E HN 0.690 nan 8.360 nan 0.000 0.466 242 F N 2.086 122.005 119.950 -0.052 0.000 2.075 242 F HA -0.182 4.345 4.527 0.000 0.000 0.297 242 F C 2.399 178.115 175.800 -0.140 0.000 1.113 242 F CA 1.514 59.475 58.000 -0.066 0.000 1.218 242 F CB -0.197 38.770 39.000 -0.055 0.000 0.984 242 F HN -0.032 nan 8.300 nan 0.000 0.472 243 A N 0.491 123.121 122.820 -0.317 0.000 1.908 243 A HA -0.256 4.064 4.320 0.000 0.000 0.218 243 A C 2.209 179.440 177.584 -0.588 0.000 1.181 243 A CA 2.076 53.634 52.037 -0.798 0.000 0.627 243 A CB -0.850 17.523 19.000 -1.045 0.000 0.818 243 A HN 0.514 nan 8.150 nan 0.000 0.445 244 K N -0.998 119.297 120.400 -0.175 0.000 2.209 244 K HA -0.138 4.182 4.320 0.000 0.000 0.204 244 K C 2.070 178.665 176.600 -0.008 0.000 1.048 244 K CA 1.252 57.586 56.287 0.078 0.000 0.940 244 K CB -0.056 32.497 32.500 0.090 0.000 0.729 244 K HN 0.357 nan 8.250 nan 0.000 0.451 245 Q N 0.382 120.107 119.800 -0.125 0.000 2.297 245 Q HA 0.039 4.379 4.340 0.000 0.000 0.204 245 Q C 0.336 176.229 176.000 -0.179 0.000 0.962 245 Q CA 0.618 56.346 55.803 -0.125 0.000 0.879 245 Q CB -0.088 28.578 28.738 -0.119 0.000 0.947 245 Q HN 0.297 nan 8.270 nan 0.000 0.462 246 L N 3.897 124.942 121.223 -0.297 0.000 2.462 246 L HA 0.102 4.442 4.340 0.000 0.000 0.272 246 L C -1.885 174.952 176.870 -0.056 0.000 1.166 246 L CA -1.614 53.074 54.840 -0.252 0.000 0.880 246 L CB -0.042 41.787 42.059 -0.382 0.000 1.142 246 L HN -0.079 nan 8.230 nan 0.000 0.473 247 P HA -0.061 nan 4.420 nan 0.000 0.255 247 P C 0.926 178.240 177.300 0.023 0.000 1.173 247 P CA 0.976 64.071 63.100 -0.008 0.000 0.780 247 P CB 0.563 32.252 31.700 -0.019 0.000 0.758 248 G N 3.304 112.123 108.800 0.031 0.000 2.195 248 G HA2 -0.383 3.577 3.960 0.000 0.000 0.246 248 G HA3 -0.383 3.577 3.960 0.000 0.000 0.246 248 G C 0.610 175.531 174.900 0.037 0.000 0.984 248 G CA 0.169 45.283 45.100 0.024 0.000 0.633 248 G HN 0.453 nan 8.290 nan 0.000 0.525 249 F N 2.909 122.825 119.950 -0.056 0.000 2.069 249 F HA -0.093 4.435 4.527 0.000 0.000 0.298 249 F C 2.916 178.694 175.800 -0.037 0.000 1.113 249 F CA 3.178 61.146 58.000 -0.053 0.000 1.214 249 F CB -0.677 38.276 39.000 -0.079 0.000 0.978 249 F HN 0.290 nan 8.300 nan 0.000 0.474 250 T N -2.530 111.999 114.554 -0.040 0.000 2.803 250 T HA -0.215 4.135 4.350 0.000 0.000 0.269 250 T C 1.707 176.320 174.700 -0.144 0.000 1.052 250 T CA 1.460 63.496 62.100 -0.106 0.000 1.136 250 T CB -1.587 67.288 68.868 0.012 0.000 0.864 250 T HN 0.452 nan 8.240 nan 0.000 0.467 251 T N -0.003 114.488 114.554 -0.106 0.000 3.565 251 T HA 0.442 4.792 4.350 0.000 0.000 0.248 251 T C 0.085 174.713 174.700 -0.120 0.000 1.033 251 T CA -0.436 61.611 62.100 -0.088 0.000 0.952 251 T CB -1.038 67.800 68.868 -0.050 0.000 1.072 251 T HN 0.351 nan 8.240 nan 0.000 0.609 252 L N 1.649 122.754 121.223 -0.198 0.000 2.341 252 L HA 0.511 4.851 4.340 0.000 0.000 0.267 252 L C 0.702 177.461 176.870 -0.185 0.000 1.009 252 L CA -1.131 53.586 54.840 -0.206 0.000 0.819 252 L CB 2.162 44.027 42.059 -0.323 0.000 1.323 252 L HN 0.327 nan 8.230 nan 0.000 0.425 253 T N 0.065 114.541 114.554 -0.130 0.000 2.905 253 T HA -0.047 4.303 4.350 0.000 0.000 0.299 253 T C 1.235 175.863 174.700 -0.120 0.000 1.024 253 T CA 0.001 62.041 62.100 -0.100 0.000 1.151 253 T CB 0.294 69.121 68.868 -0.069 0.000 0.987 253 T HN 0.453 nan 8.240 nan 0.000 0.535 254 I N 3.846 124.360 120.570 -0.094 0.000 2.399 254 I HA -0.119 4.052 4.170 0.000 0.000 0.254 254 I C 2.586 178.667 176.117 -0.060 0.000 1.146 254 I CA 1.992 63.243 61.300 -0.082 0.000 1.412 254 I CB -0.688 37.284 38.000 -0.047 0.000 1.076 254 I HN 0.954 nan 8.210 nan 0.000 0.432 255 A N -0.339 122.451 122.820 -0.049 0.000 1.898 255 A HA -0.204 4.116 4.320 0.000 0.000 0.216 255 A C 2.019 179.583 177.584 -0.033 0.000 1.181 255 A CA 1.940 53.959 52.037 -0.030 0.000 0.620 255 A CB -0.635 18.350 19.000 -0.024 0.000 0.819 255 A HN 0.357 nan 8.150 nan 0.000 0.442 256 D N -0.328 120.037 120.400 -0.058 0.000 2.117 256 D HA -0.139 4.501 4.640 0.000 0.000 0.197 256 D C 2.228 178.486 176.300 -0.070 0.000 0.987 256 D CA 1.358 55.322 54.000 -0.060 0.000 0.829 256 D CB -0.407 40.340 40.800 -0.088 0.000 0.961 256 D HN 0.584 nan 8.370 nan 0.000 0.460 257 Q N 0.077 119.784 119.800 -0.156 0.000 2.030 257 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 257 Q C 2.507 178.557 176.000 0.083 0.000 0.986 257 Q CA 0.943 56.636 55.803 -0.184 0.000 0.843 257 Q CB -0.156 28.402 28.738 -0.300 0.000 0.904 257 Q HN 0.352 nan 8.270 nan 0.000 0.420 258 I N 0.376 120.971 120.570 0.042 0.000 2.163 258 I HA -0.306 3.864 4.170 0.000 0.000 0.243 258 I C 2.289 178.447 176.117 0.068 0.000 1.085 258 I CA 1.381 62.720 61.300 0.066 0.000 1.347 258 I CB -0.475 37.545 38.000 0.033 0.000 1.044 258 I HN 0.278 nan 8.210 nan 0.000 0.408 259 T N 1.403 115.984 114.554 0.045 0.000 2.684 259 T HA -0.174 4.176 4.350 0.000 0.000 0.267 259 T C 1.926 176.664 174.700 0.064 0.000 1.036 259 T CA 1.368 63.493 62.100 0.042 0.000 1.148 259 T CB -0.380 68.502 68.868 0.024 0.000 0.863 259 T HN 0.244 nan 8.240 nan 0.000 0.436 260 L N 0.195 121.476 121.223 0.097 0.000 2.056 260 L HA -0.010 4.330 4.340 0.000 0.000 0.207 260 L C 2.555 179.500 176.870 0.126 0.000 1.078 260 L CA 1.024 55.940 54.840 0.127 0.000 0.749 260 L CB -0.547 41.640 42.059 0.213 0.000 0.901 260 L HN 0.239 nan 8.230 nan 0.000 0.433 261 L N -0.349 120.970 121.223 0.160 0.000 2.056 261 L HA -0.216 4.124 4.340 0.000 0.000 0.207 261 L C 2.626 179.537 176.870 0.068 0.000 1.078 261 L CA 1.409 56.318 54.840 0.116 0.000 0.749 261 L CB -0.287 41.863 42.059 0.151 0.000 0.901 261 L HN 0.237 nan 8.230 nan 0.000 0.433 262 K N -0.268 120.170 120.400 0.063 0.000 2.057 262 K HA -0.116 4.204 4.320 0.000 0.000 0.206 262 K C 2.127 178.745 176.600 0.030 0.000 1.050 262 K CA 1.319 57.630 56.287 0.041 0.000 0.935 262 K CB -0.170 32.352 32.500 0.037 0.000 0.715 262 K HN 0.266 nan 8.250 nan 0.000 0.439 263 A N 0.712 123.552 122.820 0.033 0.000 1.968 263 A HA 0.012 4.332 4.320 0.000 0.000 0.217 263 A C 2.014 179.605 177.584 0.012 0.000 1.169 