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 2v74_1_D DATA FIRST_RESID 148 DATA SEQUENCE VQYFQFYGYL SQQQNMMQDY VRTGTYQRAI LQNHTDFKDK IVLDVGCGSG DATA SEQUENCE ILSFFAAQAG ARKIYAVEAS TMAQHAEVLV KSNNLTDRIV VIPGKVEEVS DATA SEQUENCE LPEQVDIIIS EPMGYMLFNE RMLESYLHAK KYLKPSGNMF PTIGDVHLAP DATA SEQUENCE FTDEQLYMEQ FTKANFWYQP SFHGVDLSAL RGAAVDEYFR QPVVDTFDIR DATA SEQUENCE ILMAKSVKYT VNFLEAKEGD LHRIEIPFKF HMLHSGLVHG LAFWFDVAFI DATA SEQUENCE GSIMTVWLST APTEPLTHWY QVRCLFQSPL FAKAGDTLSG TCLLIANKRQ DATA SEQUENCE SYDISIVAQV DQTGSKSSNL LDLKNPFFRY TGT 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 148 V HA 0.000 nan 4.120 nan 0.000 0.244 148 V C 0.000 176.128 176.094 0.057 0.000 1.182 148 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 148 V CB 0.000 31.845 31.823 0.037 0.000 1.184 149 Q N 1.218 121.088 119.800 0.118 0.000 3.122 149 Q HA 0.291 4.630 4.340 -0.001 0.000 0.360 149 Q C 0.712 176.844 176.000 0.221 0.000 1.300 149 Q CA -0.116 55.813 55.803 0.210 0.000 0.982 149 Q CB -0.351 28.500 28.738 0.188 0.000 1.534 149 Q HN 0.876 nan 8.270 nan 0.000 0.474 150 Y N -1.637 118.612 120.300 -0.085 0.000 2.529 150 Y HA 0.080 4.630 4.550 -0.001 0.000 0.290 150 Y C 0.340 176.280 175.900 0.067 0.000 1.177 150 Y CA -0.074 57.992 58.100 -0.056 0.000 1.305 150 Y CB 0.078 38.443 38.460 -0.158 0.000 1.047 150 Y HN 0.255 nan 8.280 nan 0.000 0.522 151 F N 1.360 121.559 119.950 0.416 0.000 2.407 151 F HA -0.146 4.381 4.527 -0.001 0.000 0.299 151 F C 2.420 178.305 175.800 0.141 0.000 1.097 151 F CA 0.905 59.056 58.000 0.251 0.000 1.422 151 F CB -0.130 39.014 39.000 0.240 0.000 1.067 151 F HN 0.189 nan 8.300 nan 0.000 0.539 152 Q N -0.169 119.802 119.800 0.285 0.000 2.061 152 Q HA -0.253 4.086 4.340 -0.001 0.000 0.204 152 Q C 2.157 178.264 176.000 0.178 0.000 0.984 152 Q CA 1.957 57.856 55.803 0.160 0.000 0.846 152 Q CB -0.495 28.349 28.738 0.177 0.000 0.902 152 Q HN 0.471 nan 8.270 nan 0.000 0.421 153 F N 0.157 120.135 119.950 0.046 0.000 2.087 153 F HA -0.294 4.232 4.527 -0.001 0.000 0.299 153 F C 1.582 177.299 175.800 -0.138 0.000 1.100 153 F CA 1.620 59.582 58.000 -0.063 0.000 1.226 153 F CB -0.286 38.511 39.000 -0.340 0.000 0.983 153 F HN 0.078 nan 8.300 nan 0.000 0.479 154 Y N 0.178 120.499 120.300 0.034 0.000 2.583 154 Y HA 0.125 4.675 4.550 -0.001 0.000 0.293 154 Y C 2.428 178.304 175.900 -0.040 0.000 1.157 154 Y CA 0.610 58.682 58.100 -0.047 0.000 1.315 154 Y CB -0.954 37.521 38.460 0.026 0.000 1.021 154 Y HN 0.139 nan 8.280 nan 0.000 0.536 155 G N -1.114 107.712 108.800 0.044 0.000 2.421 155 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.217 155 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.217 155 G C 0.037 174.861 174.900 -0.127 0.000 1.143 155 G CA -0.048 45.001 45.100 -0.085 0.000 0.784 155 G HN 0.271 nan 8.290 nan 0.000 0.541 156 Y N 0.434 120.686 120.300 -0.081 0.000 2.544 156 Y HA 0.211 4.760 4.550 -0.001 0.000 0.330 156 Y C 1.601 177.439 175.900 -0.104 0.000 1.136 156 Y CA -0.582 57.456 58.100 -0.103 0.000 1.417 156 Y CB 1.025 39.367 38.460 -0.197 0.000 1.229 156 Y HN -0.097 nan 8.280 nan 0.000 0.532 157 L N 1.680 122.949 121.223 0.078 0.000 2.127 157 L HA -0.282 4.057 4.340 -0.001 0.000 0.211 157 L C 2.366 179.211 176.870 -0.041 0.000 1.089 157 L CA 1.694 56.535 54.840 0.002 0.000 0.757 157 L CB -0.557 41.467 42.059 -0.059 0.000 0.899 157 L HN 0.795 nan 8.230 nan 0.000 0.434 158 S N -1.171 114.503 115.700 -0.043 0.000 2.383 158 S HA -0.226 4.244 4.470 -0.001 0.000 0.229 158 S C 1.931 176.427 174.600 -0.174 0.000 1.030 158 S CA 0.877 59.012 58.200 -0.109 0.000 1.002 158 S CB -0.316 62.803 63.200 -0.134 0.000 0.829 158 S HN 0.426 nan 8.310 nan 0.000 0.467 159 Q N 0.745 120.405 119.800 -0.234 0.000 2.123 159 Q HA 0.070 4.409 4.340 -0.001 0.000 0.199 159 Q C 2.412 178.282 176.000 -0.216 0.000 0.966 159 Q CA 1.016 56.597 55.803 -0.369 0.000 0.845 159 Q CB -0.473 27.823 28.738 -0.737 0.000 0.907 159 Q HN 0.611 nan 8.270 nan 0.000 0.439 160 Q N 0.676 120.406 119.800 -0.117 0.000 2.124 160 Q HA -0.174 4.166 4.340 -0.001 0.000 0.202 160 Q C 1.992 177.936 176.000 -0.094 0.000 0.977 160 Q CA 1.222 56.990 55.803 -0.057 0.000 0.850 160 Q CB -0.168 28.563 28.738 -0.012 0.000 0.901 160 Q HN 0.516 nan 8.270 nan 0.000 0.429 161 Q N 0.751 120.489 119.800 -0.102 0.000 2.084 161 Q HA -0.166 4.174 4.340 -0.001 0.000 0.202 161 Q C 1.867 177.791 176.000 -0.126 0.000 0.978 161 Q CA 1.341 57.084 55.803 -0.100 0.000 0.844 161 Q CB -0.096 28.586 28.738 -0.092 0.000 0.898 161 Q HN 0.425 nan 8.270 nan 0.000 0.426 162 N N -0.780 117.820 118.700 -0.166 0.000 2.069 162 N HA -0.200 4.539 4.740 -0.001 0.000 0.191 162 N C 1.877 177.205 175.510 -0.303 0.000 1.031 162 N CA 1.549 54.472 53.050 -0.211 0.000 0.852 162 N CB -0.034 38.310 38.487 -0.237 0.000 1.018 162 N HN 0.321 nan 8.380 nan 0.000 0.423 163 M N 0.146 119.536 119.600 -0.350 0.000 2.077 163 M HA -0.141 4.339 4.480 -0.001 0.000 0.261 163 M C 2.331 178.508 176.300 -0.205 0.000 1.070 163 M CA 1.422 56.469 55.300 -0.423 0.000 1.125 163 M CB -0.304 32.114 32.600 -0.303 0.000 1.339 163 M HN 0.168 nan 8.290 nan 0.000 0.409 164 M N 0.018 119.539 119.600 -0.133 0.000 2.103 164 M HA -0.315 4.164 4.480 -0.001 0.000 0.255 164 M C 2.136 178.415 176.300 -0.036 0.000 1.074 164 M CA 1.957 57.215 55.300 -0.070 0.000 1.090 164 M CB -0.604 31.957 32.600 -0.065 0.000 1.325 164 M HN 0.311 nan 8.290 nan 0.000 0.403 165 Q N -0.418 119.351 119.800 -0.051 0.000 2.291 165 Q HA -0.110 4.230 4.340 -0.001 0.000 0.205 165 Q C 0.419 176.435 176.000 0.026 0.000 0.970 165 Q CA 0.334 56.133 55.803 -0.007 0.000 0.876 165 Q CB -0.401 28.319 28.738 -0.030 0.000 0.935 165 Q HN 0.386 nan 8.270 nan 0.000 0.455 166 D N 0.201 120.593 120.400 -0.013 0.000 2.380 166 D HA -0.118 4.521 4.640 -0.001 0.000 0.270 166 D C 0.336 176.698 176.300 0.105 0.000 1.363 166 D CA 0.181 54.205 54.000 0.040 0.000 1.057 166 D CB -0.009 40.819 40.800 0.047 0.000 1.096 166 D HN 0.174 nan 8.370 nan 0.000 0.524 167 Y N 3.486 123.799 120.300 0.021 0.000 2.274 167 Y HA -0.232 4.318 4.550 -0.001 0.000 0.290 167 Y C 1.909 177.849 175.900 0.068 0.000 1.145 167 Y CA 1.309 59.432 58.100 0.039 0.000 1.203 167 Y CB 0.232 38.703 38.460 0.018 0.000 0.984 167 Y HN 0.309 nan 8.280 nan 0.000 0.533 168 V N 0.546 120.590 119.914 0.216 0.000 2.358 168 V HA -0.286 3.833 4.120 -0.001 0.000 0.246 168 V C 2.510 178.708 176.094 0.173 0.000 1.047 168 V CA 2.221 64.626 62.300 0.174 0.000 1.035 168 V CB -0.692 31.225 31.823 0.156 0.000 0.658 168 V HN 0.325 nan 8.190 nan 0.000 0.452 169 R N -0.040 120.589 120.500 0.214 0.000 2.070 169 R HA -0.150 4.189 4.340 -0.001 0.000 0.233 169 R C 2.325 178.799 176.300 0.291 0.000 1.137 169 R CA 2.182 58.484 56.100 0.336 0.000 0.945 169 R CB -0.414 30.059 30.300 0.289 0.000 0.845 169 R HN 0.528 nan 8.270 nan 0.000 0.430 170 T N -0.859 113.771 114.554 0.127 0.000 2.978 170 T HA 0.038 4.388 4.350 -0.001 0.000 0.262 170 T C 1.605 176.331 174.700 0.043 0.000 1.063 170 T CA 0.895 63.073 62.100 0.130 0.000 1.140 170 T CB -0.033 68.879 68.868 0.074 0.000 0.886 170 T HN 0.503 nan 8.240 nan 0.000 0.470 171 G N 1.460 110.129 108.800 -0.218 0.000 2.404 171 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.215 171 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.215 171 G C 1.701 176.473 174.900 -0.215 0.000 1.174 171 G CA 1.300 46.153 45.100 -0.411 0.000 0.780 171 G HN 0.409 nan 8.290 nan 0.000 0.537 172 T N 0.280 114.790 114.554 -0.072 0.000 2.720 172 T HA -0.161 4.188 4.350 -0.001 0.000 0.268 172 T C 2.073 176.649 174.700 -0.207 0.000 1.037 172 T CA 1.367 63.436 62.100 -0.052 0.000 1.144 172 T CB -0.361 68.568 68.868 0.101 0.000 0.864 172 T HN 0.297 nan 8.240 nan 0.000 0.444 173 Y N 1.430 121.613 120.300 -0.194 0.000 2.128 173 Y HA -0.184 4.365 4.550 -0.001 0.000 0.284 173 Y C 2.879 178.573 175.900 -0.342 0.000 1.154 173 Y CA 1.528 59.458 58.100 -0.283 0.000 1.149 173 Y CB -0.369 38.126 38.460 0.058 0.000 0.976 173 Y HN 0.224 nan 8.280 nan 0.000 0.505 174 Q N -0.037 119.560 119.800 -0.339 0.000 2.020 174 Q HA -0.266 4.073 4.340 -0.001 0.000 0.202 174 Q C 2.419 178.135 176.000 -0.473 0.000 0.982 174 Q CA 1.705 56.995 55.803 -0.854 0.000 0.838 174 Q CB -0.146 27.830 28.738 -1.270 0.000 0.899 174 Q HN 0.373 nan 8.270 nan 0.000 0.423 175 R N -0.279 120.018 120.500 -0.339 0.000 2.094 175 R HA -0.219 4.120 4.340 -0.001 0.000 0.239 175 R C 2.262 178.441 176.300 -0.201 0.000 1.137 175 R CA 1.719 57.689 56.100 -0.217 0.000 0.943 175 R CB -0.468 29.741 30.300 -0.151 0.000 0.850 175 R HN 0.366 nan 8.270 nan 0.000 0.433 176 A N 0.567 123.198 122.820 -0.314 0.000 1.892 176 A HA -0.206 4.114 4.320 -0.001 0.000 0.218 176 A C 2.162 179.708 177.584 -0.063 0.000 1.188 176 A CA 1.749 53.580 52.037 -0.343 0.000 0.631 176 A CB -0.608 17.792 19.000 -1.001 0.000 0.822 176 A HN 0.329 nan 8.150 nan 0.000 0.447 177 I N -0.285 120.222 120.570 -0.104 0.000 2.193 177 I HA -0.208 3.961 4.170 -0.001 0.000 0.240 177 I C 2.285 178.336 176.117 -0.109 0.000 1.084 177 I CA 1.084 62.332 61.300 -0.087 0.000 1.365 177 I CB -0.307 37.469 38.000 -0.372 0.000 1.064 177 I HN 0.281 nan 8.210 nan 0.000 0.410 178 L N -0.250 120.897 121.223 -0.126 0.000 2.156 178 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 178 L C 2.275 179.195 176.870 0.084 0.000 1.095 178 L CA 1.121 55.944 54.840 -0.027 0.000 0.770 178 L CB -0.806 41.209 42.059 -0.074 0.000 0.914 178 L HN 0.314 nan 8.230 nan 0.000 0.439 179 Q N 0.098 119.915 119.800 0.028 0.000 2.436 179 Q HA -0.038 4.302 4.340 -0.001 0.000 0.209 179 Q C 0.595 176.591 176.000 -0.005 0.000 0.965 179 Q CA 0.539 56.362 55.803 0.034 0.000 0.910 179 Q CB 0.128 28.872 28.738 0.010 0.000 0.980 179 Q HN 0.409 nan 8.270 nan 0.000 0.491 180 N N 0.008 118.745 118.700 0.062 0.000 2.541 180 N HA 0.008 4.748 4.740 -0.001 0.000 0.297 180 N C 0.422 175.998 175.510 0.110 0.000 1.503 180 N CA 0.002 53.097 53.050 0.076 0.000 0.919 180 N CB 0.359 39.034 38.487 0.314 0.000 1.305 180 N HN 0.441 nan 8.380 nan 0.000 0.501 181 H N -0.865 118.314 119.070 0.183 0.000 2.460 181 H HA -0.111 4.444 4.556 -0.001 0.000 0.297 181 H C 1.336 176.780 175.328 0.192 0.000 1.103 181 H CA 1.695 57.856 56.048 0.187 0.000 1.292 181 H CB -0.479 29.337 29.762 0.090 0.000 1.376 181 H HN 0.123 nan 8.280 nan 0.000 0.531 182 T N -0.953 113.655 114.554 0.089 0.000 2.951 182 T HA -0.124 4.226 4.350 -0.001 0.000 0.268 182 T C 1.465 176.169 174.700 0.008 0.000 1.073 182 T CA 1.031 63.184 62.100 0.087 0.000 1.134 182 T CB -0.168 68.707 68.868 0.011 0.000 0.884 182 T HN 0.319 nan 8.240 nan 0.000 0.479 183 D N 0.003 120.371 120.400 -0.055 0.000 2.371 183 D HA 0.075 4.714 4.640 -0.001 0.000 0.221 183 D C 0.681 176.613 176.300 -0.614 0.000 0.986 183 D CA 0.775 54.561 54.000 -0.357 0.000 0.899 183 D CB 0.035 40.502 40.800 -0.555 0.000 0.902 183 D HN 0.496 nan 8.370 nan 0.000 0.530 184 F N 0.412 120.341 119.950 -0.034 0.000 2.577 184 F HA 0.124 4.651 4.527 -0.001 0.000 0.282 184 F C 1.534 177.342 175.800 0.013 0.000 0.957 184 F CA -0.260 57.733 58.000 -0.012 0.000 1.168 184 F CB -0.211 38.797 39.000 0.013 0.000 0.958 184 F HN -0.365 nan 8.300 nan 0.000 0.702 185 K N 1.647 122.176 120.400 0.215 0.000 2.441 185 K HA -0.020 4.300 4.320 -0.001 0.000 0.273 185 K C 0.302 176.949 176.600 0.078 0.000 1.090 185 K CA 1.017 57.385 56.287 0.135 0.000 1.158 185 K CB -1.773 30.802 32.500 0.125 0.000 0.847 185 K HN 0.468 nan 8.250 nan 0.000 0.483 186 D N 0.396 120.835 120.400 0.064 0.000 2.811 186 D HA -0.148 4.491 4.640 -0.001 0.000 0.231 186 D C -0.165 176.149 176.300 0.023 0.000 1.157 186 D CA 1.420 55.441 54.000 0.036 0.000 0.716 186 D CB -0.555 40.260 40.800 0.025 0.000 1.077 186 D HN 0.732 nan 8.370 nan 0.000 0.428 187 K N -0.177 120.239 120.400 0.027 0.000 2.139 187 K HA 0.619 4.938 4.320 -0.001 