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 1mvh_1_A DATA FIRST_RESID 193 DATA SEQUENCE KLDSYTHLSF YEKRELFRKK LREIEGPEVT LVNEVDDEPC PSLDFQFISQ DATA SEQUENCE YRLTQGVIPP DPNFQSGCNC SSLGGCDLNN PSRCECLDDL DEPTHFAYDA DATA SEQUENCE QGRVRADTGA VIYECNSFCS CSMECPNRVV QRGRTLPLEI FKTKEKGWGV DATA SEQUENCE RSLRFAPAGT FITCYLGEVI TSAEAAKRDK NYDDDGITYL FDLDMFDDAS DATA SEQUENCE EYTVDAQNYG DVSRFFNHSC SPNIAIYSAV RNHGFRTIYD LAFFAIKDIQ DATA SEQUENCE PLEELTFDYA GAKDFSPVQ 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 193 K HA 0.000 nan 4.320 nan 0.000 0.191 193 K C 0.000 176.596 176.600 -0.007 0.000 0.988 193 K CA 0.000 56.289 56.287 0.003 0.000 0.838 193 K CB 0.000 32.507 32.500 0.011 0.000 1.064 194 L N 3.478 124.692 121.223 -0.016 0.000 2.349 194 L HA 0.182 4.522 4.340 0.000 0.000 0.275 194 L C 0.452 177.304 176.870 -0.030 0.000 1.115 194 L CA -0.497 54.313 54.840 -0.050 0.000 0.820 194 L CB 0.254 42.251 42.059 -0.103 0.000 1.135 194 L HN 0.183 nan 8.230 nan 0.000 0.445 195 D N 0.862 121.250 120.400 -0.020 0.000 2.383 195 D HA 0.039 4.679 4.640 0.000 0.000 0.248 195 D C 1.112 177.431 176.300 0.032 0.000 1.170 195 D CA -0.153 53.850 54.000 0.006 0.000 0.977 195 D CB 1.016 41.830 40.800 0.022 0.000 1.120 195 D HN 0.555 nan 8.370 nan 0.000 0.481 196 S N 0.489 116.210 115.700 0.034 0.000 2.372 196 S HA -0.348 4.123 4.470 0.000 0.000 0.227 196 S C 2.066 176.727 174.600 0.100 0.000 1.044 196 S CA 1.383 59.612 58.200 0.048 0.000 1.050 196 S CB -1.298 61.921 63.200 0.031 0.000 0.901 196 S HN 0.646 nan 8.310 nan 0.000 0.447 197 Y N 2.710 123.012 120.300 0.003 0.000 2.145 197 Y HA -0.138 4.412 4.550 0.000 0.000 0.286 197 Y C 2.718 178.612 175.900 -0.010 0.000 1.145 197 Y CA 2.201 60.306 58.100 0.008 0.000 1.148 197 Y CB -0.944 37.518 38.460 0.003 0.000 0.981 197 Y HN 0.313 nan 8.280 nan 0.000 0.507 198 T N -0.174 114.450 114.554 0.116 0.000 2.746 198 T HA -0.243 4.107 4.350 0.000 0.000 0.267 198 T C 1.823 176.315 174.700 -0.347 0.000 1.039 198 T CA 1.608 63.622 62.100 -0.142 0.000 1.142 198 T CB -0.642 68.089 68.868 -0.228 0.000 0.866 198 T HN 0.584 nan 8.240 nan 0.000 0.444 199 H N 0.742 119.655 119.070 -0.261 0.000 2.352 199 H HA -0.060 4.497 4.556 0.000 0.000 0.299 199 H C 2.313 177.620 175.328 -0.035 0.000 1.097 199 H CA 1.388 57.338 56.048 -0.162 0.000 1.311 199 H CB -0.384 29.325 29.762 -0.089 0.000 1.377 199 H HN 0.239 nan 8.280 nan 0.000 0.504 200 L N 0.533 121.726 121.223 -0.050 0.000 2.109 200 L HA -0.102 4.238 4.340 0.000 0.000 0.207 200 L C 2.914 179.750 176.870 -0.056 0.000 1.086 200 L CA 1.892 56.688 54.840 -0.073 0.000 0.760 200 L CB -1.041 40.975 42.059 -0.072 0.000 0.910 200 L HN 0.210 nan 8.230 nan 0.000 0.437 201 S N -1.105 114.511 115.700 -0.139 0.000 2.368 201 S HA -0.189 4.281 4.470 0.000 0.000 0.225 201 S C 2.020 176.753 174.600 0.223 0.000 1.030 201 S CA 1.326 59.504 58.200 -0.036 0.000 0.999 201 S CB -0.444 62.709 63.200 -0.078 0.000 0.844 201 S HN 0.433 nan 8.310 nan 0.000 0.459 202 F N 0.683 120.602 119.950 -0.052 0.000 2.186 202 F HA 0.068 4.596 4.527 0.001 0.000 0.299 202 F C 2.188 177.964 175.800 -0.040 0.000 1.090 202 F CA 0.374 58.354 58.000 -0.032 0.000 1.307 202 F CB -1.549 37.435 39.000 -0.026 0.000 1.019 202 F HN 0.347 nan 8.300 nan 0.000 0.489 203 Y N 1.184 121.488 120.300 0.006 0.000 2.145 203 Y HA -0.242 4.308 4.550 0.001 0.000 0.286 203 Y C 2.309 178.197 175.900 -0.019 0.000 1.145 203 Y CA 2.130 60.190 58.100 -0.065 0.000 1.148 203 Y CB -0.421 37.938 38.460 -0.167 0.000 0.981 203 Y HN 0.131 nan 8.280 nan 0.000 0.507 204 E N -0.070 120.233 120.200 0.172 0.000 2.150 204 E HA -0.220 4.130 4.350 0.000 0.000 0.193 204 E C 2.128 178.732 176.600 0.008 0.000 0.985 204 E CA 1.125 57.578 56.400 0.088 0.000 0.814 204 E CB -0.123 29.630 29.700 0.088 0.000 0.752 204 E HN 0.419 nan 8.360 nan 0.000 0.466 205 K N 1.283 121.692 120.400 0.014 0.000 2.057 205 K HA -0.143 4.178 4.320 0.000 0.000 0.206 205 K C 2.263 178.848 176.600 -0.026 0.000 1.050 205 K CA 0.929 57.213 56.287 -0.004 0.000 0.935 205 K CB 0.037 32.522 32.500 -0.024 0.000 0.715 205 K HN -0.087 nan 8.250 nan 0.000 0.439 206 R N 0.362 120.813 120.500 -0.082 0.000 2.148 206 R HA -0.095 4.246 4.340 0.000 0.000 0.227 206 R C 1.560 177.810 176.300 -0.082 0.000 1.103 206 R CA 1.249 57.287 56.100 -0.103 0.000 0.983 206 R CB 0.135 30.347 30.300 -0.147 0.000 0.874 206 R HN 0.154 nan 8.270 nan 0.000 0.451 207 E N 0.641 120.750 120.200 -0.152 0.000 2.158 207 E HA -0.113 4.237 4.350 0.000 0.000 0.191 207 E C 1.972 178.550 176.600 -0.037 0.000 0.982 207 E CA 0.607 56.931 56.400 -0.128 0.000 0.823 207 E CB -0.043 29.548 29.700 -0.181 0.000 0.766 207 E HN 0.398 nan 8.360 nan 0.000 0.468 208 L N -0.335 120.881 121.223 -0.011 0.000 2.093 208 L HA -0.124 4.216 4.340 0.000 0.000 0.208 208 L C 2.312 179.183 176.870 0.001 0.000 1.085 208 L CA 0.809 55.645 54.840 -0.008 0.000 0.755 208 L CB -0.274 41.784 42.059 -0.003 0.000 0.904 208 L HN 0.081 nan 8.230 nan 0.000 0.435 209 F N 0.543 120.441 119.950 -0.087 0.000 2.146 209 F HA -0.176 4.351 4.527 0.000 0.000 0.298 209 F C 2.654 178.423 175.800 -0.053 0.000 1.096 209 F CA 1.357 59.315 58.000 -0.071 0.000 1.275 209 F CB -0.024 38.909 39.000 -0.111 0.000 1.008 209 F HN -0.137 nan 8.300 nan 0.000 0.480 210 R N 0.102 120.681 120.500 0.131 0.000 2.148 210 R HA -0.154 4.186 4.340 0.000 0.000 0.227 210 R C 2.258 178.535 176.300 -0.039 0.000 1.103 210 R CA 1.298 57.426 56.100 0.048 0.000 0.983 210 R CB -0.280 30.034 30.300 0.022 0.000 0.874 210 R HN 0.265 nan 8.270 nan 0.000 0.451 211 K N 1.405 121.772 120.400 -0.054 0.000 2.057 211 K HA -0.170 4.150 4.320 0.000 0.000 0.206 211 K C 1.984 178.518 176.600 -0.109 0.000 1.050 211 K CA 1.362 57.606 56.287 -0.071 0.000 0.935 211 K CB 0.057 32.520 32.500 -0.061 0.000 0.715 211 K HN -0.069 nan 8.250 nan 0.000 0.439 212 K N 0.684 120.987 120.400 -0.162 0.000 2.152 212 K HA -0.108 4.213 4.320 0.000 0.000 0.206 212 K C 2.020 178.515 176.600 -0.176 0.000 1.048 212 K CA 1.164 57.332 56.287 -0.198 0.000 0.933 212 K CB 0.014 32.295 32.500 -0.366 0.000 0.721 212 K HN 0.187 nan 8.250 nan 0.000 0.447 213 L N -0.068 121.030 121.223 -0.208 0.000 2.131 213 L HA -0.053 4.288 4.340 0.000 0.000 0.206 213 L C 2.420 179.175 176.870 -0.193 0.000 1.087 213 L CA 0.748 55.442 54.840 -0.244 0.000 0.767 213 L CB -0.270 41.703 42.059 -0.143 0.000 0.917 213 L HN 0.113 nan 8.230 nan 0.000 0.441 214 R N 0.404 120.829 120.500 -0.125 0.000 2.189 214 R HA -0.133 4.208 4.340 0.000 0.000 0.223 214 R C 1.627 177.866 176.300 -0.101 0.000 1.092 214 R CA 0.940 56.982 56.100 -0.096 0.000 0.989 214 R CB -0.094 30.166 30.300 -0.066 0.000 0.876 214 R HN 0.500 nan 8.270 nan 0.000 0.457 215 E N 0.272 120.403 120.200 -0.114 0.000 2.481 215 E HA 0.041 4.391 4.350 0.000 0.000 0.195 215 E C 0.127 176.659 176.600 -0.114 0.000 1.047 215 E CA 0.048 56.389 56.400 -0.097 0.000 0.867 215 E CB 0.224 29.874 29.700 -0.084 0.000 0.858 215 E HN 0.279 nan 8.360 nan 0.000 0.513 216 I N 2.607 123.072 120.570 -0.177 0.000 2.471 216 I HA -0.025 4.146 4.170 0.000 0.000 0.286 216 I C 0.245 176.281 176.117 -0.135 0.000 1.079 216 I CA 0.073 61.250 61.300 -0.205 0.000 1.398 216 I CB 0.602 38.380 38.000 -0.371 0.000 1.403 216 I HN -0.081 nan 8.210 nan 0.000 0.530 217 E N 5.509 125.651 120.200 -0.098 0.000 2.166 217 E HA 0.484 4.835 4.350 0.000 0.000 0.279 217 E C 0.382 176.943 176.600 -0.065 0.000 1.095 217 E CA -0.148 56.211 56.400 -0.068 0.000 0.888 217 E CB 0.689 30.360 29.700 -0.049 0.000 1.041 217 E HN 0.861 nan 8.360 nan 0.000 0.414 218 G N 3.321 112.085 108.800 -0.059 0.000 2.357 218 G HA2 -0.006 3.954 3.960 0.000 0.000 0.289 218 G HA3 -0.006 3.954 3.960 0.000 0.000 0.289 218 G C -2.694 172.178 174.900 -0.047 0.000 1.302 218 G CA -1.271 43.801 45.100 -0.047 0.000 0.936 218 G HN 0.358 nan 8.290 nan 0.000 0.513 219 P HA 0.275 nan 4.420 nan 0.000 0.270 219 P C 0.108 177.381 177.300 -0.044 0.000 1.221 219 P CA -0.021 63.061 63.100 -0.030 0.000 0.788 219 P CB 0.416 32.105 31.700 -0.020 0.000 0.904 220 E N 0.042 120.221 120.200 -0.034 0.000 2.398 220 E HA 0.223 4.573 4.350 0.000 0.000 0.263 220 E C -1.151 175.426 176.600 -0.038 0.000 1.046 220 E CA -0.299 56.078 56.400 -0.040 0.000 0.908 220 E CB 0.378 30.064 29.700 -0.024 0.000 0.963 220 E HN 0.039 nan 8.360 nan 0.000 0.431 221 V N 4.257 124.139 119.914 -0.053 0.000 2.482 221 V HA 0.254 4.375 4.120 0.000 0.000 0.295 221 V C 0.068 176.155 176.094 -0.010 0.000 1.026 221 V CA -0.608 61.669 62.300 -0.037 0.000 0.856 221 V CB 1.545 33.306 31.823 -0.102 0.000 1.001 221 V HN 0.902 nan 8.190 nan 0.000 0.424 222 T N 2.760 117.330 114.554 0.027 0.000 2.948 222 T HA 0.852 5.202 4.350 0.000 0.000 0.285 222 T C -0.859 173.887 174.700 0.076 0.000 1.019 222 T CA -0.797 61.329 62.100 0.043 0.000 1.013 222 T CB 2.043 70.934 68.868 0.039 0.000 1.117 222 T HN 0.422 nan 8.240 nan 0.000 0.533 223 L N 1.320 122.588 121.223 0.075 0.000 2.406 223 L HA 0.776 5.116 4.340 0.000 0.000 0.272 223 L C -1.438 175.487 176.870 0.093 0.000 0.980 223 L CA -0.550 54.332 54.840 0.070 0.000 0.831 223 L CB 1.706 43.785 42.059 0.034 0.000 1.253 223 L HN 0.719 nan 8.230 nan 0.000 0.406 224 V N 4.045 124.064 119.914 0.175 0.000 2.876 224 V HA 0.661 4.781 4.120 0.000 0.000 0.312 224 V C -1.053 175.202 176.094 0.268 0.000 1.085 224 V CA -0.705 61.706 62.300 0.185 0.000 0.945 224 V CB 2.308 34.222 31.823 0.152 0.000 1.017 224 V HN 0.780 nan 8.190 