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 3nfi_1_A DATA FIRST_RESID 185 DATA SEQUENCE DRPTPLANID ATDVEQIYPI ESIIPKKELQ FIRVSSILKE ADKEKKLELF DATA SEQUENCE PYQNNSKYVA KKLDSLTQPS QXTKLQXLYY LSLLLGVYEN RRVNNKTKLL DATA SEQUENCE ERLNSPPEIL VDGILSRFTV IKPGQFGRSK DRSYFIDPQN EDKILCYILA DATA SEQUENCE IIXHLDNFIV EITPLAHELN LKPSKVVSLF RVLGAIVKGA TVAQAEAFGI DATA SEQUENCE PKSTAASYKI ATXKVPFKL 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 185 D HA 0.000 nan 4.640 nan 0.000 0.175 185 D C 0.000 176.279 176.300 -0.035 0.000 2.045 185 D CA 0.000 53.961 54.000 -0.065 0.000 0.868 185 D CB 0.000 40.731 40.800 -0.115 0.000 0.688 186 R N 0.830 121.322 120.500 -0.013 0.000 2.902 186 R HA 0.780 5.119 4.340 -0.000 0.000 0.258 186 R C -2.099 174.222 176.300 0.034 0.000 1.071 186 R CA -1.394 54.718 56.100 0.020 0.000 1.024 186 R CB 1.243 31.570 30.300 0.046 0.000 1.184 186 R HN 0.001 nan 8.270 nan 0.000 0.492 187 P HA -0.044 nan 4.420 nan 0.000 0.231 187 P C 0.080 177.453 177.300 0.121 0.000 1.168 187 P CA 0.850 63.992 63.100 0.071 0.000 0.779 187 P CB 0.211 31.943 31.700 0.053 0.000 0.844 188 T N -3.677 110.933 114.554 0.093 0.000 2.950 188 T HA 0.608 4.958 4.350 -0.000 0.000 0.288 188 T C -3.000 171.667 174.700 -0.056 0.000 1.035 188 T CA -2.619 59.475 62.100 -0.009 0.000 1.028 188 T CB 1.488 70.358 68.868 0.002 0.000 1.109 188 T HN -0.256 nan 8.240 nan 0.000 0.514 189 P HA 0.250 nan 4.420 nan 0.000 0.272 189 P C -0.499 176.842 177.300 0.067 0.000 1.230 189 P CA -0.786 62.103 63.100 -0.351 0.000 0.788 189 P CB 0.226 31.538 31.700 -0.647 0.000 0.949 190 L N 1.598 122.885 121.223 0.106 0.000 2.500 190 L HA 0.314 4.654 4.340 -0.000 0.000 0.272 190 L C 0.101 177.030 176.870 0.099 0.000 1.149 190 L CA 0.078 54.985 54.840 0.112 0.000 0.897 190 L CB -0.880 41.219 42.059 0.066 0.000 1.178 190 L HN 0.386 nan 8.230 nan 0.000 0.473 191 A N 4.278 127.109 122.820 0.018 0.000 2.371 191 A HA 0.316 4.636 4.320 -0.000 0.000 0.257 191 A C 0.052 177.475 177.584 -0.270 0.000 1.089 191 A CA -0.511 51.300 52.037 -0.376 0.000 0.794 191 A CB 0.094 18.725 19.000 -0.615 0.000 1.029 191 A HN 0.780 nan 8.150 nan 0.000 0.488 192 N N 2.033 120.524 118.700 -0.349 0.000 2.558 192 N HA 0.226 4.966 4.740 -0.000 0.000 0.233 192 N C 0.349 175.726 175.510 -0.221 0.000 1.038 192 N CA -0.421 52.507 53.050 -0.204 0.000 0.934 192 N CB 0.007 38.401 38.487 -0.155 0.000 1.175 192 N HN 0.479 nan 8.380 nan 0.000 0.512 193 I N 1.327 121.839 120.570 -0.097 0.000 2.567 193 I HA -0.166 4.004 4.170 -0.000 0.000 0.257 193 I C 0.840 176.969 176.117 0.019 0.000 1.184 193 I CA 1.010 62.332 61.300 0.037 0.000 1.451 193 I CB 0.025 38.089 38.000 0.107 0.000 1.089 193 I HN 0.402 nan 8.210 nan 0.000 0.441 194 D N 1.006 121.391 120.400 -0.025 0.000 2.325 194 D HA 0.231 4.871 4.640 -0.000 0.000 0.225 194 D C 0.780 177.054 176.300 -0.044 0.000 1.096 194 D CA 0.115 54.102 54.000 -0.022 0.000 0.844 194 D CB -0.057 40.733 40.800 -0.017 0.000 0.925 194 D HN 0.198 nan 8.370 nan 0.000 0.513 195 A N 0.543 123.315 122.820 -0.080 0.000 2.540 195 A HA 0.200 4.520 4.320 -0.000 0.000 0.239 195 A C 1.519 179.060 177.584 -0.073 0.000 1.061 195 A CA 0.390 52.368 52.037 -0.098 0.000 0.758 195 A CB 0.220 19.119 19.000 -0.169 0.000 0.991 195 A HN 0.219 nan 8.150 nan 0.000 0.502 196 T N -1.221 113.294 114.554 -0.066 0.000 3.040 196 T HA 0.229 4.579 4.350 -0.000 0.000 0.250 196 T C -0.013 174.645 174.700 -0.070 0.000 1.058 196 T CA 0.328 62.396 62.100 -0.054 0.000 0.988 196 T CB 0.034 68.880 68.868 -0.038 0.000 0.993 196 T HN 0.565 nan 8.240 nan 0.000 0.519 197 D N 1.284 121.625 120.400 -0.097 0.000 2.879 197 D HA 0.281 4.920 4.640 -0.000 0.000 0.236 197 D C 1.532 177.698 176.300 -0.223 0.000 1.171 197 D CA -0.429 53.493 54.000 -0.130 0.000 0.868 197 D CB 2.858 43.604 40.800 -0.090 0.000 1.598 197 D HN 0.022 nan 8.370 nan 0.000 0.497 198 V N 0.723 120.429 119.914 -0.347 0.000 2.380 198 V HA -0.296 3.824 4.120 -0.000 0.000 0.251 198 V C 1.512 177.140 176.094 -0.776 0.000 1.063 198 V CA 1.614 63.535 62.300 -0.632 0.000 1.055 198 V CB -0.661 30.618 31.823 -0.907 0.000 0.657 198 V HN 0.395 nan 8.190 nan 0.000 0.455 199 E N 0.353 120.242 120.200 -0.519 0.000 2.265 199 E HA -0.138 4.212 4.350 -0.000 0.000 0.196 199 E C 2.173 178.814 176.600 0.069 0.000 0.996 199 E CA 1.180 57.540 56.400 -0.067 0.000 0.832 199 E CB -0.330 29.461 29.700 0.151 0.000 0.756 199 E HN 0.638 nan 8.360 nan 0.000 0.491 200 Q N -0.426 119.330 119.800 -0.073 0.000 2.360 200 Q HA 0.152 4.492 4.340 -0.000 0.000 0.202 200 Q C 1.839 177.749 176.000 -0.151 0.000 0.915 200 Q CA 0.172 55.942 55.803 -0.055 0.000 0.943 200 Q CB 0.374 29.075 28.738 -0.061 0.000 1.064 200 Q HN 0.414 nan 8.270 nan 0.000 0.511 201 I N -0.595 119.811 120.570 -0.273 0.000 2.163 201 I HA -0.235 3.935 4.170 -0.000 0.000 0.240 201 I C 0.169 175.913 176.117 -0.621 0.000 1.081 201 I CA 1.279 62.240 61.300 -0.566 0.000 1.353 201 I CB 0.054 37.593 38.000 -0.769 0.000 1.054 201 I HN 0.035 nan 8.210 nan 0.000 0.407 202 Y N 1.881 122.140 120.300 -0.068 0.000 2.919 202 Y HA 0.350 4.900 4.550 -0.000 0.000 0.341 202 Y C -2.242 173.766 175.900 0.181 0.000 1.045 202 Y CA -3.501 54.611 58.100 0.021 0.000 1.218 202 Y CB -0.290 38.193 38.460 0.039 0.000 1.137 202 Y HN -0.000 nan 8.280 nan 0.000 0.577 203 P HA 0.046 nan 4.420 nan 0.000 0.272 203 P C 1.434 178.778 177.300 0.073 0.000 1.230 203 P CA -0.130 63.056 63.100 0.142 0.000 0.788 203 P CB 1.670 33.404 31.700 0.057 0.000 0.949 204 I N 1.087 121.644 120.570 -0.021 0.000 2.185 204 I HA -0.306 3.864 4.170 -0.000 0.000 0.246 204 I C 2.154 178.249 176.117 -0.038 0.000 1.088 204 I CA 1.816 63.069 61.300 -0.078 0.000 1.347 204 I CB -0.245 37.694 38.000 -0.102 0.000 1.041 204 I HN 0.435 nan 8.210 nan 0.000 0.415 205 E N -0.188 120.004 120.200 -0.013 0.000 2.265 205 E HA -0.200 4.149 4.350 -0.000 0.000 0.196 205 E C 1.976 178.590 176.600 0.023 0.000 0.996 205 E CA 1.415 57.813 56.400 -0.004 0.000 0.832 205 E CB -0.430 29.269 29.700 -0.002 0.000 0.756 205 E HN 0.433 nan 8.360 nan 0.000 0.491 206 S N 0.172 115.897 115.700 0.042 0.000 2.425 206 S HA 0.146 4.615 4.470 -0.000 0.000 0.225 206 S C 1.926 176.575 174.600 0.081 0.000 1.024 206 S CA 0.137 58.377 58.200 0.066 0.000 0.951 206 S CB -0.035 63.218 63.200 0.089 0.000 0.796 206 S HN 0.254 nan 8.310 nan 0.000 0.498 207 I N 0.563 121.166 120.570 0.055 0.000 2.400 207 I HA 0.118 4.288 4.170 -0.000 0.000 0.248 207 I C -0.107 176.101 176.117 0.152 0.000 1.109 207 I CA 0.961 62.329 61.300 0.113 0.000 1.425 207 I CB 0.140 38.168 38.000 0.046 0.000 1.094 207 I HN 0.100 nan 8.210 nan 0.000 0.425 208 I N 2.157 122.691 120.570 -0.060 0.000 2.439 208 I HA 0.281 4.451 4.170 -0.000 0.000 0.283 208 I C -2.501 173.573 176.117 -0.071 0.000 1.023 208 I CA -2.112 59.058 61.300 -0.216 0.000 1.100 208 I CB 1.583 39.298 38.000 -0.475 0.000 1.238 208 I HN -0.211 nan 8.210 nan 0.000 0.445 209 P HA 0.053 nan 4.420 nan 0.000 0.265 209 P C 0.340 177.645 177.300 0.008 0.000 1.193 209 P CA -0.111 62.999 63.100 0.017 0.000 0.765 209 P CB 0.999 32.721 31.700 0.038 0.000 0.823 210 K N 2.271 122.675 120.400 0.008 0.000 2.077 210 K HA -0.253 4.066 4.320 -0.000 0.000 0.213 210 K C 1.938 178.553 176.600 0.025 0.000 1.051 210 K CA 2.148 58.437 56.287 0.003 0.000 0.929 210 K CB -0.213 32.286 