0.000 0.243 187 K C 0.683 177.287 176.600 0.008 0.000 0.983 187 K CA -0.933 55.351 56.287 -0.005 0.000 0.890 187 K CB 1.225 33.684 32.500 -0.068 0.000 1.090 187 K HN -0.052 nan 8.250 nan 0.000 0.445 188 I N 0.894 121.467 120.570 0.005 0.000 2.385 188 I HA 0.194 4.363 4.170 -0.001 0.000 0.294 188 I C -0.262 175.879 176.117 0.040 0.000 0.988 188 I CA -0.580 60.736 61.300 0.027 0.000 1.265 188 I CB 1.445 39.495 38.000 0.083 0.000 1.388 188 I HN 0.092 nan 8.210 nan 0.000 0.480 189 V N 6.258 126.203 119.914 0.052 0.000 2.823 189 V HA 0.473 4.593 4.120 -0.001 0.000 0.312 189 V C -0.550 175.624 176.094 0.134 0.000 1.072 189 V CA -0.814 61.542 62.300 0.093 0.000 0.937 189 V CB 2.311 34.218 31.823 0.141 0.000 1.013 189 V HN 0.490 nan 8.190 nan 0.000 0.430 190 L N 3.047 124.360 121.223 0.149 0.000 2.343 190 L HA 0.569 4.908 4.340 -0.001 0.000 0.278 190 L C -1.214 175.756 176.870 0.166 0.000 0.996 190 L CA -0.237 54.695 54.840 0.153 0.000 0.831 190 L CB 1.580 43.717 42.059 0.129 0.000 1.232 190 L HN 0.762 nan 8.230 nan 0.000 0.413 191 D N 4.468 124.946 120.400 0.130 0.000 2.396 191 D HA 0.134 4.773 4.640 -0.001 0.000 0.225 191 D C -0.531 175.835 176.300 0.109 0.000 1.121 191 D CA -0.072 54.004 54.000 0.126 0.000 0.853 191 D CB 1.616 42.448 40.800 0.054 0.000 1.043 191 D HN 0.269 nan 8.370 nan 0.000 0.500 192 V N 3.321 123.331 119.914 0.160 0.000 2.368 192 V HA 0.625 4.744 4.120 -0.001 0.000 0.266 192 V C 0.770 176.925 176.094 0.101 0.000 1.045 192 V CA 0.520 62.908 62.300 0.147 0.000 0.899 192 V CB 0.275 32.232 31.823 0.223 0.000 1.006 192 V HN 0.777 nan 8.190 nan 0.000 0.470 193 G N 4.702 113.534 108.800 0.052 0.000 2.370 193 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.268 193 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.268 193 G C 0.724 175.611 174.900 -0.021 0.000 1.122 193 G CA 0.417 45.523 45.100 0.010 0.000 0.963 193 G HN 2.120 nan 8.290 nan 0.000 0.500 194 C N -0.945 118.339 119.300 -0.025 0.000 2.419 194 C HA 0.417 4.876 4.460 -0.001 0.000 0.281 194 C C 2.863 177.819 174.990 -0.056 0.000 1.336 194 C CA 1.035 60.023 59.018 -0.051 0.000 1.770 194 C CB -1.245 26.449 27.740 -0.076 0.000 1.929 194 C HN 2.531 nan 8.230 nan 0.000 0.509 195 G N 1.571 110.347 108.800 -0.041 0.000 2.629 195 G HA2 -0.439 3.520 3.960 -0.001 0.000 0.313 195 G HA3 -0.439 3.520 3.960 -0.001 0.000 0.313 195 G C 1.376 176.279 174.900 0.005 0.000 1.217 195 G CA 2.339 47.431 45.100 -0.014 0.000 0.994 195 G HN 1.530 nan 8.290 nan 0.000 0.549 196 S N 0.092 115.802 115.700 0.017 0.000 2.374 196 S HA 0.194 4.663 4.470 -0.001 0.000 0.227 196 S C 2.614 177.271 174.600 0.094 0.000 1.037 196 S CA 2.667 60.899 58.200 0.053 0.000 1.024 196 S CB -0.434 62.782 63.200 0.027 0.000 0.861 196 S HN 2.889 nan 8.310 nan 0.000 0.456 197 G N 0.402 109.209 108.800 0.012 0.000 2.336 197 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.194 197 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.194 197 G C 0.592 175.425 174.900 -0.111 0.000 0.999 197 G CA 0.200 45.228 45.100 -0.120 0.000 0.669 197 G HN 0.619 nan 8.290 nan 0.000 0.482 198 I N 0.858 121.436 120.570 0.014 0.000 2.182 198 I HA -0.230 3.939 4.170 -0.001 0.000 0.248 198 I C 2.354 178.071 176.117 -0.666 0.000 1.073 198 I CA 2.342 63.504 61.300 -0.230 0.000 1.335 198 I CB -0.097 37.703 38.000 -0.334 0.000 1.031 198 I HN 0.276 nan 8.210 nan 0.000 0.420 199 L N -0.258 120.728 121.223 -0.395 0.000 2.072 199 L HA -0.110 4.229 4.340 -0.001 0.000 0.205 199 L C 2.632 179.435 176.870 -0.112 0.000 1.079 199 L CA 1.788 56.505 54.840 -0.206 0.000 0.752 199 L CB -1.212 40.837 42.059 -0.016 0.000 0.906 199 L HN 0.199 nan 8.230 nan 0.000 0.436 200 S N -0.755 114.830 115.700 -0.191 0.000 2.370 200 S HA -0.159 4.310 4.470 -0.001 0.000 0.226 200 S C 1.900 176.362 174.600 -0.231 0.000 1.033 200 S CA 1.296 59.359 58.200 -0.228 0.000 1.011 200 S CB -0.498 62.479 63.200 -0.371 0.000 0.852 200 S HN 0.339 nan 8.310 nan 0.000 0.457 201 F N 0.413 120.273 119.950 -0.150 0.000 2.250 201 F HA -0.099 4.428 4.527 -0.001 0.000 0.301 201 F C 1.853 177.673 175.800 0.034 0.000 1.077 201 F CA 0.646 58.583 58.000 -0.105 0.000 1.348 201 F CB -0.358 38.537 39.000 -0.174 0.000 1.040 201 F HN 0.184 nan 8.300 nan 0.000 0.509 202 F N -0.039 119.965 119.950 0.090 0.000 2.187 202 F HA 0.025 4.551 4.527 -0.001 0.000 0.295 202 F C 2.495 178.214 175.800 -0.134 0.000 1.091 202 F CA 0.397 58.386 58.000 -0.019 0.000 1.308 202 F CB -1.579 37.399 39.000 -0.036 0.000 1.030 202 F HN -0.101 nan 8.300 nan 0.000 0.487 203 A N 0.186 123.029 122.820 0.039 0.000 1.940 203 A HA -0.076 4.243 4.320 -0.001 0.000 0.219 203 A C 2.460 180.036 177.584 -0.013 0.000 1.176 203 A CA 1.910 53.883 52.037 -0.106 0.000 0.631 203 A CB -1.186 17.840 19.000 0.043 0.000 0.814 203 A HN 0.280 nan 8.150 nan 0.000 0.446 204 A N -0.772 122.066 122.820 0.031 0.000 1.898 204 A HA -0.186 4.133 4.320 -0.001 0.000 0.216 204 A C 2.091 179.709 177.584 0.058 0.000 1.181 204 A CA 1.570 53.635 52.037 0.046 0.000 0.620 204 A CB -0.546 18.491 19.000 0.062 0.000 0.819 204 A HN 0.642 nan 8.150 nan 0.000 0.442 205 Q N -0.667 119.181 119.800 0.081 0.000 2.135 205 Q HA -0.091 4.248 4.340 -0.001 0.000 0.204 205 Q C 2.070 178.079 176.000 0.015 0.000 0.981 205 Q CA 1.393 57.230 55.803 0.057 0.000 0.856 205 Q CB -0.342 28.445 28.738 0.082 0.000 0.902 205 Q HN 0.671 nan 8.270 nan 0.000 0.425 206 A N -0.389 122.420 122.820 -0.019 0.000 2.238 206 A HA 0.307 4.627 4.320 -0.001 0.000 0.208 206 A C 1.411 179.047 177.584 0.086 0.000 1.177 206 A CA 0.794 52.831 52.037 -0.001 0.000 0.804 206 A CB -0.135 18.767 19.000 -0.162 0.000 0.823 206 A HN 0.466 nan 8.150 nan 0.000 0.482 207 G N -2.043 106.798 108.800 0.069 0.000 2.163 207 G HA2 0.140 4.100 3.960 -0.001 0.000 0.213 207 G HA3 0.140 4.100 3.960 -0.001 0.000 0.213 207 G C 0.477 175.432 174.900 0.091 0.000 0.991 207 G CA 0.103 45.248 45.100 0.075 0.000 0.653 207 G HN 1.615 nan 8.290 nan 0.000 0.518 208 A N 0.203 123.098 122.820 0.125 0.000 2.587 208 A HA 0.471 4.790 4.320 -0.001 0.000 0.233 208 A C 1.466 179.073 177.584 0.039 0.000 1.049 208 A CA 1.565 53.669 52.037 0.112 0.000 0.754 208 A CB 0.086 19.170 19.000 0.140 0.000 0.977 208 A HN 0.715 nan 8.150 nan 0.000 0.509 209 R N 0.315 120.826 120.500 0.018 0.000 2.057 209 R HA -0.015 4.324 4.340 -0.001 0.000 0.229 209 R C 0.051 176.316 176.300 -0.058 0.000 1.136 209 R CA 1.645 57.738 56.100 -0.011 0.000 0.952 209 R CB -0.011 30.285 30.300 -0.006 0.000 0.848 209 R HN 0.578 nan 8.270 nan 0.000 0.430 210 K N 0.331 120.674 120.400 -0.095 0.000 2.535 210 K HA 0.378 4.697 4.320 -0.001 0.000 0.250 210 K C -1.808 174.605 176.600 -0.312 0.000 0.948 210 K CA -0.401 55.743 56.287 -0.238 0.000 0.796 210 K CB 1.449 33.793 32.500 -0.260 0.000 1.216 210 K HN 0.060 nan 8.250 nan 0.000 0.432 211 I N 4.906 125.233 120.570 -0.405 0.000 2.439 211 I HA 0.339 4.509 4.170 -0.001 0.000 0.285 211 I C -1.029 174.830 176.117 -0.430 0.000 1.021 211 I CA -0.816 60.303 61.300 -0.301 0.000 1.091 211 I CB 1.398 39.307 38.000 -0.151 0.000 1.242 211 I HN 0.517 nan 8.210 nan 0.000 0.439 212 Y N 5.008 125.277 120.300 -0.052 0.000 2.404 212 Y HA 0.625 5.174 4.550 -0.001 0.000 0.344 212 Y C 0.531 176.387 175.900 -0.074 0.000 0.970 212 Y CA -0.757 57.295 58.100 -0.079 0.000 1.180 212 Y CB 1.417 39.810 38.460 -0.111 0.000 1.138 212 Y HN 0.608 nan 8.280 nan 0.000 0.510 213 A N 4.272 127.109 122.820 0.029 0.000 2.322 213 A HA 0.637 4.956 4.320 -0.001 0.000 0.327 213 A C -0.839 176.737 177.584 -0.014 0.000 1.394 213 A CA -0.633 51.392 52.037 -0.020 0.000 0.921 213 A CB -0.062 18.876 19.000 -0.103 0.000 1.153 213 A HN 0.540 nan 8.150 nan 0.000 0.523 214 V N 2.236 122.151 119.914 0.001 0.000 2.439 214 V HA 0.567 4.686 4.120 -0.001 0.000 0.282 214 V C -0.023 176.056 176.094 -0.026 0.000 1.039 214 V CA -0.306 61.986 62.300 -0.013 0.000 0.913 214 V CB 1.239 33.062 31.823 -0.001 0.000 0.983 214 V HN 0.940 nan 8.190 nan 0.000 0.460 215 E N 3.217 123.383 120.200 -0.055 0.000 2.290 215 E HA 0.697 5.047 4.350 -0.001 0.000 0.274 215 E C 0.146 176.659 176.600 -0.144 0.000 0.889 215 E CA -0.026 56.327 56.400 -0.077 0.000 0.760 215 E CB 1.959 31.621 29.700 -0.063 0.000 1.206 215 E HN 0.572 nan 8.360 nan 0.000 0.419 216 A N 3.108 125.783 122.820 -0.241 0.000 1.984 216 A HA 0.151 4.470 4.320 -0.001 0.000 0.214 216 A C 1.104 178.388 177.584 -0.500 0.000 1.173 216 A CA 0.934 52.663 52.037 -0.513 0.000 0.673 216 A CB -0.302 18.069 19.000 -1.050 0.000 0.830 216 A HN 0.609 nan 8.150 nan 0.000 0.453 217 S N -0.598 114.941 115.700 -0.270 0.000 2.681 217 S HA 0.251 4.720 4.470 -0.001 0.000 0.270 217 S C 1.163 175.713 174.600 -0.083 0.000 1.209 217 S CA 0.513 58.673 58.200 -0.066 0.000 0.988 217 S CB 0.675 63.969 63.200 0.157 0.000 1.006 217 S HN 0.673 nan 8.310 nan 0.000 0.558 218 T N -1.081 113.429 114.554 -0.074 0.000 3.163 218 T HA -0.053 4.297 4.350 -0.001 0.000 0.260 218 T C 1.391 175.976 174.700 -0.192 0.000 1.156 218 T CA 0.937 62.954 62.100 -0.139 0.000 1.072 218 T CB -0.601 68.174 68.868 -0.154 0.000 0.937 218 T HN 0.559 nan 8.240 nan 0.000 0.528 219 M N 1.806 121.346 119.600 -0.100 0.000 2.358 219 M HA 0.288 4.768 4.480 -0.001 0.000 0.264 219 M C 2.259 178.519 176.300 -0.067 0.000 1.064 219 M CA 0.883 56.152 55.300 -0.050 0.000 1.093 219 M CB -0.881 31.741 32.600 0.037 0.000 1.401 219 M HN 0.373 nan 8.290 nan 0.000 0.440 220 A N -0.198 122.567 122.820 -0.092 0.000 1.940 220 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 220 A C 2.204 179.735 177.584 -0.088 0.000 1.176 220 A CA 2.521 54.510 52.037 -0.080 0.000 0.631 220 A CB -1.416 17.532 19.000 -0.088 0.000 0.814 220 A HN 0.664 nan 8.150 nan 0.000 0.446 221 Q N -0.564 119.138 119.800 -0.164 0.000 2.084 221 Q HA -0.250 4.090 4.340 -0.001 0.000 0.202 221 Q C 1.857 177.809 176.000 -0.081 0.000 0.978 221 Q CA 2.067 57.772 55.803 -0.163 0.000 0.844 221 Q CB -1.241 27.341 28.738 -0.261 0.000 0.898 221 Q HN 0.983 nan 8.270 nan 0.000 0.426 222 H N -0.448 118.613 119.070 -0.015 0.000 2.428 222 H HA 0.286 4.841 4.556 -0.001 0.000 0.296 222 H C 2.562 177.900 175.328 0.017 0.000 1.062 222 H CA 0.611 56.657 56.048 -0.003 0.000 1.350 222 H CB 0.177 29.933 29.762 -0.010 0.000 1.403 222 H HN 0.632 nan 8.280 nan 0.000 0.533 223 A N 1.201 124.087 122.820 0.111 0.000 1.908 223 A HA -0.262 4.058 4.320 -0.001 0.000 0.218 223 A C 2.196 179.817 177.584 0.061 0.000 1.181 223 A CA 1.999 54.080 52.037 0.074 0.000 0.627 223 A CB -0.319 18.682 19.000 0.001 0.000 0.818 223 A HN 0.400 nan 8.150 nan 0.000 0.445 224 E N -0.040 120.179 120.200 0.032 0.000 2.072 224 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 224 E C 1.784 178.415 176.600 0.052 0.000 0.985 224 E CA 1.552 57.965 56.400 0.022 0.000 0.801 224 E CB -0.496 29.202 29.700 -0.002 0.000 0.750 224 E HN 0.218 nan 8.360 nan 0.000 0.452 225 V N 0.945 120.901 119.914 0.070 0.000 2.332 225 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 225 V C 2.520 178.664 176.094 0.083 0.000 1.055 225 V CA 1.813 64.157 62.300 0.073 0.000 1.038 225 V CB -0.513 31.365 31.823 0.091 0.000 0.651 225 V HN 0.340 nan 8.190 nan 0.000 0.450 226 L N -0.589 120.709 121.223 0.124 0.000 2.083 226 L HA -0.139 4.200 4.340 -0.001 0.000 0.209 226 L C 2.419 179.455 176.870 0.277 0.000 1.083 226 L CA 1.106 56.050 54.840 0.173 0.000 0.752 226 L CB -0.466 41.752 42.059 0.265 0.000 0.899 226 L HN 0.223 nan 8.230 nan 0.000 0.433 227 V N -0.289 119.780 119.914 0.258 0.000 2.515 227 V HA -0.256 3.864 4.120 -0.001 0.000 0.250 227 V C 2.402 178.570 176.094 0.124 0.000 1.058 227 V CA 1.541 63.964 62.300 0.206 0.000 1.064 227 V CB -0.429 31.412 31.823 0.029 0.000 0.675 227 V HN 0.401 nan 8.190 nan 0.000 0.461 228 K N 0.742 121.191 120.400 0.082 0.000 2.001 228 K HA -0.136 4.184 4.320 -0.001 0.000 0.208 228 K C 