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_F DATA FIRST_RESID 147 DATA SEQUENCE AVQYFQFYGY LSQQQNMMQD YVRTGTYQRA ILQNHTDFKD KIVLDVGCGS DATA SEQUENCE GILSFFAAQA GARKIYAVEA STMAQHAEVL VKSNNLTDRI VVIPGKVEEV DATA SEQUENCE SLPEQVDIII SEPMGYMLFN ERMLESYLHA KKYLKPSGNM FPTIGDVHLA DATA SEQUENCE PFTDEQLYME QFTKANFWYQ PSFHGVDLSA LRGAAVDEYF RQPVVDTFDI DATA SEQUENCE RILMAKSVKY TVNFLEAKEG DLHRIEIPFK FHMLHSGLVH GLAFWFDVAF DATA SEQUENCE IGSIMTVWLS TAPTEPLTHW YQVRCLFQSP LFAKAGDTLS GTCLLIANKR DATA SEQUENCE QSYDISIVAQ VDQTGSKSSN LLDLKNPFFR YT 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 147 A HA 0.000 nan 4.320 nan 0.000 0.244 147 A C 0.000 177.696 177.584 0.187 0.000 1.274 147 A CA 0.000 52.090 52.037 0.089 0.000 0.836 147 A CB 0.000 19.030 19.000 0.050 0.000 0.831 148 V N 1.515 121.552 119.914 0.205 0.000 2.992 148 V HA -0.003 4.106 4.120 -0.019 0.000 0.250 148 V C 2.930 179.194 176.094 0.284 0.000 1.090 148 V CA 2.394 64.867 62.300 0.289 0.000 1.101 148 V CB -0.777 31.169 31.823 0.205 0.000 0.743 148 V HN 1.118 nan 8.190 nan 0.000 0.468 149 Q N -0.188 119.736 119.800 0.207 0.000 2.226 149 Q HA -0.294 4.035 4.340 -0.019 0.000 0.204 149 Q C 1.984 178.108 176.000 0.207 0.000 0.975 149 Q CA 2.155 58.072 55.803 0.191 0.000 0.866 149 Q CB -1.251 27.567 28.738 0.133 0.000 0.915 149 Q HN 0.899 nan 8.270 nan 0.000 0.440 150 Y N -0.788 119.541 120.300 0.048 0.000 2.224 150 Y HA -0.072 4.468 4.550 -0.017 0.000 0.289 150 Y C 1.819 177.776 175.900 0.095 0.000 1.146 150 Y CA 1.850 59.930 58.100 -0.034 0.000 1.182 150 Y CB -0.053 38.275 38.460 -0.220 0.000 0.983 150 Y HN 0.339 nan 8.280 nan 0.000 0.524 151 F N -0.079 120.044 119.950 0.288 0.000 2.416 151 F HA -0.065 4.450 4.527 -0.020 0.000 0.296 151 F C 2.384 178.290 175.800 0.177 0.000 1.099 151 F CA 0.730 58.859 58.000 0.214 0.000 1.427 151 F CB -0.175 38.961 39.000 0.227 0.000 1.079 151 F HN 0.025 nan 8.300 nan 0.000 0.536 152 Q N -0.146 119.858 119.800 0.340 0.000 2.050 152 Q HA -0.216 4.113 4.340 -0.019 0.000 0.202 152 Q C 2.051 178.245 176.000 0.323 0.000 0.980 152 Q CA 1.893 57.855 55.803 0.265 0.000 0.840 152 Q CB -0.430 28.465 28.738 0.262 0.000 0.898 152 Q HN 0.408 nan 8.270 nan 0.000 0.424 153 F N 0.154 120.172 119.950 0.114 0.000 2.063 153 F HA -0.341 4.177 4.527 -0.015 0.000 0.297 153 F C 1.533 177.270 175.800 -0.104 0.000 1.099 153 F CA 1.813 59.781 58.000 -0.054 0.000 1.220 153 F CB -0.332 38.459 39.000 -0.349 0.000 0.972 153 F HN 0.128 nan 8.300 nan 0.000 0.487 154 Y N -0.277 120.054 120.300 0.051 0.000 2.561 154 Y HA 0.136 4.674 4.550 -0.020 0.000 0.291 154 Y C 2.480 178.376 175.900 -0.007 0.000 1.141 154 Y CA 0.689 58.759 58.100 -0.050 0.000 1.303 154 Y CB -0.948 37.506 38.460 -0.011 0.000 1.015 154 Y HN 0.134 nan 8.280 nan 0.000 0.547 155 G N -1.484 107.395 108.800 0.131 0.000 2.598 155 G HA2 -0.169 3.780 3.960 -0.019 0.000 0.215 155 G HA3 -0.169 3.780 3.960 -0.019 0.000 0.215 155 G C -0.110 174.728 174.900 -0.102 0.000 1.131 155 G CA -0.088 45.020 45.100 0.012 0.000 0.785 155 G HN 0.253 nan 8.290 nan 0.000 0.539 156 Y N 0.426 120.682 120.300 -0.074 0.000 2.436 156 Y HA 0.263 4.802 4.550 -0.020 0.000 0.336 156 Y C 1.566 177.395 175.900 -0.119 0.000 1.049 156 Y CA -0.583 57.448 58.100 -0.114 0.000 1.294 156 Y CB 1.266 39.595 38.460 -0.218 0.000 1.179 156 Y HN -0.116 nan 8.280 nan 0.000 0.520 157 L N 1.650 122.893 121.223 0.034 0.000 2.012 157 L HA -0.314 4.015 4.340 -0.019 0.000 0.210 157 L C 2.431 179.276 176.870 -0.041 0.000 1.073 157 L CA 1.839 56.662 54.840 -0.029 0.000 0.748 157 L CB -0.637 41.366 42.059 -0.093 0.000 0.891 157 L HN 0.797 nan 8.230 nan 0.000 0.431 158 S N -1.019 114.665 115.700 -0.027 0.000 2.380 158 S HA -0.313 4.146 4.470 -0.019 0.000 0.229 158 S C 1.967 176.487 174.600 -0.133 0.000 1.043 158 S CA 1.352 59.508 58.200 -0.074 0.000 1.038 158 S CB -0.483 62.671 63.200 -0.076 0.000 0.872 158 S HN 0.403 nan 8.310 nan 0.000 0.456 159 Q N 0.780 120.462 119.800 -0.197 0.000 2.119 159 Q HA 0.049 4.378 4.340 -0.019 0.000 0.201 159 Q C 2.452 178.338 176.000 -0.191 0.000 0.972 159 Q CA 1.256 56.858 55.803 -0.335 0.000 0.847 159 Q CB -0.480 27.820 28.738 -0.730 0.000 0.903 159 Q HN 0.672 nan 8.270 nan 0.000 0.433 160 Q N 0.004 119.743 119.800 -0.102 0.000 2.230 160 Q HA -0.127 4.202 4.340 -0.019 0.000 0.202 160 Q C 1.917 177.872 176.000 -0.076 0.000 0.963 160 Q CA 0.821 56.597 55.803 -0.045 0.000 0.866 160 Q CB 0.010 28.745 28.738 -0.004 0.000 0.931 160 Q HN 0.518 nan 8.270 nan 0.000 0.452 161 Q N 0.871 120.619 119.800 -0.086 0.000 2.079 161 Q HA -0.143 4.186 4.340 -0.019 0.000 0.200 161 Q C 1.897 177.831 176.000 -0.109 0.000 0.974 161 Q CA 1.129 56.882 55.803 -0.084 0.000 0.840 161 Q CB -0.048 28.645 28.738 -0.075 0.000 0.898 161 Q HN 0.367 nan 8.270 nan 0.000 0.430 162 N N -0.480 118.141 118.700 -0.130 0.000 2.069 162 N HA -0.193 4.536 4.740 -0.019 0.000 0.191 162 N C 1.841 177.186 175.510 -0.276 0.000 1.031 162 N CA 1.647 54.602 53.050 -0.158 0.000 0.852 162 N CB -0.054 38.351 38.487 -0.136 0.000 1.018 162 N HN 0.340 nan 8.380 nan 0.000 0.423 163 M N -0.051 119.360 119.600 -0.314 0.000 2.200 163 M HA -0.096 4.373 4.480 -0.019 0.000 0.265 163 M C 2.240 178.349 176.300 -0.319 0.000 1.066 163 M CA 1.294 56.299 55.300 -0.492 0.000 1.127 163 M CB -0.125 32.291 32.600 -0.308 0.000 1.379 163 M HN 0.173 nan 8.290 nan 0.000 0.420 164 M N 0.092 119.588 119.600 -0.174 0.000 2.099 164 M HA -0.207 4.261 4.480 -0.019 0.000 0.262 164 M C 2.165 178.434 176.300 -0.052 0.000 1.067 164 M CA 1.561 56.808 55.300 -0.088 0.000 1.124 164 M CB -0.526 32.039 32.600 -0.057 0.000 1.353 164 M HN 0.319 nan 8.290 nan 0.000 0.410 165 Q N 0.323 120.081 119.800 -0.070 0.000 2.515 165 Q HA -0.098 4.231 4.340 -0.019 0.000 0.214 165 Q C -0.275 175.709 176.000 -0.027 0.000 0.971 165 Q CA 0.517 56.302 55.803 -0.030 0.000 0.952 165 Q CB -0.408 28.305 28.738 -0.041 0.000 0.999 165 Q HN 0.221 nan 8.270 nan 0.000 0.524 166 D N 0.495 120.843 120.400 -0.087 0.000 2.453 166 D HA -0.041 4.588 4.640 -0.019 0.000 0.223 166 D C 0.078 176.402 176.300 0.041 0.000 1.183 166 D CA -0.542 53.420 54.000 -0.063 0.000 0.933 166 D CB 0.172 40.846 40.800 -0.209 0.000 1.038 166 D HN 0.260 nan 8.370 nan 0.000 0.513 167 Y N 3.895 124.187 120.300 -0.013 0.000 2.181 167 Y HA -0.238 4.300 4.550 -0.020 0.000 0.288 167 Y C 1.776 177.708 175.900 0.053 0.000 1.146 167 Y CA 1.459 59.569 58.100 0.017 0.000 1.164 167 Y CB -0.113 38.350 38.460 0.005 0.000 0.982 167 Y HN 0.266 nan 8.280 nan 0.000 0.515 168 V N 1.144 121.041 119.914 -0.028 0.000 2.255 168 V HA -0.344 3.765 4.120 -0.019 0.000 0.247 168 V C 2.606 178.700 176.094 -0.001 0.000 1.051 168 V CA 2.398 64.664 62.300 -0.056 0.000 1.018 168 V CB -0.856 31.002 31.823 0.057 0.000 0.641 168 V HN 0.361 nan 8.190 nan 0.000 0.445 169 R N 0.050 120.625 120.500 0.126 0.000 2.075 169 R HA -0.171 4.158 4.340 -0.019 0.000 0.230 169 R C 2.452 178.871 176.300 0.199 0.000 1.140 169 R CA 2.360 58.629 56.100 0.281 0.000 0.928 169 R CB -0.792 29.692 30.300 0.308 0.000 0.834 169 R HN 0.542 nan 8.270 nan 0.000 0.429 170 T N -0.170 114.428 114.554 0.073 0.000 2.665 170 T HA -0.138 4.201 4.350 -0.019 0.000 0.268 170 T C 1.761 176.498 174.700 0.061 0.000 1.035 170 T CA 1.504 63.675 62.100 0.117 0.000 1.151 170 T CB -0.685 68.251 68.868 0.112 0.000 0.862 170 T HN 0.616 nan 8.240 nan 0.000 0.438 171 G N 1.103 109.766 108.800 -0.230 0.000 2.408 171 G HA2 -0.189 3.760 3.960 -0.019 0.000 0.217 171 G HA3 -0.189 3.760 3.960 -0.019 0.000 0.217 171 G C 1.715 176.465 174.900 -0.250 0.000 1.150 171 G CA 1.402 46.260 45.100 -0.404 0.000 0.776 171 G HN 0.502 nan 8.290 nan 0.000 0.542 172 T N 0.218 114.694 114.554 -0.130 0.000 2.737 172 T HA -0.122 4.217 4.350 -0.019 0.000 0.265 172 T C 2.075 176.675 174.700 -0.167 0.000 1.038 172 T CA 1.130 63.183 62.100 -0.079 0.000 1.144 172 T CB -0.396 68.502 68.868 0.050 0.000 0.866 172 T HN 0.266 nan 8.240 nan 0.000 0.434 173 Y N 1.646 121.838 120.300 -0.180 0.000 2.114 173 Y HA -0.211 4.329 4.550 -0.018 0.000 0.282 173 Y C 2.925 178.647 175.900 -0.297 0.000 1.165 173 Y CA 1.466 59.412 58.100 -0.257 0.000 1.148 173 Y CB -0.506 38.005 38.460 0.084 0.000 0.972 173 Y HN 0.229 nan 8.280 nan 0.000 0.504 174 Q N 0.075 119.705 119.800 -0.284 0.000 2.096 174 Q HA -0.280 4.049 4.340 -0.019 0.000 0.204 174 Q C 2.445 178.197 176.000 -0.414 0.000 0.982 174 Q CA 1.834 57.168 55.803 -0.783 0.000 0.850 174 Q CB -0.165 27.840 28.738 -1.223 0.000 0.901 174 Q HN 0.398 nan 8.270 nan 0.000 0.422 175 R N -0.485 119.843 120.500 -0.288 0.000 2.081 175 R HA -0.151 4.178 4.340 -0.019 0.000 0.235 175 R C 2.088 178.310 176.300 -0.130 0.000 1.131 175 R CA 1.355 57.350 56.100 -0.174 0.000 0.960 175 R CB -0.271 29.949 30.300 -0.134 0.000 0.856 175 R HN 0.325 nan 8.270 nan 0.000 0.436 176 A N 0.501 123.185 122.820 -0.227 0.000 1.898 176 A HA -0.094 4.215 4.320 -0.019 0.000 0.216 176 A C 2.094 179.790 177.584 0.186 0.000 1.181 176 A CA 1.233 53.156 52.037 -0.190 0.000 0.620 176 A CB -0.364 18.156 19.000 -0.800 0.000 0.819 176 A HN 0.325 nan 8.150 nan 0.000 0.442 177 I N -0.390 120.247 120.570 0.112 0.000 2.193 177 I HA -0.205 3.954 4.170 -0.019 0.000 0.240 177 I C 2.373 178.520 176.117 0.049 0.000 1.084 177 I CA 1.017 62.399 61.300 0.137 0.000 1.365 177 I CB -0.283 37.621 38.000 -0.160 0.000 1.064 177 I HN 0.255 nan 8.210 nan 0.000 0.410 178 L N -0.148 121.047 121.223 -0.047 0.000 2.093 178 L HA -0.221 4.108 4.340 -0.019 0.000 0.208 178 L C 2.503 179.455 176.870 0.137 0.000 1.085 178 L CA 1.440 56.278 54.840 -0.005 0.000 0.755 178 L CB -0.550 41.456 42.059 -0.088 0.000 0.904 178 L HN 0.329 nan 8.230 nan 0.000 0.435 179 Q N -0.376 119.500 119.800 0.127 0.000 2.311 179 Q HA -0.024 4.305 4.340 -0.019 0.000 0.203 179 Q C 0.475 176.603 176.000 0.214 0.000 0.954 179 Q CA 0.489 56.397 55.803 0.175 0.000 0.885 179 Q CB 0.197 28.991 28.738 0.093 0.000 0.963 179 Q HN 0.459 nan 8.270 nan 0.000 0.471 180 N N 1.040 119.882 118.700 0.237 0.000 2.920 180 N HA -0.006 4.723 4.740 -0.019 0.000 0.310 180 N C 0.652 176.306 175.510 0.239 0.000 1.384 180 N CA 0.061 53.235 53.050 0.207 0.000 1.083 180 N CB 0.250 38.958 38.487 0.367 0.000 1.389 180 N HN 0.432 nan 8.380 nan 0.000 0.521 181 H N -0.193 119.003 119.070 0.209 0.000 2.353 181 H HA -0.108 4.437 4.556 -0.018 0.000 0.300 181 H C 1.477 176.918 175.328 0.188 0.000 1.090 181 H CA 1.811 57.991 56.048 0.219 0.000 1.327 181 H CB -0.842 28.988 29.762 0.113 0.000 1.383 181 H HN 0.181 nan 8.280 nan 0.000 0.508 182 T N -0.171 114.178 114.554 -0.343 0.000 2.760 182 T HA -0.202 4.137 4.350 -0.019 0.000 0.269 182 T C 1.124 175.765 174.700 -0.099 0.000 1.047 182 T CA 1.710 63.700 62.100 -0.183 0.000 1.139 182 T CB -0.398 68.320 68.868 -0.250 0.000 0.855 182 T HN 0.297 nan 8.240 nan 0.000 0.471 183 D N -0.164 120.150 120.400 -0.144 0.000 2.325 183 D HA 0.272 4.901 4.640 -0.019 0.000 0.234 183 D C 0.403 176.326 176.300 -0.628 0.000 1.122 183 D CA 0.157 53.948 54.000 -0.349 0.000 0.850 183 D CB -0.040 40.495 40.800 -0.443 0.000 0.921 183 D HN 0.525 nan 8.370 nan 0.000 0.513 184 F N 0.216 120.131 119.950 -0.058 0.000 2.767 184 F HA 0.130 4.647 4.527 -0.017 0.000 0.329 184 F C 1.621 177.422 175.800 0.001 0.000 0.912 184 F CA -0.343 57.636 58.000 -0.035 0.000 1.115 184 F CB 0.116 39.105 39.000 -0.019 0.000 0.936 184 F HN -0.313 nan 8.300 nan 0.000 0.624 185 K N 1.788 122.303 120.400 0.192 0.000 2.405 185 K HA -0.002 4.307 4.320 -0.019 0.000 0.273 185 K C 0.119 176.769 176.600 0.084 0.000 1.116 185 K CA 1.027 57.396 56.287 0.137 0.000 1.155 185 K CB -1.758 30.819 32.500 0.129 0.000 0.858 185 K HN 0.423 nan 8.250 nan 0.000 0.477 186 D N 1.139 121.586 120.400 0.079 0.000 2.828 186 D HA -0.119 4.510 4.640 -0.019 0.000 0.241 186 D C -0.392 175.932 176.300 0.040 0.000 1.142 186 D CA 1.206 55.236 54.000 0.050 0.000 0.755 186 D CB -0.405 40.417 40.800 0.037 0.000 1.014 186 D HN 0.696 nan 8.370 nan 0.000 0.420 187 K N -0.035 120.397 120.400 0.053 0.000 2.400 187 K HA 0.611 4.920 4.320 -0.019 0.000 0.246 187 K C 0.216 176.843 176.600 0.046 0.000 0.995 187 K CA -1.019 55.289 56.287 0.036 0.000 0.840 187 K CB 1.570 34.074 32.500 0.007 0.000 1.293 187 K HN -0.065 nan 8.250 nan 0.000 0.445 188 I N 1.153 121.751 120.570 0.047 0.000 2.353 188 I HA 0.229 4.388 4.170 -0.019 0.000 0.293 188 I C -0.339 175.834 176.117 0.093 0.000 0.992 188 I CA -0.535 60.812 61.300 0.078 0.000 1.268 188 I CB 1.427 39.502 38.000 0.125 0.000 1.387 188 I HN 0.096 nan 8.210 nan 0.000 0.478 189 V N 6.849 126.831 119.914 0.113 0.000 2.656 189 V HA 0.466 4.575 4.120 -0.019 0.000 0.307 189 V C -0.384 175.812 176.094 0.170 0.000 1.051 189 V CA -0.792 61.589 62.300 0.135 0.000 0.893 189 V CB 2.175 34.096 31.823 0.164 0.000 0.999 189 V HN 0.496 nan 8.190 nan 0.000 0.426 190 L N 3.321 124.641 121.223 0.162 0.000 2.317 190 L HA 0.661 4.989 4.340 -0.019 0.000 0.281 190 L C -1.071 175.898 176.870 0.164 0.000 1.024 190 L CA -0.269 54.665 54.840 0.157 0.000 0.810 190 L CB 1.764 43.895 42.059 0.120 0.000 1.240 190 L HN 0.699 nan 8.230 nan 0.000 0.427 191 D N 3.879 124.360 120.400 0.135 0.000 2.492 191 D HA 0.196 4.824 4.640 -0.019 0.000 0.248 191 D C -1.117 175.259 176.300 0.127 0.000 1.101 191 D CA -0.215 53.866 54.000 0.135 0.000 0.840 191 D CB 2.276 43.114 40.800 0.063 0.000 1.209 191 D HN 0.266 nan 8.370 nan 0.000 0.524 192 V N 3.327 123.344 119.914 0.173 0.000 2.333 192 V HA 0.647 4.755 4.120 -0.019 0.000 0.274 192 V C 0.701 176.865 176.094 0.116 0.000 1.028 192 V CA 0.615 63.012 62.300 0.163 0.000 0.851 192 V CB 0.365 32.330 31.823 0.237 0.000 1.000 192 V HN 0.834 nan 8.190 nan 0.000 0.456 193 G N 4.883 113.734 108.800 0.086 0.000 2.341 193 G HA2 -0.251 3.698 3.960 -0.019 0.000 0.278 193 G HA3 -0.251 3.698 3.960 -0.019 0.000 0.278 193 G C 0.799 175.705 174.900 0.011 0.000 1.111 193 G CA 0.455 45.587 45.100 0.054 0.000 0.982 193 G HN 2.180 nan 8.290 nan 0.000 0.502 194 C N -0.646 118.656 119.300 0.003 0.000 2.422 194 C HA 0.392 4.840 4.460 -0.019 0.000 0.286 194 C C 2.899 177.865 174.990 -0.040 0.000 1.412 194 C CA 0.914 59.911 59.018 -0.034 0.000 1.786 194 C CB -1.337 26.363 27.740 -0.066 0.000 1.835 194 C HN 2.495 nan 8.230 nan 0.000 0.533 195 G N 1.555 110.347 108.800 -0.014 0.000 2.692 195 G HA2 -0.492 3.457 3.960 -0.019 0.000 0.339 195 G HA3 -0.492 3.457 3.960 -0.019 0.000 0.339 195 G C 1.391 176.302 174.900 0.017 0.000 1.226 195 G CA 2.404 47.510 45.100 0.010 0.000 0.979 195 G HN 1.619 nan 8.290 nan 0.000 0.549 196 S N 1.337 117.049 115.700 0.019 0.000 2.507 196 S HA 0.306 4.765 4.470 -0.019 0.000 0.235 196 S C 2.390 177.024 174.600 0.057 0.000 0.988 196 S CA 1.661 59.889 58.200 0.046 0.000 0.944 196 S CB -0.305 62.914 63.200 0.032 0.000 0.762 196 S HN 2.829 nan 8.310 nan 0.000 0.526 197 G N 0.624 109.401 108.800 -0.039 0.000 2.176 197 G HA2 -0.280 3.669 3.960 -0.019 0.000 0.253 197 G HA3 -0.280 3.669 3.960 -0.019 0.000 0.253 197 G C 0.505 175.264 174.900 -0.234 0.000 0.979 197 G CA 0.287 45.269 45.100 -0.196 0.000 0.641 197 G HN 0.692 nan 8.290 nan 0.000 0.530 198 I N -0.019 120.511 120.570 -0.066 0.000 2.335 198 I HA -0.023 4.136 4.170 -0.019 0.000 0.251 198 I C 2.254 178.018 176.117 -0.588 0.000 1.129 198 I CA 1.722 62.922 61.300 -0.167 0.000 1.402 198 I CB -0.079 37.787 38.000 -0.223 0.000 1.069 198 I HN 0.228 nan 8.210 nan 0.000 0.424 199 L N -0.319 120.687 121.223 -0.363 0.000 2.179 199 L HA -0.014 4.315 4.340 -0.019 0.000 0.208 199 L C 2.540 179.322 176.870 -0.148 0.000 1.096 199 L CA 1.393 56.102 54.840 -0.217 0.000 0.779 199 L CB -1.150 40.919 42.059 0.018 0.000 0.922 199 L HN 0.183 nan 8.230 nan 0.000 0.443 200 S N -0.903 114.655 115.700 -0.236 0.000 2.387 200 S HA -0.069 4.390 4.470 -0.019 0.000 0.226 200 S C 1.889 176.331 174.600 -0.264 0.000 1.026 200 S CA 0.805 58.855 58.200 -0.251 0.000 0.972 200 S CB -0.376 62.614 63.200 -0.349 0.000 0.814 200 S HN 0.319 nan 8.310 nan 0.000 0.477 201 F N 0.850 120.687 119.950 -0.188 0.000 2.161 201 F HA -0.118 4.401 4.527 -0.013 0.000 0.300 201 F C 1.946 177.733 175.800 -0.021 0.000 1.089 201 F CA 0.835 58.750 58.000 -0.142 0.000 1.282 201 F CB -0.478 38.403 39.000 -0.199 0.000 1.010 201 F HN 0.168 nan 8.300 nan 0.000 0.485 202 F N 0.207 120.199 119.950 0.070 0.000 2.146 202 F HA -0.100 4.416 4.527 -0.019 0.000 0.298 202 F C 2.515 178.181 175.800 -0.223 0.000 1.096 202 F CA 0.538 58.506 58.000 -0.053 0.000 1.275 202 F CB -1.672 37.298 39.000 -0.051 0.000 1.008 202 F HN -0.084 nan 8.300 nan 0.000 0.480 203 A N -0.051 122.708 122.820 -0.102 0.000 1.972 203 A HA 0.008 4.317 4.320 -0.019 0.000 0.219 203 A C 2.450 179.939 177.584 -0.158 0.000 1.169 203 A CA 1.670 53.486 52.037 -0.370 0.000 0.635 203 A CB -1.094 17.804 19.000 -0.170 0.000 0.810 203 A HN 0.287 nan 8.150 nan 0.000 0.446 204 A N -0.636 122.159 122.820 -0.041 0.000 1.854 204 A HA -0.171 4.138 4.320 -0.019 0.000 0.214 204 A C 2.041 179.641 177.584 0.027 0.000 1.192 204 A CA 1.506 53.548 52.037 0.009 0.000 0.611 204 A CB -0.683 18.347 19.000 0.049 0.000 0.832 204 A HN 0.565 nan 8.150 nan 0.000 0.442 205 Q N -0.638 119.198 119.800 0.060 0.000 2.325 205 Q HA -0.171 4.158 4.340 -0.019 0.000 0.211 205 Q C 2.016 178.020 176.000 0.005 0.000 0.988 205 Q CA 1.416 57.248 55.803 0.048 0.000 0.887 205 Q CB -0.370 28.421 28.738 0.088 0.000 0.915 205 Q HN 0.704 nan 8.270 nan 0.000 0.440 206 A N -0.989 121.810 122.820 -0.035 0.000 2.178 206 A HA 0.332 4.640 4.320 -0.019 0.000 0.211 206 A C 1.534 179.168 177.584 0.083 0.000 1.157 206 A CA 0.901 52.927 52.037 -0.018 0.000 0.780 206 A CB 0.235 19.106 19.000 -0.216 0.000 0.828 206 A HN 0.442 nan 8.150 nan 0.000 0.476 207 G N -2.173 106.665 108.800 0.064 0.000 2.229 207 G HA2 0.207 4.156 3.960 -0.019 0.000 0.189 207 G HA3 0.207 4.156 3.960 -0.019 0.000 0.189 207 G C 0.494 175.451 174.900 0.096 0.000 1.000 207 G CA 0.053 45.205 45.100 0.087 0.000 0.663 207 G HN 1.463 nan 8.290 nan 0.000 0.493 208 A N 0.419 123.307 122.820 0.114 0.000 2.586 208 A HA 0.536 4.845 4.320 -0.019 0.000 0.231 208 A C 1.422 179.035 177.584 0.048 0.000 1.055 208 A CA 1.517 53.624 52.037 0.116 0.000 0.756 208 A CB 0.193 19.272 19.000 0.132 0.000 0.988 208 A HN 0.599 nan 8.150 nan 0.000 0.509 209 R N 0.209 120.728 120.500 0.033 0.000 2.055 209 R HA 0.079 4.407 4.340 -0.019 0.000 0.221 209 R C 0.166 176.440 176.300 -0.043 0.000 1.154 209 R CA 1.284 57.385 56.100 0.001 0.000 0.975 209 R CB -0.040 30.265 30.300 0.008 0.000 0.869 209 R HN 0.643 nan 8.270 nan 0.000 0.437 210 K N 0.376 120.737 120.400 -0.066 0.000 2.316 210 K HA 0.459 4.767 4.320 -0.019 0.000 0.251 210 K C -1.474 174.997 176.600 -0.215 0.000 0.934 210 K CA -0.432 55.742 56.287 -0.188 0.000 0.802 210 K CB 1.632 33.991 32.500 -0.234 0.000 1.171 210 K HN 0.089 nan 8.250 nan 0.000 0.426 211 I N 3.958 124.323 120.570 -0.341 0.000 2.499 211 I HA 0.302 4.461 4.170 -0.019 0.000 0.288 211 I C -1.212 174.659 176.117 -0.410 0.000 1.048 211 I CA -0.904 60.246 61.300 -0.249 0.000 1.062 211 I CB 1.617 39.528 38.000 -0.148 0.000 1.238 211 I HN 0.544 nan 8.210 nan 0.000 0.426 212 Y N 4.663 124.932 120.300 -0.053 0.000 2.417 212 Y HA 0.603 5.142 4.550 -0.018 0.000 0.336 212 Y C 0.485 176.345 175.900 -0.067 0.000 0.961 212 Y CA -0.757 57.298 58.100 -0.074 0.000 1.215 212 Y CB 1.573 39.971 38.460 -0.104 0.000 1.120 212 Y HN 0.603 nan 8.280 nan 0.000 0.499 213 A N 4.108 126.941 122.820 0.021 0.000 2.341 213 A HA 0.600 4.909 4.320 -0.019 0.000 0.326 213 A C -0.699 176.888 177.584 0.005 0.000 1.402 213 A CA -0.598 51.431 52.037 -0.015 0.000 0.957 213 A CB -0.169 18.768 19.000 -0.105 0.000 1.151 213 A HN 0.535 nan 8.150 nan 0.000 0.533 214 V N 2.780 122.712 119.914 0.029 0.000 2.406 214 V HA 0.469 4.578 4.120 -0.019 0.000 0.272 214 V C 0.001 176.107 176.094 0.020 0.000 1.043 214 V CA -0.199 62.115 62.300 0.023 0.000 0.915 214 V CB 1.024 32.869 31.823 0.037 0.000 0.988 214 V HN 0.944 nan 8.190 nan 0.000 0.466 215 E N 4.062 124.262 120.200 0.000 0.000 2.275 215 E HA 0.700 5.039 4.350 -0.019 0.000 0.270 215 E C 0.097 176.677 176.600 -0.033 0.000 0.882 215 E CA -0.161 56.241 56.400 0.004 0.000 0.758 215 E CB 2.002 31.702 29.700 -0.000 0.000 1.195 215 E HN 0.553 nan 8.360 nan 0.000 0.419 216 A N 3.044 125.832 122.820 -0.053 0.000 2.220 216 A HA 0.223 4.531 4.320 -0.019 0.000 0.211 216 A C 0.712 178.160 177.584 -0.227 0.000 1.176 216 A CA 0.619 52.511 52.037 -0.242 0.000 0.834 216 A CB -0.205 18.447 19.000 -0.581 0.000 0.868 216 A HN 0.585 nan 8.150 nan 0.000 0.488 217 S N -1.896 113.794 115.700 -0.017 0.000 2.707 217 S HA 0.313 4.772 4.470 -0.019 0.000 0.276 217 S C 1.109 175.702 174.600 -0.012 0.000 1.179 217 S CA 0.399 58.634 58.200 0.058 0.000 0.992 217 S CB 0.501 63.828 63.200 0.211 0.000 1.030 217 S HN 0.172 nan 8.310 nan 0.000 0.554 218 T N 1.276 115.814 114.554 -0.026 0.000 2.701 218 T HA -0.258 4.081 4.350 -0.019 0.000 0.265 218 T C 1.647 176.268 174.700 -0.132 0.000 1.032 218 T CA 2.432 64.474 62.100 -0.097 0.000 1.158 218 T CB -0.666 68.137 68.868 -0.108 0.000 0.854 218 T HN 0.564 nan 8.240 nan 0.000 0.463 219 M N 1.112 120.692 119.600 -0.033 0.000 2.192 219 M HA -0.103 4.366 4.480 -0.019 0.000 0.259 219 M C 2.310 178.594 176.300 -0.027 0.000 1.071 219 M CA 1.471 56.782 55.300 0.019 0.000 1.082 219 M CB -0.854 31.794 32.600 0.080 0.000 1.373 219 M HN 0.306 nan 8.290 nan 0.000 0.408 220 A N -0.148 122.642 122.820 -0.050 0.000 1.997 220 A HA -0.319 3.990 4.320 -0.019 