nan 0.000 0.428 225 N N 1.791 120.597 118.700 0.176 0.000 2.621 225 N HA 0.310 5.051 4.740 0.000 0.000 0.271 225 N C -0.133 175.414 175.510 0.061 0.000 1.181 225 N CA -0.311 52.807 53.050 0.112 0.000 0.805 225 N CB 1.677 40.241 38.487 0.128 0.000 1.351 225 N HN 0.733 nan 8.380 nan 0.000 0.539 226 E N 1.277 121.507 120.200 0.050 0.000 2.476 226 E HA 0.144 4.494 4.350 0.000 0.000 0.196 226 E C 0.934 177.541 176.600 0.011 0.000 1.029 226 E CA 0.037 56.459 56.400 0.036 0.000 0.896 226 E CB 1.123 30.845 29.700 0.038 0.000 1.012 226 E HN 0.286 nan 8.360 nan 0.000 0.475 227 V N 1.180 121.081 119.914 -0.023 0.000 2.521 227 V HA -0.022 4.099 4.120 0.000 0.000 0.239 227 V C 0.536 176.604 176.094 -0.043 0.000 1.053 227 V CA 1.618 63.889 62.300 -0.048 0.000 1.073 227 V CB 0.068 31.828 31.823 -0.105 0.000 0.746 227 V HN 0.331 nan 8.190 nan 0.000 0.476 228 D N -1.158 119.208 120.400 -0.058 0.000 2.904 228 D HA 0.220 4.860 4.640 0.000 0.000 0.290 228 D C -0.399 175.920 176.300 0.032 0.000 1.180 228 D CA 0.009 54.000 54.000 -0.016 0.000 1.065 228 D CB 0.182 40.958 40.800 -0.041 0.000 1.386 228 D HN 0.175 nan 8.370 nan 0.000 0.599 229 D N -1.839 118.611 120.400 0.083 0.000 2.349 229 D HA 0.050 4.691 4.640 0.000 0.000 0.214 229 D C -0.077 176.311 176.300 0.147 0.000 1.063 229 D CA -0.293 53.810 54.000 0.171 0.000 0.847 229 D CB -0.130 40.828 40.800 0.263 0.000 0.933 229 D HN 0.467 nan 8.370 nan 0.000 0.513 230 E N 1.251 121.478 120.200 0.044 0.000 2.493 230 E HA -0.010 4.340 4.350 0.000 0.000 0.255 230 E C -1.415 175.198 176.600 0.021 0.000 0.999 230 E CA -1.389 54.997 56.400 -0.022 0.000 0.934 230 E CB 1.026 30.759 29.700 0.054 0.000 0.940 230 E HN -0.034 nan 8.360 nan 0.000 0.473 231 P HA -0.144 nan 4.420 nan 0.000 0.213 231 P C -0.067 177.152 177.300 -0.136 0.000 1.170 231 P CA 1.190 64.193 63.100 -0.160 0.000 0.902 231 P CB 0.064 31.578 31.700 -0.311 0.000 0.789 232 C N -8.770 110.380 119.300 -0.250 0.000 3.233 232 C HA 0.579 5.039 4.460 0.000 0.000 0.358 232 C C -2.978 171.503 174.990 -0.848 0.000 1.461 232 C CA -2.114 56.404 59.018 -0.833 0.000 1.180 232 C CB 0.692 27.825 27.740 -1.013 0.000 1.604 232 C HN -0.083 nan 8.230 nan 0.000 0.437 233 P HA 0.324 nan 4.420 nan 0.000 0.276 233 P C -0.273 176.902 177.300 -0.208 0.000 1.261 233 P CA 0.110 62.752 63.100 -0.763 0.000 0.800 233 P CB 0.512 31.719 31.700 -0.821 0.000 1.066 234 S N 0.066 115.786 115.700 0.033 0.000 2.558 234 S HA 0.008 4.479 4.470 0.000 0.000 0.291 234 S C 1.074 175.871 174.600 0.329 0.000 1.306 234 S CA -0.030 58.251 58.200 0.135 0.000 1.056 234 S CB -0.627 62.645 63.200 0.120 0.000 0.836 234 S HN 0.274 nan 8.310 nan 0.000 0.504 235 L N 2.926 124.288 121.223 0.231 0.000 2.592 235 L HA 0.196 4.536 4.340 0.000 0.000 0.227 235 L C 0.416 177.288 176.870 0.002 0.000 1.127 235 L CA 0.102 55.039 54.840 0.162 0.000 0.884 235 L CB -0.049 42.047 42.059 0.061 0.000 1.065 235 L HN 0.522 nan 8.230 nan 0.000 0.457 236 D N 1.594 122.042 120.400 0.079 0.000 2.767 236 D HA 0.214 4.854 4.640 0.000 0.000 0.231 236 D C -0.348 175.949 176.300 -0.006 0.000 1.105 236 D CA 0.382 54.372 54.000 -0.017 0.000 1.024 236 D CB -0.322 40.473 40.800 -0.008 0.000 1.123 236 D HN 0.129 nan 8.370 nan 0.000 0.470 237 F N -1.736 118.036 119.950 -0.297 0.000 2.741 237 F HA 0.435 4.962 4.527 0.000 0.000 0.311 237 F C -1.755 173.762 175.800 -0.471 0.000 1.149 237 F CA -1.147 56.592 58.000 -0.435 0.000 0.930 237 F CB 1.206 39.932 39.000 -0.457 0.000 1.312 237 F HN -0.363 nan 8.300 nan 0.000 0.450 238 Q N 1.840 121.262 119.800 -0.631 0.000 2.356 238 Q HA 0.435 4.775 4.340 0.000 0.000 0.270 238 Q C -1.622 174.197 176.000 -0.302 0.000 1.058 238 Q CA -0.610 54.847 55.803 -0.576 0.000 0.802 238 Q CB 2.745 31.276 28.738 -0.344 0.000 1.303 238 Q HN 0.684 nan 8.270 nan 0.000 0.444 239 F N 2.691 122.537 119.950 -0.173 0.000 2.429 239 F HA 0.387 4.914 4.527 0.000 0.000 0.348 239 F C 0.972 176.765 175.800 -0.012 0.000 1.109 239 F CA -0.304 57.691 58.000 -0.009 0.000 1.232 239 F CB 0.535 39.510 39.000 -0.043 0.000 1.157 239 F HN 0.373 nan 8.300 nan 0.000 0.564 240 I N -1.291 119.404 120.570 0.208 0.000 3.174 240 I HA 0.588 4.758 4.170 0.000 0.000 0.313 240 I C -0.007 176.139 176.117 0.050 0.000 1.155 240 I CA -0.858 60.505 61.300 0.104 0.000 0.977 240 I CB 2.344 40.397 38.000 0.088 0.000 1.248 240 I HN 0.409 nan 8.210 nan 0.000 0.453 241 S N -0.120 115.581 115.700 0.002 0.000 2.780 241 S HA 0.390 4.860 4.470 0.000 0.000 0.248 241 S C 0.095 174.654 174.600 -0.070 0.000 1.036 241 S CA -0.301 57.880 58.200 -0.032 0.000 1.061 241 S CB 0.146 63.331 63.200 -0.025 0.000 1.037 241 S HN 0.761 nan 8.310 nan 0.000 0.584 242 Q N 0.091 119.847 119.800 -0.073 0.000 2.377 242 Q HA 0.434 4.774 4.340 0.000 0.000 0.279 242 Q C -1.757 174.207 176.000 -0.059 0.000 1.049 242 Q CA -0.830 54.918 55.803 -0.091 0.000 0.825 242 Q CB 1.727 30.440 28.738 -0.042 0.000 1.401 242 Q HN 0.356 nan 8.270 nan 0.000 0.404 243 Y N 1.233 121.500 120.300 -0.055 0.000 2.712 243 Y HA -0.018 4.532 4.550 0.000 0.000 0.333 243 Y C 0.516 176.346 175.900 -0.116 0.000 1.225 243 Y CA 0.730 58.782 58.100 -0.080 0.000 1.499 243 Y CB 0.328 38.742 38.460 -0.076 0.000 1.288 243 Y HN 0.311 nan 8.280 nan 0.000 0.575 244 R N 4.875 125.393 120.500 0.029 0.000 2.215 244 R HA 0.419 4.759 4.340 0.000 0.000 0.336 244 R C -1.356 174.851 176.300 -0.154 0.000 0.996 244 R CA -0.457 55.554 56.100 -0.147 0.000 0.847 244 R CB 0.128 30.196 30.300 -0.388 0.000 1.127 244 R HN 0.718 nan 8.270 nan 0.000 0.465 245 L N 3.953 125.091 121.223 -0.141 0.000 2.395 245 L HA 0.373 4.713 4.340 0.000 0.000 0.269 245 L C 0.785 177.556 176.870 -0.165 0.000 1.133 245 L CA -0.411 54.330 54.840 -0.165 0.000 0.812 245 L CB 1.524 43.498 42.059 -0.141 0.000 1.125 245 L HN 0.778 nan 8.230 nan 0.000 0.452 246 T N -1.106 113.346 114.554 -0.171 0.000 2.841 246 T HA 0.342 4.692 4.350 0.000 0.000 0.276 246 T C -0.336 174.298 174.700 -0.111 0.000 1.003 246 T CA -1.048 60.972 62.100 -0.132 0.000 0.995 246 T CB 0.984 69.783 68.868 -0.115 0.000 1.260 246 T HN 0.500 nan 8.240 nan 0.000 0.581 247 Q N 0.373 120.127 119.800 -0.076 0.000 2.269 247 Q HA 0.372 4.712 4.340 0.000 0.000 0.300 247 Q C 1.353 177.324 176.000 -0.048 0.000 1.070 247 Q CA 1.135 56.906 55.803 -0.053 0.000 0.957 247 Q CB 0.056 28.774 28.738 -0.034 0.000 1.131 247 Q HN 1.217 nan 8.270 nan 0.000 0.377 248 G N 1.363 110.142 108.800 -0.035 0.000 2.258 248 G HA2 -0.265 3.696 3.960 0.000 0.000 0.233 248 G HA3 -0.265 3.696 3.960 0.000 0.000 0.233 248 G C 0.123 175.018 174.900 -0.008 0.000 1.006 248 G CA -0.110 44.986 45.100 -0.007 0.000 0.620 248 G HN 0.505 nan 8.290 nan 0.000 0.511 249 V N 3.227 123.072 119.914 -0.115 0.000 2.427 249 V HA 0.478 4.598 4.120 0.000 0.000 0.268 249 V C 0.976 177.001 176.094 -0.115 0.000 1.046 249 V CA 0.110 62.248 62.300 -0.270 0.000 0.970 249 V CB 0.984 32.486 31.823 -0.534 0.000 1.001 249 V HN 0.601 nan 8.190 nan 0.000 0.476 250 I N 5.402 126.010 120.570 0.063 0.000 2.291 250 I HA 0.528 4.698 4.170 0.000 0.000 0.290 250 I C -2.012 174.162 176.117 0.095 0.000 1.050 250 I CA -1.977 59.368 61.300 0.074 0.000 1.245 250 I CB 1.180 39.241 38.000 0.101 0.000 1.405 250 I HN 0.380 nan 8.210 nan 0.000 0.478 251 P HA 0.323 nan 4.420 nan 0.000 0.272 251 P C -2.572 174.749 177.300 0.035 0.000 1.230 251 P CA -1.329 61.783 63.100 0.022 0.000 0.788 251 P CB -0.157 31.532 31.700 -0.018 0.000 0.949 252 P HA 0.061 nan 4.420 nan 0.000 0.266 252 P C -0.050 177.239 177.300 -0.019 0.000 1.215 252 P CA 0.436 63.551 63.100 0.025 0.000 0.763 252 P CB 0.008 31.790 31.700 0.137 0.000 0.806 253 D N 5.255 125.585 120.400 -0.116 0.000 2.401 253 D HA 0.011 4.651 4.640 0.000 0.000 0.254 253 D C -1.489 174.849 176.300 0.064 0.000 1.192 253 D CA -1.593 52.407 54.000 -0.000 0.000 0.885 253 D CB 0.898 41.768 40.800 0.117 0.000 1.147 253 D HN 0.166 nan 8.370 nan 0.000 0.478 254 P HA -0.083 nan 4.420 nan 0.000 0.223 254 P C 1.055 178.471 177.300 0.195 0.000 1.151 254 P CA 0.583 63.800 63.100 0.195 0.000 0.787 254 P CB 0.257 32.063 31.700 0.177 0.000 0.788 255 N N -0.128 118.544 118.700 -0.048 0.000 2.094 255 N HA -0.169 4.571 4.740 0.000 0.000 0.191 255 N C 0.339 175.532 175.510 -0.529 0.000 1.023 255 N CA 1.141 53.962 53.050 -0.382 0.000 0.857 255 N CB -0.695 37.388 38.487 -0.674 0.000 1.013 255 N HN 0.036 nan 8.380 nan 0.000 0.426 256 F N 0.944 120.862 119.950 -0.054 0.000 2.954 256 F HA 0.362 4.889 4.527 -0.001 0.000 0.300 256 F C 0.232 176.107 175.800 0.125 0.000 1.206 256 F CA -0.277 57.738 58.000 0.026 0.000 1.345 256 F CB -0.256 38.801 39.000 0.094 0.000 1.206 256 F HN -0.040 nan 8.300 nan 0.000 0.537 257 Q N 0.597 120.462 119.800 0.109 0.000 2.274 257 Q HA 0.413 4.753 4.340 0.000 0.000 0.260 257 Q C -0.047 176.011 176.000 0.096 0.000 0.974 257 Q CA -0.815 55.100 55.803 0.187 0.000 0.876 257 Q CB 2.250 31.215 28.738 0.379 0.000 1.297 257 Q HN 0.379 nan 8.270 nan 0.000 0.446 258 S N 0.256 116.057 115.700 0.169 0.000 2.545 258 S HA 0.640 5.111 4.470 0.000 0.000 0.275 258 S C 0.080 174.809 174.600 0.215 0.000 1.299 258 S CA -0.706 57.590 58.200 0.160 0.000 1.048 258 S CB 1.254 64.574 63.200 0.200 0.000 0.938 258 S HN 0.682 nan 8.310 nan 0.000 0.496 259 G N 1.183 110.086 108.800 0.171 0.000 2.675 259 G HA2 0.470 4.430 3.960 0.000 0.000 0.297 259 G HA3 0.470 4.430 3.960 0.000 0.000 0.297 259 G C 0.026 175.013 174.900 0.147 0.000 1.399 259 G CA -0.788 44.438 45.100 0.210 