32.500 -0.001 0.000 0.715 210 K HN 0.439 nan 8.250 nan 0.000 0.451 211 K N 1.158 121.590 120.400 0.054 0.000 2.152 211 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 211 K C 1.675 178.408 176.600 0.220 0.000 1.048 211 K CA 1.651 58.004 56.287 0.111 0.000 0.933 211 K CB 0.146 32.703 32.500 0.095 0.000 0.721 211 K HN 0.211 nan 8.250 nan 0.000 0.447 212 E N -0.019 120.276 120.200 0.158 0.000 2.140 212 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 212 E C 1.836 178.549 176.600 0.188 0.000 0.973 212 E CA 0.375 56.894 56.400 0.199 0.000 0.829 212 E CB 0.006 29.761 29.700 0.091 0.000 0.781 212 E HN 0.133 nan 8.360 nan 0.000 0.466 213 L N 1.729 122.983 121.223 0.052 0.000 2.079 213 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 213 L C 1.967 178.816 176.870 -0.034 0.000 1.081 213 L CA 1.805 56.634 54.840 -0.018 0.000 0.752 213 L CB -0.296 41.730 42.059 -0.055 0.000 0.896 213 L HN 0.080 nan 8.230 nan 0.000 0.433 214 Q N -1.584 118.181 119.800 -0.060 0.000 2.439 214 Q HA -0.164 4.176 4.340 -0.000 0.000 0.211 214 Q C 1.663 177.452 176.000 -0.351 0.000 0.978 214 Q CA 1.216 56.889 55.803 -0.216 0.000 0.897 214 Q CB -0.150 28.418 28.738 -0.284 0.000 0.956 214 Q HN 0.531 nan 8.270 nan 0.000 0.483 215 F N -0.127 119.781 119.950 -0.069 0.000 2.776 215 F HA 0.151 4.677 4.527 -0.000 0.000 0.300 215 F C 0.830 176.542 175.800 -0.147 0.000 1.116 215 F CA 0.068 58.022 58.000 -0.076 0.000 1.375 215 F CB 0.495 39.474 39.000 -0.035 0.000 1.109 215 F HN -0.082 nan 8.300 nan 0.000 0.585 216 I N 2.561 123.087 120.570 -0.073 0.000 2.256 216 I HA 0.151 4.321 4.170 -0.000 0.000 0.294 216 I C -0.188 175.752 176.117 -0.294 0.000 1.127 216 I CA -0.234 60.892 61.300 -0.290 0.000 1.247 216 I CB -0.097 37.770 38.000 -0.222 0.000 1.460 216 I HN -0.162 nan 8.210 nan 0.000 0.511 217 R N 5.341 125.653 120.500 -0.313 0.000 2.229 217 R HA 0.245 4.585 4.340 -0.000 0.000 0.332 217 R C 0.655 176.809 176.300 -0.243 0.000 0.989 217 R CA -0.232 55.736 56.100 -0.220 0.000 0.842 217 R CB 1.860 32.069 30.300 -0.151 0.000 1.119 217 R HN 0.549 nan 8.270 nan 0.000 0.456 218 V N -0.550 119.256 119.914 -0.179 0.000 3.528 218 V HA 0.100 4.220 4.120 -0.000 0.000 0.294 218 V C 1.459 177.513 176.094 -0.067 0.000 1.404 218 V CA 0.188 62.406 62.300 -0.137 0.000 1.065 218 V CB 0.710 32.466 31.823 -0.111 0.000 0.904 218 V HN 0.445 nan 8.190 nan 0.000 0.435 219 S N 1.913 117.577 115.700 -0.060 0.000 2.374 219 S HA -0.214 4.256 4.470 -0.000 0.000 0.227 219 S C 2.158 176.747 174.600 -0.018 0.000 1.037 219 S CA 2.279 60.459 58.200 -0.033 0.000 1.024 219 S CB -0.415 62.763 63.200 -0.036 0.000 0.861 219 S HN 0.741 nan 8.310 nan 0.000 0.456 220 S N 1.375 117.060 115.700 -0.024 0.000 2.383 220 S HA -0.031 4.439 4.470 -0.000 0.000 0.229 220 S C 1.766 176.374 174.600 0.013 0.000 1.030 220 S CA 1.074 59.271 58.200 -0.006 0.000 1.002 220 S CB -0.416 62.779 63.200 -0.009 0.000 0.829 220 S HN 0.429 nan 8.310 nan 0.000 0.467 221 I N 1.202 121.778 120.570 0.010 0.000 2.202 221 I HA -0.167 4.003 4.170 -0.000 0.000 0.242 221 I C 2.081 178.237 176.117 0.065 0.000 1.091 221 I CA 1.047 62.379 61.300 0.054 0.000 1.368 221 I CB -0.369 37.660 38.000 0.049 0.000 1.058 221 I HN 0.218 nan 8.210 nan 0.000 0.410 222 L N 0.548 121.796 121.223 0.042 0.000 2.046 222 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 222 L C 2.607 179.496 176.870 0.032 0.000 1.077 222 L CA 1.486 56.349 54.840 0.039 0.000 0.747 222 L CB -0.552 41.522 42.059 0.025 0.000 0.896 222 L HN 0.224 nan 8.230 nan 0.000 0.432 223 K N 0.465 120.879 120.400 0.023 0.000 2.211 223 K HA -0.150 4.169 4.320 -0.000 0.000 0.203 223 K C 0.680 177.295 176.600 0.025 0.000 1.050 223 K CA 0.421 56.719 56.287 0.019 0.000 0.945 223 K CB 0.189 32.696 32.500 0.011 0.000 0.732 223 K HN -0.015 nan 8.250 nan 0.000 0.451 224 E N 0.004 120.225 120.200 0.035 0.000 2.257 224 E HA 0.072 4.422 4.350 -0.000 0.000 0.278 224 E C 0.031 176.655 176.600 0.040 0.000 1.049 224 E CA 0.048 56.471 56.400 0.039 0.000 0.876 224 E CB 1.411 31.142 29.700 0.052 0.000 1.035 224 E HN 0.246 nan 8.360 nan 0.000 0.419 225 A N 4.541 127.379 122.820 0.031 0.000 1.984 225 A HA -0.025 4.295 4.320 -0.000 0.000 0.214 225 A C 0.933 178.533 177.584 0.027 0.000 1.173 225 A CA 0.511 52.565 52.037 0.027 0.000 0.673 225 A CB -0.142 18.871 19.000 0.021 0.000 0.830 225 A HN 0.682 nan 8.150 nan 0.000 0.453 226 D N 0.254 120.671 120.400 0.028 0.000 2.371 226 D HA 0.093 4.733 4.640 -0.000 0.000 0.256 226 D C 0.514 176.833 176.300 0.031 0.000 1.193 226 D CA 0.050 54.065 54.000 0.025 0.000 0.881 226 D CB 0.764 41.577 40.800 0.023 0.000 1.143 226 D HN 0.243 nan 8.370 nan 0.000 0.473 227 K N 2.874 123.289 120.400 0.024 0.000 2.032 227 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 227 K C 1.630 178.243 176.600 0.022 0.000 1.048 227 K CA 1.306 57.606 56.287 0.022 0.000 0.927 227 K CB 0.075 32.579 32.500 0.007 0.000 0.712 227 K HN 0.367 nan 8.250 nan 0.000 0.441 228 E N 1.299 121.509 120.200 0.016 0.000 2.077 228 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 228 E C 1.613 178.232 176.600 0.032 0.000 0.989 228 E CA 1.589 57.998 56.400 0.014 0.000 0.800 228 E CB 0.142 29.846 29.700 0.008 0.000 0.746 228 E HN 0.153 nan 8.360 nan 0.000 0.452 229 K N 0.033 120.456 120.400 0.039 0.000 2.057 229 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 229 K C 2.244 178.894 176.600 0.083 0.000 1.050 229 K CA 1.068 57.386 56.287 0.052 0.000 0.935 229 K CB -0.115 32.410 32.500 0.042 0.000 0.715 229 K HN 0.005 nan 8.250 nan 0.000 0.439 230 K N 1.216 121.673 120.400 0.095 0.000 2.063 230 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 230 K C 2.096 178.849 176.600 0.255 0.000 1.048 230 K CA 1.166 57.545 56.287 0.154 0.000 0.928 230 K CB -0.077 32.502 32.500 0.132 0.000 0.713 230 K HN 0.076 nan 8.250 nan 0.000 0.442 231 L N 0.491 121.809 121.223 0.160 0.000 2.083 231 L HA -0.166 4.173 4.340 -0.000 0.000 0.209 231 L C 2.256 179.247 176.870 0.202 0.000 1.083 231 L CA 0.996 55.912 54.840 0.126 0.000 0.752 231 L CB -0.230 41.819 42.059 -0.016 0.000 0.899 231 L HN 0.176 nan 8.230 nan 0.000 0.433 232 E N 0.289 120.572 120.200 0.138 0.000 2.338 232 E HA -0.144 4.206 4.350 -0.000 0.000 0.197 232 E C 2.008 178.688 176.600 0.134 0.000 1.007 232 E CA 0.804 57.268 56.400 0.106 0.000 0.849 232 E CB -0.128 29.610 29.700 0.063 0.000 0.774 232 E HN 0.426 nan 8.360 nan 0.000 0.506 233 L N -0.437 120.895 121.223 0.181 0.000 2.478 233 L HA 0.064 4.404 4.340 -0.000 0.000 0.223 233 L C 0.353 177.275 176.870 0.086 0.000 1.140 233 L CA -0.259 54.655 54.840 0.123 0.000 0.842 233 L CB -0.152 41.957 42.059 0.083 0.000 0.953 233 L HN 0.019 nan 8.230 nan 0.000 0.452 234 F N 1.237 121.206 119.950 0.031 0.000 2.444 234 F HA 0.124 4.650 4.527 -0.001 0.000 0.331 234 F C -0.957 174.742 175.800 -0.169 0.000 1.167 234 F CA -1.773 56.166 58.000 -0.102 0.000 1.262 234 F CB -0.005 38.939 39.000 -0.094 0.000 1.196 234 F HN -0.181 nan 8.300 nan 0.000 0.583 235 P HA -0.100 nan 4.420 nan 0.000 0.241 235 P C -0.833 176.503 177.300 0.061 0.000 1.191 235 P CA 1.240 64.252 63.100 -0.147 0.000 0.771 235 P CB 0.168 31.658 31.700 -0.350 0.000 0.929 236 Y N -0.085 120.180 120.300 -0.059 0.000 2.513 236 Y HA 0.574 5.124 4.550 -0.000 0.000 0.340 236 Y C -1.323 174.570 175.900 -0.011 0.000 