2.449 179.075 176.600 0.043 0.000 1.048 228 K CA 1.735 58.051 56.287 0.049 0.000 0.932 228 K CB -0.333 32.188 32.500 0.034 0.000 0.715 228 K HN 0.611 nan 8.250 nan 0.000 0.437 229 S N 0.840 116.564 115.700 0.039 0.000 2.406 229 S HA -0.071 4.398 4.470 -0.001 0.000 0.228 229 S C 1.587 176.191 174.600 0.007 0.000 1.020 229 S CA 0.923 59.131 58.200 0.013 0.000 0.965 229 S CB -0.263 62.934 63.200 -0.005 0.000 0.798 229 S HN 0.230 nan 8.310 nan 0.000 0.488 230 N N 2.159 120.875 118.700 0.028 0.000 2.515 230 N HA 0.026 4.765 4.740 -0.001 0.000 0.185 230 N C -0.636 174.905 175.510 0.052 0.000 1.109 230 N CA 0.448 53.512 53.050 0.024 0.000 0.903 230 N CB -0.268 38.244 38.487 0.042 0.000 0.969 230 N HN 0.456 nan 8.380 nan 0.000 0.450 231 N N 0.462 119.193 118.700 0.052 0.000 2.708 231 N HA -0.188 4.551 4.740 -0.001 0.000 0.255 231 N C -0.191 175.349 175.510 0.049 0.000 1.046 231 N CA 0.378 53.452 53.050 0.040 0.000 0.715 231 N CB -1.354 37.147 38.487 0.023 0.000 0.895 231 N HN 0.356 nan 8.380 nan 0.000 0.545 232 L N -0.547 120.715 121.223 0.064 0.000 3.122 232 L HA 0.112 4.452 4.340 -0.001 0.000 0.274 232 L C 1.875 178.748 176.870 0.004 0.000 1.222 232 L CA -0.022 54.846 54.840 0.047 0.000 1.028 232 L CB 0.539 42.653 42.059 0.092 0.000 1.386 232 L HN 0.097 nan 8.230 nan 0.000 0.578 233 T N 0.132 114.690 114.554 0.007 0.000 2.849 233 T HA -0.235 4.115 4.350 -0.001 0.000 0.270 233 T C 1.776 176.463 174.700 -0.022 0.000 1.066 233 T CA 2.092 64.186 62.100 -0.009 0.000 1.130 233 T CB -0.186 68.683 68.868 0.001 0.000 0.864 233 T HN 0.694 nan 8.240 nan 0.000 0.481 234 D N 0.511 120.901 120.400 -0.017 0.000 2.219 234 D HA -0.034 4.605 4.640 -0.001 0.000 0.205 234 D C 2.181 178.453 176.300 -0.047 0.000 0.970 234 D CA 0.885 54.871 54.000 -0.023 0.000 0.851 234 D CB -0.231 40.562 40.800 -0.012 0.000 0.943 234 D HN 0.486 nan 8.370 nan 0.000 0.488 235 R N -1.640 118.825 120.500 -0.059 0.000 2.342 235 R HA 0.381 4.720 4.340 -0.001 0.000 0.204 235 R C 0.113 176.322 176.300 -0.151 0.000 0.882 235 R CA -0.121 55.925 56.100 -0.090 0.000 1.041 235 R CB 1.342 31.610 30.300 -0.053 0.000 1.188 235 R HN 0.307 nan 8.270 nan 0.000 0.598 236 I N 1.785 122.269 120.570 -0.142 0.000 2.362 236 I HA 0.281 4.451 4.170 -0.001 0.000 0.289 236 I C -0.772 175.250 176.117 -0.158 0.000 0.994 236 I CA -0.947 60.238 61.300 -0.192 0.000 1.158 236 I CB 2.311 40.168 38.000 -0.239 0.000 1.315 236 I HN -0.251 nan 8.210 nan 0.000 0.451 237 V N 7.205 127.017 119.914 -0.170 0.000 2.357 237 V HA 0.288 4.408 4.120 -0.001 0.000 0.284 237 V C 0.139 176.214 176.094 -0.032 0.000 1.018 237 V CA -0.748 61.512 62.300 -0.066 0.000 0.841 237 V CB 1.826 33.660 31.823 0.019 0.000 0.991 237 V HN 0.388 nan 8.190 nan 0.000 0.437 238 V N 6.835 126.726 119.914 -0.038 0.000 2.488 238 V HA 0.374 4.494 4.120 -0.001 0.000 0.277 238 V C 0.054 176.139 176.094 -0.014 0.000 1.046 238 V CA -0.045 62.233 62.300 -0.037 0.000 0.986 238 V CB 1.099 32.892 31.823 -0.049 0.000 0.989 238 V HN 0.672 nan 8.190 nan 0.000 0.475 239 I N 7.247 127.809 120.570 -0.014 0.000 2.405 239 I HA 0.346 4.516 4.170 -0.001 0.000 0.280 239 I C -2.484 173.606 176.117 -0.045 0.000 1.027 239 I CA -1.996 59.290 61.300 -0.024 0.000 1.161 239 I CB 1.859 39.843 38.000 -0.027 0.000 1.300 239 I HN 0.429 nan 8.210 nan 0.000 0.463 240 P HA 0.305 nan 4.420 nan 0.000 0.267 240 P C 0.279 177.530 177.300 -0.082 0.000 1.205 240 P CA 0.371 63.426 63.100 -0.075 0.000 0.765 240 P CB 0.874 32.531 31.700 -0.071 0.000 0.828 241 G N 1.830 110.560 108.800 -0.116 0.000 2.343 241 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.465 241 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.465 241 G C -1.525 173.292 174.900 -0.137 0.000 1.282 241 G CA -0.985 44.039 45.100 -0.126 0.000 0.996 241 G HN 0.427 nan 8.290 nan 0.000 0.521 242 K N 0.299 120.631 120.400 -0.115 0.000 2.185 242 K HA 0.452 4.771 4.320 -0.001 0.000 0.271 242 K C 1.925 178.526 176.600 0.002 0.000 1.013 242 K CA -0.137 56.109 56.287 -0.069 0.000 0.943 242 K CB 2.091 34.565 32.500 -0.044 0.000 0.998 242 K HN 0.793 nan 8.250 nan 0.000 0.468 243 V N 0.075 120.020 119.914 0.051 0.000 2.324 243 V HA -0.294 3.825 4.120 -0.001 0.000 0.250 243 V C 1.860 178.063 176.094 0.183 0.000 1.060 243 V CA 1.733 64.120 62.300 0.144 0.000 1.042 243 V CB -0.847 31.108 31.823 0.220 0.000 0.650 243 V HN 0.865 nan 8.190 nan 0.000 0.450 244 E N 0.572 120.777 120.200 0.009 0.000 2.478 244 E HA -0.157 4.192 4.350 -0.001 0.000 0.198 244 E C 1.609 178.229 176.600 0.034 0.000 1.046 244 E CA 1.363 57.698 56.400 -0.107 0.000 0.870 244 E CB -0.086 29.249 29.700 -0.607 0.000 0.818 244 E HN 0.838 nan 8.360 nan 0.000 0.527 245 E N 0.567 120.791 120.200 0.041 0.000 2.367 245 E HA 0.060 4.410 4.350 -0.001 0.000 0.204 245 E C 1.085 177.714 176.600 0.048 0.000 0.840 245 E CA 0.299 56.720 56.400 0.035 0.000 1.051 245 E CB 0.914 30.616 29.700 0.003 0.000 1.051 245 E HN 0.150 nan 8.360 nan 0.000 0.509 246 V N 0.875 120.816 119.914 0.045 0.000 3.503 246 V HA 0.259 4.379 4.120 -0.001 0.000 0.300 246 V C -0.003 176.132 176.094 0.069 0.000 1.099 246 V CA -0.496 61.820 62.300 0.027 0.000 1.117 246 V CB 1.326 33.141 31.823 -0.014 0.000 1.122 246 V HN 0.145 nan 8.190 nan 0.000 0.476 247 S N 2.042 117.747 115.700 0.009 0.000 2.647 247 S HA 0.701 5.170 4.470 -0.001 0.000 0.300 247 S C -0.904 173.600 174.600 -0.160 0.000 1.129 247 S CA -0.744 57.463 58.200 0.011 0.000 1.029 247 S CB 1.113 64.336 63.200 0.038 0.000 1.007 247 S HN 0.773 nan 8.310 nan 0.000 0.484 248 L N 3.513 124.513 121.223 -0.372 0.000 2.452 248 L HA 0.420 4.760 4.340 -0.001 0.000 0.267 248 L C -1.311 175.320 176.870 -0.398 0.000 1.188 248 L CA -1.350 53.126 54.840 -0.607 0.000 0.821 248 L CB -0.009 41.447 42.059 -1.004 0.000 1.102 248 L HN 0.562 nan 8.230 nan 0.000 0.470 249 P HA 0.134 nan 4.420 nan 0.000 0.258 249 P C -0.610 176.588 177.300 -0.171 0.000 1.416 249 P CA 0.201 63.159 63.100 -0.238 0.000 0.927 249 P CB 0.436 32.040 31.700 -0.160 0.000 1.444 250 E N -0.503 119.567 120.200 -0.218 0.000 2.472 250 E HA 0.120 4.470 4.350 -0.001 0.000 0.290 250 E C -1.098 175.472 176.600 -0.050 0.000 1.059 250 E CA -0.566 55.781 56.400 -0.088 0.000 0.861 250 E CB 0.956 30.649 29.700 -0.012 0.000 1.213 250 E HN -0.193 nan 8.360 nan 0.000 0.425 251 Q N 1.138 120.959 119.800 0.036 0.000 2.340 251 Q HA 0.328 4.668 4.340 -0.001 0.000 0.249 251 Q C 0.163 176.209 176.000 0.076 0.000 0.957 251 Q CA -0.172 55.677 55.803 0.077 0.000 0.882 251 Q CB 1.490 30.265 28.738 0.062 0.000 1.235 251 Q HN 0.440 nan 8.270 nan 0.000 0.439 252 V N -1.485 118.481 119.914 0.088 0.000 3.096 252 V HA 0.405 4.524 4.120 -0.001 0.000 0.319 252 V C 0.176 176.290 176.094 0.034 0.000 1.103 252 V CA -0.619 61.731 62.300 0.084 0.000 1.016 252 V CB 1.802 33.693 31.823 0.113 0.000 1.090 252 V HN 0.620 nan 8.190 nan 0.000 0.449 253 D N 0.611 121.011 120.400 -0.000 0.000 2.277 253 D HA 0.306 4.945 4.640 -0.001 0.000 0.209 253 D C 0.219 176.456 176.300 -0.105 0.000 0.970 253 D CA 1.352 55.318 54.000 -0.057 0.000 0.874 253 D CB 1.181 41.930 40.800 -0.085 0.000 0.982 253 D HN 0.586 nan 8.370 nan 0.000 0.504 254 I N 0.469 120.976 120.570 -0.105 0.000 2.722 254 I HA 0.282 4.451 4.170 -0.001 0.000 0.295 254 I C -1.588 174.534 176.117 0.008 0.000 1.161 254 I CA -0.763 60.454 61.300 -0.138 0.000 1.032 254 I CB 2.546 40.295 38.000 -0.417 0.000 1.244 254 I HN -0.314 nan 8.210 nan 0.000 0.421 255 I N 7.714 128.330 120.570 0.076 0.000 2.377 255 I HA 0.463 4.632 4.170 -0.001 0.000 0.293 255 I C -0.438 175.903 176.117 0.374 0.000 0.987 255 I CA -0.709 60.708 61.300 0.194 0.000 1.185 255 I CB 1.570 39.643 38.000 0.120 0.000 1.341 255 I HN 0.407 nan 8.210 nan 0.000 0.455 256 I N 2.706 123.531 120.570 0.425 0.000 2.603 256 I HA 0.863 5.032 4.170 -0.001 0.000 0.300 256 I C -0.456 175.933 176.117 0.453 0.000 1.017 256 I CA -0.282 61.340 61.300 0.537 0.000 1.098 256 I CB 2.150 40.465 38.000 0.525 0.000 1.279 256 I HN 0.576 nan 8.210 nan 0.000 0.437 257 S N 2.957 118.902 115.700 0.407 0.000 2.586 257 S HA 0.266 4.736 4.470 -0.001 0.000 0.277 257 S C -1.630 173.052 174.600 0.136 0.000 1.131 257 S CA -0.604 57.698 58.200 0.170 0.000 0.848 257 S CB 1.840 65.067 63.200 0.044 0.000 1.091 257 S HN 0.862 nan 8.310 nan 0.000 0.453 258 E N 3.287 123.500 120.200 0.021 0.000 2.489 258 E HA 0.381 4.730 4.350 -0.001 0.000 0.232 258 E C -2.309 174.306 176.600 0.026 0.000 0.990 258 E CA -1.834 54.597 56.400 0.051 0.000 0.768 258 E CB 1.311 30.931 29.700 -0.133 0.000 1.270 258 E HN 0.504 nan 8.360 nan 0.000 0.423 259 P HA 0.251 nan 4.420 nan 0.000 0.269 259 P C -0.080 177.194 177.300 -0.043 0.000 1.478 259 P CA -0.343 62.719 63.100 -0.062 0.000 1.045 259 P CB 0.011 31.606 31.700 -0.176 0.000 1.512 260 M N 0.515 120.106 119.600 -0.014 0.000 2.200 260 M HA 0.465 4.944 4.480 -0.001 0.000 0.355 260 M C 1.069 177.434 176.300 0.108 0.000 1.283 260 M CA 0.399 55.574 55.300 -0.209 0.000 1.124 260 M CB 0.801 33.093 32.600 -0.512 0.000 1.625 260 M HN -0.038 nan 8.290 nan 0.000 0.463 261 G N 1.395 110.164 108.800 -0.053 0.000 3.016 261 G HA2 0.531 4.490 3.960 -0.001 0.000 0.270 261 G HA3 0.531 4.490 3.960 -0.001 0.000 0.270 261 G C -1.293 173.741 174.900 0.224 0.000 1.352 261 G CA -0.786 44.441 45.100 0.211 0.000 1.060 261 G HN 0.623 nan 8.290 nan 0.000 0.538 262 Y N 0.014 120.577 120.300 0.438 0.000 2.702 262 Y HA 0.017 4.566 4.550 -0.001 0.000 0.336 262 Y C 1.779 177.805 175.900 0.210 0.000 1.235 262 Y CA 0.455 58.797 58.100 0.404 0.000 1.492 262 Y CB 0.360 39.024 38.460 0.340 0.000 1.308 262 Y HN 0.435 nan 8.280 nan 0.000 0.589 263 M N 2.829 122.693 119.600 0.440 0.000 2.811 263 M HA -0.412 4.067 4.480 -0.001 0.000 0.183 263 M C 1.079 177.347 176.300 -0.053 0.000 0.618 263 M CA 1.083 56.528 55.300 0.242 0.000 0.633 263 M CB -1.172 31.480 32.600 0.087 0.000 2.305 263 M HN 0.917 nan 8.290 nan 0.000 0.472 264 L N -2.523 118.449 121.223 -0.419 0.000 3.417 264 L HA -0.387 3.953 4.340 -0.001 0.000 0.368 264 L C 0.953 177.407 176.870 -0.694 0.000 0.810 264 L CA 2.924 57.061 54.840 -1.172 0.000 3.108 264 L CB -1.323 39.898 42.059 -1.397 0.000 0.687 264 L HN 0.399 nan 8.230 nan 0.000 0.756 265 F N -0.052 119.750 119.950 -0.246 0.000 2.512 265 F HA 0.155 4.682 4.527 -0.001 0.000 0.296 265 F C 1.474 177.286 175.800 0.020 0.000 1.110 265 F CA 0.413 58.292 58.000 -0.203 0.000 1.446 265 F CB -0.374 38.270 39.000 -0.593 0.000 1.092 265 F HN 0.288 nan 8.300 nan 0.000 0.554 266 N N 1.363 120.188 118.700 0.207 0.000 2.283 266 N HA -0.130 4.610 4.740 -0.001 0.000 0.236 266 N C 0.601 176.269 175.510 0.263 0.000 1.252 266 N CA 1.039 54.265 53.050 0.294 0.000 0.856 266 N CB 0.196 38.864 38.487 0.303 0.000 1.099 266 N HN 0.384 nan 8.380 nan 0.000 0.444 267 E N 0.159 120.501 120.200 0.237 0.000 4.129 267 E HA -0.355 3.995 4.350 -0.001 0.000 0.360 267 E C -0.274 176.380 176.600 0.091 0.000 0.598 267 E CA 0.986 57.481 56.400 0.158 0.000 1.308 267 E CB -0.828 29.048 29.700 0.294 0.000 1.777 267 E HN 0.775 nan 8.360 nan 0.000 0.397 268 R N -1.076 119.550 120.500 0.211 0.000 3.641 268 R HA -0.228 4.111 4.340 -0.001 0.000 0.286 268 R C 1.122 177.511 176.300 0.148 0.000 1.153 268 R CA 1.218 57.444 56.100 0.209 0.000 0.775 268 R CB -1.854 28.493 30.300 0.078 0.000 1.215 268 R HN 0.425 nan 8.270 nan 0.000 0.474 269 M N 0.059 119.748 119.600 0.148 0.000 2.419 269 M HA -0.006 4.473 4.480 -0.001 0.000 0.264 269 M C 1.752 178.136 176.300 0.140 0.000 1.082 269 M CA 1.237 56.620 55.300 0.138 0.000 1.119 269 M CB 0.169 32.852 32.600 0.138 0.000 1.398 269 M HN 0.392 nan 8.290 nan 0.000 0.453 270 L N 0.219 121.522 121.223 0.133 0.000 2.265 270 L HA -0.213 4.127 4.340 -0.001 0.000 0.215 270 L C 1.845 178.840 176.870 0.208 0.000 1.117 270 L CA 1.268 56.186 54.840 0.129 0.000 0.782 270 L CB -0.343 41.793 