0.000 0.221 220 A C 1.990 179.530 177.584 -0.073 0.000 1.172 220 A CA 2.234 54.239 52.037 -0.053 0.000 0.645 220 A CB -0.979 17.986 19.000 -0.058 0.000 0.813 220 A HN 0.805 nan 8.150 nan 0.000 0.454 221 Q N -1.353 118.358 119.800 -0.148 0.000 2.083 221 Q HA -0.195 4.134 4.340 -0.019 0.000 0.198 221 Q C 1.792 177.728 176.000 -0.106 0.000 0.969 221 Q CA 1.788 57.487 55.803 -0.174 0.000 0.838 221 Q CB -0.676 27.892 28.738 -0.283 0.000 0.900 221 Q HN 0.827 nan 8.270 nan 0.000 0.436 222 H N 0.572 119.636 119.070 -0.011 0.000 2.395 222 H HA 0.121 4.668 4.556 -0.016 0.000 0.299 222 H C 2.306 177.644 175.328 0.018 0.000 1.070 222 H CA 0.618 56.664 56.048 -0.002 0.000 1.356 222 H CB 0.077 29.833 29.762 -0.009 0.000 1.401 222 H HN 0.470 nan 8.280 nan 0.000 0.524 223 A N 1.300 124.197 122.820 0.127 0.000 1.873 223 A HA -0.310 3.998 4.320 -0.019 0.000 0.218 223 A C 2.188 179.807 177.584 0.060 0.000 1.193 223 A CA 2.114 54.197 52.037 0.076 0.000 0.629 223 A CB -0.524 18.479 19.000 0.005 0.000 0.826 223 A HN 0.442 nan 8.150 nan 0.000 0.447 224 E N 0.062 120.276 120.200 0.023 0.000 2.049 224 E HA -0.165 4.174 4.350 -0.019 0.000 0.198 224 E C 1.790 178.421 176.600 0.052 0.000 1.007 224 E CA 1.928 58.338 56.400 0.016 0.000 0.809 224 E CB -0.770 28.926 29.700 -0.007 0.000 0.749 224 E HN 0.224 nan 8.360 nan 0.000 0.450 225 V N 0.863 120.815 119.914 0.065 0.000 2.250 225 V HA -0.345 3.763 4.120 -0.019 0.000 0.253 225 V C 2.617 178.763 176.094 0.086 0.000 1.065 225 V CA 2.288 64.631 62.300 0.072 0.000 1.039 225 V CB -0.646 31.233 31.823 0.092 0.000 0.647 225 V HN 0.359 nan 8.190 nan 0.000 0.446 226 L N -0.667 120.634 121.223 0.130 0.000 2.083 226 L HA -0.157 4.171 4.340 -0.019 0.000 0.209 226 L C 2.417 179.457 176.870 0.284 0.000 1.083 226 L CA 1.162 56.110 54.840 0.180 0.000 0.752 226 L CB -0.555 41.672 42.059 0.280 0.000 0.899 226 L HN 0.236 nan 8.230 nan 0.000 0.433 227 V N -0.237 119.843 119.914 0.277 0.000 2.490 227 V HA -0.290 3.819 4.120 -0.019 0.000 0.250 227 V C 2.405 178.575 176.094 0.128 0.000 1.061 227 V CA 1.710 64.137 62.300 0.211 0.000 1.064 227 V CB -0.476 31.363 31.823 0.026 0.000 0.670 227 V HN 0.406 nan 8.190 nan 0.000 0.461 228 K N 0.428 120.878 120.400 0.084 0.000 2.098 228 K HA -0.066 4.243 4.320 -0.019 0.000 0.203 228 K C 2.364 178.988 176.600 0.039 0.000 1.051 228 K CA 1.320 57.636 56.287 0.048 0.000 0.957 228 K CB -0.185 32.334 32.500 0.031 0.000 0.738 228 K HN 0.600 nan 8.250 nan 0.000 0.447 229 S N 0.655 116.377 115.700 0.038 0.000 2.481 229 S HA -0.031 4.428 4.470 -0.019 0.000 0.231 229 S C 1.170 175.765 174.600 -0.007 0.000 0.996 229 S CA 0.738 58.943 58.200 0.008 0.000 0.942 229 S CB -0.176 63.020 63.200 -0.006 0.000 0.768 229 S HN 0.239 nan 8.310 nan 0.000 0.520 230 N N 2.141 120.848 118.700 0.011 0.000 2.235 230 N HA 0.112 4.841 4.740 -0.019 0.000 0.209 230 N C -0.827 174.703 175.510 0.033 0.000 1.122 230 N CA 0.037 53.082 53.050 -0.008 0.000 0.845 230 N CB -0.030 38.415 38.487 -0.070 0.000 1.004 230 N HN 0.359 nan 8.380 nan 0.000 0.499 231 N N 0.970 119.692 118.700 0.038 0.000 2.688 231 N HA -0.184 4.545 4.740 -0.019 0.000 0.258 231 N C 0.051 175.586 175.510 0.042 0.000 1.016 231 N CA 0.516 53.584 53.050 0.031 0.000 0.747 231 N CB -1.260 37.236 38.487 0.015 0.000 0.895 231 N HN 0.406 nan 8.380 nan 0.000 0.543 232 L N -1.189 120.071 121.223 0.062 0.000 3.360 232 L HA 0.114 4.443 4.340 -0.019 0.000 0.303 232 L C 0.758 177.635 176.870 0.012 0.000 1.218 232 L CA -0.011 54.862 54.840 0.054 0.000 1.059 232 L CB 0.698 42.827 42.059 0.118 0.000 1.468 232 L HN 0.110 nan 8.230 nan 0.000 0.614 233 T N 1.783 116.344 114.554 0.011 0.000 2.510 233 T HA -0.134 4.205 4.350 -0.019 0.000 0.218 233 T C 0.822 175.511 174.700 -0.018 0.000 1.031 233 T CA 2.170 64.264 62.100 -0.010 0.000 1.169 233 T CB -0.231 68.637 68.868 0.001 0.000 1.007 233 T HN 0.834 nan 8.240 nan 0.000 0.462 234 D N 1.970 122.348 120.400 -0.036 0.000 2.895 234 D HA -0.139 4.490 4.640 -0.019 0.000 0.197 234 D C 0.661 176.928 176.300 -0.054 0.000 0.971 234 D CA 1.059 55.036 54.000 -0.037 0.000 0.997 234 D CB -1.059 39.730 40.800 -0.019 0.000 1.049 234 D HN 0.622 nan 8.370 nan 0.000 0.450 235 R N -0.969 119.484 120.500 -0.077 0.000 3.054 235 R HA 0.400 4.729 4.340 -0.019 0.000 0.112 235 R C -0.226 175.984 176.300 -0.150 0.000 0.821 235 R CA 0.196 56.240 56.100 -0.093 0.000 2.011 235 R CB 0.623 30.895 30.300 -0.047 0.000 1.632 235 R HN 0.168 nan 8.270 nan 0.000 0.493 236 I N 2.303 122.786 120.570 -0.145 0.000 2.336 236 I HA 0.280 4.439 4.170 -0.019 0.000 0.292 236 I C -0.597 175.409 176.117 -0.185 0.000 0.991 236 I CA -0.757 60.423 61.300 -0.201 0.000 1.227 236 I CB 2.063 39.914 38.000 -0.248 0.000 1.366 236 I HN -0.221 nan 8.210 nan 0.000 0.466 237 V N 7.124 126.904 119.914 -0.223 0.000 2.349 237 V HA 0.283 4.391 4.120 -0.019 0.000 0.284 237 V C 0.134 176.186 176.094 -0.070 0.000 1.014 237 V CA -0.801 61.413 62.300 -0.144 0.000 0.826 237 V CB 1.357 33.078 31.823 -0.170 0.000 1.009 237 V HN 0.385 nan 8.190 nan 0.000 0.431 238 V N 6.283 126.163 119.914 -0.057 0.000 2.715 238 V HA 0.322 4.431 4.120 -0.019 0.000 0.299 238 V C 0.089 176.183 176.094 -0.001 0.000 1.054 238 V CA 0.235 62.513 62.300 -0.037 0.000 1.077 238 V CB 1.299 33.094 31.823 -0.047 0.000 0.972 238 V HN 0.717 nan 8.190 nan 0.000 0.484 239 I N 6.298 126.870 120.570 0.005 0.000 2.517 239 I HA 0.329 4.488 4.170 -0.019 0.000 0.280 239 I C -2.593 173.514 176.117 -0.016 0.000 1.061 239 I CA -1.749 59.554 61.300 0.005 0.000 1.091 239 I CB 2.220 40.231 38.000 0.017 0.000 1.205 239 I HN 0.472 nan 8.210 nan 0.000 0.459 240 P HA 0.400 nan 4.420 nan 0.000 0.271 240 P C 0.119 177.387 177.300 -0.052 0.000 1.220 240 P CA 0.205 63.278 63.100 -0.046 0.000 0.768 240 P CB 1.013 32.683 31.700 -0.051 0.000 0.848 241 G N 1.648 110.404 108.800 -0.074 0.000 2.351 241 G HA2 0.027 3.976 3.960 -0.019 0.000 0.353 241 G HA3 0.027 3.976 3.960 -0.019 0.000 0.353 241 G C -1.605 173.238 174.900 -0.095 0.000 1.358 241 G CA -1.007 44.038 45.100 -0.091 0.000 0.995 241 G HN 0.401 nan 8.290 nan 0.000 0.611 242 K N 0.493 120.830 120.400 -0.104 0.000 2.249 242 K HA 0.406 4.715 4.320 -0.019 0.000 0.280 242 K C 1.872 178.479 176.600 0.012 0.000 1.033 242 K CA -0.107 56.147 56.287 -0.055 0.000 0.946 242 K CB 2.054 34.514 32.500 -0.066 0.000 1.005 242 K HN 0.665 nan 8.250 nan 0.000 0.469 243 V N 0.732 120.681 119.914 0.060 0.000 2.370 243 V HA -0.309 3.800 4.120 -0.019 0.000 0.252 243 V C 1.891 178.073 176.094 0.147 0.000 1.068 243 V CA 1.818 64.194 62.300 0.128 0.000 1.061 243 V CB -0.919 31.012 31.823 0.179 0.000 0.656 243 V HN 0.876 nan 8.190 nan 0.000 0.455 244 E N 0.578 120.757 120.200 -0.035 0.000 2.418 244 E HA -0.151 4.188 4.350 -0.019 0.000 0.197 244 E C 1.590 178.197 176.600 0.010 0.000 1.026 244 E CA 1.321 57.620 56.400 -0.168 0.000 0.862 244 E CB -0.075 29.249 29.700 -0.627 0.000 0.799 244 E HN 0.818 nan 8.360 nan 0.000 0.518 245 E N 0.857 121.073 120.200 0.027 0.000 2.391 245 E HA 0.060 4.398 4.350 -0.019 0.000 0.206 245 E C 1.146 177.774 176.600 0.048 0.000 0.851 245 E CA 0.277 56.693 56.400 0.027 0.000 1.059 245 E CB 0.943 30.638 29.700 -0.008 0.000 1.065 245 E HN 0.143 nan 8.360 nan 0.000 0.512 246 V N 1.010 120.956 119.914 0.054 0.000 3.432 246 V HA 0.162 4.270 4.120 -0.019 0.000 0.304 246 V C 0.058 176.209 176.094 0.096 0.000 1.107 246 V CA -0.422 61.904 62.300 0.044 0.000 1.153 246 V CB 1.236 33.064 31.823 0.008 0.000 1.072 246 V HN 0.138 nan 8.190 nan 0.000 0.485 247 S N 2.725 118.450 115.700 0.041 0.000 2.718 247 S HA 0.647 5.106 4.470 -0.019 0.000 0.294 247 S C -0.877 173.662 174.600 -0.101 0.000 1.157 247 S CA -0.760 57.476 58.200 0.059 0.000 1.121 247 S CB 0.739 63.971 63.200 0.054 0.000 1.015 247 S HN 0.680 nan 8.310 nan 0.000 0.479 248 L N 3.908 124.944 121.223 -0.313 0.000 2.439 248 L HA 0.414 4.743 4.340 -0.019 0.000 0.269 248 L C -1.374 175.292 176.870 -0.340 0.000 1.179 248 L CA -1.519 52.966 54.840 -0.591 0.000 0.828 248 L CB -0.273 41.108 42.059 -1.131 0.000 1.106 248 L HN 0.463 nan 8.230 nan 0.000 0.467 249 P HA 0.162 nan 4.420 nan 0.000 0.261 249 P C -0.383 176.851 177.300 -0.109 0.000 1.352 249 P CA 0.174 63.184 63.100 -0.150 0.000 0.891 249 P CB 0.598 32.245 31.700 -0.088 0.000 1.383 250 E N -0.547 119.551 120.200 -0.170 0.000 2.388 250 E HA 0.199 4.538 4.350 -0.019 0.000 0.280 250 E C -1.165 175.402 176.600 -0.054 0.000 1.019 250 E CA -0.628 55.727 56.400 -0.075 0.000 0.806 250 E CB 1.148 30.834 29.700 -0.023 0.000 1.246 250 E HN -0.198 nan 8.360 nan 0.000 0.443 251 Q N 1.409 121.224 119.800 0.025 0.000 2.243 251 Q HA 0.351 4.680 4.340 -0.019 0.000 0.252 251 Q C -0.057 175.975 176.000 0.054 0.000 0.909 251 Q CA -0.525 55.314 55.803 0.061 0.000 0.922 251 Q CB 1.789 30.564 28.738 0.062 0.000 1.215 251 Q HN 0.465 nan 8.270 nan 0.000 0.427 252 V N -0.502 119.451 119.914 0.065 0.000 2.837 252 V HA 0.265 4.374 4.120 -0.019 0.000 0.310 252 V C 0.041 176.158 176.094 0.038 0.000 1.059 252 V CA -0.386 61.956 62.300 0.069 0.000 1.004 252 V CB 1.270 33.147 31.823 0.090 0.000 1.045 252 V HN 0.650 nan 8.190 nan 0.000 0.465 253 D N 1.782 122.192 120.400 0.016 0.000 2.323 253 D HA 0.323 4.952 4.640 -0.019 0.000 0.209 253 D C 0.165 176.423 176.300 -0.071 0.000 0.973 253 D CA 1.232 55.214 54.000 -0.029 0.000 0.874 253 D CB 0.334 41.105 40.800 -0.049 0.000 0.930 253 D HN 0.627 nan 8.370 nan 0.000 0.521 254 I N -0.032 120.506 120.570 -0.054 0.000 2.771 254 I HA 0.241 4.400 4.170 -0.019 0.000 0.291 254 I C -1.930 174.201 176.117 0.024 0.000 1.527 254 I CA -0.653 60.593 61.300 -0.091 0.000 1.024 254 I CB 1.644 39.442 38.000 -0.336 0.000 1.388 254 I HN -0.285 nan 8.210 nan 0.000 0.447 255 I N 7.650 128.269 120.570 0.082 0.000 2.474 255 I HA 0.553 4.712 4.170 -0.019 0.000 0.294 255 I C -0.635 175.682 176.117 0.334 0.000 1.005 255 I CA -0.737 60.675 61.300 0.187 0.000 1.113 255 I CB 1.813 39.900 38.000 0.144 0.000 1.289 255 I HN 0.401 nan 8.210 nan 0.000 0.436 256 I N 2.285 123.085 120.570 0.382 0.000 2.689 256 I HA 0.883 5.042 4.170 -0.019 0.000 0.299 256 I C -0.417 175.952 176.117 0.419 0.000 1.059 256 I CA -0.351 61.240 61.300 0.485 0.000 1.055 256 I CB 2.193 40.471 38.000 0.464 0.000 1.243 256 I HN 0.566 nan 8.210 nan 0.000 0.425 257 S N 2.358 118.284 115.700 0.377 0.000 2.595 257 S HA 0.357 4.816 4.470 -0.019 0.000 0.270 257 S C -1.653 173.042 174.600 0.158 0.000 1.145 257 S CA -0.544 57.740 58.200 0.140 0.000 0.825 257 S CB 1.905 65.060 63.200 -0.076 0.000 1.107 257 S HN 0.839 nan 8.310 nan 0.000 0.461 258 E N 2.436 122.654 120.200 0.031 0.000 3.037 258 E HA 0.345 4.684 4.350 -0.019 0.000 0.220 258 E C -2.339 174.279 176.600 0.030 0.000 1.142 258 E CA -1.664 54.774 