263 A CA 1.652 53.702 52.037 0.021 0.000 0.638 263 A CB -0.217 18.798 19.000 0.025 0.000 0.812 263 A HN 0.301 nan 8.150 nan 0.000 0.446 264 A N -2.312 120.519 122.820 0.019 0.000 2.390 264 A HA 0.294 4.614 4.320 0.000 0.000 0.232 264 A C 1.744 179.323 177.584 -0.008 0.000 1.233 264 A CA 0.559 52.598 52.037 0.004 0.000 0.907 264 A CB -0.879 18.130 19.000 0.015 0.000 0.967 264 A HN 0.458 nan 8.150 nan 0.000 0.512 265 C N -0.845 118.454 119.300 -0.001 0.000 2.413 265 C HA -0.129 4.331 4.460 0.000 0.000 0.278 265 C C 2.499 177.474 174.990 -0.024 0.000 1.224 265 C CA 1.401 60.414 59.018 -0.009 0.000 1.732 265 C CB -1.181 26.561 27.740 0.004 0.000 2.050 265 C HN 0.685 nan 8.230 nan 0.000 0.463 266 L N 0.415 121.625 121.223 -0.023 0.000 2.042 266 L HA -0.195 4.145 4.340 0.000 0.000 0.210 266 L C 2.417 179.249 176.870 -0.064 0.000 1.076 266 L CA 1.802 56.622 54.840 -0.033 0.000 0.749 266 L CB -0.795 41.245 42.059 -0.032 0.000 0.893 266 L HN 0.481 nan 8.230 nan 0.000 0.432 267 D N 0.149 120.507 120.400 -0.070 0.000 2.126 267 D HA -0.255 4.385 4.640 0.000 0.000 0.190 267 D C 2.105 178.347 176.300 -0.098 0.000 1.001 267 D CA 1.830 55.773 54.000 -0.095 0.000 0.841 267 D CB -0.183 40.576 40.800 -0.069 0.000 0.949 267 D HN 0.381 nan 8.370 nan 0.000 0.446 268 I N 0.276 120.795 120.570 -0.084 0.000 2.315 268 I HA -0.227 3.943 4.170 0.000 0.000 0.248 268 I C 2.247 178.279 176.117 -0.141 0.000 1.117 268 I CA 0.329 61.557 61.300 -0.120 0.000 1.404 268 I CB -0.001 37.931 38.000 -0.115 0.000 1.071 268 I HN -0.041 nan 8.210 nan 0.000 0.419 269 L N 0.322 121.493 121.223 -0.088 0.000 2.027 269 L HA -0.173 4.167 4.340 0.000 0.000 0.206 269 L C 2.354 179.205 176.870 -0.032 0.000 1.074 269 L CA 1.849 56.659 54.840 -0.049 0.000 0.745 269 L CB -0.638 41.422 42.059 0.001 0.000 0.898 269 L HN 0.160 nan 8.230 nan 0.000 0.433 270 I N -1.125 119.415 120.570 -0.049 0.000 2.286 270 I HA -0.296 3.874 4.170 0.000 0.000 0.248 270 I C 2.384 178.482 176.117 -0.031 0.000 1.115 270 I CA 1.043 62.307 61.300 -0.060 0.000 1.392 270 I CB -0.376 37.516 38.000 -0.179 0.000 1.065 270 I HN 0.266 nan 8.210 nan 0.000 0.418 271 L N 0.934 122.126 121.223 -0.052 0.000 2.109 271 L HA -0.112 4.228 4.340 0.000 0.000 0.207 271 L C 2.591 179.416 176.870 -0.075 0.000 1.086 271 L CA 1.603 56.456 54.840 0.021 0.000 0.760 271 L CB -0.571 41.472 42.059 -0.027 0.000 0.910 271 L HN 0.026 nan 8.230 nan 0.000 0.437 272 R N -0.671 119.699 120.500 -0.216 0.000 2.061 272 R HA -0.136 4.204 4.340 0.000 0.000 0.230 272 R C 2.237 178.501 176.300 -0.059 0.000 1.140 272 R CA 1.747 57.563 56.100 -0.473 0.000 0.940 272 R CB -0.697 29.142 30.300 -0.768 0.000 0.839 272 R HN 0.340 nan 8.270 nan 0.000 0.429 273 I N 0.754 121.347 120.570 0.039 0.000 2.264 273 I HA -0.288 3.882 4.170 0.000 0.000 0.248 273 I C 1.799 177.939 176.117 0.038 0.000 1.111 273 I CA 1.277 62.614 61.300 0.061 0.000 1.382 273 I CB -0.221 37.803 38.000 0.040 0.000 1.060 273 I HN 0.228 nan 8.210 nan 0.000 0.418 274 C N 0.241 119.569 119.300 0.047 0.000 2.437 274 C HA -0.058 4.402 4.460 0.000 0.000 0.283 274 C C 2.415 177.430 174.990 0.041 0.000 1.424 274 C CA 1.271 60.305 59.018 0.026 0.000 1.782 274 C CB -1.914 25.900 27.740 0.124 0.000 1.833 274 C HN 0.689 nan 8.230 nan 0.000 0.532 275 T N -2.586 112.012 114.554 0.073 0.000 3.219 275 T HA 0.111 4.461 4.350 0.000 0.000 0.249 275 T C 1.086 175.876 174.700 0.151 0.000 1.099 275 T CA 0.415 62.575 62.100 0.099 0.000 0.988 275 T CB -0.251 68.679 68.868 0.104 0.000 0.999 275 T HN 0.398 nan 8.240 nan 0.000 0.550 276 R N 0.460 121.037 120.500 0.128 0.000 2.662 276 R HA 0.238 4.579 4.340 0.000 0.000 0.396 276 R C -1.115 175.211 176.300 0.043 0.000 1.096 276 R CA -0.467 55.673 56.100 0.067 0.000 1.081 276 R CB 0.002 30.310 30.300 0.013 0.000 1.382 276 R HN 0.519 nan 8.270 nan 0.000 0.580 277 Y N 0.831 121.086 120.300 -0.074 0.000 2.327 277 Y HA 0.226 4.776 4.550 0.000 0.000 0.336 277 Y C -0.322 175.550 175.900 -0.047 0.000 1.035 277 Y CA -0.084 57.958 58.100 -0.097 0.000 1.165 277 Y CB 1.322 39.698 38.460 -0.139 0.000 1.181 277 Y HN -0.155 nan 8.280 nan 0.000 0.494 278 T N 9.855 124.043 114.554 -0.610 0.000 2.874 278 T HA 0.191 4.541 4.350 0.000 0.000 0.321 278 T C -1.900 172.331 174.700 -0.781 0.000 1.075 278 T CA -1.308 60.502 62.100 -0.484 0.000 0.966 278 T CB 1.135 69.851 68.868 -0.252 0.000 1.001 278 T HN 0.544 nan 8.240 nan 0.000 0.476 279 P HA -0.114 nan 4.420 nan 0.000 0.217 279 P C 0.926 178.131 177.300 -0.158 0.000 1.150 279 P CA 1.166 64.041 63.100 -0.376 0.000 0.832 279 P CB 0.453 32.142 31.700 -0.018 0.000 0.787 280 E N -0.154 119.969 120.200 -0.128 0.000 2.153 280 E HA -0.173 4.177 4.350 0.000 0.000 0.194 280 E C 2.043 178.607 176.600 -0.059 0.000 0.988 280 E CA 1.134 57.496 56.400 -0.064 0.000 0.811 280 E CB -0.628 29.041 29.700 -0.052 0.000 0.746 280 E HN 0.244 nan 8.360 nan 0.000 0.466 281 Q N -0.157 119.584 119.800 -0.098 0.000 2.352 281 Q HA 0.074 4.415 4.340 0.000 0.000 0.212 281 Q C -0.399 175.579 176.000 -0.036 0.000 0.888 281 Q CA 0.372 56.138 55.803 -0.062 0.000 0.934 281 Q CB 0.594 29.291 28.738 -0.068 0.000 1.093 281 Q HN 0.110 nan 8.270 nan 0.000 0.523 282 D N 0.318 120.667 120.400 -0.085 0.000 2.699 282 D HA -0.152 4.489 4.640 0.000 0.000 0.239 282 D C -0.879 175.568 176.300 0.246 0.000 1.136 282 D CA 1.284 55.346 54.000 0.105 0.000 0.668 282 D CB -0.898 40.019 40.800 0.196 0.000 1.060 282 D HN 0.365 nan 8.370 nan 0.000 0.429 283 T N -2.800 111.759 114.554 0.008 0.000 2.926 283 T HA 0.764 5.114 4.350 0.000 0.000 0.289 283 T C 0.033 174.773 174.700 0.067 0.000 1.054 283 T CA -1.059 61.112 62.100 0.118 0.000 1.015 283 T CB 1.832 70.714 68.868 0.023 0.000 1.167 283 T HN 0.099 nan 8.240 nan 0.000 0.526 284 M N 1.582 121.228 119.600 0.076 0.000 2.326 284 M HA 0.508 4.988 4.480 0.000 0.000 0.306 284 M C -0.933 175.293 176.300 -0.123 0.000 1.054 284 M CA -0.135 55.135 55.300 -0.050 0.000 0.922 284 M CB 2.465 34.981 32.600 -0.140 0.000 1.632 284 M HN 0.858 nan 8.290 nan 0.000 0.436 285 T N 3.709 118.163 114.554 -0.167 0.000 2.859 285 