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 1lwu_1_K DATA FIRST_RESID 163 DATA SEQUENCE AQKEIENRYK EVKIRIESTV AGSLRSMKSV LEHLRAKMQR MEEAIKTQKE DATA SEQUENCE LCSAPCTVNc RVPVVSGMHc EDIYRNGGRT SEAYYIQPDL FSEPYKVFcD DATA SEQUENCE MESHGGGWTV VQNRVDGSSN FARDWNTYKA EFGNIAFGNG KSIcNIPGEY DATA SEQUENCE WLGTKTVHQL TKQHTQQVLF DMSDWEGSSV YAQYASFRPE NEAQGYRLWV DATA SEQUENCE EDYSGNAGNA LLEGATQLMG DNRTMTIHNG MQFSTFDRDN DNWNPGDPTK DATA SEQUENCE HcSREDAGGW WYNRcHAANP NGRYYWGGIY TKEQADYGTD DGVVWMNWKG DATA SEQUENCE SWYSMRQMAM KLRPK 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 163 A HA 0.000 nan 4.320 nan 0.000 0.244 163 A C 0.000 177.579 177.584 -0.009 0.000 1.274 163 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 163 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 164 Q N 0.299 120.095 119.800 -0.007 0.000 2.245 164 Q HA 0.356 4.696 4.340 -0.000 0.000 0.236 164 Q C 1.375 177.374 176.000 -0.002 0.000 0.842 164 Q CA 1.080 56.878 55.803 -0.009 0.000 0.945 164 Q CB 0.203 28.937 28.738 -0.008 0.000 1.122 164 Q HN 0.581 nan 8.270 nan 0.000 0.506 165 K N 0.516 120.919 120.400 0.004 0.000 2.165 165 K HA -0.018 4.302 4.320 -0.000 0.000 0.213 165 K C 1.559 178.171 176.600 0.020 0.000 1.036 165 K CA 0.754 57.048 56.287 0.013 0.000 0.981 165 K CB -0.245 32.262 32.500 0.011 0.000 1.059 165 K HN 0.284 nan 8.250 nan 0.000 0.457 166 E N 1.365 121.577 120.200 0.019 0.000 2.245 166 E HA -0.300 4.050 4.350 -0.000 0.000 0.217 166 E C 1.804 178.425 176.600 0.035 0.000 1.069 166 E CA 2.110 58.524 56.400 0.024 0.000 0.877 166 E CB -0.776 28.934 29.700 0.017 0.000 0.757 166 E HN 0.363 nan 8.360 nan 0.000 0.464 167 I N 0.245 120.829 120.570 0.023 0.000 2.480 167 I HA -0.086 4.084 4.170 -0.000 0.000 0.251 167 I C 2.131 178.269 176.117 0.035 0.000 1.124 167 I CA 1.172 62.486 61.300 0.023 0.000 1.444 167 I CB 0.011 38.005 38.000 -0.009 0.000 1.098 167 I HN 0.068 nan 8.210 nan 0.000 0.428 168 E N 0.474 120.687 120.200 0.022 0.000 2.496 168 E HA 0.027 4.377 4.350 -0.000 0.000 0.200 168 E C 0.972 177.631 176.600 0.097 0.000 1.016 168 E CA -0.002 56.419 56.400 0.036 0.000 0.962 168 E CB -0.032 29.649 29.700 -0.031 0.000 1.071 168 E HN 0.204 nan 8.360 nan 0.000 0.457 169 N N -0.081 118.674 118.700 0.092 0.000 2.557 169 N HA 0.100 4.840 4.740 -0.000 0.000 0.217 169 N C 1.037 176.592 175.510 0.076 0.000 1.062 169 N CA 0.352 53.445 53.050 0.072 0.000 0.863 169 N CB 0.290 38.802 38.487 0.041 0.000 1.390 169 N HN 0.053 nan 8.380 nan 0.000 0.445 170 R N -0.506 120.043 120.500 0.080 0.000 2.323 170 R HA -0.000 4.340 4.340 -0.000 0.000 0.198 170 R C 1.064 177.420 176.300 0.092 0.000 0.988 170 R CA 0.284 56.422 56.100 0.064 0.000 1.041 170 R CB -0.088 30.244 30.300 0.053 0.000 0.926 170 R HN 0.279 nan 8.270 nan 0.000 0.476 171 Y N 0.926 121.225 120.300 -0.002 0.000 2.517 171 Y HA 0.048 4.598 4.550 -0.000 0.000 0.281 171 Y C 1.548 177.447 175.900 -0.002 0.000 1.125 171 Y CA 0.826 58.925 58.100 -0.002 0.000 1.283 171 Y CB 0.377 38.836 38.460 -0.001 0.000 1.042 171 Y HN -0.287 nan 8.280 nan 0.000 0.547 172 K N 1.277 121.688 120.400 0.018 0.000 2.476 172 K HA 0.038 4.358 4.320 -0.000 0.000 0.196 172 K C 0.884 177.441 176.600 -0.072 0.000 1.025 172 K CA 0.784 57.044 56.287 -0.044 0.000 1.138 172 K CB -0.134 32.382 32.500 0.026 0.000 0.860 172 K HN 0.728 nan 8.250 nan 0.000 0.515 173 E N -2.739 117.412 120.200 -0.083 0.000 2.555 173 E HA 0.029 4.379 4.350 -0.000 0.000 0.209 173 E C 0.683 177.232 176.600 -0.086 0.000 0.847 173 E CA 0.042 56.402 56.400 -0.066 0.000 1.438 173 E CB -0.009 29.673 29.700 -0.030 0.000 1.420 173 E HN -0.041 nan 8.360 nan 0.000 0.755 174 V N 1.641 121.492 119.914 -0.106 0.000 3.461 174 V HA 0.017 4.137 4.120 -0.000 0.000 0.267 174 V C 1.872 177.853 176.094 -0.188 0.000 1.186 174 V CA 1.492 63.732 62.300 -0.100 0.000 1.154 174 V CB -0.176 31.621 31.823 -0.043 0.000 0.802 174 V HN 0.195 nan 8.190 nan 0.000 0.474 175 K N -0.346 119.880 120.400 -0.290 0.000 2.397 175 K HA 0.281 4.601 4.320 -0.000 0.000 0.202 175 K C 1.319 177.810 176.600 -0.181 0.000 1.022 175 K CA 0.085 56.170 56.287 -0.336 0.000 1.141 175 K CB 0.273 32.444 32.500 -0.548 0.000 0.857 175 K HN 0.413 nan 8.250 nan 0.000 0.514 176 I N -0.169 120.324 120.570 -0.128 0.000 3.445 176 I HA -0.029 4.141 4.170 -0.000 0.000 0.288 176 I C 1.887 177.967 176.117 -0.063 0.000 1.198 176 I CA -0.175 61.076 61.300 -0.081 0.000 1.417 176 I CB 0.156 38.119 38.000 -0.062 0.000 1.205 176 I HN 0.044 nan 8.210 nan 0.000 0.448 177 R N 1.392 121.854 120.500 -0.063 0.000 2.072 177 R HA 0.021 4.361 4.340 -0.000 0.000 0.221 177 R C 2.221 178.493 176.300 -0.046 0.000 1.166 177 R CA 1.134 57.206 56.100 -0.045 0.000 0.917 177 R CB -1.007 29.270 30.300 -0.038 0.000 0.815 177 R HN 0.202 nan 8.270 nan 0.000 0.444 178 I N 1.432 121.970 120.570 -0.052 0.000 2.231 178 I HA -0.386 3.784 4.170 -0.000 0.000 0.251 178 I C 2.248 178.340 176.117 -0.042 0.000 1.076 178 I CA 2.155 63.427 61.300 -0.045 0.000 1.347 178 I CB -0.271 37.697 38.000 -0.054 0.000 1.038 178 I HN 0.494 nan 8.210 nan 0.000 0.429 179 E N -1.415 118.753 120.200 -0.053 0.000 3.275 179 E HA -0.021 4.329 4.350 -0.000 0.000 0.182 179 E C 1.893 178.471 176.600 -0.038 0.000 1.217 179 E CA 0.478 56.853 56.400 -0.042 0.000 1.276 179 E CB -0.569 29.103 29.700 -0.048 0.000 1.980 179 E HN 0.002 nan 8.360 nan 0.000 0.516 180 S N -0.140 115.534 115.700 -0.044 0.000 2.428 180 S HA -0.198 4.272 4.470 -0.000 0.000 0.240 180 S C 1.365 175.947 174.600 -0.030 0.000 1.036 180 S CA 2.207 60.385 58.200 -0.036 0.000 1.009 180 S CB -0.403 62.773 63.200 -0.041 0.000 0.803 180 S HN 0.485 nan 8.310 nan 0.000 0.486 181 T N -0.391 114.144 114.554 -0.032 0.000 3.330 181 T HA 0.197 4.547 4.350 -0.000 0.000 0.240 181 T C 1.460 176.146 174.700 -0.023 0.000 0.988 181 T CA 0.579 62.663 62.100 -0.026 0.000 1.253 181 T CB -0.289 68.563 68.868 -0.027 0.000 1.163 181 T HN 0.151 nan 8.240 nan 0.000 0.382 182 V N 2.111 122.010 119.914 -0.024 0.000 3.383 182 V HA 0.136 4.256 4.120 -0.000 0.000 0.272 182 V C 2.257 178.340 176.094 -0.018 0.000 1.181 182 V CA 1.323 63.612 62.300 -0.020 0.000 1.171 182 V CB -1.195 30.616 31.823 -0.019 0.000 0.800 182 V HN 0.536 nan 8.190 nan 0.000 0.515 183 A N 0.507 123.315 122.820 -0.020 0.000 1.993 183 A HA 0.323 4.643 4.320 -0.000 0.000 0.207 183 A C 2.211 179.786 177.584 -0.014 0.000 1.224 183 A CA 0.879 52.906 52.037 -0.016 0.000 0.749 183 A CB -0.443 18.546 19.000 -0.019 0.000 0.884 183 A HN 0.480 nan 8.150 nan 0.000 0.467 184 G N 0.264 109.055 108.800 -0.015 0.000 2.848 184 G HA2 0.095 4.055 3.960 -0.000 0.000 0.208 184 G HA3 0.095 4.055 3.960 -0.000 0.000 0.208 184 G C 1.569 176.462 174.900 -0.013 0.000 1.152 184 G CA 1.349 46.441 45.100 -0.014 0.000 0.789 184 G HN 0.692 nan 8.290 nan 0.000 0.531 185 S N 0.480 116.172 115.700 -0.013 0.000 2.371 185 S HA 0.102 4.571 4.470 -0.000 0.000 0.219 185 S C 1.971 176.565 174.600 -0.010 0.000 1.040 185 S CA -0.076 58.117 58.200 -0.013 0.000 0.958 185 S CB -0.443 62.749 63.200 -0.013 0.000 0.860 185 S HN 0.158 nan 8.310 nan 0.000 0.487 186 L N 1.321 122.539 121.223 -0.009 0.000 2.814 186 L HA 0.025 4.365 4.340 -0.000 0.000 0.248 186 L C 2.367 179.235 176.870 -0.004 0.000 1.169 186 L CA 0.195 55.031 54.840 -0.006 0.000 0.872 186 L CB -0.700 41.356 42.059 -0.005 0.000 1.029 186 L HN 0.291 nan 8.230 nan 0.000 0.452 187 R N 0.213 120.710 120.500 -0.005 0.000 2.009 187 R HA -0.018 4.322 4.340 -0.000 0.000 0.213 187 R C 2.541 178.840 176.300 -0.001 0.000 1.297 187 R CA 1.444 57.543 56.100 -0.002 0.000 1.008 187 R CB -1.210 29.087 30.300 -0.004 0.000 0.852 187 R HN 0.346 nan 8.270 nan 0.000 0.475 188 S N 1.561 117.257 115.700 -0.007 0.000 2.387 188 S HA -0.172 4.298 4.470 -0.000 0.000 0.230 188 S C 2.166 176.760 174.600 -0.010 0.000 1.035 188 S CA 1.427 59.620 58.200 -0.012 0.000 1.014 188 S CB -0.286 62.901 63.200 -0.023 0.000 0.836 188 S HN 0.122 nan 8.310 nan 0.000 0.466 189 M N 1.744 121.339 119.600 -0.009 0.000 2.088 189 M HA -0.131 4.349 4.480 -0.000 0.000 0.256 189 M C 2.441 178.741 176.300 0.001 0.000 1.071 189 M CA 2.122 57.419 55.300 -0.006 0.000 1.097 189 M CB -1.096 31.501 32.600 -0.006 0.000 1.315 189 M HN 0.546 nan 8.290 nan 0.000 0.406 190 K N -0.191 120.211 120.400 0.004 0.000 2.314 190 K HA -0.050 4.270 4.320 -0.000 0.000 0.198 190 K C 2.149 178.761 176.600 0.021 0.000 1.045 190 K CA 1.105 57.398 56.287 0.011 0.000 0.988 190 K CB 0.209 32.714 32.500 0.008 0.000 0.783 190 K HN 0.343 nan 8.250 nan 0.000 0.484 191 S N -0.047 115.667 115.700 0.023 0.000 2.345 191 S HA -0.100 4.370 4.470 -0.000 0.000 0.219 191 S C 2.002 176.646 174.600 0.072 0.000 1.031 191 S CA 1.132 59.359 58.200 0.045 0.000 0.984 191 S CB -0.629 62.594 63.200 0.038 0.000 0.874 191 S HN 0.059 nan 8.310 nan 0.000 0.451 192 V N 2.880 122.811 119.914 0.027 0.000 2.252 192 V HA -0.204 3.916 4.120 -0.000 0.000 0.249 192 V C 2.696 178.822 176.094 0.053 0.000 1.056 192 V CA 2.247 64.549 62.300 0.004 0.000 1.022 192 V CB -1.024 30.775 31.823 -0.040 0.000 0.641 192 V HN 0.509 nan 8.190 nan 0.000 0.445 193 L N -0.506 120.738 121.223 0.035 0.000 2.042 193 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 193 L C 2.551 179.451 176.870 0.050 0.000 1.076 193 L CA 1.867 56.728 54.840 0.035 0.000 0.749 193 L CB -0.716 41.355 42.059 0.019 0.000 0.893 193 L HN 0.435 nan 8.230 nan 0.000 0.432 194 E N -1.332 118.901 120.200 0.056 0.000 2.152 194 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 194 E C 2.106 178.744 176.600 0.064 0.000 0.983 194 E CA 0.435 56.861 56.400 0.044 0.000 0.818 194 E CB -0.056 29.663 29.700 0.030 0.000 0.758 194 E HN 0.453 nan 8.360 nan 0.000 0.467 195 H N 1.186 120.252 119.070 -0.006 0.000 2.357 195 H HA -0.034 4.522 4.556 -0.000 0.000 0.301 195 H C 2.037 177.361 175.328 -0.007 0.000 1.082 195 H CA 1.103 57.147 56.048 -0.007 0.000 1.342 195 H CB 0.022 29.779 29.762 -0.008 0.000 1.389 195 H HN 0.140 nan 8.280 nan 0.000 0.511 196 L N 0.273 121.624 121.223 0.213 0.000 2.056 196 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 196 L C 2.911 179.821 176.870 0.068 0.000 1.078 196 L CA 1.101 56.021 54.840 0.133 0.000 0.749 196 L CB -0.459 41.641 42.059 0.069 0.000 0.901 196 L HN 0.168 nan 8.230 nan 0.000 0.433 197 R N 0.502 121.029 120.500 0.045 0.000 2.261 197 R HA -0.203 4.137 4.340 -0.000 0.000 0.236 197 R C 1.992 178.293 176.300 0.002 0.000 1.141 197 R CA 1.287 57.398 56.100 0.018 0.000 1.001 197 R CB -0.055 30.252 30.300 0.012 0.000 0.866 197 R HN 0.389 nan 8.270 nan 0.000 0.468 198 A N 0.934 123.748 122.820 -0.009 0.000 1.850 198 A HA -0.098 4.222 4.320 -0.000 0.000 0.212 198 A C 1.974 179.542 177.584 -0.028 0.000 1.208 198 A CA 1.118 53.127 52.037 -0.047 0.000 0.609 198 A CB -0.418 18.504 19.000 -0.130 0.000 0.860 198 A HN 0.235 nan 8.150 nan 0.000 0.448 199 K N -0.013 120.388 120.400 0.002 0.000 2.077 199 K HA -0.166 4.154 4.320 -0.000 0.000 0.213 199 K C 1.873 178.480 176.600 0.012 0.000 1.051 199 K CA 2.456 58.758 56.287 0.025 0.000 0.929 199 K CB -0.448 32.099 32.500 0.078 0.000 0.715 199 K HN 0.503 nan 8.250 nan 0.000 0.451 200 M N -0.491 119.117 119.600 0.015 0.000 2.349 200 M HA -0.075 4.405 4.480 -0.000 0.000 0.266 200 M C 2.150 178.450 176.300 -0.001 0.000 1.076 200 M