42.059 0.128 0.000 0.914 270 L HN 0.355 nan 8.230 nan 0.000 0.441 271 E N -1.213 119.113 120.200 0.209 0.000 2.274 271 E HA -0.116 4.234 4.350 -0.001 0.000 0.194 271 E C 2.201 178.927 176.600 0.209 0.000 0.996 271 E CA 0.878 57.400 56.400 0.202 0.000 0.840 271 E CB 0.107 29.926 29.700 0.199 0.000 0.772 271 E HN 0.342 nan 8.360 nan 0.000 0.491 272 S N 0.176 115.996 115.700 0.200 0.000 2.388 272 S HA -0.094 4.375 4.470 -0.001 0.000 0.223 272 S C 1.625 176.383 174.600 0.264 0.000 1.034 272 S CA 0.321 58.646 58.200 0.208 0.000 0.963 272 S CB -0.266 63.037 63.200 0.173 0.000 0.827 272 S HN 0.370 nan 8.310 nan 0.000 0.481 273 Y N 2.334 122.685 120.300 0.084 0.000 2.069 273 Y HA -0.241 4.308 4.550 -0.001 0.000 0.278 273 Y C 1.970 177.909 175.900 0.066 0.000 1.175 273 Y CA 1.532 59.656 58.100 0.040 0.000 1.134 273 Y CB -0.211 38.193 38.460 -0.094 0.000 0.965 273 Y HN 0.156 nan 8.280 nan 0.000 0.498 274 L N -0.946 120.312 121.223 0.059 0.000 2.056 274 L HA -0.272 4.068 4.340 -0.001 0.000 0.207 274 L C 2.610 179.486 176.870 0.010 0.000 1.078 274 L CA 1.464 56.297 54.840 -0.011 0.000 0.749 274 L CB -1.038 41.072 42.059 0.085 0.000 0.901 274 L HN 0.437 nan 8.230 nan 0.000 0.433 275 H N 0.949 120.031 119.070 0.020 0.000 2.390 275 H HA -0.196 4.360 4.556 -0.001 0.000 0.298 275 H C 1.893 177.211 175.328 -0.016 0.000 1.106 275 H CA 1.698 57.755 56.048 0.015 0.000 1.297 275 H CB 0.359 30.153 29.762 0.053 0.000 1.375 275 H HN 0.335 nan 8.280 nan 0.000 0.509 276 A N 0.880 123.751 122.820 0.084 0.000 2.235 276 A HA -0.008 4.312 4.320 -0.001 0.000 0.208 276 A C 2.176 179.752 177.584 -0.015 0.000 1.172 276 A CA 0.161 52.265 52.037 0.111 0.000 0.786 276 A CB -0.294 18.848 19.000 0.236 0.000 0.804 276 A HN 0.350 nan 8.150 nan 0.000 0.479 277 K N 0.556 120.887 120.400 -0.115 0.000 2.519 277 K HA -0.146 4.174 4.320 -0.001 0.000 0.196 277 K C 1.650 178.164 176.600 -0.144 0.000 1.041 277 K CA 1.301 57.520 56.287 -0.113 0.000 0.954 277 K CB -0.070 32.361 32.500 -0.114 0.000 0.774 277 K HN 0.780 nan 8.250 nan 0.000 0.480 278 K N -0.637 119.603 120.400 -0.267 0.000 2.439 278 K HA -0.130 4.189 4.320 -0.001 0.000 0.197 278 K C 0.805 177.171 176.600 -0.389 0.000 1.041 278 K CA 1.206 57.267 56.287 -0.377 0.000 0.970 278 K CB 0.009 32.175 32.500 -0.556 0.000 0.773 278 K HN 0.221 nan 8.250 nan 0.000 0.479 279 Y N 0.408 120.670 120.300 -0.064 0.000 2.444 279 Y HA 0.202 4.751 4.550 -0.001 0.000 0.249 279 Y C 0.380 176.258 175.900 -0.036 0.000 1.134 279 Y CA -1.175 56.897 58.100 -0.046 0.000 1.261 279 Y CB 0.670 39.109 38.460 -0.035 0.000 1.143 279 Y HN -0.023 nan 8.280 nan 0.000 0.523 280 L N 2.347 123.614 121.223 0.073 0.000 2.410 280 L HA 0.106 4.446 4.340 -0.001 0.000 0.273 280 L C 0.195 177.073 176.870 0.013 0.000 1.144 280 L CA -0.264 54.596 54.840 0.033 0.000 0.863 280 L CB 0.264 42.320 42.059 -0.006 0.000 1.140 280 L HN 0.001 nan 8.230 nan 0.000 0.463 281 K N 6.016 126.424 120.400 0.013 0.000 2.485 281 K HA 0.109 4.428 4.320 -0.001 0.000 0.277 281 K C -2.164 174.428 176.600 -0.014 0.000 0.990 281 K CA -1.293 54.994 56.287 -0.000 0.000 0.994 281 K CB 0.005 32.504 32.500 -0.002 0.000 0.906 281 K HN 0.465 nan 8.250 nan 0.000 0.488 282 P HA -0.025 nan 4.420 nan 0.000 0.266 282 P C -0.409 176.879 177.300 -0.021 0.000 1.195 282 P CA 0.337 63.425 63.100 -0.020 0.000 0.768 282 P CB 0.681 32.370 31.700 -0.018 0.000 0.838 283 S N -0.203 115.483 115.700 -0.023 0.000 3.380 283 S HA -0.149 4.320 4.470 -0.001 0.000 0.300 283 S C 0.949 175.529 174.600 -0.034 0.000 1.255 283 S CA 0.975 59.160 58.200 -0.025 0.000 0.963 283 S CB -1.911 61.275 63.200 -0.023 0.000 1.106 283 S HN 0.935 nan 8.310 nan 0.000 0.629 284 G N 0.942 109.721 108.800 -0.034 0.000 2.569 284 G HA2 0.480 4.440 3.960 -0.001 0.000 0.249 284 G HA3 0.480 4.440 3.960 -0.001 0.000 0.249 284 G C -0.130 174.742 174.900 -0.047 0.000 1.216 284 G CA -0.127 44.944 45.100 -0.048 0.000 0.845 284 G HN 0.302 nan 8.290 nan 0.000 0.568 285 N N -0.564 118.089 118.700 -0.078 0.000 2.483 285 N HA 0.603 5.343 4.740 -0.001 0.000 0.285 285 N C -0.508 175.006 175.510 0.007 0.000 1.210 285 N CA -0.532 52.487 53.050 -0.053 0.000 0.931 285 N CB 1.315 39.718 38.487 -0.140 0.000 1.220 285 N HN 0.325 nan 8.380 nan 0.000 0.542 286 M N 1.470 121.157 119.600 0.144 0.000 2.393 286 M HA 0.376 4.856 4.480 -0.001 0.000 0.299 286 M C -1.366 175.323 176.300 0.647 0.000 1.103 286 M CA -0.436 55.051 55.300 0.311 0.000 0.910 286 M CB 2.269 35.007 32.600 0.230 0.000 1.659 286 M HN 0.364 nan 8.290 nan 0.000 0.445 287 F N 4.452 124.660 119.950 0.429 0.000 2.513 287 F HA 0.434 4.961 4.527 -0.001 0.000 0.358 287 F C -2.133 173.975 175.800 0.514 0.000 1.118 287 F CA -1.945 56.354 58.000 0.499 0.000 1.037 287 F CB 1.844 41.152 39.000 0.512 0.000 1.276 287 F HN 0.251 nan 8.300 nan 0.000 0.446 288 P HA 0.191 nan 4.420 nan 0.000 0.276 288 P C 0.018 177.580 177.300 0.437 0.000 1.244 288 P CA -0.231 62.832 63.100 -0.061 0.000 0.801 288 P CB 1.726 33.112 31.700 -0.524 0.000 1.006 289 T N 0.279 114.937 114.554 0.173 0.000 2.983 289 T HA 0.182 4.532 4.350 -0.001 0.000 0.250 289 T C 1.021 175.635 174.700 -0.142 0.000 1.037 289 T CA 0.961 63.175 62.100 0.191 0.000 1.142 289 T CB -0.409 68.485 68.868 0.043 0.000 0.876 289 T HN 0.575 nan 8.240 nan 0.000 0.455 290 I N -1.797 118.513 120.570 -0.434 0.000 2.994 290 I HA 0.831 5.000 4.170 -0.001 0.000 0.306 290 I C -0.781 174.968 176.117 -0.614 0.000 1.195 290 I CA -1.234 59.572 61.300 -0.824 0.000 1.001 290 I CB 2.077 39.810 38.000 -0.444 0.000 1.244 290 I HN 0.021 nan 8.210 nan 0.000 0.437 291 G N 1.907 110.359 108.800 -0.579 0.000 2.591 291 G HA2 0.635 4.595 3.960 -0.001 0.000 0.306 291 G HA3 0.635 4.595 3.960 -0.001 0.000 0.306 291 G C -1.856 173.037 174.900 -0.013 0.000 1.334 291 G CA -0.573 44.460 45.100 -0.111 0.000 0.981 291 G HN 0.638 nan 8.290 nan 0.000 0.491 292 D N 0.994 121.479 120.400 0.142 0.000 2.217 292 D HA 0.384 5.023 4.640 -0.001 0.000 0.243 292 D C -0.296 176.115 176.300 0.186 0.000 1.054 292 D CA -0.213 53.870 54.000 0.139 0.000 0.838 292 D CB 2.589 43.505 40.800 0.194 0.000 1.162 292 D HN 0.098 nan 8.370 nan 0.000 0.472 293 V N 2.954 122.950 119.914 0.136 0.000 2.370 293 V HA 0.186 4.306 4.120 -0.001 0.000 0.279 293 V C -0.263 175.801 176.094 -0.050 0.000 1.029 293 V CA -0.519 61.872 62.300 0.152 0.000 0.870 293 V CB 0.866 32.830 31.823 0.236 0.000 0.984 293 V HN 0.463 nan 8.190 nan 0.000 0.451 294 H N 4.811 123.745 119.070 -0.226 0.000 2.463 294 H HA 0.806 5.361 4.556 -0.001 0.000 0.332 294 H C -0.130 174.755 175.328 -0.738 0.000 1.127 294 H CA -0.437 55.265 56.048 -0.576 0.000 1.238 294 H CB 1.506 30.571 29.762 -1.162 0.000 1.478 294 H HN 0.672 nan 8.280 nan 0.000 0.499 295 L N -0.047 120.876 121.223 -0.500 0.000 2.415 295 L HA 1.032 5.371 4.340 -0.001 0.000 0.256 295 L C -1.195 175.470 176.870 -0.343 0.000 1.010 295 L CA -1.293 53.145 54.840 -0.669 0.000 0.826 295 L CB 2.273 43.791 42.059 -0.902 0.000 1.405 295 L HN 0.713 nan 8.230 nan 0.000 0.410 296 A N 1.093 123.658 122.820 -0.425 0.000 2.599 296 A HA 0.879 5.199 4.320 -0.001 0.000 0.294 296 A C -3.137 174.111 177.584 -0.559 0.000 1.055 296 A CA -1.160 50.599 52.037 -0.464 0.000 0.683 296 A CB 1.693 20.654 19.000 -0.066 0.000 1.278 296 A HN 0.503 nan 8.150 nan 0.000 0.412 297 P HA 0.576 nan 4.420 nan 0.000 0.279 297 P C -0.893 176.256 177.300 -0.252 0.000 1.239 297 P CA 0.078 62.829 63.100 -0.581 0.000 0.789 297 P CB 0.213 31.545 31.700 -0.614 0.000 0.933 298 F N -1.161 118.598 119.950 -0.320 0.000 2.611 298 F HA 0.803 5.330 4.527 -0.001 0.000 0.324 298 F C -0.657 175.047 175.800 -0.161 0.000 1.061 298 F CA -1.082 56.773 58.000 -0.242 0.000 0.954 298 F CB 1.438 40.245 39.000 -0.321 0.000 1.301 298 F HN 0.128 nan 8.300 nan 0.000 0.482 299 T N 1.466 116.092 114.554 0.120 0.000 2.815 299 T HA 0.365 4.715 4.350 -0.001 0.000 0.289 299 T C -1.897 173.025 174.700 0.371 0.000 1.000 299 T CA -0.258 61.939 62.100 0.163 0.000 0.958 299 T CB 0.273 69.157 68.868 0.026 0.000 0.944 299 T HN 0.757 nan 8.240 nan 0.000 0.442 300 D N 3.660 124.379 120.400 0.532 0.000 2.323 300 D HA 0.226 4.866 4.640 -0.001 0.000 0.242 300 D C 0.678 176.898 176.300 -0.134 0.000 1.347 300 D CA -0.375 53.758 54.000 0.221 0.000 0.988 300 D CB 1.854 42.808 40.800 0.257 0.000 1.314 300 D HN 0.564 nan 8.370 nan 0.000 0.564 301 E N 1.862 121.968 120.200 -0.155 0.000 2.106 301 E HA -0.128 4.221 4.350 -0.001 0.000 0.192 301 E C 1.456 178.001 176.600 -0.092 0.000 0.984 301 E CA 1.602 57.840 56.400 -0.270 0.000 0.806 301 E CB 0.316 29.983 29.700 -0.056 0.000 0.750 301 E HN 0.522 nan 8.360 nan 0.000 0.458 302 Q N -0.013 119.773 119.800 -0.023 0.000 2.119 302 Q HA -0.094 4.245 4.340 -0.001 0.000 0.201 302 Q C 2.278 178.284 176.000 0.011 0.000 0.972 302 Q CA 0.885 56.693 55.803 0.008 0.000 0.847 302 Q CB -0.196 28.549 28.738 0.012 0.000 0.903 302 Q HN 0.341 nan 8.270 nan 0.000 0.433 303 L N 0.124 121.356 121.223 0.016 0.000 2.027 303 L HA -0.112 4.228 4.340 -0.001 0.000 0.206 303 L C 0.892 177.767 176.870 0.008 0.000 1.074 303 L CA 1.116 55.964 54.840 0.014 0.000 0.745 303 L CB -0.215 41.874 42.059 0.049 0.000 0.898 303 L HN 0.240 nan 8.230 nan 0.000 0.433 304 Y N 0.873 121.125 120.300 -0.079 0.000 2.623 304 Y HA 0.311 4.861 4.550 -0.001 0.000 0.341 304 Y C 0.497 176.438 175.900 0.070 0.000 1.292 304 Y CA 0.893 58.998 58.100 0.007 0.000 1.840 304 Y CB 0.158 38.617 38.460 -0.003 0.000 1.865 304 Y HN 0.259 nan 8.280 nan 0.000 0.440 305 M N 0.173 119.853 119.600 0.133 0.000 1.451 305 M HA -0.016 4.463 4.480 -0.001 0.000 0.216 305 M C 1.405 177.719 176.300 0.025 0.000 0.859 305 M CA 0.715 56.117 55.300 0.170 0.000 0.849 305 M CB -0.344 32.333 32.600 0.128 0.000 1.818 305 M HN 0.217 nan 8.290 nan 0.000 0.714 306 E N 1.151 121.307 120.200 -0.074 0.000 2.147 306 E HA -0.270 4.080 4.350 -0.001 0.000 0.199 306 E C 1.973 178.370 176.600 -0.339 0.000 1.005 306 E CA 1.800 58.093 56.400 -0.179 0.000 0.810 306 E CB 0.057 29.639 29.700 -0.198 0.000 0.736 306 E HN 0.818 nan 8.360 nan 0.000 0.460 307 Q N -0.377 119.173 119.800 -0.418 0.000 2.084 307 Q HA -0.125 4.214 4.340 -0.001 0.000 0.202 307 Q C 2.012 177.703 176.000 -0.515 0.000 0.978 307 Q CA 1.333 56.733 55.803 -0.672 0.000 0.844 307 Q CB -0.501 27.607 28.738 -1.049 0.000 0.898 307 Q HN 0.367 nan 8.270 nan 0.000 0.426 308 F N 1.057 120.913 119.950 -0.157 0.000 2.416 308 F HA -0.093 4.434 4.527 -0.001 0.000 0.296 308 F C 2.575 178.343 175.800 -0.054 0.000 1.099 308 F CA 1.329 59.305 58.000 -0.040 0.000 1.427 308 F CB -0.305 38.707 39.000 0.019 0.000 1.079 308 F HN 0.168 nan 8.300 nan 0.000 0.536 309 T N -1.979 112.607 114.554 0.054 0.000 2.821 309 T HA -0.134 4.215 4.350 -0.001 0.000 0.267 309 T C 1.912 176.588 174.700 -0.040 0.000 1.046 309 T CA 0.992 63.104 62.100 0.020 0.000 1.139 309 T CB -0.292 68.571 68.868 -0.009 0.000 0.871 309 T HN 0.170 nan 8.240 nan 0.000 0.454 310 K N 1.504 121.780 120.400 -0.205 0.000 1.985 310 K HA 0.134 4.453 4.320 -0.001 0.000 0.210 310 K C 2.888 179.446 176.600 -0.069 0.000 1.047 310 K CA 1.215 57.325 56.287 -0.296 0.000 0.932 310 K CB -0.691 31.327 32.500 -0.803 0.000 0.716 310 K HN 0.407 nan 8.250 nan 0.000 0.439 311 A N 2.065 124.851 122.820 -0.056 0.000 1.997 311 A HA -0.239 4.081 4.320 -0.001 0.000 0.221 311 A C 1.722 179.553 177.584 0.412 0.000 1.172 311 A CA 1.967 54.222 52.037 0.364 0.000 0.645 311 A CB -0.633 18.522 19.000 0.258 0.000 0.813 311 A HN 0.283 nan 8.150 nan 0.000 0.454 312 N N -1.381 117.475 118.700 0.260 0.000 2.520 312 N HA -0.068 4.671 4.740 -0.001 0.000 0.185 312 N C 1.091 176.721 175.510 0.200 0.000 1.068 312 N CA 0.731 53.934 53.050 0.256 0.000 0.911 312 N CB -0.624 37.977 38.487 0.190 0.000 0.961 312 N HN 0.559 nan 8.380 nan 0.000 0.446 313 F N -0.100 119.839 119.950 -0.018 0.000 2.111 