0.000 0.981 259 G HN 1.270 nan 8.290 nan 0.000 0.519 260 C N 2.535 121.923 119.300 0.147 0.000 2.662 260 C HA 0.407 4.867 4.460 0.000 0.000 0.420 260 C C 0.672 175.723 174.990 0.102 0.000 1.314 260 C CA -0.767 58.316 59.018 0.108 0.000 1.963 260 C CB 0.308 28.115 27.740 0.112 0.000 2.686 260 C HN 0.649 nan 8.230 nan 0.000 0.609 261 N N 2.121 120.869 118.700 0.079 0.000 2.282 261 N HA 0.107 4.847 4.740 0.000 0.000 0.240 261 N C 0.654 176.202 175.510 0.063 0.000 1.182 261 N CA 0.111 53.202 53.050 0.069 0.000 0.874 261 N CB 0.472 38.992 38.487 0.055 0.000 1.126 261 N HN 0.965 nan 8.380 nan 0.000 0.516 262 C N 0.563 119.909 119.300 0.076 0.000 2.269 262 C HA 0.325 4.785 4.460 0.000 0.000 0.378 262 C C 1.132 176.164 174.990 0.071 0.000 1.319 262 C CA -1.162 57.900 59.018 0.074 0.000 1.721 262 C CB -2.415 25.382 27.740 0.095 0.000 1.998 262 C HN 0.210 nan 8.230 nan 0.000 0.582 263 S N 0.338 116.075 115.700 0.060 0.000 2.464 263 S HA 0.395 4.865 4.470 0.000 0.000 0.313 263 S C 0.591 175.210 174.600 0.031 0.000 1.078 263 S CA -0.220 58.008 58.200 0.047 0.000 1.096 263 S CB 0.852 64.082 63.200 0.050 0.000 1.032 263 S HN 0.556 nan 8.310 nan 0.000 0.498 264 S N 2.723 118.437 115.700 0.022 0.000 2.396 264 S HA 0.006 4.477 4.470 0.000 0.000 0.204 264 S C 1.398 176.005 174.600 0.011 0.000 1.060 264 S CA 1.082 59.291 58.200 0.016 0.000 1.098 264 S CB -0.475 62.731 63.200 0.010 0.000 1.022 264 S HN 0.707 nan 8.310 nan 0.000 0.413 265 L N 0.331 121.557 121.223 0.005 0.000 2.783 265 L HA 0.496 4.836 4.340 0.000 0.000 0.174 265 L C 1.703 178.573 176.870 0.000 0.000 1.235 265 L CA 1.407 56.249 54.840 0.003 0.000 0.862 265 L CB -1.358 40.702 42.059 0.000 0.000 1.249 265 L HN 0.365 nan 8.230 nan 0.000 0.518 266 G N -0.426 108.370 108.800 -0.007 0.000 2.792 266 G HA2 0.248 4.208 3.960 0.000 0.000 0.147 266 G HA3 0.248 4.208 3.960 0.000 0.000 0.147 266 G C 0.716 175.610 174.900 -0.010 0.000 1.838 266 G CA 0.366 45.459 45.100 -0.012 0.000 0.980 266 G HN 0.646 nan 8.290 nan 0.000 0.436 267 G N -1.588 107.197 108.800 -0.023 0.000 3.056 267 G HA2 0.149 4.109 3.960 0.000 0.000 0.175 267 G HA3 0.149 4.109 3.960 0.000 0.000 0.175 267 G C 0.744 175.637 174.900 -0.012 0.000 1.894 267 G CA 1.107 46.197 45.100 -0.016 0.000 0.910 267 G HN 0.625 nan 8.290 nan 0.000 0.462 268 C N 0.124 119.391 119.300 -0.055 0.000 3.385 268 C HA 0.405 4.865 4.460 0.000 0.000 0.288 268 C C -0.720 174.171 174.990 -0.165 0.000 1.429 268 C CA -0.541 58.458 59.018 -0.033 0.000 1.778 268 C CB -1.283 26.532 27.740 0.125 0.000 2.503 268 C HN 0.672 nan 8.230 nan 0.000 0.646 269 D N 0.561 120.829 120.400 -0.221 0.000 5.864 269 D HA -0.139 4.501 4.640 0.000 0.000 0.244 269 D C 0.396 176.439 176.300 -0.428 0.000 1.511 269 D CA 0.390 54.254 54.000 -0.227 0.000 1.451 269 D CB -0.215 40.525 40.800 -0.099 0.000 0.732 269 D HN 0.347 nan 8.370 nan 0.000 0.394 270 L N 1.563 122.524 121.223 -0.436 0.000 2.700 270 L HA -0.014 4.326 4.340 0.000 0.000 0.240 270 L C 1.657 178.467 176.870 -0.100 0.000 1.162 270 L CA 0.476 55.041 54.840 -0.459 0.000 0.874 270 L CB -0.304 41.621 42.059 -0.224 0.000 1.001 270 L HN 0.413 nan 8.230 nan 0.000 0.447 271 N N -0.137 118.528 118.700 -0.057 0.000 2.236 271 N HA 0.053 4.793 4.740 0.000 0.000 0.196 271 N C 0.103 175.659 175.510 0.076 0.000 1.114 271 N CA 0.149 53.218 53.050 0.031 0.000 0.859 271 N CB 0.385 38.880 38.487 0.012 0.000 0.982 271 N HN 0.374 nan 8.380 nan 0.000 0.493 272 N N 1.573 120.337 118.700 0.108 0.000 2.914 272 N HA 0.193 4.934 4.740 0.000 0.000 0.304 272 N C -2.042 173.638 175.510 0.284 0.000 1.727 272 N CA -1.053 52.089 53.050 0.153 0.000 0.986 272 N CB 1.423 39.976 38.487 0.110 0.000 1.297 272 N HN 0.038 nan 8.380 nan 0.000 0.490 273 P HA -0.087 nan 4.420 nan 0.000 0.223 273 P C 1.053 178.396 177.300 0.073 0.000 1.144 273 P CA 1.167 64.394 63.100 0.212 0.000 0.783 273 P CB 0.223 32.026 31.700 0.171 0.000 0.771 274 S N -2.466 113.282 115.700 0.080 0.000 2.614 274 S HA 0.252 4.722 4.470 0.000 0.000 0.230 274 S C 1.431 176.053 174.600 0.036 0.000 0.952 274 S CA -0.353 57.868 58.200 0.034 0.000 0.949 274 S CB -0.235 62.984 63.200 0.031 0.000 0.786 274 S HN 0.089 nan 8.310 nan 0.000 0.478 275 R N -0.652 119.891 120.500 0.071 0.000 2.287 275 R HA 0.316 4.656 4.340 0.000 0.000 0.197 275 R C 0.136 176.473 176.300 0.061 0.000 0.900 275 R CA -0.002 56.140 56.100 0.070 0.000 1.052 275 R CB 0.125 30.484 30.300 0.099 0.000 1.117 275 R HN 0.385 nan 8.270 nan 0.000 0.568 276 C N 2.026 121.361 119.300 0.058 0.000 2.527 276 C HA 0.119 4.579 4.460 0.000 0.000 0.396 276 C C 1.271 176.212 174.990 -0.082 0.000 1.289 276 C CA -0.294 58.731 59.018 0.012 0.000 2.047 276 C CB 0.435 28.158 27.740 -0.027 0.000 2.568 276 C HN 0.482 nan 8.230 nan 0.000 0.573 277 E N 2.028 122.193 120.200 -0.058 0.000 2.463 277 E HA 0.040 4.390 4.350 0.000 0.000 0.193 277 E C 1.041 177.524 176.600 -0.195 0.000 1.041 277 E CA 0.135 56.479 56.400 -0.093 0.000 0.879 277 E CB 0.065 29.756 29.700 -0.016 0.000 0.997 277 E HN 0.755 nan 8.360 nan 0.000 0.478 278 C N 0.237 119.379 119.300 -0.263 0.000 2.780 278 C HA 0.233 4.693 4.460 0.000 0.000 0.267 278 C C 1.879 176.412 174.990 -0.761 0.000 1.266 278 C CA -0.080 58.606 59.018 -0.554 0.000 1.709 278 C CB -0.374 27.311 27.740 -0.093 0.000 1.975 278 C HN 0.427 nan 8.230 nan 0.000 0.582 279 L N 0.011 120.914 121.223 -0.535 0.000 2.638 279 L HA 0.140 4.480 4.340 0.000 0.000 0.232 279 L C 1.379 177.970 176.870 -0.466 0.000 1.099 279 L CA 0.409 54.929 54.840 -0.533 0.000 0.883 279 L CB -0.454 41.329 42.059 -0.459 0.000 1.136 279 L HN 0.179 nan 8.230 nan 0.000 0.492 280 D N 1.076 121.236 120.400 -0.399 0.000 2.389 280 D HA -0.166 4.474 4.640 0.000 0.000 0.221 280 D C 0.745 176.857 176.300 -0.313 0.000 0.974 280 D CA 1.098 54.928 54.000 -0.285 0.000 0.923 280 D CB -0.029 40.646 40.800 -0.208 0.000 0.892 280 D HN 0.376 nan 8.370 nan 0.000 0.518 281 D N -0.282 119.816 120.400 -0.504 0.000 2.352 281 D HA 0.109 4.749 4.640 0.000 0.000 0.232 281 D C 0.041 176.187 176.300 -0.258 0.000 1.055 281 D CA 0.270 54.000 54.000 -0.450 0.000 0.891 281 D CB 0.285 40.604 40.800 -0.803 0.000 0.897 281 D HN 0.038 nan 8.370 nan 0.000 0.529 282 L N 0.213 121.308 121.223 -0.213 0.000 3.546 282 L HA 0.222 4.562 4.340 0.000 0.000 0.258 282 L C -2.376 174.446 176.870 -0.080 0.000 0.984 282 L CA -0.437 54.346 54.840 -0.094 0.000 1.078 282 L CB 1.806 43.857 42.059 -0.014 0.000 1.801 282 L HN -0.269 nan 8.230 nan 0.000 0.497 283 D N 4.134 124.506 120.400 -0.047 0.000 2.421 283 D HA 0.526 5.166 4.640 0.000 0.000 0.254 283 D C -0.369 175.928 176.300 -0.004 0.000 1.238 283 D CA 0.120 54.102 54.000 -0.029 0.000 0.919 283 D CB 1.352 42.129 40.800 -0.039 0.000 1.152 283 D HN 0.791 nan 8.370 nan 0.000 0.552 284 E N 1.698 121.910 120.200 0.019 0.000 4.069 284 E HA 0.230 4.581 4.350 0.000 0.000 0.186 284 E C -2.167 174.460 176.600 0.044 0.000 1.219 284 E CA -0.456 55.960 56.400 0.025 0.000 0.751 284 E CB 0.438 30.154 29.700 0.027 0.000 2.924 284 E HN 0.235 nan 8.360 nan 0.000 0.552 285 P HA 0.154 nan 4.420 nan 0.000 0.238 285 P C -0.867 176.544 177.300 0.185 0.000 1.794 285 P CA 0.192 63.327 63.100 0.059 0.000 1.088 285 P CB -0.303 31.401 31.700 0.006 0.000 1.923 286 T N 4.680 119.323 114.554 0.149 0.000 2.946 286 T HA 0.156 4.506 4.350 0.000 0.000 0.312 286 T C 0.421 175.314 174.700 0.322 0.000 1.066 286 T CA 0.757 62.960 62.100 0.172 0.000 1.138 286 T CB -0.159 68.748 68.868 0.066 0.000 1.014 286 T HN 0.641 nan 8.240 nan 0.000 0.544 287 H N -0.109 118.964 119.070 0.004 0.000 2.895 287 H HA 0.124 4.680 4.556 0.000 0.000 0.254 287 H C -1.787 173.566 175.328 0.041 0.000 1.361 287 H CA -1.173 54.921 56.048 0.077 0.000 1.396 287 H CB -0.617 29.192 29.762 0.078 0.000 1.848 287 H HN 0.398 nan 8.280 nan 0.000 0.468 288 F N 1.316 121.226 119.950 -0.067 0.000 2.410 288 F HA 0.459 4.987 4.527 0.001 0.000 0.334 288 F C 2.038 177.676 175.800 -0.270 0.000 1.134 288 F CA 0.745 58.664 58.000 -0.134 0.000 1.227 288 F CB 0.935 39.942 39.000 0.011 0.000 1.194 288 F HN 0.829 nan 8.300 nan 0.000 0.571 289 A N 2.466 125.112 122.820 -0.290 0.000 2.019 289 A HA -0.093 4.227 4.320 0.000 0.000 0.219 289 A C 0.014 177.289 177.584 -0.514 0.000 1.164 289 A CA 1.254 52.950 52.037 -0.568 0.000 0.644 289 A CB -0.941 17.487 19.000 -0.954 0.000 0.805 289 A HN 0.634 nan 8.150 nan 0.000 0.449 290 Y N -0.170 120.184 120.300 0.091 0.000 2.528 290 Y HA 0.481 5.031 4.550 0.000 0.000 0.335 290 Y C 0.356 176.309 175.900 0.088 0.000 1.093 290 Y CA -1.422 56.717 58.100 0.066 0.000 1.134 290 Y CB 0.893 39.389 38.460 0.059 0.000 1.253 290 Y HN 0.322 nan 8.280 nan 0.000 0.478 291 D N 0.317 120.857 120.400 0.233 0.000 2.453 291 D HA 0.419 5.059 4.640 0.000 0.000 0.282 291 D C 0.985 177.353 176.300 0.114 0.000 1.222 291 D CA -0.197 53.890 54.000 0.145 0.000 1.079 291 D CB 0.174 41.042 40.800 0.114 0.000 1.128 291 D HN 0.524 nan 8.370 nan 0.000 0.568 292 A N -1.251 121.611 122.820 0.071 0.000 1.970 292 A HA -0.132 4.188 4.320 0.000 0.000 0.216 292 A C 1.920 179.531 177.584 0.045 0.000 1.170 292 A CA 0.775 52.837 52.037 0.042 0.000 0.645 292 A CB -0.686 18.331 19.000 0.028 0.000 0.816 292 A HN 0.445 nan 8.150 nan 0.000 0.447 293 Q N -0.788 119.049 119.800 0.062 0.000 2.500 293 Q HA 0.045 4.385 4.340 0.000 0.000 0.213 293 Q C 1.367 177.405 176.000 0.063 0.000 0.974 293 Q CA 0.982 56.823 55.803 0.063 0.000 0.918 293 Q CB -0.751 28.033 