T HA 0.629 4.979 4.350 0.000 0.000 0.281 285 T C -0.632 173.907 174.700 -0.267 0.000 1.005 285 T CA -0.350 61.669 62.100 -0.134 0.000 1.025 285 T CB 0.614 69.432 68.868 -0.084 0.000 0.977 285 T HN 0.274 nan 8.240 nan 0.000 0.458 286 F N 0.522 120.426 119.950 -0.077 0.000 2.375 286 F HA 0.325 4.853 4.527 0.000 0.000 0.317 286 F C 2.047 177.772 175.800 -0.126 0.000 1.124 286 F CA -0.681 57.283 58.000 -0.060 0.000 1.050 286 F CB 0.613 39.591 39.000 -0.037 0.000 1.314 286 F HN 0.482 nan 8.300 nan 0.000 0.511 287 S N -0.092 115.644 115.700 0.060 0.000 2.507 287 S HA -0.143 4.328 4.470 0.000 0.000 0.235 287 S C 1.261 175.848 174.600 -0.021 0.000 0.988 287 S CA 1.244 59.382 58.200 -0.103 0.000 0.944 287 S CB -0.446 62.696 63.200 -0.097 0.000 0.762 287 S HN 0.703 nan 8.310 nan 0.000 0.526 288 D N -0.878 119.569 120.400 0.077 0.000 2.369 288 D HA 0.219 4.859 4.640 0.000 0.000 0.211 288 D C 1.223 177.641 176.300 0.197 0.000 1.077 288 D CA 0.843 54.914 54.000 0.118 0.000 0.842 288 D CB 0.021 40.910 40.800 0.149 0.000 0.947 288 D HN 0.367 nan 8.370 nan 0.000 0.509 289 G N 0.600 109.461 108.800 0.102 0.000 2.238 289 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 289 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 289 G C 0.056 174.825 174.900 -0.219 0.000 0.996 289 G CA -0.050 45.078 45.100 0.047 0.000 0.632 289 G HN 0.409 nan 8.290 nan 0.000 0.503 290 L N 3.280 124.257 121.223 -0.410 0.000 2.660 290 L HA 0.490 4.830 4.340 0.000 0.000 0.272 290 L C 0.178 176.969 176.870 -0.131 0.000 1.194 290 L CA 1.117 55.535 54.840 -0.702 0.000 0.945 290 L CB 0.142 41.918 42.059 -0.471 0.000 1.212 290 L HN 0.169 nan 8.230 nan 0.000 0.490 291 T N 6.881 121.306 114.554 -0.214 0.000 2.788 291 T HA 0.537 4.887 4.350 0.000 0.000 0.296 291 T C -0.444 174.262 174.700 0.010 0.000 1.009 291 T CA -0.441 61.640 62.100 -0.032 0.000 0.949 291 T CB 0.704 69.535 68.868 -0.061 0.000 0.946 291 T HN 0.259 nan 8.240 nan 0.000 0.453 292 L N 4.509 125.797 121.223 0.108 0.000 2.331 292 L HA 0.579 4.919 4.340 0.000 0.000 0.275 292 L C 0.491 177.430 176.870 0.116 0.000 1.022 292 L CA -0.835 54.062 54.840 0.096 0.000 0.812 292 L CB 1.472 43.614 42.059 0.137 0.000 1.257 292 L HN 0.670 nan 8.230 nan 0.000 0.435 293 N N 1.315 120.067 118.700 0.087 0.000 2.491 293 N HA 0.304 5.044 4.740 0.000 0.000 0.279 293 N C 0.832 176.396 175.510 0.090 0.000 1.236 293 N CA -0.569 52.547 53.050 0.111 0.000 0.982 293 N CB 0.558 39.071 38.487 0.043 0.000 1.194 293 N HN 0.478 nan 8.380 nan 0.000 0.582 294 R N -0.705 119.775 120.500 -0.034 0.000 2.115 294 R HA -0.158 4.182 4.340 0.000 0.000 0.239 294 R C 1.411 177.593 176.300 -0.196 0.000 1.133 294 R CA 2.637 58.488 56.100 -0.414 0.000 0.935 294 R CB -0.821 29.097 30.300 -0.637 0.000 0.853 294 R HN 0.758 nan 8.270 nan 0.000 0.433 295 T N 0.798 115.280 114.554 -0.120 0.000 2.720 295 T HA -0.203 4.147 4.350 0.000 0.000 0.268 295 T C 1.791 176.492 174.700 0.001 0.000 1.037 295 T CA 1.739 63.796 62.100 -0.071 0.000 1.144 295 T CB -0.175 68.647 68.868 -0.077 0.000 0.864 295 T HN 0.440 nan 8.240 nan 0.000 0.444 296 Q N -0.126 119.668 119.800 -0.010 0.000 2.079 296 Q HA 0.008 4.348 4.340 0.000 0.000 0.200 296 Q C 2.445 178.412 176.000 -0.056 0.000 0.974 296 Q CA 1.012 56.809 55.803 -0.009 0.000 0.840 296 Q CB -0.181 28.554 28.738 -0.005 0.000 0.898 296 Q HN 0.371 nan 8.270 nan 0.000 0.430 297 M N -0.081 119.470 119.600 -0.083 0.000 2.117 297 M HA -0.181 4.299 4.480 0.000 0.000 0.262 297 M C 2.170 178.308 176.300 -0.271 0.000 1.065 297 M CA 1.575 56.692 55.300 -0.305 0.000 1.114 297 M CB -1.209 31.276 32.600 -0.192 0.000 1.361 297 M HN 0.355 nan 8.290 nan 0.000 0.408 298 H N 0.775 119.771 119.070 -0.123 0.000 2.293 298 H HA -0.106 4.450 4.556 0.000 0.000 0.300 298 H C 1.445 176.772 175.328 -0.002 0.000 1.082 298 H CA 2.099 58.146 56.048 -0.002 0.000 1.308 298 H CB -0.398 29.350 29.762 -0.023 0.000 1.375 298 H HN 0.502 nan 8.280 nan 0.000 0.495 299 N N 0.184 119.006 118.700 0.204 0.000 2.381 299 N HA -0.070 4.670 4.740 0.000 0.000 0.182 299 N C 1.941 177.480 175.510 0.048 0.000 1.025 299 N CA 0.554 53.693 53.050 0.148 0.000 0.888 299 N CB 0.000 38.566 38.487 0.130 0.000 0.965 299 N HN 0.351 nan 8.380 nan 0.000 0.438 300 A N 0.178 122.967 122.820 -0.050 0.000 2.066 300 A HA 0.219 4.539 4.320 0.000 0.000 0.218 300 A C 1.779 179.393 177.584 0.049 0.000 1.157 300 A CA 1.484 53.475 52.037 -0.077 0.000 0.670 300 A CB 0.001 18.796 19.000 -0.342 0.000 0.804 300 A HN 0.403 nan 8.150 nan 0.000 0.453 301 G N -2.889 105.916 108.800 0.008 0.000 3.468 301 G HA2 -0.070 3.890 3.960 0.000 0.000 0.219 301 G HA3 -0.070 3.890 3.960 0.000 0.000 0.219 301 G C 0.651 175.700 174.900 0.248 0.000 0.968 301 G CA 0.315 45.569 45.100 0.257 0.000 0.851 301 G HN 0.125 nan 8.290 nan 0.000 0.524 302 F N 2.322 122.191 119.950 -0.136 0.000 2.250 302 F HA 0.185 4.712 4.527 0.000 0.000 0.301 302 F C 2.535 178.244 175.800 -0.151 0.000 1.077 302 F CA 1.703 59.661 58.000 -0.071 0.000 1.348 302 F CB -0.861 38.133 39.000 -0.009 0.000 1.040 302 F HN 0.544 nan 8.300 nan 0.000 0.509 303 G N 1.353 110.030 108.800 -0.204 0.000 2.698 303 G HA2 -0.355 3.605 3.960 0.000 0.000 0.337 303 G HA3 -0.355 3.605 3.960 0.000 0.000 0.337 303 G C -1.080 173.706 174.900 -0.190 0.000 1.286 303 G CA 0.615 45.457 45.100 -0.430 0.000 1.000 303 G HN 0.235 nan 8.290 nan 0.000 0.547 304 P HA 0.056 nan 4.420 nan 0.000 0.223 304 P C 1.746 179.068 177.300 0.037 0.000 1.151 304 P CA 1.096 64.218 63.100 0.037 0.000 0.787 304 P CB -0.049 31.662 31.700 0.019 0.000 0.788 305 L N -0.526 120.698 121.223 0.001 0.000 2.599 305 L HA 0.076 4.416 4.340 0.000 0.000 0.230 305 L C 2.257 179.140 176.870 0.022 0.000 1.141 305 L CA 1.188 56.006 54.840 -0.037 0.000 0.877 305 L CB -2.060 39.913 42.059 -0.142 0.000 1.009 305 L HN -0.052 nan 8.230 nan 0.000 0.447 306 T N -0.438 114.215 114.554 0.164 0.000 2.595 306 T HA -0.195 4.155 4.350 0.000 0.000 0.264 306 T C 1.420 176.309 174.700 0.314 0.000 1.058 306 T CA 1.827 64.147 62.100 0.366 0.000 1.166 306 T CB -0.099 68.969 68.868 0.332 0.000 