CA 1.189 56.494 55.300 0.008 0.000 1.126 200 M CB -0.055 32.552 32.600 0.011 0.000 1.392 200 M HN 0.177 nan 8.290 nan 0.000 0.440 201 Q N 1.687 121.484 119.800 -0.006 0.000 2.119 201 Q HA -0.137 4.203 4.340 -0.000 0.000 0.201 201 Q C 1.812 177.804 176.000 -0.014 0.000 0.972 201 Q CA 1.599 57.395 55.803 -0.011 0.000 0.847 201 Q CB -0.094 28.634 28.738 -0.017 0.000 0.903 201 Q HN 0.575 nan 8.270 nan 0.000 0.433 202 R N -1.350 119.140 120.500 -0.018 0.000 2.310 202 R HA 0.171 4.511 4.340 -0.000 0.000 0.202 202 R C 1.455 177.745 176.300 -0.015 0.000 0.933 202 R CA 0.602 56.690 56.100 -0.020 0.000 1.054 202 R CB 0.004 30.289 30.300 -0.026 0.000 0.985 202 R HN 0.259 nan 8.270 nan 0.000 0.489 203 M N 0.319 119.913 119.600 -0.010 0.000 2.691 203 M HA 0.060 4.540 4.480 -0.000 0.000 0.261 203 M C 1.949 178.245 176.300 -0.008 0.000 1.227 203 M CA 0.870 56.165 55.300 -0.008 0.000 1.197 203 M CB 0.242 32.840 32.600 -0.002 0.000 1.294 203 M HN 0.209 nan 8.290 nan 0.000 0.508 204 E N 0.978 121.175 120.200 -0.006 0.000 2.333 204 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 204 E C 1.855 178.450 176.600 -0.008 0.000 1.007 204 E CA 0.956 57.353 56.400 -0.005 0.000 0.845 204 E CB 0.210 29.907 29.700 -0.004 0.000 0.766 204 E HN 0.350 nan 8.360 nan 0.000 0.507 205 E N 0.843 121.037 120.200 -0.010 0.000 2.033 205 E HA -0.158 4.192 4.350 -0.000 0.000 0.189 205 E C 1.936 178.528 176.600 -0.013 0.000 0.979 205 E CA 1.128 57.520 56.400 -0.012 0.000 0.802 205 E CB -0.318 29.373 29.700 -0.015 0.000 0.763 205 E HN 0.242 nan 8.360 nan 0.000 0.449 206 A N 2.048 124.859 122.820 -0.015 0.000 1.859 206 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 206 A C 2.508 180.083 177.584 -0.014 0.000 1.198 206 A CA 2.148 54.174 52.037 -0.018 0.000 0.629 206 A CB -1.012 17.976 19.000 -0.020 0.000 0.830 206 A HN 0.383 nan 8.150 nan 0.000 0.446 207 I N -0.996 119.567 120.570 -0.011 0.000 2.208 207 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 207 I C 2.448 178.561 176.117 -0.008 0.000 1.097 207 I CA 1.888 63.183 61.300 -0.009 0.000 1.363 207 I CB -0.227 37.770 38.000 -0.006 0.000 1.051 207 I HN 0.236 nan 8.210 nan 0.000 0.413 208 K N 0.531 120.926 120.400 -0.008 0.000 2.365 208 K HA -0.057 4.263 4.320 -0.000 0.000 0.199 208 K C 1.879 178.474 176.600 -0.008 0.000 1.045 208 K CA 1.170 57.453 56.287 -0.007 0.000 0.962 208 K CB -0.217 32.280 32.500 -0.006 0.000 0.759 208 K HN 0.130 nan 8.250 nan 0.000 0.469 209 T N -0.221 114.327 114.554 -0.010 0.000 2.781 209 T HA -0.079 4.271 4.350 -0.000 0.000 0.252 209 T C 1.482 176.175 174.700 -0.011 0.000 1.039 209 T CA 1.113 63.206 62.100 -0.011 0.000 1.147 209 T CB -0.193 68.667 68.868 -0.014 0.000 0.865 209 T HN 0.202 nan 8.240 nan 0.000 0.423 210 Q N 1.398 121.190 119.800 -0.012 0.000 2.181 210 Q HA -0.104 4.236 4.340 -0.000 0.000 0.205 210 Q C 2.044 178.039 176.000 -0.008 0.000 0.980 210 Q CA 1.676 57.472 55.803 -0.012 0.000 0.862 210 Q CB -0.265 28.466 28.738 -0.012 0.000 0.905 210 Q HN 0.241 nan 8.270 nan 0.000 0.429 211 K N 0.231 120.627 120.400 -0.007 0.000 2.074 211 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 211 K C 1.648 178.246 176.600 -0.004 0.000 1.048 211 K CA 1.859 58.143 56.287 -0.005 0.000 0.926 211 K CB -0.152 32.346 32.500 -0.004 0.000 0.713 211 K HN 0.236 nan 8.250 nan 0.000 0.444 212 E N 0.619 120.816 120.200 -0.005 0.000 2.001 212 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 212 E C 2.163 178.760 176.600 -0.005 0.000 0.994 212 E CA 1.338 57.735 56.400 -0.005 0.000 0.815 212 E CB -0.679 29.017 29.700 -0.006 0.000 0.770 212 E HN 0.325 nan 8.360 nan 0.000 0.453 213 L N 0.481 121.700 121.223 -0.007 0.000 2.283 213 L HA -0.228 4.112 4.340 -0.000 0.000 0.217 213 L C 1.997 178.864 176.870 -0.005 0.000 1.104 213 L CA 0.703 55.538 54.840 -0.008 0.000 0.772 213 L CB -0.408 41.644 42.059 -0.012 0.000 0.899 213 L HN 0.157 nan 8.230 nan 0.000 0.439 214 C N -1.524 117.774 119.300 -0.003 0.000 2.625 214 C HA 0.058 4.518 4.460 -0.000 0.000 0.285 214 C C 2.754 177.745 174.990 0.001 0.000 1.279 214 C CA 0.251 59.269 59.018 0.000 0.000 1.698 214 C CB -1.002 26.738 27.740 0.000 0.000 1.821 214 C HN 0.473 nan 8.230 nan 0.000 0.600 215 S N 1.041 116.742 115.700 0.000 0.000 2.382 215 S HA 0.036 4.506 4.470 -0.000 0.000 0.228 215 S C 0.903 175.505 174.600 0.003 0.000 1.027 215 S CA 1.429 59.630 58.200 0.001 0.000 0.991 215 S CB 0.010 63.210 63.200 0.000 0.000 0.823 215 S HN 0.689 nan 8.310 nan 0.000 0.469 216 A N 2.140 124.963 122.820 0.004 0.000 2.342 216 A HA 0.722 5.042 4.320 -0.000 0.000 0.323 216 A C -2.312 175.278 177.584 0.010 0.000 1.125 216 A CA -1.704 50.338 52.037 0.007 0.000 0.785 216 A CB 0.915 19.919 19.000 0.006 0.000 1.221 216 A HN 0.431 nan 8.150 nan 0.000 0.463 217 P HA 0.371 nan 4.420 nan 0.000 0.275 217 P C 0.097 177.414 177.300 0.029 0.000 1.266 217 P CA -0.223 62.890 63.100 0.022 0.000 0.793 217 P CB 0.438 32.151 31.700 0.023 0.000 1.074 218 C N -1.332 117.994 119.300 0.044 0.000 2.403 218 C HA 0.896 5.356 4.460 -0.000 0.000 0.361 218 C C 0.407 175.440 174.990 0.071 0.000 1.274 218 C CA -0.214 58.839 59.018 0.058 0.000 2.433 218 C CB 0.308 28.098 27.740 0.083 0.000 2.323 218 C HN 0.788 nan 8.230 nan 0.000 0.614 219 T N -1.514 113.089 114.554 0.081 0.000 2.932 219 T HA 0.628 4.978 4.350 -0.000 0.000 0.318 219 T C -0.913 173.848 174.700 0.101 0.000 1.265 219 T CA -0.512 61.634 62.100 0.077 0.000 1.036 219 T CB 0.889 69.786 68.868 0.049 0.000 1.209 219 T HN 1.910 nan 8.240 nan 0.000 0.484 220 V N 0.803 120.772 119.914 0.091 0.000 2.378 220 V HA 0.608 4.728 4.120 -0.000 0.000 0.288 220 V C -0.073 176.056 176.094 0.058 0.000 1.016 220 V CA -0.829 61.529 62.300 0.096 0.000 0.840 220 V CB 1.221 33.094 31.823 0.083 0.000 0.994 220 V HN 0.946 nan 8.190 nan 0.000 0.431 221 N N 2.042 120.774 118.700 0.053 0.000 2.214 221 N HA 0.128 4.868 4.740 -0.000 0.000 0.214 221 N C 0.748 176.275 175.510 0.028 0.000 1.132 221 N CA 0.225 53.296 53.050 0.034 0.000 0.856 221 N CB 0.785 39.289 38.487 0.029 0.000 1.020 221 N HN 0.943 nan 8.380 nan 0.000 0.509 222 c N 1.115 119.735 118.600 0.033 0.000 2.703 222 c HA 0.318 4.888 4.570 -0.000 0.000 0.411 222 c C 1.325 175.420 174.090 0.008 0.000 1.290 222 c CA -1.291 55.050 56.329 0.020 0.000 2.054 222 c CB -0.104 42.420 42.510 0.023 0.000 2.732 222 c HN 0.272 nan 8.230 nan 0.000 0.650 223 R N 1.068 121.562 120.500 -0.010 0.000 2.954 223 R HA 0.543 4.883 4.340 -0.000 0.000 0.276 223 R C 0.031 176.314 176.300 -0.028 0.000 1.218 223 R CA -0.253 55.833 56.100 -0.025 0.000 1.149 223 R CB 0.043 30.320 30.300 -0.038 0.000 1.112 223 R HN 0.849 nan 8.270 nan 0.000 0.577 224 V N 0.691 120.575 119.914 -0.051 0.000 2.577 224 V HA 0.424 4.544 4.120 -0.000 0.000 0.303 224 V C -2.484 173.551 176.094 -0.097 0.000 1.042 224 V CA -2.268 60.001 62.300 -0.052 0.000 0.872 224 V CB 1.731 33.499 31.823 -0.092 0.000 0.998 224 V HN 0.545 nan 8.190 nan 0.000 0.423 225 P HA 0.196 nan 4.420 nan 0.000 0.265 225 P C 0.830 178.085 177.300 -0.075 0.000 1.193 225 P CA -0.066 62.939 63.100 -0.159 0.000 0.765 225 P CB 1.274 32.759 31.700 -0.359 0.000 0.823 226 V N 3.152 123.033 119.914 -0.056 0.000 2.379 226 V HA -0.095 4.025 4.120 -0.000 0.000 0.245 226 V C 1.380 177.471 176.094 -0.004 0.000 1.044 226 V CA 0.939 63.215 62.300 -0.040 0.000 1.036 226 V CB -0.162 31.638 31.823 -0.038 0.000 0.664 226 V HN 0.412 nan 8.190 nan 0.000 0.453 227 V N 0.148 120.081 119.914 0.032 0.000 2.872 227 V HA 0.386 4.506 4.120 -0.000 0.000 0.307 227 V C 0.215 176.381 176.094 0.120 0.000 1.072 227 V CA 1.217 63.558 62.300 0.069 0.000 1.148 227 V CB 1.476 33.358 31.823 0.098 0.000 0.954 227 V HN 0.533 nan 8.190 nan 0.000 0.490 228 S N 2.755 118.498 115.700 0.072 0.000 2.703 228 S HA 0.896 5.366 4.470 -0.000 0.000 0.273 228 S C -0.470 174.135 174.600 0.007 0.000 1.178 228 S CA 0.153 58.391 58.200 0.064 0.000 0.838 228 S CB 1.276 64.508 63.200 0.053 0.000 1.178 228 S HN 1.740 nan 8.310 nan 0.000 0.494 229 G N 0.299 109.090 108.800 -0.015 0.000 2.428 229 G HA2 0.343 4.303 3.960 -0.000 0.000 0.305 229 G HA3 0.343 4.303 3.960 -0.000 0.000 0.305 229 G C 0.051 174.928 174.900 -0.038 0.000 1.260 229 G CA -0.034 45.051 45.100 -0.025 0.000 0.853 229 G HN 0.619 nan 8.290 nan 0.000 0.480 230 M N -0.693 118.898 119.600 -0.015 0.000 2.155 230 M HA 0.214 4.694 4.480 -0.000 0.000 0.258 230 M C 1.318 177.615 176.300 -0.005 0.000 1.092 230 M CA 1.073 56.371 55.300 -0.002 0.000 1.153 230 M CB -0.228 32.395 32.600 0.037 0.000 1.316 230 M HN 0.582 nan 8.290 nan 0.000 0.431 231 H N -1.961 117.065 119.070 -0.073 0.000 2.760 231 H HA 0.202 4.758 4.556 -0.000 0.000 0.301 231 H C 0.506 175.766 175.328 -0.114 0.000 1.498 231 H CA -0.616 55.384 56.048 -0.081 0.000 1.525 231 H CB 1.319 31.031 29.762 -0.084 0.000 1.771 231 H HN 0.196 nan 8.280 nan 0.000 0.827 232 c N 0.284 118.746 118.600 -0.230 0.000 2.485 232 c HA 0.003 4.573 4.570 -0.000 0.000 0.278 232 c C 2.453 176.538 174.090 -0.009 0.000 1.356 232 c CA 0.831 57.058 56.329 -0.169 0.000 1.747 232 c CB -0.587 41.799 42.510 -0.205 0.000 2.001 232 c HN 0.915 nan 8.230 nan 0.000 0.501 233 E N 2.077 122.411 120.200 0.223 0.000 2.070 233 E HA -0.255 4.095 4.350 -0.000 0.000 0.197 233 E C 1.465 178.081 176.600 0.027 0.000 1.004 233 E CA 2.173 58.586 56.400 0.021 0.000 0.805 233 E CB -0.413 29.181 29.700 -0.176 0.000 0.744 233 E HN 0.557 nan 8.360 nan 0.000 0.451 234 D N -0.562 119.857 120.400 0.032 0.000 2.123 234 D HA -0.123 4.517 4.640 -0.000 0.000 0.196 234 D C 1.912 178.203 176.300 -0.015 0.000 0.992 234 D CA 1.494 55.496 54.000 0.003 0.000 0.833 234 D CB -0.131 40.674 40.800 0.008 0.000 0.954 234 D HN 0.331 nan 8.370 nan 0.000 0.455 235 I N -0.431 120.108 120.570 -0.052 0.000 2.226 235 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 235 I C 1.981 178.049 176.117 -0.081 0.000 1.100 235 I CA 0.865 62.097 61.300 -0.113 0.000 1.374 235 I CB -0.366 37.446 38.000 -0.314 0.000 1.057 235 I HN 0.140 nan 8.210 nan 0.000 0.413 236 Y N 2.236 122.433 120.300 -0.172 0.000 2.081 236 Y HA -0.296 4.254 4.550 -0.000 0.000 0.280 236 Y C 2.644 178.492 175.900 -0.087 0.000 1.163 236 Y CA 1.741 59.764 58.100 -0.129 0.000 1.135 236 Y CB -0.310 38.077 38.460 -0.122 0.000 0.970 236 Y HN 0.016 nan 8.280 nan 0.000 0.498 237 R N 0.055 120.583 120.500 0.046 0.000 2.303 237 R HA -0.160 4.180 4.340 -0.000 0.000 0.225 237 R C 0.974 177.229 176.300 -0.077 0.000 1.114 237 R CA 1.505 57.592 56.100 -0.022 0.000 1.007 237 R CB -0.572 29.730 30.300 0.003 0.000 0.861 237 R HN 0.563 nan 8.270 nan 0.000 0.471 238 N N -0.785 117.866 118.700 -0.082 0.000 2.214 238 N HA 0.111 4.851 4.740 -0.000 0.000 0.214 238 N C 0.450 175.911 175.510 -0.083 0.000 1.132 238 N CA 0.208 53.218 53.050 -0.068 0.000 0.856 238 N CB 1.477 39.941 38.487 -0.039 0.000 1.020 238 N HN 0.315 nan 8.380 nan 0.000 0.509 239 G N 0.460 109.171 108.800 -0.148 0.000 2.213 239 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.226 239 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.226 239 G C 0.441 175.277 174.900 -0.107 0.000 0.992 239 G CA -0.303 44.712 45.100 -0.142 0.000 0.632 239 G HN 0.393 nan 8.290 nan 0.000 0.511 240 G N 0.226 108.981 108.800 -0.074 0.000 2.428 240 G HA2 0.479 4.439 3.960 -0.000 0.000 