313 F HA -0.237 4.289 4.527 -0.001 0.000 0.300 313 F C 1.206 176.849 175.800 -0.263 0.000 1.088 313 F CA 1.560 59.413 58.000 -0.245 0.000 1.243 313 F CB -0.474 38.236 39.000 -0.483 0.000 0.996 313 F HN 0.100 nan 8.300 nan 0.000 0.483 314 W N -1.873 119.456 121.300 0.048 0.000 3.077 314 W HA -0.012 4.648 4.660 -0.001 0.000 0.245 314 W C 1.088 177.618 176.519 0.019 0.000 1.316 314 W CA 0.075 57.399 57.345 -0.035 0.000 1.537 314 W CB -0.689 28.847 29.460 0.126 0.000 1.131 314 W HN 0.084 nan 8.180 nan 0.000 0.695 315 Y N 1.406 121.748 120.300 0.070 0.000 2.625 315 Y HA 0.218 4.768 4.550 -0.001 0.000 0.285 315 Y C 0.701 176.590 175.900 -0.020 0.000 1.168 315 Y CA -0.268 57.866 58.100 0.058 0.000 1.250 315 Y CB -0.231 38.284 38.460 0.091 0.000 1.130 315 Y HN -0.154 nan 8.280 nan 0.000 0.526 316 Q N 1.370 121.058 119.800 -0.186 0.000 2.288 316 Q HA 0.121 4.461 4.340 -0.001 0.000 0.258 316 Q C -1.961 173.925 176.000 -0.189 0.000 0.957 316 Q CA -1.774 53.906 55.803 -0.207 0.000 0.919 316 Q CB 1.279 29.870 28.738 -0.245 0.000 1.185 316 Q HN 0.246 nan 8.270 nan 0.000 0.408 317 P HA -0.055 nan 4.420 nan 0.000 0.227 317 P C 0.271 177.538 177.300 -0.055 0.000 1.161 317 P CA 0.725 63.745 63.100 -0.133 0.000 0.788 317 P CB 0.526 32.145 31.700 -0.135 0.000 0.822 318 S N -0.708 114.972 115.700 -0.032 0.000 2.386 318 S HA 0.335 4.804 4.470 -0.001 0.000 0.152 318 S C -1.256 173.365 174.600 0.035 0.000 1.511 318 S CA -0.714 57.487 58.200 0.001 0.000 1.246 318 S CB -0.983 62.202 63.200 -0.024 0.000 1.338 318 S HN -0.130 nan 8.310 nan 0.000 0.409 319 F N 4.270 124.162 119.950 -0.097 0.000 2.413 319 F HA 0.427 4.953 4.527 -0.001 0.000 0.359 319 F C 0.845 176.679 175.800 0.057 0.000 1.122 319 F CA 0.048 57.999 58.000 -0.081 0.000 1.160 319 F CB -0.172 38.757 39.000 -0.119 0.000 1.146 319 F HN 0.790 nan 8.300 nan 0.000 0.514 320 H N 3.409 122.197 119.070 -0.471 0.000 2.740 320 H HA -0.185 4.370 4.556 -0.001 0.000 0.306 320 H C 1.416 176.639 175.328 -0.175 0.000 1.096 320 H CA 1.261 57.083 56.048 -0.377 0.000 1.155 320 H CB -1.262 28.166 29.762 -0.556 0.000 1.367 320 H HN 1.104 nan 8.280 nan 0.000 0.387 321 G N -2.279 106.500 108.800 -0.036 0.000 2.176 321 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.232 321 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.232 321 G C 0.125 175.046 174.900 0.035 0.000 0.986 321 G CA -0.026 45.073 45.100 -0.002 0.000 0.643 321 G HN 0.531 nan 8.290 nan 0.000 0.522 322 V N 1.098 121.062 119.914 0.083 0.000 2.481 322 V HA 0.576 4.696 4.120 -0.001 0.000 0.286 322 V C 0.083 176.240 176.094 0.105 0.000 1.042 322 V CA -0.641 61.727 62.300 0.112 0.000 0.928 322 V CB 1.877 33.807 31.823 0.179 0.000 0.986 322 V HN 0.309 nan 8.190 nan 0.000 0.462 323 D N 3.487 123.926 120.400 0.066 0.000 2.316 323 D HA 0.285 4.924 4.640 -0.001 0.000 0.245 323 D C 0.428 176.766 176.300 0.062 0.000 1.171 323 D CA 0.006 54.025 54.000 0.030 0.000 0.856 323 D CB 1.249 42.049 40.800 0.001 0.000 1.090 323 D HN 0.458 nan 8.370 nan 0.000 0.476 324 L N 2.806 124.061 121.223 0.052 0.000 2.640 324 L HA 0.029 4.369 4.340 -0.001 0.000 0.230 324 L C 2.148 179.118 176.870 0.167 0.000 1.123 324 L CA 0.082 55.014 54.840 0.154 0.000 0.900 324 L CB -0.015 42.114 42.059 0.116 0.000 1.146 324 L HN 0.393 nan 8.230 nan 0.000 0.484 325 S N 0.183 115.912 115.700 0.049 0.000 2.474 325 S HA -0.098 4.371 4.470 -0.001 0.000 0.235 325 S C 2.024 176.719 174.600 0.158 0.000 0.997 325 S CA 0.726 58.972 58.200 0.076 0.000 0.949 325 S CB -0.162 62.900 63.200 -0.232 0.000 0.766 325 S HN 0.330 nan 8.310 nan 0.000 0.517 326 A N 1.017 123.895 122.820 0.096 0.000 2.172 326 A HA 0.330 4.649 4.320 -0.001 0.000 0.216 326 A C 1.949 179.558 177.584 0.042 0.000 1.154 326 A CA 0.696 52.775 52.037 0.070 0.000 0.701 326 A CB -0.471 18.554 19.000 0.043 0.000 0.789 326 A HN 0.590 nan 8.150 nan 0.000 0.465 327 L N -1.509 119.736 121.223 0.038 0.000 2.693 327 L HA 0.138 4.477 4.340 -0.001 0.000 0.235 327 L C 2.334 179.146 176.870 -0.097 0.000 1.127 327 L CA -0.106 54.666 54.840 -0.113 0.000 0.914 327 L CB -0.172 41.704 42.059 -0.304 0.000 1.193 327 L HN 0.364 nan 8.230 nan 0.000 0.502 328 R N 1.010 121.583 120.500 0.122 0.000 2.081 328 R HA -0.131 4.208 4.340 -0.001 0.000 0.235 328 R C 1.938 178.303 176.300 0.109 0.000 1.131 328 R CA 1.745 57.977 56.100 0.220 0.000 0.960 328 R CB -0.400 30.115 30.300 0.357 0.000 0.856 328 R HN 0.363 nan 8.270 nan 0.000 0.436 329 G N 0.006 108.844 108.800 0.064 0.000 2.440 329 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.218 329 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.218 329 G C 1.552 176.444 174.900 -0.014 0.000 1.154 329 G CA 0.988 46.108 45.100 0.034 0.000 0.767 329 G HN 0.490 nan 8.290 nan 0.000 0.552 330 A N 0.911 123.685 122.820 -0.076 0.000 1.969 330 A HA 0.374 4.693 4.320 -0.001 0.000 0.218 330 A C 2.760 180.247 177.584 -0.161 0.000 1.169 330 A CA 1.982 53.942 52.037 -0.128 0.000 0.635 330 A CB -0.575 18.316 19.000 -0.183 0.000 0.810 330 A HN 0.711 nan 8.150 nan 0.000 0.445 331 A N -0.431 122.282 122.820 -0.179 0.000 1.873 331 A HA 0.020 4.340 4.320 -0.001 0.000 0.215 331 A C 2.203 179.828 177.584 0.068 0.000 1.186 331 A CA 1.666 53.639 52.037 -0.106 0.000 0.616 331 A CB -0.939 18.101 19.000 0.068 0.000 0.823 331 A HN 0.352 nan 8.150 nan 0.000 0.442 332 V N 0.822 120.800 119.914 0.106 0.000 2.287 332 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 332 V C 2.219 178.399 176.094 0.144 0.000 1.053 332 V CA 2.456 64.816 62.300 0.099 0.000 1.027 332 V CB -0.900 30.912 31.823 -0.017 0.000 0.646 332 V HN 0.501 nan 8.190 nan 0.000 0.447 333 D N -0.481 119.943 120.400 0.039 0.000 2.123 333 D HA -0.199 4.440 4.640 -0.001 0.000 0.196 333 D C 2.177 178.488 176.300 0.017 0.000 0.992 333 D CA 1.573 55.592 54.000 0.032 0.000 0.833 333 D CB -0.199 40.589 40.800 -0.020 0.000 0.954 333 D HN 0.631 nan 8.370 nan 0.000 0.455 334 E N -0.569 119.574 120.200 -0.095 0.000 2.051 334 E HA -0.201 4.148 4.350 -0.001 0.000 0.192 334 E C 1.847 178.317 176.600 -0.216 0.000 0.991 334 E CA 0.914 57.190 56.400 -0.206 0.000 0.799 334 E CB -0.135 29.344 29.700 -0.368 0.000 0.748 334 E HN 0.421 nan 8.360 nan 0.000 0.449 335 Y N -1.276 118.965 120.300 -0.098 0.000 2.373 335 Y HA -0.101 4.448 4.550 -0.001 0.000 0.293 335 Y C 1.708 177.412 175.900 -0.326 0.000 1.129 335 Y CA 0.565 58.511 58.100 -0.257 0.000 1.226 335 Y CB 0.042 38.270 38.460 -0.385 0.000 1.000 335 Y HN 0.083 nan 8.280 nan 0.000 0.549 336 F N -0.603 119.319 119.950 -0.046 0.000 2.780 336 F HA 0.052 4.579 4.527 -0.001 0.000 0.299 336 F C 1.764 177.562 175.800 -0.003 0.000 1.146 336 F CA 0.603 58.577 58.000 -0.045 0.000 1.428 336 F CB -0.010 38.950 39.000 -0.068 0.000 1.115 336 F HN -0.156 nan 8.300 nan 0.000 0.583 337 R N -0.108 120.455 120.500 0.106 0.000 2.310 337 R HA 0.069 4.408 4.340 -0.001 0.000 0.202 337 R C 0.102 176.418 176.300 0.026 0.000 0.933 337 R CA 0.230 56.368 56.100 0.064 0.000 1.054 337 R CB -0.037 30.277 30.300 0.023 0.000 0.985 337 R HN 0.298 nan 8.270 nan 0.000 0.489 338 Q N 1.197 120.995 119.800 -0.004 0.000 2.372 338 Q HA 0.267 4.606 4.340 -0.001 0.000 0.259 338 Q C -2.461 173.529 176.000 -0.016 0.000 0.993 338 Q CA -2.261 53.529 55.803 -0.021 0.000 0.854 338 Q CB 1.790 30.509 28.738 -0.031 0.000 1.231 338 Q HN -0.092 nan 8.270 nan 0.000 0.462 339 P HA -0.022 nan 4.420 nan 0.000 0.268 339 P C -0.772 176.505 177.300 -0.040 0.000 1.205 339 P CA -0.075 63.015 63.100 -0.016 0.000 0.771 339 P CB 0.666 32.341 31.700 -0.043 0.000 0.858 340 V N 4.529 124.444 119.914 0.001 0.000 2.407 340 V HA 0.160 4.279 4.120 -0.001 0.000 0.278 340 V C 0.238 176.315 176.094 -0.028 0.000 1.037 340 V CA -0.357 61.961 62.300 0.029 0.000 0.900 340 V CB 1.580 33.443 31.823 0.066 0.000 0.983 340 V HN 0.219 nan 8.190 nan 0.000 0.459 341 V N 6.183 126.029 119.914 -0.113 0.000 2.293 341 V HA 0.568 4.687 4.120 -0.001 0.000 0.275 341 V C -0.438 175.625 176.094 -0.052 0.000 1.021 341 V CA -0.342 61.879 62.300 -0.131 0.000 0.815 341 V CB 0.842 32.468 31.823 -0.327 0.000 1.025 341 V HN 1.115 nan 8.190 nan 0.000 0.448 342 D N 1.956 122.399 120.400 0.072 0.000 2.779 342 D HA 0.314 4.954 4.640 -0.001 0.000 0.331 342 D C -0.243 176.220 176.300 0.272 0.000 1.331 342 D CA -0.468 53.626 54.000 0.156 0.000 0.866 342 D CB 1.721 42.641 40.800 0.200 0.000 1.409 342 D HN 0.261 nan 8.370 nan 0.000 0.486 343 T N -1.669 113.071 114.554 0.311 0.000 2.880 343 T HA 0.805 5.154 4.350 -0.001 0.000 0.279 343 T C -1.077 173.693 174.700 0.115 0.000 0.990 343 T CA -0.509 61.624 62.100 0.055 0.000 0.938 343 T CB 0.141 69.022 68.868 0.023 0.000 1.206 343 T HN 0.446 nan 8.240 nan 0.000 0.573 344 F N -0.931 119.035 119.950 0.026 0.000 2.744 344 F HA 0.465 4.991 4.527 -0.001 0.000 0.311 344 F C -0.973 174.808 175.800 -0.032 0.000 1.144 344 F CA -1.525 56.467 58.000 -0.014 0.000 0.938 344 F CB 0.410 39.371 39.000 -0.066 0.000 1.292 344 F HN 0.336 nan 8.300 nan 0.000 0.444 345 D N 2.457 122.987 120.400 0.216 0.000 2.458 345 D HA 0.077 4.717 4.640 -0.001 0.000 0.243 345 D C 1.405 177.836 176.300 0.217 0.000 1.146 345 D CA 0.200 54.274 54.000 0.123 0.000 0.877 345 D CB 1.178 42.027 40.800 0.082 0.000 1.176 345 D HN 0.767 nan 8.370 nan 0.000 0.461 346 I N 1.547 122.176 120.570 0.098 0.000 2.756 346 I HA -0.119 4.051 4.170 -0.001 0.000 0.262 346 I C 1.807 177.985 176.117 0.101 0.000 1.225 346 I CA 0.576 61.947 61.300 0.118 0.000 1.472 346 I CB -0.011 37.980 38.000 -0.015 0.000 1.094 346 I HN 0.177 nan 8.210 nan 0.000 0.454 347 R N 1.503 122.036 120.500 0.056 0.000 2.285 347 R HA 0.032 4.371 4.340 -0.001 0.000 0.213 347 R C 2.256 178.536 176.300 -0.034 0.000 1.068 347 R CA 1.376 57.472 56.100 -0.007 0.000 1.004 347 R CB -0.423 29.864 30.300 -0.022 0.000 0.873 347 R HN 0.717 nan 8.270 nan 0.000 0.467 348 I N -1.655 118.932 120.570 0.029 0.000 3.001 348 I HA 0.003 4.172 4.170 -0.001 0.000 0.268 348 I C 0.129 176.256 176.117 0.017 0.000 1.267 348 I CA 0.425 61.734 61.300 0.015 0.000 1.472 348 I CB -0.056 37.952 38.000 0.013 0.000 1.089 348 I HN -0.108 nan 8.210 nan 0.000 0.468 349 L N 1.170 122.415 121.223 0.037 0.000 2.417 349 L HA 0.255 4.595 4.340 -0.001 0.000 0.268 349 L C 0.940 177.847 176.870 0.061 0.000 1.158 349 L CA 0.003 54.884 54.840 0.069 0.000 0.819 349 L CB 1.319 43.468 42.059 0.150 0.000 1.112 349 L HN 0.279 nan 8.230 nan 0.000 0.458 350 M N 1.470 121.110 119.600 0.066 0.000 2.279 350 M HA 0.326 4.806 4.480 -0.001 0.000 0.299 350 M C 0.041 176.430 176.300 0.148 0.000 0.970 350 M CA 0.155 55.546 55.300 0.152 0.000 1.065 350 M CB 1.125 33.730 32.600 0.008 0.000 1.669 350 M HN 0.692 nan 8.290 nan 0.000 0.582 351 A N 0.653 123.512 122.820 0.065 0.000 2.594 351 A HA 0.720 5.039 4.320 -0.001 0.000 0.291 351 A C -1.312 176.370 177.584 0.164 0.000 1.105 351 A CA -0.932 51.169 52.037 0.106 0.000 0.694 351 A CB 1.255 20.306 19.000 0.086 0.000 1.291 351 A HN 0.090 nan 8.150 nan 0.000 0.410 352 K N 1.206 121.742 120.400 0.227 0.000 2.295 352 K HA 0.432 4.751 4.320 -0.001 0.000 0.270 352 K C 0.732 177.530 176.600 0.331 0.000 1.011 352 K CA 0.233 56.673 56.287 0.254 0.000 0.953 352 K CB 0.316 32.946 32.500 0.216 0.000 0.956 352 K HN 0.798 nan 8.250 nan 0.000 0.477 353 S N 0.172 116.079 115.700 0.345 0.000 2.569 353 S HA 0.219 4.689 4.470 -0.001 0.000 0.274 353 S C 0.243 175.008 174.600 0.276 0.000 1.353 353 S CA -0.839 57.553 58.200 0.320 0.000 1.023 353 S CB 0.510 63.910 63.200 0.333 0.000 0.876 353 S HN 0.586 nan 8.310 nan 0.000 0.540 354 V N 0.354 120.369 119.914 0.167 0.000 2.628 354 V HA 0.766 4.885 4.120 -0.001 0.000 0.306 354 V C -0.451 175.582 176.094 -0.101 0.000 1.045 354 V CA -1.069 61.234 62.300 0.006 0.000 0.905 354 V CB 1.302 33.048 31.823 -0.128 0.000 0.997 354 V HN 1.195 nan 8.190 nan 0.000 0.436 355 K N 4.265 124.561 