0.863 306 T HN 0.291 nan 8.240 nan 0.000 0.415 307 D N 0.686 121.187 120.400 0.168 0.000 2.221 307 D HA -0.020 4.620 4.640 0.000 0.000 0.204 307 D C 2.046 178.445 176.300 0.164 0.000 0.982 307 D CA 0.456 54.537 54.000 0.134 0.000 0.857 307 D CB -0.357 40.486 40.800 0.072 0.000 0.934 307 D HN 0.214 nan 8.370 nan 0.000 0.475 308 L N 0.209 121.504 121.223 0.120 0.000 1.976 308 L HA -0.177 4.163 4.340 0.000 0.000 0.209 308 L C 2.430 179.356 176.870 0.093 0.000 1.071 308 L CA 1.019 55.903 54.840 0.073 0.000 0.746 308 L CB -0.186 41.876 42.059 0.005 0.000 0.890 308 L HN -0.115 nan 8.230 nan 0.000 0.432 309 V N -0.895 119.062 119.914 0.072 0.000 2.407 309 V HA -0.312 3.808 4.120 0.000 0.000 0.248 309 V C 2.241 178.409 176.094 0.123 0.000 1.055 309 V CA 1.825 64.151 62.300 0.044 0.000 1.049 309 V CB -0.801 30.960 31.823 -0.103 0.000 0.662 309 V HN 0.290 nan 8.190 nan 0.000 0.455 310 F N 0.835 120.820 119.950 0.057 0.000 2.171 310 F HA -0.101 4.426 4.527 0.000 0.000 0.300 310 F C 2.412 178.130 175.800 -0.137 0.000 1.090 310 F CA 1.308 59.269 58.000 -0.065 0.000 1.293 310 F CB -0.811 38.197 39.000 0.015 0.000 1.013 310 F HN 0.087 nan 8.300 nan 0.000 0.486 311 A N -0.582 122.320 122.820 0.137 0.000 1.898 311 A HA -0.222 4.098 4.320 0.000 0.000 0.216 311 A C 2.099 179.702 177.584 0.032 0.000 1.181 311 A CA 1.409 53.487 52.037 0.069 0.000 0.620 311 A CB -1.376 17.678 19.000 0.090 0.000 0.819 311 A HN 0.404 nan 8.150 nan 0.000 0.442 312 F N 1.087 120.986 119.950 -0.085 0.000 2.134 312 F HA -0.046 4.481 4.527 0.000 0.000 0.299 312 F C 2.437 178.145 175.800 -0.153 0.000 1.097 312 F CA 1.196 59.136 58.000 -0.100 0.000 1.264 312 F CB -0.327 38.617 39.000 -0.095 0.000 1.001 312 F HN 0.236 nan 8.300 nan 0.000 0.479 313 A N 0.286 123.015 122.820 -0.151 0.000 1.972 313 A HA -0.212 4.109 4.320 0.000 0.000 0.219 313 A C 2.139 179.479 177.584 -0.406 0.000 1.169 313 A CA 1.852 53.670 52.037 -0.365 0.000 0.635 313 A CB -0.925 17.697 19.000 -0.632 0.000 0.810 313 A HN 0.561 nan 8.150 nan 0.000 0.446 314 N N -0.502 117.985 118.700 -0.355 0.000 2.250 314 N HA -0.113 4.627 4.740 0.000 0.000 0.181 314 N C 1.776 177.200 175.510 -0.144 0.000 1.017 314 N CA 1.186 54.130 53.050 -0.177 0.000 0.866 314 N CB -0.194 38.245 38.487 -0.081 0.000 0.985 314 N HN 0.647 nan 8.380 nan 0.000 0.429 315 Q N 0.498 120.173 119.800 -0.207 0.000 2.364 315 Q HA 0.005 4.346 4.340 0.000 0.000 0.209 315 Q C 1.914 177.760 176.000 -0.258 0.000 0.977 315 Q CA 0.577 56.257 55.803 -0.205 0.000 0.885 315 Q CB 0.098 28.704 28.738 -0.221 0.000 0.941 315 Q HN 0.385 nan 8.270 nan 0.000 0.464 316 L N -0.119 120.899 121.223 -0.341 0.000 2.270 316 L HA -0.086 4.254 4.340 0.000 0.000 0.210 316 L C 2.015 178.803 176.870 -0.137 0.000 1.104 316 L CA 0.384 55.050 54.840 -0.289 0.000 0.804 316 L CB -0.189 41.665 42.059 -0.342 0.000 0.937 316 L HN 0.294 nan 8.230 nan 0.000 0.450 317 L N 0.279 121.451 121.223 -0.084 0.000 2.012 317 L HA -0.187 4.154 4.340 0.000 0.000 0.210 317 L C -0.104 176.754 176.870 -0.020 0.000 1.073 317 L CA 1.574 56.403 54.840 -0.019 0.000 0.748 317 L CB -1.856 40.220 42.059 0.029 0.000 0.891 317 L HN 0.253 nan 8.230 nan 0.000 0.431 318 P HA -0.158 nan 4.420 nan 0.000 0.218 318 P C 1.651 178.939 177.300 -0.021 0.000 1.148 318 P CA 0.964 64.055 63.100 -0.015 0.000 0.822 318 P CB 0.059 31.752 31.700 -0.012 0.000 0.784 319 L N -0.224 120.974 121.223 -0.041 0.000 2.275 319 L HA -0.090 4.250 4.340 0.000 0.000 0.215 319 L C 0.771 177.626 176.870 -0.025 0.000 1.119 319 L CA 1.170 55.986 54.840 -0.041 0.000 0.790 319 L CB -1.625 40.397 42.059 -0.061 0.000 0.919 319 L HN 0.118 nan 8.230 nan 0.000 0.443 320 E N -0.730 119.459 120.200 -0.018 0.000 2.238 320 E HA -0.280 4.070 4.350 0.000 0.000 0.219 320 E C 0.237 176.841 176.600 0.007 0.000 1.275 320 E CA 0.059 56.457 56.400 -0.004 0.000 0.714 320 E CB -1.691 28.007 29.700 -0.003 0.000 1.154 320 E HN 0.481 nan 8.360 nan 0.000 0.363 321 M N 1.323 120.925 119.600 0.003 0.000 2.240 321 M HA 0.037 4.517 4.480 0.000 0.000 0.317 321 M C 0.916 177.241 176.300 0.042 0.000 1.087 321 M CA 0.673 55.985 55.300 0.020 0.000 1.176 321 M CB 0.258 32.854 32.600 -0.006 0.000 1.439 321 M HN 0.160 nan 8.290 nan 0.000 0.452 322 D N -0.246 120.197 120.400 0.070 0.000 2.689 322 D HA 0.244 4.884 4.640 0.000 0.000 0.255 322 D C -0.050 176.288 176.300 0.063 0.000 1.113 322 D CA -0.513 53.539 54.000 0.088 0.000 1.115 322 D CB 0.245 41.124 40.800 0.132 0.000 1.334 322 D HN 0.409 nan 8.370 nan 0.000 0.621 323 D N -0.073 120.383 120.400 0.094 0.000 2.106 323 D HA -0.152 4.488 4.640 0.000 0.000 0.191 323 D C 1.930 178.206 176.300 -0.039 0.000 0.997 323 D CA 2.620 56.684 54.000 0.107 0.000 0.834 323 D CB -0.659 40.254 40.800 0.187 0.000 0.956 323 D HN 0.549 nan 8.370 nan 0.000 0.448 324 A N 0.844 123.637 122.820 -0.045 0.000 1.908 324 A HA -0.238 4.082 4.320 0.000 0.000 0.218 324 A C 2.096 179.567 177.584 -0.188 0.000 1.181 324 A CA 1.847 53.767 52.037 -0.196 0.000 0.627 324 A CB -0.584 18.108 19.000 -0.514 0.000 0.818 324 A HN 0.274 nan 8.150 nan 0.000 0.445 325 E N -0.982 119.176 120.200 -0.069 0.000 2.072 325 E HA -0.106 4.244 4.350 0.000 0.000 0.191 325 E C 2.096 178.636 176.600 -0.101 0.000 0.985 325 E CA 1.538 57.929 56.400 -0.015 0.000 0.801 325 E CB -0.280 29.476 29.700 0.094 0.000 0.750 325 E HN 0.624 nan 8.360 nan 0.000 0.452 326 T N 0.190 114.622 114.554 -0.204 0.000 2.746 326 T HA -0.120 4.230 4.350 0.000 0.000 0.267 326 T C 1.938 176.362 174.700 -0.459 0.000 1.039 326 T CA 1.169 63.059 62.100 -0.349 0.000 1.142 326 T CB -0.548 68.025 68.868 -0.492 0.000 0.866 326 T HN 0.356 nan 8.240 nan 0.000 0.444 327 G N 1.318 109.804 108.800 -0.524 0.000 2.418 327 G HA2 -0.114 3.846 3.960 0.000 0.000 0.217 327 G HA3 -0.114 3.846 3.960 0.000 0.000 0.217 327 G C 1.505 176.438 174.900 0.055 0.000 1.158 327 G CA 0.445 45.428 45.100 -0.195 0.000 0.771 327 G HN 0.423 nan 8.290 nan 0.000 0.545 328 L N -0.137 121.072 121.223 -0.023 0.000 2.017 328 L HA 0.030 4.370 4.340 0.000 0.000 0.208 328 L C 2.809 179.695 176.870 0.027 0.000 1.073 328 