1.055 236 Y CA -1.104 56.973 58.100 -0.038 0.000 1.020 236 Y CB 1.659 40.083 38.460 -0.060 0.000 1.301 236 Y HN -0.319 nan 8.280 nan 0.000 0.453 237 Q N 3.996 123.438 119.800 -0.597 0.000 2.372 237 Q HA 0.477 4.817 4.340 -0.000 0.000 0.273 237 Q C -1.080 174.456 176.000 -0.773 0.000 1.078 237 Q CA -0.790 54.708 55.803 -0.509 0.000 0.806 237 Q CB 2.145 30.744 28.738 -0.231 0.000 1.332 237 Q HN 0.805 nan 8.270 nan 0.000 0.435 238 N N -0.164 118.227 118.700 -0.515 0.000 3.574 238 N HA 0.274 5.014 4.740 -0.000 0.000 0.340 238 N C -0.466 174.946 175.510 -0.164 0.000 1.650 238 N CA -0.636 52.201 53.050 -0.355 0.000 0.762 238 N CB 0.124 38.427 38.487 -0.307 0.000 2.206 238 N HN 0.352 nan 8.380 nan 0.000 0.621 239 N N -1.068 117.578 118.700 -0.090 0.000 2.270 239 N HA 0.135 4.875 4.740 -0.000 0.000 0.198 239 N C -0.698 174.797 175.510 -0.025 0.000 1.117 239 N CA -0.072 52.947 53.050 -0.050 0.000 0.845 239 N CB 0.121 38.589 38.487 -0.032 0.000 0.980 239 N HN 0.510 nan 8.380 nan 0.000 0.486 240 S N -0.366 115.322 115.700 -0.020 0.000 2.610 240 S HA 0.268 4.738 4.470 -0.000 0.000 0.273 240 S C 0.830 175.442 174.600 0.019 0.000 1.274 240 S CA -0.380 57.832 58.200 0.021 0.000 1.023 240 S CB 0.881 64.111 63.200 0.049 0.000 0.962 240 S HN 0.200 nan 8.310 nan 0.000 0.523 241 K N 2.233 122.663 120.400 0.050 0.000 2.358 241 K HA 0.100 4.420 4.320 -0.000 0.000 0.197 241 K C 0.811 177.430 176.600 0.033 0.000 1.025 241 K CA -0.033 56.267 56.287 0.022 0.000 1.104 241 K CB 0.037 32.549 32.500 0.020 0.000 0.855 241 K HN 0.712 nan 8.250 nan 0.000 0.531 242 Y N 1.135 121.414 120.300 -0.035 0.000 2.070 242 Y HA -0.329 4.221 4.550 -0.001 0.000 0.280 242 Y C 1.933 177.797 175.900 -0.060 0.000 1.148 242 Y CA 1.595 59.677 58.100 -0.030 0.000 1.125 242 Y CB -0.233 38.219 38.460 -0.012 0.000 0.975 242 Y HN -0.231 nan 8.280 nan 0.000 0.492 243 V N 0.287 120.207 119.914 0.010 0.000 2.392 243 V HA -0.358 3.762 4.120 -0.000 0.000 0.249 243 V C 2.591 178.529 176.094 -0.260 0.000 1.059 243 V CA 1.790 63.995 62.300 -0.159 0.000 1.051 243 V CB -1.531 30.167 31.823 -0.209 0.000 0.658 243 V HN 0.595 nan 8.190 nan 0.000 0.455 244 A N -0.342 122.356 122.820 -0.203 0.000 1.933 244 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 244 A C 2.339 179.838 177.584 -0.142 0.000 1.175 244 A CA 2.214 54.148 52.037 -0.171 0.000 0.628 244 A CB -0.461 18.471 19.000 -0.114 0.000 0.814 244 A HN 0.554 nan 8.150 nan 0.000 0.444 245 K N -0.344 119.962 120.400 -0.157 0.000 2.026 245 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 245 K C 1.780 178.285 176.600 -0.157 0.000 1.048 245 K CA 1.472 57.670 56.287 -0.148 0.000 0.929 245 K CB -0.085 32.309 32.500 -0.176 0.000 0.713 245 K HN 0.212 nan 8.250 nan 0.000 0.439 246 K N 0.857 121.122 120.400 -0.225 0.000 2.148 246 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 246 K C 2.086 178.638 176.600 -0.079 0.000 1.050 246 K CA 0.676 56.865 56.287 -0.162 0.000 0.942 246 K CB -0.447 31.940 32.500 -0.189 0.000 0.724 246 K HN 0.182 nan 8.250 nan 0.000 0.446 247 L N 2.310 123.477 121.223 -0.093 0.000 2.083 247 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 247 L C 1.471 178.340 176.870 -0.001 0.000 1.083 247 L CA 1.854 56.675 54.840 -0.032 0.000 0.752 247 L CB -0.601 41.403 42.059 -0.093 0.000 0.899 247 L HN 0.077 nan 8.230 nan 0.000 0.433 248 D N -0.681 119.705 120.400 -0.023 0.000 2.190 248 D HA -0.171 4.469 4.640 -0.000 0.000 0.200 248 D C 2.166 178.470 176.300 0.006 0.000 0.992 248 D CA 1.645 55.641 54.000 -0.008 0.000 0.854 248 D CB -0.051 40.738 40.800 -0.019 0.000 0.936 248 D HN 0.587 nan 8.370 nan 0.000 0.462 249 S N -0.590 115.113 115.700 0.005 0.000 2.593 249 S HA 0.078 4.547 4.470 -0.000 0.000 0.217 249 S C 0.971 175.588 174.600 0.029 0.000 0.966 249 S CA -0.227 57.982 58.200 0.015 0.000 0.914 249 S CB -0.077 63.129 63.200 0.011 0.000 0.776 249 S HN 0.113 nan 8.310 nan 0.000 0.523 250 L N 2.873 124.120 121.223 0.039 0.000 2.360 250 L HA 0.433 4.773 4.340 -0.000 0.000 0.265 250 L C 0.897 177.801 176.870 0.057 0.000 1.066 250 L CA -0.282 54.591 54.840 0.055 0.000 0.929 250 L CB 0.640 42.746 42.059 0.079 0.000 1.306 250 L HN 0.354 nan 8.230 nan 0.000 0.434 251 T N -3.253 111.327 114.554 0.044 0.000 2.958 251 T HA 0.202 4.552 4.350 -0.000 0.000 0.256 251 T C 0.702 175.422 174.700 0.032 0.000 0.983 251 T CA -0.276 61.847 62.100 0.038 0.000 0.924 251 T CB 0.546 69.433 68.868 0.031 0.000 1.136 251 T HN 0.201 nan 8.240 nan 0.000 0.506 252 Q N 1.388 121.206 119.800 0.031 0.000 2.257 252 Q HA 0.436 4.776 4.340 -0.000 0.000 0.262 252 Q C -2.159 173.855 176.000 0.023 0.000 0.997 252 Q CA -2.761 53.057 55.803 0.025 0.000 0.873 252 Q CB 1.683 30.435 28.738 0.023 0.000 1.312 252 Q HN 0.004 nan 8.270 nan 0.000 0.450 253 P HA -0.156 nan 4.420 nan 0.000 0.219 253 P C 1.075 178.383 177.300 0.014 0.000 1.146 253 P CA 1.418 64.525 63.100 0.012 0.000 0.808 253 P CB 0.275 31.978 31.700 0.006 0.000 0.779 254 S N -2.193 113.518 115.700 0.018 0.000 2.474 254 S HA -0.116 4.354 4.470 -0.000 0.000 0.235 254 S C 1.019 175.637 174.600 0.030 0.000 0.997 254 S CA 0.509 58.722 58.200 0.022 0.000 0.949 254 S CB -0.776 62.438 63.200 0.024 0.000 0.766 254 S HN 0.239 nan 8.310 nan 0.000 0.517 258 K N 1.055 121.476 120.400 0.034 0.000 2.097 258 K HA 0.073 4.393 4.320 -0.000 0.000 0.206 258 K C 2.006 178.660 176.600 0.090 0.000 1.049 258 K CA 1.135 57.456 56.287 0.057 0.000 0.933 258 K CB -0.159 32.386 32.500 0.075 0.000 0.717 258 K HN 0.084 nan 8.250 nan 0.000 0.442 259 L N 1.825 123.103 121.223 0.093 0.000 2.093 259 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 259 L C 0.934 177.891 176.870 0.146 0.000 1.085 259 L CA 1.412 56.335 54.840 0.139 0.000 0.755 259 L CB -0.331 41.792 42.059 0.106 0.000 0.904 259 L HN 0.147 nan 8.230 nan 0.000 0.435 263 Y N -0.413 120.087 120.300 0.334 0.000 2.145 263 Y HA -0.315 4.235 4.550 -0.000 0.000 0.286 263 Y C 2.461 178.502 175.900 0.235 0.000 1.145 263 Y CA 2.740 60.964 58.100 0.207 0.000 1.148 263 Y CB -0.244 38.181 38.460 -0.059 0.000 0.981 263 Y HN 0.381 nan 8.280 nan 0.000 0.507 264 Y N -0.074 120.419 120.300 0.321 0.000 2.242 264 Y HA -0.228 4.322 4.550 -0.000 0.000 0.291 264 Y C 2.254 178.205 175.900 0.084 0.000 1.137 264 Y CA 1.578 59.791 58.100 0.188 0.000 1.181 264 Y CB -0.549 38.007 38.460 0.160 0.000 0.989 264 Y HN 0.320 nan 8.280 nan 0.000 0.527 265 L N -0.726 120.613 121.223 0.193 0.000 2.046 265 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 265 L C 2.642 179.517 176.870 0.009 0.000 1.077 265 L CA 2.286 57.175 54.840 0.082 0.000 0.747 265 L CB -1.276 40.874 42.059 0.153 0.000 0.896 265 L HN 0.248 nan 8.230 nan 0.000 0.432 266 S N -0.768 114.978 115.700 0.077 0.000 2.359 266 S HA -0.226 4.243 4.470 -0.000 0.000 0.224 266 S C 2.052 176.631 174.600 -0.035 0.000 1.035 266 S CA 1.803 60.053 58.200 0.084 0.000 1.018 266 S CB -0.640 62.675 63.200 0.191 0.000 0.876 266 S HN 0.482 nan 8.310 nan 0.000 0.448 267 L N 1.563 122.684 121.223 -0.170 0.000 2.017 267 L HA 0.067 4.407 4.340 -0.000 0.000 0.208 267 L C 2.200 178.835 176.870 -0.391 0.000 1.073 267 L CA 1.725 56.395 54.840 -0.284 0.000 0.745 267 L CB -0.745 41.122 42.059 -0.321 0.000 0.894 267 L HN 0.417 nan 8.230 nan 0.000 0.432 268 L N -1.328 119.621 121.223 -0.457 0.000 2.046 268 