28.738 0.076 0.000 0.980 293 Q HN 1.111 nan 8.270 nan 0.000 0.505 294 G N 0.925 109.765 108.800 0.066 0.000 2.176 294 G HA2 -0.315 3.645 3.960 0.000 0.000 0.253 294 G HA3 -0.315 3.645 3.960 0.000 0.000 0.253 294 G C 0.127 175.089 174.900 0.104 0.000 0.979 294 G CA 0.248 45.361 45.100 0.021 0.000 0.641 294 G HN 0.371 nan 8.290 nan 0.000 0.530 295 R N -0.523 120.079 120.500 0.170 0.000 2.577 295 R HA 0.568 4.908 4.340 0.000 0.000 0.269 295 R C 0.268 176.731 176.300 0.273 0.000 1.084 295 R CA -0.196 56.039 56.100 0.225 0.000 1.163 295 R CB 1.448 31.842 30.300 0.156 0.000 1.100 295 R HN 0.278 nan 8.270 nan 0.000 0.547 296 V N 3.305 123.313 119.914 0.156 0.000 2.389 296 V HA 0.139 4.259 4.120 0.000 0.000 0.264 296 V C 0.128 176.191 176.094 -0.051 0.000 1.049 296 V CA -0.301 61.933 62.300 -0.110 0.000 0.932 296 V CB 0.111 31.446 31.823 -0.812 0.000 1.011 296 V HN 0.578 nan 8.190 nan 0.000 0.475 297 R N 4.754 125.255 120.500 0.002 0.000 2.678 297 R HA 0.059 4.399 4.340 0.000 0.000 0.264 297 R C 1.417 177.753 176.300 0.059 0.000 0.995 297 R CA 0.515 56.650 56.100 0.059 0.000 1.098 297 R CB 0.331 30.702 30.300 0.118 0.000 0.949 297 R HN 0.874 nan 8.270 nan 0.000 0.422 298 A N 2.246 125.104 122.820 0.064 0.000 2.167 298 A HA -0.095 4.225 4.320 0.000 0.000 0.214 298 A C 0.892 178.519 177.584 0.073 0.000 1.151 298 A CA 1.066 53.143 52.037 0.066 0.000 0.735 298 A CB -0.099 18.928 19.000 0.045 0.000 0.802 298 A HN 0.839 nan 8.150 nan 0.000 0.467 299 D N -0.913 119.527 120.400 0.068 0.000 2.340 299 D HA 0.025 4.665 4.640 0.000 0.000 0.217 299 D C -0.136 176.309 176.300 0.240 0.000 1.081 299 D CA 0.240 54.263 54.000 0.038 0.000 0.842 299 D CB -0.434 40.263 40.800 -0.172 0.000 0.934 299 D HN 0.106 nan 8.370 nan 0.000 0.511 300 T N 0.591 115.313 114.554 0.280 0.000 2.845 300 T HA 0.522 4.872 4.350 0.000 0.000 0.288 300 T C 0.790 175.647 174.700 0.261 0.000 0.980 300 T CA -0.431 61.825 62.100 0.261 0.000 1.071 300 T CB 1.848 70.743 68.868 0.044 0.000 0.941 300 T HN 0.179 nan 8.240 nan 0.000 0.487 301 G N 0.898 109.813 108.800 0.192 0.000 2.494 301 G HA2 0.465 4.425 3.960 0.000 0.000 0.270 301 G HA3 0.465 4.425 3.960 0.000 0.000 0.270 301 G C 1.097 176.067 174.900 0.117 0.000 1.423 301 G CA -0.182 45.023 45.100 0.175 0.000 1.055 301 G HN 0.803 nan 8.290 nan 0.000 0.536 302 A N -1.624 121.051 122.820 -0.241 0.000 2.239 302 A HA 0.426 4.747 4.320 0.000 0.000 0.209 302 A C 0.377 177.701 177.584 -0.434 0.000 1.171 302 A CA 0.456 51.972 52.037 -0.867 0.000 0.768 302 A CB -0.239 18.033 19.000 -1.213 0.000 0.790 302 A HN 0.417 nan 8.150 nan 0.000 0.478 303 V N 0.974 120.750 119.914 -0.229 0.000 2.483 303 V HA 0.404 4.525 4.120 0.000 0.000 0.297 303 V C -0.618 175.288 176.094 -0.312 0.000 1.027 303 V CA -0.419 61.721 62.300 -0.267 0.000 0.855 303 V CB 1.571 33.208 31.823 -0.310 0.000 0.995 303 V HN 0.317 nan 8.190 nan 0.000 0.424 304 I N 4.698 125.103 120.570 -0.275 0.000 2.404 304 I HA 0.447 4.617 4.170 0.000 0.000 0.293 304 I C -1.231 174.718 176.117 -0.280 0.000 0.992 304 I CA -0.691 60.459 61.300 -0.251 0.000 1.149 304 I CB 1.731 39.672 38.000 -0.099 0.000 1.315 304 I HN 0.495 nan 8.210 nan 0.000 0.446 305 Y N 4.842 125.137 120.300 -0.008 0.000 2.491 305 Y HA 0.348 4.898 4.550 0.001 0.000 0.334 305 Y C 0.376 176.351 175.900 0.125 0.000 0.969 305 Y CA -0.635 57.509 58.100 0.073 0.000 1.241 305 Y CB 0.617 39.019 38.460 -0.097 0.000 1.105 305 Y HN 0.492 nan 8.280 nan 0.000 0.503 306 E N 1.174 121.577 120.200 0.337 0.000 2.280 306 E HA 0.349 4.699 4.350 0.000 0.000 0.264 306 E C -0.594 176.188 176.600 0.303 0.000 1.064 306 E CA -0.775 55.802 56.400 0.296 0.000 0.900 306 E CB 1.378 31.215 29.700 0.227 0.000 1.123 306 E HN 0.461 nan 8.360 nan 0.000 0.418 307 C N 2.267 121.712 119.300 0.241 0.000 2.601 307 C HA 0.157 4.617 4.460 0.000 0.000 0.409 307 C C 0.764 175.834 174.990 0.134 0.000 1.293 307 C CA -0.607 58.535 59.018 0.207 0.000 2.101 307 C CB -0.651 27.197 27.740 0.181 0.000 2.639 307 C HN 0.605 nan 8.230 nan 0.000 0.592 308 N N 0.889 119.662 118.700 0.122 0.000 2.418 308 N HA 0.161 4.901 4.740 0.000 0.000 0.283 308 N C 1.092 176.579 175.510 -0.039 0.000 1.267 308 N CA -0.071 53.000 53.050 0.035 0.000 0.975 308 N CB 0.557 39.095 38.487 0.084 0.000 1.167 308 N HN 0.766 nan 8.380 nan 0.000 0.581 309 S N -0.815 114.754 115.700 -0.218 0.000 2.522 309 S HA 0.037 4.507 4.470 0.000 0.000 0.227 309 S C 0.958 175.367 174.600 -0.318 0.000 0.986 309 S CA 0.541 58.554 58.200 -0.312 0.000 0.929 309 S CB -0.363 62.546 63.200 -0.486 0.000 0.769 309 S HN 0.418 nan 8.310 nan 0.000 0.529 310 F N 1.585 121.551 119.950 0.027 0.000 2.732 310 F HA 0.422 4.950 4.527 0.002 0.000 0.303 310 F C 1.110 176.934 175.800 0.040 0.000 1.110 310 F CA -1.703 56.313 58.000 0.027 0.000 1.355 310 F CB -0.807 38.208 39.000 0.024 0.000 1.081 310 F HN 0.226 nan 8.300 nan 0.000 0.565 311 C N -0.099 119.299 119.300 0.162 0.000 2.347 311 C HA 0.360 4.820 4.460 0.000 0.000 0.366 311 C C 1.844 176.891 174.990 0.095 0.000 1.241 311 C CA -0.128 58.970 59.018 0.134 0.000 2.360 311 C CB 1.205 29.021 27.740 0.126 0.000 2.290 311 C HN 0.480 nan 8.230 nan 0.000 0.587 312 S N -0.929 114.821 115.700 0.083 0.000 2.540 312 S HA 0.087 4.557 4.470 0.000 0.000 0.218 312 S C 0.422 175.050 174.600 0.047 0.000 0.977 312 S CA -0.326 57.910 58.200 0.061 0.000 0.918 312 S CB -0.844 62.390 63.200 0.057 0.000 0.806 312 S HN 0.879 nan 8.310 nan 0.000 0.496 313 C N 2.823 122.153 119.300 0.051 0.000 2.520 313 C HA 0.817 5.277 4.460 0.000 0.000 0.376 313 C C 1.206 176.211 174.990 0.026 0.000 1.268 313 C CA -0.831 58.211 59.018 0.039 0.000 2.414 313 C CB 0.312 28.082 27.740 0.050 0.000 2.521 313 C HN 0.510 nan 8.230 nan 0.000 0.618 314 S N 2.444 118.153 115.700 0.015 0.000 2.626 314 S HA 0.237 4.707 4.470 0.000 0.000 0.257 314 S C 0.875 175.477 174.600 0.002 0.000 1.288 314 S CA -0.507 57.697 58.200 0.006 0.000 0.980 314 S CB 0.243 63.443 63.200 0.001 0.000 0.975 314 S HN 0.753 nan 8.310 nan 0.000 0.577 315 M N 0.610 120.206 119.600 -0.007 0.000 2.630 315 M HA 0.060 4.540 4.480 0.000 0.000 0.254 315 M C 0.984 177.274 176.300 -0.017 0.000 1.092 315 M CA 0.937 56.229 55.300 -0.013 0.000 1.087 315 M CB -1.284 31.305 32.600 -0.019 0.000 1.453 315 M HN 0.655 nan 8.290 nan 0.000 0.509 316 E N -0.909 119.283 120.200 -0.013 0.000 2.489 316 E HA 0.017 4.368 4.350 0.000 0.000 0.193 316 E C 0.397 176.986 176.600 -0.018 0.000 1.057 316 E CA -0.047 56.342 56.400 -0.018 0.000 0.866 316 E CB -0.636 29.055 29.700 -0.014 0.000 0.916 316 E HN 0.355 nan 8.360 nan 0.000 0.500 317 C N 3.012 122.308 119.300 -0.006 0.000 2.601 317 C HA 0.057 4.518 4.460 0.000 0.000 0.405 317 C C -1.023 173.966 174.990 -0.001 0.000 1.441 317 C CA -1.348 57.672 59.018 0.004 0.000 1.555 317 C CB 0.091 27.852 27.740 0.036 0.000 2.450 317 C HN 0.110 nan 8.230 nan 0.000 0.614 318 P HA -0.119 nan 4.420 nan 0.000 0.223 318 P C 0.674 178.015 177.300 0.068 0.000 1.140 318 P CA 1.417 64.506 63.100 -0.018 0.000 0.783 318 P CB -0.082 31.590 31.700 -0.046 0.000 0.759 319 N N -0.958 117.837 118.700 0.158 0.000 2.320 319 N HA 0.090 4.830 4.740 0.000 0.000 0.237 319 N C 0.331 175.974 175.510 0.223 0.000 1.129 319 N CA -0.017 53.247 53.050 0.357 0.000 0.854 319 N CB -0.186 38.621 38.487 0.533 0.000 1.083 319 N HN -0.095 nan 8.380 nan 0.000 0.504 320 R N -0.633 119.898 120.500 0.052 0.000 2.690 320 R HA 0.227 4.568 4.340 0.000 0.000 0.419 320 R C 0.779 176.998 176.300 -0.135 0.000 1.090 320 R CA -0.050 56.047 56.100 -0.006 0.000 1.064 320 R CB 0.527 30.825 30.300 -0.003 0.000 1.391 320 R HN 0.013 nan 8.270 nan 0.000 0.586 321 V N 0.007 119.743 119.914 -0.297 0.000 2.220 321 V HA -0.281 3.839 4.120 0.000 0.000 0.246 321 V C 2.185 177.986 176.094 -0.489 0.000 1.049 321 V CA 2.016 64.039 62.300 -0.462 0.000 1.003 321 V CB -0.254 31.017 31.823 -0.921 0.000 0.634 321 V HN 0.151 nan 8.190 nan 0.000 0.444 322 V N -0.304 119.295 119.914 -0.524 0.000 2.282 322 V HA -0.393 3.728 4.120 0.000 0.000 0.249 322 V C 2.499 178.341 176.094 -0.419 0.000 1.057 322 V CA 2.420 64.251 62.300 -0.782 0.000 1.032 322 V CB -0.936 30.678 31.823 -0.348 0.000 0.645 322 V HN 0.616 nan 8.190 nan 0.000 0.447 323 Q N -0.546 119.132 119.800 -0.203 0.000 2.181 323 Q HA -0.197 4.143 4.340 0.000 0.000 0.205 323 Q C 2.364 178.309 176.000 -0.092 0.000 0.980 323 Q CA 1.433 57.172 55.803 -0.107 0.000 0.862 323 Q CB -0.251 28.451 28.738 -0.060 0.000 0.905 323 Q HN 0.575 nan 8.270 nan 0.000 0.429 324 R N 0.028 120.459 120.500 -0.115 0.000 2.316 324 R HA 0.050 4.390 4.340 0.000 0.000 0.202 324 R C 0.762 177.057 176.300 -0.008 0.000 1.029 324 R CA 0.390 56.453 56.100 -0.062 0.000 1.018 324 R CB -0.055 30.204 30.300 -0.068 0.000 0.888 324 R HN 0.298 nan 8.270 nan 0.000 0.471 325 G N 1.508 110.319 108.800 0.018 0.000 2.796 325 G HA2 -0.352 3.608 3.960 0.000 0.000 0.226 325 G HA3 -0.352 3.608 3.960 0.000 0.000 0.226 325 G C -0.676 174.423 174.900 0.331 0.000 1.381 325 G CA -0.277 44.947 45.100 0.207 0.000 0.867 325 G HN 0.420 nan 8.290 nan 0.000 0.552 326 R N -0.328 120.307 120.500 0.224 0.000 2.638 326 R HA 0.345 4.685 4.340 0.000 0.000 0.268 326 R C 1.850 178.182 176.300 0.054 0.000 1.006 326 R CA 1.422 57.561 56.100 0.065 0.000 1.088 326 R CB 0.140 30.423 30.300 -0.029 0.000 0.950 326 R HN 1.105 nan 8.270 nan 0.000 0.419 327 T N 0.821 115.393 114.554 0.030 0.000 2.969 327 T HA 0.206 4.556 4.350 0.000 0.000 0.258 327 T C 