L CA 0.525 55.372 54.840 0.012 0.000 0.745 328 L CB -0.338 41.714 42.059 -0.012 0.000 0.894 328 L HN 0.147 nan 8.230 nan 0.000 0.432 329 L N -0.899 120.320 121.223 -0.008 0.000 2.083 329 L HA -0.221 4.119 4.340 0.000 0.000 0.209 329 L C 2.638 179.507 176.870 -0.002 0.000 1.083 329 L CA 1.316 56.153 54.840 -0.004 0.000 0.752 329 L CB -0.164 41.878 42.059 -0.028 0.000 0.899 329 L HN 0.296 nan 8.230 nan 0.000 0.433 330 S N -0.288 115.401 115.700 -0.019 0.000 2.368 330 S HA -0.128 4.342 4.470 0.000 0.000 0.224 330 S C 2.053 176.730 174.600 0.129 0.000 1.029 330 S CA 1.168 59.372 58.200 0.007 0.000 0.988 330 S CB -0.142 62.988 63.200 -0.116 0.000 0.838 330 S HN 0.579 nan 8.310 nan 0.000 0.462 331 A N 1.250 124.182 122.820 0.186 0.000 1.873 331 A HA 0.012 4.332 4.320 0.000 0.000 0.215 331 A C 2.061 179.679 177.584 0.057 0.000 1.186 331 A CA 1.092 53.193 52.037 0.106 0.000 0.616 331 A CB -0.692 18.334 19.000 0.043 0.000 0.823 331 A HN 0.454 nan 8.150 nan 0.000 0.442 332 I N -0.859 119.743 120.570 0.054 0.000 2.286 332 I HA -0.296 3.874 4.170 0.000 0.000 0.248 332 I C 2.622 178.762 176.117 0.039 0.000 1.115 332 I CA 1.233 62.561 61.300 0.047 0.000 1.392 332 I CB -0.223 37.806 38.000 0.050 0.000 1.065 332 I HN 0.558 nan 8.210 nan 0.000 0.418 333 C N 0.259 119.579 119.300 0.034 0.000 2.457 333 C HA -0.063 4.397 4.460 0.000 0.000 0.278 333 C C 2.687 177.694 174.990 0.029 0.000 1.309 333 C CA 0.753 59.784 59.018 0.021 0.000 1.735 333 C CB -0.778 26.966 27.740 0.006 0.000 1.992 333 C HN 0.553 nan 8.230 nan 0.000 0.493 334 L N 1.126 122.374 121.223 0.041 0.000 2.049 334 L HA 0.336 4.676 4.340 0.000 0.000 0.203 334 L C 1.120 178.037 176.870 0.078 0.000 1.074 334 L CA 1.814 56.682 54.840 0.046 0.000 0.749 334 L CB -0.605 41.466 42.059 0.020 0.000 0.907 334 L HN 0.239 nan 8.230 nan 0.000 0.439 335 I N 1.657 122.276 120.570 0.082 0.000 2.382 335 I HA -0.002 4.168 4.170 0.000 0.000 0.297 335 I C -0.367 175.794 176.117 0.073 0.000 1.172 335 I CA -0.210 61.157 61.300 0.111 0.000 1.825 335 I CB -0.560 37.507 38.000 0.111 0.000 1.509 335 I HN 0.281 nan 8.210 nan 0.000 0.842 336 C N 3.163 122.502 119.300 0.065 0.000 2.298 336 C HA 0.561 5.021 4.460 0.000 0.000 0.323 336 C C 1.663 176.676 174.990 0.039 0.000 1.284 336 C CA -0.527 58.517 59.018 0.044 0.000 1.577 336 C CB 0.165 27.926 27.740 0.034 0.000 2.249 336 C HN 0.828 nan 8.230 nan 0.000 0.497 337 G N 3.422 112.241 108.800 0.031 0.000 3.061 337 G HA2 0.022 3.982 3.960 0.000 0.000 0.208 337 G HA3 0.022 3.982 3.960 0.000 0.000 0.208 337 G C 0.763 175.674 174.900 0.017 0.000 1.175 337 G CA 0.325 45.439 45.100 0.023 0.000 0.812 337 G HN 0.817 nan 8.290 nan 0.000 0.523 338 D N 0.150 120.560 120.400 0.017 0.000 2.240 338 D HA 0.064 4.704 4.640 0.000 0.000 0.206 338 D C 1.182 177.489 176.300 0.011 0.000 0.963 338 D CA 0.050 54.057 54.000 0.012 0.000 0.863 338 D CB 0.146 40.952 40.800 0.010 0.000 0.973 338 D HN -0.060 nan 8.370 nan 0.000 0.501 339 R N 2.083 122.592 120.500 0.015 0.000 2.523 339 R HA 0.010 4.350 4.340 0.000 0.000 0.281 339 R C 0.264 176.571 176.300 0.011 0.000 0.969 339 R CA 0.322 56.431 56.100 0.015 0.000 1.093 339 R CB -0.356 29.958 30.300 0.023 0.000 0.917 339 R HN 0.295 nan 8.270 nan 0.000 0.408 340 Q N 2.005 121.810 119.800 0.008 0.000 2.443 340 Q HA 0.161 4.501 4.340 0.000 0.000 0.232 340 Q C -0.261 175.742 176.000 0.006 0.000 1.026 340 Q CA -0.394 55.413 55.803 0.006 0.000 0.924 340 Q CB 0.652 29.393 28.738 0.004 0.000 1.256 340 Q HN 0.505 nan 8.270 nan 0.000 0.519 341 D N -1.044 119.358 120.400 0.004 0.000 3.068 341 D HA -0.150 4.490 4.640 0.000 0.000 0.218 341 D C -0.987 175.314 176.300 0.001 0.000 1.145 341 D CA 0.473 54.474 54.000 0.002 0.000 0.896 341 D CB -0.908 39.895 40.800 0.004 0.000 1.105 341 D HN 0.236 nan 8.370 nan 0.000 0.423 342 L N 1.167 122.391 121.223 0.001 0.000 2.305 342 L HA 0.176 4.517 4.340 0.000 0.000 0.281 342 L C 1.737 178.603 176.870 -0.007 0.000 1.085 342 L CA 0.492 55.331 54.840 -0.002 0.000 0.813 342 L CB 0.911 42.971 42.059 0.002 0.000 1.157 342 L HN -0.072 nan 8.230 nan 0.000 0.436 343 E N 1.906 122.098 120.200 -0.014 0.000 2.016 343 E HA -0.115 4.235 4.350 0.000 0.000 0.190 343 E C -0.132 176.458 176.600 -0.015 0.000 0.985 343 E CA 1.230 57.620 56.400 -0.016 0.000 0.802 343 E CB 0.169 29.856 29.700 -0.022 0.000 0.762 343 E HN 0.613 nan 8.360 nan 0.000 0.448 344 Q N 0.645 120.433 119.800 -0.020 0.000 2.788 344 Q HA 0.171 4.511 4.340 0.000 0.000 0.285 344 Q C -2.179 173.813 176.000 -0.013 0.000 1.063 344 Q CA -1.505 54.287 55.803 -0.018 0.000 0.958 344 Q CB 1.220 29.943 28.738 -0.024 0.000 1.211 344 Q HN 0.123 nan 8.270 nan 0.000 0.478 345 P HA -0.196 nan 4.420 nan 0.000 0.218 345 P C 0.220 177.521 177.300 0.002 0.000 1.148 345 P CA 1.171 64.271 63.100 0.000 0.000 0.822 345 P CB 0.460 32.161 31.700 0.002 0.000 0.784 346 D N -0.346 120.053 120.400 -0.001 0.000 2.117 346 D HA -0.112 4.529 4.640 0.000 0.000 0.197 346 D C 2.230 178.530 176.300 0.000 0.000 0.987 346 D CA 0.922 54.922 54.000 0.001 0.000 0.829 346 D CB -0.442 40.358 40.800 -0.001 0.000 0.961 346 D HN 0.124 nan 8.370 nan 0.000 0.460 347 R N 0.231 120.728 120.500 -0.006 0.000 2.120 347 R HA -0.065 4.275 4.340 0.000 0.000 0.234 347 R C 2.249 178.547 176.300 -0.003 0.000 1.123 347 R CA 0.605 56.700 56.100 -0.009 0.000 0.975 347 R CB -0.465 29.822 30.300 -0.021 0.000 0.866 347 R HN 0.180 nan 8.270 nan 0.000 0.446 348 V N 1.517 121.431 119.914 0.001 0.000 2.307 348 V HA -0.212 3.908 4.120 0.000 0.000 0.245 348 V C 1.745 177.853 176.094 0.024 0.000 1.045 348 V CA 1.841 64.151 62.300 0.016 0.000 1.024 348 V CB -0.441 31.395 31.823 0.021 0.000 0.651 348 V HN 0.195 nan 8.190 nan 0.000 0.449 349 D N -0.431 119.980 120.400 0.019 0.000 2.182 349 D HA -0.169 4.471 4.640 0.000 0.000 0.201 349 D C 2.087 178.399 176.300 0.020 0.000 0.986 349 D CA 1.217 55.229 54.000 0.021 0.000 0.847 349 D CB -0.147 40.663 40.800 0.016 0.000 0.942 349 D HN 0.219 nan 8.370 nan 0.000 0.467 350 M N 0.098 119.707 119.600 0.015 0.000 2.175 350 M HA -0.019 4.461 4.480 0.000 0.000 0.264 