0.293 240 G HA3 0.479 4.439 3.960 -0.000 0.000 0.293 240 G C 0.800 175.675 174.900 -0.042 0.000 1.059 240 G CA -0.181 44.938 45.100 0.032 0.000 1.194 240 G HN 0.237 nan 8.290 nan 0.000 0.435 241 R N 1.150 121.653 120.500 0.005 0.000 2.404 241 R HA 0.103 4.443 4.340 -0.000 0.000 0.237 241 R C 1.152 177.524 176.300 0.120 0.000 0.907 241 R CA 0.124 56.234 56.100 0.017 0.000 1.063 241 R CB -0.164 30.086 30.300 -0.083 0.000 1.134 241 R HN 0.603 nan 8.270 nan 0.000 0.529 242 T N -1.101 113.543 114.554 0.149 0.000 2.907 242 T HA 0.456 4.806 4.350 -0.000 0.000 0.284 242 T C 0.302 175.115 174.700 0.187 0.000 1.004 242 T CA -0.469 61.716 62.100 0.142 0.000 1.063 242 T CB 2.157 71.082 68.868 0.096 0.000 0.992 242 T HN -0.198 nan 8.240 nan 0.000 0.483 243 S N 2.799 118.586 115.700 0.146 0.000 2.439 243 S HA 0.464 4.934 4.470 -0.000 0.000 0.282 243 S C 0.065 174.637 174.600 -0.047 0.000 1.170 243 S CA -0.724 57.548 58.200 0.121 0.000 1.054 243 S CB -0.212 63.138 63.200 0.250 0.000 0.956 243 S HN 0.902 nan 8.310 nan 0.000 0.490 244 E N 1.253 121.223 120.200 -0.383 0.000 2.388 244 E HA 0.572 4.922 4.350 -0.000 0.000 0.269 244 E C -1.402 174.746 176.600 -0.755 0.000 1.172 244 E CA -1.371 54.639 56.400 -0.649 0.000 0.887 244 E CB 0.516 30.044 29.700 -0.286 0.000 1.544 244 E HN 0.456 nan 8.360 nan 0.000 0.451 245 A N 0.668 123.173 122.820 -0.526 0.000 2.492 245 A HA 0.494 4.814 4.320 -0.000 0.000 0.254 245 A C -1.380 176.034 177.584 -0.282 0.000 1.091 245 A CA 0.267 52.119 52.037 -0.309 0.000 0.768 245 A CB -0.464 18.431 19.000 -0.176 0.000 1.028 245 A HN 0.435 nan 8.150 nan 0.000 0.498 246 Y N -0.025 120.146 120.300 -0.215 0.000 2.662 246 Y HA 0.567 5.117 4.550 -0.000 0.000 0.335 246 Y C -0.738 175.084 175.900 -0.130 0.000 1.066 246 Y CA -0.605 57.431 58.100 -0.106 0.000 1.116 246 Y CB 1.516 39.909 38.460 -0.112 0.000 1.308 246 Y HN 0.605 nan 8.280 nan 0.000 0.502 247 Y N 2.032 122.355 120.300 0.039 0.000 2.377 247 Y HA 0.636 5.186 4.550 -0.000 0.000 0.339 247 Y C -0.101 175.725 175.900 -0.124 0.000 1.011 247 Y CA -1.009 57.050 58.100 -0.069 0.000 1.093 247 Y CB 1.403 39.822 38.460 -0.068 0.000 1.201 247 Y HN 0.354 nan 8.280 nan 0.000 0.455 248 I N 0.134 120.584 120.570 -0.200 0.000 3.042 248 I HA 0.676 4.846 4.170 -0.000 0.000 0.310 248 I C -1.190 174.696 176.117 -0.385 0.000 1.117 248 I CA -1.192 59.943 61.300 -0.276 0.000 1.003 248 I CB 2.587 40.369 38.000 -0.364 0.000 1.228 248 I HN 0.560 nan 8.210 nan 0.000 0.443 249 Q N 4.007 123.670 119.800 -0.229 0.000 3.255 249 Q HA 0.397 4.737 4.340 -0.000 0.000 0.231 249 Q C -2.384 173.586 176.000 -0.050 0.000 0.935 249 Q CA -1.525 54.191 55.803 -0.146 0.000 0.714 249 Q CB 1.756 30.466 28.738 -0.047 0.000 1.345 249 Q HN 0.571 nan 8.270 nan 0.000 0.463 250 P HA -0.003 nan 4.420 nan 0.000 0.220 250 P C -0.582 176.798 177.300 0.134 0.000 1.152 250 P CA 0.675 63.817 63.100 0.070 0.000 0.812 250 P CB 0.442 32.209 31.700 0.112 0.000 0.792 251 D N -0.068 120.442 120.400 0.183 0.000 2.381 251 D HA 0.170 4.810 4.640 -0.000 0.000 0.235 251 D C 1.172 177.636 176.300 0.273 0.000 1.068 251 D CA -0.450 53.732 54.000 0.302 0.000 0.832 251 D CB 1.009 42.086 40.800 0.462 0.000 1.101 251 D HN -0.232 nan 8.370 nan 0.000 0.515 252 L N 2.246 123.626 121.223 0.261 0.000 2.450 252 L HA -0.078 4.262 4.340 -0.000 0.000 0.224 252 L C 1.296 178.325 176.870 0.265 0.000 1.149 252 L CA 1.155 56.113 54.840 0.198 0.000 0.816 252 L CB -0.614 41.526 42.059 0.135 0.000 0.932 252 L HN 0.545 nan 8.230 nan 0.000 0.449 253 F N -2.245 117.736 119.950 0.051 0.000 2.664 253 F HA 0.387 4.914 4.527 -0.000 0.000 0.303 253 F C 0.505 176.342 175.800 0.061 0.000 1.092 253 F CA -1.143 56.887 58.000 0.050 0.000 1.305 253 F CB -0.625 38.404 39.000 0.049 0.000 1.054 253 F HN -0.190 nan 8.300 nan 0.000 0.565 254 S N 1.080 116.648 115.700 -0.220 0.000 2.526 254 S HA 0.349 4.819 4.470 -0.000 0.000 0.293 254 S C -0.445 174.127 174.600 -0.046 0.000 1.092 254 S CA -0.828 57.202 58.200 -0.283 0.000 0.980 254 S CB 1.839 64.832 63.200 -0.345 0.000 1.048 254 S HN 0.081 nan 8.310 nan 0.000 0.483 255 E N 1.947 122.138 120.200 -0.016 0.000 2.422 255 E HA 0.174 4.524 4.350 -0.000 0.000 0.260 255 E C -2.366 174.293 176.600 0.099 0.000 1.108 255 E CA -1.571 54.855 56.400 0.044 0.000 0.943 255 E CB -0.346 29.384 29.700 0.049 0.000 0.961 255 E HN 0.260 nan 8.360 nan 0.000 0.443 256 P HA 0.131 nan 4.420 nan 0.000 0.278 256 P C -1.088 176.306 177.300 0.157 0.000 1.238 256 P CA 0.052 63.182 63.100 0.050 0.000 0.794 256 P CB 0.242 32.001 31.700 0.098 0.000 0.955 257 Y N -1.126 119.182 120.300 0.014 0.000 2.545 257 Y HA 0.587 5.137 4.550 0.000 0.000 0.348 257 Y C -0.074 175.563 175.900 -0.438 0.000 1.002 257 Y CA -1.816 56.185 58.100 -0.165 0.000 1.039 257 Y CB 1.208 39.580 38.460 -0.147 0.000 1.271 257 Y HN 0.108 nan 8.280 nan 0.000 0.467 258 K N 1.907 121.973 120.400 -0.557 0.000 2.350 258 K HA 0.542 4.862 4.320 -0.000 0.000 0.279 258 K C -1.432 174.990 176.600 -0.297 0.000 1.027 258 K CA -0.315 55.540 56.287 -0.720 0.000 0.969 258 K CB 0.858 32.935 32.500 -0.705 0.000 0.954 258 K HN 0.747 nan 8.250 nan 0.000 0.474 259 V N 5.186 124.960 119.914 -0.233 0.000 3.120 259 V HA 0.384 4.504 4.120 -0.000 0.000 0.303 259 V C -1.770 174.320 176.094 -0.006 0.000 1.238 259 V CA -0.957 61.281 62.300 -0.103 0.000 1.008 259 V CB 1.740 33.570 31.823 0.012 0.000 1.064 259 V HN 0.738 nan 8.190 nan 0.000 0.434 260 F N 5.123 125.087 119.950 0.024 0.000 2.391 260 F HA 0.572 5.099 4.527 -0.000 0.000 0.359 260 F C 0.240 176.111 175.800 0.119 0.000 1.122 260 F CA -0.219 57.850 58.000 0.115 0.000 1.120 260 F CB 0.517 39.641 39.000 0.205 0.000 1.142 260 F HN 0.542 nan 8.300 nan 0.000 0.483 261 c N 5.244 123.804 118.600 -0.066 0.000 2.388 261 c HA 0.244 4.814 4.570 -0.000 0.000 0.362 261 c C -0.099 174.085 174.090 0.158 0.000 1.266 261 c CA -0.727 55.610 56.329 0.013 0.000 2.028 261 c CB 0.562 42.926 42.510 -0.244 0.000 2.440 261 c HN 0.648 nan 8.230 nan 0.000 0.547 262 D N 3.523 124.083 120.400 0.267 0.000 2.454 262 D HA 0.257 4.897 4.640 -0.000 0.000 0.225 262 D C 0.365 176.795 176.300 0.215 0.000 1.081 262 D CA -0.251 53.930 54.000 0.302 0.000 0.864 262 D CB 0.805 41.775 40.800 0.283 0.000 1.040 262 D HN 0.413 nan 8.370 nan 0.000 0.517 263 M N 2.258 121.957 119.600 0.165 0.000 2.428 263 M HA 0.124 4.604 4.480 -0.000 0.000 0.239 263 M C 0.961 177.342 176.300 0.135 0.000 1.121 263 M CA 0.281 55.668 55.300 0.144 0.000 1.019 263 M CB 0.133 32.855 32.600 0.204 0.000 1.485 263 M HN 0.350 nan 8.290 nan 0.000 0.484 264 E N 0.226 120.501 120.200 0.124 0.000 2.110 264 E HA 0.108 4.458 4.350 -0.000 0.000 0.193 264 E C 0.416 177.024 176.600 0.013 0.000 0.950 264 E CA 0.129 56.573 56.400 0.073 0.000 0.840 264 E CB 0.271 30.012 29.700 0.068 0.000 0.809 264 E HN 0.179 nan 8.360 nan 0.000 0.465 265 S N 1.298 116.999 115.700 0.002 0.000 2.566 265 S HA -0.046 4.424 4.470 -0.000 0.000 0.280 265 S C -0.106 174.465 174.600 -0.049 0.000 1.343 265 S CA -0.199 57.914 58.200 -0.144 0.000 1.036 265 S CB 0.059 63.172 63.200 -0.146 0.000 0.866 265 S HN 0.331 nan 8.310 nan 0.000 0.526 266 H N 0.828 119.831 119.070 -0.111 0.000 2.151 266 H HA -0.250 4.306 4.556 -0.000 0.000 0.329 266 H C 1.457 176.874 175.328 0.149 0.000 0.945 266 H CA 0.907 56.944 56.048 -0.019 0.000 1.093 266 H CB -1.831 27.884 29.762 -0.079 0.000 1.568 266 H HN 1.183 nan 8.280 nan 0.000 0.360 267 G N -1.405 107.427 108.800 0.054 0.000 2.176 267 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.253 267 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.253 267 G C 0.922 175.663 174.900 -0.266 0.000 0.979 267 G CA 0.817 45.873 45.100 -0.074 0.000 0.641 267 G HN 1.587 nan 8.290 nan 0.000 0.530 268 G N -0.891 107.877 108.800 -0.053 0.000 2.749 268 G HA2 0.403 4.363 3.960 -0.000 0.000 0.242 268 G HA3 0.403 4.363 3.960 -0.000 0.000 0.242 268 G C 1.678 176.307 174.900 -0.451 0.000 1.364 268 G CA 1.423 46.430 45.100 -0.155 0.000 0.888 268 G HN 2.529 nan 8.290 nan 0.000 0.566 269 G N -2.599 105.993 108.800 -0.347 0.000 2.143 269 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.249 269 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.249 269 G C 0.334 175.076 174.900 -0.263 0.000 0.981 269 G CA 0.967 45.875 45.100 -0.321 0.000 0.665 269 G HN 1.450 nan 8.290 nan 0.000 0.528 270 W N 1.169 122.452 121.300 -0.028 0.000 2.358 270 W HA 0.563 5.223 4.660 -0.000 0.000 0.307 270 W C 0.526 177.025 176.519 -0.034 0.000 1.203 270 W CA -0.421 56.927 57.345 0.005 0.000 1.279 270 W CB 1.100 30.550 29.460 -0.017 0.000 1.264 270 W HN 0.023 nan 8.180 nan 0.000 0.474 271 T N 3.748 118.378 114.554 0.127 0.000 2.723 271 T HA 0.187 4.537 4.350 -0.000 0.000 0.297 271 T C 0.126 174.869 174.700 0.071 0.000 0.925 271 T CA -0.571 61.505 62.100 -0.039 0.000 1.030 271 T CB 0.248 68.895 68.868 -0.367 0.000 0.905 271 T HN 0.048 nan 8.240 nan 0.000 0.502 272 V N 5.211 125.205 119.914 0.134 0.000 2.479 272 V HA 0.032 4.152 4.120 -0.000 0.000 0.281 272 V C 1.253 177.351 176.094 0.007 0.000 1.031 272 V CA 0.209 62.544 62.300 0.057 0.000 1.038 272 V CB 0.915 32.809 31.823 0.119 0.000 0.981 272 V HN 0.808 nan 8.190 nan 0.000 0.478 273 V N 3.432 123.241 119.914 -0.175 0.000 3.431 273 V HA 0.171 4.291 4.120 -0.000 0.000 0.253 273 V C 0.484 176.278 176.094 -0.500 0.000 1.184 273 V CA 0.792 62.924 62.300 -0.281 0.000 1.104 273 V CB 0.297 31.916 31.823 -0.339 0.000 0.799 273 V HN 0.902 nan 8.190 nan 0.000 0.462 274 Q N 0.765 120.290 119.800 -0.458 0.000 2.391 274 Q HA 0.396 4.736 4.340 -0.000 0.000 0.279 274 Q C -2.142 173.646 176.000 -0.354 0.000 1.028 274 Q CA -0.361 55.255 55.803 -0.312 0.000 0.836 274 Q CB 2.660 31.488 28.738 0.150 0.000 1.414 274 Q HN 0.370 nan 8.270 nan 0.000 0.397 275 N N 1.516 120.030 118.700 -0.311 0.000 2.554 275 N HA 0.366 5.106 4.740 -0.000 0.000 0.271 275 N C -1.856 173.559 175.510 -0.157 0.000 1.081 275 N CA -0.334 52.545 53.050 -0.284 0.000 0.994 275 N CB 1.126 39.339 38.487 -0.456 0.000 1.641 275 N HN 0.452 nan 8.380 nan 0.000 0.511 276 R N 2.412 122.821 120.500 -0.152 0.000 2.664 276 R HA 0.710 5.050 4.340 -0.000 0.000 0.286 276 R C -0.376 175.855 176.300 -0.114 0.000 0.967 276 R CA -0.758 55.251 56.100 -0.151 0.000 0.933 276 R CB 1.343 31.577 30.300 -0.110 0.000 1.146 276 R HN 0.395 nan 8.270 nan 0.000 0.468 277 V N 0.167 119.976 119.914 -0.175 0.000 4.217 277 V HA 0.039 4.159 4.120 -0.000 0.000 0.321 277 V C -1.922 174.041 176.094 -0.218 0.000 1.783 277 V CA 0.500 62.714 62.300 -0.142 0.000 1.458 277 V CB 0.153 31.908 31.823 -0.113 0.000 1.027 277 V HN 1.020 nan 8.190 nan 0.000 0.368 278 D N -1.124 118.942 120.400 -0.556 0.000 2.602 278 D HA 0.308 4.948 4.640 -0.000 0.000 0.215 278 D C 0.302 176.187 176.300 -0.690 0.000 1.148 278 D CA 0.209 53.905 54.000 -0.507 0.000 0.764 278 D CB 0.376 41.152 40.800 -0.039 0.000 2.364 278 D HN 0.156 nan 8.370 nan 0.000 0.484 279 G N 0.481 108.873 108.800 -0.680 0.000 3.211 279 G HA2 0.182 4.142 3.960 -0.000 0.000 0.235 279 G HA3 0.182 4.142 3.960 -0.000 0.000 0.235 279 G C 0.989 175.879 174.900 -0.017 0.000 1.032 279 G CA 0.335 45.279 45.100 -0.261 0.000 1.819 279 G HN 0.632 nan 8.290 nan 0.000 0.590 280 S N -1.089 114.617 115.700 0.010 0.000 2.561 280 S HA 0.206 4.676 4.470 -0.000 