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 268 L C 2.544 179.233 176.870 -0.303 0.000 1.077 268 L CA 1.223 55.790 54.840 -0.456 0.000 0.747 268 L CB -0.564 41.226 42.059 -0.448 0.000 0.896 268 L HN 0.316 nan 8.230 nan 0.000 0.432 269 L N -0.515 120.574 121.223 -0.224 0.000 2.046 269 L HA -0.144 4.195 4.340 -0.000 0.000 0.208 269 L C 2.679 179.329 176.870 -0.367 0.000 1.077 269 L CA 1.387 56.138 54.840 -0.150 0.000 0.747 269 L CB -1.090 40.960 42.059 -0.016 0.000 0.896 269 L HN 0.322 nan 8.230 nan 0.000 0.432 270 G N -0.529 107.827 108.800 -0.740 0.000 2.440 270 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 270 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 270 G C 1.576 176.046 174.900 -0.716 0.000 1.154 270 G CA 0.970 45.154 45.100 -1.527 0.000 0.767 270 G HN 0.201 nan 8.290 nan 0.000 0.552 271 V N -0.272 119.385 119.914 -0.428 0.000 2.307 271 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 271 V C 2.260 178.250 176.094 -0.172 0.000 1.045 271 V CA 1.722 63.862 62.300 -0.266 0.000 1.024 271 V CB -0.720 30.934 31.823 -0.281 0.000 0.651 271 V HN 0.459 nan 8.190 nan 0.000 0.449 272 Y N 1.397 121.533 120.300 -0.273 0.000 2.128 272 Y HA -0.246 4.304 4.550 -0.000 0.000 0.284 272 Y C 2.548 178.358 175.900 -0.149 0.000 1.154 272 Y CA 2.162 60.149 58.100 -0.187 0.000 1.149 272 Y CB -0.196 38.155 38.460 -0.183 0.000 0.976 272 Y HN 0.348 nan 8.280 nan 0.000 0.505 273 E N -0.515 119.576 120.200 -0.182 0.000 2.268 273 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 273 E C 0.636 177.133 176.600 -0.172 0.000 0.995 273 E CA 0.794 57.083 56.400 -0.184 0.000 0.836 273 E CB -0.104 29.581 29.700 -0.025 0.000 0.763 273 E HN 0.512 nan 8.360 nan 0.000 0.491 274 N N 1.138 119.732 118.700 -0.177 0.000 2.380 274 N HA 0.027 4.767 4.740 -0.000 0.000 0.255 274 N C 0.930 176.390 175.510 -0.084 0.000 1.158 274 N CA -0.021 52.964 53.050 -0.109 0.000 0.878 274 N CB 0.447 38.882 38.487 -0.087 0.000 1.138 274 N HN 0.249 nan 8.380 nan 0.000 0.509 275 R N 0.364 120.786 120.500 -0.130 0.000 2.241 275 R HA 0.011 4.351 4.340 -0.000 0.000 0.224 275 R C 1.234 177.522 176.300 -0.020 0.000 1.101 275 R CA 0.740 56.798 56.100 -0.069 0.000 0.995 275 R CB -0.170 30.040 30.300 -0.149 0.000 0.870 275 R HN 0.084 nan 8.270 nan 0.000 0.463 276 R N 1.010 121.479 120.500 -0.052 0.000 2.236 276 R HA 0.127 4.467 4.340 -0.000 0.000 0.208 276 R C 0.259 176.525 176.300 -0.057 0.000 1.036 276 R CA 0.204 56.277 56.100 -0.045 0.000 1.001 276 R CB 0.152 30.419 30.300 -0.055 0.000 0.896 276 R HN -0.014 nan 8.270 nan 0.000 0.464 277 V N 2.651 122.538 119.914 -0.045 0.000 2.585 277 V HA -0.054 4.065 4.120 -0.000 0.000 0.296 277 V C 0.608 176.567 176.094 -0.225 0.000 1.035 277 V CA 0.547 62.807 62.300 -0.067 0.000 1.084 277 V CB 1.039 32.864 31.823 0.004 0.000 0.953 277 V HN 0.250 nan 8.190 nan 0.000 0.483 278 N N 3.044 121.540 118.700 -0.340 0.000 2.200 278 N HA 0.147 4.887 4.740 -0.000 0.000 0.224 278 N C -0.329 174.765 175.510 -0.692 0.000 1.179 278 N CA -0.174 52.473 53.050 -0.671 0.000 0.877 278 N CB 0.094 38.383 38.487 -0.331 0.000 1.072 278 N HN 0.943 nan 8.380 nan 0.000 0.519 279 N N -1.992 116.509 118.700 -0.332 0.000 2.331 279 N HA 0.180 4.919 4.740 -0.000 0.000 0.280 279 N C 0.383 176.034 175.510 0.235 0.000 1.155 279 N CA -0.774 52.280 53.050 0.007 0.000 0.822 279 N CB 1.753 40.233 38.487 -0.011 0.000 1.619 279 N HN -0.268 nan 8.380 nan 0.000 0.476 280 K N 0.339 120.899 120.400 0.267 0.000 2.020 280 K HA -0.167 4.153 4.320 -0.000 0.000 0.212 280 K C 0.899 177.548 176.600 0.082 0.000 1.050 280 K CA 2.433 58.814 56.287 0.157 0.000 0.929 280 K CB -0.503 32.047 32.500 0.082 0.000 0.714 280 K HN 0.710 nan 8.250 nan 0.000 0.443 281 T N 1.107 115.695 114.554 0.056 0.000 2.684 281 T HA -0.141 4.208 4.350 -0.000 0.000 0.267 281 T C 1.723 176.442 174.700 0.032 0.000 1.036 281 T CA 1.708 63.827 62.100 0.031 0.000 1.148 281 T CB -0.129 68.749 68.868 0.018 0.000 0.863 281 T HN 0.323 nan 8.240 nan 0.000 0.436 282 K N 0.278 120.698 120.400 0.034 0.000 2.097 282 K HA 0.014 4.334 4.320 -0.000 0.000 0.206 282 K C 2.166 178.789 176.600 0.038 0.000 1.049 282 K CA 0.701 57.003 56.287 0.025 0.000 0.933 282 K CB -0.291 32.213 32.500 0.005 0.000 0.717 282 K HN 0.124 nan 8.250 nan 0.000 0.442 283 L N 1.325 122.588 121.223 0.067 0.000 2.027 283 L HA -0.126 4.214 4.340 -0.000 0.000 0.206 283 L C 1.779 178.667 176.870 0.030 0.000 1.074 283 L CA 1.526 56.404 54.840 0.063 0.000 0.745 283 L CB -0.345 41.776 42.059 0.105 0.000 0.898 283 L HN 0.125 nan 8.230 nan 0.000 0.433 284 L N -0.603 120.637 121.223 0.028 0.000 2.127 284 L HA -0.242 4.098 4.340 -0.000 0.000 0.211 284 L C 2.429 179.315 176.870 0.028 0.000 1.089 284 L CA 1.455 56.307 54.840 0.020 0.000 0.757 284 L CB -0.675 41.394 42.059 0.016 0.000 0.899 284 L HN 0.384 nan 8.230 nan 0.000 0.434 285 E N -0.277 119.940 120.200 0.028 0.000 2.265 285 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 285 E C 1.960 178.583 176.600 0.039 0.000 0.996 285 E CA 0.574 56.990 56.400 0.028 0.000 0.832 285 E CB 0.104 29.817 29.700 0.021 0.000 0.756 285 E HN 0.367 nan 8.360 nan 0.000 0.491 286 R N -0.133 120.396 120.500 0.049 0.000 2.280 286 R HA 0.200 4.540 4.340 -0.000 0.000 0.195 286 R C 0.809 177.191 176.300 0.137 0.000 0.935 286 R CA 0.240 56.389 56.100 0.083 0.000 1.033 286 R CB -0.001 30.343 30.300 0.073 0.000 0.964 286 R HN 0.142 nan 8.270 nan 0.000 0.489 287 L N 0.291 121.572 121.223 0.096 0.000 2.365 287 L HA 0.352 4.692 4.340 -0.000 0.000 0.267 287 L C 0.412 177.333 176.870 0.085 0.000 1.033 287 L CA -0.863 54.048 54.840 0.118 0.000 0.802 287 L CB 0.741 42.828 42.059 0.047 0.000 1.267 287 L HN -0.147 nan 8.230 nan 0.000 0.457 288 N N -0.047 118.702 118.700 0.081 0.000 3.271 288 N HA 0.112 4.852 4.740 -0.000 0.000 0.303 288 N C -0.604 174.939 175.510 0.056 0.000 1.415 288 N CA -0.071 53.014 53.050 0.057 0.000 1.159 288 N CB -0.010 38.508 38.487 0.052 0.000 1.432 288 N HN 0.579 nan 8.380 nan 0.000 0.521 289 S N 0.501 116.231 115.700 0.051 0.000 3.550 289 S HA -0.122 4.348 4.470 -0.000 0.000 0.372 289 S C -2.260 172.387 174.600 0.077 0.000 0.966 289 S CA 0.205 58.437 58.200 0.053 0.000 1.229 289 S CB -1.422 61.808 63.200 0.050 0.000 0.917 289 S HN 0.597 nan 8.310 nan 0.000 0.496 290 P HA 0.349 nan 4.420 nan 0.000 0.272 290 P C -2.609 174.754 177.300 0.104 0.000 1.230 290 P CA -1.409 61.772 63.100 0.135 0.000 0.788 290 P CB -0.286 31.467 31.700 0.088 0.000 0.949 291 P HA 0.029 nan 4.420 nan 0.000 0.261 291 P C 1.034 178.321 177.300 -0.022 0.000 1.183 291 P CA 0.329 63.455 63.100 0.043 0.000 0.761 291 P CB 0.225 31.967 31.700 0.070 0.000 0.785 292 E N 3.427 123.591 120.200 -0.061 0.000 2.147 292 E HA -0.239 4.111 4.350 -0.000 0.000 0.199 292 E C 1.548 178.082 176.600 -0.110 0.000 1.005 292 E CA 0.919 57.275 56.400 -0.074 0.000 0.810 292 E CB -0.249 29.408 29.700 -0.071 0.000 0.736 292 E HN 0.486 nan 8.360 nan 0.000 0.460 293 I N 0.414 120.858 120.570 -0.211 0.000 2.335 293 I HA -0.302 3.868 4.170 -0.000 0.000 0.251 293 I C 1.896 177.954 176.117 -0.097 0.000 1.129 293 I CA 0.993 62.152 61.300 -0.235 0.000 1.402 293 I CB 0.057 37.744 38.000 -0.521 0.000 1.069 293 I HN 0.232 nan 8.210 nan 0.000 0.424 294 L N -0.514 120.691 121.223 -0.030 0.000 2.056 294 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 