0.565 175.267 174.700 0.003 0.000 0.962 327 T CA -0.400 61.715 62.100 0.025 0.000 0.903 327 T CB 0.285 69.180 68.868 0.045 0.000 1.177 327 T HN 0.304 nan 8.240 nan 0.000 0.511 328 L N 4.110 125.321 121.223 -0.019 0.000 2.290 328 L HA 0.452 4.792 4.340 0.000 0.000 0.284 328 L C -2.307 174.553 176.870 -0.016 0.000 1.078 328 L CA -2.426 52.401 54.840 -0.022 0.000 0.815 328 L CB 1.090 43.122 42.059 -0.045 0.000 1.162 328 L HN 0.072 nan 8.230 nan 0.000 0.435 329 P HA 0.253 nan 4.420 nan 0.000 0.276 329 P C -1.040 176.265 177.300 0.008 0.000 1.230 329 P CA -0.124 62.974 63.100 -0.003 0.000 0.776 329 P CB 1.282 32.981 31.700 -0.000 0.000 0.888 330 L N 1.719 122.955 121.223 0.021 0.000 2.301 330 L HA 0.600 4.940 4.340 0.000 0.000 0.264 330 L C 0.380 177.294 176.870 0.073 0.000 1.016 330 L CA -0.854 54.021 54.840 0.057 0.000 0.821 330 L CB 2.201 44.322 42.059 0.104 0.000 1.346 330 L HN 0.351 nan 8.230 nan 0.000 0.429 331 E N 1.237 121.507 120.200 0.116 0.000 2.246 331 E HA 0.469 4.819 4.350 0.000 0.000 0.266 331 E C -1.471 175.286 176.600 0.263 0.000 0.880 331 E CA -0.563 55.922 56.400 0.143 0.000 0.762 331 E CB 1.762 31.520 29.700 0.097 0.000 1.180 331 E HN 0.446 nan 8.360 nan 0.000 0.416 332 I N 6.093 126.787 120.570 0.207 0.000 2.371 332 I HA 0.318 4.488 4.170 0.000 0.000 0.290 332 I C -0.280 176.047 176.117 0.349 0.000 1.028 332 I CA -0.395 61.016 61.300 0.185 0.000 1.345 332 I CB 0.211 38.139 38.000 -0.120 0.000 1.407 332 I HN 0.434 nan 8.210 nan 0.000 0.501 333 F N 4.280 124.370 119.950 0.233 0.000 2.643 333 F HA 0.653 5.181 4.527 0.000 0.000 0.314 333 F C -0.858 175.050 175.800 0.181 0.000 1.096 333 F CA -1.504 56.642 58.000 0.242 0.000 0.953 333 F CB 1.115 40.173 39.000 0.098 0.000 1.345 333 F HN 0.085 nan 8.300 nan 0.000 0.468 334 K N 2.330 122.636 120.400 -0.157 0.000 2.285 334 K HA 0.356 4.676 4.320 0.000 0.000 0.286 334 K C -0.279 176.106 176.600 -0.357 0.000 1.072 334 K CA -0.101 55.773 56.287 -0.689 0.000 0.913 334 K CB 0.504 32.499 32.500 -0.841 0.000 1.067 334 K HN 0.866 nan 8.250 nan 0.000 0.479 335 T N 0.738 115.005 114.554 -0.478 0.000 2.849 335 T HA 0.262 4.612 4.350 0.000 0.000 0.284 335 T C 0.973 175.581 174.700 -0.154 0.000 1.004 335 T CA -0.455 61.528 62.100 -0.194 0.000 1.021 335 T CB 1.089 69.830 68.868 -0.211 0.000 1.013 335 T HN 0.563 nan 8.240 nan 0.000 0.527 336 K N 0.450 120.816 120.400 -0.057 0.000 2.007 336 K HA -0.027 4.294 4.320 0.000 0.000 0.206 336 K C 2.269 178.820 176.600 -0.082 0.000 1.047 336 K CA 1.430 57.678 56.287 -0.065 0.000 0.937 336 K CB 0.003 32.489 32.500 -0.023 0.000 0.718 336 K HN 0.706 nan 8.250 nan 0.000 0.438 337 E N 0.125 120.286 120.200 -0.065 0.000 2.364 337 E HA 0.040 4.390 4.350 0.000 0.000 0.196 337 E C 0.003 176.557 176.600 -0.077 0.000 0.990 337 E CA 0.245 56.608 56.400 -0.062 0.000 0.886 337 E CB 0.593 30.271 29.700 -0.037 0.000 0.866 337 E HN 0.146 nan 8.360 nan 0.000 0.493 338 K N 0.039 120.382 120.400 -0.095 0.000 2.210 338 K HA 0.367 4.688 4.320 0.000 0.000 0.236 338 K C 0.735 177.236 176.600 -0.165 0.000 1.016 338 K CA -0.450 55.778 56.287 -0.100 0.000 0.913 338 K CB 1.195 33.649 32.500 -0.078 0.000 1.141 338 K HN -0.045 nan 8.250 nan 0.000 0.462 339 G N 0.544 109.264 108.800 -0.133 0.000 2.792 339 G HA2 -0.057 3.904 3.960 0.000 0.000 0.147 339 G HA3 -0.057 3.904 3.960 0.000 0.000 0.147 339 G C -0.808 173.884 174.900 -0.346 0.000 1.838 339 G CA -0.138 44.846 45.100 -0.194 0.000 0.980 339 G HN 0.519 nan 8.290 nan 0.000 0.436 340 W N -0.510 120.715 121.300 -0.125 0.000 2.381 340 W HA 0.611 5.271 4.660 0.000 0.000 0.329 340 W C 0.550 176.931 176.519 -0.231 0.000 1.157 340 W CA 0.192 57.401 57.345 -0.226 0.000 1.240 340 W CB 1.395 30.759 29.460 -0.160 0.000 1.199 340 W HN 0.621 nan 8.180 nan 0.000 0.579 341 G N -0.153 108.475 108.800 -0.286 0.000 3.022 341 G HA2 0.744 4.704 3.960 0.000 0.000 0.284 341 G HA3 0.744 4.704 3.960 0.000 0.000 0.284 341 G C -1.922 172.980 174.900 0.002 0.000 1.375 341 G CA -0.858 44.122 45.100 -0.199 0.000 0.902 341 G HN 0.307 nan 8.290 nan 0.000 0.538 342 V N 0.259 120.354 119.914 0.302 0.000 2.760 342 V HA 0.701 4.821 4.120 0.000 0.000 0.309 342 V C -0.398 175.953 176.094 0.428 0.000 1.077 342 V CA -0.876 61.699 62.300 0.458 0.000 0.910 342 V CB 1.781 33.948 31.823 0.574 0.000 1.008 342 V HN 1.063 nan 8.190 nan 0.000 0.424 343 R N 1.623 122.338 120.500 0.358 0.000 2.795 343 R HA 0.800 5.140 4.340 0.000 0.000 0.275 343 R C -0.544 175.775 176.300 0.032 0.000 0.981 343 R CA -0.510 55.654 56.100 0.105 0.000 0.917 343 R CB 1.953 32.175 30.300 -0.130 0.000 1.202 343 R HN 0.548 nan 8.270 nan 0.000 0.469 344 S N 0.695 116.380 115.700 -0.024 0.000 2.592 344 S HA 0.258 4.728 4.470 0.000 0.000 0.271 344 S C 0.744 175.332 174.600 -0.021 0.000 1.326 344 S CA -0.748 57.438 58.200 -0.024 0.000 1.024 344 S CB 0.545 63.714 63.200 -0.050 0.000 0.921 344 S HN 0.636 nan 8.310 nan 0.000 0.527 345 L N 2.667 123.887 121.223 -0.006 0.000 2.590 345 L HA 0.348 4.688 4.340 0.000 0.000 0.227 345 L C 1.034 177.913 176.870 0.015 0.000 1.099 345 L CA 0.256 55.095 54.840 -0.002 0.000 0.872 345 L CB 0.097 42.158 42.059 0.004 0.000 1.088 345 L HN 0.500 nan 8.230 nan 0.000 0.479 346 R N -1.032 119.482 120.500 0.023 0.000 2.867 346 R HA 0.320 4.660 4.340 0.000 0.000 0.268 346 R C -1.150 175.201 176.300 0.084 0.000 1.014 346 R CA -0.905 55.232 56.100 0.061 0.000 0.946 346 R CB 2.042 32.374 30.300 0.054 0.000 1.208 346 R HN -0.221 nan 8.270 nan 0.000 0.477 347 F N 1.332 121.280 119.950 -0.003 0.000 2.484 347 F HA 0.429 4.956 4.527 0.001 0.000 0.360 347 F C -0.617 175.190 175.800 0.011 0.000 1.101 347 F CA -0.247 57.755 58.000 0.002 0.000 1.251 347 F CB 0.777 39.780 39.000 0.004 0.000 1.132 347 F HN 0.486 nan 8.300 nan 0.000 0.570 348 A N 7.777 130.109 122.820 -0.813 0.000 2.340 348 A HA 0.615 4.936 4.320 0.000 0.000 0.297 348 A C -2.840 174.246 177.584 -0.831 0.000 1.195 348 A CA -1.886 49.777 52.037 -0.624 0.000 0.769 348 A CB 0.420 19.253 19.000 -0.277 0.000 1.163 348 A HN 0.566 nan 8.150 nan 0.000 0.472 349 P HA 0.236 nan 4.420 nan 0.000 0.267 349 P C 0.335 177.562 177.300 -0.122 0.000 1.200 349 P CA 0.184 63.089 63.100 -0.324 0.000 0.772 349 P CB 0.668 32.352 31.700 -0.025 0.000 0.855 350 A N 2.975 125.774 122.820 -0.035 0.000 2.565 350 A HA 0.364 4.684 4.320 0.000 0.000 0.237 350 A C 1.596 179.228 177.584 0.080 0.000 1.053 350 A CA 0.970 53.026 52.037 0.032 0.000 0.755 350 A CB -1.459 17.572 19.000 0.052 0.000 0.980 350 A HN 0.897 nan 8.150 nan 0.000 0.506 351 G N 1.674 110.555 108.800 0.136 0.000 2.195 351 G HA2 -0.204 3.756 3.960 0.000 0.000 0.246 351 G HA3 -0.204 3.756 3.960 0.000 0.000 0.246 351 G C 0.443 175.534 174.900 0.318 0.000 0.984 351 G CA 0.457 45.665 45.100 0.179 0.000 0.633 351 G HN 1.264 nan 8.290 nan 0.000 0.525 352 T N 1.806 116.509 114.554 0.248 0.000 2.870 352 T HA 0.444 4.794 4.350 0.000 0.000 0.300 352 T C 0.115 174.999 174.700 0.306 0.000 0.989 352 T CA -0.066 62.182 62.100 0.248 0.000 1.139 352 T CB 1.129 70.039 68.868 0.069 0.000 0.920 352 T HN 0.534 nan 8.240 nan 0.000 0.537 353 F N 3.464 123.457 119.950 0.071 0.000 2.518 353 F HA 0.329 4.857 4.527 0.001 0.000 0.359 353 F C 0.607 176.274 175.800 -0.220 0.000 1.118 353 F CA -0.673 57.036 58.000 -0.486 0.000 1.287 353 F CB 0.162 38.831 39.000 -0.552 0.000 1.132 353 F HN 0.540 nan 8.300 nan 0.000 0.587 354 I N 1.444 121.349 120.570 -1.108 0.000 3.345 354 I HA 0.166 4.337 4.170 0.000 0.000 0.258 354 I C 0.445 175.934 176.117 -1.046 0.000 1.134 354 I CA 0.571 61.423 61.300 -0.748 0.000 1.457 354 I CB 0.539 38.374 38.000 -0.275 0.000 1.425 354 I HN 0.686 nan 8.210 nan 0.000 0.461 355 T N -1.343 112.511 114.554 -1.167 0.000 2.669 355 T HA 0.284 4.634 4.350 0.000 0.000 0.305 355 T C -1.837 172.867 174.700 0.006 0.000 1.838 355 T CA -0.688 61.073 62.100 -0.565 0.000 0.978 355 T CB 0.437 69.206 68.868 -0.165 0.000 1.851 355 T HN 0.095 nan 8.240 nan 0.000 0.503 356 C N 1.629 121.031 119.300 0.170 0.000 2.349 356 C HA 0.688 5.148 4.460 0.000 0.000 0.361 356 C C -0.647 174.405 174.990 0.102 0.000 1.189 356 C CA -0.656 58.466 59.018 0.173 0.000 2.155 356 C CB 0.426 28.210 27.740 0.073 0.000 2.336 356 C HN 0.801 nan 8.230 nan 0.000 0.540 357 Y N 2.265 122.512 120.300 -0.089 0.000 2.454 357 Y HA 0.582 5.132 4.550 0.000 0.000 0.345 357 Y C -0.196 175.609 175.900 -0.160 0.000 0.970 357 Y CA -0.023 57.990 58.100 -0.144 0.000 1.204 357 Y CB -0.059 38.148 38.460 -0.421 0.000 1.122 357 Y HN 0.488 nan 8.280 nan 0.000 0.514 358 L N 5.103 126.098 121.223 -0.380 0.000 2.365 358 L HA 0.910 5.250 4.340 0.000 0.000 0.267 358 L C 0.555 177.333 176.870 -0.153 0.000 1.033 358 L CA -0.538 54.146 54.840 -0.259 0.000 0.802 358 L CB 1.579 43.488 42.059 -0.250 0.000 1.267 358 L HN 0.792 nan 8.230 nan 0.000 0.457 359 G N -0.085 108.767 108.800 0.086 0.000 2.336 359 G HA2 0.133 4.094 3.960 0.000 0.000 0.286 359 G HA3 0.133 4.094 3.960 0.000 0.000 0.286 359 G C -1.836 173.143 174.900 0.132 0.000 1.269 359 G CA -0.762 44.397 45.100 0.098 0.000 0.873 359 G HN 0.462 nan 8.290 nan 0.000 0.494 360 E N -0.358 119.886 120.200 0.073 0.000 2.227 360 E HA 0.461 4.812 4.350 0.000 0.000 0.282 360 E C -0.449 176.120 176.600 -0.051 0.000 1.015 360 E CA -0.525 55.859 56.400 -0.028 0.000 0.823 360 E CB 2.384 32.067 29.700 -0.029 0.000 1.081 360 E HN 0.251 nan 8.360 nan 0.000 0.396 361 V N 5.806 125.624 119.914 -0.160 0.000 2.385 361 V HA 0.245 4.366 