350 M C 2.217 178.526 176.300 0.016 0.000 1.063 350 M CA 0.654 55.962 55.300 0.012 0.000 1.119 350 M CB -0.858 31.745 32.600 0.006 0.000 1.377 350 M HN 0.046 nan 8.290 nan 0.000 0.415 351 L N -0.763 120.472 121.223 0.020 0.000 2.141 351 L HA -0.215 4.125 4.340 0.000 0.000 0.209 351 L C 2.402 179.291 176.870 0.032 0.000 1.094 351 L CA 1.181 56.036 54.840 0.026 0.000 0.763 351 L CB -0.276 41.805 42.059 0.037 0.000 0.908 351 L HN 0.432 nan 8.230 nan 0.000 0.437 352 Q N -0.263 119.558 119.800 0.036 0.000 2.187 352 Q HA -0.235 4.105 4.340 0.000 0.000 0.199 352 Q C 1.832 177.856 176.000 0.040 0.000 0.957 352 Q CA 1.002 56.829 55.803 0.041 0.000 0.857 352 Q CB 0.250 29.014 28.738 0.044 0.000 0.929 352 Q HN 0.428 nan 8.270 nan 0.000 0.453 353 E N 0.212 120.432 120.200 0.034 0.000 2.086 353 E HA -0.214 4.136 4.350 0.000 0.000 0.205 353 E C -1.002 175.615 176.600 0.029 0.000 1.027 353 E CA 2.261 58.681 56.400 0.033 0.000 0.830 353 E CB -0.364 29.350 29.700 0.023 0.000 0.751 353 E HN 0.408 nan 8.360 nan 0.000 0.456 354 P HA -0.139 nan 4.420 nan 0.000 0.217 354 P C 1.125 178.433 177.300 0.014 0.000 1.150 354 P CA 1.096 64.202 63.100 0.011 0.000 0.832 354 P CB -0.019 31.684 31.700 0.005 0.000 0.787 355 L N -1.280 119.957 121.223 0.024 0.000 2.012 355 L HA -0.179 4.161 4.340 0.000 0.000 0.210 355 L C 2.535 179.441 176.870 0.060 0.000 1.073 355 L CA 1.455 56.314 54.840 0.031 0.000 0.748 355 L CB -1.218 40.862 42.059 0.036 0.000 0.891 355 L HN -0.084 nan 8.230 nan 0.000 0.431 356 L N -0.691 120.583 121.223 0.086 0.000 2.083 356 L HA -0.207 4.133 4.340 0.000 0.000 0.209 356 L C 2.585 179.496 176.870 0.068 0.000 1.083 356 L CA 0.934 55.869 54.840 0.158 0.000 0.752 356 L CB -0.432 41.730 42.059 0.172 0.000 0.899 356 L HN 0.244 nan 8.230 nan 0.000 0.433 357 E N 0.349 120.552 120.200 0.004 0.000 2.046 357 E HA -0.126 4.224 4.350 0.000 0.000 0.190 357 E C 2.221 178.770 176.600 -0.085 0.000 0.982 357 E CA 1.320 57.678 56.400 -0.069 0.000 0.800 357 E CB -0.150 29.528 29.700 -0.036 0.000 0.756 357 E HN 0.347 nan 8.360 nan 0.000 0.449 358 A N 0.410 123.212 122.820 -0.030 0.000 1.908 358 A HA -0.169 4.151 4.320 0.000 0.000 0.218 358 A C 2.192 179.781 177.584 0.008 0.000 1.181 358 A CA 1.562 53.590 52.037 -0.014 0.000 0.627 358 A CB -0.774 18.215 19.000 -0.018 0.000 0.818 358 A HN 0.349 nan 8.150 nan 0.000 0.445 359 L N -0.077 121.163 121.223 0.029 0.000 2.027 359 L HA -0.116 4.224 4.340 0.000 0.000 0.206 359 L C 2.346 179.205 176.870 -0.018 0.000 1.074 359 L CA 2.630 57.538 54.840 0.113 0.000 0.745 359 L CB -0.540 41.674 42.059 0.259 0.000 0.898 359 L HN 0.484 nan 8.230 nan 0.000 0.433 360 K N -0.737 119.387 120.400 -0.461 0.000 2.009 360 K HA -0.202 4.118 4.320 0.000 0.000 0.210 360 K C 2.000 178.337 176.600 -0.437 0.000 1.049 360 K CA 2.487 58.101 56.287 -1.121 0.000 0.929 360 K CB -0.341 31.338 32.500 -1.369 0.000 0.714 360 K HN 0.405 nan 8.250 nan 0.000 0.440 361 V N -1.140 118.633 119.914 -0.234 0.000 2.307 361 V HA -0.218 3.902 4.120 0.000 0.000 0.245 361 V C 2.204 178.279 176.094 -0.031 0.000 1.045 361 V CA 1.653 63.888 62.300 -0.110 0.000 1.024 361 V CB -1.245 30.542 31.823 -0.060 0.000 0.651 361 V HN 0.409 nan 8.190 nan 0.000 0.449 362 Y N 1.071 121.320 120.300 -0.085 0.000 2.097 362 Y HA -0.207 4.343 4.550 0.000 0.000 0.282 362 Y C 2.587 178.468 175.900 -0.032 0.000 1.152 362 Y CA 2.673 60.747 58.100 -0.043 0.000 1.136 362 Y CB -0.345 38.100 38.460 -0.023 0.000 0.975 362 Y HN 0.089 nan 8.280 nan 0.000 0.498 363 V N 0.506 120.468 119.914 0.080 0.000 2.287 363 V HA -0.368 3.752 4.120 0.000 0.000 0.248 363 V C 2.370 178.420 176.094 -0.073 0.000 1.053 363 V CA 2.502 64.816 62.300 0.024 0.000 1.027 363 V CB -0.559 31.354 31.823 0.150 0.000 0.646 363 V HN 0.349 nan 8.190 nan 0.000 0.447 364 R N -0.451 120.007 120.500 -0.070 0.000 2.148 364 R HA -0.127 4.213 4.340 0.000 0.000 0.223 364 R C 2.344 178.583 176.300 -0.103 0.000 1.088 364 R CA 1.280 57.333 56.100 -0.079 0.000 0.985 364 R CB -0.245 30.010 30.300 -0.076 0.000 0.880 364 R HN 0.509 nan 8.270 nan 0.000 0.451 365 K N 0.727 121.044 120.400 -0.139 0.000 2.025 365 K HA -0.134 4.186 4.320 0.000 0.000 0.207 365 K C 1.898 178.394 176.600 -0.174 0.000 1.049 365 K CA 1.314 57.513 56.287 -0.147 0.000 0.933 365 K CB 0.093 32.492 32.500 -0.169 0.000 0.714 365 K HN 0.035 nan 8.250 nan 0.000 0.438 366 R N 0.118 120.464 120.500 -0.256 0.000 2.115 366 R HA -0.032 4.308 4.340 0.000 0.000 0.230 366 R C 0.476 176.696 176.300 -0.132 0.000 1.111 366 R CA 1.148 57.111 56.100 -0.228 0.000 0.976 366 R CB 0.037 30.152 30.300 -0.307 0.000 0.870 366 R HN 0.122 nan 8.270 nan 0.000 0.445 367 R N 0.599 121.031 120.500 -0.113 0.000 2.724 367 R HA 0.190 4.530 4.340 0.000 0.000 0.284 367 R C -2.078 174.182 176.300 -0.067 0.000 1.481 367 R CA -1.391 54.660 56.100 -0.081 0.000 1.652 367 R CB 1.017 31.265 30.300 -0.086 0.000 1.175 367 R HN 0.060 nan 8.270 nan 0.000 0.613 368 P HA -0.271 nan 4.420 nan 0.000 0.217 368 P C 1.119 178.406 177.300 -0.021 0.000 1.151 368 P CA 1.657 64.733 63.100 -0.040 0.000 0.849 368 P CB 0.331 32.009 31.700 -0.036 0.000 0.787 369 S N -2.105 113.587 115.700 -0.013 0.000 2.535 369 S HA 0.138 4.608 4.470 0.000 0.000 0.214 369 S C 0.998 175.619 174.600 0.034 0.000 0.980 369 S CA -0.447 57.760 58.200 0.011 0.000 0.907 369 S CB -0.278 62.931 63.200 0.015 0.000 0.790 369 S HN 0.020 nan 8.310 nan 0.000 0.510 370 R N 1.937 122.436 120.500 -0.003 0.000 2.505 370 R HA 0.403 4.743 4.340 0.000 0.000 0.284 370 R C -2.308 173.907 176.300 -0.142 0.000 1.324 370 R CA -1.831 54.246 56.100 -0.037 0.000 1.432 370 R CB 1.187 31.411 30.300 -0.128 0.000 1.107 370 R HN 0.232 nan 8.270 nan 0.000 0.587 371 P HA -0.168 nan 4.420 nan 0.000 0.225 371 P C 0.667 177.989 177.300 0.037 0.000 1.156 371 P CA 1.087 64.200 63.100 0.020 0.000 0.787 371 P CB 0.098 31.837 31.700 0.066 0.000 0.802 372 H N -1.580 117.524 119.070 0.057 0.000 2.545 372 H HA 0.100 4.656 4.556 0.000 0.000 0.282 372 H C 1.400 176.758 175.328 0.050 0.000 1.020 372 H CA 0.553 56.632 56.048 0.051 0.000 1.243 372 H CB -0.747 29.029 29.762 0.023 0.000 1.377 372 H HN 0.030 nan 8.280 nan 0.000 0.581 373 M N 0.488 119.823 119.600 -0.442 0.000 2.279 373 M HA -0.090 4.390 4.480 0.000 0.000 0.264 373 M C 2.112 178.399 176.300 -0.022 0.000 1.062 373 M CA 0.740 55.888 55.300 -0.254 0.000 1.099 373 M CB -1.097 31.354 32.600 -0.250 0.000 1.394 373 M HN 0.298 nan 8.290 nan 0.000 0.426 374 F N 2.730 122.631 119.950 -0.082 0.000 2.060 374 F HA -0.074 4.453 4.527 0.000 0.000 0.295 374 F C -0.612 175.185 175.800 -0.005 0.000 1.120 374 F CA 1.379 59.362 58.000 -0.029 0.000 1.205 374 F CB -1.413 37.578 39.000 -0.014 0.000 0.986 374 F HN 0.068 nan 8.300 nan 0.000 0.470 375 P HA -0.198 nan 4.420 nan 0.000 0.218 375 P C 1.234 178.398 177.300 -0.226 0.000 1.149 375 P CA 1.605 64.472 63.100 -0.388 0.000 0.817 375 P CB -0.288 31.333 31.700 -0.132 0.000 0.785 376 K N -0.303 120.035 120.400 -0.103 0.000 2.009 376 K HA -0.150 4.170 4.320 0.000 0.000 0.210 376 K C 2.295 178.845 176.600 -0.084 0.000 1.049 376 K CA 1.659 57.917 56.287 -0.049 0.000 0.929 376 K CB -0.553 31.956 32.500 0.015 0.000 0.714 376 K HN 0.076 nan 8.250 nan 0.000 0.440 377 M N 0.844 120.384 119.600 -0.100 0.000 2.086 377 M HA -0.182 4.298 4.480 0.000 0.000 0.261 377 M C 2.081 178.316 176.300 -0.109 0.000 1.067 377 M CA 1.245 56.495 55.300 -0.084 0.000 1.116 377 M CB -0.091 32.485 32.600 -0.039 0.000 1.348 377 M HN 0.187 nan 8.290 nan 0.000 0.407 378 L N 0.600 121.692 121.223 -0.219 0.000 2.013 378 L HA -0.240 4.100 4.340 0.000 0.000 0.212 378 L C 2.160 178.952 176.870 -0.131 0.000 1.073 378 L CA 1.785 56.488 54.840 -0.228 0.000 0.753 378 L CB -0.641 41.132 42.059 -0.477 0.000 0.890 378 L HN 0.468 nan 8.230 nan 0.000 0.432 379 M N -0.577 118.946 119.600 -0.128 0.000 2.700 379 M HA -0.120 4.360 4.480 0.000 0.000 0.249 379 M C 1.655 177.949 176.300 -0.010 0.000 1.082 379 M CA 0.764 56.026 55.300 -0.064 0.000 1.077 379 M CB -0.882 31.682 32.600 -0.060 0.000 1.477 379 M HN 0.092 nan 8.290 nan 0.000 0.529 380 K N 0.468 120.871 120.400 0.005 0.000 2.228 380 K HA 0.129 4.449 4.320 0.000 0.000 0.202 380 K C 1.829 178.513 176.600 0.141 0.000 1.051 380 K CA 0.655 56.999 56.287 0.096 0.000 0.960 380 K CB -0.345 32.193 32.500 0.062 0.000 0.743 380 K HN 0.398 nan 8.250 nan 0.000 0.458 381 I N 1.137 121.740 120.570 0.055 0.000 2.335 381 I HA -0.295 3.875 4.170 0.000 0.000 0.251 381 I C 1.691 177.811 176.117 0.006 0.000 1.129 381 I CA 1.257 62.572 61.300 0.025 0.000 1.402 381 I CB -0.458 37.541 38.000 -0.002 0.000 1.069 381 I HN 0.144 nan 8.210 nan 0.000 0.424 382 T N 0.106 114.667 114.554 0.012 0.000 2.708 382 T HA -0.165 4.185 4.350 0.000 0.000 0.266 382 T C 1.493 176.191 174.700 -0.004 0.000 1.037 382 T CA 1.513 63.612 62.100 -0.001 0.000 1.146 382 T CB -0.283 68.586 68.868 0.001 0.000 0.865 382 T HN 0.344 nan 8.240 nan 0.000 0.435 383 D N 1.131 121.556 120.400 0.042 0.000 2.117 383 D HA -0.043 4.597 4.640 0.000 0.000 0.197 383 D C 2.071 178.283 176.300 -0.146 0.000 0.987 383 D CA 0.538 54.560 54.000 0.037 0.000 0.829 383 D CB -0.465 40.479 40.800 0.240 0.000 0.961 383 D HN 0.142 nan 8.370 nan 0.000 0.460 384 L N 1.060 122.168 121.223 -0.191 0.000 2.083 384 L HA -0.117 4.223 4.340 0.000 0.000 0.209 384 L C 2.204 178.924 176.870 -0.250 0.000 1.083 384 L CA 1.525 56.118 54.840 -0.412 0.000 0.752 384 L CB -0.517 41.407 42.059 -0.225 0.000 0.899 384 L HN -0.202 nan 8.230 nan 0.000 0.433 385 R N -1.004 119.414 120.500 -0.136 0.000 2.075 385 R HA -0.067 4.273 4.340 0.000 0.000 0.232 385 R C 2.570 178.809 176.300 -0.101 0.000 1.126 385 R CA 1.507 57.549 56.100 -0.097 0.000 0.963 385 R CB -0.741 29.525 30.300 -0.056 0.000 0.858 385 R HN 0.354 nan 8.270 nan 0.000 0.435 386 S N -0.204 115.436 115.700 -0.101 0.000 2.368 386 S HA -0.056 4.414 4.470 0.000 0.000 0.225 386 S C 1.766 176.297 174.600 -0.114 0.000 1.030 386 S CA 1.268 59.416 58.200 -0.087 0.000 0.999 386 S CB -0.173 62.986 63.200 -0.067 0.000 0.844 386 S HN 0.232 nan 8.310 nan 0.000 0.459 387 I N 1.311 121.773 120.570 -0.181 0.000 2.233 387 I HA -0.134 4.036 4.170 0.000 0.000 0.243 387 I C 2.591 178.601 176.117 -0.178 0.000 1.093 387 I CA 1.299 62.474 61.300 -0.209 0.000 1.380 387 I CB -0.505 37.289 38.000 -0.343 0.000 1.067 387 I HN 0.347 nan 8.210 nan 0.000 0.413 388 S N 1.454 117.047 115.700 -0.179 0.000 2.442 388 S HA -0.136 4.334 4.470 0.000 0.000 0.236 388 S C 2.135 176.685 174.600 -0.085 0.000 1.007 388 S CA 0.859 58.983 58.200 -0.127 0.000 0.965 388 S CB -0.531 62.600 63.200 -0.115 0.000 0.773 388 S HN 0.406 nan 8.310 nan 0.000 0.504 389 A N 2.804 125.576 122.820 -0.081 0.000 1.855 389 A HA -0.050 4.270 4.320 0.000 0.000 0.215 389 A C 2.269 179.824 177.584 -0.049 0.000 1.191 389 A CA 1.526 53.530 52.037 -0.055 0.000 0.613 389 A CB -0.596 18.374 19.000 -0.050 0.000 0.829 389 A HN 0.607 nan 8.150 nan 0.000 0.442 390 K N -0.548 119.816 120.400 -0.059 0.000 2.148 390 K HA -0.053 4.267 4.320 0.000 0.000 0.204 390 K C 2.081 178.651 176.600 -0.050 0.000 1.050 390 K CA 0.907 57.164 56.287 -0.051 0.000 0.942 390 K CB -0.439 32.026 32.500 -0.057 0.000 0.724 390 K HN 0.456 nan 8.250 nan 0.000 0.446 391 G N 1.755 110.514 108.800 -0.068 0.000 2.446 391 G HA2 -0.307 3.653 3.960 0.000 0.000 0.217 391 G HA3 -0.307 3.653 3.960 0.000 0.000 0.217 391 G C 1.662 176.554 174.900 -0.013 0.000 1.168 391 G CA 1.052 46.119 45.100 -0.056 0.000 0.771 391 G HN 0.367 nan 8.290 nan 0.000 0.551 392 A N 0.300 123.110 122.820 -0.016 0.000 2.015 392 A HA 0.069 4.389 4.320 0.000 0.000 0.219 392 A C 2.129 179.715 177.584 0.004 0.000 1.163 392 A CA 1.996 54.034 52.037 0.001 0.000 0.646 392 A CB -0.280 18.717 19.000 -0.005 0.000 0.806 392 A HN 0.423 nan 8.150 nan 0.000 0.448 393 E N -0.580 119.616 120.200 -0.007 0.000 2.072 393 E HA -0.144 4.206 4.350 0.000 0.000 0.191 393 E C 2.212 178.810 176.600 -0.004 0.000 0.985 393 E CA 1.253 57.649 56.400 -0.008 0.000 0.801 393 E CB -0.097 29.594 29.700 -0.015 0.000 0.750 393 E HN 0.597 nan 8.360 nan 0.000 0.452 394 R N -0.187 120.312 120.500 -0.001 0.000 2.092 394 R HA -0.092 4.248 4.340 0.000 0.000 0.231 394 