56.400 0.062 0.000 0.888 258 E CB 1.334 30.963 29.700 -0.119 0.000 1.329 258 E HN 0.478 nan 8.360 nan 0.000 0.409 259 P HA 0.219 nan 4.420 nan 0.000 0.263 259 P C -0.007 177.276 177.300 -0.028 0.000 1.448 259 P CA -0.229 62.827 63.100 -0.073 0.000 0.983 259 P CB 0.014 31.583 31.700 -0.217 0.000 1.481 260 M N 0.178 119.783 119.600 0.009 0.000 2.277 260 M HA 0.560 5.029 4.480 -0.019 0.000 0.350 260 M C 0.916 177.315 176.300 0.165 0.000 1.180 260 M CA 0.066 55.269 55.300 -0.161 0.000 1.103 260 M CB 1.463 33.742 32.600 -0.535 0.000 1.577 260 M HN -0.100 nan 8.290 nan 0.000 0.459 261 G N 0.573 109.371 108.800 -0.003 0.000 3.042 261 G HA2 0.596 4.545 3.960 -0.019 0.000 0.278 261 G HA3 0.596 4.545 3.960 -0.019 0.000 0.278 261 G C -1.394 173.606 174.900 0.167 0.000 1.371 261 G CA -0.849 44.379 45.100 0.213 0.000 1.009 261 G HN 0.634 nan 8.290 nan 0.000 0.523 262 Y N 0.107 120.683 120.300 0.460 0.000 2.993 262 Y HA -0.052 4.487 4.550 -0.018 0.000 0.340 262 Y C 1.856 177.861 175.900 0.176 0.000 1.273 262 Y CA 0.861 59.191 58.100 0.384 0.000 1.545 262 Y CB 0.143 38.788 38.460 0.310 0.000 1.275 262 Y HN 0.477 nan 8.280 nan 0.000 0.617 263 M N 2.317 122.152 119.600 0.392 0.000 2.762 263 M HA -0.401 4.068 4.480 -0.019 0.000 0.190 263 M C 0.962 177.178 176.300 -0.140 0.000 0.586 263 M CA 0.969 56.375 55.300 0.178 0.000 0.620 263 M CB -0.979 31.638 32.600 0.028 0.000 2.269 263 M HN 0.887 nan 8.290 nan 0.000 0.563 264 L N -2.368 118.575 121.223 -0.468 0.000 3.159 264 L HA -0.383 3.946 4.340 -0.019 0.000 0.370 264 L C 0.890 177.369 176.870 -0.652 0.000 1.458 264 L CA 3.097 57.242 54.840 -1.157 0.000 3.093 264 L CB -1.518 39.797 42.059 -1.239 0.000 1.152 264 L HN 0.430 nan 8.230 nan 0.000 0.779 265 F N -0.011 119.808 119.950 -0.218 0.000 2.416 265 F HA 0.165 4.681 4.527 -0.018 0.000 0.296 265 F C 1.405 177.213 175.800 0.013 0.000 1.099 265 F CA 0.430 58.327 58.000 -0.172 0.000 1.427 265 F CB -0.280 38.419 39.000 -0.501 0.000 1.079 265 F HN 0.388 nan 8.300 nan 0.000 0.536 266 N N 1.402 120.226 118.700 0.207 0.000 2.232 266 N HA -0.139 4.590 4.740 -0.019 0.000 0.251 266 N C 0.355 176.005 175.510 0.234 0.000 1.242 266 N CA 1.173 54.388 53.050 0.274 0.000 0.837 266 N CB 0.131 38.784 38.487 0.277 0.000 1.079 266 N HN 0.362 nan 8.380 nan 0.000 0.461 267 E N 0.475 120.794 120.200 0.198 0.000 4.201 267 E HA -0.314 4.025 4.350 -0.019 0.000 0.387 267 E C -0.145 176.437 176.600 -0.030 0.000 0.566 267 E CA 0.816 57.260 56.400 0.074 0.000 1.404 267 E CB -0.798 29.028 29.700 0.210 0.000 1.860 267 E HN 0.797 nan 8.360 nan 0.000 0.379 268 R N -1.006 119.569 120.500 0.124 0.000 3.770 268 R HA -0.233 4.096 4.340 -0.019 0.000 0.305 268 R C 1.116 177.451 176.300 0.058 0.000 1.184 268 R CA 1.278 57.443 56.100 0.108 0.000 0.823 268 R CB -1.889 28.379 30.300 -0.054 0.000 1.285 268 R HN 0.413 nan 8.270 nan 0.000 0.499 269 M N 0.247 119.890 119.600 0.072 0.000 2.562 269 M HA 0.008 4.477 4.480 -0.019 0.000 0.257 269 M C 1.587 177.968 176.300 0.135 0.000 1.099 269 M CA 1.188 56.539 55.300 0.084 0.000 1.099 269 M CB 0.201 32.859 32.600 0.097 0.000 1.427 269 M HN 0.340 nan 8.290 nan 0.000 0.489 270 L N -0.241 121.080 121.223 0.164 0.000 2.201 270 L HA -0.166 4.163 4.340 -0.019 0.000 0.212 270 L C 1.931 178.955 176.870 0.257 0.000 1.105 270 L CA 1.058 56.025 54.840 0.212 0.000 0.775 270 L CB -0.501 41.723 42.059 0.275 0.000 0.913 270 L HN 0.344 nan 8.230 nan 0.000 0.440 271 E N -0.285 120.050 120.200 0.224 0.000 2.072 271 E HA -0.150 4.188 4.350 -0.019 0.000 0.191 271 E C 2.311 179.034 176.600 0.204 0.000 0.985 271 E CA 1.370 57.895 56.400 0.209 0.000 0.801 271 E CB -0.046 29.757 29.700 0.172 0.000 0.750 271 E HN 0.344 nan 8.360 nan 0.000 0.452 272 S N 0.672 116.474 115.700 0.171 0.000 2.353 272 S HA -0.230 4.229 4.470 -0.019 0.000 0.222 272 S C 1.768 176.512 174.600 0.240 0.000 1.035 272 S CA 1.272 59.573 58.200 0.168 0.000 1.025 272 S CB -0.576 62.711 63.200 0.145 0.000 0.902 272 S HN 0.378 nan 8.310 nan 0.000 0.440 273 Y N 1.976 122.326 120.300 0.084 0.000 2.069 273 Y HA -0.249 4.290 4.550 -0.018 0.000 0.278 273 Y C 2.013 177.957 175.900 0.072 0.000 1.175 273 Y CA 1.551 59.678 58.100 0.046 0.000 1.134 273 Y CB -0.260 38.156 38.460 -0.073 0.000 0.965 273 Y HN 0.147 nan 8.280 nan 0.000 0.498 274 L N -0.863 120.372 121.223 0.019 0.000 2.156 274 L HA -0.225 4.104 4.340 -0.019 0.000 0.208 274 L C 2.578 179.457 176.870 0.015 0.000 1.095 274 L CA 1.114 55.928 54.840 -0.045 0.000 0.770 274 L CB -0.827 41.282 42.059 0.085 0.000 0.914 274 L HN 0.404 nan 8.230 nan 0.000 0.439 275 H N 0.969 120.047 119.070 0.013 0.000 2.421 275 H HA -0.110 4.435 4.556 -0.019 0.000 0.298 275 H C 1.924 177.245 175.328 -0.013 0.000 1.087 275 H CA 1.407 57.460 56.048 0.009 0.000 1.330 275 H CB 0.398 30.186 29.762 0.043 0.000 1.388 275 H HN 0.317 nan 8.280 nan 0.000 0.526 276 A N 0.896 123.819 122.820 0.173 0.000 2.239 276 A HA -0.027 4.282 4.320 -0.019 0.000 0.209 276 A C 2.233 179.849 177.584 0.053 0.000 1.171 276 A CA 0.262 52.408 52.037 0.182 0.000 0.768 276 A CB -0.328 18.814 19.000 0.236 0.000 0.790 276 A HN 0.354 nan 8.150 nan 0.000 0.478 277 K N 0.550 120.914 120.400 -0.061 0.000 2.362 277 K HA -0.150 4.159 4.320 -0.019 0.000 0.200 277 K C 1.868 178.406 176.600 -0.103 0.000 1.046 277 K CA 1.318 57.559 56.287 -0.077 0.000 0.952 277 K CB -0.086 32.357 32.500 -0.094 0.000 0.753 277 K HN 0.774 nan 8.250 nan 0.000 0.466 278 K N -0.055 120.218 120.400 -0.211 0.000 2.281 278 K HA -0.186 4.123 4.320 -0.019 0.000 0.203 278 K C 0.998 177.422 176.600 -0.294 0.000 1.046 278 K CA 1.512 57.612 56.287 -0.312 0.000 0.938 278 K CB -0.203 31.999 32.500 -0.497 0.000 0.737 278 K HN 0.251 nan 8.250 nan 0.000 0.458 279 Y N 0.482 120.751 120.300 -0.052 0.000 2.457 279 Y HA 0.178 4.717 4.550 -0.018 0.000 0.263 279 Y C 0.420 176.300 175.900 -0.034 0.000 1.164 279 Y CA -1.079 56.996 58.100 -0.042 0.000 1.274 279 Y CB 0.600 39.040 38.460 -0.034 0.000 1.097 279 Y HN 0.006 nan 8.280 nan 0.000 0.523 280 L N 2.053 123.325 121.223 0.081 0.000 2.281 280 L HA 0.212 4.541 4.340 -0.019 0.000 0.285 280 L C 0.089 176.970 176.870 0.019 0.000 1.074 280 L CA -0.539 54.327 54.840 0.045 0.000 0.817 280 L CB 0.342 42.408 42.059 0.012 0.000 1.168 280 L HN -0.053 nan 8.230 nan 0.000 0.434 281 K N 5.635 126.048 120.400 0.022 0.000 2.440 281 K HA 0.093 4.402 4.320 -0.019 0.000 0.270 281 K C -2.146 174.452 176.600 -0.004 0.000 0.980 281 K CA -1.254 55.038 56.287 0.008 0.000 0.953 281 K CB -0.113 32.392 32.500 0.008 0.000 0.925 281 K HN 0.482 nan 8.250 nan 0.000 0.497 282 P HA -0.081 nan 4.420 nan 0.000 0.263 282 P C -0.299 176.995 177.300 -0.010 0.000 1.175 282 P CA 0.647 63.741 63.100 -0.011 0.000 0.761 282 P CB 0.462 32.156 31.700 -0.010 0.000 0.794 283 S N -0.238 115.456 115.700 -0.010 0.000 3.270 283 S HA -0.179 4.279 4.470 -0.019 0.000 0.293 283 S C 1.032 175.626 174.600 -0.011 0.000 1.278 283 S CA 1.060 59.255 58.200 -0.009 0.000 1.038 283 S CB -2.019 61.175 63.200 -0.011 0.000 1.218 283 S HN 0.970 nan 8.310 nan 0.000 0.659 284 G N 1.258 110.052 108.800 -0.011 0.000 2.491 284 G HA2 0.366 4.315 3.960 -0.019 0.000 0.238 284 G HA3 0.366 4.315 3.960 -0.019 0.000 0.238 284 G C -0.063 174.834 174.900 -0.005 0.000 1.277 284 G CA -0.011 45.080 45.100 -0.015 0.000 0.851 284 G HN 0.306 nan 8.290 nan 0.000 0.573 285 N N 0.156 118.845 118.700 -0.018 0.000 2.489 285 N HA 0.569 5.297 4.740 -0.019 0.000 0.284 285 N C -0.193 175.369 175.510 0.086 0.000 1.158 285 N CA -0.401 52.666 53.050 0.027 0.000 0.965 285 N CB 1.118 39.593 38.487 -0.019 0.000 1.195 285 N HN 0.325 nan 8.380 nan 0.000 0.506 286 M N 1.623 121.359 119.600 0.227 0.000 2.457 286 M HA 0.385 4.854 4.480 -0.019 0.000 0.300 286 M C -1.386 175.308 176.300 0.655 0.000 1.141 286 M CA -0.485 55.014 55.300 0.333 0.000 0.901 286 M CB 2.177 34.898 32.600 0.201 0.000 1.687 286 M HN 0.391 nan 8.290 nan 0.000 0.449 287 F N 3.278 123.428 119.950 0.334 0.000 2.610 287 F HA 0.410 4.925 4.527 -0.019 0.000 0.355 287 F C -2.245 173.759 175.800 0.340 0.000 1.140 287 F CA -1.784 56.459 58.000 0.406 0.000 1.037 287 F CB 1.952 41.281 39.000 0.548 0.000 1.287 287 F HN 0.259 nan 8.300 nan 0.000 0.457 288 P HA 0.261 nan 4.420 nan 0.000 0.277 288 P C 0.191 177.529 177.300 0.062 0.000 1.271 288 P CA -0.164 62.598 63.100 -0.562 0.000 0.795 288 P CB 1.134 32.373 31.700 -0.769 0.000 1.101 289 T N -1.002 113.504 114.554 -0.079 0.000 2.988 289 T HA 0.225 4.564 4.350 -0.019 0.000 0.240 289 T C 0.898 175.668 174.700 0.116 0.000 1.014 289 T CA 0.856 63.014 62.100 0.098 0.000 1.155 289 T CB -0.380 68.449 68.868 -0.066 0.000 0.872 289 T HN 0.487 nan 8.240 nan 0.000 0.440 290 I N -1.392 119.083 120.570 -0.157 0.000 2.934 290 I HA 0.846 5.005 4.170 -0.019 0.000 0.306 290 I C -0.548 175.353 176.117 -0.359 0.000 1.110 290 I CA -1.315 59.724 61.300 -0.435 0.000 1.019 290 I CB 2.107 39.926 38.000 -0.303 0.000 1.227 290 I HN 0.076 nan 8.210 nan 0.000 0.434 291 G N 1.802 110.301 108.800 -0.501 0.000 2.723 291 G HA2 0.569 4.518 3.960 -0.019 0.000 0.295 291 G HA3 0.569 4.518 3.960 -0.019 0.000 0.295 291 G C -1.752 173.101 174.900 -0.078 0.000 1.464 291 G CA -0.469 44.544 45.100 -0.145 0.000 1.012 291 G HN 0.577 nan 8.290 nan 0.000 0.522 292 D N 1.196 121.659 120.400 0.105 0.000 2.198 292 D HA 0.400 5.028 4.640 -0.019 0.000 0.245 292 D C -0.019 176.358 176.300 0.129 0.000 1.079 292 D CA -0.104 53.958 54.000 0.102 0.000 0.854 292 D CB 2.354 43.279 40.800 0.210 0.000 1.148 292 D HN 0.126 nan 8.370 nan 0.000 0.456 293 V N 3.272 123.217 119.914 0.051 0.000 2.347 293 V HA 0.204 4.313 4.120 -0.019 0.000 0.280 293 V C -0.276 175.747 176.094 -0.118 0.000 1.021 293 V CA -0.650 61.691 62.300 0.069 0.000 0.847 293 V CB 0.660 32.584 31.823 0.169 0.000 0.990 293 V HN 0.450 nan 8.190 nan 0.000 0.444 294 H N 5.041 123.952 119.070 -0.265 0.000 2.488 294 H HA 0.723 5.268 4.556 -0.019 0.000 0.322 294 H C -0.396 174.479 175.328 -0.755 0.000 1.078 294 H CA -0.460 55.203 56.048 -0.643 0.000 1.260 294 H CB 1.406 30.379 29.762 -1.316 0.000 1.425 294 H HN 0.632 nan 8.280 nan 0.000 0.471 295 L N 1.154 122.116 121.223 -0.435 0.000 2.388 295 L HA 1.004 5.333 4.340 -0.019 0.000 0.264 295 L C -0.760 175.954 176.870 -0.260 0.000 0.998 295 L CA -1.156 53.356 54.840 -0.546 0.000 0.817 295 L CB 1.660 43.346 42.059 -0.623 0.000 1.338 295 L HN 0.652 nan 8.230 nan 0.000 0.414 296 A N 1.400 123.984 122.820 -0.393 0.000 2.589 296 A HA 0.932 5.241 4.320 -0.019 0.000 0.296 296 A C -3.087 174.156 177.584 -0.567 0.000 1.062 296 A CA -1.340 50.432 52.037 -0.442 0.000 0.686 296 A CB 1.626 20.586 19.000 -0.066 0.000 1.282 296 A HN 0.556 nan 8.150 nan 0.000 0.404 297 P HA 0.551 nan 4.420 nan 0.000 0.275 297 P C -0.876 176.279 177.300 -0.242 0.000 1.227 297 P CA 0.145 62.916 63.100 -0.547 0.000 0.781 297 P CB 0.201 31.543 31.700 -0.598 0.000 0.906 298 F N -1.219 118.541 119.950 -0.316 0.000 2.613 298 F HA 0.786 5.302 4.527 -0.018 0.000 0.314 298 F C -0.926 174.787 175.800 -0.145 0.000 1.075 298 F CA -1.030 56.825 58.000 -0.241 0.000 0.945 298 F CB 1.450 40.236 39.000 -0.357 0.000 1.310 298 F HN 0.141 nan 8.300 nan 0.000 0.467 299 T N 1.665 116.234 114.554 0.025 0.000 2.809 299 T HA 0.416 4.755 4.350 -0.019 0.000 0.284 299 T C -2.015 172.856 174.700 0.285 0.000 0.992 299 T CA -0.247 61.896 62.100 0.071 0.000 0.957 299 T CB 0.449 69.333 68.868 0.026 0.000 0.942 299 T HN 0.823 nan 8.240 nan 0.000 0.439 300 D N 3.626 124.237 120.400 0.352 0.000 2.319 300 D HA 0.187 4.816 4.640 -0.019 0.000 0.237 300 D C 0.637 176.870 176.300 -0.111 0.000 1.353 300 D CA -0.393 53.718 54.000 0.183 0.000 0.992 300 D CB 1.668 42.629 40.800 0.268 0.000 1.368 300 D HN 0.676 nan 8.370 nan 0.000 0.564 301 E N 2.116 122.258 120.200 -0.096 0.000 2.028 301 E HA -0.177 4.162 4.350 -0.019 0.000 0.190 301 E C 1.477 178.052 176.600 -0.042 0.000 0.984 301 E CA 0.678 56.986 56.400 -0.154 0.000 0.800 301 E CB 0.290 30.014 29.700 0.040 0.000 0.758 301 E HN 0.549 nan 8.360 nan 0.000 0.448 302 Q N 0.409 120.213 119.800 0.007 0.000 2.133 302 Q HA -0.246 4.083 4.340 -0.019 0.000 0.208 302 Q C 2.341 178.356 176.000 0.026 0.000 0.991 302 Q CA 1.766 57.582 55.803 0.021 0.000 0.867 302 Q CB -0.154 28.604 28.738 0.033 0.000 0.911 302 Q HN 0.316 nan 8.270 nan 0.000 0.417 303 L N -0.186 121.062 121.223 0.042 0.000 2.005 303 L HA -0.177 4.152 4.340 -0.019 0.000 0.207 303 L C 2.247 179.165 176.870 0.080 0.000 1.072 303 L CA 2.112 56.997 54.840 0.075 0.000 0.744 303 L CB -1.074 41.052 42.059 0.111 0.000 0.895 303 L HN 0.377 nan 8.230 nan 0.000 0.433 304 Y N -0.960 119.290 120.300 -0.082 0.000 2.151 304 Y HA -0.356 4.183 4.550 -0.019 0.000 0.284 304 Y C 2.309 178.256 175.900 0.077 0.000 1.166 304 Y CA 2.117 60.197 58.100 -0.034 0.000 1.163 304 Y CB -0.041 38.254 38.460 -0.274 0.000 0.974 304 Y HN 0.229 nan 8.280 nan 0.000 0.511 305 M N 0.613 120.123 119.600 -0.150 0.000 2.132 305 M HA -0.174 4.295 4.480 -0.019 0.000 0.263 305 M C 1.962 178.224 176.300 -0.063 0.000 1.065 305 M CA 1.504 56.713 55.300 -0.151 0.000 1.122 305 M CB -1.179 31.385 32.600 -0.061 0.000 1.365 305 M HN 0.360 nan 8.290 nan 0.000 0.411 306 E N -0.260 119.914 120.200 -0.043 0.000 2.086 306 E HA -0.262 4.077 4.350 -0.019 0.000 0.205 306 E C 2.059 178.573 176.600 -0.142 0.000 1.027 306 E CA 1.441 57.808 56.400 -0.055 0.000 0.830 306 E CB -0.098 29.603 29.700 0.002 0.000 0.751 306 E HN 0.490 nan 8.360 nan 0.000 0.456 307 Q N -0.496 119.199 119.800 -0.175 0.000 2.119 307 Q HA -0.120 4.209 4.340 -0.019 0.000 0.201 307 Q C 2.031 177.920 176.000 -0.186 0.000 0.972 307 Q CA 0.923 56.516 55.803 -0.349 0.000 0.847 307 Q CB -0.316 28.082 28.738 -0.567 0.000 0.903 307 Q HN 0.277 nan 8.270 nan 0.000 0.433 308 F N 2.036 121.899 119.950 -0.145 0.000 2.113 308 F HA -0.195 4.321 4.527 -0.019 0.000 0.297 308 F C 2.601 178.334 175.800 -0.112 0.000 1.103 308 F CA 1.919 59.902 58.000 -0.028 0.000 1.248 308 F CB -0.558 38.263 39.000 -0.297 0.000 0.999 308 F HN 0.197 nan 8.300 nan 0.000 0.475 309 T N -0.819 113.712 114.554 -0.039 0.000 2.720 309 T HA -0.290 4.049 4.350 -0.019 0.000 0.268 309 T C 1.874 176.481 174.700 -0.155 0.000 1.037 309 T CA 1.806 63.855 62.100 -0.084 0.000 1.144 309 T CB -0.795 68.046 68.868 -0.046 0.000 0.864 309 T HN 0.499 nan 8.240 nan 0.000 0.444 310 K N 1.498 121.734 120.400 -0.273 0.000 2.296 310 K HA 0.404 4.713 4.320 -0.019 0.000 0.200 310 K C 2.543 178.862 176.600 -0.469 0.000 1.048 310 K CA 0.810 56.873 56.287 -0.372 0.000 0.966 310 K CB -0.383 31.820 32.500 -0.495 0.000 0.754 310 K HN 0.400 nan 8.250 nan 0.000 0.466 311 A N 2.288 124.780 122.820 -0.547 0.000 2.014 311 A HA -0.139 4.170 4.320 -0.019 0.000 0.218 311 A C 1.978 179.576 177.584 0.023 0.000 1.163 311 A CA 1.222 53.166 52.037 -0.155 0.000 0.652 311 A CB -0.731 18.273 19.000 0.005 0.000 0.808 311 A HN 0.538 nan 8.150 nan 0.000 0.449 312 N N -1.142 117.465 118.700 -0.156 0.000 2.453 312 N HA -0.144 4.584 4.740 -0.019 0.000 0.183 312 N C 1.498 177.030 175.510 0.037 0.000 1.041 312 N CA 0.866 53.849 53.050 -0.113 0.000 0.900 312 N CB -0.201 38.164 38.487 -0.203 0.000 0.961 312 N HN 0.464 nan 8.380 nan 0.000 0.443 313 F N 0.443 120.329 119.950 -0.107 0.000 2.184 313 F HA -0.176 4.341 4.527 -0.018 0.000 0.301 313 F C 0.748 176.342 175.800 -0.342 0.000 1.076 313 F CA 1.421 59.265 58.000 -0.260 0.000 1.295 313 F CB -0.362 38.410 39.000 -0.381 0.000 1.026 313 F HN 0.090 nan 8.300 nan 0.000 0.494 314 W N -1.427 119.852 121.300 -0.035 0.000 3.400 314 W HA 0.086 4.734 4.660 -0.019 0.000 0.347 314 W C 1.071 177.554 176.519 -0.060 0.000 1.218 314 W CA -0.232 57.057 57.345 -0.093 0.000 1.837 314 W CB -0.717 28.792 29.460 0.082 0.000 1.067 314 W HN 0.176 nan 8.180 nan 0.000 0.701 315 Y N 0.526 120.785 120.300 -0.069 0.000 2.444 315 Y HA 0.277 4.815 4.550 -0.019 0.000 0.249 315 Y C 1.053 176.883 175.900 -0.117 0.000 1.134 315 Y CA -0.114 57.947 58.100 -0.065 0.000 1.261 315 Y CB -0.043 38.378 38.460 -0.065 0.000 1.143 315 Y HN -0.196 nan 8.280 nan 0.000 0.523 316 Q N 2.967 122.573 119.800 -0.323 0.000 2.262 316 Q HA -0.025 4.304 4.340 -0.019 0.000 0.298 316 Q C -1.799 174.003 176.000 -0.329 0.000 1.083 316 Q CA -0.760 54.828 55.803 -0.359 0.000 0.962 316 Q CB 0.704 29.187 28.738 -0.426 0.000 1.104 316 Q HN 0.295 nan 8.270 nan 0.000 0.376 317 P HA -0.005 nan 4.420 nan 0.000 0.245 317 P C 0.136 177.362 177.300 -0.123 0.000 1.203 317 P CA 0.458 63.421 63.100 -0.230 0.000 0.792 317 P CB 0.659 32.211 31.700 -0.246 0.000 0.997 318 S N -0.413 115.228 115.700 -0.099 0.000 2.440 318 S HA 0.350 4.809 4.470 -0.019 0.000 0.142 318 S C -1.247 173.342 174.600 -0.017 0.000 1.578 318 S CA -0.651 57.517 58.200 -0.053 0.000 1.260 318 S CB -0.961 62.200 63.200 -0.066 0.000 1.407 318 S HN -0.127 nan 8.310 nan 0.000 0.392 319 F N 3.881 123.737 119.950 -0.156 0.000 2.413 319 F HA 0.416 4.931 4.527 -0.019 0.000 0.359 319 F C 0.757 176.566 175.800 0.013 0.000 1.122 319 F CA -0.001 57.920 58.000 -0.132 0.000 1.160 319 F CB -0.214 38.659 39.000 -0.212 0.000 1.146 319 F HN 0.732 nan 8.300 nan 0.000 0.514 320 H N 3.543 122.296 119.070 -0.528 0.000 2.594 320 H HA -0.152 4.393 4.556 -0.019 0.000 0.316 320 H C 1.333 176.538 175.328 -0.205 0.000 1.107 320 H CA 1.075 56.883 56.048 -0.400 0.000 1.133 320 H CB -1.222 28.215 29.762 -0.541 0.000 1.459 320 H HN 1.114 nan 8.280 nan 0.000 0.411 321 G N -1.695 107.060 108.800 -0.076 0.000 2.147 321 G HA2 -0.216 3.732 3.960 -0.019 0.000 0.244 321 G HA3 -0.216 3.732 3.960 -0.019 0.000 0.244 321 G C -0.039 174.856 174.900 -0.008 0.000 1.005 321 G CA 0.120 45.198 45.100 -0.037 0.000 0.713 321 G HN 0.594 nan 8.290 nan 0.000 0.515 322 V N 0.401 120.326 119.914 0.019 0.000 2.531 322 V HA 0.497 4.606 4.120 -0.019 0.000 0.301 322 V C -0.266 175.852 176.094 0.041 0.000 1.034 322 V CA -1.050 61.279 62.300 0.049 0.000 0.865 322 V CB 1.957 33.841 31.823 0.101 0.000 0.995 322 V HN 0.290 nan 8.190 nan 0.000 0.424 323 D N 3.707 124.114 120.400 0.012 0.000 2.338 323 D HA 0.188 4.817 4.640 -0.019 0.000 0.255 323 D C 0.373 176.678 176.300 0.009 0.000 1.237 323 D CA -0.100 53.889 54.000 -0.019 0.000 0.883 323 D CB 1.527 42.310 40.800 -0.029 0.000 1.087 323 D HN 0.279 nan 8.370 nan 0.000 0.485 324 L N 3.189 124.397 121.223 -0.024 0.000 2.529 324 L HA -0.005 4.324 4.340 -0.019 0.000 0.223 324 L C 2.441 179.358 176.870 0.079 0.000 1.113 324 L CA 0.516 55.384 54.840 0.046 0.000 0.861 324 L CB -0.811 41.182 42.059 -0.110 0.000 1.012 324 L HN 0.513 nan 8.230 nan 0.000 0.461 325 S N -0.211 115.475 115.700 -0.024 0.000 2.402 325 S HA -0.253 4.206 4.470 -0.019 0.000 0.233 325 S C 2.118 176.759 174.600 0.069 0.000 1.030 325 S CA 1.079 59.264 58.200 -0.025 0.000 1.003 325 S CB -0.573 62.541 63.200 -0.145 0.000 0.813 325 S HN 0.330 nan 8.310 nan 0.000 0.477 326 A N 1.058 123.914 122.820 0.061 0.000 2.186 326 A HA 0.221 4.529 4.320 -0.019 0.000 0.219 326 A C 2.085 179.706 177.584 0.062 0.000 1.159 326 A CA 1.100 53.172 52.037 0.058 0.000 0.680 326 A CB -0.607 18.420 19.000 0.044 0.000 0.787 326 A HN 0.619 nan 8.150 nan 0.000 0.467 327 L N -2.064 119.217 121.223 0.097 0.000 2.640 327 L HA 0.046 4.375 4.340 -0.019 0.000 0.230 327 L C 2.976 179.873 176.870 0.044 0.000 1.123 327 L CA 0.400 55.259 54.840 0.032 0.000 0.900 327 L CB -0.325 41.713 42.059 -0.035 0.000 1.146 327 L HN 0.482 nan 8.230 nan 0.000 0.484 328 R N 0.903 121.485 120.500 0.137 0.000 2.113 328 R HA -0.157 4.172 4.340 -0.019 0.000 0.244 328 R C 2.136 178.473 176.300 0.063 0.000 1.142 328 R CA 1.945 58.133 56.100 0.146 0.000 0.953 328 R CB -2.106 28.297 30.300 0.172 0.000 0.860 328 R HN 0.473 nan 8.270 nan 0.000 0.438 329 G N 0.098 108.923 108.800 0.042 0.000 2.514 329 G HA2 -0.053 3.896 3.960 -0.019 0.000 0.217 329 G HA3 -0.053 3.896 3.960 -0.019 0.000 0.217 329 G C 2.058 176.965 174.900 0.011 0.000 1.198 329 G CA 2.058 47.172 45.100 0.023 0.000 0.780 329 G HN 0.969 nan 8.290 nan 0.000 0.565 330 A N 1.048 123.854 122.820 -0.022 0.000 1.940 330 A HA 0.210 4.519 4.320 -0.019 0.000 0.219 330 A C 2.835 180.380 177.584 -0.066 0.000 1.176 330 A CA 2.471 54.475 52.037 -0.055 0.000 0.631 330 A CB -0.843 18.093 19.000 -0.106 0.000 0.814 330 A HN 0.928 nan 8.150 nan 0.000 0.446 331 A N -0.560 122.205 122.820 -0.091 0.000 1.883 331 A HA -0.029 4.280 4.320 -0.019 0.000 0.217 331 A C 2.255 179.980 177.584 0.235 0.000 1.186 331 A CA 1.872 53.894 52.037 -0.025 0.000 0.624 331 A CB -1.007 17.999 19.000 0.010 0.000 0.822 331 A HN 0.394 nan 8.150 nan 0.000 0.444 332 V N 1.345 121.371 119.914 0.187 0.000 2.255 332 V HA -0.295 3.814 4.120 -0.019 0.000 0.247 332 V C 2.289 178.589 176.094 0.342 0.000 1.051 332 V CA 2.338 64.787 62.300 0.248 0.000 1.018 332 V CB -0.951 30.875 31.823 0.004 0.000 0.641 332 V HN 0.650 nan 8.190 nan 0.000 0.445 333 D N -0.181 120.327 120.400 0.180 0.000 2.103 333 D HA -0.270 4.359 4.640 -0.019 0.000 0.190 333 D C 2.011 178.432 176.300 0.203 0.000 0.997 333 D CA 1.678 55.789 54.000 0.185 0.000 0.833 333 D CB -0.524 40.333 40.800 0.095 0.000 0.961 333 D HN 0.603 nan 8.370 nan 0.000 0.447 334 E N 0.189 120.446 120.200 0.096 0.000 2.068 334 E HA -0.258 4.081 4.350 -0.019 0.000 0.207 334 E C 2.286 178.900 176.600 0.022 0.000 1.032 334 E CA 1.364 57.758 56.400 -0.009 0.000 0.839 334 E CB -0.292 29.311 29.700 -0.161 0.000 0.758 334 E HN 0.408 nan 8.360 nan 0.000 0.457 335 Y N -1.256 119.112 120.300 0.114 0.000 2.224 335 Y HA -0.183 4.355 4.550 -0.019 0.000 0.289 