294 L C 2.515 179.409 176.870 0.040 0.000 1.078 294 L CA 0.903 55.801 54.840 0.096 0.000 0.749 294 L CB -0.746 41.432 42.059 0.199 0.000 0.901 294 L HN 0.102 nan 8.230 nan 0.000 0.433 295 V N -0.238 119.663 119.914 -0.022 0.000 2.358 295 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 295 V C 2.161 178.209 176.094 -0.078 0.000 1.047 295 V CA 1.785 64.043 62.300 -0.070 0.000 1.035 295 V CB -0.505 31.277 31.823 -0.068 0.000 0.658 295 V HN 0.419 nan 8.190 nan 0.000 0.452 296 D N 0.701 121.064 120.400 -0.061 0.000 2.123 296 D HA -0.135 4.504 4.640 -0.000 0.000 0.196 296 D C 2.206 178.483 176.300 -0.038 0.000 0.992 296 D CA 1.742 55.707 54.000 -0.060 0.000 0.833 296 D CB -0.541 40.224 40.800 -0.059 0.000 0.954 296 D HN 0.482 nan 8.370 nan 0.000 0.455 297 G N 0.803 109.602 108.800 -0.001 0.000 2.418 297 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 297 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 297 G C 1.845 176.805 174.900 0.101 0.000 1.158 297 G CA 0.322 45.453 45.100 0.051 0.000 0.771 297 G HN 0.262 nan 8.290 nan 0.000 0.545 298 I N 0.403 121.020 120.570 0.079 0.000 2.202 298 I HA -0.113 4.056 4.170 -0.000 0.000 0.242 298 I C 2.686 178.821 176.117 0.030 0.000 1.091 298 I CA 0.672 62.024 61.300 0.087 0.000 1.368 298 I CB -0.159 37.722 38.000 -0.198 0.000 1.058 298 I HN 0.123 nan 8.210 nan 0.000 0.410 299 L N -0.443 120.697 121.223 -0.139 0.000 2.083 299 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 299 L C 2.643 179.429 176.870 -0.140 0.000 1.083 299 L CA 1.125 55.805 54.840 -0.267 0.000 0.752 299 L CB -0.649 41.204 42.059 -0.344 0.000 0.899 299 L HN 0.170 nan 8.230 nan 0.000 0.433 300 S N -0.321 115.334 115.700 -0.075 0.000 2.382 300 S HA -0.106 4.363 4.470 -0.000 0.000 0.228 300 S C 1.971 176.517 174.600 -0.090 0.000 1.027 300 S CA 1.250 59.413 58.200 -0.063 0.000 0.991 300 S CB -0.065 63.109 63.200 -0.042 0.000 0.823 300 S HN 0.418 nan 8.310 nan 0.000 0.469 301 R N -1.127 119.315 120.500 -0.097 0.000 2.335 301 R HA 0.256 4.596 4.340 -0.000 0.000 0.210 301 R C 0.226 176.213 176.300 -0.522 0.000 0.892 301 R CA 0.294 56.210 56.100 -0.307 0.000 1.048 301 R CB 0.225 30.276 30.300 -0.415 0.000 1.067 301 R HN 0.354 nan 8.270 nan 0.000 0.524 302 F N 0.377 120.212 119.950 -0.191 0.000 2.724 302 F HA 0.183 4.710 4.527 -0.000 0.000 0.310 302 F C 0.614 176.308 175.800 -0.177 0.000 1.107 302 F CA -0.442 57.443 58.000 -0.192 0.000 1.218 302 F CB 1.203 40.070 39.000 -0.222 0.000 1.042 302 F HN -0.168 nan 8.300 nan 0.000 0.540 303 T N -2.561 111.959 114.554 -0.057 0.000 2.865 303 T HA 0.670 5.020 4.350 -0.000 0.000 0.294 303 T C -0.869 173.730 174.700 -0.168 0.000 1.119 303 T CA -0.781 61.255 62.100 -0.106 0.000 1.007 303 T CB 1.951 70.744 68.868 -0.126 0.000 1.225 303 T HN -0.292 nan 8.240 nan 0.000 0.515 304 V N 3.095 122.822 119.914 -0.313 0.000 2.334 304 V HA 0.326 4.446 4.120 -0.000 0.000 0.267 304 V C 0.264 176.272 176.094 -0.143 0.000 1.040 304 V CA -0.992 61.101 62.300 -0.344 0.000 0.866 304 V CB 0.266 31.660 31.823 -0.715 0.000 1.019 304 V HN 0.730 nan 8.190 nan 0.000 0.468 305 I N 4.781 125.335 120.570 -0.026 0.000 2.710 305 I HA 0.091 4.261 4.170 -0.000 0.000 0.286 305 I C 0.885 177.062 176.117 0.100 0.000 1.181 305 I CA 0.226 61.566 61.300 0.068 0.000 1.430 305 I CB 0.429 38.452 38.000 0.038 0.000 1.367 305 I HN 0.562 nan 8.210 nan 0.000 0.577 306 K N 7.496 127.982 120.400 0.144 0.000 2.262 306 K HA 0.257 4.577 4.320 -0.000 0.000 0.288 306 K C -2.121 174.538 176.600 0.099 0.000 1.090 306 K CA -1.314 55.056 56.287 0.139 0.000 0.918 306 K CB 0.239 32.820 32.500 0.134 0.000 1.139 306 K HN 0.379 nan 8.250 nan 0.000 0.462 307 P HA 0.297 nan 4.420 nan 0.000 0.276 307 P C -0.278 177.064 177.300 0.069 0.000 1.244 307 P CA -0.408 62.731 63.100 0.066 0.000 0.801 307 P CB 1.311 33.042 31.700 0.053 0.000 1.006 308 G N 0.924 109.764 108.800 0.068 0.000 2.249 308 G HA2 0.008 3.968 3.960 -0.000 0.000 0.252 308 G HA3 0.008 3.968 3.960 -0.000 0.000 0.252 308 G C 0.159 175.113 174.900 0.090 0.000 1.697 308 G CA -0.512 44.638 45.100 0.083 0.000 0.916 308 G HN 0.292 nan 8.290 nan 0.000 0.725 309 Q N 1.310 121.166 119.800 0.093 0.000 2.119 309 Q HA -0.037 4.303 4.340 -0.000 0.000 0.201 309 Q C 2.113 178.179 176.000 0.110 0.000 0.972 309 Q CA 1.486 57.339 55.803 0.083 0.000 0.847 309 Q CB -0.077 28.703 28.738 0.070 0.000 0.903 309 Q HN 0.718 nan 8.270 nan 0.000 0.433 310 F N 1.149 121.105 119.950 0.009 0.000 2.084 310 F HA -0.086 4.441 4.527 -0.001 0.000 0.296 310 F C 2.168 177.974 175.800 0.009 0.000 1.111 310 F CA 1.814 59.819 58.000 0.008 0.000 1.224 310 F CB -0.510 38.493 39.000 0.006 0.000 0.991 310 F HN 0.108 nan 8.300 nan 0.000 0.471 311 G N -0.030 108.870 108.800 0.167 0.000 2.418 311 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.217 311 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.217 311 G C 1.788 176.679 174.900 -0.015 0.000 1.158 311 G CA 0.764 45.902 45.100 0.063 0.000 0.771 311 G HN 0.353 nan 8.290 nan 0.000 0.545 312 R N 0.715 121.219 120.500 0.007 0.000 2.159 312 R HA -0.120 4.220 4.340 -0.000 0.000 0.237 312 R C 2.862 179.136 176.300 -0.042 0.000 1.131 312 R CA 1.734 57.831 56.100 -0.004 0.000 0.982 312 R CB -0.174 30.134 30.300 0.013 0.000 0.868 312 R HN 0.516 nan 8.270 nan 0.000 0.453 313 S N -0.371 115.275 115.700 -0.090 0.000 2.428 313 S HA -0.065 4.405 4.470 -0.000 0.000 0.230 313 S C 1.551 176.068 174.600 -0.139 0.000 1.014 313 S CA 0.726 58.852 58.200 -0.122 0.000 0.957 313 S CB 0.112 63.208 63.200 -0.174 0.000 0.784 313 S HN 0.335 nan 8.310 nan 0.000 0.499 314 K N 0.377 120.682 120.400 -0.159 0.000 2.099 314 K HA 0.275 4.595 4.320 -0.000 0.000 0.203 314 K C 0.126 176.689 176.600 -0.062 0.000 1.047 314 K CA 0.884 57.094 56.287 -0.128 0.000 0.963 314 K CB 0.075 32.485 32.500 -0.150 0.000 0.759 314 K HN 0.380 nan 8.250 nan 0.000 0.451 315 D N -1.588 118.791 120.400 -0.035 0.000 2.804 315 D HA 0.099 4.739 4.640 -0.000 0.000 0.309 315 D C -1.694 174.621 176.300 0.025 0.000 1.311 315 D CA -0.705 53.294 54.000 -0.002 0.000 0.765 315 D CB 0.968 41.773 40.800 0.008 0.000 1.293 315 D HN -0.154 nan 8.370 nan 0.000 0.434 316 R N 0.910 121.442 120.500 0.054 0.000 2.196 316 R HA 0.646 4.986 4.340 -0.000 0.000 0.340 316 R C -0.877 175.526 176.300 0.172 0.000 1.043 316 R CA -0.075 56.079 56.100 0.091 0.000 0.883 316 R CB 0.434 30.777 30.300 0.072 0.000 1.078 316 R HN 0.213 nan 8.270 nan 0.000 0.462 317 S N 3.886 119.677 115.700 0.151 0.000 2.565 317 S HA 0.594 5.064 4.470 -0.000 0.000 0.290 317 S C -1.349 173.381 174.600 0.216 0.000 1.150 317 S CA -0.542 57.733 58.200 0.125 0.000 1.058 317 S CB 1.037 64.269 63.200 0.053 0.000 1.032 317 S HN 0.596 nan 8.310 nan 0.000 0.510 318 Y N -0.215 120.125 120.300 0.067 0.000 2.779 318 Y HA 0.760 5.310 4.550 -0.000 0.000 0.340 318 Y C -1.594 174.401 175.900 0.158 0.000 1.252 318 Y CA -1.948 56.190 58.100 0.064 0.000 1.072 318 Y CB 0.629 39.081 38.460 -0.012 0.000 1.343 318 Y HN 0.640 nan 8.280 nan 0.000 0.450 319 F N -0.171 119.847 119.950 0.113 0.000 2.645 319 F HA 0.842 5.369 4.527 -0.001 0.000 0.310 319 F C -2.092 173.815 175.800 0.180 0.000 1.102 319 F CA -1.791 56.231 58.000 0.037 0.000 0.952 319 F CB 1.607 40.584 39.000 -0.039 0.000 1.326 319 F HN 0.446 nan 8.300 nan 0.000 0.456 320 I N 