0.000 0.225 280 S C 0.920 175.627 174.600 0.179 0.000 0.977 280 S CA 0.101 58.375 58.200 0.123 0.000 0.926 280 S CB 0.293 63.621 63.200 0.213 0.000 0.769 280 S HN 0.150 nan 8.310 nan 0.000 0.533 281 S N 1.934 117.771 115.700 0.228 0.000 2.541 281 S HA 0.483 4.953 4.470 -0.000 0.000 0.280 281 S C -1.043 173.752 174.600 0.326 0.000 1.112 281 S CA -0.879 57.477 58.200 0.260 0.000 0.925 281 S CB 1.490 64.874 63.200 0.306 0.000 1.067 281 S HN 0.429 nan 8.310 nan 0.000 0.479 282 N N 0.805 119.577 118.700 0.119 0.000 2.488 282 N HA 0.313 5.053 4.740 -0.000 0.000 0.274 282 N C -0.619 174.851 175.510 -0.067 0.000 1.111 282 N CA -0.351 52.735 53.050 0.061 0.000 0.974 282 N CB 0.082 38.507 38.487 -0.102 0.000 1.089 282 N HN 0.496 nan 8.380 nan 0.000 0.465 283 F N 1.151 121.064 119.950 -0.061 0.000 2.678 283 F HA 0.377 4.904 4.527 -0.000 0.000 0.305 283 F C 1.348 177.101 175.800 -0.079 0.000 1.090 283 F CA -0.351 57.647 58.000 -0.003 0.000 1.272 283 F CB 0.031 39.165 39.000 0.224 0.000 1.060 283 F HN 0.586 nan 8.300 nan 0.000 0.576 284 A N 1.760 124.560 122.820 -0.033 0.000 3.063 284 A HA 0.364 4.684 4.320 -0.000 0.000 0.263 284 A C 0.331 177.696 177.584 -0.365 0.000 1.736 284 A CA -0.279 51.691 52.037 -0.111 0.000 1.408 284 A CB -0.741 18.169 19.000 -0.150 0.000 1.108 284 A HN -0.043 nan 8.150 nan 0.000 0.621 285 R N 1.076 121.392 120.500 -0.306 0.000 2.732 285 R HA 0.386 4.726 4.340 -0.000 0.000 0.278 285 R C -0.583 175.742 176.300 0.042 0.000 0.976 285 R CA -0.790 55.068 56.100 -0.404 0.000 0.963 285 R CB 0.785 30.530 30.300 -0.926 0.000 1.150 285 R HN 0.638 nan 8.270 nan 0.000 0.478 286 D N 0.231 120.693 120.400 0.104 0.000 2.349 286 D HA -0.132 4.508 4.640 -0.000 0.000 0.239 286 D C 0.967 177.514 176.300 0.411 0.000 1.315 286 D CA -0.430 53.806 54.000 0.393 0.000 0.937 286 D CB 0.619 41.645 40.800 0.376 0.000 1.133 286 D HN 0.539 nan 8.370 nan 0.000 0.489 287 W N 0.652 122.115 121.300 0.270 0.000 2.358 287 W HA -0.215 4.445 4.660 0.000 0.000 0.303 287 W C 1.350 177.987 176.519 0.197 0.000 1.208 287 W CA 1.696 59.187 57.345 0.243 0.000 1.274 287 W CB -0.459 29.120 29.460 0.200 0.000 1.138 287 W HN 0.490 nan 8.180 nan 0.000 0.515 288 N N -0.647 118.249 118.700 0.327 0.000 2.104 288 N HA -0.180 4.560 4.740 -0.000 0.000 0.190 288 N C 1.664 177.217 175.510 0.071 0.000 1.024 288 N CA 2.601 55.763 53.050 0.187 0.000 0.853 288 N CB -0.527 38.070 38.487 0.184 0.000 1.008 288 N HN -0.057 nan 8.380 nan 0.000 0.424 289 T N -0.338 114.255 114.554 0.065 0.000 2.777 289 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 289 T C 1.382 176.126 174.700 0.072 0.000 1.040 289 T CA 0.956 63.059 62.100 0.006 0.000 1.141 289 T CB -0.353 68.423 68.868 -0.153 0.000 0.868 289 T HN 0.264 nan 8.240 nan 0.000 0.444 290 Y N 1.395 121.682 120.300 -0.022 0.000 2.439 290 Y HA 0.055 4.605 4.550 -0.000 0.000 0.292 290 Y C 2.408 178.194 175.900 -0.190 0.000 1.130 290 Y CA 0.749 58.798 58.100 -0.084 0.000 1.254 290 Y CB -0.027 38.224 38.460 -0.347 0.000 1.000 290 Y HN 0.092 nan 8.280 nan 0.000 0.554 291 K N -0.301 119.998 120.400 -0.169 0.000 2.076 291 K HA -0.053 4.267 4.320 -0.000 0.000 0.204 291 K C 2.178 178.711 176.600 -0.112 0.000 1.051 291 K CA 1.005 57.133 56.287 -0.263 0.000 0.949 291 K CB -0.124 32.238 32.500 -0.229 0.000 0.726 291 K HN 0.187 nan 8.250 nan 0.000 0.443 292 A N 0.814 123.611 122.820 -0.038 0.000 1.930 292 A HA -0.043 4.277 4.320 -0.000 0.000 0.215 292 A C 0.282 177.833 177.584 -0.055 0.000 1.176 292 A CA 1.185 53.199 52.037 -0.038 0.000 0.632 292 A CB -0.088 18.906 19.000 -0.009 0.000 0.819 292 A HN 0.607 nan 8.150 nan 0.000 0.445 293 E N -2.931 117.283 120.200 0.023 0.000 6.068 293 E HA 0.079 4.429 4.350 -0.000 0.000 0.553 293 E C -1.443 175.198 176.600 0.068 0.000 1.217 293 E CA 0.337 56.724 56.400 -0.021 0.000 3.042 293 E CB -0.994 28.611 29.700 -0.158 0.000 0.783 293 E HN 0.958 nan 8.360 nan 0.000 0.262 294 F N 0.178 120.072 119.950 -0.094 0.000 2.719 294 F HA 0.769 5.296 4.527 0.000 0.000 0.309 294 F C 0.033 175.754 175.800 -0.132 0.000 1.138 294 F CA 0.410 58.311 58.000 -0.165 0.000 0.943 294 F CB 1.110 39.938 39.000 -0.287 0.000 1.304 294 F HN 1.068 nan 8.300 nan 0.000 0.445 295 G N 1.670 110.554 108.800 0.141 0.000 2.549 295 G HA2 0.072 4.031 3.960 -0.000 0.000 0.404 295 G HA3 0.072 4.031 3.960 -0.000 0.000 0.404 295 G C -2.169 172.726 174.900 -0.007 0.000 1.292 295 G CA -0.897 44.257 45.100 0.089 0.000 0.935 295 G HN 0.979 nan 8.290 nan 0.000 0.512 296 N N -0.133 118.552 118.700 -0.025 0.000 2.372 296 N HA 0.501 5.241 4.740 -0.000 0.000 0.291 296 N C 1.132 176.496 175.510 -0.243 0.000 1.024 296 N CA -0.713 52.209 53.050 -0.213 0.000 0.873 296 N CB 1.730 39.967 38.487 -0.416 0.000 1.206 296 N HN 0.326 nan 8.380 nan 0.000 0.486 297 I N 1.475 121.805 120.570 -0.400 0.000 2.252 297 I HA -0.025 4.145 4.170 -0.000 0.000 0.245 297 I C 1.005 177.072 176.117 -0.084 0.000 1.102 297 I CA 1.047 62.073 61.300 -0.457 0.000 1.385 297 I CB -0.259 37.439 38.000 -0.503 0.000 1.064 297 I HN 0.661 nan 8.210 nan 0.000 0.414 298 A N -1.945 120.736 122.820 -0.232 0.000 2.586 298 A HA 0.630 4.950 4.320 -0.000 0.000 0.291 298 A C -1.514 175.865 177.584 -0.342 0.000 1.062 298 A CA -0.592 51.351 52.037 -0.156 0.000 0.666 298 A CB 0.347 19.465 19.000 0.197 0.000 1.281 298 A HN -0.087 nan 8.150 nan 0.000 0.421 299 F N 0.195 120.207 119.950 0.102 0.000 2.556 299 F HA 0.635 5.162 4.527 -0.000 0.000 0.327 299 F C 1.240 177.076 175.800 0.059 0.000 1.059 299 F CA -0.276 57.763 58.000 0.065 0.000 0.953 299 F CB 1.706 40.740 39.000 0.056 0.000 1.227 299 F HN 0.804 nan 8.300 nan 0.000 0.478 300 G N 1.232 110.190 108.800 0.263 0.000 2.299 300 G HA2 0.047 4.007 3.960 -0.000 0.000 0.256 300 G HA3 0.047 4.007 3.960 -0.000 0.000 0.256 300 G C 0.678 175.653 174.900 0.124 0.000 1.259 300 G CA -0.475 44.711 45.100 0.144 0.000 0.943 300 G HN 0.763 nan 8.290 nan 0.000 0.479 301 N N 2.004 120.762 118.700 0.098 0.000 2.571 301 N HA 0.086 4.826 4.740 -0.000 0.000 0.189 301 N C 1.438 176.981 175.510 0.056 0.000 1.154 301 N CA 1.069 54.168 53.050 0.083 0.000 0.907 301 N CB 0.256 38.787 38.487 0.073 0.000 0.977 301 N HN 0.984 nan 8.380 nan 0.000 0.449 302 G N 0.265 109.094 108.800 0.049 0.000 2.424 302 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.207 302 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.207 302 G C 0.939 175.854 174.900 0.026 0.000 1.061 302 G CA 0.247 45.367 45.100 0.033 0.000 0.657 302 G HN 0.330 nan 8.290 nan 0.000 0.508 303 K N 0.518 120.932 120.400 0.024 0.000 2.027 303 K HA 0.461 4.781 4.320 -0.000 0.000 0.215 303 K C 1.270 177.880 176.600 0.016 0.000 1.027 303 K CA 1.486 57.782 56.287 0.015 0.000 0.967 303 K CB -0.657 31.850 32.500 0.011 0.000 0.867 303 K HN 0.440 nan 8.250 nan 0.000 0.449 304 S N -0.072 115.635 115.700 0.013 0.000 2.883 304 S HA 0.203 4.673 4.470 -0.000 0.000 0.227 304 S C -0.286 174.315 174.600 0.001 0.000 0.779 304 S CA -0.478 57.729 58.200 0.011 0.000 1.232 304 S CB 0.209 63.411 63.200 0.003 0.000 1.314 304 S HN 0.365 nan 8.310 nan 0.000 0.554 305 I N -0.797 119.774 120.570 0.002 0.000 2.312 305 I HA 0.527 4.697 4.170 -0.000 0.000 0.290 305 I C -0.125 175.995 176.117 0.005 0.000 1.008 305 I CA -0.657 60.631 61.300 -0.020 0.000 1.226 305 I CB 0.934 38.916 38.000 -0.030 0.000 1.371 305 I HN -0.019 nan 8.210 nan 0.000 0.468 306 c N 6.449 125.041 118.600 -0.013 0.000 2.485 306 c HA 0.141 4.711 4.570 -0.000 0.000 0.408 306 c C 1.392 175.507 174.090 0.041 0.000 1.034 306 c CA -0.245 56.102 56.329 0.030 0.000 1.267 306 c CB -2.144 40.367 42.510 0.002 0.000 1.703 306 c HN 0.917 nan 8.230 nan 0.000 0.530 307 N N 0.849 119.616 118.700 0.112 0.000 2.177 307 N HA 0.174 4.914 4.740 -0.000 0.000 0.218 307 N C -0.241 175.482 175.510 0.355 0.000 1.182 307 N CA -0.014 53.146 53.050 0.184 0.000 0.882 307 N CB -0.024 38.524 38.487 0.102 0.000 1.052 307 N HN 0.540 nan 8.380 nan 0.000 0.519 308 I N 2.738 123.492 120.570 0.307 0.000 2.282 308 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 308 I C -2.117 174.151 176.117 0.252 0.000 1.090 308 I CA -2.324 59.139 61.300 0.271 0.000 1.231 308 I CB 0.884 39.045 38.000 0.268 0.000 1.434 308 I HN -0.103 nan 8.210 nan 0.000 0.487 309 P HA 0.011 nan 4.420 nan 0.000 0.265 309 P C 0.009 177.252 177.300 -0.095 0.000 1.187 309 P CA 0.280 63.190 63.100 -0.316 0.000 0.766 309 P CB 1.151 32.294 31.700 -0.929 0.000 0.820 310 G N 1.991 110.724 108.800 -0.112 0.000 2.932 310 G HA2 0.344 4.304 3.960 -0.000 0.000 0.283 310 G HA3 0.344 4.304 3.960 -0.000 0.000 0.283 310 G C -0.878 174.048 174.900 0.045 0.000 1.336 310 G CA -0.620 44.434 45.100 -0.077 0.000 1.056 310 G HN 0.437 nan 8.290 nan 0.000 0.522 311 E N 0.122 120.397 120.200 0.124 0.000 2.167 311 E HA 0.419 4.769 4.350 -0.000 0.000 0.284 311 E C -1.295 175.470 176.600 0.274 0.000 1.016 311 E CA -0.038 56.484 56.400 0.203 0.000 0.817 311 E CB 1.343 31.227 29.700 0.307 0.000 1.080 311 E HN 0.523 nan 8.360 nan 0.000 0.397 312 Y N 0.117 120.487 120.300 0.117 0.000 2.713 312 Y HA 0.484 5.034 4.550 -0.000 0.000 0.335 312 Y C -1.892 173.897 175.900 -0.185 0.000 1.222 312 Y CA -1.385 56.618 58.100 -0.161 0.000 1.061 312 Y CB 1.304 39.645 38.460 -0.199 0.000 1.314 312 Y HN 0.534 nan 8.280 nan 0.000 0.453 313 W N 5.301 126.234 121.300 -0.612 0.000 2.517 313 W HA 0.507 5.167 4.660 0.000 0.000 0.301 313 W C -1.838 174.503 176.519 -0.297 0.000 1.002 313 W CA -1.074 55.928 57.345 -0.572 0.000 1.415 313 W CB 1.651 30.435 29.460 -1.126 0.000 1.275 313 W HN 0.829 nan 8.180 nan 0.000 0.413 314 L N 5.413 126.464 121.223 -0.286 0.000 2.525 314 L HA 0.282 4.622 4.340 -0.000 0.000 0.278 314 L C 1.218 177.764 176.870 -0.539 0.000 1.218 314 L CA 1.156 55.823 54.840 -0.288 0.000 0.878 314 L CB 0.469 42.412 42.059 -0.194 0.000 1.127 314 L HN 0.534 nan 8.230 nan 0.000 0.492 315 G N 3.478 112.079 108.800 -0.332 0.000 2.287 315 G HA2 0.029 3.989 3.960 -0.000 0.000 0.235 315 G HA3 0.029 3.989 3.960 -0.000 0.000 0.235 315 G C 0.836 175.578 174.900 -0.264 0.000 1.258 315 G CA 0.254 45.227 45.100 -0.211 0.000 0.884 315 G HN 0.886 nan 8.290 nan 0.000 0.518 316 T N 2.114 116.587 114.554 -0.135 0.000 2.665 316 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 316 T C 2.461 176.898 174.700 -0.439 0.000 1.035 316 T CA 1.761 63.654 62.100 -0.345 0.000 1.151 316 T CB -0.141 68.227 68.868 -0.835 0.000 0.862 316 T HN 0.526 nan 8.240 nan 0.000 0.438 317 K N 0.908 121.055 120.400 -0.422 0.000 2.103 317 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 317 K C 2.301 178.912 176.600 0.020 0.000 1.048 317 K CA 1.632 57.850 56.287 -0.115 0.000 0.930 317 K CB -0.880 31.618 32.500 -0.004 0.000 0.716 317 K HN 0.279 nan 8.250 nan 0.000 0.444 318 T N 0.011 114.507 114.554 -0.098 0.000 2.737 318 T HA -0.087 4.263 4.350 -0.000 0.000 0.265 318 T C 1.780 176.484 174.700 0.007 0.000 1.038 318 T CA 1.496 63.538 62.100 -0.097 0.000 1.144 318 T CB -0.260 68.410 68.868 -0.331 0.000 0.866 318 T HN -0.009 nan 8.240 nan 0.000 0.434 319 V N 1.800 121.694 119.914 -0.035 0.000 2.287 319 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 319 V C 2.397 178.590 176.094 0.165 0.000 1.053 319 V CA 2.000 64.338 62.300 0.063 0.000 1.027 319 V CB -0.864 30.984 31.823 0.042 0.000 