120.400 -0.173 0.000 2.139 355 K HA 0.624 4.944 4.320 -0.001 0.000 0.243 355 K C -1.725 174.834 176.600 -0.070 0.000 0.983 355 K CA -0.786 55.290 56.287 -0.352 0.000 0.890 355 K CB 2.034 34.163 32.500 -0.617 0.000 1.090 355 K HN 0.840 nan 8.250 nan 0.000 0.445 356 Y N 0.468 120.679 120.300 -0.149 0.000 2.354 356 Y HA 0.289 4.838 4.550 -0.001 0.000 0.330 356 Y C -1.475 174.422 175.900 -0.004 0.000 1.011 356 Y CA -0.384 57.699 58.100 -0.029 0.000 1.099 356 Y CB 2.404 40.895 38.460 0.051 0.000 1.179 356 Y HN 0.745 nan 8.280 nan 0.000 0.442 357 T N 6.098 120.417 114.554 -0.391 0.000 2.824 357 T HA 0.621 4.970 4.350 -0.001 0.000 0.280 357 T C -1.220 173.314 174.700 -0.277 0.000 0.995 357 T CA -0.501 61.459 62.100 -0.235 0.000 1.009 357 T CB 1.074 69.829 68.868 -0.187 0.000 0.955 357 T HN 0.414 nan 8.240 nan 0.000 0.452 358 V N 4.173 124.004 119.914 -0.139 0.000 2.487 358 V HA 0.478 4.598 4.120 -0.001 0.000 0.298 358 V C -0.205 175.663 176.094 -0.378 0.000 1.028 358 V CA -1.061 61.179 62.300 -0.100 0.000 0.860 358 V CB 1.749 33.684 31.823 0.187 0.000 0.991 358 V HN 0.825 nan 8.190 nan 0.000 0.427 359 N N 3.405 121.948 118.700 -0.262 0.000 2.469 359 N HA 0.387 5.126 4.740 -0.001 0.000 0.253 359 N C 0.237 175.653 175.510 -0.157 0.000 0.970 359 N CA -0.556 52.307 53.050 -0.312 0.000 0.940 359 N CB 0.783 39.169 38.487 -0.169 0.000 1.128 359 N HN 0.379 nan 8.380 nan 0.000 0.503 360 F N 2.169 122.149 119.950 0.049 0.000 2.451 360 F HA 0.044 4.570 4.527 -0.001 0.000 0.299 360 F C 1.534 177.327 175.800 -0.011 0.000 1.101 360 F CA 0.090 58.125 58.000 0.059 0.000 1.436 360 F CB -0.273 38.834 39.000 0.179 0.000 1.074 360 F HN 0.443 nan 8.300 nan 0.000 0.553 361 L N -0.267 121.020 121.223 0.107 0.000 2.217 361 L HA -0.088 4.251 4.340 -0.001 0.000 0.211 361 L C 1.919 178.800 176.870 0.019 0.000 1.107 361 L CA 1.618 56.485 54.840 0.045 0.000 0.783 361 L CB -0.736 41.336 42.059 0.023 0.000 0.919 361 L HN 0.143 nan 8.230 nan 0.000 0.442 362 E N -1.516 118.693 120.200 0.016 0.000 2.364 362 E HA 0.282 4.631 4.350 -0.001 0.000 0.203 362 E C 0.782 177.392 176.600 0.017 0.000 0.888 362 E CA 0.256 56.658 56.400 0.003 0.000 0.989 362 E CB 0.237 29.927 29.700 -0.016 0.000 0.985 362 E HN 0.302 nan 8.360 nan 0.000 0.499 363 A N 1.618 124.467 122.820 0.048 0.000 2.445 363 A HA 0.471 4.791 4.320 -0.001 0.000 0.242 363 A C 0.228 177.848 177.584 0.060 0.000 1.075 363 A CA 0.289 52.367 52.037 0.069 0.000 0.777 363 A CB 0.076 19.158 19.000 0.137 0.000 1.013 363 A HN 0.153 nan 8.150 nan 0.000 0.493 364 K N 0.916 121.338 120.400 0.036 0.000 2.118 364 K HA 0.395 4.715 4.320 -0.001 0.000 0.254 364 K C 0.717 177.324 176.600 0.011 0.000 0.961 364 K CA 0.150 56.445 56.287 0.014 0.000 0.876 364 K CB 0.416 32.913 32.500 -0.005 0.000 1.077 364 K HN 0.921 nan 8.250 nan 0.000 0.440 365 E N 0.585 120.796 120.200 0.017 0.000 2.147 365 E HA -0.163 4.186 4.350 -0.001 0.000 0.199 365 E C 1.681 178.202 176.600 -0.132 0.000 1.005 365 E CA 1.902 58.321 56.400 0.033 0.000 0.810 365 E CB -0.137 29.631 29.700 0.114 0.000 0.736 365 E HN 0.825 nan 8.360 nan 0.000 0.460 366 G N -0.192 108.482 108.800 -0.209 0.000 2.985 366 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.209 366 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.209 366 G C 0.680 175.295 174.900 -0.474 0.000 1.165 366 G CA 0.179 44.926 45.100 -0.588 0.000 0.776 366 G HN 0.182 nan 8.290 nan 0.000 0.541 367 D N 0.530 120.804 120.400 -0.210 0.000 2.371 367 D HA 0.012 4.652 4.640 -0.001 0.000 0.221 367 D C 2.023 178.281 176.300 -0.070 0.000 0.986 367 D CA 0.349 54.301 54.000 -0.080 0.000 0.899 367 D CB 0.328 41.139 40.800 0.018 0.000 0.902 367 D HN 0.356 nan 8.370 nan 0.000 0.530 368 L N 0.041 121.175 121.223 -0.149 0.000 2.693 368 L HA 0.102 4.441 4.340 -0.001 0.000 0.235 368 L C 1.415 178.353 176.870 0.112 0.000 1.127 368 L CA -0.011 54.834 54.840 0.008 0.000 0.914 368 L CB 0.068 42.223 42.059 0.160 0.000 1.193 368 L HN -0.003 nan 8.230 nan 0.000 0.502 369 H N 0.307 119.409 119.070 0.054 0.000 2.470 369 H HA 0.147 4.702 4.556 -0.001 0.000 0.289 369 H C 0.755 176.087 175.328 0.007 0.000 1.033 369 H CA 0.469 56.512 56.048 -0.008 0.000 1.331 369 H CB 0.256 30.007 29.762 -0.020 0.000 1.414 369 H HN 0.152 nan 8.280 nan 0.000 0.545 370 R N 0.619 121.185 120.500 0.110 0.000 2.518 370 R HA 0.363 4.702 4.340 -0.001 0.000 0.296 370 R C -1.663 174.626 176.300 -0.018 0.000 1.080 370 R CA -0.384 55.747 56.100 0.053 0.000 0.922 370 R CB 0.586 30.916 30.300 0.050 0.000 1.184 370 R HN -0.032 nan 8.270 nan 0.000 0.445 371 I N 3.195 123.708 120.570 -0.094 0.000 2.390 371 I HA 0.254 4.423 4.170 -0.001 0.000 0.283 371 I C -0.149 175.846 176.117 -0.204 0.000 1.016 371 I CA -0.457 60.696 61.300 -0.245 0.000 1.151 371 I CB 1.805 39.444 38.000 -0.601 0.000 1.293 371 I HN 0.460 nan 8.210 nan 0.000 0.458 372 E N 7.300 127.436 120.200 -0.106 0.000 2.130 372 E HA 0.428 4.777 4.350 -0.001 0.000 0.284 372 E C -0.848 175.721 176.600 -0.053 0.000 1.018 372 E CA -0.471 55.900 56.400 -0.049 0.000 0.817 372 E CB 0.899 30.603 29.700 0.006 0.000 1.078 372 E HN 0.536 nan 8.360 nan 0.000 0.396 373 I N 7.967 128.506 120.570 -0.051 0.000 2.388 373 I HA 0.274 4.443 4.170 -0.001 0.000 0.281 373 I C -2.179 173.993 176.117 0.091 0.000 1.046 373 I CA -2.197 59.121 61.300 0.031 0.000 1.187 373 I CB 1.086 39.099 38.000 0.021 0.000 1.351 373 I HN 0.300 nan 8.210 nan 0.000 0.472 374 P HA 0.304 nan 4.420 nan 0.000 0.279 374 P C -1.074 176.190 177.300 -0.060 0.000 1.239 374 P CA -0.092 62.944 63.100 -0.106 0.000 0.789 374 P CB 0.753 32.406 31.700 -0.079 0.000 0.933 375 F N -0.700 119.165 119.950 -0.142 0.000 2.578 375 F HA 0.739 5.265 4.527 -0.001 0.000 0.311 375 F C -0.668 174.905 175.800 -0.379 0.000 1.094 375 F CA -1.280 56.508 58.000 -0.354 0.000 0.923 375 F CB 2.423 41.119 39.000 -0.507 0.000 1.230 375 F HN 0.062 nan 8.300 nan 0.000 0.450 376 K N 3.543 123.776 120.400 -0.279 0.000 2.656 376 K HA 0.484 4.803 4.320 -0.001 0.000 0.241 376 K C -1.978 174.367 176.600 -0.425 0.000 0.967 376 K CA -0.418 55.716 56.287 -0.255 0.000 0.946 376 K CB 0.989 33.377 32.500 -0.186 0.000 1.164 376 K HN 0.603 nan 8.250 nan 0.000 0.459 377 F N 2.155 122.043 119.950 -0.104 0.000 2.397 377 F HA 0.338 4.865 4.527 -0.001 0.000 0.331 377 F C 0.731 176.312 175.800 -0.365 0.000 1.090 377 F CA -0.425 57.484 58.000 -0.151 0.000 1.065 377 F CB 1.019 39.996 39.000 -0.038 0.000 1.184 377 F HN 0.345 nan 8.300 nan 0.000 0.499 378 H N 4.050 123.272 119.070 0.254 0.000 2.718 378 H HA 0.243 4.798 4.556 -0.001 0.000 0.295 378 H C -0.408 174.989 175.328 0.114 0.000 1.051 378 H CA -0.806 55.328 56.048 0.143 0.000 1.260 378 H CB 0.906 30.722 29.762 0.089 0.000 1.403 378 H HN 0.322 nan 8.280 nan 0.000 0.488 379 M N 4.025 123.720 119.600 0.159 0.000 2.390 379 M HA -0.052 4.427 4.480 -0.001 0.000 0.353 379 M C 1.342 177.665 176.300 0.037 0.000 1.623 379 M CA 0.250 55.602 55.300 0.087 0.000 1.065 379 M CB 0.030 32.665 32.600 0.058 0.000 2.025 379 M HN 0.585 nan 8.290 nan 0.000 0.461 380 L N 3.238 124.448 121.223 -0.022 0.000 2.418 380 L HA 0.007 4.346 4.340 -0.001 0.000 0.218 380 L C 0.654 177.227 176.870 -0.495 0.000 1.125 380 L CA 0.599 55.293 54.840 -0.242 0.000 0.835 380 L CB -0.184 41.693 42.059 -0.303 0.000 0.953 380 L HN 0.615 nan 8.230 nan 0.000 0.454 381 H N -1.633 117.450 119.070 0.023 0.000 2.895 381 H HA 0.378 4.934 4.556 -0.001 0.000 0.373 381 H C -0.727 174.599 175.328 -0.003 0.000 1.174 381 H CA -0.682 55.372 56.048 0.010 0.000 1.144 381 H CB 1.907 31.674 29.762 0.007 0.000 1.793 381 H HN -0.179 nan 8.280 nan 0.000 0.551 382 S N 0.385 116.156 115.700 0.119 0.000 2.541 382 S HA 0.702 5.171 4.470 -0.001 0.000 0.283 382 S C 0.519 175.137 174.600 0.030 0.000 1.196 382 S CA -0.192 58.039 58.200 0.052 0.000 1.062 382 S CB 1.733 64.954 63.200 0.035 0.000 1.009 382 S HN 0.936 nan 8.310 nan 0.000 0.502 383 G N 0.854 109.647 108.800 -0.012 0.000 2.324 383 G HA2 0.349 4.308 3.960 -0.001 0.000 0.293 383 G HA3 0.349 4.308 3.960 -0.001 0.000 0.293 383 G C -2.212 172.618 174.900 -0.117 0.000 1.297 383 G CA -1.010 44.061 45.100 -0.048 0.000 0.853 383 G HN 0.488 nan 8.290 nan 0.000 0.535 384 L N 0.900 122.014 121.223 -0.183 0.000 2.315 384 L HA 0.468 4.807 4.340 -0.001 0.000 0.283 384 L C 0.652 177.131 176.870 -0.652 0.000 1.089 384 L CA -0.223 54.395 54.840 -0.371 0.000 0.833 384 L CB 1.217 43.047 42.059 -0.381 0.000 1.170 384 L HN 0.343 nan 8.230 nan 0.000 0.442 385 V N 5.098 124.711 119.914 -0.503 0.000 2.432 385 V HA 0.072 4.192 4.120 -0.001 0.000 0.271 385 V C 0.654 176.356 176.094 -0.655 0.000 1.046 385 V CA -0.142 61.837 62.300 -0.535 0.000 0.945 385 V CB 0.475 32.133 31.823 -0.276 0.000 0.992 385 V HN 0.754 nan 8.190 nan 0.000 0.471 386 H N 2.829 121.537 119.070 -0.602 0.000 2.586 386 H HA 0.534 5.090 4.556 -0.001 0.000 0.273 386 H C 0.976 175.789 175.328 -0.858 0.000 0.997 386 H CA 0.591 56.340 56.048 -0.500 0.000 1.177 386 H CB 0.820 30.445 29.762 -0.229 0.000 1.471 386 H HN 0.891 nan 8.280 nan 0.000 0.538 387 G N -0.255 107.600 108.800 -1.575 0.000 2.352 387 G HA2 0.132 4.091 3.960 -0.001 0.000 0.283 387 G HA3 0.132 4.091 3.960 -0.001 0.000 0.283 387 G C -1.945 172.227 174.900 -1.213 0.000 1.308 387 G CA -1.070 42.980 45.100 -1.751 0.000 0.892 387 G HN 0.034 nan 8.290 nan 0.000 0.504 388 L N 0.418 121.436 121.223 -0.341 0.000 2.346 388 L HA 0.767 5.107 4.340 -0.001 0.000 0.274 388 L C 0.589 177.615 176.870 0.259 0.000 1.007 388 L CA -0.982 53.803 54.840 -0.093 0.000 0.818 388 L CB 1.926 43.810 42.059 -0.291 0.000 1.284 388 L HN 0.956 nan 8.230 nan 0.000 0.424 389 A N 2.582 125.457 122.820 0.092 0.000 2.301 389 A HA 0.833 5.152 4.320 -0.001 0.000 0.312 389 A C -1.121 176.464 177.584 0.002 0.000 1.182 389 A CA -0.208 51.914 52.037 0.141 0.000 0.826 389 A CB 0.428 19.475 19.000 0.078 0.000 1.134 389 A HN 0.472 nan 8.150 nan 0.000 0.501 390 F N 0.509 120.611 119.950 0.253 0.000 2.546 390 F HA 0.754 5.281 4.527 -0.001 0.000 0.320 390 F C -0.187 175.858 175.800 0.407 0.000 1.076 390 F CA -0.421 57.681 58.000 0.169 0.000 0.928 390 F CB 1.778 40.873 39.000 0.158 0.000 1.189 390 F HN 0.880 nan 8.300 nan 0.000 0.465 391 W N 2.059 123.608 121.300 0.414 0.000 2.989 391 W HA 0.742 5.402 4.660 -0.001 0.000 0.344 391 W C -2.414 174.301 176.519 0.326 0.000 1.233 391 W CA -2.061 55.438 57.345 0.257 0.000 1.187 391 W CB 0.667 30.180 29.460 0.090 0.000 1.443 391 W HN 0.507 nan 8.180 nan 0.000 0.573 392 F N -0.286 119.899 119.950 0.392 0.000 2.664 392 F HA 0.816 5.343 4.527 -0.001 0.000 0.317 392 F C -1.186 174.765 175.800 0.251 0.000 1.108 392 F CA -1.286 56.856 58.000 0.238 0.000 0.957 392 F CB 1.890 40.894 39.000 0.007 0.000 1.365 392 F HN 0.339 nan 8.300 nan 0.000 0.475 393 D N 1.095 121.806 120.400 0.517 0.000 2.732 393 D HA 0.556 5.195 4.640 -0.001 0.000 0.229 393 D C -1.433 175.106 176.300 0.400 0.000 1.152 393 D CA -0.376 53.878 54.000 0.423 0.000 0.854 393 D CB 3.253 44.343 40.800 0.484 0.000 1.590 393 D HN 0.480 nan 8.370 nan 0.000 0.468 394 V N 0.383 120.443 119.914 0.244 0.000 2.960 394 V HA 0.805 4.924 4.120 -0.001 0.000 0.315 394 V C -0.991 174.855 176.094 -0.413 0.000 1.087 394 V CA -0.451 61.812 62.300 -0.063 0.000 0.982 394 V CB 2.012 33.764 31.823 -0.119 0.000 1.039 394 V HN 0.767 nan 8.190 nan 0.000 0.437 395 A N 3.631 125.989 122.820 -0.771 0.000 2.375 395 A HA 0.784 5.104 4.320 -0.001 0.000 0.295 395 A C -1.249 175.759 177.584 -0.960 0.000 1.066 395 A CA -0.375 50.985 52.037 -1.127 0.000 0.722 395 A CB 0.774 18.803 19.000 -1.618 0.000 1.206 395 A HN 0.626 nan 8.150 nan 0.000 0.435 396 F N 3.213 122.777 119.950 -0.644 0.000 2.384 396 F HA 0.346 4.872 4.527 -0.001 0.000 0.359 396 F C 0.284 175.794 175.800 -0.483 0.000 1.143 396 F CA -0.289 57.213 58.000 -0.830 0.000 1.216 396 F CB 0.491 