4.120 0.000 0.000 0.269 361 V C 0.378 176.327 176.094 -0.242 0.000 1.043 361 V CA -0.211 61.929 62.300 -0.268 0.000 0.906 361 V CB -0.325 31.229 31.823 -0.449 0.000 0.995 361 V HN 0.496 nan 8.190 nan 0.000 0.467 362 I N 2.048 122.525 120.570 -0.156 0.000 2.910 362 I HA 0.801 4.971 4.170 0.000 0.000 0.310 362 I C 0.381 176.460 176.117 -0.062 0.000 1.043 362 I CA -0.651 60.585 61.300 -0.107 0.000 1.053 362 I CB 2.434 40.425 38.000 -0.015 0.000 1.242 362 I HN 0.559 nan 8.210 nan 0.000 0.452 363 T N -0.160 114.398 114.554 0.007 0.000 2.910 363 T HA 0.203 4.553 4.350 0.000 0.000 0.293 363 T C 0.882 175.666 174.700 0.141 0.000 1.015 363 T CA -0.476 61.729 62.100 0.175 0.000 1.094 363 T CB 1.366 70.339 68.868 0.175 0.000 0.968 363 T HN 0.649 nan 8.240 nan 0.000 0.521 364 S N 1.500 117.298 115.700 0.162 0.000 2.462 364 S HA -0.089 4.381 4.470 0.000 0.000 0.243 364 S C 2.159 176.809 174.600 0.083 0.000 1.003 364 S CA 0.921 59.184 58.200 0.106 0.000 0.970 364 S CB -0.818 62.432 63.200 0.083 0.000 0.762 364 S HN 0.887 nan 8.310 nan 0.000 0.510 365 A N 1.836 124.705 122.820 0.081 0.000 1.819 365 A HA -0.115 4.206 4.320 0.000 0.000 0.215 365 A C 1.967 179.586 177.584 0.058 0.000 1.226 365 A CA 1.471 53.545 52.037 0.062 0.000 0.608 365 A CB -0.980 18.054 19.000 0.056 0.000 0.877 365 A HN 0.535 nan 8.150 nan 0.000 0.452 366 E N 0.026 120.257 120.200 0.052 0.000 2.233 366 E HA -0.190 4.161 4.350 0.000 0.000 0.199 366 E C 1.945 178.582 176.600 0.062 0.000 1.004 366 E CA 1.344 57.769 56.400 0.042 0.000 0.819 366 E CB -0.318 29.398 29.700 0.026 0.000 0.738 366 E HN 0.514 nan 8.360 nan 0.000 0.478 367 A N 1.281 124.150 122.820 0.082 0.000 1.873 367 A HA -0.211 4.109 4.320 0.000 0.000 0.218 367 A C 2.488 180.155 177.584 0.137 0.000 1.193 367 A CA 2.311 54.419 52.037 0.118 0.000 0.629 367 A CB -1.117 17.948 19.000 0.110 0.000 0.826 367 A HN 0.479 nan 8.150 nan 0.000 0.447 368 A N -0.724 122.157 122.820 0.102 0.000 1.969 368 A HA -0.126 4.195 4.320 0.000 0.000 0.218 368 A C 2.084 179.720 177.584 0.087 0.000 1.169 368 A CA 1.706 53.801 52.037 0.097 0.000 0.635 368 A CB -0.404 18.636 19.000 0.068 0.000 0.810 368 A HN 0.569 nan 8.150 nan 0.000 0.445 369 K N -0.433 120.005 120.400 0.062 0.000 2.063 369 K HA -0.152 4.169 4.320 0.000 0.000 0.208 369 K C 2.255 178.866 176.600 0.017 0.000 1.048 369 K CA 1.605 57.912 56.287 0.034 0.000 0.928 369 K CB -0.199 32.313 32.500 0.020 0.000 0.713 369 K HN 0.439 nan 8.250 nan 0.000 0.442 370 R N 0.751 121.263 120.500 0.019 0.000 2.090 370 R HA -0.092 4.248 4.340 0.000 0.000 0.228 370 R C 1.672 177.942 176.300 -0.050 0.000 1.110 370 R CA 1.363 57.402 56.100 -0.103 0.000 0.973 370 R CB -0.238 30.005 30.300 -0.095 0.000 0.869 370 R HN 0.172 nan 8.270 nan 0.000 0.440 371 D N 0.800 121.369 120.400 0.281 0.000 2.265 371 D HA -0.128 4.513 4.640 0.000 0.000 0.208 371 D C 1.123 177.585 176.300 0.270 0.000 0.977 371 D CA 1.243 55.523 54.000 0.467 0.000 0.871 371 D CB 0.083 41.030 40.800 0.246 0.000 0.925 371 D HN 0.208 nan 8.370 nan 0.000 0.485 372 K N -0.306 120.166 120.400 0.121 0.000 2.426 372 K HA 0.144 4.464 4.320 0.000 0.000 0.193 372 K C 0.889 177.509 176.600 0.033 0.000 1.028 372 K CA 0.185 56.514 56.287 0.070 0.000 1.047 372 K CB 0.458 32.983 32.500 0.042 0.000 0.821 372 K HN 0.063 nan 8.250 nan 0.000 0.513 373 N N -0.030 118.655 118.700 -0.025 0.000 2.294 373 N HA 0.010 4.751 4.740 0.000 0.000 0.186 373 N C -0.439 175.015 175.510 -0.094 0.000 1.107 373 N CA 0.104 53.100 53.050 -0.090 0.000 0.884 373 N CB 0.455 38.841 38.487 -0.169 0.000 1.030 373 N HN 0.111 nan 8.380 nan 0.000 0.482 374 Y N 2.652 122.974 120.300 0.037 0.000 2.697 374 Y HA -0.025 4.525 4.550 0.000 0.000 0.349 374 Y C 1.147 177.067 175.900 0.033 0.000 1.120 374 Y CA 0.003 58.129 58.100 0.042 0.000 1.468 374 Y CB 0.327 38.815 38.460 0.046 0.000 1.182 374 Y HN -0.052 nan 8.280 nan 0.000 0.525 375 D N 1.334 121.822 120.400 0.147 0.000 2.311 375 D HA -0.009 4.631 4.640 0.000 0.000 0.278 375 D C -0.070 176.291 176.300 0.101 0.000 1.189 375 D CA -0.066 53.993 54.000 0.099 0.000 1.117 375 D CB 0.022 40.859 40.800 0.062 0.000 1.168 375 D HN 0.391 nan 8.370 nan 0.000 0.509 376 D N 1.389 121.834 120.400 0.076 0.000 2.848 376 D HA 0.111 4.752 4.640 0.000 0.000 0.232 376 D C -0.829 175.518 176.300 0.079 0.000 1.107 376 D CA 0.237 54.276 54.000 0.065 0.000 1.020 376 D CB -0.792 40.037 40.800 0.049 0.000 1.148 376 D HN 0.061 nan 8.370 nan 0.000 0.453 377 D N -0.602 119.861 120.400 0.106 0.000 2.339 377 D HA 0.200 4.840 4.640 0.000 0.000 0.241 377 D C 1.691 178.029 176.300 0.064 0.000 1.183 377 D CA -0.248 53.827 54.000 0.124 0.000 0.859 377 D CB 1.369 42.305 40.800 0.227 0.000 1.067 377 D HN 0.166 nan 8.370 nan 0.000 0.484 378 G N 2.467 111.297 108.800 0.050 0.000 2.432 378 G HA2 -0.074 3.886 3.960 0.000 0.000 0.219 378 G HA3 -0.074 3.886 3.960 0.000 0.000 0.219 378 G C 0.608 175.488 174.900 -0.034 0.000 1.135 378 G CA 0.394 45.500 45.100 0.010 0.000 0.767 378 G HN 0.500 nan 8.290 nan 0.000 0.550 379 I N 0.726 121.267 120.570 -0.048 0.000 2.534 379 I HA 0.255 4.425 4.170 0.000 0.000 0.288 379 I C -0.761 175.259 176.117 -0.161 0.000 1.077 379 I CA -0.723 60.470 61.300 -0.179 0.000 1.051 379 I CB 2.633 40.415 38.000 -0.363 0.000 1.234 379 I HN -0.051 nan 8.210 nan 0.000 0.425 380 T N 1.665 116.111 114.554 -0.179 0.000 3.042 380 T HA 0.360 4.710 4.350 0.000 0.000 0.356 380 T C -0.308 174.379 174.700 -0.020 0.000 1.233 380 T CA -0.575 61.437 62.100 -0.148 0.000 1.038 380 T CB -0.261 68.300 68.868 -0.511 0.000 1.089 380 T HN 0.288 nan 8.240 nan 0.000 0.531 381 Y N 3.631 123.994 120.300 0.105 0.000 3.040 381 Y HA 0.250 4.800 4.550 0.000 0.000 0.356 381 Y C 0.479 176.523 175.900 0.240 0.000 1.096 381 Y CA -0.765 57.464 58.100 0.215 0.000 2.058 381 Y CB -1.132 37.455 38.460 0.213 0.000 2.215 381 Y HN 0.517 nan 8.280 nan 0.000 0.404 382 L N 0.990 122.354 121.223 0.235 0.000 2.317 382 L HA 0.499 4.840 4.340 0.000 0.000 0.281 382 L C -0.772 176.154 176.870 0.093 0.000 1.024 382 L CA -0.627 54.317 54.840 0.173 0.000 0.810 382 L CB 1.437 43.524 42.059 0.046 0.000 1.240 382 L HN 0.151 nan 8.230 nan 0.000 0.427 383 F N 1.631 121.555 119.950 -0.043 0.000 2.716 383 F HA 0.276 4.803 4.527 0.000 0.000 0.354 383 F C -0.247 175.479 175.800 -0.124 0.000 1.168 383 F CA -0.866 57.028 58.000 -0.178 0.000 1.045 383 F CB 1.359 40.139 39.000 -0.367 0.000 1.311 383 F HN 0.415 nan 8.300 nan 0.000 0.477 384 D N 5.520 125.873 120.400 -0.078 0.000 2.390 384 D HA 0.156 4.796 4.640 0.000 0.000 0.249 384 D C 0.213 176.535 176.300 0.036 0.000 1.144 384 D CA 0.212 54.213 54.000 0.002 0.000 0.880 384 D CB 1.868 42.669 40.800 0.000 0.000 1.182 384 D HN 0.484 nan 8.370 nan 0.000 0.451 385 L N 2.756 124.021 121.223 0.071 0.000 2.598 385 L HA 0.097 4.437 4.340 0.000 0.000 0.241 385 L C 0.340 177.371 176.870 0.267 0.000 1.244 385 L CA -0.229 54.673 54.840 0.103 0.000 1.198 385 L CB -0.281 41.730 42.059 -0.079 0.000 1.448 385 L HN 0.271 nan 8.230 nan 0.000 0.406 386 D N -1.123 119.423 120.400 0.244 0.000 2.670 386 D HA -0.002 4.638 4.640 0.000 0.000 0.255 386 D C 1.466 177.837 176.300 0.119 0.000 1.286 386 D CA -0.309 53.804 54.000 0.187 0.000 0.830 386 D CB 0.448 41.315 40.800 0.112 0.000 1.065 386 D HN 0.081 nan 8.370 nan 0.000 0.486 387 M N -0.225 119.434 119.600 0.098 0.000 2.358 387 M HA 0.068 4.548 4.480 0.000 0.000 0.264 387 M C -0.325 175.512 176.300 -0.772 0.000 1.064 387 M CA 1.064 56.109 55.300 -0.424 0.000 1.093 387 M CB -0.378 31.693 32.600 -0.881 0.000 1.401 387 M HN 0.136 nan 8.290 nan 0.000 0.440 388 F N -0.915 119.035 119.950 -0.001 0.000 3.162 388 F HA 0.196 4.724 4.527 0.001 0.000 0.171 388 F C 0.432 176.236 175.800 0.007 0.000 1.616 388 F CA -1.303 56.687 58.000 -0.018 0.000 0.939 388 F CB -1.048 37.934 39.000 -0.029 0.000 1.924 388 F HN -0.029 nan 8.300 nan 0.000 0.267 389 D N -0.077 120.477 120.400 0.256 0.000 2.472 389 D HA 0.050 4.690 4.640 0.000 0.000 0.237 389 D C -0.454 175.896 176.300 0.084 0.000 1.141 389 D CA 0.141 54.210 54.000 0.115 0.000 0.875 389 D CB 0.540 41.382 40.800 0.069 0.000 1.192 389 D HN 0.488 nan 8.370 nan 0.000 0.450 390 D N 0.435 120.859 120.400 0.040 0.000 2.388 390 D HA 0.230 4.870 4.640 0.000 0.000 0.221 390 D C 1.450 177.741 176.300 -0.015 0.000 1.133 390 D CA 0.130 54.142 54.000 0.021 0.000 0.831 390 D CB 0.059 40.871 40.800 0.020 0.000 0.962 390 D HN 0.454 nan 8.370 nan 0.000 0.502 391 A N -0.107 122.695 122.820 -0.030 0.000 1.898 391 A HA 0.050 4.370 4.320 0.000 0.000 0.214 391 A C 2.427 179.931 177.584 -0.134 0.000 1.183 391 A CA 1.666 53.668 52.037 -0.059 0.000 0.622 391 A CB -1.019 nan 19.000 nan 0.000 0.824 391 A HN 0.322 nan 8.150 nan 0.000 0.444 392 S N -1.052 114.517 115.700 -0.217 0.000 2.368 392 S HA 0.171 4.642 4.470 0.000 0.000 0.225 392 S C 1.302 175.581 174.600 -0.534 0.000 1.030 392 S CA 2.970 60.841 58.200 -0.547 0.000 0.999 392 S CB -0.780 62.033 63.200 -0.646 0.000 0.844 392 S HN 1.921 nan 8.310 nan 0.000 0.459 393 E N -0.820 119.247 120.200 -0.222 0.000 2.252 393 E HA -0.188 4.162 4.350 0.000 0.000 0.218 393 E C -0.227 176.420 176.600 0.079 0.000 1.253 393 E CA 1.043 57.413 56.400 -0.050 0.000 0.705 393 E CB -2.947 26.743 29.700 -0.017 0.000 1.172 393 E HN 0.801 nan 8.360 nan 0.000 0.369 394 Y N -0.712 119.598 120.300 0.016 0.000 2.361 394 Y HA 0.624 5.174 4.550 0.000 0.000 0.332 394 Y C 1.237 177.121 175.900 -0.028 0.000 1.101 394 