0.646 319 V HN 0.638 nan 8.190 nan 0.000 0.447 320 H N 0.305 119.427 119.070 0.087 0.000 2.290 320 H HA -0.182 4.374 4.556 -0.000 0.000 0.298 320 H C 2.367 177.796 175.328 0.168 0.000 1.087 320 H CA 2.105 58.256 56.048 0.172 0.000 1.291 320 H CB -0.081 29.861 29.762 0.300 0.000 1.369 320 H HN 0.372 nan 8.280 nan 0.000 0.492 321 Q N 0.811 120.776 119.800 0.276 0.000 2.135 321 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 321 Q C 2.831 178.899 176.000 0.115 0.000 0.981 321 Q CA 0.805 56.734 55.803 0.211 0.000 0.856 321 Q CB -0.549 28.352 28.738 0.272 0.000 0.902 321 Q HN 0.522 nan 8.270 nan 0.000 0.425 322 L N 0.790 122.094 121.223 0.134 0.000 2.042 322 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 322 L C 2.331 179.278 176.870 0.128 0.000 1.076 322 L CA 1.992 56.925 54.840 0.154 0.000 0.749 322 L CB -0.410 41.754 42.059 0.175 0.000 0.893 322 L HN 0.387 nan 8.230 nan 0.000 0.432 323 T N -4.268 110.335 114.554 0.080 0.000 3.067 323 T HA -0.121 4.229 4.350 -0.000 0.000 0.257 323 T C 1.861 176.534 174.700 -0.046 0.000 1.105 323 T CA 0.239 62.372 62.100 0.054 0.000 1.104 323 T CB 0.001 68.900 68.868 0.051 0.000 0.925 323 T HN 0.144 nan 8.240 nan 0.000 0.498 324 K N 1.242 121.561 120.400 -0.136 0.000 2.103 324 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 324 K C 2.401 178.966 176.600 -0.060 0.000 1.052 324 K CA 1.061 57.258 56.287 -0.149 0.000 0.945 324 K CB -0.292 32.084 32.500 -0.207 0.000 0.722 324 K HN 0.542 nan 8.250 nan 0.000 0.443 325 Q N -0.665 119.143 119.800 0.014 0.000 2.096 325 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 325 Q C -0.283 175.761 176.000 0.074 0.000 0.982 325 Q CA 1.351 57.191 55.803 0.061 0.000 0.850 325 Q CB 0.236 29.044 28.738 0.117 0.000 0.901 325 Q HN 0.262 nan 8.270 nan 0.000 0.422 326 H N -0.660 118.421 119.070 0.019 0.000 3.179 326 H HA 0.045 4.601 4.556 0.000 0.000 0.301 326 H C -1.219 174.122 175.328 0.023 0.000 1.382 326 H CA -0.184 55.870 56.048 0.011 0.000 1.605 326 H CB 0.653 30.415 29.762 0.001 0.000 2.343 326 H HN 0.127 nan 8.280 nan 0.000 0.372 327 T N 4.445 119.065 114.554 0.109 0.000 2.772 327 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 327 T C 0.711 175.503 174.700 0.153 0.000 1.025 327 T CA 0.589 62.761 62.100 0.120 0.000 1.139 327 T CB 0.393 69.318 68.868 0.095 0.000 1.053 327 T HN 0.339 nan 8.240 nan 0.000 0.483 328 Q N 1.614 121.532 119.800 0.197 0.000 2.385 328 Q HA 0.435 4.775 4.340 -0.000 0.000 0.262 328 Q C -0.089 176.065 176.000 0.256 0.000 1.050 328 Q CA -0.916 55.007 55.803 0.200 0.000 0.903 328 Q CB 1.639 30.540 28.738 0.272 0.000 1.325 328 Q HN 0.827 nan 8.270 nan 0.000 0.485 329 Q N -0.800 119.128 119.800 0.213 0.000 2.340 329 Q HA 0.695 5.035 4.340 -0.000 0.000 0.268 329 Q C -0.977 175.220 176.000 0.329 0.000 1.031 329 Q CA -0.703 55.268 55.803 0.279 0.000 0.804 329 Q CB 2.172 31.035 28.738 0.209 0.000 1.286 329 Q HN 0.316 nan 8.270 nan 0.000 0.448 330 V N 3.944 124.026 119.914 0.280 0.000 2.834 330 V HA 0.738 4.858 4.120 -0.000 0.000 0.313 330 V C -1.339 174.828 176.094 0.120 0.000 1.060 330 V CA -0.828 61.494 62.300 0.036 0.000 0.989 330 V CB 1.794 33.401 31.823 -0.360 0.000 1.041 330 V HN 0.809 nan 8.190 nan 0.000 0.459 331 L N 5.270 126.361 121.223 -0.219 0.000 2.516 331 L HA 0.639 4.979 4.340 -0.000 0.000 0.267 331 L C -1.853 174.807 176.870 -0.349 0.000 0.957 331 L CA -0.082 54.546 54.840 -0.353 0.000 0.860 331 L CB 1.769 43.141 42.059 -1.146 0.000 1.265 331 L HN 0.517 nan 8.230 nan 0.000 0.403 332 F N 2.591 122.408 119.950 -0.221 0.000 2.415 332 F HA 0.544 5.071 4.527 -0.000 0.000 0.348 332 F C -0.160 175.460 175.800 -0.300 0.000 1.119 332 F CA -0.327 57.536 58.000 -0.230 0.000 1.069 332 F CB 1.388 40.254 39.000 -0.223 0.000 1.124 332 F HN 0.483 nan 8.300 nan 0.000 0.472 333 D N 4.701 125.026 120.400 -0.124 0.000 2.425 333 D HA 0.507 5.147 4.640 -0.000 0.000 0.240 333 D C -0.400 175.804 176.300 -0.159 0.000 1.080 333 D CA -0.345 53.595 54.000 -0.100 0.000 0.836 333 D CB 1.220 41.975 40.800 -0.075 0.000 1.125 333 D HN 0.413 nan 8.370 nan 0.000 0.525 334 M N -0.588 118.858 119.600 -0.257 0.000 2.591 334 M HA 0.790 5.270 4.480 -0.000 0.000 0.306 334 M C -1.110 175.067 176.300 -0.206 0.000 1.190 334 M CA -0.747 54.422 55.300 -0.218 0.000 0.889 334 M CB 2.321 34.765 32.600 -0.261 0.000 1.728 334 M HN 0.009 nan 8.290 nan 0.000 0.458 335 S N 1.300 116.971 115.700 -0.048 0.000 2.547 335 S HA 0.448 4.918 4.470 -0.000 0.000 0.281 335 S C -1.237 173.464 174.600 0.168 0.000 1.118 335 S CA -0.874 57.343 58.200 0.028 0.000 0.947 335 S CB 1.782 64.942 63.200 -0.066 0.000 1.053 335 S HN 0.840 nan 8.310 nan 0.000 0.482 336 D N 0.374 120.996 120.400 0.370 0.000 2.451 336 D HA 0.138 4.778 4.640 -0.000 0.000 0.259 336 D C -0.265 176.130 176.300 0.158 0.000 1.201 336 D CA -0.764 53.477 54.000 0.403 0.000 1.028 336 D CB 0.382 41.333 40.800 0.251 0.000 1.095 336 D HN 0.581 nan 8.370 nan 0.000 0.539 337 W N -0.609 120.813 121.300 0.204 0.000 3.468 337 W HA 0.240 4.900 4.660 0.000 0.000 0.352 337 W C 0.241 176.801 176.519 0.068 0.000 1.212 337 W CA -0.263 57.111 57.345 0.048 0.000 1.770 337 W CB -0.187 29.238 29.460 -0.058 0.000 1.005 337 W HN 0.392 nan 8.180 nan 0.000 0.766 338 E N -0.679 119.647 120.200 0.209 0.000 3.254 338 E HA 0.241 4.591 4.350 -0.000 0.000 0.184 338 E C 1.289 177.940 176.600 0.086 0.000 0.967 338 E CA 0.163 56.643 56.400 0.134 0.000 1.311 338 E CB 0.711 30.471 29.700 0.099 0.000 1.071 338 E HN 0.129 nan 8.360 nan 0.000 0.456 339 G N 1.124 109.966 108.800 0.069 0.000 2.166 339 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 339 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 339 G C 0.279 175.218 174.900 0.065 0.000 0.986 339 G CA 0.731 45.861 45.100 0.051 0.000 0.683 339 G HN 0.295 nan 8.290 nan 0.000 0.527 340 S N -0.521 115.248 115.700 0.116 0.000 2.593 340 S HA 0.848 5.318 4.470 -0.000 0.000 0.297 340 S C -0.067 174.639 174.600 0.177 0.000 1.112 340 S CA -0.135 58.166 58.200 0.169 0.000 1.043 340 S CB 2.127 65.490 63.200 0.272 0.000 1.054 340 S HN 0.652 nan 8.310 nan 0.000 0.516 341 S N 1.040 116.732 115.700 -0.014 0.000 2.546 341 S HA 0.642 5.112 4.470 -0.000 0.000 0.272 341 S C -0.578 173.609 174.600 -0.689 0.000 1.140 341 S CA -0.842 57.191 58.200 -0.278 0.000 0.920 341 S CB 1.502 64.596 63.200 -0.176 0.000 1.083 341 S HN 0.695 nan 8.310 nan 0.000 0.476 342 V N 0.452 119.741 119.914 -1.042 0.000 3.113 342 V HA 0.822 4.942 4.120 -0.000 0.000 0.316 342 V C -1.460 173.995 176.094 -1.065 0.000 1.125 342 V CA -0.896 60.658 62.300 -1.243 0.000 1.026 342 V CB 0.859 31.840 31.823 -1.402 0.000 1.080 342 V HN 0.910 nan 8.190 nan 0.000 0.444 343 Y N -0.250 119.812 120.300 -0.397 0.000 2.693 343 Y HA 0.937 5.487 4.550 -0.000 0.000 0.331 343 Y C 0.143 175.854 175.900 -0.315 0.000 1.092 343 Y CA -0.809 57.085 58.100 -0.343 0.000 1.131 343 Y CB 2.251 40.529 38.460 -0.303 0.000 1.318 343 Y HN 1.095 nan 8.280 nan 0.000 0.510 344 A N 1.585 124.373 122.820 -0.054 0.000 2.045 344 A HA 0.352 4.672 4.320 -0.000 0.000 0.298 344 A C -1.617 176.041 177.584 0.123 0.000 1.052 344 A CA -0.866 51.191 52.037 0.034 0.000 0.961 344 A CB 0.059 19.187 19.000 0.213 0.000 1.350 344 A HN 0.649 nan 8.150 nan 0.000 0.352 345 Q N 1.225 120.953 119.800 -0.120 0.000 2.377 345 Q HA 0.825 5.165 4.340 -0.000 0.000 0.271 345 Q C -1.553 174.396 176.000 -0.084 0.000 1.077 345 Q CA -0.860 54.971 55.803 0.046 0.000 0.820 345 Q CB 1.975 30.653 28.738 -0.101 0.000 1.347 345 Q HN 0.593 nan 8.270 nan 0.000 0.444 346 Y N -0.002 120.425 120.300 0.211 0.000 2.364 346 Y HA 0.485 5.035 4.550 0.000 0.000 0.340 346 Y C 0.847 176.868 175.900 0.201 0.000 0.975 346 Y CA -0.748 57.490 58.100 0.229 0.000 1.089 346 Y CB 2.083 40.736 38.460 0.321 0.000 1.192 346 Y HN 0.937 nan 8.280 nan 0.000 0.454 347 A N 1.941 124.903 122.820 0.236 0.000 2.070 347 A HA -0.058 4.262 4.320 -0.000 0.000 0.220 347 A C 0.951 178.663 177.584 0.213 0.000 1.159 347 A CA 1.473 53.618 52.037 0.180 0.000 0.656 347 A CB -0.119 18.947 19.000 0.110 0.000 0.800 347 A HN 0.422 nan 8.150 nan 0.000 0.453 348 S N -1.690 114.178 115.700 0.280 0.000 2.614 348 S HA 0.617 5.086 4.470 -0.000 0.000 0.288 348 S C -1.463 173.348 174.600 0.352 0.000 1.137 348 S CA -0.544 57.811 58.200 0.259 0.000 0.992 348 S CB 0.788 64.093 63.200 0.175 0.000 1.026 348 S HN 0.409 nan 8.310 nan 0.000 0.486 349 F N 5.641 125.680 119.950 0.149 0.000 2.547 349 F HA 0.779 5.306 4.527 -0.000 0.000 0.316 349 F C -0.484 175.373 175.800 0.094 0.000 1.121 349 F CA -0.520 57.551 58.000 0.119 0.000 0.911 349 F CB 1.329 40.408 39.000 0.131 0.000 1.179 349 F HN 0.736 nan 8.300 nan 0.000 0.443 350 R N 7.420 127.616 120.500 -0.507 0.000 2.808 350 R HA 0.438 4.778 4.340 -0.000 0.000 0.254 350 R C -3.745 172.378 176.300 -0.296 0.000 1.145 350 R CA -1.253 54.669 56.100 -0.296 0.000 1.066 350 R CB 2.700 32.979 30.300 -0.035 0.000 1.268 350 R HN 0.399 nan 8.270 nan 0.000 0.447 351 P HA 0.332 nan 4.420 nan 0.000 0.305 351 P C -1.040 176.432 177.300 0.285 0.000 1.390 351 P CA -0.606 62.492 63.100 -0.004 0.000 1.054 351 P CB 2.275 34.019 31.700 0.074 0.000 1.335 352 E N 1.535 121.925 120.200 0.318 0.000 2.421 352 E HA 0.092 4.442 4.350 -0.000 0.000 0.253 352 E C 0.363 177.224 176.600 0.435 0.000 1.277 352 E CA 0.143 56.766 56.400 0.372 0.000 0.968 352 E CB 0.393 30.254 29.700 0.268 0.000 1.040 352 E HN 0.552 nan 8.360 nan 0.000 0.512 353 N N -0.519 118.305 118.700 0.207 0.000 2.326 353 N HA -0.102 4.638 4.740 -0.000 0.000 0.239 353 N C 0.826 176.005 175.510 -0.552 0.000 1.301 353 N CA 0.149 52.975 53.050 -0.374 0.000 0.909 353 N CB 0.352 38.724 38.487 -0.191 0.000 1.156 353 N HN 0.563 nan 8.380 nan 0.000 0.462 354 E N -0.165 119.477 120.200 -0.930 0.000 2.097 354 E HA -0.302 4.048 4.350 -0.000 0.000 0.196 354 E C 1.732 178.132 176.600 -0.333 0.000 1.000 354 E CA 1.560 57.353 56.400 -1.012 0.000 0.804 354 E CB -0.475 28.914 29.700 -0.518 0.000 0.740 354 E HN 0.702 nan 8.360 nan 0.000 0.454 355 A N 0.479 123.179 122.820 -0.199 0.000 2.032 355 A HA -0.188 4.132 4.320 -0.000 0.000 0.221 355 A C 1.843 179.387 177.584 -0.067 0.000 1.165 355 A CA 1.435 53.416 52.037 -0.093 0.000 0.645 355 A CB -0.211 18.756 19.000 -0.054 0.000 0.807 355 A HN 0.282 nan 8.150 nan 0.000 0.453 356 Q N -1.340 118.418 119.800 -0.070 0.000 2.201 356 Q HA 0.260 4.600 4.340 -0.000 0.000 0.217 356 Q C 0.908 176.936 176.000 0.048 0.000 0.860 356 Q CA 0.479 56.286 55.803 0.006 0.000 0.984 356 Q CB -0.114 28.658 28.738 0.057 0.000 1.095 356 Q HN 0.878 nan 8.270 nan 0.000 0.477 357 G N 1.210 110.036 108.800 0.043 0.000 2.225 357 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.267 357 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.267 357 G C -0.151 175.020 174.900 0.450 0.000 1.024 357 G CA 0.345 45.618 45.100 0.288 0.000 0.784 357 G HN 0.445 nan 8.290 nan 0.000 0.507 358 Y N -2.281 118.212 120.300 0.323 0.000 3.225 358 Y HA -0.263 4.287 4.550 -0.000 0.000 0.211 358 Y C 1.416 177.548 175.900 0.387 0.000 1.223 358 Y CA 1.124 59.419 58.100 0.325 0.000 1.284 358 Y CB -1.628 36.998 38.460 0.277 0.000 1.367 358 Y HN 0.830 nan 8.280 nan 0.000 0.566 359 R N 1.079 121.747 120.500 0.280 0.000 2.494 359 R HA 0.164 4.504 4.340 -0.000 0.000 0.291 359 R