38.717 39.000 -1.290 0.000 1.512 396 F HN 0.384 nan 8.300 nan 0.000 0.573 397 I N 3.182 123.712 120.570 -0.066 0.000 2.311 397 I HA 0.205 4.374 4.170 -0.001 0.000 0.297 397 I C 1.047 177.361 176.117 0.327 0.000 1.131 397 I CA 0.025 61.365 61.300 0.067 0.000 1.289 397 I CB -0.229 37.777 38.000 0.010 0.000 1.446 397 I HN 0.617 nan 8.210 nan 0.000 0.524 398 G N 3.161 112.159 108.800 0.331 0.000 2.522 398 G HA2 0.254 4.213 3.960 -0.001 0.000 0.304 398 G HA3 0.254 4.213 3.960 -0.001 0.000 0.304 398 G C 0.690 175.664 174.900 0.123 0.000 1.210 398 G CA -0.447 44.843 45.100 0.317 0.000 0.960 398 G HN 0.492 nan 8.290 nan 0.000 0.497 399 S N -0.377 115.355 115.700 0.053 0.000 2.370 399 S HA -0.128 4.341 4.470 -0.001 0.000 0.226 399 S C 2.237 176.847 174.600 0.017 0.000 1.033 399 S CA 1.141 59.350 58.200 0.014 0.000 1.011 399 S CB -0.270 62.918 63.200 -0.021 0.000 0.852 399 S HN 0.475 nan 8.310 nan 0.000 0.457 400 I N -0.518 120.058 120.570 0.011 0.000 2.852 400 I HA 0.201 4.370 4.170 -0.001 0.000 0.264 400 I C 0.738 176.872 176.117 0.028 0.000 1.179 400 I CA 0.583 61.882 61.300 -0.002 0.000 1.480 400 I CB 0.173 38.134 38.000 -0.064 0.000 1.111 400 I HN 0.228 nan 8.210 nan 0.000 0.441 401 M N -0.783 118.851 119.600 0.057 0.000 2.569 401 M HA 0.212 4.692 4.480 -0.001 0.000 0.287 401 M C -1.496 174.849 176.300 0.075 0.000 1.130 401 M CA -0.256 55.082 55.300 0.065 0.000 0.885 401 M CB 2.259 34.892 32.600 0.054 0.000 1.759 401 M HN -0.312 nan 8.290 nan 0.000 0.515 402 T N 2.939 117.528 114.554 0.059 0.000 2.743 402 T HA 0.568 4.918 4.350 -0.001 0.000 0.292 402 T C -0.801 173.908 174.700 0.015 0.000 0.972 402 T CA -0.358 61.739 62.100 -0.006 0.000 0.967 402 T CB 0.807 69.664 68.868 -0.019 0.000 0.926 402 T HN 0.366 nan 8.240 nan 0.000 0.459 403 V N 4.289 124.181 119.914 -0.037 0.000 2.472 403 V HA 0.476 4.595 4.120 -0.001 0.000 0.290 403 V C -0.754 175.348 176.094 0.013 0.000 1.037 403 V CA -0.988 61.344 62.300 0.055 0.000 0.908 403 V CB 1.353 33.186 31.823 0.016 0.000 0.985 403 V HN 0.838 nan 8.190 nan 0.000 0.454 404 W N 4.755 126.115 121.300 0.100 0.000 2.478 404 W HA 0.666 5.325 4.660 -0.001 0.000 0.318 404 W C -0.484 176.102 176.519 0.113 0.000 1.062 404 W CA -0.586 56.802 57.345 0.072 0.000 1.210 404 W CB 1.684 31.168 29.460 0.039 0.000 1.325 404 W HN 0.392 nan 8.180 nan 0.000 0.496 405 L N 3.985 125.410 121.223 0.336 0.000 2.276 405 L HA 0.592 4.932 4.340 -0.001 0.000 0.286 405 L C -0.280 176.725 176.870 0.225 0.000 1.024 405 L CA -0.110 54.907 54.840 0.294 0.000 0.826 405 L CB 0.970 43.253 42.059 0.374 0.000 1.211 405 L HN 0.229 nan 8.230 nan 0.000 0.422 406 S N 2.080 117.874 115.700 0.156 0.000 2.475 406 S HA 0.568 5.037 4.470 -0.001 0.000 0.298 406 S C 0.664 175.224 174.600 -0.067 0.000 1.119 406 S CA 0.076 58.313 58.200 0.062 0.000 1.085 406 S CB 1.073 64.290 63.200 0.028 0.000 1.028 406 S HN 0.812 nan 8.310 nan 0.000 0.489 407 T N 1.749 116.186 114.554 -0.195 0.000 3.215 407 T HA 0.557 4.906 4.350 -0.001 0.000 0.271 407 T C 0.468 175.008 174.700 -0.266 0.000 1.012 407 T CA -0.108 61.829 62.100 -0.271 0.000 0.899 407 T CB -0.119 68.418 68.868 -0.552 0.000 1.089 407 T HN 0.700 nan 8.240 nan 0.000 0.552 408 A N 2.599 125.211 122.820 -0.347 0.000 2.425 408 A HA 0.521 4.840 4.320 -0.001 0.000 0.242 408 A C -0.866 176.292 177.584 -0.709 0.000 1.077 408 A CA -1.309 50.246 52.037 -0.802 0.000 0.781 408 A CB 0.174 18.758 19.000 -0.694 0.000 1.020 408 A HN 0.253 nan 8.150 nan 0.000 0.494 409 P HA -0.155 nan 4.420 nan 0.000 0.220 409 P C 1.416 178.426 177.300 -0.482 0.000 1.144 409 P CA 2.106 64.766 63.100 -0.734 0.000 0.800 409 P CB -0.134 31.065 31.700 -0.835 0.000 0.772 410 T N -4.367 109.918 114.554 -0.449 0.000 2.894 410 T HA 0.003 4.352 4.350 -0.001 0.000 0.258 410 T C 0.996 175.566 174.700 -0.217 0.000 1.043 410 T CA 0.192 62.122 62.100 -0.283 0.000 1.141 410 T CB -0.502 68.219 68.868 -0.244 0.000 0.873 410 T HN 0.074 nan 8.240 nan 0.000 0.449 411 E N 2.356 122.418 120.200 -0.229 0.000 2.409 411 E HA 0.196 4.545 4.350 -0.001 0.000 0.257 411 E C -2.286 174.228 176.600 -0.145 0.000 1.150 411 E CA -1.988 54.320 56.400 -0.153 0.000 0.942 411 E CB 0.329 29.950 29.700 -0.133 0.000 0.979 411 E HN 0.126 nan 8.360 nan 0.000 0.447 412 P HA -0.126 nan 4.420 nan 0.000 0.266 412 P C -0.528 176.705 177.300 -0.113 0.000 1.180 412 P CA 0.161 63.212 63.100 -0.082 0.000 0.765 412 P CB 0.259 31.939 31.700 -0.033 0.000 0.806 413 L N 3.255 124.397 121.223 -0.135 0.000 2.453 413 L HA 0.262 4.602 4.340 -0.001 0.000 0.272 413 L C 0.618 177.352 176.870 -0.226 0.000 1.182 413 L CA 0.951 55.662 54.840 -0.215 0.000 0.858 413 L CB -0.044 41.878 42.059 -0.229 0.000 1.120 413 L HN 0.557 nan 8.230 nan 0.000 0.474 414 T N 0.003 114.389 114.554 -0.279 0.000 2.905 414 T HA 0.334 4.683 4.350 -0.001 0.000 0.283 414 T C 0.873 175.274 174.700 -0.497 0.000 1.031 414 T CA 0.256 62.216 62.100 -0.233 0.000 1.002 414 T CB 0.759 69.631 68.868 0.006 0.000 1.200 414 T HN 0.751 nan 8.240 nan 0.000 0.560 415 H N -1.680 117.134 119.070 -0.427 0.000 2.563 415 H HA 0.177 4.733 4.556 -0.001 0.000 0.272 415 H C 0.885 176.099 175.328 -0.192 0.000 1.005 415 H CA 0.258 56.042 56.048 -0.440 0.000 1.171 415 H CB -0.141 29.386 29.762 -0.391 0.000 1.351 415 H HN 0.508 nan 8.280 nan 0.000 0.602 416 W N 0.271 121.371 121.300 -0.333 0.000 3.077 416 W HA 0.123 4.783 4.660 -0.001 0.000 0.266 416 W C -0.053 176.663 176.519 0.329 0.000 1.300 416 W CA 0.274 57.683 57.345 0.105 0.000 1.586 416 W CB -0.317 29.133 29.460 -0.016 0.000 1.103 416 W HN 0.227 nan 8.180 nan 0.000 0.652 417 Y N -0.619 119.791 120.300 0.183 0.000 2.854 417 Y HA -0.401 4.148 4.550 -0.001 0.000 0.466 417 Y C 0.771 176.728 175.900 0.094 0.000 1.170 417 Y CA 1.392 59.522 58.100 0.050 0.000 2.593 417 Y CB -1.566 36.903 38.460 0.016 0.000 1.203 417 Y HN -0.099 nan 8.280 nan 0.000 0.629 418 Q N -1.431 118.559 119.800 0.316 0.000 2.501 418 Q HA 0.728 5.067 4.340 -0.001 0.000 0.288 418 Q C -1.734 174.462 176.000 0.327 0.000 1.051 418 Q CA -0.779 55.223 55.803 0.332 0.000 0.788 418 Q CB 2.902 31.821 28.738 0.300 0.000 1.469 418 Q HN 0.343 nan 8.270 nan 0.000 0.416 419 V N 1.436 121.573 119.914 0.372 0.000 2.448 419 V HA 0.580 4.699 4.120 -0.001 0.000 0.295 419 V C -0.641 175.641 176.094 0.313 0.000 1.025 419 V CA -0.668 61.779 62.300 0.244 0.000 0.859 419 V CB 1.648 33.567 31.823 0.159 0.000 0.988 419 V HN 0.548 nan 8.190 nan 0.000 0.431 420 R N 2.714 123.313 120.500 0.166 0.000 2.514 420 R HA 0.638 4.977 4.340 -0.001 0.000 0.301 420 R C -1.382 175.040 176.300 0.203 0.000 0.962 420 R CA -0.482 55.691 56.100 0.122 0.000 0.882 420 R CB 1.811 31.950 30.300 -0.270 0.000 1.143 420 R HN 0.664 nan 8.270 nan 0.000 0.452 421 C N 4.717 124.234 119.300 0.363 0.000 2.281 421 C HA 0.425 4.885 4.460 -0.001 0.000 0.323 421 C C 0.313 175.484 174.990 0.302 0.000 1.270 421 C CA -0.896 58.304 59.018 0.303 0.000 1.559 421 C CB -0.043 27.901 27.740 0.339 0.000 2.239 421 C HN 0.682 nan 8.230 nan 0.000 0.488 422 L N 3.364 124.758 121.223 0.286 0.000 2.436 422 L HA 0.433 4.772 4.340 -0.001 0.000 0.265 422 L C -0.070 177.077 176.870 0.462 0.000 1.168 422 L CA -0.076 54.959 54.840 0.325 0.000 0.815 422 L CB 0.279 42.533 42.059 0.325 0.000 1.109 422 L HN 0.441 nan 8.230 nan 0.000 0.462 423 F N 0.455 120.633 119.950 0.379 0.000 2.377 423 F HA 0.210 4.736 4.527 -0.001 0.000 0.328 423 F C 1.183 177.216 175.800 0.388 0.000 1.094 423 F CA -0.592 57.585 58.000 0.295 0.000 1.093 423 F CB 0.898 39.994 39.000 0.160 0.000 1.214 423 F HN 0.533 nan 8.300 nan 0.000 0.518 424 Q N 0.056 120.041 119.800 0.309 0.000 2.302 424 Q HA 0.073 4.413 4.340 -0.001 0.000 0.202 424 Q C -0.230 175.885 176.000 0.191 0.000 0.936 424 Q CA 0.629 56.357 55.803 -0.125 0.000 0.886 424 Q CB 0.382 28.834 28.738 -0.477 0.000 0.986 424 Q HN 0.551 nan 8.270 nan 0.000 0.487 425 S N 2.465 118.276 115.700 0.185 0.000 2.448 425 S HA 0.385 4.854 4.470 -0.001 0.000 0.320 425 S C -2.530 172.166 174.600 0.160 0.000 1.071 425 S CA -1.234 57.049 58.200 0.138 0.000 1.113 425 S CB 1.531 64.750 63.200 0.032 0.000 0.972 425 S HN 0.106 nan 8.310 nan 0.000 0.465 426 P HA 0.140 nan 4.420 nan 0.000 0.268 426 P C -1.023 176.261 177.300 -0.027 0.000 1.205 426 P CA -0.470 62.617 63.100 -0.023 0.000 0.771 426 P CB 0.352 31.919 31.700 -0.222 0.000 0.858 427 L N 3.265 124.485 121.223 -0.006 0.000 2.272 427 L HA 0.421 4.760 4.340 -0.001 0.000 0.289 427 L C 0.462 177.283 176.870 -0.080 0.000 1.032 427 L CA -0.531 54.293 54.840 -0.025 0.000 0.810 427 L CB -0.584 41.491 42.059 0.028 0.000 1.205 427 L HN 0.294 nan 8.230 nan 0.000 0.422 428 F N 2.247 122.155 119.950 -0.069 0.000 2.472 428 F HA 0.740 5.266 4.527 -0.001 0.000 0.364 428 F C 0.503 176.279 175.800 -0.041 0.000 1.090 428 F CA -0.553 57.406 58.000 -0.068 0.000 1.188 428 F CB 0.325 39.293 39.000 -0.053 0.000 1.105 428 F HN 0.705 nan 8.300 nan 0.000 0.536 429 A N 3.685 126.481 122.820 -0.041 0.000 2.469 429 A HA 0.867 5.187 4.320 -0.001 0.000 0.299 429 A C -0.520 177.061 177.584 -0.005 0.000 1.098 429 A CA -0.858 51.170 52.037 -0.014 0.000 0.737 429 A CB 1.619 20.614 19.000 -0.008 0.000 1.312 429 A HN 1.227 nan 8.150 nan 0.000 0.414 430 K N 0.545 120.951 120.400 0.010 0.000 2.375 430 K HA 0.806 5.125 4.320 -0.001 0.000 0.249 430 K C -0.202 176.412 176.600 0.024 0.000 0.942 430 K CA -0.311 55.986 56.287 0.016 0.000 0.806 430 K CB 1.977 34.484 32.500 0.013 0.000 1.227 430 K HN 1.079 nan 8.250 nan 0.000 0.430 431 A N 1.189 124.023 122.820 0.022 0.000 2.580 431 A HA 0.375 4.695 4.320 -0.001 0.000 0.244 431 A C 1.261 178.857 177.584 0.020 0.000 1.045 431 A CA 1.187 53.230 52.037 0.010 0.000 0.761 431 A CB -1.298 17.691 19.000 -0.018 0.000 0.962 431 A HN 1.295 nan 8.150 nan 0.000 0.512 432 G N 2.364 111.187 108.800 0.037 0.000 2.561 432 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.203 432 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.203 432 G C 0.039 174.990 174.900 0.086 0.000 1.101 432 G CA 0.178 45.309 45.100 0.051 0.000 0.711 432 G HN 0.821 nan 8.290 nan 0.000 0.511 433 D N 2.202 122.645 120.400 0.071 0.000 2.406 433 D HA 0.448 5.087 4.640 -0.001 0.000 0.234 433 D C 1.020 177.382 176.300 0.103 0.000 1.196 433 D CA 1.375 55.420 54.000 0.075 0.000 0.881 433 D CB 0.736 41.566 40.800 0.050 0.000 1.205 433 D HN 0.631 nan 8.370 nan 0.000 0.453 434 T N -1.196 113.408 114.554 0.083 0.000 2.824 434 T HA 0.507 4.856 4.350 -0.001 0.000 0.280 434 T C -0.166 174.573 174.700 0.066 0.000 0.995 434 T CA -0.997 61.124 62.100 0.036 0.000 1.009 434 T CB 1.027 69.891 68.868 -0.008 0.000 0.955 434 T HN 0.167 nan 8.240 nan 0.000 0.452 435 L N 3.960 125.262 121.223 0.131 0.000 2.283 435 L HA 0.518 4.857 4.340 -0.001 0.000 0.281 435 L C 0.119 177.194 176.870 0.342 0.000 1.033 435 L CA 0.011 54.999 54.840 0.246 0.000 0.848 435 L CB 0.705 42.944 42.059 0.300 0.000 1.226 435 L HN 0.984 nan 8.230 nan 0.000 0.429 436 S N 2.557 118.374 115.700 0.196 0.000 2.593 436 S HA 1.039 5.508 4.470 -0.001 0.000 0.297 436 S C -0.018 174.552 174.600 -0.051 0.000 1.112 436 S CA -0.103 58.134 58.200 0.062 0.000 1.043 436 S CB 2.020 65.188 63.200 -0.055 0.000 1.054 436 S HN 0.950 nan 8.310 nan 0.000 0.516 437 G N 0.481 108.914 108.800 -0.613 0.000 2.325 437 G HA2 0.551 4.510 3.960 -0.001 0.000 0.295 437 G HA3 0.551 4.510 3.960 -0.001 0.000 0.295 437 G C -1.086 172.989 174.900 -1.376 0.000 1.274 437 G CA -0.130 44.482 45.100 -0.813 0.000 0.857 437 G HN 1.448 nan 8.290 nan 0.000 0.499 438 T N -3.033 111.021 114.554 -0.833 0.000 2.909 438 T HA 0.562 4.911 4.350 -0.001 0.000 0.299 438 T C -0.816 173.909 174.700 0.041 0.000 1.073 438 T CA -0.488 61.329 62.100 -0.472 0.000 0.999 438 T CB 1.398 70.143 68.868 -0.206 0.000 1.098 438 T HN 1.567 nan 8.240 nan 0.000 0.477 439 C N 4.134 123.618 119.300 0.307 0.000 