R C 2.087 178.399 176.300 0.020 0.000 1.119 394 R CA 1.000 57.103 56.100 0.004 0.000 0.970 394 R CB -0.369 29.939 30.300 0.014 0.000 0.864 394 R HN 0.060 nan 8.270 nan 0.000 0.440 395 V N 1.601 121.543 119.914 0.046 0.000 2.324 395 V HA -0.291 3.829 4.120 0.000 0.000 0.250 395 V C 2.130 178.247 176.094 0.038 0.000 1.060 395 V CA 2.219 64.563 62.300 0.072 0.000 1.042 395 V CB -0.422 31.447 31.823 0.077 0.000 0.650 395 V HN 0.526 nan 8.190 nan 0.000 0.450 396 I N -2.310 118.271 120.570 0.017 0.000 2.286 396 I HA -0.118 4.052 4.170 0.000 0.000 0.245 396 I C 2.292 178.402 176.117 -0.012 0.000 1.104 396 I CA 1.960 63.264 61.300 0.006 0.000 1.397 396 I CB -1.505 36.496 38.000 0.002 0.000 1.072 396 I HN 0.089 nan 8.210 nan 0.000 0.417 397 T N 2.165 116.707 114.554 -0.021 0.000 2.607 397 T HA -0.137 4.213 4.350 0.000 0.000 0.267 397 T C 1.952 176.608 174.700 -0.073 0.000 1.049 397 T CA 2.407 64.482 62.100 -0.041 0.000 1.162 397 T CB -0.621 68.222 68.868 -0.042 0.000 0.863 397 T HN 0.327 nan 8.240 nan 0.000 0.424 398 L N 0.465 121.629 121.223 -0.099 0.000 2.042 398 L HA -0.129 4.211 4.340 0.000 0.000 0.210 398 L C 2.669 179.453 176.870 -0.143 0.000 1.076 398 L CA 1.432 56.151 54.840 -0.202 0.000 0.749 398 L CB -0.510 41.373 42.059 -0.293 0.000 0.893 398 L HN 0.204 nan 8.230 nan 0.000 0.432 399 K N -0.283 120.089 120.400 -0.047 0.000 2.281 399 K HA -0.216 4.104 4.320 0.000 0.000 0.203 399 K C 2.060 178.646 176.600 -0.024 0.000 1.046 399 K CA 1.467 57.751 56.287 -0.005 0.000 0.938 399 K CB -0.054 32.459 32.500 0.022 0.000 0.737 399 K HN 0.416 nan 8.250 nan 0.000 0.458 400 M N -0.013 119.560 119.600 -0.044 0.000 2.398 400 M HA -0.060 4.420 4.480 0.000 0.000 0.261 400 M C 0.867 177.133 176.300 -0.057 0.000 1.125 400 M CA 1.584 56.860 55.300 -0.040 0.000 1.183 400 M CB -0.006 32.573 32.600 -0.034 0.000 1.322 400 M HN -0.052 nan 8.290 nan 0.000 0.467 401 E N 1.199 121.345 120.200 -0.089 0.000 2.516 401 E HA 0.134 4.484 4.350 0.000 0.000 0.199 401 E C -0.032 176.494 176.600 -0.124 0.000 1.069 401 E CA 0.332 56.671 56.400 -0.103 0.000 0.876 401 E CB 0.014 29.639 29.700 -0.125 0.000 0.843 401 E HN 0.555 nan 8.360 nan 0.000 0.530 402 I N 2.376 122.873 120.570 -0.122 0.000 2.497 402 I HA 0.184 4.354 4.170 0.000 0.000 0.284 402 I C -2.512 173.591 176.117 -0.024 0.000 1.060 402 I CA -2.735 58.504 61.300 -0.102 0.000 1.071 402 I CB 2.227 40.097 38.000 -0.216 0.000 1.216 402 I HN -0.249 nan 8.210 nan 0.000 0.442 403 P HA 0.034 nan 4.420 nan 0.000 0.263 403 P C 0.778 178.105 177.300 0.045 0.000 1.195 403 P CA 0.592 63.704 63.100 0.019 0.000 0.762 403 P CB 0.618 32.329 31.700 0.018 0.000 0.799 404 G N 2.589 111.415 108.800 0.044 0.000 2.305 404 G HA2 -0.233 3.727 3.960 0.000 0.000 0.287 404 G HA3 -0.233 3.727 3.960 0.000 0.000 0.287 404 G C 0.229 175.183 174.900 0.091 0.000 1.036 404 G CA 0.339 45.474 45.100 0.057 0.000 0.887 404 G HN 0.868 nan 8.290 nan 0.000 0.505 405 S N -0.489 115.275 115.700 0.106 0.000 2.439 405 S HA 0.599 5.069 4.470 0.000 0.000 0.282 405 S C 0.722 175.427 174.600 0.174 0.000 1.170 405 S CA 0.442 58.756 58.200 0.190 0.000 1.054 405 S CB 0.400 63.706 63.200 0.177 0.000 0.956 405 S HN 1.377 nan 8.310 nan 0.000 0.490 406 M N 2.111 121.815 119.600 0.173 0.000 3.459 406 M HA -0.077 4.403 4.480 0.000 0.000 0.169 406 M C -2.514 173.828 176.300 0.071 0.000 1.383 406 M CA -0.021 55.348 55.300 0.116 0.000 0.906 406 M CB -1.779 30.909 32.600 0.147 0.000 1.292 406 M HN 0.556 nan 8.290 nan 0.000 0.585 407 P HA 0.406 nan 4.420 nan 0.000 0.275 407 P C -2.297 175.021 177.300 0.030 0.000 1.227 407 P CA -0.784 62.338 63.100 0.038 0.000 0.781 407 P CB -0.070 31.649 31.700 0.031 0.000 0.906 408 P HA 0.085 nan 4.420 nan 0.000 0.268 408 P C 0.277 177.590 177.300 0.022 0.000 1.208 408 P CA 0.036 63.151 63.100 0.025 0.000 0.777 408 P CB 0.286 32.000 31.700 0.023 0.000 0.875 409 L N -0.729 120.507 121.223 0.022 0.000 4.127 409 L HA 0.240 4.580 4.340 0.000 0.000 0.417 409 L C 1.189 178.075 176.870 0.026 0.000 0.966 409 L CA 0.308 55.160 54.840 0.021 0.000 1.651 409 L CB -0.672 41.396 42.059 0.016 0.000 2.127 409 L HN 0.038 nan 8.230 nan 0.000 0.623 410 I N 1.489 122.077 120.570 0.030 0.000 2.127 410 I HA -0.244 3.926 4.170 0.000 0.000 0.241 410 I C 2.730 178.873 176.117 0.042 0.000 1.075 410 I CA 2.345 63.669 61.300 0.040 0.000 1.334 410 I CB -0.469 37.559 38.000 0.046 0.000 1.040 410 I HN 0.635 nan 8.210 nan 0.000 0.405 411 Q N 0.964 120.785 119.800 0.035 0.000 1.967 411 Q HA -0.320 4.020 4.340 0.000 0.000 0.210 411 Q C 2.294 178.310 176.000 0.028 0.000 1.005 411 Q CA 2.713 58.534 55.803 0.031 0.000 0.862 411 Q CB -0.574 28.178 28.738 0.024 0.000 0.939 411 Q HN 0.543 nan 8.270 nan 0.000 0.417 412 E N 0.189 120.404 120.200 0.024 0.000 2.038 412 E HA -0.299 4.051 4.350 0.000 0.000 0.195 412 E C 2.112 178.727 176.600 0.024 0.000 1.000 412 E CA 1.883 58.295 56.400 0.021 0.000 0.803 412 E CB -0.459 29.252 29.700 0.018 0.000 0.750 412 E HN 0.636 nan 8.360 nan 0.000 0.448 413 M N 0.207 119.823 119.600 0.027 0.000 2.106 413 M HA -0.217 4.263 4.480 0.000 0.000 0.259 413 M C 2.224 178.546 176.300 0.038 0.000 1.068 413 M CA 1.435 56.753 55.300 0.031 0.000 1.100 413 M CB -0.145 32.474 32.600 0.033 0.000 1.351 413 M HN 0.229 nan 8.290 nan 0.000 0.404 414 L N 1.012 122.262 121.223 0.046 0.000 2.027 414 L HA -0.156 4.184 4.340 0.000 0.000 0.206 414 L C 2.362 179.254 176.870 0.037 0.000 1.074 414 L CA 1.931 56.805 54.840 0.056 0.000 0.745 414 L CB -1.045 41.055 42.059 0.069 0.000 0.898 414 L HN 0.443 nan 8.230 nan 0.000 0.433 415 E N 0.110 120.326 120.200 0.026 0.000 2.035 415 E HA -0.230 4.120 4.350 0.000 0.000 0.204 415 E C 1.247 177.857 176.600 0.016 0.000 1.025 415 E CA 1.106 57.516 56.400 0.016 0.000 0.835 415 E CB -1.524 28.184 29.700 0.013 0.000 0.764 415 E HN 0.690 nan 8.360 nan 0.000 0.457 416 N N 0.000 118.711 118.700 0.018 0.000 1.763 416 N HA 0.000 4.740 4.740 0.000 0.000 0.220 416 N CA 0.000 53.060 53.050 0.016 0.000 0.885 416 N CB 0.000 38.496 38.487 0.016 0.000 1.341 416 N HN 0.000 nan 8.380 nan 0.000 0.667