C 0.308 176.413 176.300 -0.326 0.000 0.953 359 R CA -0.365 55.736 56.100 0.002 0.000 1.098 359 R CB 0.223 30.419 30.300 -0.173 0.000 0.911 359 R HN 0.331 nan 8.270 nan 0.000 0.407 360 L N 5.961 126.800 121.223 -0.639 0.000 2.417 360 L HA 0.245 4.585 4.340 -0.000 0.000 0.268 360 L C -1.310 174.998 176.870 -0.937 0.000 1.158 360 L CA 0.298 54.532 54.840 -1.009 0.000 0.819 360 L CB 0.512 41.647 42.059 -1.542 0.000 1.112 360 L HN 0.672 nan 8.230 nan 0.000 0.458 361 W N 5.993 127.034 121.300 -0.432 0.000 2.534 361 W HA 0.516 5.176 4.660 -0.000 0.000 0.292 361 W C -0.813 175.581 176.519 -0.210 0.000 1.027 361 W CA -0.963 56.235 57.345 -0.245 0.000 1.304 361 W CB 1.585 30.947 29.460 -0.164 0.000 1.187 361 W HN 0.589 nan 8.180 nan 0.000 0.356 362 V N -0.364 119.617 119.914 0.112 0.000 3.096 362 V HA 0.875 4.995 4.120 -0.000 0.000 0.319 362 V C -0.625 175.633 176.094 0.274 0.000 1.082 362 V CA -0.751 61.643 62.300 0.157 0.000 1.022 362 V CB 2.032 33.819 31.823 -0.060 0.000 1.103 362 V HN 0.293 nan 8.190 nan 0.000 0.455 363 E N 0.209 120.641 120.200 0.387 0.000 2.363 363 E HA 0.360 4.710 4.350 -0.000 0.000 0.281 363 E C -1.740 175.068 176.600 0.347 0.000 0.953 363 E CA -0.166 56.437 56.400 0.339 0.000 0.778 363 E CB 1.462 31.282 29.700 0.199 0.000 1.220 363 E HN 0.930 nan 8.360 nan 0.000 0.431 364 D N 2.538 123.095 120.400 0.261 0.000 4.161 364 D HA -0.255 4.385 4.640 -0.000 0.000 0.246 364 D C -1.004 175.304 176.300 0.013 0.000 1.064 364 D CA 0.570 54.654 54.000 0.140 0.000 1.187 364 D CB -1.199 39.658 40.800 0.096 0.000 0.871 364 D HN 0.425 nan 8.370 nan 0.000 0.413 365 Y N 1.370 121.555 120.300 -0.192 0.000 2.281 365 Y HA 0.456 5.006 4.550 0.000 0.000 0.337 365 Y C 0.601 176.345 175.900 -0.259 0.000 1.304 365 Y CA 0.524 58.317 58.100 -0.510 0.000 1.465 365 Y CB 0.928 39.165 38.460 -0.372 0.000 1.350 365 Y HN 0.423 nan 8.280 nan 0.000 0.575 366 S N 1.275 116.037 115.700 -1.563 0.000 2.678 366 S HA 0.643 5.113 4.470 -0.000 0.000 0.290 366 S C -0.655 173.252 174.600 -1.155 0.000 1.047 366 S CA -0.455 57.117 58.200 -1.046 0.000 0.851 366 S CB 0.714 63.644 63.200 -0.451 0.000 1.058 366 S HN 2.031 nan 8.310 nan 0.000 0.451 367 G N 1.884 110.299 108.800 -0.641 0.000 2.331 367 G HA2 0.250 4.210 3.960 -0.000 0.000 0.402 367 G HA3 0.250 4.210 3.960 -0.000 0.000 0.402 367 G C -0.575 174.263 174.900 -0.102 0.000 1.275 367 G CA 0.130 45.046 45.100 -0.306 0.000 1.003 367 G HN 1.735 nan 8.290 nan 0.000 0.500 368 N N -0.812 117.845 118.700 -0.070 0.000 2.171 368 N HA 0.479 5.219 4.740 -0.000 0.000 0.212 368 N C 1.573 177.011 175.510 -0.120 0.000 1.184 368 N CA 1.399 54.413 53.050 -0.060 0.000 0.888 368 N CB 0.700 39.104 38.487 -0.138 0.000 1.038 368 N HN 1.068 nan 8.380 nan 0.000 0.517 369 A N 0.348 123.089 122.820 -0.132 0.000 1.975 369 A HA 0.589 4.909 4.320 -0.000 0.000 0.215 369 A C 1.090 178.851 177.584 0.295 0.000 1.170 369 A CA 0.730 52.625 52.037 -0.237 0.000 0.656 369 A CB -0.530 18.107 19.000 -0.605 0.000 0.821 369 A HN 0.678 nan 8.150 nan 0.000 0.449 370 G N -0.387 108.678 108.800 0.442 0.000 3.239 370 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.666 370 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.666 370 G C -0.548 174.330 174.900 -0.035 0.000 1.313 370 G CA -0.192 45.058 45.100 0.250 0.000 1.001 370 G HN 0.332 nan 8.290 nan 0.000 0.573 371 N N 1.291 119.429 118.700 -0.936 0.000 2.991 371 N HA 0.194 4.934 4.740 -0.000 0.000 0.324 371 N C 1.754 177.134 175.510 -0.216 0.000 1.208 371 N CA 0.853 53.347 53.050 -0.926 0.000 1.190 371 N CB 0.088 37.973 38.487 -1.002 0.000 1.443 371 N HN 0.941 nan 8.380 nan 0.000 0.542 372 A N 2.468 125.217 122.820 -0.119 0.000 1.969 372 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 372 A C 2.274 179.794 177.584 -0.106 0.000 1.169 372 A CA 0.640 52.505 52.037 -0.287 0.000 0.635 372 A CB -0.127 18.323 19.000 -0.917 0.000 0.810 372 A HN 0.576 nan 8.150 nan 0.000 0.445 373 L N -1.033 120.193 121.223 0.004 0.000 2.005 373 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 373 L C 2.021 178.908 176.870 0.028 0.000 1.072 373 L CA 1.607 56.458 54.840 0.017 0.000 0.744 373 L CB -0.532 41.342 42.059 -0.310 0.000 0.895 373 L HN 0.588 nan 8.230 nan 0.000 0.433 374 L N -4.496 116.789 121.223 0.102 0.000 2.808 374 L HA 0.291 4.631 4.340 -0.000 0.000 0.246 374 L C 1.380 178.278 176.870 0.047 0.000 1.153 374 L CA 0.711 55.606 54.840 0.092 0.000 0.956 374 L CB -0.026 42.142 42.059 0.183 0.000 1.270 374 L HN 0.064 nan 8.230 nan 0.000 0.528 375 E N 0.331 120.530 120.200 -0.002 0.000 2.541 375 E HA 0.402 4.752 4.350 -0.000 0.000 0.219 375 E C 0.800 177.356 176.600 -0.073 0.000 0.922 375 E CA 0.319 56.695 56.400 -0.039 0.000 1.095 375 E CB 0.668 30.323 29.700 -0.074 0.000 1.112 375 E HN 0.475 nan 8.360 nan 0.000 0.516 376 G N 1.149 109.889 108.800 -0.101 0.000 2.877 376 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.279 376 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.279 376 G C -0.037 174.785 174.900 -0.131 0.000 1.431 376 G CA -0.433 44.584 45.100 -0.138 0.000 0.883 376 G HN 0.407 nan 8.290 nan 0.000 0.547 377 A N 0.337 123.074 122.820 -0.137 0.000 2.473 377 A HA 0.585 4.905 4.320 -0.000 0.000 0.282 377 A C 1.891 179.428 177.584 -0.079 0.000 1.163 377 A CA 1.380 53.349 52.037 -0.113 0.000 0.827 377 A CB -0.229 18.698 19.000 -0.123 0.000 1.098 377 A HN 2.378 nan 8.150 nan 0.000 0.515 378 T N 0.533 115.054 114.554 -0.056 0.000 2.897 378 T HA -0.273 4.077 4.350 -0.000 0.000 0.271 378 T C 1.307 175.991 174.700 -0.027 0.000 1.084 378 T CA 1.656 63.734 62.100 -0.036 0.000 1.123 378 T CB -0.533 68.324 68.868 -0.018 0.000 0.865 378 T HN 0.825 nan 8.240 nan 0.000 0.496 379 Q N 0.584 120.368 119.800 -0.026 0.000 2.515 379 Q HA 0.299 4.639 4.340 -0.000 0.000 0.212 379 Q C 0.422 176.402 176.000 -0.034 0.000 0.970 379 Q CA 0.217 56.007 55.803 -0.022 0.000 0.941 379 Q CB -0.403 28.325 28.738 -0.017 0.000 0.998 379 Q HN 0.490 nan 8.270 nan 0.000 0.518 380 L N 1.002 122.197 121.223 -0.046 0.000 2.334 380 L HA 0.540 4.880 4.340 -0.000 0.000 0.273 380 L C -0.351 176.493 176.870 -0.042 0.000 1.013 380 L CA -1.113 53.696 54.840 -0.052 0.000 0.816 380 L CB 1.796 43.809 42.059 -0.077 0.000 1.278 380 L HN 0.160 nan 8.230 nan 0.000 0.431 381 M N 0.861 120.439 119.600 -0.037 0.000 2.598 381 M HA 0.546 5.026 4.480 -0.000 0.000 0.317 381 M C 0.646 176.928 176.300 -0.030 0.000 1.179 381 M CA -0.444 54.838 55.300 -0.029 0.000 0.936 381 M CB 1.154 33.741 32.600 -0.021 0.000 1.713 381 M HN 0.782 nan 8.290 nan 0.000 0.460 382 G N 2.187 110.972 108.800 -0.024 0.000 2.574 382 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.282 382 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.282 382 G C 0.455 175.339 174.900 -0.028 0.000 1.257 382 G CA 0.429 45.516 45.100 -0.021 0.000 0.956 382 G HN 0.695 nan 8.290 nan 0.000 0.560 383 D N 0.658 121.043 120.400 -0.025 0.000 2.221 383 D HA -0.089 4.551 4.640 -0.000 0.000 0.204 383 D C 2.313 178.585 176.300 -0.047 0.000 0.982 383 D CA 1.444 55.426 54.000 -0.029 0.000 0.857 383 D CB -0.279 40.509 40.800 -0.020 0.000 0.934 383 D HN 0.351 nan 8.370 nan 0.000 0.475 384 N N 0.516 119.185 118.700 -0.052 0.000 2.120 384 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 384 N C 1.729 177.186 175.510 -0.088 0.000 1.024 384 N CA 0.648 53.653 53.050 -0.074 0.000 0.852 384 N CB -0.092 38.355 38.487 -0.068 0.000 1.003 384 N HN 0.148 nan 8.380 nan 0.000 0.424 385 R N 0.260 120.716 120.500 -0.072 0.000 2.075 385 R HA -0.118 4.222 4.340 -0.000 0.000 0.230 385 R C 1.973 178.221 176.300 -0.086 0.000 1.140 385 R CA 2.077 58.129 56.100 -0.079 0.000 0.928 385 R CB -0.809 29.456 30.300 -0.059 0.000 0.834 385 R HN 0.455 nan 8.270 nan 0.000 0.429 386 T N -0.031 114.484 114.554 -0.064 0.000 2.802 386 T HA -0.229 4.121 4.350 -0.000 0.000 0.269 386 T C 1.760 176.414 174.700 -0.077 0.000 1.062 386 T CA 1.794 63.858 62.100 -0.059 0.000 1.133 386 T CB -0.485 68.363 68.868 -0.034 0.000 0.852 386 T HN 0.519 nan 8.240 nan 0.000 0.485 387 M N 1.701 121.248 119.600 -0.088 0.000 2.639 387 M HA 0.289 4.769 4.480 -0.000 0.000 0.220 387 M C 1.057 177.269 176.300 -0.146 0.000 1.155 387 M CA 0.711 55.951 55.300 -0.100 0.000 1.003 387 M CB -0.470 32.072 32.600 -0.097 0.000 1.725 387 M HN 0.282 nan 8.290 nan 0.000 0.489 388 T N -2.378 112.068 114.554 -0.181 0.000 3.231 388 T HA 0.440 4.790 4.350 -0.000 0.000 0.292 388 T C 0.099 174.564 174.700 -0.392 0.000 1.001 388 T CA -0.492 61.451 62.100 -0.262 0.000 0.920 388 T CB -0.192 68.540 68.868 -0.227 0.000 1.140 388 T HN 0.397 nan 8.240 nan 0.000 0.525 389 I N 2.585 122.982 120.570 -0.288 0.000 2.371 389 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 389 I C 1.350 177.277 176.117 -0.316 0.000 1.028 389 I CA -0.840 60.310 61.300 -0.251 0.000 1.345 389 I CB 0.905 38.840 38.000 -0.109 0.000 1.407 389 I HN 0.253 nan 8.210 nan 0.000 0.501 390 H N 3.454 122.511 119.070 -0.023 0.000 2.497 390 H HA 0.036 4.592 4.556 -0.000 0.000 0.282 390 H C 0.742 175.975 175.328 -0.160 0.000 1.003 390 H CA 0.136 56.154 56.048 -0.051 0.000 1.307 390 H CB -0.034 29.715 29.762 -0.022 0.000 1.437 390 H HN 0.551 nan 8.280 nan 0.000 0.544 391 N N 0.553 119.218 118.700 -0.058 0.000 2.293 391 N HA -0.049 4.691 4.740 -0.000 0.000 0.253 391 N C 1.283 176.647 175.510 -0.244 0.000 1.248 391 N CA 1.575 54.551 53.050 -0.124 0.000 0.845 391 N CB 0.244 38.750 38.487 0.032 0.000 1.073 391 N HN 0.508 nan 8.380 nan 0.000 0.464 392 G N 1.963 110.360 108.800 -0.671 0.000 2.189 392 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.267 392 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.267 392 G C 0.200 174.720 174.900 -0.633 0.000 0.975 392 G CA 0.655 45.033 45.100 -1.204 0.000 0.644 392 G HN 0.518 nan 8.290 nan 0.000 0.537 393 M N -0.011 119.375 119.600 -0.357 0.000 2.197 393 M HA 0.457 4.937 4.480 -0.000 0.000 0.305 393 M C 0.831 177.142 176.300 0.017 0.000 1.162 393 M CA -0.177 55.060 55.300 -0.105 0.000 1.099 393 M CB 0.412 33.031 32.600 0.032 0.000 1.430 393 M HN 0.292 nan 8.290 nan 0.000 0.481 394 Q N -0.308 119.574 119.800 0.137 0.000 2.226 394 Q HA 0.436 4.776 4.340 -0.000 0.000 0.256 394 Q C -1.246 174.930 176.000 0.295 0.000 0.962 394 Q CA -0.628 55.335 55.803 0.266 0.000 0.887 394 Q CB 1.844 30.688 28.738 0.178 0.000 1.282 394 Q HN 0.456 nan 8.270 nan 0.000 0.449 395 F N 0.914 120.984 119.950 0.199 0.000 2.471 395 F HA 0.129 4.656 4.527 -0.000 0.000 0.353 395 F C -0.277 175.652 175.800 0.215 0.000 1.113 395 F CA 0.650 58.569 58.000 -0.135 0.000 1.262 395 F CB 0.745 39.604 39.000 -0.234 0.000 1.146 395 F HN 0.309 nan 8.300 nan 0.000 0.578 396 S N 2.340 117.978 115.700 -0.103 0.000 2.536 396 S HA 0.686 5.156 4.470 -0.000 0.000 0.287 396 S C -0.548 174.191 174.600 0.231 0.000 1.101 396 S CA -0.776 57.570 58.200 0.244 0.000 0.950 396 S CB 1.905 65.268 63.200 0.272 0.000 1.056 396 S HN 0.766 nan 8.310 nan 0.000 0.481 397 T N -1.020 113.813 114.554 0.464 0.000 2.865 397 T HA 0.571 4.921 4.350 -0.000 0.000 0.294 397 T C 0.706 175.685 174.700 0.466 0.000 1.119 397 T CA -0.829 61.534 62.100 0.439 0.000 1.007 397 T CB 0.470 69.681 68.868 0.573 0.000 1.225 397 T HN 0.311 nan 8.240 nan 0.000 0.515 398 F N 2.272 122.341 119.950 0.198 0.000 2.060 398 F