3.455 124.125 120.570 0.166 0.000 2.330 320 I HA 0.226 4.396 4.170 -0.000 0.000 0.286 320 I C -0.823 175.370 176.117 0.125 0.000 1.025 320 I CA -0.597 60.736 61.300 0.056 0.000 1.197 320 I CB 0.866 38.930 38.000 0.107 0.000 1.358 320 I HN 0.669 nan 8.210 nan 0.000 0.467 321 D N 7.072 127.480 120.400 0.013 0.000 2.423 321 D HA 0.289 4.929 4.640 -0.000 0.000 0.255 321 D C -2.148 174.212 176.300 0.099 0.000 1.174 321 D CA -2.247 51.850 54.000 0.162 0.000 1.008 321 D CB 0.472 41.374 40.800 0.169 0.000 1.101 321 D HN 0.087 nan 8.370 nan 0.000 0.516 322 P HA -0.154 nan 4.420 nan 0.000 0.216 322 P C 1.398 178.735 177.300 0.062 0.000 1.150 322 P CA 1.489 64.635 63.100 0.076 0.000 0.837 322 P CB 0.153 31.893 31.700 0.066 0.000 0.786 323 Q N -0.815 119.013 119.800 0.048 0.000 2.084 323 Q HA -0.117 4.222 4.340 -0.000 0.000 0.202 323 Q C 1.845 177.864 176.000 0.033 0.000 0.978 323 Q CA 1.175 56.998 55.803 0.033 0.000 0.844 323 Q CB -0.986 27.762 28.738 0.018 0.000 0.898 323 Q HN 0.393 nan 8.270 nan 0.000 0.426 324 N N 0.963 119.678 118.700 0.025 0.000 2.188 324 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 324 N C 1.639 177.211 175.510 0.103 0.000 1.018 324 N CA 0.841 53.917 53.050 0.043 0.000 0.858 324 N CB -0.075 38.415 38.487 0.005 0.000 0.989 324 N HN 0.418 nan 8.380 nan 0.000 0.426 325 E N 0.685 120.951 120.200 0.109 0.000 2.077 325 E HA -0.157 4.192 4.350 -0.000 0.000 0.193 325 E C 1.011 177.677 176.600 0.111 0.000 0.989 325 E CA 0.973 57.475 56.400 0.170 0.000 0.800 325 E CB -0.014 29.801 29.700 0.191 0.000 0.746 325 E HN 0.300 nan 8.360 nan 0.000 0.452 326 D N 0.521 120.964 120.400 0.072 0.000 2.117 326 D HA -0.153 4.486 4.640 -0.000 0.000 0.197 326 D C 1.784 178.118 176.300 0.056 0.000 0.987 326 D CA 0.998 55.020 54.000 0.036 0.000 0.829 326 D CB -0.134 40.685 40.800 0.031 0.000 0.961 326 D HN 0.060 nan 8.370 nan 0.000 0.460 327 K N 0.443 120.904 120.400 0.103 0.000 2.026 327 K HA -0.098 4.221 4.320 -0.000 0.000 0.208 327 K C 2.237 179.029 176.600 0.319 0.000 1.048 327 K CA 0.827 57.224 56.287 0.184 0.000 0.929 327 K CB -0.168 32.386 32.500 0.090 0.000 0.713 327 K HN 0.058 nan 8.250 nan 0.000 0.439 328 I N 1.288 122.009 120.570 0.252 0.000 2.163 328 I HA -0.332 3.837 4.170 -0.000 0.000 0.243 328 I C 2.230 178.316 176.117 -0.052 0.000 1.085 328 I CA 1.264 62.581 61.300 0.029 0.000 1.347 328 I CB -0.261 37.690 38.000 -0.080 0.000 1.044 328 I HN 0.187 nan 8.210 nan 0.000 0.408 329 L N -0.363 120.783 121.223 -0.129 0.000 2.046 329 L HA -0.263 4.077 4.340 -0.000 0.000 0.208 329 L C 2.704 179.478 176.870 -0.160 0.000 1.077 329 L CA 1.201 55.893 54.840 -0.247 0.000 0.747 329 L CB -0.682 41.196 42.059 -0.302 0.000 0.896 329 L HN 0.411 nan 8.230 nan 0.000 0.432 330 C N -1.383 117.889 119.300 -0.046 0.000 2.425 330 C HA -0.186 4.274 4.460 -0.000 0.000 0.277 330 C C 2.681 177.641 174.990 -0.050 0.000 1.280 330 C CA 0.312 59.286 59.018 -0.075 0.000 1.744 330 C CB -0.840 26.887 27.740 -0.022 0.000 1.989 330 C HN 0.439 nan 8.230 nan 0.000 0.491 331 Y N 0.800 121.076 120.300 -0.040 0.000 2.242 331 Y HA -0.057 4.493 4.550 -0.000 0.000 0.291 331 Y C 2.320 178.204 175.900 -0.026 0.000 1.137 331 Y CA 1.270 59.381 58.100 0.018 0.000 1.181 331 Y CB -0.528 38.046 38.460 0.190 0.000 0.989 331 Y HN 0.279 nan 8.280 nan 0.000 0.527 332 I N -0.603 119.996 120.570 0.048 0.000 2.179 332 I HA -0.336 3.834 4.170 -0.000 0.000 0.242 332 I C 2.083 178.168 176.117 -0.054 0.000 1.088 332 I CA 1.353 62.630 61.300 -0.038 0.000 1.357 332 I CB -0.461 37.439 38.000 -0.168 0.000 1.051 332 I HN 0.185 nan 8.210 nan 0.000 0.409 333 L N 0.288 121.417 121.223 -0.158 0.000 2.083 333 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 333 L C 2.841 179.694 176.870 -0.027 0.000 1.083 333 L CA 1.183 55.894 54.840 -0.216 0.000 0.752 333 L CB -0.835 40.806 42.059 -0.695 0.000 0.899 333 L HN 0.248 nan 8.230 nan 0.000 0.433 334 A N 0.606 123.383 122.820 -0.072 0.000 1.902 334 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 334 A C 2.207 179.890 177.584 0.164 0.000 1.181 334 A CA 1.548 53.571 52.037 -0.023 0.000 0.623 334 A CB -0.602 18.233 19.000 -0.275 0.000 0.818 334 A HN 0.348 nan 8.150 nan 0.000 0.443 335 I N -0.188 120.469 120.570 0.144 0.000 2.252 335 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 335 I C 1.184 177.392 176.117 0.153 0.000 1.102 335 I CA 0.415 61.826 61.300 0.185 0.000 1.385 335 I CB -0.375 37.722 38.000 0.161 0.000 1.064 335 I HN 0.266 nan 8.210 nan 0.000 0.414 339 L N 1.248 122.458 121.223 -0.020 0.000 2.201 339 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 339 L C 0.723 177.574 176.870 -0.030 0.000 1.105 339 L CA 1.338 56.181 54.840 0.004 0.000 0.775 339 L CB -0.110 41.970 42.059 0.035 0.000 0.913 339 L HN 0.082 nan 8.230 nan 0.000 0.440 340 D N -0.490 119.863 120.400 -0.077 0.000 2.358 340 D HA 0.034 4.674 4.640 -0.000 0.000 0.224 340 D C 0.010 176.291 176.300 -0.033 0.000 1.123 340 D CA 0.012 53.994 54.000 -0.029 0.000 0.833 340 D CB -0.077 40.724 40.800 0.002 0.000 0.946 340 D HN 0.056 nan 8.370 nan 0.000 0.505 341 N N 0.427 119.069 118.700 -0.097 0.000 2.727 341 N HA -0.254 4.485 4.740 -0.000 0.000 0.249 341 N C -0.368 175.243 175.510 0.167 0.000 1.048 341 N CA 0.394 53.474 53.050 0.049 0.000 0.714 341 N CB -1.575 36.988 38.487 0.127 0.000 0.959 341 N HN 0.275 nan 8.380 nan 0.000 0.544 342 F N -3.101 116.870 119.950 0.035 0.000 3.057 342 F HA -0.276 4.250 4.527 -0.000 0.000 0.287 342 F C 0.315 176.125 175.800 0.017 0.000 0.834 342 F CA 0.587 58.595 58.000 0.013 0.000 1.147 342 F CB -1.692 37.302 39.000 -0.009 0.000 1.245 342 F HN 0.239 nan 8.300 nan 0.000 0.509 343 I N 0.336 120.970 120.570 0.106 0.000 2.517 343 I HA 0.439 4.609 4.170 -0.000 0.000 0.280 343 I C -0.587 175.571 176.117 0.069 0.000 1.061 343 I CA -0.776 60.605 61.300 0.134 0.000 1.091 343 I CB 1.541 39.693 38.000 0.254 0.000 1.205 343 I HN -0.241 nan 8.210 nan 0.000 0.459 344 V N 5.337 125.197 119.914 -0.090 0.000 2.448 344 V HA 0.310 4.430 4.120 -0.000 0.000 0.295 344 V C 0.059 175.987 176.094 -0.276 0.000 1.025 344 V CA -0.754 61.449 62.300 -0.163 0.000 0.859 344 V CB 1.925 33.643 31.823 -0.174 0.000 0.988 344 V HN 0.626 nan 8.190 nan 0.000 0.431 345 E N 4.136 124.122 120.200 -0.357 0.000 2.290 345 E HA 0.222 4.572 4.350 -0.000 0.000 0.277 345 E C 0.424 176.866 176.600 -0.265 0.000 1.035 345 E CA -0.496 55.643 56.400 -0.434 0.000 0.873 345 E CB 1.228 30.665 29.700 -0.440 0.000 1.029 345 E HN 0.444 nan 8.360 nan 0.000 0.419 346 I N 2.361 122.743 120.570 -0.314 0.000 2.133 346 I HA -0.237 3.932 4.170 -0.000 0.000 0.238 346 I C 2.102 178.150 176.117 -0.116 0.000 1.074 346 I CA 1.399 62.607 61.300 -0.152 0.000 1.342 346 I CB -1.390 36.525 38.000 -0.142 0.000 1.053 346 I HN 0.557 nan 8.210 nan 0.000 0.404 347 T N 2.314 116.744 114.554 -0.206 0.000 2.597 347 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 347 T C -0.256 174.454 174.700 0.016 0.000 1.053 347 T CA 2.196 64.251 62.100 -0.076 0.000 1.165 347 T CB -1.551 67.284 68.868 -0.055 0.000 0.863 347 T HN 0.228 nan 8.240 nan 0.000 0.427 348 P HA -0.017 nan 4.420 nan 0.000 0.216 348 P C 1.579 178.941 177.300 0.104 0.000 1.150 348 P CA 0.535 63.687 63.100 0.087 0.000 0.837 348 P CB -0.144 31.608 31.700 0.087 0.000 0.786 349 L N -0.178 121.080 121.223 0.058 