335 Y C 1.930 177.827 175.900 -0.006 0.000 1.146 335 Y CA 1.087 59.208 58.100 0.035 0.000 1.182 335 Y CB -0.025 38.465 38.460 0.050 0.000 0.983 335 Y HN 0.104 nan 8.280 nan 0.000 0.524 336 F N -0.936 119.159 119.950 0.242 0.000 2.765 336 F HA 0.106 4.622 4.527 -0.018 0.000 0.302 336 F C 1.635 177.543 175.800 0.180 0.000 1.111 336 F CA 0.338 58.476 58.000 0.231 0.000 1.359 336 F CB -0.108 39.054 39.000 0.270 0.000 1.097 336 F HN -0.143 nan 8.300 nan 0.000 0.577 337 R N -0.260 120.387 120.500 0.245 0.000 2.297 337 R HA 0.071 4.399 4.340 -0.019 0.000 0.197 337 R C 0.372 176.735 176.300 0.105 0.000 0.943 337 R CA 0.165 56.360 56.100 0.158 0.000 1.038 337 R CB -0.004 30.358 30.300 0.104 0.000 0.957 337 R HN 0.288 nan 8.270 nan 0.000 0.484 338 Q N 1.718 121.569 119.800 0.085 0.000 2.314 338 Q HA 0.196 4.525 4.340 -0.019 0.000 0.257 338 Q C -2.356 173.681 176.000 0.062 0.000 0.975 338 Q CA -2.054 53.778 55.803 0.048 0.000 0.933 338 Q CB 1.238 29.993 28.738 0.029 0.000 1.195 338 Q HN -0.062 nan 8.270 nan 0.000 0.426 339 P HA 0.024 nan 4.420 nan 0.000 0.271 339 P C -0.833 176.458 177.300 -0.015 0.000 1.216 339 P CA -0.190 62.925 63.100 0.025 0.000 0.776 339 P CB 0.706 32.399 31.700 -0.013 0.000 0.881 340 V N 3.855 123.776 119.914 0.013 0.000 2.407 340 V HA 0.221 4.330 4.120 -0.019 0.000 0.278 340 V C 0.234 176.253 176.094 -0.125 0.000 1.037 340 V CA -0.534 61.740 62.300 -0.042 0.000 0.900 340 V CB 1.578 33.426 31.823 0.041 0.000 0.983 340 V HN 0.223 nan 8.190 nan 0.000 0.459 341 V N 6.000 125.753 119.914 -0.268 0.000 2.328 341 V HA 0.651 4.759 4.120 -0.019 0.000 0.278 341 V C -0.400 175.632 176.094 -0.103 0.000 1.021 341 V CA -0.172 62.008 62.300 -0.201 0.000 0.838 341 V CB 1.054 32.634 31.823 -0.405 0.000 0.999 341 V HN 1.161 nan 8.190 nan 0.000 0.447 342 D N 2.261 122.629 120.400 -0.052 0.000 2.769 342 D HA 0.205 4.834 4.640 -0.019 0.000 0.309 342 D C -0.628 175.677 176.300 0.008 0.000 1.315 342 D CA -0.439 53.501 54.000 -0.101 0.000 0.780 342 D CB 1.831 42.598 40.800 -0.055 0.000 1.312 342 D HN 0.304 nan 8.370 nan 0.000 0.437 343 T N -1.041 113.505 114.554 -0.014 0.000 2.936 343 T HA 0.814 5.153 4.350 -0.019 0.000 0.282 343 T C -1.053 173.623 174.700 -0.040 0.000 1.003 343 T CA -0.579 61.449 62.100 -0.120 0.000 1.005 343 T CB 0.250 69.069 68.868 -0.081 0.000 1.097 343 T HN 0.426 nan 8.240 nan 0.000 0.532 344 F N -0.159 119.758 119.950 -0.055 0.000 2.678 344 F HA 0.507 5.023 4.527 -0.018 0.000 0.308 344 F C -0.932 174.828 175.800 -0.067 0.000 1.118 344 F CA -1.495 56.466 58.000 -0.065 0.000 0.959 344 F CB 0.651 39.590 39.000 -0.101 0.000 1.305 344 F HN 0.329 nan 8.300 nan 0.000 0.443 345 D N 3.303 123.831 120.400 0.214 0.000 2.417 345 D HA 0.032 4.661 4.640 -0.019 0.000 0.250 345 D C 1.551 177.984 176.300 0.220 0.000 1.166 345 D CA -0.092 53.984 54.000 0.128 0.000 0.881 345 D CB 1.077 41.929 40.800 0.087 0.000 1.164 345 D HN 0.719 nan 8.370 nan 0.000 0.467 346 I N 2.416 123.056 120.570 0.116 0.000 2.953 346 I HA -0.219 3.940 4.170 -0.019 0.000 0.271 346 I C 1.726 177.915 176.117 0.121 0.000 1.286 346 I CA 1.111 62.488 61.300 0.129 0.000 1.449 346 I CB -1.404 36.594 38.000 -0.002 0.000 1.086 346 I HN 0.326 nan 8.210 nan 0.000 0.483 347 R N 2.378 122.935 120.500 0.094 0.000 2.235 347 R HA 0.053 4.381 4.340 -0.019 0.000 0.213 347 R C 2.117 178.453 176.300 0.061 0.000 1.059 347 R CA 1.492 57.629 56.100 0.062 0.000 0.997 347 R CB -1.546 28.774 30.300 0.034 0.000 0.884 347 R HN 0.873 nan 8.270 nan 0.000 0.462 348 I N -2.357 118.264 120.570 0.087 0.000 2.876 348 I HA 0.197 4.356 4.170 -0.019 0.000 0.264 348 I C 0.563 176.730 176.117 0.082 0.000 1.204 348 I CA -0.091 61.251 61.300 0.071 0.000 1.485 348 I CB -0.089 37.935 38.000 0.041 0.000 1.103 348 I HN 0.061 nan 8.210 nan 0.000 0.446 349 L N 1.640 122.922 121.223 0.098 0.000 2.485 349 L HA 0.132 4.460 4.340 -0.019 0.000 0.275 349 L C 0.817 177.757 176.870 0.116 0.000 1.207 349 L CA 0.353 55.258 54.840 0.107 0.000 0.855 349 L CB 0.847 43.006 42.059 0.168 0.000 1.114 349 L HN 0.335 nan 8.230 nan 0.000 0.485 350 M N 2.716 122.343 119.600 0.046 0.000 2.347 350 M HA 0.370 4.839 4.480 -0.019 0.000 0.302 350 M C -0.131 176.166 176.300 -0.005 0.000 1.051 350 M CA 0.081 55.422 55.300 0.069 0.000 0.988 350 M CB 0.797 33.387 32.600 -0.015 0.000 1.475 350 M HN 0.740 nan 8.290 nan 0.000 0.530 351 A N -0.108 122.708 122.820 -0.007 0.000 2.586 351 A HA 0.693 5.001 4.320 -0.019 0.000 0.291 351 A C -0.748 176.915 177.584 0.132 0.000 1.062 351 A CA -0.786 51.277 52.037 0.043 0.000 0.666 351 A CB 0.603 19.627 19.000 0.039 0.000 1.281 351 A HN 0.119 nan 8.150 nan 0.000 0.421 352 K N 0.588 121.107 120.400 0.198 0.000 2.382 352 K HA 0.590 4.899 4.320 -0.019 0.000 0.275 352 K C 0.566 177.374 176.600 0.346 0.000 1.009 352 K CA 0.347 56.773 56.287 0.232 0.000 0.970 352 K CB -0.258 32.355 32.500 0.188 0.000 0.934 352 K HN 2.116 nan 8.250 nan 0.000 0.479 353 S N -0.135 115.765 115.700 0.333 0.000 2.580 353 S HA 0.415 4.874 4.470 -0.019 0.000 0.274 353 S C 0.402 175.152 174.600 0.250 0.000 1.329 353 S CA -0.142 58.259 58.200 0.335 0.000 1.036 353 S CB 1.037 64.401 63.200 0.274 0.000 0.919 353 S HN 1.643 nan 8.310 nan 0.000 0.515 354 V N 1.541 121.537 119.914 0.137 0.000 2.509 354 V HA 0.614 4.723 4.120 -0.019 0.000 0.284 354 V C -0.132 175.887 176.094 -0.125 0.000 1.047 354 V CA -0.906 61.373 62.300 -0.035 0.000 0.952 354 V CB 0.734 32.464 31.823 -0.155 0.000 0.988 354 V HN 1.129 nan 8.190 nan 0.000 0.469 355 K N 4.975 125.244 120.400 -0.219 0.000 2.095 355 K HA 0.493 4.802 4.320 -0.019 0.000 0.252 355 K C -1.620 174.908 176.600 -0.119 0.000 0.977 355 K CA -0.749 55.257 56.287 -0.468 0.000 0.900 355 K CB 1.769 33.823 32.500 -0.744 0.000 1.060 355 K HN 0.833 nan 8.250 nan 0.000 0.449 356 Y N 1.015 121.198 120.300 -0.195 0.000 2.338 356 Y HA 0.260 4.799 4.550 -0.019 0.000 0.333 356 Y C -1.360 174.515 175.900 -0.041 0.000 0.968 356 Y CA -0.419 57.645 58.100 -0.059 0.000 1.123 356 Y CB 2.110 40.589 38.460 0.031 0.000 1.165 356 Y HN 0.718 nan 8.280 nan 0.000 0.452 357 T N 6.126 120.399 114.554 -0.470 0.000 2.795 357 T HA 0.484 4.823 4.350 -0.019 0.000 0.282 357 T C -0.939 173.510 174.700 -0.419 0.000 0.980 357 T CA -0.552 61.351 62.100 -0.328 0.000 1.012 357 T CB 1.060 69.785 68.868 -0.238 0.000 0.936 357 T HN 0.396 nan 8.240 nan 0.000 0.457 358 V N 4.524 124.262 119.914 -0.293 0.000 2.326 358 V HA 0.329 4.438 4.120 -0.019 0.000 0.281 358 V C 0.199 175.947 176.094 -0.577 0.000 1.015 358 V CA -1.104 61.012 62.300 -0.306 0.000 0.823 358 V CB 1.111 32.877 31.823 -0.094 0.000 1.009 358 V HN 0.764 nan 8.190 nan 0.000 0.436 359 N N 4.004 122.482 118.700 -0.370 0.000 2.401 359 N HA 0.209 4.938 4.740 -0.019 0.000 0.255 359 N C 0.480 175.862 175.510 -0.214 0.000 1.110 359 N CA -0.222 52.639 53.050 -0.315 0.000 0.949 359 N CB 0.622 39.013 38.487 -0.161 0.000 1.110 359 N HN 0.428 nan 8.380 nan 0.000 0.490 360 F N 2.392 122.352 119.950 0.016 0.000 2.502 360 F HA -0.003 4.513 4.527 -0.018 0.000 0.298 360 F C 1.774 177.559 175.800 -0.025 0.000 1.111 360 F CA 0.002 58.017 58.000 0.025 0.000 1.445 360 F CB -0.089 38.965 39.000 0.091 0.000 1.081 360 F HN 0.418 nan 8.300 nan 0.000 0.558 361 L N -0.136 121.160 121.223 0.121 0.000 2.141 361 L HA -0.124 4.204 4.340 -0.019 0.000 0.209 361 L C 1.914 178.800 176.870 0.027 0.000 1.094 361 L CA 1.694 56.567 54.840 0.056 0.000 0.763 361 L CB -0.737 41.340 42.059 0.030 0.000 0.908 361 L HN 0.199 nan 8.230 nan 0.000 0.437 362 E N -1.571 118.641 120.200 0.020 0.000 2.485 362 E HA 0.255 4.594 4.350 -0.019 0.000 0.213 362 E C 0.687 177.298 176.600 0.018 0.000 0.923 362 E CA 0.174 56.577 56.400 0.005 0.000 1.054 362 E CB 0.457 30.149 29.700 -0.013 0.000 1.077 362 E HN 0.275 nan 8.360 nan 0.000 0.509 363 A N 2.299 125.148 122.820 0.049 0.000 2.545 363 A HA 0.320 4.629 4.320 -0.019 0.000 0.253 363 A C 0.425 178.054 177.584 0.075 0.000 1.074 363 A CA 0.458 52.543 52.037 0.080 0.000 0.760 363 A CB -0.262 18.835 19.000 0.160 0.000 1.005 363 A HN 0.154 nan 8.150 nan 0.000 0.506 364 K N 1.986 122.414 120.400 0.047 0.000 2.174 364 K HA 0.293 4.602 4.320 -0.019 0.000 0.275 364 K C 0.823 177.458 176.600 0.059 0.000 1.015 364 K CA 0.187 56.490 56.287 0.027 0.000 0.933 364 K CB 0.316 32.811 32.500 -0.009 0.000 1.025 364 K HN 0.949 nan 8.250 nan 0.000 0.463 365 E N 1.246 121.486 120.200 0.067 0.000 2.265 365 E HA -0.126 4.213 4.350 -0.019 0.000 0.196 365 E C 1.623 178.290 176.600 0.112 0.000 0.996 365 E CA 1.608 58.088 56.400 0.132 0.000 0.832 365 E CB -0.165 29.635 29.700 0.166 0.000 0.756 365 E HN 0.793 nan 8.360 nan 0.000 0.491 366 G N 0.488 109.247 108.800 -0.068 0.000 2.572 366 G HA2 -0.173 3.776 3.960 -0.019 0.000 0.216 366 G HA3 -0.173 3.776 3.960 -0.019 0.000 0.216 366 G C 0.920 175.684 174.900 -0.225 0.000 1.133 366 G CA 0.518 45.370 45.100 -0.414 0.000 0.791 366 G HN 0.219 nan 8.290 nan 0.000 0.538 367 D N 0.622 121.005 120.400 -0.028 0.000 2.264 367 D HA -0.036 4.592 4.640 -0.019 0.000 0.208 367 D C 2.187 178.543 176.300 0.092 0.000 0.966 367 D CA 0.503 54.522 54.000 0.033 0.000 0.864 367 D CB 0.020 40.855 40.800 0.059 0.000 0.933 367 D HN 0.350 nan 8.370 nan 0.000 0.499 368 L N -0.288 121.040 121.223 0.175 0.000 2.607 368 L HA 0.111 4.440 4.340 -0.019 0.000 0.228 368 L C 1.455 178.487 176.870 0.271 0.000 1.123 368 L CA -0.008 54.946 54.840 0.190 0.000 0.890 368 L CB -0.115 42.089 42.059 0.243 0.000 1.103 368 L HN -0.029 nan 8.230 nan 0.000 0.468 369 H N 0.387 119.473 119.070 0.027 0.000 2.353 369 H HA 0.038 4.583 4.556 -0.019 0.000 0.300 369 H C 0.958 176.287 175.328 0.002 0.000 1.090 369 H CA 0.917 56.953 56.048 -0.019 0.000 1.327 369 H CB 0.065 29.814 29.762 -0.022 0.000 1.383 369 H HN 0.102 nan 8.280 nan 0.000 0.508 370 R N 0.570 121.157 120.500 0.146 0.000 2.575 370 R HA 0.332 4.661 4.340 -0.019 0.000 0.292 370 R C -1.578 174.732 176.300 0.017 0.000 1.246 370 R CA -0.326 55.818 56.100 0.073 0.000 0.973 370 R CB 0.381 30.715 30.300 0.056 0.000 1.187 370 R HN 0.040 nan 8.270 nan 0.000 0.478 371 I N 2.825 123.364 120.570 -0.053 0.000 2.339 371 I HA 0.261 4.420 4.170 -0.019 0.000 0.290 371 I C -0.080 175.931 176.117 -0.176 0.000 0.994 371 I CA -0.431 60.768 61.300 -0.169 0.000 1.191 371 I CB 1.783 39.526 38.000 -0.428 0.000 1.343 371 I HN 0.472 nan 8.210 nan 0.000 0.458 372 E N 7.594 127.714 120.200 -0.133 0.000 2.114 372 E HA 0.486 4.824 4.350 -0.019 0.000 0.266 372 E C -1.093 175.415 176.600 -0.152 0.000 0.896 372 E CA -0.517 55.825 56.400 -0.096 0.000 0.750 372 E CB 0.978 30.667 29.700 -0.018 0.000 1.121 372 E HN 0.533 nan 8.360 nan 0.000 0.413 373 I N 7.347 127.818 120.570 -0.166 0.000 2.371 373 I HA 0.318 4.477 4.170 -0.019 0.000 