HA -0.274 4.253 4.527 -0.000 0.000 0.293 398 F C 1.524 177.422 175.800 0.162 0.000 1.096 398 F CA 2.864 60.915 58.000 0.086 0.000 1.241 398 F CB -0.347 38.724 39.000 0.118 0.000 0.959 398 F HN 0.790 nan 8.300 nan 0.000 0.499 399 D N -0.641 119.890 120.400 0.218 0.000 2.525 399 D HA 0.144 4.784 4.640 -0.000 0.000 0.229 399 D C -0.147 176.234 176.300 0.136 0.000 1.202 399 D CA -0.104 53.934 54.000 0.064 0.000 0.828 399 D CB -0.257 40.577 40.800 0.057 0.000 1.008 399 D HN 0.311 nan 8.370 nan 0.000 0.493 400 R N 0.795 121.434 120.500 0.232 0.000 3.039 400 R HA 0.123 4.463 4.340 -0.000 0.000 0.264 400 R C -1.786 174.539 176.300 0.042 0.000 1.708 400 R CA -0.398 55.729 56.100 0.046 0.000 1.134 400 R CB 0.462 30.729 30.300 -0.055 0.000 1.386 400 R HN -0.140 nan 8.270 nan 0.000 0.477 401 D N 1.665 121.920 120.400 -0.243 0.000 2.339 401 D HA 0.141 4.781 4.640 -0.000 0.000 0.256 401 D C -0.355 175.859 176.300 -0.144 0.000 1.214 401 D CA 0.293 54.085 54.000 -0.347 0.000 0.877 401 D CB 0.901 41.245 40.800 -0.761 0.000 1.111 401 D HN 0.474 nan 8.370 nan 0.000 0.478 402 N N 2.668 121.363 118.700 -0.008 0.000 2.184 402 N HA 0.036 4.776 4.740 -0.000 0.000 0.234 402 N C -0.698 174.856 175.510 0.073 0.000 1.282 402 N CA -0.307 52.754 53.050 0.018 0.000 0.877 402 N CB 0.529 39.052 38.487 0.060 0.000 1.184 402 N HN 0.527 nan 8.380 nan 0.000 0.510 403 D N -0.273 120.191 120.400 0.108 0.000 2.384 403 D HA 0.072 4.712 4.640 -0.000 0.000 0.244 403 D C 0.305 176.686 176.300 0.135 0.000 1.251 403 D CA -0.133 53.968 54.000 0.169 0.000 0.961 403 D CB 0.415 41.372 40.800 0.262 0.000 1.116 403 D HN -0.268 nan 8.370 nan 0.000 0.484 404 N N -0.724 118.070 118.700 0.157 0.000 2.758 404 N HA 0.143 4.883 4.740 -0.000 0.000 0.293 404 N C -1.519 174.123 175.510 0.220 0.000 1.273 404 N CA -0.464 52.666 53.050 0.133 0.000 1.022 404 N CB -0.285 38.255 38.487 0.088 0.000 1.334 404 N HN 0.414 nan 8.380 nan 0.000 0.519 405 W N 1.176 122.471 121.300 -0.008 0.000 2.466 405 W HA 0.345 5.005 4.660 -0.000 0.000 0.303 405 W C -0.556 175.947 176.519 -0.027 0.000 0.999 405 W CA -1.254 56.082 57.345 -0.016 0.000 1.437 405 W CB -0.615 28.836 29.460 -0.014 0.000 1.274 405 W HN 0.090 nan 8.180 nan 0.000 0.417 406 N N 4.740 123.478 118.700 0.063 0.000 2.727 406 N HA -0.223 4.517 4.740 -0.000 0.000 0.251 406 N C -2.020 173.408 175.510 -0.137 0.000 1.040 406 N CA 1.066 54.056 53.050 -0.101 0.000 0.712 406 N CB -1.077 37.239 38.487 -0.285 0.000 0.912 406 N HN 0.313 nan 8.380 nan 0.000 0.545 407 P HA -0.227 nan 4.420 nan 0.000 0.221 407 P C 1.356 178.592 177.300 -0.107 0.000 1.142 407 P CA 1.880 64.933 63.100 -0.079 0.000 0.804 407 P CB -0.015 31.662 31.700 -0.039 0.000 0.756 408 G N -2.151 106.581 108.800 -0.112 0.000 2.641 408 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.207 408 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.207 408 G C 0.303 175.119 174.900 -0.140 0.000 1.137 408 G CA -0.025 45.009 45.100 -0.109 0.000 0.824 408 G HN 0.181 nan 8.290 nan 0.000 0.547 409 D N 1.434 121.730 120.400 -0.173 0.000 2.363 409 D HA 0.175 4.815 4.640 -0.000 0.000 0.263 409 D C -1.625 174.519 176.300 -0.260 0.000 1.258 409 D CA -1.551 52.325 54.000 -0.206 0.000 0.907 409 D CB 1.776 42.432 40.800 -0.240 0.000 1.107 409 D HN 0.041 nan 8.370 nan 0.000 0.495 410 P HA 0.020 nan 4.420 nan 0.000 0.242 410 P C 0.884 178.054 177.300 -0.217 0.000 1.197 410 P CA 0.511 63.482 63.100 -0.215 0.000 0.765 410 P CB 0.442 32.050 31.700 -0.155 0.000 0.936 411 T N -0.975 113.430 114.554 -0.248 0.000 3.043 411 T HA 0.017 4.367 4.350 -0.000 0.000 0.263 411 T C 0.876 175.314 174.700 -0.438 0.000 1.094 411 T CA 0.811 62.765 62.100 -0.243 0.000 1.127 411 T CB -0.138 68.618 68.868 -0.187 0.000 0.905 411 T HN -0.020 nan 8.240 nan 0.000 0.490 412 K N 2.564 122.530 120.400 -0.723 0.000 2.333 412 K HA 0.195 4.515 4.320 -0.000 0.000 0.241 412 K C -0.810 175.232 176.600 -0.930 0.000 1.193 412 K CA -0.064 55.247 56.287 -1.627 0.000 1.142 412 K CB -0.532 30.773 32.500 -1.992 0.000 1.731 412 K HN 0.522 nan 8.250 nan 0.000 0.344 413 H N 0.659 119.425 119.070 -0.507 0.000 2.691 413 H HA 0.096 4.652 4.556 -0.000 0.000 0.281 413 H C 0.488 175.873 175.328 0.096 0.000 1.121 413 H CA -0.604 55.370 56.048 -0.122 0.000 1.254 413 H CB 0.557 30.224 29.762 -0.159 0.000 1.390 413 H HN 0.441 nan 8.280 nan 0.000 0.491 414 c N 2.316 121.177 118.600 0.436 0.000 2.409 414 c HA -0.137 4.433 4.570 -0.000 0.000 0.284 414 c C 2.723 176.533 174.090 -0.466 0.000 1.354 414 c CA 1.606 57.934 56.329 -0.002 0.000 1.787 414 c CB -0.814 41.611 42.510 -0.142 0.000 1.900 414 c HN 0.803 nan 8.230 nan 0.000 0.520 415 S N -0.414 115.197 115.700 -0.148 0.000 2.404 415 S HA -0.014 4.456 4.470 -0.000 0.000 0.223 415 S C 2.093 176.522 174.600 -0.285 0.000 1.040 415 S CA 0.516 58.614 58.200 -0.171 0.000 0.957 415 S CB -0.176 63.114 63.200 0.150 0.000 0.826 415 S HN 0.586 nan 8.310 nan 0.000 0.491 416 R N 1.303 121.407 120.500 -0.661 0.000 2.115 416 R HA -0.083 4.257 4.340 -0.000 0.000 0.239 416 R C 0.530 176.637 176.300 -0.323 0.000 1.133 416 R CA 1.446 57.264 56.100 -0.469 0.000 0.935 416 R CB -0.443 29.514 30.300 -0.573 0.000 0.853 416 R HN 0.657 nan 8.270 nan 0.000 0.433 417 E N 0.515 120.490 120.200 -0.375 0.000 2.283 417 E HA 0.146 4.496 4.350 -0.000 0.000 0.271 417 E C -0.499 176.086 176.600 -0.025 0.000 1.031 417 E CA -0.437 55.879 56.400 -0.140 0.000 0.868 417 E CB 0.902 30.550 29.700 -0.086 0.000 1.094 417 E HN 0.048 nan 8.360 nan 0.000 0.401 418 D N 0.020 120.487 120.400 0.111 0.000 2.802 418 D HA -0.181 4.459 4.640 -0.000 0.000 0.191 418 D C 0.383 176.765 176.300 0.137 0.000 0.962 418 D CA 1.069 55.124 54.000 0.091 0.000 1.004 418 D CB -1.402 39.351 40.800 -0.079 0.000 1.055 418 D HN 0.771 nan 8.370 nan 0.000 0.451 419 A N -0.829 122.080 122.820 0.148 0.000 2.642 419 A HA 0.141 4.461 4.320 -0.000 0.000 0.307 419 A C 1.015 178.707 177.584 0.180 0.000 1.512 419 A CA 2.201 54.331 52.037 0.156 0.000 0.861 419 A CB -1.460 17.610 19.000 0.118 0.000 0.991 419 A HN 1.288 nan 8.150 nan 0.000 0.449 420 G N -2.362 106.589 108.800 0.251 0.000 2.692 420 G HA2 0.699 4.659 3.960 -0.000 0.000 0.291 420 G HA3 0.699 4.659 3.960 -0.000 0.000 0.291 420 G C -0.158 174.826 174.900 0.139 0.000 1.423 420 G CA 0.167 45.411 45.100 0.240 0.000 0.843 420 G HN 1.426 nan 8.290 nan 0.000 0.486 421 G N -0.462 108.214 108.800 -0.207 0.000 2.339 421 G HA2 0.542 4.502 3.960 -0.000 0.000 0.287 421 G HA3 0.542 4.502 3.960 -0.000 0.000 0.287 421 G C -0.716 173.447 174.900 -1.228 0.000 1.163 421 G CA -0.411 44.200 45.100 -0.815 0.000 0.872 421 G HN 0.675 nan 8.290 nan 0.000 0.464 422 W N 3.276 123.384 121.300 -1.986 0.000 3.057 422 W HA 0.252 4.912 4.660 -0.000 0.000 0.328 422 W C -1.202 174.304 176.519 -1.688 0.000 1.232 422 W CA -1.324 54.812 57.345 -2.014 0.000 1.187 422 W CB 1.065 29.572 29.460 -1.589 0.000 1.417 422 W HN 0.460 nan 8.180 nan 0.000 0.569 423 W N 4.371 124.620 121.300 -1.751 0.000 1.317 423 W HA 0.068 4.728 4.660 -0.000 0.000 0.492 423 W C -0.482 175.798 176.519 -0.398 0.000 0.581 423 W CA -0.093 56.700 57.345 -0.919 0.000 2.503 423 W CB -1.228 27.739 29.460 -0.822 0.000 1.157 423 W HN 0.062 nan 8.180 nan 0.000 0.299 424 Y N 1.770 122.074 120.300 0.007 0.000 2.610 424 Y HA -0.102 4.448 4.550 -0.000 0.000 0.332 424 Y C 0.936 176.939 175.900 0.172 0.000 1.201 424 Y CA 0.555 58.803 58.100 0.247 0.000 1.465 424 Y CB 0.204 38.782 38.460 0.195 0.000 1.283 424 Y HN 0.141 nan 8.280 nan 0.000 0.563 425 N N 2.251 121.149 118.700 0.329 0.000 2.609 425 N HA 0.240 4.980 4.740 -0.000 0.000 0.268 425 N C -0.387 175.173 175.510 0.083 0.000 1.106 425 N CA -0.886 52.248 53.050 0.140 0.000 0.823 425 N CB 0.497 38.995 38.487 0.017 0.000 1.263 425 N HN 0.509 nan 8.380 nan 0.000 0.533 426 R N 2.882 123.450 120.500 0.113 0.000 3.627 426 R HA -0.268 4.072 4.340 -0.000 0.000 0.281 426 R C -0.208 176.008 176.300 -0.141 0.000 1.140 426 R CA 1.372 57.467 56.100 -0.008 0.000 0.761 426 R CB -2.370 27.896 30.300 -0.056 0.000 1.181 426 R HN 0.890 nan 8.270 nan 0.000 0.472 427 c N -4.662 113.957 118.600 0.032 0.000 0.636 427 c HA -0.178 4.392 4.570 -0.000 0.000 0.038 427 c C 0.128 174.470 174.090 0.420 0.000 0.305 427 c CA 0.606 57.007 56.329 0.120 0.000 0.547 427 c CB -1.272 41.135 42.510 -0.172 0.000 3.212 427 c HN 1.072 nan 8.230 nan 0.000 1.112 428 H N -0.128 119.024 119.070 0.137 0.000 2.917 428 H HA 0.612 5.168 4.556 -0.000 0.000 0.299 428 H C -0.188 175.171 175.328 0.052 0.000 1.418 428 H CA 0.149 56.340 56.048 0.238 0.000 1.138 428 H CB 1.081 31.191 29.762 0.580 0.000 1.830 428 H HN 1.278 nan 8.280 nan 0.000 0.514 429 A N 0.856 123.828 122.820 0.254 0.000 1.997 429 A HA 0.667 4.987 4.320 -0.000 0.000 0.198 429 A C 0.766 178.411 177.584 0.101 0.000 1.449 429 A CA 0.743 52.790 52.037 0.016 0.000 0.908 429 A CB -0.061 18.866 19.000 -0.121 0.000 0.984 429 A HN 0.963 nan 8.150 nan 0.000 0.487 430 A N 0.012 122.967 122.820 0.225 0.000 2.337 430 A HA 0.656 4.976 4.320 -0.000 0.000 0.329 430 A C -0.559 176.789 177.584 -0.392 0.000 1.146 430 A CA -0.451 51.422 52.037 -0.272 0.000 0.800 430 A CB 0.559 19.075 19.000 -0.807 0.000 1.220 430 A HN 0.213 nan 8.150 nan 0.000 0.472 431 N N 1.479 119.857 118.700 -0.536 0.000 2.664 431 N HA 0.340 5.080 4.740 -0.000 0.000 0.287 431 N C -3.111 172.005 175.510 -0.657 0.000 1.869 431 N CA -1.298 51.203 53.050 -0.914 0.000 0.832 431 N CB 1.048 38.921 38.487 -1.024 0.000 1.293 431 N HN 0.291 nan 8.380 nan 0.000 0.498 432 P HA 0.291 nan 4.420 nan 0.000 0.272 432 P C -0.108 176.952 177.300 -0.400 0.000 1.254 432 P CA 0.139 63.031 63.100 -0.347 0.000 0.795 432 P CB 0.486 32.083 31.700 -0.173 0.000 1.022 433 N N -3.640 114.903 118.700 -0.262 0.000 2.965 433 N HA -0.125 4.614 4.740 -0.000 0.000 0.232 433 N C 0.612 176.092 175.510 -0.049 0.000 0.913 433 N CA 1.685 54.688 53.050 -0.079 0.000 0.981 433 N CB -2.179 36.394 38.487 0.144 0.000 1.077 433 N HN 0.616 nan 8.380 nan 0.000 0.589 434 G N -0.433 108.273 108.800 -0.156 0.000 2.543 434 G HA2 0.553 4.512 3.960 -0.000 0.000 0.290 434 G HA3 0.553 4.512 3.960 -0.000 0.000 0.290 434 G C -0.002 174.844 174.900 -0.090 0.000 1.310 434 G CA -0.634 44.418 45.100 -0.081 0.000 1.025 434 G HN 0.207 nan 8.290 nan 0.000 0.502 435 R N -1.121 119.307 120.500 -0.120 0.000 2.585 435 R HA -0.003 4.337 4.340 -0.000 0.000 0.275 435 R C -0.865 175.261 176.300 -0.290 0.000 1.018 435 R CA 0.055 56.000 56.100 -0.259 0.000 1.072 435 R CB 0.294 30.281 30.300 -0.522 0.000 0.953 435 R HN 0.500 nan 8.270 nan 0.000 0.419 436 Y N 4.517 124.642 120.300 -0.292 0.000 2.632 436 Y HA 0.118 4.668 4.550 -0.000 0.000 0.336 436 Y C -0.878 174.940 175.900 -0.137 0.000 1.237 436 Y CA -0.430 57.581 58.100 -0.147 0.000 1.595 436 Y CB -0.180 38.264 38.460 -0.028 0.000 1.508 436 Y HN 0.441 nan 8.280 nan 0.000 0.480 437 Y N 3.497 123.622 120.300 -0.293 0.000 2.425 437 Y HA -0.047 4.503 4.550 -0.000 0.000 0.331 437 Y C 0.439 176.100 175.900 -0.398 0.000 1.157 437 Y CA -0.210 57.728 58.100 -0.269 0.000 1.372 437 Y CB 0.440 38.675 38.460 -0.375 0.000 1.253 437 Y HN 0.538 nan 8.280 nan 0.000 0.536 438 W N 3.530 124.683 121.300 -0.245 0.000 2.272 438 W HA 0.377 5.037 4.660 -0.000 0.000 0.318 438 W C 0.667 176.606 176.519 -0.967 