0.000 2.027 349 L HA -0.064 4.276 4.340 -0.000 0.000 0.206 349 L C 2.284 179.145 176.870 -0.015 0.000 1.074 349 L CA 1.961 56.814 54.840 0.022 0.000 0.745 349 L CB -1.658 40.435 42.059 0.058 0.000 0.898 349 L HN -0.118 nan 8.230 nan 0.000 0.433 350 A N -1.320 121.509 122.820 0.013 0.000 1.883 350 A HA -0.343 3.976 4.320 -0.000 0.000 0.217 350 A C 2.307 179.906 177.584 0.024 0.000 1.186 350 A CA 2.023 54.064 52.037 0.006 0.000 0.624 350 A CB -1.123 17.889 19.000 0.020 0.000 0.822 350 A HN 0.715 nan 8.150 nan 0.000 0.444 351 H N -0.425 118.634 119.070 -0.017 0.000 2.352 351 H HA -0.160 4.395 4.556 -0.001 0.000 0.299 351 H C 2.025 177.341 175.328 -0.020 0.000 1.097 351 H CA 2.174 58.218 56.048 -0.006 0.000 1.311 351 H CB -0.086 29.683 29.762 0.012 0.000 1.377 351 H HN 0.516 nan 8.280 nan 0.000 0.504 352 E N 0.535 120.718 120.200 -0.029 0.000 2.058 352 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 352 E C 1.966 178.461 176.600 -0.175 0.000 0.997 352 E CA 1.676 58.000 56.400 -0.127 0.000 0.801 352 E CB -0.418 29.161 29.700 -0.203 0.000 0.746 352 E HN 0.640 nan 8.360 nan 0.000 0.450 353 L N 0.137 121.264 121.223 -0.161 0.000 2.599 353 L HA 0.099 4.439 4.340 -0.000 0.000 0.230 353 L C 0.585 177.440 176.870 -0.025 0.000 1.141 353 L CA 0.317 55.088 54.840 -0.115 0.000 0.877 353 L CB -0.411 41.540 42.059 -0.179 0.000 1.009 353 L HN 0.222 nan 8.230 nan 0.000 0.447 354 N N 0.865 119.522 118.700 -0.072 0.000 2.756 354 N HA -0.196 4.544 4.740 -0.000 0.000 0.248 354 N C -0.924 174.583 175.510 -0.006 0.000 1.062 354 N CA 0.597 53.613 53.050 -0.056 0.000 0.696 354 N CB -1.239 37.218 38.487 -0.050 0.000 0.946 354 N HN 0.265 nan 8.380 nan 0.000 0.548 355 L N -0.064 121.153 121.223 -0.010 0.000 2.341 355 L HA 0.460 4.800 4.340 -0.000 0.000 0.267 355 L C 0.811 177.685 176.870 0.006 0.000 1.009 355 L CA -1.041 53.800 54.840 0.002 0.000 0.819 355 L CB 1.492 43.539 42.059 -0.019 0.000 1.323 355 L HN -0.035 nan 8.230 nan 0.000 0.425 356 K N 1.893 122.300 120.400 0.011 0.000 2.401 356 K HA 0.100 4.420 4.320 -0.000 0.000 0.278 356 K C -1.676 174.931 176.600 0.012 0.000 1.018 356 K CA -1.383 54.913 56.287 0.015 0.000 0.981 356 K CB 0.983 33.492 32.500 0.016 0.000 0.933 356 K HN 0.245 nan 8.250 nan 0.000 0.477 357 P HA -0.252 nan 4.420 nan 0.000 0.216 357 P C 1.278 178.585 177.300 0.012 0.000 1.150 357 P CA 1.447 64.552 63.100 0.008 0.000 0.843 357 P CB 0.153 31.852 31.700 -0.002 0.000 0.787 358 S N -0.732 114.976 115.700 0.013 0.000 2.399 358 S HA -0.191 4.279 4.470 -0.000 0.000 0.231 358 S C 2.009 176.621 174.600 0.019 0.000 1.022 358 S CA 1.435 59.646 58.200 0.017 0.000 0.983 358 S CB -0.791 62.419 63.200 0.016 0.000 0.803 358 S HN 0.010 nan 8.310 nan 0.000 0.480 359 K N 1.569 121.975 120.400 0.011 0.000 2.062 359 K HA 0.134 4.454 4.320 -0.000 0.000 0.205 359 K C 1.902 178.494 176.600 -0.012 0.000 1.051 359 K CA 1.459 57.746 56.287 0.001 0.000 0.941 359 K CB -0.960 31.538 32.500 -0.002 0.000 0.719 359 K HN 0.285 nan 8.250 nan 0.000 0.440 360 V N 0.211 120.120 119.914 -0.008 0.000 2.343 360 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 360 V C 2.287 178.441 176.094 0.101 0.000 1.051 360 V CA 1.666 63.961 62.300 -0.009 0.000 1.036 360 V CB -0.392 31.448 31.823 0.028 0.000 0.654 360 V HN 0.120 nan 8.190 nan 0.000 0.451 361 V N -0.340 119.643 119.914 0.114 0.000 2.255 361 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 361 V C 2.691 178.859 176.094 0.122 0.000 1.051 361 V CA 2.505 64.888 62.300 0.138 0.000 1.018 361 V CB -0.767 31.095 31.823 0.065 0.000 0.641 361 V HN 0.616 nan 8.190 nan 0.000 0.445 362 S N -0.497 115.241 115.700 0.064 0.000 2.359 362 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 362 S C 1.912 176.536 174.600 0.041 0.000 1.035 362 S CA 1.899 60.127 58.200 0.047 0.000 1.018 362 S CB -0.352 62.863 63.200 0.025 0.000 0.876 362 S HN 0.493 nan 8.310 nan 0.000 0.448 363 L N -0.344 120.874 121.223 -0.009 0.000 2.093 363 L HA -0.021 4.318 4.340 -0.000 0.000 0.208 363 L C 2.269 179.104 176.870 -0.059 0.000 1.085 363 L CA 1.115 55.908 54.840 -0.077 0.000 0.755 363 L CB -0.576 41.369 42.059 -0.190 0.000 0.904 363 L HN 0.283 nan 8.230 nan 0.000 0.435 364 F N 0.402 120.360 119.950 0.013 0.000 2.171 364 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 364 F C 2.682 178.519 175.800 0.062 0.000 1.090 364 F CA 1.292 59.313 58.000 0.035 0.000 1.293 364 F CB -0.402 38.613 39.000 0.025 0.000 1.013 364 F HN -0.083 nan 8.300 nan 0.000 0.486 365 R N -0.616 120.018 120.500 0.223 0.000 2.115 365 R HA -0.081 4.259 4.340 -0.000 0.000 0.226 365 R C 2.152 178.528 176.300 0.127 0.000 1.100 365 R CA 1.091 57.279 56.100 0.146 0.000 0.980 365 R CB -0.604 29.753 30.300 0.095 0.000 0.875 365 R HN 0.138 nan 8.270 nan 0.000 0.445 366 V N 1.307 121.285 119.914 0.106 0.000 2.407 366 V HA -0.205 3.914 4.120 -0.000 0.000 0.248 366 V C 2.047 178.233 176.094 0.152 0.000 1.055 366 V CA 1.530 63.887 62.300 0.095 0.000 1.049 366 V CB -0.302 31.554 31.823 0.054 0.000 0.662 366 V HN 0.306 nan 8.190 nan 0.000 0.455 367 L N 0.216 121.548 121.223 0.182 0.000 2.465 367 L HA 0.159 4.499 4.340 -0.000 0.000 0.224 367 L C 1.795 178.981 176.870 0.528 0.000 1.145 367 L CA 0.990 56.007 54.840 0.296 0.000 0.834 367 L CB -0.503 41.678 42.059 0.202 0.000 0.944 367 L HN 0.567 nan 8.230 nan 0.000 0.451 368 G N -0.379 108.633 108.800 0.354 0.000 2.143 368 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.249 368 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.249 368 G C 0.368 175.429 174.900 0.268 0.000 0.981 368 G CA 0.021 45.267 45.100 0.242 0.000 0.665 368 G HN 0.513 nan 8.290 nan 0.000 0.528 369 A N -0.567 122.444 122.820 0.319 0.000 2.332 369 A HA 0.732 5.052 4.320 -0.000 0.000 0.258 369 A C 0.367 178.018 177.584 0.111 0.000 1.087 369 A CA -0.014 52.166 52.037 0.239 0.000 0.802 369 A CB 0.393 19.547 19.000 0.257 0.000 1.042 369 A HN 0.812 nan 8.150 nan 0.000 0.489 370 I N 1.213 121.813 120.570 0.051 0.000 2.325 370 I HA 0.324 4.494 4.170 -0.000 0.000 0.291 370 I C -0.476 175.630 176.117 -0.018 0.000 1.019 370 I CA 0.081 61.390 61.300 0.014 0.000 1.302 370 I CB 1.532 39.538 38.000 0.009 0.000 1.401 370 I HN 0.229 nan 8.210 nan 0.000 0.485 371 V N 7.715 127.623 119.914 -0.009 0.000 2.409 371 V HA 0.620 4.740 4.120 -0.000 0.000 0.291 371 V C -0.065 176.020 176.094 -0.014 0.000 1.020 371 V CA -0.597 61.685 62.300 -0.031 0.000 0.848 371 V CB 1.108 32.928 31.823 -0.005 0.000 0.990 371 V HN 0.868 nan 8.190 nan 0.000 0.430 372 K N 2.706 123.095 120.400 -0.019 0.000 2.614 372 K HA 0.694 5.014 4.320 -0.000 0.000 0.293 372 K C 0.044 176.649 176.600 0.008 0.000 1.045 372 K CA -0.826 55.461 56.287 -0.000 0.000 0.880 372 K CB 1.355 33.860 32.500 0.009 0.000 1.552 372 K HN 0.669 nan 8.250 nan 0.000 0.404 373 G N 0.090 108.906 108.800 0.028 0.000 2.491 373 G HA2 0.392 4.351 3.960 -0.000 0.000 0.238 373 G HA3 0.392 4.351 3.960 -0.000 0.000 0.238 373 G C -0.005 174.945 174.900 0.084 0.000 1.277 373 G CA -0.132 45.002 45.100 0.057 0.000 0.851 373 G HN 0.715 nan 8.290 nan 0.000 0.573 374 A N 1.707 124.614 122.820 0.146 0.000 2.498 374 A HA 0.522 4.842 4.320 -0.000 0.000 0.239 374 A C 1.247 178.902 177.584 0.119 0.000 1.068 374 A CA 0.500 52.649 52.037 0.187 0.000 0.766 374 A CB -0.124 19.066 19.000 0.316 0.000 1.003 374 A