2.273 439 C HA 0.805 5.264 4.460 -0.001 0.000 0.328 439 C C -0.510 174.569 174.990 0.148 0.000 1.275 439 C CA -0.655 58.578 59.018 0.358 0.000 1.704 439 C CB -0.918 27.134 27.740 0.519 0.000 2.326 439 C HN 0.907 nan 8.230 nan 0.000 0.517 440 L N 6.953 128.238 121.223 0.104 0.000 2.325 440 L HA 0.710 5.049 4.340 -0.001 0.000 0.281 440 L C -1.013 175.878 176.870 0.036 0.000 1.004 440 L CA -0.258 54.604 54.840 0.037 0.000 0.823 440 L CB 1.376 43.453 42.059 0.029 0.000 1.236 440 L HN 0.628 nan 8.230 nan 0.000 0.415 441 L N 6.637 127.856 121.223 -0.007 0.000 2.280 441 L HA 0.537 4.876 4.340 -0.001 0.000 0.287 441 L C -0.615 176.358 176.870 0.171 0.000 1.023 441 L CA 0.202 55.073 54.840 0.051 0.000 0.819 441 L CB 1.332 43.290 42.059 -0.168 0.000 1.212 441 L HN 0.464 nan 8.230 nan 0.000 0.420 442 I N 3.558 124.237 120.570 0.181 0.000 2.382 442 I HA 0.492 4.661 4.170 -0.001 0.000 0.285 442 I C 0.402 176.485 176.117 -0.055 0.000 1.007 442 I CA -0.646 60.697 61.300 0.072 0.000 1.142 442 I CB 1.692 39.708 38.000 0.027 0.000 1.289 442 I HN 0.659 nan 8.210 nan 0.000 0.453 443 A N 5.536 128.215 122.820 -0.236 0.000 2.540 443 A HA 0.309 4.628 4.320 -0.001 0.000 0.239 443 A C -0.009 177.398 177.584 -0.294 0.000 1.061 443 A CA 0.064 51.771 52.037 -0.549 0.000 0.758 443 A CB -0.187 18.524 19.000 -0.482 0.000 0.991 443 A HN 0.859 nan 8.150 nan 0.000 0.502 444 N N 1.222 119.755 118.700 -0.280 0.000 2.890 444 N HA 0.658 5.398 4.740 -0.001 0.000 0.317 444 N C 0.614 176.032 175.510 -0.153 0.000 1.355 444 N CA -0.185 52.767 53.050 -0.164 0.000 0.803 444 N CB 0.634 39.058 38.487 -0.105 0.000 1.465 444 N HN 0.415 nan 8.380 nan 0.000 0.591 445 K N -1.282 119.053 120.400 -0.109 0.000 2.211 445 K HA 0.082 4.401 4.320 -0.001 0.000 0.203 445 K C 1.872 178.415 176.600 -0.094 0.000 1.050 445 K CA 1.732 57.962 56.287 -0.096 0.000 0.945 445 K CB -1.336 31.122 32.500 -0.070 0.000 0.732 445 K HN 0.788 nan 8.250 nan 0.000 0.451 446 R N 1.270 121.718 120.500 -0.086 0.000 3.081 446 R HA 0.171 4.511 4.340 -0.001 0.000 0.280 446 R C 0.518 176.757 176.300 -0.102 0.000 1.372 446 R CA 0.110 56.164 56.100 -0.076 0.000 1.242 446 R CB -1.117 29.157 30.300 -0.044 0.000 1.316 446 R HN 0.476 nan 8.270 nan 0.000 0.585 447 Q N -0.427 119.287 119.800 -0.144 0.000 2.416 447 Q HA -0.181 4.158 4.340 -0.001 0.000 0.319 447 Q C -0.159 175.784 176.000 -0.096 0.000 1.318 447 Q CA 1.541 57.241 55.803 -0.172 0.000 0.915 447 Q CB -2.226 26.331 28.738 -0.301 0.000 1.184 447 Q HN 0.693 nan 8.270 nan 0.000 0.444 448 S N -1.956 113.686 115.700 -0.096 0.000 3.121 448 S HA 0.788 5.257 4.470 -0.001 0.000 0.324 448 S C -1.746 172.778 174.600 -0.126 0.000 1.192 448 S CA -0.585 57.629 58.200 0.024 0.000 0.937 448 S CB 1.063 64.311 63.200 0.081 0.000 1.336 448 S HN 0.220 nan 8.310 nan 0.000 0.664 449 Y N 1.211 121.524 120.300 0.021 0.000 2.421 449 Y HA 0.369 4.919 4.550 -0.001 0.000 0.339 449 Y C -0.879 175.020 175.900 -0.002 0.000 0.996 449 Y CA -0.928 57.175 58.100 0.003 0.000 1.046 449 Y CB 1.476 39.936 38.460 0.000 0.000 1.226 449 Y HN 0.489 nan 8.280 nan 0.000 0.445 450 D N 4.554 125.018 120.400 0.107 0.000 2.343 450 D HA 0.294 4.933 4.640 -0.001 0.000 0.255 450 D C -0.289 176.071 176.300 0.099 0.000 1.187 450 D CA 0.327 54.373 54.000 0.078 0.000 0.875 450 D CB 1.190 42.011 40.800 0.035 0.000 1.136 450 D HN 0.395 nan 8.370 nan 0.000 0.469 451 I N 1.085 121.705 120.570 0.084 0.000 2.336 451 I HA 0.158 4.328 4.170 -0.001 0.000 0.292 451 I C 0.476 176.650 176.117 0.095 0.000 0.991 451 I CA -0.525 60.822 61.300 0.078 0.000 1.227 451 I CB 1.544 39.571 38.000 0.045 0.000 1.366 451 I HN 0.090 nan 8.210 nan 0.000 0.466 452 S N 7.541 123.304 115.700 0.104 0.000 2.640 452 S HA 0.633 5.103 4.470 -0.001 0.000 0.320 452 S C -0.715 173.979 174.600 0.157 0.000 1.097 452 S CA -0.511 57.753 58.200 0.106 0.000 1.092 452 S CB 0.392 63.632 63.200 0.068 0.000 0.988 452 S HN 0.466 nan 8.310 nan 0.000 0.470 453 I N 5.238 125.925 120.570 0.195 0.000 2.382 453 I HA 0.409 4.578 4.170 -0.001 0.000 0.285 453 I C -0.734 175.478 176.117 0.159 0.000 1.007 453 I CA -0.802 60.668 61.300 0.284 0.000 1.142 453 I CB 1.835 40.115 38.000 0.467 0.000 1.289 453 I HN 0.270 nan 8.210 nan 0.000 0.453 454 V N 5.814 125.805 119.914 0.129 0.000 2.398 454 V HA 0.813 4.933 4.120 -0.001 0.000 0.286 454 V C 0.100 176.220 176.094 0.043 0.000 1.026 454 V CA -0.296 62.008 62.300 0.007 0.000 0.868 454 V CB 1.533 33.334 31.823 -0.036 0.000 0.982 454 V HN 0.831 nan 8.190 nan 0.000 0.443 455 A N 5.214 127.995 122.820 -0.065 0.000 2.520 455 A HA 0.874 5.193 4.320 -0.001 0.000 0.298 455 A C -0.930 176.617 177.584 -0.062 0.000 1.051 455 A CA -0.669 51.386 52.037 0.030 0.000 0.690 455 A CB 2.034 21.086 19.000 0.087 0.000 1.281 455 A HN 0.873 nan 8.150 nan 0.000 0.402 456 Q N 0.508 120.316 119.800 0.015 0.000 2.416 456 Q HA 0.731 5.071 4.340 -0.001 0.000 0.281 456 Q C -1.762 174.260 176.000 0.036 0.000 1.067 456 Q CA -0.974 54.825 55.803 -0.008 0.000 0.809 456 Q CB 2.007 30.729 28.738 -0.028 0.000 1.418 456 Q HN 0.486 nan 8.270 nan 0.000 0.411 457 V N 2.906 122.832 119.914 0.020 0.000 2.385 457 V HA 0.071 4.190 4.120 -0.001 0.000 0.269 457 V C 0.152 176.257 176.094 0.018 0.000 1.043 457 V CA -0.316 62.002 62.300 0.030 0.000 0.906 457 V CB 1.033 32.867 31.823 0.019 0.000 0.995 457 V HN 0.862 nan 8.190 nan 0.000 0.467 458 D N 2.523 122.938 120.400 0.024 0.000 2.178 458 D HA -0.132 4.508 4.640 -0.001 0.000 0.201 458 D C 2.034 178.342 176.300 0.013 0.000 0.980 458 D CA 1.201 55.210 54.000 0.015 0.000 0.842 458 D CB 0.239 41.051 40.800 0.019 0.000 0.948 458 D HN 0.617 nan 8.370 nan 0.000 0.472 459 Q N 0.027 119.838 119.800 0.018 0.000 2.049 459 Q HA -0.079 4.260 4.340 -0.001 0.000 0.198 459 Q C 2.368 178.372 176.000 0.006 0.000 0.971 459 Q CA 1.687 57.498 55.803 0.015 0.000 0.833 459 Q CB -1.241 27.509 28.738 0.019 0.000 0.896 459 Q HN 0.471 nan 8.270 nan 0.000 0.434 460 T N -2.665 111.891 114.554 0.003 0.000 2.851 460 T HA 0.173 4.523 4.350 -0.001 0.000 0.262 460 T C 1.646 176.342 174.700 -0.006 0.000 1.043 460 T CA 1.561 63.659 62.100 -0.003 0.000 1.140 460 T CB -0.203 68.661 68.868 -0.007 0.000 0.872 460 T HN 0.493 nan 8.240 nan 0.000 0.446 461 G N 1.323 110.119 108.800 -0.007 0.000 2.217 461 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.246 461 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.246 461 G C 0.400 175.289 174.900 -0.019 0.000 0.990 461 G CA 0.441 45.534 45.100 -0.012 0.000 0.627 461 G HN 1.456 nan 8.290 nan 0.000 0.522 462 S N 0.690 116.378 115.700 -0.020 0.000 2.549 462 S HA 0.526 4.996 4.470 -0.001 0.000 0.286 462 S C 0.208 174.785 174.600 -0.039 0.000 1.314 462 S CA 0.758 58.941 58.200 -0.028 0.000 1.062 462 S CB 1.236 64.420 63.200 -0.027 0.000 0.865 462 S HN 1.055 nan 8.310 nan 0.000 0.498 463 K N 0.890 121.258 120.400 -0.053 0.000 2.400 463 K HA 0.774 5.094 4.320 -0.001 0.000 0.246 463 K C -0.999 175.531 176.600 -0.117 0.000 0.995 463 K CA -0.922 55.317 56.287 -0.080 0.000 0.840 463 K CB 1.990 34.448 32.500 -0.069 0.000 1.293 463 K HN 0.481 nan 8.250 nan 0.000 0.445 464 S N 0.287 115.868 115.700 -0.197 0.000 2.546 464 S HA 0.474 4.944 4.470 -0.001 0.000 0.272 464 S C -1.727 172.688 174.600 -0.309 0.000 1.140 464 S CA -0.628 57.407 58.200 -0.275 0.000 0.920 464 S CB 1.365 64.304 63.200 -0.434 0.000 1.083 464 S HN 0.728 nan 8.310 nan 0.000 0.476 465 S N 3.476 119.067 115.700 -0.181 0.000 2.594 465 S HA 0.739 5.208 4.470 -0.001 0.000 0.296 465 S C -1.064 173.524 174.600 -0.021 0.000 1.124 465 S CA -0.813 57.329 58.200 -0.097 0.000 1.011 465 S CB 1.470 64.638 63.200 -0.053 0.000 1.016 465 S HN 0.616 nan 8.310 nan 0.000 0.485 466 N N 1.635 120.369 118.700 0.056 0.000 2.284 466 N HA 0.623 5.362 4.740 -0.001 0.000 0.289 466 N C -1.821 173.772 175.510 0.139 0.000 1.179 466 N CA -0.751 52.380 53.050 0.135 0.000 0.774 466 N CB 1.568 40.219 38.487 0.273 0.000 1.548 466 N HN 0.765 nan 8.380 nan 0.000 0.473 467 L N 2.444 123.739 121.223 0.120 0.000 2.349 467 L HA 0.562 4.902 4.340 -0.001 0.000 0.278 467 L C -0.579 176.353 176.870 0.104 0.000 0.996 467 L CA -0.635 54.263 54.840 0.097 0.000 0.825 467 L CB 1.463 43.559 42.059 0.061 0.000 1.243 467 L HN 0.285 nan 8.230 nan 0.000 0.412 468 L N 1.814 123.096 121.223 0.099 0.000 2.319 468 L HA 0.519 4.858 4.340 -0.001 0.000 0.267 468 L C -0.891 176.013 176.870 0.056 0.000 1.011 468 L CA -0.570 54.319 54.840 0.082 0.000 0.818 468 L CB 2.407 44.519 42.059 0.088 0.000 1.316 468 L HN 0.535 nan 8.230 nan 0.000 0.432 469 D N 1.656 122.080 120.400 0.040 0.000 2.464 469 D HA 0.150 4.789 4.640 -0.001 0.000 0.243 469 D C 0.532 176.852 176.300 0.034 0.000 1.104 469 D CA -0.428 53.591 54.000 0.031 0.000 0.883 469 D CB 1.035 41.843 40.800 0.013 0.000 1.050 469 D HN 0.196 nan 8.370 nan 0.000 0.524 470 L N 3.840 125.098 121.223 0.059 0.000 2.376 470 L HA -0.028 4.312 4.340 -0.001 0.000 0.219 470 L C 1.922 178.847 176.870 0.092 0.000 1.133 470 L CA 1.367 56.255 54.840 0.079 0.000 0.816 470 L CB -0.576 41.562 42.059 0.131 0.000 0.933 470 L HN 0.546 nan 8.230 nan 0.000 0.449 471 K N -0.667 119.775 120.400 0.071 0.000 2.288 471 K HA -0.118 4.202 4.320 -0.001 0.000 0.201 471 K C 0.734 177.363 176.600 0.048 0.000 1.048 471 K CA 0.899 57.225 56.287 0.066 0.000 0.956 471 K CB -0.091 32.431 32.500 0.037 0.000 0.746 471 K HN 0.151 nan 8.250 nan 0.000 0.461 472 N N 1.751 120.463 118.700 0.020 0.000 2.800 472 N HA 0.301 5.040 4.740 -0.001 0.000 0.240 472 N C -2.873 172.603 175.510 -0.056 0.000 1.096 472 N CA -2.456 50.589 53.050 -0.007 0.000 0.877 472 N CB 1.336 39.821 38.487 -0.003 0.000 1.138 472 N HN -0.032 nan 8.380 nan 0.000 0.509 473 P HA 0.328 nan 4.420 nan 0.000 0.283 473 P C -1.353 175.726 177.300 -0.367 0.000 1.278 473 P CA -0.546 62.384 63.100 -0.283 0.000 0.834 473 P CB 0.882 32.307 31.700 -0.458 0.000 1.150 474 F N 0.993 120.669 119.950 -0.456 0.000 2.402 474 F HA 0.503 5.029 4.527 -0.001 0.000 0.355 474 F C -0.933 174.635 175.800 -0.388 0.000 1.123 474 F CA -1.026 56.767 58.000 -0.345 0.000 1.021 474 F CB 0.429 39.335 39.000 -0.157 0.000 1.160 474 F HN 0.040 nan 8.300 nan 0.000 0.451 475 F N 6.667 126.284 119.950 -0.555 0.000 2.423 475 F HA 0.339 4.865 4.527 -0.001 0.000 0.356 475 F C 1.410 176.796 175.800 -0.690 0.000 1.170 475 F CA -0.256 57.451 58.000 -0.488 0.000 1.163 475 F CB 0.589 39.399 39.000 -0.316 0.000 1.318 475 F HN 0.555 nan 8.300 nan 0.000 0.569 476 R N 1.843 122.128 120.500 -0.359 0.000 2.299 476 R HA -0.029 4.310 4.340 -0.001 0.000 0.197 476 R C 0.111 176.359 176.300 -0.086 0.000 0.971 476 R CA -0.095 55.866 56.100 -0.232 0.000 1.030 476 R CB 0.030 30.386 30.300 0.094 0.000 0.932 476 R HN 0.566 nan 8.270 nan 0.000 0.477 477 Y N 0.998 121.175 120.300 -0.204 0.000 2.754 477 Y HA -0.018 4.532 4.550 -0.001 0.000 0.349 477 Y C -0.668 175.158 175.900 -0.123 0.000 1.179 477 Y CA 0.884 58.876 58.100 -0.179 0.000 1.538 477 Y CB 0.570 38.793 38.460 -0.395 0.000 1.200 477 Y HN -0.233 nan 8.280 nan 0.000 0.522 478 T N 5.657 119.912 114.554 -0.500 0.000 3.066 478 T HA 0.550 4.899 4.350 -0.001 0.000 0.318 478 T C -0.099 174.299 174.700 -0.504 0.000 0.979 478 T CA 0.274 62.130 62.100 -0.407 0.000 1.025 478 T CB -0.531 68.227 68.868 -0.184 0.000 1.002 478 T HN 1.344 nan 8.240 nan 0.000 0.453 479 G N 2.495 110.955 108.800 -0.566 0.000 2.752 479 G HA2 0.396 4.355 3.960 -0.001 0.000 0.234 479 G HA3 0.396 4.355 3.960 -0.001 0.000 0.234 479 G C 0.017 174.655 174.900 -0.438 0.000 1.367 479 G CA -0.006 44.869 45.100 -0.374 0.000 0.879 479 G HN 1.943 nan 8.290 nan 0.000 0.563 480 T N 0.000 114.451 114.554 -0.172 0.000 3.816 480 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 480 T CA 0.000 nan 62.100 nan 0.000 1.349 480 T CB 0.000 nan 68.868 nan 0.000 0.612 480 T HN 0.000 nan 8.240 nan 0.000 0.658