0.000 1.255 438 W CA 0.295 57.310 57.345 -0.550 0.000 1.200 438 W CB 1.184 30.531 29.460 -0.190 0.000 1.170 438 W HN 0.816 nan 8.180 nan 0.000 0.549 439 G N 2.865 110.178 108.800 -2.480 0.000 2.176 439 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.253 439 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.253 439 G C 0.908 174.977 174.900 -1.385 0.000 0.979 439 G CA 0.721 44.886 45.100 -1.559 0.000 0.641 439 G HN 1.829 nan 8.290 nan 0.000 0.530 440 G N -0.287 107.438 108.800 -1.791 0.000 5.045 440 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.229 440 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.229 440 G C 0.744 175.182 174.900 -0.771 0.000 1.440 440 G CA 1.315 45.590 45.100 -1.375 0.000 0.936 440 G HN 2.238 nan 8.290 nan 0.000 0.690 441 I N 1.327 121.708 120.570 -0.314 0.000 2.575 441 I HA 0.730 4.900 4.170 -0.000 0.000 0.285 441 I C -0.073 176.023 176.117 -0.035 0.000 1.085 441 I CA -1.159 60.110 61.300 -0.051 0.000 1.403 441 I CB 0.696 38.706 38.000 0.018 0.000 1.409 441 I HN 1.068 nan 8.210 nan 0.000 0.557 442 Y N 1.924 122.105 120.300 -0.199 0.000 2.597 442 Y HA 0.842 5.392 4.550 -0.000 0.000 0.340 442 Y C -0.583 175.211 175.900 -0.177 0.000 1.097 442 Y CA -0.864 57.038 58.100 -0.331 0.000 1.037 442 Y CB 0.563 38.459 38.460 -0.940 0.000 1.305 442 Y HN 0.838 nan 8.280 nan 0.000 0.463 443 T N -1.717 112.696 114.554 -0.236 0.000 2.932 443 T HA 0.301 4.651 4.350 -0.000 0.000 0.289 443 T C 0.636 175.110 174.700 -0.376 0.000 1.039 443 T CA -0.733 61.091 62.100 -0.459 0.000 1.024 443 T CB 2.061 70.718 68.868 -0.353 0.000 1.090 443 T HN 1.010 nan 8.240 nan 0.000 0.496 444 K N 0.304 120.177 120.400 -0.879 0.000 2.160 444 K HA -0.212 4.108 4.320 -0.000 0.000 0.206 444 K C 1.480 178.028 176.600 -0.087 0.000 1.047 444 K CA 1.855 57.881 56.287 -0.436 0.000 0.930 444 K CB -0.136 32.027 32.500 -0.561 0.000 0.720 444 K HN 0.655 nan 8.250 nan 0.000 0.450 445 E N 0.513 120.623 120.200 -0.150 0.000 2.204 445 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 445 E C 1.837 178.447 176.600 0.015 0.000 0.989 445 E CA 1.230 57.595 56.400 -0.059 0.000 0.824 445 E CB 0.087 29.733 29.700 -0.089 0.000 0.756 445 E HN 0.479 nan 8.360 nan 0.000 0.477 446 Q N 0.019 119.849 119.800 0.051 0.000 2.250 446 Q HA 0.248 4.588 4.340 -0.000 0.000 0.200 446 Q C 0.620 176.769 176.000 0.247 0.000 0.941 446 Q CA 0.423 56.308 55.803 0.137 0.000 0.872 446 Q CB 0.114 28.937 28.738 0.141 0.000 0.965 446 Q HN 0.140 nan 8.270 nan 0.000 0.480 447 A N 2.115 125.130 122.820 0.324 0.000 2.565 447 A HA -0.126 4.194 4.320 -0.000 0.000 0.237 447 A C 0.644 178.368 177.584 0.233 0.000 1.053 447 A CA 0.119 52.406 52.037 0.415 0.000 0.755 447 A CB 0.155 19.470 19.000 0.525 0.000 0.980 447 A HN 0.160 nan 8.150 nan 0.000 0.506 448 D N 0.548 121.051 120.400 0.171 0.000 2.182 448 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 448 D C 0.437 176.575 176.300 -0.270 0.000 0.986 448 D CA 1.926 55.885 54.000 -0.069 0.000 0.847 448 D CB 0.002 40.739 40.800 -0.106 0.000 0.942 448 D HN 0.716 nan 8.370 nan 0.000 0.467 449 Y N -1.677 118.720 120.300 0.162 0.000 2.706 449 Y HA 0.329 4.879 4.550 -0.000 0.000 0.255 449 Y C 1.521 177.521 175.900 0.167 0.000 1.163 449 Y CA 0.035 58.222 58.100 0.145 0.000 1.174 449 Y CB 1.183 39.723 38.460 0.133 0.000 1.200 449 Y HN -0.011 nan 8.280 nan 0.000 0.544 450 G N 1.144 110.115 108.800 0.284 0.000 2.166 450 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 450 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 450 G C 0.391 175.523 174.900 0.387 0.000 0.986 450 G CA 0.812 46.083 45.100 0.285 0.000 0.683 450 G HN 0.451 nan 8.290 nan 0.000 0.527 451 T N -2.125 112.655 114.554 0.377 0.000 2.923 451 T HA 0.542 4.892 4.350 -0.000 0.000 0.281 451 T C 0.315 175.132 174.700 0.196 0.000 0.995 451 T CA 0.134 62.395 62.100 0.269 0.000 0.985 451 T CB 1.713 70.686 68.868 0.175 0.000 1.114 451 T HN 0.315 nan 8.240 nan 0.000 0.548 452 D N 0.856 121.168 120.400 -0.145 0.000 2.801 452 D HA 0.124 4.764 4.640 -0.000 0.000 0.232 452 D C -0.448 175.941 176.300 0.148 0.000 1.128 452 D CA -0.523 53.267 54.000 -0.350 0.000 1.003 452 D CB -0.895 39.415 40.800 -0.816 0.000 1.110 452 D HN 0.678 nan 8.370 nan 0.000 0.477 453 D N -0.428 120.131 120.400 0.265 0.000 2.339 453 D HA 0.513 5.153 4.640 -0.000 0.000 0.245 453 D C 0.880 177.274 176.300 0.157 0.000 1.115 453 D CA -0.357 53.766 54.000 0.205 0.000 0.917 453 D CB 1.306 42.235 40.800 0.215 0.000 1.192 453 D HN 0.399 nan 8.370 nan 0.000 0.428 454 G N -0.931 107.884 108.800 0.026 0.000 2.351 454 G HA2 0.167 4.127 3.960 -0.000 0.000 0.353 454 G HA3 0.167 4.127 3.960 -0.000 0.000 0.353 454 G C -1.065 173.809 174.900 -0.044 0.000 1.358 454 G CA -0.588 44.477 45.100 -0.058 0.000 0.995 454 G HN 0.694 nan 8.290 nan 0.000 0.611 455 V N 1.079 120.972 119.914 -0.036 0.000 2.157 455 V HA 0.322 4.442 4.120 -0.000 0.000 0.241 455 V C 0.900 177.064 176.094 0.117 0.000 1.349 455 V CA -0.255 62.042 62.300 -0.005 0.000 1.319 455 V CB -0.029 31.797 31.823 0.005 0.000 1.421 455 V HN 0.637 nan 8.190 nan 0.000 0.501 456 V N 2.814 122.793 119.914 0.108 0.000 2.644 456 V HA 0.404 4.524 4.120 -0.000 0.000 0.295 456 V C -0.041 176.237 176.094 0.308 0.000 1.053 456 V CA -0.479 61.959 62.300 0.230 0.000 0.987 456 V CB 2.003 33.970 31.823 0.240 0.000 1.006 456 V HN 0.906 nan 8.190 nan 0.000 0.472 457 W N 5.691 127.101 121.300 0.184 0.000 1.504 457 W HA 0.276 4.936 4.660 0.000 0.000 0.313 457 W C 0.466 177.106 176.519 0.201 0.000 0.936 457 W CA -0.689 56.765 57.345 0.182 0.000 1.471 457 W CB 1.054 30.636 29.460 0.203 0.000 1.627 457 W HN 0.650 nan 8.180 nan 0.000 0.408 458 M N 1.124 120.795 119.600 0.118 0.000 2.190 458 M HA -0.384 4.096 4.480 -0.000 0.000 0.252 458 M C 1.702 178.084 176.300 0.136 0.000 1.076 458 M CA 2.330 57.673 55.300 0.073 0.000 1.079 458 M CB -0.632 31.939 32.600 -0.049 0.000 1.303 458 M HN 0.198 nan 8.290 nan 0.000 0.412 459 N N -1.507 117.249 118.700 0.094 0.000 2.580 459 N HA -0.220 4.520 4.740 -0.000 0.000 0.193 459 N C 1.126 176.892 175.510 0.426 0.000 1.075 459 N CA 1.361 54.532 53.050 0.202 0.000 0.921 459 N CB -0.047 38.536 38.487 0.161 0.000 0.950 459 N HN 0.552 nan 8.380 nan 0.000 0.449 460 W N 0.304 121.769 121.300 0.275 0.000 3.638 460 W HA 0.238 4.898 4.660 -0.000 0.000 0.226 460 W C 0.937 177.500 176.519 0.073 0.000 1.065 460 W CA 0.460 57.912 57.345 0.177 0.000 1.751 460 W CB 0.368 29.943 29.460 0.192 0.000 0.873 460 W HN -0.338 nan 8.180 nan 0.000 0.786 461 K N 0.738 121.181 120.400 0.072 0.000 2.469 461 K HA 0.414 4.734 4.320 -0.000 0.000 0.204 461 K C 0.553 177.142 176.600 -0.019 0.000 1.047 461 K CA 0.644 56.802 56.287 -0.215 0.000 1.072 461 K CB 0.866 33.156 32.500 -0.350 0.000 0.863 461 K HN 0.219 nan 8.250 nan 0.000 0.530 462 G N 1.156 109.989 108.800 0.054 0.000 2.693 462 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.226 462 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.226 462 G C 0.606 175.509 174.900 0.005 0.000 1.354 462 G CA 0.001 45.118 45.100 0.027 0.000 0.873 462 G HN 0.067 nan 8.290 nan 0.000 0.562 463 S N -0.769 114.848 115.700 -0.139 0.000 2.446 463 S HA 0.068 4.538 4.470 -0.000 0.000 0.225 463 S C 0.964 175.179 174.600 -0.643 0.000 1.016 463 S CA 1.782 59.730 58.200 -0.420 0.000 0.943 463 S CB -0.130 62.636 63.200 -0.724 0.000 0.786 463 S HN 0.467 nan 8.310 nan 0.000 0.508 464 W N 0.879 122.084 121.300 -0.158 0.000 2.817 464 W HA 0.468 5.128 4.660 -0.000 0.000 0.433 464 W C -0.368 175.959 176.519 -0.321 0.000 0.838 464 W CA -0.742 56.246 57.345 -0.596 0.000 2.356 464 W CB -0.120 28.946 29.460 -0.657 0.000 1.216 464 W HN 0.110 nan 8.180 nan 0.000 0.793 465 Y N 0.916 121.291 120.300 0.125 0.000 2.354 465 Y HA 0.493 5.043 4.550 -0.000 0.000 0.330 465 Y C -0.286 175.811 175.900 0.329 0.000 1.011 465 Y CA -1.238 56.983 58.100 0.203 0.000 1.099 465 Y CB 1.523 40.019 38.460 0.059 0.000 1.179 465 Y HN -0.213 nan 8.280 nan 0.000 0.442 466 S N 7.529 123.192 115.700 -0.061 0.000 2.452 466 S HA 0.451 4.921 4.470 -0.000 0.000 0.284 466 S C -0.076 174.494 174.600 -0.049 0.000 1.171 466 S CA -0.891 57.293 58.200 -0.027 0.000 1.064 466 S CB 0.029 63.169 63.200 -0.101 0.000 0.967 466 S HN 0.659 nan 8.310 nan 0.000 0.484 467 M N 3.860 123.554 119.600 0.156 0.000 2.245 467 M HA 0.123 4.603 4.480 -0.000 0.000 0.312 467 M C 1.578 177.903 176.300 0.042 0.000 1.070 467 M CA 0.484 55.911 55.300 0.213 0.000 1.162 467 M CB -0.197 32.525 32.600 0.203 0.000 1.448 467 M HN 0.815 nan 8.290 nan 0.000 0.446 468 R N 0.259 120.561 120.500 -0.331 0.000 2.189 468 R HA 0.101 4.441 4.340 -0.000 0.000 0.203 468 R C -0.101 175.993 176.300 -0.344 0.000 1.012 468 R CA 0.794 56.291 56.100 -1.004 0.000 1.015 468 R CB 0.741 29.930 30.300 -1.852 0.000 0.938 468 R HN 0.705 nan 8.270 nan 0.000 0.472 469 Q N 0.448 120.141 119.800 -0.179 0.000 2.289 469 Q HA 0.364 4.704 4.340 -0.000 0.000 0.270 469 Q C -1.838 174.131 176.000 -0.053 0.000 1.038 469 Q CA -0.678 55.066 55.803 -0.097 0.000 0.812 469 Q CB 2.611 31.266 28.738 -0.139 0.000 1.300 469 Q HN 0.035 nan 8.270 nan 0.000 0.427 470 M N 2.169 121.739 119.600 -0.051 0.000 2.421 470 M HA 0.839 5.319 4.480 -0.000 0.000 0.287 470 M C -2.271 173.977 176.300 -0.085 0.000 1.183 470 M CA -0.156 55.117 55.300 -0.045 0.000 0.916 470 M CB 2.473 35.078 32.600 0.008 0.000 1.701 470 M HN 0.648 nan 8.290 nan 0.000 0.470 471 A N 4.615 127.376 122.820 -0.099 0.000 2.594 471 A HA 0.802 5.122 4.320 -0.000 0.000 0.296 471 A C -1.835 175.590 177.584 -0.264 0.000 1.061 471 A CA -0.714 51.221 52.037 -0.171 0.000 0.689 471 A CB 1.656 20.531 19.000 -0.208 0.000 1.280 471 A HN 0.837 nan 8.150 nan 0.000 0.406 472 M N 1.602 121.001 119.600 -0.334 0.000 2.294 472 M HA 0.442 4.922 4.480 -0.000 0.000 0.335 472 M C -0.725 175.317 176.300 -0.430 0.000 1.079 472 M CA -0.140 54.811 55.300 -0.581 0.000 0.982 472 M CB 1.949 34.267 32.600 -0.470 0.000 1.651 472 M HN 0.694 nan 8.290 nan 0.000 0.437 473 K N 2.701 122.831 120.400 -0.451 0.000 2.422 473 K HA 0.690 5.010 4.320 -0.000 0.000 0.251 473 K C -1.666 174.965 176.600 0.052 0.000 0.933 473 K CA -0.853 55.336 56.287 -0.164 0.000 0.798 473 K CB 2.538 34.917 32.500 -0.201 0.000 1.238 473 K HN 0.346 nan 8.250 nan 0.000 0.428 474 L N 1.953 123.330 121.223 0.257 0.000 2.342 474 L HA 0.596 4.936 4.340 -0.000 0.000 0.271 474 L C -0.583 176.533 176.870 0.410 0.000 1.008 474 L CA -0.365 54.654 54.840 0.299 0.000 0.818 474 L CB 1.652 43.792 42.059 0.135 0.000 1.296 474 L HN 0.622 nan 8.230 nan 0.000 0.427 475 R N 3.437 124.003 120.500 0.110 0.000 2.643 475 R HA 0.487 4.827 4.340 -0.000 0.000 0.269 475 R C -2.517 173.539 176.300 -0.406 0.000 1.037 475 R CA -1.078 54.767 56.100 -0.425 0.000 0.894 475 R CB 2.633 32.146 30.300 -1.311 0.000 1.238 475 R HN 0.351 nan 8.270 nan 0.000 0.459 476 P HA 0.135 nan 4.420 nan 0.000 0.195 476 P C -0.780 176.371 177.300 -0.249 0.000 1.086 476 P CA 0.737 63.626 63.100 -0.352 0.000 0.798 476 P CB 0.536 31.985 31.700 -0.418 0.000 0.679 477 K N 0.000 120.247 120.400 -0.256 0.000 2.780 477 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 477 K CA 0.000 56.177 56.287 -0.184 0.000 0.838 477 K CB 0.000 32.428 32.500 -0.120 0.000 1.064 477 K HN 0.000 nan 8.250 nan 0.000 0.543