HN 1.389 nan 8.150 nan 0.000 0.497 375 T N -0.400 114.211 114.554 0.095 0.000 2.788 375 T HA 0.342 4.692 4.350 -0.000 0.000 0.287 375 T C 1.472 176.196 174.700 0.041 0.000 1.007 375 T CA -0.130 62.002 62.100 0.053 0.000 1.005 375 T CB 0.486 69.375 68.868 0.035 0.000 1.012 375 T HN 1.404 nan 8.240 nan 0.000 0.530 376 V N -0.099 119.826 119.914 0.019 0.000 2.282 376 V HA -0.113 4.007 4.120 -0.000 0.000 0.249 376 V C 3.032 179.116 176.094 -0.017 0.000 1.057 376 V CA 1.876 64.179 62.300 0.004 0.000 1.032 376 V CB -2.158 29.665 31.823 -0.001 0.000 0.645 376 V HN 1.059 nan 8.190 nan 0.000 0.447 377 A N -0.156 122.647 122.820 -0.028 0.000 1.908 377 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 377 A C 2.265 179.779 177.584 -0.115 0.000 1.181 377 A CA 2.198 54.198 52.037 -0.061 0.000 0.627 377 A CB -0.668 18.301 19.000 -0.051 0.000 0.818 377 A HN 0.685 nan 8.150 nan 0.000 0.445 378 Q N -0.754 118.991 119.800 -0.092 0.000 2.084 378 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 378 Q C 2.463 178.374 176.000 -0.149 0.000 0.978 378 Q CA 1.351 57.049 55.803 -0.175 0.000 0.844 378 Q CB -0.404 28.381 28.738 0.078 0.000 0.898 378 Q HN 0.687 nan 8.270 nan 0.000 0.426 379 A N 1.131 123.959 122.820 0.013 0.000 1.883 379 A HA -0.294 4.025 4.320 -0.000 0.000 0.217 379 A C 1.909 179.465 177.584 -0.046 0.000 1.186 379 A CA 1.824 53.879 52.037 0.029 0.000 0.624 379 A CB -0.606 18.405 19.000 0.020 0.000 0.822 379 A HN 0.426 nan 8.150 nan 0.000 0.444 380 E N -0.385 119.769 120.200 -0.078 0.000 2.058 380 E HA -0.134 4.215 4.350 -0.000 0.000 0.194 380 E C 2.131 178.657 176.600 -0.123 0.000 0.997 380 E CA 1.251 57.601 56.400 -0.084 0.000 0.801 380 E CB -0.275 29.381 29.700 -0.075 0.000 0.746 380 E HN 0.561 nan 8.360 nan 0.000 0.450 381 A N -0.099 122.579 122.820 -0.238 0.000 1.930 381 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 381 A C 1.673 179.094 177.584 -0.272 0.000 1.175 381 A CA 1.072 52.912 52.037 -0.328 0.000 0.627 381 A CB -0.546 18.126 19.000 -0.547 0.000 0.815 381 A HN 0.328 nan 8.150 nan 0.000 0.443 382 F N -0.437 119.507 119.950 -0.011 0.000 2.789 382 F HA 0.333 4.860 4.527 -0.000 0.000 0.300 382 F C 1.781 177.537 175.800 -0.073 0.000 1.132 382 F CA -0.046 57.942 58.000 -0.020 0.000 1.404 382 F CB -0.666 38.346 39.000 0.020 0.000 1.114 382 F HN 0.326 nan 8.300 nan 0.000 0.584 383 G N 1.869 110.694 108.800 0.042 0.000 2.298 383 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.287 383 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.287 383 G C -0.140 174.723 174.900 -0.063 0.000 1.075 383 G CA 0.309 45.402 45.100 -0.011 0.000 0.960 383 G HN 0.491 nan 8.290 nan 0.000 0.502 384 I N -2.771 117.735 120.570 -0.107 0.000 2.603 384 I HA 0.826 4.996 4.170 -0.000 0.000 0.300 384 I C -2.281 173.770 176.117 -0.111 0.000 1.017 384 I CA -3.554 57.632 61.300 -0.191 0.000 1.098 384 I CB 1.523 39.233 38.000 -0.483 0.000 1.279 384 I HN -0.098 nan 8.210 nan 0.000 0.437 385 P HA 0.082 nan 4.420 nan 0.000 0.262 385 P C 0.234 177.515 177.300 -0.032 0.000 1.182 385 P CA -0.157 62.916 63.100 -0.046 0.000 0.761 385 P CB 0.616 32.297 31.700 -0.033 0.000 0.795 386 K N 1.845 122.234 120.400 -0.020 0.000 2.113 386 K HA -0.178 4.141 4.320 -0.000 0.000 0.208 386 K C 1.842 178.445 176.600 0.004 0.000 1.047 386 K CA 2.041 58.324 56.287 -0.007 0.000 0.928 386 K CB -0.172 32.323 32.500 -0.008 0.000 0.716 386 K HN 0.588 nan 8.250 nan 0.000 0.446 387 S N -0.489 115.213 115.700 0.003 0.000 2.428 387 S HA -0.104 4.365 4.470 -0.000 0.000 0.230 387 S C 1.845 176.457 174.600 0.020 0.000 1.014 387 S CA 1.439 59.645 58.200 0.010 0.000 0.957 387 S CB -0.405 62.800 63.200 0.007 0.000 0.784 387 S HN 0.415 nan 8.310 nan 0.000 0.499 388 T N -1.512 113.054 114.554 0.019 0.000 3.107 388 T HA 0.557 4.907 4.350 -0.000 0.000 0.249 388 T C 1.739 176.481 174.700 0.070 0.000 1.096 388 T CA 0.387 62.510 62.100 0.038 0.000 1.012 388 T CB -0.125 68.758 68.868 0.026 0.000 0.977 388 T HN 0.447 nan 8.240 nan 0.000 0.527 389 A N 2.115 124.971 122.820 0.060 0.000 1.892 389 A HA 0.141 4.460 4.320 -0.000 0.000 0.218 389 A C 2.795 180.454 177.584 0.125 0.000 1.188 389 A CA 1.967 54.063 52.037 0.098 0.000 0.631 389 A CB -1.493 17.548 19.000 0.068 0.000 0.822 389 A HN 0.809 nan 8.150 nan 0.000 0.447 390 A N -0.084 122.786 122.820 0.084 0.000 2.019 390 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 390 A C 2.342 179.973 177.584 0.077 0.000 1.164 390 A CA 2.198 54.278 52.037 0.072 0.000 0.644 390 A CB -0.743 18.286 19.000 0.048 0.000 0.805 390 A HN 1.046 nan 8.150 nan 0.000 0.449 391 S N -2.730 113.025 115.700 0.093 0.000 2.528 391 S HA 0.100 4.570 4.470 -0.000 0.000 0.219 391 S C 0.410 175.087 174.600 0.129 0.000 0.985 391 S CA -0.166 58.088 58.200 0.089 0.000 0.914 391 S CB -0.411 62.836 63.200 0.078 0.000 0.776 391 S HN 0.440 nan 8.310 nan 0.000 0.526 392 Y N 4.110 124.424 120.300 0.024 0.000 2.535 392 Y HA 0.378 4.927 4.550 -0.001 0.000 0.349 392 Y C -0.131 175.778 175.900 0.015 0.000 0.992 392 Y CA -1.180 56.932 58.100 0.020 0.000 1.248 392 Y CB 0.310 38.790 38.460 0.034 0.000 1.124 392 Y HN -0.074 nan 8.280 nan 0.000 0.520 393 K N 6.778 127.032 120.400 -0.244 0.000 2.368 393 K HA 0.228 4.548 4.320 -0.000 0.000 0.282 393 K C -0.726 175.696 176.600 -0.296 0.000 1.035 393 K CA -0.034 56.133 56.287 -0.200 0.000 0.973 393 K CB 0.913 33.326 32.500 -0.145 0.000 0.957 393 K HN 0.550 nan 8.250 nan 0.000 0.474 394 I N 1.583 122.061 120.570 -0.152 0.000 2.545 394 I HA 0.292 4.462 4.170 -0.000 0.000 0.292 394 I C -0.045 175.967 176.117 -0.175 0.000 1.040 394 I CA -1.156 60.057 61.300 -0.146 0.000 1.068 394 I CB 1.551 39.571 38.000 0.032 0.000 1.251 394 I HN 0.517 nan 8.210 nan 0.000 0.424 395 A N 4.884 127.512 122.820 -0.321 0.000 2.292 395 A HA 0.831 5.151 4.320 -0.000 0.000 0.319 395 A C 0.179 177.587 177.584 -0.292 0.000 1.206 395 A CA -0.249 51.510 52.037 -0.463 0.000 0.835 395 A CB 0.662 18.907 19.000 -1.258 0.000 1.164 395 A HN 0.828 nan 8.150 nan 0.000 0.505 399 V N -0.194 119.702 119.914 -0.030 0.000 2.481 399 V HA 0.655 4.775 4.120 -0.000 0.000 0.286 399 V C -1.904 174.185 176.094 -0.007 0.000 1.042 399 V CA -1.377 60.914 62.300 -0.015 0.000 0.928 399 V CB 0.504 32.294 31.823 -0.056 0.000 0.986 399 V HN 0.647 nan 8.190 nan 0.000 0.462 400 P HA 0.300 nan 4.420 nan 0.000 0.275 400 P C -0.593 176.751 177.300 0.073 0.000 1.227 400 P CA -0.309 62.809 63.100 0.030 0.000 0.781 400 P CB 0.706 32.413 31.700 0.012 0.000 0.906 401 F N 2.783 122.689 119.950 -0.072 0.000 2.496 401 F HA 0.095 4.622 4.527 -0.000 0.000 0.344 401 F C 1.409 177.182 175.800 -0.045 0.000 1.155 401 F CA -0.724 57.233 58.000 -0.071 0.000 1.302 401 F CB 0.852 39.788 39.000 -0.108 0.000 1.159 401 F HN 0.319 nan 8.300 nan 0.000 0.595 402 K N 4.468 124.441 120.400 -0.712 0.000 2.440 402 K HA 0.271 4.590 4.320 -0.000 0.000 0.270 402 K C -1.150 175.213 176.600 -0.395 0.000 0.980 402 K CA -0.284 55.694 56.287 -0.516 0.000 0.953 402 K CB 0.573 32.751 32.500 -0.536 0.000 0.925 402 K HN 0.681 nan 8.250 nan 0.000 0.497 403 L N 0.000 121.111 121.223 -0.186 0.000 2.949 403 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 403 L CA 0.000 54.788 54.840 -0.086 0.000 0.813 403 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 403 L HN 0.000 nan 8.230 nan 0.000 0.502