Y CA -0.824 57.264 58.100 -0.021 0.000 1.137 394 Y CB 2.236 40.662 38.460 -0.057 0.000 1.207 394 Y HN 0.297 nan 8.280 nan 0.000 0.463 395 T N 2.498 117.133 114.554 0.134 0.000 2.900 395 T HA 0.380 4.731 4.350 0.000 0.000 0.295 395 T C -0.987 173.735 174.700 0.038 0.000 1.044 395 T CA -0.659 61.488 62.100 0.078 0.000 0.995 395 T CB 1.728 70.652 68.868 0.095 0.000 1.072 395 T HN 0.236 nan 8.240 nan 0.000 0.473 396 V N 3.112 123.082 119.914 0.092 0.000 2.370 396 V HA 0.419 4.540 4.120 0.000 0.000 0.279 396 V C -0.292 175.959 176.094 0.260 0.000 1.029 396 V CA -0.612 61.774 62.300 0.144 0.000 0.870 396 V CB 1.444 33.418 31.823 0.253 0.000 0.984 396 V HN 0.792 nan 8.190 nan 0.000 0.451 397 D N 4.032 124.558 120.400 0.210 0.000 2.344 397 D HA 0.574 5.214 4.640 0.000 0.000 0.239 397 D C 0.275 176.688 176.300 0.188 0.000 1.064 397 D CA -0.451 53.694 54.000 0.241 0.000 0.829 397 D CB 2.224 43.135 40.800 0.186 0.000 1.129 397 D HN 0.560 nan 8.370 nan 0.000 0.506 398 A N 3.747 126.679 122.820 0.187 0.000 2.500 398 A HA 0.050 4.370 4.320 0.000 0.000 0.267 398 A C 1.516 178.862 177.584 -0.396 0.000 1.290 398 A CA -0.076 51.910 52.037 -0.085 0.000 0.928 398 A CB 0.113 18.989 19.000 -0.205 0.000 1.066 398 A HN 0.541 nan 8.150 nan 0.000 0.516 399 Q N 0.964 120.601 119.800 -0.272 0.000 2.096 399 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 399 Q C 1.183 176.980 176.000 -0.338 0.000 0.982 399 Q CA 2.400 57.956 55.803 -0.412 0.000 0.850 399 Q CB -0.041 28.662 28.738 -0.059 0.000 0.901 399 Q HN 0.605 nan 8.270 nan 0.000 0.422 400 N N -2.060 116.533 118.700 -0.179 0.000 2.257 400 N HA 0.105 4.845 4.740 0.000 0.000 0.200 400 N C -0.879 174.351 175.510 -0.467 0.000 1.163 400 N CA 0.215 53.099 53.050 -0.277 0.000 0.891 400 N CB 0.917 39.245 38.487 -0.265 0.000 1.067 400 N HN 0.149 nan 8.380 nan 0.000 0.497 401 Y N -0.486 119.749 120.300 -0.108 0.000 2.504 401 Y HA 0.662 5.212 4.550 0.001 0.000 0.344 401 Y C 0.606 176.419 175.900 -0.145 0.000 1.023 401 Y CA -0.936 57.112 58.100 -0.086 0.000 1.020 401 Y CB 2.531 40.953 38.460 -0.063 0.000 1.282 401 Y HN -0.027 nan 8.280 nan 0.000 0.454 402 G N 0.948 109.754 108.800 0.011 0.000 2.321 402 G HA2 0.348 4.308 3.960 0.000 0.000 0.296 402 G HA3 0.348 4.308 3.960 0.000 0.000 0.296 402 G C -2.253 172.633 174.900 -0.024 0.000 1.287 402 G CA -0.636 44.377 45.100 -0.144 0.000 0.846 402 G HN 0.429 nan 8.290 nan 0.000 0.508 403 D N -1.883 118.446 120.400 -0.119 0.000 2.621 403 D HA 0.550 5.191 4.640 0.000 0.000 0.255 403 D C 1.918 178.280 176.300 0.103 0.000 1.122 403 D CA -0.285 53.760 54.000 0.076 0.000 1.096 403 D CB 1.954 42.697 40.800 -0.094 0.000 1.282 403 D HN 0.236 nan 8.370 nan 0.000 0.619 404 V N 0.654 120.663 119.914 0.158 0.000 2.380 404 V HA -0.246 3.874 4.120 0.000 0.000 0.251 404 V C 2.306 178.300 176.094 -0.166 0.000 1.063 404 V CA 2.386 64.824 62.300 0.229 0.000 1.055 404 V CB -1.158 30.722 31.823 0.095 0.000 0.657 404 V HN 0.664 nan 8.190 nan 0.000 0.455 405 S N 2.259 117.570 115.700 -0.647 0.000 2.462 405 S HA -0.292 4.178 4.470 0.000 0.000 0.243 405 S C 1.934 176.108 174.600 -0.710 0.000 1.003 405 S CA 1.580 58.927 58.200 -1.422 0.000 0.970 405 S CB -0.813 61.843 63.200 -0.906 0.000 0.762 405 S HN 0.839 nan 8.310 nan 0.000 0.510 406 R N -0.164 120.023 120.500 -0.521 0.000 2.293 406 R HA 0.025 4.365 4.340 0.000 0.000 0.219 406 R C 0.845 177.002 176.300 -0.239 0.000 1.091 406 R CA 1.127 57.025 56.100 -0.337 0.000 1.004 406 R CB -0.690 29.236 30.300 -0.624 0.000 0.865 406 R HN 0.504 nan 8.270 nan 0.000 0.469 407 F N 0.123 120.090 119.950 0.028 0.000 2.749 407 F HA 0.278 4.806 4.527 0.001 0.000 0.300 407 F C 0.369 176.363 175.800 0.323 0.000 1.103 407 F CA -0.894 57.204 58.000 0.163 0.000 1.342 407 F CB 0.069 39.158 39.000 0.149 0.000 1.098 407 F HN -0.206 nan 8.300 nan 0.000 0.586 408 F N 1.472 121.610 119.950 0.313 0.000 2.563 408 F HA 0.078 4.605 4.527 0.000 0.000 0.363 408 F C 0.856 176.825 175.800 0.282 0.000 1.123 408 F CA -0.659 57.513 58.000 0.286 0.000 1.307 408 F CB -0.253 38.925 39.000 0.296 0.000 1.115 408 F HN -0.089 nan 8.300 nan 0.000 0.592 409 N N 0.684 119.552 118.700 0.280 0.000 2.472 409 N HA 0.096 4.836 4.740 0.000 0.000 0.289 409 N C -0.333 175.020 175.510 -0.263 0.000 1.156 409 N CA -0.478 52.604 53.050 0.053 0.000 0.940 409 N CB 0.809 39.309 38.487 0.022 0.000 1.200 409 N HN 0.535 nan 8.380 nan 0.000 0.511 410 H N -0.063 118.764 119.070 -0.406 0.000 2.505 410 H HA 0.453 5.009 4.556 0.000 0.000 0.355 410 H C -0.695 174.462 175.328 -0.286 0.000 1.179 410 H CA 0.215 55.922 56.048 -0.570 0.000 1.343 410 H CB 1.138 30.679 29.762 -0.368 0.000 1.501 410 H HN 0.488 nan 8.280 nan 0.000 0.569 411 S N 0.749 116.124 115.700 -0.542 0.000 2.595 411 S HA 0.146 4.617 4.470 0.000 0.000 0.270 411 S C 0.950 175.413 174.600 -0.229 0.000 1.145 411 S CA -0.186 57.905 58.200 -0.182 0.000 0.825 411 S CB -0.045 63.072 63.200 -0.139 0.000 1.107 411 S HN 0.855 nan 8.310 nan 0.000 0.461 412 C N 1.502 120.772 119.300 -0.051 0.000 2.485 412 C HA 0.402 4.862 4.460 0.000 0.000 0.278 412 C C 1.337 176.303 174.990 -0.041 0.000 1.356 412 C CA 0.742 59.746 59.018 -0.023 0.000 1.747 412 C CB -1.455 26.295 27.740 0.016 0.000 2.001 412 C HN 0.992 nan 8.230 nan 0.000 0.501 413 S N 1.861 117.537 115.700 -0.040 0.000 2.257 413 S HA 0.486 4.957 4.470 0.000 0.000 0.191 413 S C -2.148 172.432 174.600 -0.032 0.000 1.386 413 S CA -0.814 57.370 58.200 -0.027 0.000 1.233 413 S CB -0.412 62.779 63.200 -0.014 0.000 1.138 413 S HN 0.654 nan 8.310 nan 0.000 0.483 414 P HA 0.214 nan 4.420 nan 0.000 0.271 414 P C -0.383 176.925 177.300 0.014 0.000 1.233 414 P CA -0.209 62.878 63.100 -0.022 0.000 0.789 414 P CB 0.564 32.267 31.700 0.005 0.000 0.951 415 N N -0.077 118.637 118.700 0.023 0.000 2.171 415 N HA 0.167 4.907 4.740 0.000 0.000 0.212 415 N C 0.364 175.920 175.510 0.077 0.000 1.184 415 N CA -0.235 52.833 53.050 0.029 0.000 0.888 415 N CB -0.153 38.330 38.487 -0.006 0.000 1.038 415 N HN 0.467 nan 8.380 nan 0.000 0.517 416 I N -3.811 116.846 120.570 0.144 0.000 2.865 416 I HA 0.969 5.139 4.170 0.000 0.000 0.302 416 I C -1.498 174.881 176.117 0.437 0.000 1.140 416 I CA -1.567 59.898 61.300 0.275 0.000 1.021 416 I CB 2.380 40.507 38.000 0.211 0.000 1.233 416 I HN -0.055 nan 8.210 nan 0.000 0.427 417 A N 4.256 127.404 122.820 0.547 0.000 2.539 417 A HA 0.796 5.116 4.320 0.000 0.000 0.296 417 A C -1.153 176.780 177.584 0.581 0.000 1.073 417 A CA -0.610 51.743 52.037 0.527 0.000 0.700 417 A CB 1.452 20.620 19.000 0.281 0.000 1.296 417 A HN 0.612 nan 8.150 nan 0.000 0.405 418 I N 1.213 122.029 120.570 0.411 0.000 2.471 418 I HA 0.238 4.409 4.170 0.000 0.000 0.286 418 I C -0.872 175.430 176.117 0.308 0.000 1.079 418 I CA 0.662 62.083 61.300 0.201 0.000 1.398 418 I CB -0.061 38.013 38.000 0.124 0.000 1.403 418 I HN 0.466 nan 8.210 nan 0.000 0.530 419 Y N 4.364 124.838 120.300 0.291 0.000 2.338 419 Y HA 0.307 4.857 4.550 0.000 0.000 0.328 419 Y C 0.452 176.439 175.900 0.145 0.000 0.965 419 Y CA -0.568 57.660 58.100 0.214 0.000 1.208 419 Y CB 1.500 40.196 38.460 0.394 0.000 1.132 419 Y HN 0.444 nan 8.280 nan 0.000 0.469 420 S N 3.559 119.318 115.700 0.098 0.000 2.519 420 S HA 0.371 4.842 4.470 0.000 0.000 0.320 420 S C 0.247 174.919 174.600 0.120 0.000 1.179 420 S CA -0.476 57.793 58.200 0.115 0.000 1.173 420 S CB -0.396 62.642 63.200 -0.271 0.000 1.224 420 S HN 0.647 nan 8.310 nan 0.000 0.542 421 A N 3.555 126.529 122.820 0.257 0.000 2.309 421 A HA 0.707 5.027 4.320 0.000 0.000 0.298 421 A C 0.163 177.868 177.584 0.203 0.000 1.165 421 A CA -0.691 51.458 52.037 0.187 0.000 0.821 421 A CB 0.483 19.624 19.000 0.236 0.000 1.102 421 A HN 0.907 nan 8.150 nan 0.000 0.500 422 V N 0.653 120.641 119.914 0.123 0.000 2.876 422 V HA 0.716 4.837 4.120 0.000 0.000 0.312 422 V C 0.261 176.462 176.094 0.178 0.000 1.085 422 V CA -0.754 61.648 62.300 0.170 0.000 0.945 422 V CB 1.766 33.667 31.823 0.131 0.000 1.017 422 V HN 0.965 nan 8.190 nan 0.000 0.428 423 R N 1.121 121.666 120.500 0.075 0.000 2.276 423 R HA 0.308 4.648 4.340 0.000 0.000 0.195 423 R C 0.854 176.951 176.300 -0.337 0.000 0.908 423 R CA 0.151 56.210 56.100 -0.067 0.000 1.083 423 R CB 0.213 30.519 30.300 0.010 0.000 1.182 423 R HN 0.779 nan 8.270 nan 0.000 0.608 424 N N 1.531 120.170 118.700 -0.101 0.000 3.124 424 N HA -0.013 4.727 4.740 0.000 0.000 0.284 424 N C -0.051 175.455 175.510 -0.007 0.000 1.209 424 N CA 0.173 53.216 53.050 -0.013 0.000 1.149 424 N CB 0.066 38.656 38.487 0.172 0.000 1.434 424 N HN 0.327 nan 8.380 nan 0.000 0.529 425 H N -0.006 119.152 119.070 0.147 0.000 2.472 425 H HA -0.140 4.416 4.556 0.000 0.000 0.296 425 H C 1.826 177.115 175.328 -0.064 0.000 1.120 425 H CA 1.602 57.692 56.048 0.070 0.000 1.250 425 H CB 0.270 30.015 29.762 -0.029 0.000 1.366 425 H HN 0.507 nan 8.280 nan 0.000 0.524 426 G N -0.441 108.354 108.800 -0.008 0.000 2.494 426 G HA2 -0.029 3.931 3.960 0.000 0.000 0.216 426 G HA3 -0.029 3.931 3.960 0.000 0.000 0.216 426 G C -0.064 174.341 174.900 -0.826 0.000 1.140 426 G CA 0.052 44.906 45.100 -0.410 0.000 0.801 426 G HN 0.219 nan 8.290 nan 0.000 0.536 427 F N 0.236 120.177 119.950 -0.015 0.000 2.691 427 F HA 0.456 4.982 4.527 -0.001 0.000 0.371 427 F C 0.457 176.234 175.800 -0.038 0.000 1.159 427 F CA -1.067 56.915 58.000 -0.031 0.000 1.174 427 F CB 1.373 40.375 39.000 0.004 0.000 1.419 427 F HN -0.186 nan 8.300 nan 0.000 0.514 428 R N -0.294 120.164 120.500 -0.070 0.000 3.298 428 R HA 0.057 4.397 4.340 0.000 0.000 0.249 428 R C 1.577 177.942 176.300 0.107 0.000 1.563 428 R CA 0.035 56.044 56.100 -0.152 0.000 1.378 428 R CB -0.199 29.509 30.300 -0.987 0.000 1.250 428 R HN 0.470 nan 8.270 nan 0.000 0.580 429 T N -0.087 114.572 114.554 0.176 0.000 3.023 429 T HA 0.176 4.526 4.350 0.000 0.000 0.266 429 T C 0.504 175.363 174.700 0.265 0.000 1.093 429 T CA 0.774 62.987 62.100 0.189 0.000 1.129 429 T CB 0.179 69.134 68.868 0.145 0.000 0.899 429 T HN 0.168 nan 8.240 nan 0.000 0.491 430 I N 1.408 122.122 120.570 0.239 0.000 2.610 430 I HA 0.386 4.556 4.170 0.000 0.000 0.289 430 I C -1.403 174.819 176.117 0.175 0.000 1.163 430 I CA -1.294 60.052 61.300 0.076 0.000 1.044 430 I CB 2.141 40.145 38.000 0.006 0.000 1.251 430 I HN 0.181 nan 8.210 nan 0.000 0.424 431 Y N 2.728 123.140 120.300 0.185 0.000 2.689 431 Y HA 0.599 5.149 4.550 0.000 0.000 0.333 431 Y C -1.368 174.726 175.900 0.324 0.000 1.190 431 Y CA -1.473 56.764 58.100 0.228 0.000 1.063 431 Y CB 0.633 39.229 38.460 0.228 0.000 1.294 431 Y HN 0.280 nan 8.280 nan 0.000 0.466 432 D N 2.077 122.734 120.400 0.427 0.000 2.277 432 D HA 0.286 4.926 4.640 0.000 0.000 0.249 432 D C -0.575 175.908 176.300 0.305 0.000 1.134 432 D CA -0.033 54.142 54.000 0.292 0.000 0.863 432 D CB 1.834 42.739 40.800 0.175 0.000 1.143 432 D HN 0.550 nan 8.370 nan 0.000 0.458 433 L N 1.961 123.281 121.223 0.162 0.000 2.334 433 L HA 0.364 4.705 4.340 0.000 0.000 0.286 433 L C 0.473 177.325 176.870 -0.031 0.000 1.108 433 L CA -0.488 54.366 54.840 0.025 0.000 0.875 433 L CB 0.303 42.248 42.059 -0.190 0.000 1.246 433 L HN 0.287 nan 8.230 nan 0.000 0.439 434 A N 3.841 126.743 122.820 0.137 0.000 2.292 434 A HA 0.691 5.011 4.320 0.000 0.000 0.319 434 A C -0.804 176.936 177.584 0.260 0.000 1.206 434 A CA -0.353 51.858 52.037 0.290 0.000 0.835 434 A CB 0.336 19.643 19.000 0.513 0.000 1.164 434 A HN 0.446 nan 8.150 nan 0.000 0.505 435 F N 1.721 121.816 119.950 0.242 0.000 2.410 435 F HA 0.591 5.118 4.527 0.001 0.000 0.349 435 F C -0.353 175.472 175.800 0.041 0.000 1.117 435 F CA 0.048 58.178 58.000 0.217 0.000 1.104 435 F CB 1.081 40.167 39.000 0.145 0.000 1.122 435 F HN 0.452 nan 8.300 nan 0.000 0.483 436 F N 1.507 121.763 119.950 0.510 0.000 2.551 436 F HA 0.644 5.171 4.527 0.000 0.000 0.316 436 F C 0.139 176.106 175.800 0.278 0.000 1.089 436 F CA -1.270 56.935 58.000 0.341 0.000 0.915 436 F CB 1.544 40.682 39.000 0.230 0.000 1.186 436 F HN 0.508 nan 8.300 nan 0.000 0.456 437 A N 3.527 126.540 122.820 0.321 0.000 2.488 437 A HA 0.315 4.635 4.320 0.000 0.000 0.249 437 A C 1.101 178.812 177.584 0.212 0.000 1.083 437 A CA -0.184 51.964 52.037 0.184 0.000 0.768 437 A CB -0.271 18.765 19.000 0.060 0.000 1.017 437 A HN 0.892 nan 8.150 nan 0.000 0.496 438 I N -0.003 120.668 120.570 0.168 0.000 2.852 438 I HA 0.163 4.333 4.170 0.000 0.000 0.264 438 I C 0.700 176.860 176.117 0.072 0.000 1.179 438 I CA 0.420 61.797 61.300 0.128 0.000 1.480 438 I CB -0.297 37.752 38.000 0.083 0.000 1.111 438 I HN 0.646 nan 8.210 nan 0.000 0.441 439 K N 0.685 121.116 120.400 0.051 0.000 2.495 439 K HA 0.405 4.725 4.320 0.000 0.000 0.268 439 K C -1.432 175.169 176.600 0.001 0.000 1.008 439 K CA -0.884 55.422 56.287 0.032 0.000 0.882 439 K CB 1.162 33.680 32.500 0.028 0.000 1.443 439 K HN -0.281 nan 8.250 nan 0.000 0.447 440 D N 1.106 121.512 120.400 0.011 0.000 2.533 440 D HA 0.096 4.736 4.640 0.000 0.000 0.236 440 D C -0.508 175.761 176.300 -0.052 0.000 1.137 440 D CA 0.488 54.467 54.000 -0.035 0.000 0.867 440 D CB 0.263 41.160 40.800 0.163 0.000 1.170 440 D HN 0.338 nan 8.370 nan 0.000 0.474 441 I N 3.519 123.974 120.570 -0.191 0.000 2.354 441 I HA 0.067 4.237 4.170 0.000 0.000 0.286 441 I C 0.190 176.290 176.117 -0.027 0.000 1.007 441 I CA -0.986 60.252 61.300 -0.103 0.000 1.167 441 I CB 1.111 39.033 38.000 -0.131 0.000 1.320 441 I HN 0.044 nan 8.210 nan 0.000 0.458 442 Q N 6.759 126.613 119.800 0.090 0.000 2.421 442 Q HA 0.269 4.609 4.340 0.000 0.000 0.255 442 Q C -2.289 173.764 176.000 0.088 0.000 1.013 442 Q CA -1.900 54.003 55.803 0.166 0.000 0.895 442 Q CB 0.020 28.820 28.738 0.103 0.000 1.271 442 Q HN 0.281 nan 8.270 nan 0.000 0.460 443 P HA 0.050 nan 4.420 nan 0.000 0.268 443 P C 0.092 177.388 177.300 -0.008 0.000 1.205 443 P CA 0.181 63.309 63.100 0.047 0.000 0.771 443 P CB 0.420 32.155 31.700 0.058 0.000 0.858 444 L N -1.461 119.734 121.223 -0.046 0.000 4.937 444 L HA -0.233 4.107 4.340 0.000 0.000 0.422 444 L C 0.638 177.426 176.870 -0.137 0.000 1.059 444 L CA 0.523 55.295 54.840 -0.113 0.000 1.111 444 L CB -1.408 40.585 42.059 -0.110 0.000 2.033 444 L HN 0.480 nan 8.230 nan 0.000 0.708 445 E N 1.928 122.082 120.200 -0.076 0.000 2.313 445 E HA 0.226 4.577 4.350 0.000 0.000 0.276 445 E C 0.323 176.893 176.600 -0.050 0.000 1.031 445 E CA -0.375 55.990 56.400 -0.058 0.000 0.857 445 E CB 0.894 30.579 29.700 -0.025 0.000 1.040 445 E HN 0.208 nan 8.360 nan 0.000 0.408 446 E N 4.251 124.448 120.200 -0.004 0.000 2.373 446 E HA 0.074 4.425 4.350 0.000 0.000 0.267 446 E C -0.810 175.792 176.600 0.003 0.000 1.032 446 E CA -0.323 56.139 56.400 0.103 0.000 0.889 446 E CB 0.621 30.472 29.700 0.251 0.000 0.984 446 E HN 0.474 nan 8.360 nan 0.000 0.425 447 L N 4.489 125.670 121.223 -0.069 0.000 2.276 447 L HA 0.367 4.707 4.340 0.000 0.000 0.286 447 L C 0.118 176.847 176.870 -0.235 0.000 1.061 447 L CA -0.414 54.268 54.840 -0.262 0.000 0.807 447 L CB 1.225 42.908 42.059 -0.627 0.000 1.177 447 L HN 0.672 nan 8.230 nan 0.000 0.429 448 T N -0.340 114.125 114.554 -0.149 0.000 2.883 448 T HA 0.774 5.124 4.350 0.000 0.000 0.301 448 T C -0.681 174.018 174.700 -0.001 0.000 1.158 448 T CA -0.718 61.317 62.100 -0.109 0.000 1.007 448 T CB 2.147 70.939 68.868 -0.126 0.000 1.186 448 T HN 0.382 nan 8.240 nan 0.000 0.499 449 F N -1.157 118.805 119.950 0.019 0.000 2.726 449 F HA 0.881 5.408 4.527 0.001 0.000 0.324 449 F C -1.759 174.001 175.800 -0.066 0.000 1.140 449 F CA -1.039 57.029 58.000 0.113 0.000 0.964 449 F CB 1.574 40.832 39.000 0.430 0.000 1.399 449 F HN 0.775 nan 8.300 nan 0.000 0.491 450 D N 0.616 121.191 120.400 0.292 0.000 2.296 450 D HA 0.090 4.731 4.640 0.000 0.000 0.224 450 D C -1.845 174.698 176.300 0.405 0.000 1.324 450 D CA -0.176 53.865 54.000 0.069 0.000 0.940 450 D CB 0.017 40.596 40.800 -0.369 0.000 1.492 450 D HN 0.688 nan 8.370 nan 0.000 0.531 451 Y N 2.232 122.801 120.300 0.449 0.000 2.717 451 Y HA 0.301 4.851 4.550 0.000 0.000 0.330 451 Y C 0.598 176.592 175.900 0.157 0.000 1.217 451 Y CA 0.984 59.247 58.100 0.272 0.000 1.506 451 Y CB 1.046 39.579 38.460 0.122 0.000 1.268 451 Y HN 0.592 nan 8.280 nan 0.000 0.561 452 A N 4.269 126.827 122.820 -0.437 0.000 2.600 452 A HA 0.532 4.852 4.320 0.000 0.000 0.252 452 A C 1.156 178.392 177.584 -0.580 0.000 1.200 452 A CA 0.417 52.228 52.037 -0.377 0.000 0.981 452 A CB -0.683 18.249 19.000 -0.114 0.000 1.207 452 A HN 1.627 nan 8.150 nan 0.000 0.577 453 G N -0.048 108.083 108.800 -1.115 0.000 2.552 453 G HA2 0.094 4.055 3.960 0.000 0.000 0.265 453 G HA3 0.094 4.055 3.960 0.000 0.000 0.265 453 G C 0.984 175.693 174.900 -0.318 0.000 1.234 453 G CA 0.211 44.880 45.100 -0.717 0.000 0.944 453 G HN 1.651 nan 8.290 nan 0.000 0.568 454 A N -0.326 122.325 122.820 -0.282 0.000 2.291 454 A HA 0.456 4.777 4.320 0.000 0.000 0.220 454 A C 1.353 178.887 177.584 -0.083 0.000 1.262 454 A CA 1.417 53.324 52.037 -0.218 0.000 0.867 454 A CB -0.258 18.591 19.000 -0.252 0.000 0.888 454 A HN 0.506 nan 8.150 nan 0.000 0.487 455 K N 0.658 121.007 120.400 -0.085 0.000 2.681 455 K HA 0.113 4.433 4.320 0.000 0.000 0.211 455 K C -0.197 176.390 176.600 -0.022 0.000 1.075 455 K CA 0.471 56.724 56.287 -0.057 0.000 1.141 455 K CB 0.338 32.784 32.500 -0.090 0.000 0.896 455 K HN 0.621 nan 8.250 nan 0.000 0.470 456 D N -1.554 118.872 120.400 0.043 0.000 2.184 456 D HA -0.042 4.599 4.640 0.000 0.000 0.508 456 D C 0.782 177.085 176.300 0.005 0.000 0.947 456 D CA -0.133 53.877 54.000 0.016 0.000 1.032 456 D CB -0.334 40.464 40.800 -0.004 0.000 1.460 456 D HN -0.026 nan 8.370 nan 0.000 0.467 457 F N 3.174 123.056 119.950 -0.114 0.000 2.061 457 F HA 0.018 4.546 4.527 0.001 0.000 0.283 457 F C 2.825 178.583 175.800 -0.069 0.000 1.218 457 F CA 1.977 59.910 58.000 -0.111 0.000 1.123 457 F CB -0.901 37.998 39.000 -0.167 0.000 1.004 457 F HN -0.031 nan 8.300 nan 0.000 0.493 458 S N 0.042 115.853 115.700 0.185 0.000 2.520 458 S HA -0.067 4.403 4.470 0.000 0.000 0.249 458 S C -1.877 172.746 174.600 0.039 0.000 0.983 458 S CA 0.197 58.447 58.200 0.084 0.000 0.958 458 S CB -2.101 61.130 63.200 0.052 0.000 0.750 458 S HN 0.242 nan 8.310 nan 0.000 0.527 459 P HA 0.496 nan 4.420 nan 0.000 0.304 459 P C 0.348 177.644 177.300 -0.006 0.000 1.365 459 P CA -0.730 62.374 63.100 0.006 0.000 0.935 459 P CB 2.468 34.168 31.700 -0.000 0.000 1.091 460 V N 0.708 120.618 119.914 -0.006 0.000 3.235 460 V HA -0.048 4.073 4.120 0.000 0.000 0.259 460 V C 1.520 177.607 176.094 -0.012 0.000 1.133 460 V CA 1.105 63.398 62.300 -0.011 0.000 1.128 460 V CB -0.633 31.186 31.823 -0.007 0.000 0.757 460 V HN 0.624 nan 8.190 nan 0.000 0.469 461 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 461 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 461 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 461 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 461 Q HN 0.000 nan 8.270 nan 0.000 0.481