0.282 373 I C -2.221 173.955 176.117 0.098 0.000 1.031 373 I CA -2.339 58.899 61.300 -0.104 0.000 1.180 373 I CB 1.047 38.940 38.000 -0.179 0.000 1.336 373 I HN 0.353 nan 8.210 nan 0.000 0.467 374 P HA 0.367 nan 4.420 nan 0.000 0.276 374 P C -1.032 176.290 177.300 0.036 0.000 1.244 374 P CA -0.200 62.877 63.100 -0.039 0.000 0.801 374 P CB 0.561 32.224 31.700 -0.062 0.000 1.006 375 F N -3.076 116.807 119.950 -0.111 0.000 2.615 375 F HA 0.787 5.303 4.527 -0.018 0.000 0.312 375 F C -0.837 174.777 175.800 -0.310 0.000 1.119 375 F CA -1.362 56.468 58.000 -0.283 0.000 0.979 375 F CB 0.659 39.435 39.000 -0.373 0.000 1.266 375 F HN 0.228 nan 8.300 nan 0.000 0.444 376 K N 2.871 123.119 120.400 -0.254 0.000 2.450 376 K HA 0.731 5.040 4.320 -0.019 0.000 0.257 376 K C -2.197 174.193 176.600 -0.351 0.000 0.953 376 K CA -0.507 55.634 56.287 -0.244 0.000 0.844 376 K CB 1.013 33.395 32.500 -0.196 0.000 1.103 376 K HN 0.569 nan 8.250 nan 0.000 0.429 377 F N 2.211 122.131 119.950 -0.050 0.000 2.420 377 F HA 0.404 4.920 4.527 -0.019 0.000 0.342 377 F C 0.805 176.451 175.800 -0.257 0.000 1.113 377 F CA -0.709 57.250 58.000 -0.069 0.000 1.059 377 F CB 1.793 40.803 39.000 0.016 0.000 1.128 377 F HN 0.542 nan 8.300 nan 0.000 0.475 378 H N 5.063 124.260 119.070 0.211 0.000 2.641 378 H HA 0.262 4.807 4.556 -0.019 0.000 0.295 378 H C -0.177 175.190 175.328 0.066 0.000 1.070 378 H CA -0.720 55.387 56.048 0.098 0.000 1.257 378 H CB 0.903 30.695 29.762 0.051 0.000 1.393 378 H HN 0.333 nan 8.280 nan 0.000 0.464 379 M N 3.969 123.623 119.600 0.091 0.000 2.238 379 M HA -0.021 4.448 4.480 -0.019 0.000 0.350 379 M C 1.250 177.521 176.300 -0.048 0.000 1.321 379 M CA 0.145 55.449 55.300 0.006 0.000 1.097 379 M CB 0.276 32.854 32.600 -0.036 0.000 1.713 379 M HN 0.565 nan 8.290 nan 0.000 0.455 380 L N 2.826 123.954 121.223 -0.158 0.000 2.567 380 L HA 0.089 4.418 4.340 -0.019 0.000 0.225 380 L C 0.154 176.664 176.870 -0.599 0.000 1.119 380 L CA 0.382 54.993 54.840 -0.381 0.000 0.871 380 L CB -0.168 41.588 42.059 -0.505 0.000 1.036 380 L HN 0.579 nan 8.230 nan 0.000 0.459 381 H N -1.225 117.838 119.070 -0.012 0.000 2.947 381 H HA 0.303 4.848 4.556 -0.019 0.000 0.354 381 H C -0.555 174.739 175.328 -0.057 0.000 1.085 381 H CA -0.971 55.064 56.048 -0.022 0.000 1.253 381 H CB 1.641 31.396 29.762 -0.013 0.000 1.757 381 H HN -0.162 nan 8.280 nan 0.000 0.523 382 S N 1.161 116.903 115.700 0.070 0.000 2.562 382 S HA 0.539 4.998 4.470 -0.019 0.000 0.281 382 S C 0.924 175.543 174.600 0.032 0.000 1.333 382 S CA 0.486 58.672 58.200 -0.024 0.000 1.052 382 S CB 1.135 64.335 63.200 0.000 0.000 0.884 382 S HN 0.986 nan 8.310 nan 0.000 0.506 383 G N 0.838 109.643 108.800 0.009 0.000 2.356 383 G HA2 0.281 4.230 3.960 -0.019 0.000 0.300 383 G HA3 0.281 4.230 3.960 -0.019 0.000 0.300 383 G C -1.989 172.976 174.900 0.107 0.000 1.331 383 G CA -1.148 44.029 45.100 0.128 0.000 0.905 383 G HN 0.469 nan 8.290 nan 0.000 0.587 384 L N 0.296 121.554 121.223 0.058 0.000 2.380 384 L HA 0.510 4.838 4.340 -0.019 0.000 0.273 384 L C 0.715 177.357 176.870 -0.381 0.000 1.138 384 L CA -0.581 54.164 54.840 -0.159 0.000 0.832 384 L CB 1.282 43.123 42.059 -0.363 0.000 1.124 384 L HN 0.391 nan 8.230 nan 0.000 0.454 385 V N 4.661 124.354 119.914 -0.369 0.000 2.318 385 V HA 0.161 4.270 4.120 -0.019 0.000 0.271 385 V C 0.641 176.432 176.094 -0.505 0.000 1.030 385 V CA -0.360 61.703 62.300 -0.395 0.000 0.844 385 V CB 0.554 32.258 31.823 -0.198 0.000 1.015 385 V HN 0.726 nan 8.190 nan 0.000 0.460 386 H N 3.210 121.905 119.070 -0.625 0.000 2.539 386 H HA 0.485 5.030 4.556 -0.019 0.000 0.267 386 H C 1.120 175.890 175.328 -0.930 0.000 0.982 386 H CA 0.772 56.415 56.048 -0.675 0.000 1.146 386 H CB 0.611 30.030 29.762 -0.571 0.000 1.382 386 H HN 0.910 nan 8.280 nan 0.000 0.577 387 G N -0.371 107.688 108.800 -1.235 0.000 2.302 387 G HA2 0.010 3.959 3.960 -0.019 0.000 0.264 387 G HA3 0.010 3.959 3.960 -0.019 0.000 0.264 387 G C -1.838 172.551 174.900 -0.852 0.000 1.335 387 G CA -1.033 43.166 45.100 -1.501 0.000 0.982 387 G HN 0.048 nan 8.290 nan 0.000 0.473 388 L N 0.597 121.616 121.223 -0.341 0.000 2.362 388 L HA 0.752 5.080 4.340 -0.019 0.000 0.275 388 L C 0.660 177.445 176.870 -0.142 0.000 0.998 388 L CA -0.867 53.805 54.840 -0.280 0.000 0.820 388 L CB 1.962 43.673 42.059 -0.580 0.000 1.270 388 L HN 1.044 nan 8.230 nan 0.000 0.415 389 A N 2.935 125.642 122.820 -0.189 0.000 2.310 389 A HA 0.802 5.111 4.320 -0.019 0.000 0.299 389 A C -1.092 176.312 177.584 -0.299 0.000 1.147 389 A CA -0.123 51.835 52.037 -0.132 0.000 0.818 389 A CB 0.320 19.305 19.000 -0.025 0.000 1.096 389 A HN 0.502 nan 8.150 nan 0.000 0.495 390 F N 0.687 120.749 119.950 0.186 0.000 2.551 390 F HA 0.672 5.187 4.527 -0.019 0.000 0.316 390 F C -0.205 175.786 175.800 0.319 0.000 1.089 390 F CA -0.132 57.929 58.000 0.102 0.000 0.915 390 F CB 1.843 40.903 39.000 0.099 0.000 1.186 390 F HN 0.879 nan 8.300 nan 0.000 0.456 391 W N 2.884 124.392 121.300 0.345 0.000 3.025 391 W HA 0.785 5.434 4.660 -0.019 0.000 0.343 391 W C -2.371 174.308 176.519 0.267 0.000 1.246 391 W CA -2.126 55.346 57.345 0.212 0.000 1.178 391 W CB 0.722 30.206 29.460 0.039 0.000 1.463 391 W HN 0.438 nan 8.180 nan 0.000 0.578 392 F N 0.481 120.627 119.950 0.327 0.000 2.588 392 F HA 0.745 5.260 4.527 -0.019 0.000 0.310 392 F C -1.023 174.912 175.800 0.225 0.000 1.082 392 F CA -1.194 56.911 58.000 0.176 0.000 0.929 392 F CB 1.722 40.686 39.000 -0.060 0.000 1.254 392 F HN 0.239 nan 8.300 nan 0.000 0.455 393 D N 1.839 122.487 120.400 0.413 0.000 2.269 393 D HA 0.637 5.266 4.640 -0.019 0.000 0.244 393 D C -1.176 175.393 176.300 0.448 0.000 0.992 393 D CA -0.462 53.758 54.000 0.368 0.000 0.894 393 D CB 2.831 43.867 40.800 0.394 0.000 1.248 393 D HN 0.543 nan 8.370 nan 0.000 0.468 394 V N 0.112 120.244 119.914 0.362 0.000 2.841 394 V HA 0.731 4.840 4.120 -0.019 0.000 0.310 394 V C -1.342 174.609 176.094 -0.240 0.000 1.090 394 V CA -0.588 61.762 62.300 0.083 0.000 0.930 394 V CB 2.024 33.864 31.823 0.028 0.000 1.014 394 V HN 0.734 nan 8.190 nan 0.000 0.425 395 A N 5.153 127.572 122.820 -0.667 0.000 2.332 395 A HA 0.808 5.117 4.320 -0.019 0.000 0.300 395 A C -1.192 175.839 177.584 -0.922 0.000 1.153 395 A CA -0.344 51.008 52.037 -1.141 0.000 0.764 395 A CB 0.604 18.502 19.000 -1.837 0.000 1.174 395 A HN 0.642 nan 8.150 nan 0.000 0.467 396 F N 2.861 122.381 119.950 -0.717 0.000 2.375 396 F HA 0.377 4.893 4.527 -0.018 0.000 0.362 396 F C 0.343 175.706 175.800 -0.728 0.000 1.129 396 F CA -0.147 57.318 58.000 -0.892 0.000 1.154 396 F CB 0.908 39.234 39.000 -1.124 0.000 1.205 396 F HN 0.377 nan 8.300 nan 0.000 0.513 397 I N 3.938 124.281 120.570 -0.378 0.000 2.282 397 I HA 0.339 4.498 4.170 -0.019 0.000 0.290 397 I C 0.777 176.943 176.117 0.082 0.000 1.090 397 I CA -0.116 61.097 61.300 -0.145 0.000 1.231 397 I CB 0.213 38.147 38.000 -0.110 0.000 1.434 397 I HN 0.675 nan 8.210 nan 0.000 0.487 398 G N 2.767 111.645 108.800 0.129 0.000 0.000 398 G HA2 0.277 4.226 3.960 -0.019 0.000 0.000 398 G HA3 0.277 4.226 3.960 -0.019 0.000 0.000 398 G C 0.495 175.462 174.900 0.111 0.000 0.000 398 G CA -0.351 44.908 45.100 0.265 0.000 0.000 398 G HN 0.434 nan 8.290 nan 0.000 0.000 399 S N -0.916 114.825 115.700 0.068 0.000 2.461 399 S HA 0.017 4.476 4.470 -0.019 0.000 0.228 399 S C 1.930 176.537 174.600 0.011 0.000 1.005 399 S CA 0.547 58.757 58.200 0.016 0.000 0.942 399 S CB -0.189 62.997 63.200 -0.024 0.000 0.776 399 S HN 0.440 nan 8.310 nan 0.000 0.514 400 I N -0.560 120.022 120.570 0.020 0.000 4.035 400 I HA 0.340 4.499 4.170 -0.019 0.000 0.321 400 I C 0.293 176.435 176.117 0.043 0.000 1.289 400 I CA 0.417 61.729 61.300 0.020 0.000 1.236 400 I CB 0.362 38.362 38.000 -0.001 0.000 1.076 400 I HN 0.153 nan 8.210 nan 0.000 0.418 401 M N -0.339 119.293 119.600 0.053 0.000 2.484 401 M HA 0.206 4.675 4.480 -0.019 0.000 0.292 401 M C -1.432 174.882 176.300 0.024 0.000 1.123 401 M CA -0.216 55.113 55.300 0.049 0.000 0.910 401 M CB 2.479 35.113 32.600 0.057 0.000 1.782 401 M HN -0.257 nan 8.290 nan 0.000 0.512 402 T N 2.679 117.236 114.554 0.006 0.000 2.744 402 T HA 0.569 4.908 4.350 -0.019 0.000 0.291 402 T C -0.713 173.944 174.700 -0.072 0.000 0.957 402 T CA -0.426 61.620 62.100 -0.089 0.000 1.002 402 T CB 0.837 69.655 68.868 -0.083 0.000 0.919 402 T HN 0.342 nan 8.240 nan 0.000 0.468 403 V N 3.959 123.787 119.914 -0.143 0.000 2.513 403 V HA 0.479 4.588 4.120 -0.019 0.000 0.299 403 V C -0.874 175.175 176.094 -0.075 0.000 1.035 403 V CA -1.037 61.243 62.300 -0.033 0.000 0.889 403 V CB 1.615 33.409 31.823 -0.049 0.000 0.988 403 V HN 0.862 nan 8.190 nan 0.000 0.440 404 W N 4.771 126.120 121.300 0.082 0.000 2.520 404 W HA 0.686 5.334 4.660 -0.019 0.000 0.323 404 W C -0.509 176.075 176.519 0.108 0.000 1.062 404 W CA -0.560 56.835 57.345 0.083 0.000 1.215 404 W CB 1.697 31.180 29.460 0.038 0.000 1.340 404 W HN 0.370 nan 8.180 nan 0.000 0.516 405 L N 4.019 125.465 121.223 0.370 0.000 2.318 405 L HA 0.559 4.887 4.340 -0.019 0.000 0.277 405 L C -0.287 176.713 176.870 0.216 0.000 1.008 405 L CA -0.236 54.780 54.840 0.293 0.000 0.846 405 L CB 0.967 43.250 42.059 0.373 0.000 1.220 405 L HN 0.233 nan 8.230 nan 0.000 0.423 406 S N 2.024 117.798 115.700 0.124 0.000 2.565 406 S HA 0.601 5.060 4.470 -0.019 0.000 0.290 406 S C 0.732 175.246 174.600 -0.144 0.000 1.150 406 S CA 0.161 58.363 58.200 0.002 0.000 1.058 406 S CB 1.171 64.355 63.200 -0.026 0.000 1.032 406 S HN 0.810 nan 8.310 nan 0.000 0.510 407 T N 1.368 115.749 114.554 -0.288 0.000 3.228 407 T HA 0.555 4.893 4.350 -0.019 0.000 0.278 407 T C 0.514 175.016 174.700 -0.330 0.000 1.014 407 T CA 0.029 61.932 62.100 -0.329 0.000 0.904 407 T CB -0.195 68.312 68.868 -0.601 0.000 1.110 407 T HN 0.785 nan 8.240 nan 0.000 0.541 408 A N 2.607 125.155 122.820 -0.453 0.000 2.507 408 A HA 0.451 4.760 4.320 -0.019 0.000 0.235 408 A C -1.032 176.074 177.584 -0.796 0.000 1.070 408 A CA -1.042 50.395 52.037 -1.001 0.000 0.768 408 A CB 0.108 18.644 19.000 -0.774 0.000 1.011 408 A HN 0.292 nan 8.150 nan 0.000 0.502 409 P HA -0.058 nan 4.420 nan 0.000 0.230 409 P C 1.338 178.346 177.300 -0.487 0.000 1.158 409 P CA 1.656 64.314 63.100 -0.737 0.000 0.769 409 P CB -0.019 31.169 31.700 -0.852 0.000 0.807 410 T N -4.773 109.496 114.554 -0.475 0.000 3.014 410 T HA 0.047 4.386 4.350 -0.019 0.000 0.263 410 T C 0.872 175.430 174.700 -0.237 0.000 1.078 410 T CA 0.480 62.401 62.100 -0.299 0.000 1.135 410 T CB -0.258 68.450 68.868 -0.266 0.000 0.895 410 T HN -0.051 nan 8.240 nan 0.000 0.480 411 E N 2.210 122.249 120.200 -0.269 0.000 2.280 411 E HA 0.468 4.807 4.350 -0.019 0.000 0.261 411 E C -2.498 174.006 176.600 -0.159 0.000 1.088 411 E CA -2.634 53.654 56.400 -0.186 0.000 0.915 411 E CB 0.052 29.644 29.700 -0.180 0.000 1.141 411 E HN 0.195 nan 8.360 nan 0.000 0.433 412 P HA 0.032 nan 4.420 nan 0.000 0.269 412 P C -0.279 176.966 177.300 -0.091 0.000 1.215 412 P CA -0.495 62.560 63.100 -0.076 0.000 0.780 412 P CB 0.412 32.097 31.700 -0.026 0.000 0.898 413 L N 2.439 123.606 121.223 -0.094 0.000 2.416 413 L HA 0.230 4.559 4.340 -0.019 0.000 0.272 413 L C 0.793 177.581 176.870 -0.137 0.000 1.161 413 L CA 0.796 55.554 54.840 -0.137 0.000 0.845 413 L CB -0.196 41.788 42.059 -0.125 0.000 1.119 413 L HN 0.586 nan 8.230 nan 0.000 0.464 414 T N -0.216 114.226 114.554 -0.186 0.000 2.940 414 T HA 0.343 4.682 4.350 -0.019 0.000 0.288 414 T C 1.156 175.618 174.700 -0.397 0.000 1.045 414 T CA -0.052 61.987 62.100 -0.102 0.000 1.018 414 T CB 0.831 69.809 68.868 0.184 0.000 1.151 414 T HN 0.737 nan 8.240 nan 0.000 0.529 415 H N -1.165 117.638 119.070 -0.446 0.000 2.521 415 H HA 0.090 4.636 4.556 -0.017 0.000 0.286 415 H C 1.041 176.168 175.328 -0.334 0.000 1.034 415 H CA 0.496 56.214 56.048 -0.550 0.000 1.278 415 H CB -0.104 29.408 29.762 -0.417 0.000 1.386 415 H HN 0.532 nan 8.280 nan 0.000 0.567 416 W N 0.850 121.884 121.300 -0.443 0.000 2.678 416 W HA 0.020 4.669 4.660 -0.017 0.000 0.256 416 W C 0.063 176.722 176.519 0.233 0.000 1.280 416 W CA 0.650 57.992 57.345 -0.005 0.000 1.345 416 W CB -0.437 29.033 29.460 0.015 0.000 1.118 416 W HN 0.277 nan 8.180 nan 0.000 0.629 417 Y N -0.924 119.479 120.300 0.171 0.000 2.857 417 Y HA -0.400 4.139 4.550 -0.019 0.000 0.463 417 Y C 0.820 176.753 175.900 0.054 0.000 1.175 417 Y CA 1.355 59.467 58.100 0.019 0.000 2.549 417 Y CB -1.612 36.799 38.460 -0.082 0.000 1.208 417 Y HN -0.100 nan 8.280 nan 0.000 0.633 418 Q N -1.145 118.799 119.800 0.241 0.000 2.484 418 Q HA 0.755 5.083 4.340 -0.019 0.000 0.285 418 Q C -1.541 174.635 176.000 0.294 0.000 1.097 418 Q CA -0.829 55.122 55.803 0.247 0.000 0.802 418 Q CB 2.834 31.620 28.738 0.080 0.000 1.444 418 Q HN 0.346 nan 8.270 nan 0.000 0.429 419 V N 0.948 121.083 119.914 0.369 0.000 2.628 419 V HA 0.647 4.756 4.120 -0.019 0.000 0.306 419 V C -0.699 175.595 176.094 0.334 0.000 1.045 419 V CA -0.752 61.718 62.300 0.284 0.000 0.905 419 V CB 1.894 33.873 31.823 0.261 0.000 0.997 419 V HN 0.572 nan 8.190 nan 0.000 0.436 420 R N 2.088 122.700 120.500 0.187 0.000 2.628 420 R HA 0.609 4.938 4.340 -0.019 0.000 0.288 420 R C -1.652 174.777 176.300 0.216 0.000 0.980 420 R CA -0.515 55.652 56.100 0.112 0.000 0.891 420 R CB 2.018 32.124 30.300 -0.323 0.000 1.188 420 R HN 0.659 nan 8.270 nan 0.000 0.450 421 C N 4.250 123.749 119.300 0.331 0.000 2.251 421 C HA 0.393 4.841 4.460 -0.019 0.000 0.323 421 C C 0.347 175.453 174.990 0.193 0.000 1.241 421 C CA -0.782 58.402 59.018 0.278 0.000 1.601 421 C CB -0.257 27.701 27.740 0.364 0.000 2.251 421 C HN 0.649 nan 8.230 nan 0.000 0.488 422 L N 4.327 125.693 121.223 0.239 0.000 2.410 422 L HA 0.317 4.646 4.340 -0.019 0.000 0.273 422 L C -0.002 177.096 176.870 0.380 0.000 1.152 422 L CA -0.056 54.952 54.840 0.279 0.000 0.855 422 L CB 0.209 42.487 42.059 0.366 0.000 1.129 422 L HN 0.471 nan 8.230 nan 0.000 0.463 423 F N 1.772 121.873 119.950 0.251 0.000 2.410 423 F HA 0.116 4.632 4.527 -0.018 0.000 0.334 423 F C 1.509 177.464 175.800 0.257 0.000 1.134 423 F CA -0.511 57.595 58.000 0.176 0.000 1.227 423 F CB 0.451 39.456 39.000 0.008 0.000 1.194 423 F HN 0.536 nan 8.300 nan 0.000 0.571 424 Q N 0.162 120.158 119.800 0.327 0.000 2.172 424 Q HA -0.019 4.310 4.340 -0.019 0.000 0.200 424 Q C 0.281 176.286 176.000 0.007 0.000 0.964 424 Q CA 0.959 56.763 55.803 0.000 0.000 0.855 424 Q CB 0.192 28.881 28.738 -0.081 0.000 0.918 424 Q HN 0.461 nan 8.270 nan 0.000 0.444 425 S N 0.399 116.091 115.700 -0.014 0.000 2.614 425 S HA 0.397 4.856 4.470 -0.019 0.000 0.288 425 S C -2.663 171.848 174.600 -0.149 0.000 1.137 425 S CA -1.723 56.402 58.200 -0.126 0.000 0.992 425 S CB 1.227 64.379 63.200 -0.080 0.000 1.026 425 S HN -0.174 nan 8.310 nan 0.000 0.486 426 P HA 0.182 nan 4.420 nan 0.000 0.267 426 P C -0.926 176.290 177.300 -0.139 0.000 1.201 426 P CA -0.101 62.849 63.100 -0.250 0.000 0.775 426 P CB 0.319 31.726 31.700 -0.489 0.000 0.854 427 L N 2.010 123.185 121.223 -0.081 0.000 2.343 427 L HA 0.462 4.791 4.340 -0.019 0.000 0.275 427 L C 0.234 177.103 176.870 -0.002 0.000 1.056 427 L CA -0.758 54.051 54.840 -0.052 0.000 0.804 427 L CB 0.430 42.453 42.059 -0.060 0.000 1.203 427 L HN 0.288 nan 8.230 nan 0.000 0.440 428 F N 2.361 122.237 119.950 -0.123 0.000 2.422 428 F HA 0.754 5.269 4.527 -0.019 0.000 0.333 428 F C -0.164 175.592 175.800 -0.074 0.000 1.095 428 F CA -0.782 57.153 58.000 -0.108 0.000 1.038 428 F CB 1.398 40.345 39.000 -0.088 0.000 1.156 428 F HN 0.463 nan 8.300 nan 0.000 0.483 429 A N 5.656 127.960 122.820 -0.861 0.000 2.566 429 A HA 0.614 4.923 4.320 -0.019 0.000 0.297 429 A C -1.584 175.563 177.584 -0.727 0.000 1.059 429 A CA -1.077 50.561 52.037 -0.666 0.000 0.691 429 A CB 1.347 20.172 19.000 -0.292 0.000 1.282 429 A HN 0.778 nan 8.150 nan 0.000 0.401 430 K N 1.394 121.492 120.400 -0.504 0.000 2.123 430 K HA 0.820 5.128 4.320 -0.019 0.000 0.248 430 K C 0.237 176.748 176.600 -0.148 0.000 0.969 430 K CA -0.179 55.932 56.287 -0.292 0.000 0.882 430 K CB 1.671 34.048 32.500 -0.205 0.000 1.080 430 K HN 1.126 nan 8.250 nan 0.000 0.441 431 A N 0.854 123.627 122.820 -0.079 0.000 2.567 431 A HA 0.356 4.665 4.320 -0.019 0.000 0.240 431 A C 1.304 178.867 177.584 -0.035 0.000 1.053 431 A CA 0.873 52.882 52.037 -0.047 0.000 0.755 431 A CB -1.220 17.766 19.000 -0.024 0.000 0.978 431 A HN 1.217 nan 8.150 nan 0.000 0.507 432 G N 1.981 110.773 108.800 -0.012 0.000 2.232 432 G HA2 -0.186 3.763 3.960 -0.019 0.000 0.226 432 G HA3 -0.186 3.763 3.960 -0.019 0.000 0.226 432 G C 0.043 174.962 174.900 0.033 0.000 0.996 432 G CA 0.279 45.390 45.100 0.019 0.000 0.626 432 G HN 0.826 nan 8.290 nan 0.000 0.509 433 D N 1.086 121.479 120.400 -0.011 0.000 2.368 433 D HA 0.483 5.112 4.640 -0.019 0.000 0.240 433 D C 0.354 176.644 176.300 -0.017 0.000 1.169 433 D CA 0.844 54.827 54.000 -0.027 0.000 0.906 433 D CB 0.809 41.561 40.800 -0.080 0.000 1.187 433 D HN 0.087 nan 8.370 nan 0.000 0.435 434 T N 1.828 116.356 114.554 -0.044 0.000 2.788 434 T HA 0.293 4.632 4.350 -0.019 0.000 0.296 434 T C -0.201 174.477 174.700 -0.036 0.000 1.009 434 T CA -0.601 61.435 62.100 -0.106 0.000 0.949 434 T CB 0.528 69.309 68.868 -0.145 0.000 0.946 434 T HN 0.076 nan 8.240 nan 0.000 0.453 435 L N 5.333 126.586 121.223 0.050 0.000 2.268 435 L HA 0.548 4.877 4.340 -0.019 0.000 0.289 435 L C 0.267 177.293 176.870 0.259 0.000 1.064 435 L CA -0.019 54.921 54.840 0.167 0.000 0.824 435 L CB -0.073 42.122 42.059 0.227 0.000 1.202 435 L HN 0.643 nan 8.230 nan 0.000 0.433 436 S N 3.024 118.777 115.700 0.089 0.000 2.568 436 S HA 1.051 5.510 4.470 -0.019 0.000 0.302 436 S C -0.141 174.296 174.600 -0.271 0.000 1.082 436 S CA -0.022 58.112 58.200 -0.109 0.000 1.009 436 S CB 1.995 65.098 63.200 -0.161 0.000 1.069 436 S HN 1.112 nan 8.310 nan 0.000 0.500 437 G N 0.468 108.745 108.800 -0.871 0.000 2.321 437 G HA2 0.522 4.471 3.960 -0.019 0.000 0.296 437 G HA3 0.522 4.471 3.960 -0.019 0.000 0.296 437 G C -0.938 173.252 174.900 -1.183 0.000 1.287 437 G CA -0.093 44.541 45.100 -0.777 0.000 0.846 437 G HN 1.515 nan 8.290 nan 0.000 0.508 438 T N -2.852 111.413 114.554 -0.483 0.000 2.876 438 T HA 0.546 4.885 4.350 -0.019 0.000 0.289 438 T C -0.776 174.072 174.700 0.247 0.000 1.014 438 T CA -0.581 61.419 62.100 -0.166 0.000 0.986 438 T CB 1.549 70.361 68.868 -0.094 0.000 1.021 438 T HN 1.429 nan 8.240 nan 0.000 0.458 439 C N 5.053 124.594 119.300 0.402 0.000 2.239 439 C HA 0.714 5.162 4.460 -0.019 0.000 0.323 439 C C -0.301 174.771 174.990 0.135 0.000 1.205 439 C CA -0.766 58.462 59.018 0.350 0.000 1.584 439 C CB -1.675 26.325 27.740 0.433 0.000 2.201 439 C HN 0.902 nan 8.230 nan 0.000 0.475 440 L N 6.773 128.054 121.223 0.096 0.000 2.272 440 L HA 0.645 4.974 4.340 -0.019 0.000 0.289 440 L C -0.783 176.098 176.870 0.018 0.000 1.032 440 L CA -0.058 54.800 54.840 0.031 0.000 0.810 440 L CB 1.196 43.278 42.059 0.038 0.000 1.205 440 L HN 0.519 nan 8.230 nan 0.000 0.422 441 L N 6.782 127.988 121.223 -0.029 0.000 2.298 441 L HA 0.535 4.864 4.340 -0.019 0.000 0.284 441 L C -0.481 176.469 176.870 0.134 0.000 1.013 441 L CA -0.026 54.817 54.840 0.005 0.000 0.824 441 L CB 1.205 43.132 42.059 -0.221 0.000 1.221 441 L HN 0.421 nan 8.230 nan 0.000 0.418 442 I N 2.177 122.856 120.570 0.182 0.000 2.433 442 I HA 0.680 4.838 4.170 -0.019 0.000 0.292 442 I C 0.289 176.402 176.117 -0.007 0.000 1.001 442 I CA -1.003 60.359 61.300 0.102 0.000 1.119 442 I CB 1.890 39.911 38.000 0.037 0.000 1.289 442 I HN 0.599 nan 8.210 nan 0.000 0.438 443 A N 5.006 127.658 122.820 -0.280 0.000 2.362 443 A HA 0.505 4.814 4.320 -0.019 0.000 0.276 443 A C -0.161 177.184 177.584 -0.399 0.000 1.153 443 A CA -0.414 51.176 52.037 -0.745 0.000 0.813 443 A CB -0.094 18.358 19.000 -0.914 0.000 1.081 443 A HN 0.862 nan 8.150 nan 0.000 0.507 444 N N 1.872 120.372 118.700 -0.333 0.000 2.518 444 N HA 0.561 5.289 4.740 -0.019 0.000 0.284 444 N C 0.741 176.146 175.510 -0.174 0.000 1.230 444 N CA -0.150 52.789 53.050 -0.186 0.000 0.941 444 N CB 0.602 39.028 38.487 -0.101 0.000 1.219 444 N HN 0.407 nan 8.380 nan 0.000 0.560 445 K N -0.241 120.091 120.400 -0.113 0.000 2.360 445 K HA -0.033 4.276 4.320 -0.019 0.000 0.201 445 K C 1.086 177.636 176.600 -0.083 0.000 1.046 445 K CA 1.249 57.481 56.287 -0.092 0.000 0.945 445 K CB -0.914 31.552 32.500 -0.057 0.000 0.750 445 K HN 0.667 nan 8.250 nan 0.000 0.464 446 R N 0.245 120.699 120.500 -0.078 0.000 3.534 446 R HA 0.358 4.687 4.340 -0.019 0.000 0.312 446 R C 1.026 177.277 176.300 -0.082 0.000 1.419 446 R CA 0.437 56.503 56.100 -0.057 0.000 1.262 446 R CB -0.509 29.776 30.300 -0.025 0.000 1.437 446 R HN 0.632 nan 8.270 nan 0.000 0.627 447 Q N -0.124 119.593 119.800 -0.138 0.000 1.261 447 Q HA -0.341 3.988 4.340 -0.019 0.000 0.355 447 Q C 0.540 176.457 176.000 -0.139 0.000 0.992 447 Q CA 1.211 56.905 55.803 -0.182 0.000 0.652 447 Q CB -1.898 26.701 28.738 -0.232 0.000 4.564 447 Q HN 0.618 nan 8.270 nan 0.000 0.538 448 S N -2.828 112.849 115.700 -0.039 0.000 3.269 448 S HA -0.012 4.447 4.470 -0.019 0.000 0.639 448 S C -0.066 174.547 174.600 0.022 0.000 2.714 448 S CA 1.438 59.698 58.200 0.100 0.000 2.894 448 S CB -0.897 62.358 63.200 0.091 0.000 0.329 448 S HN 1.998 nan 8.310 nan 0.000 1.793 449 Y N -0.077 120.227 120.300 0.006 0.000 2.634 449 Y HA 0.478 5.017 4.550 -0.019 0.000 0.340 449 Y C -0.222 175.672 175.900 -0.010 0.000 1.058 449 Y CA -0.924 57.167 58.100 -0.015 0.000 1.081 449 Y CB 1.411 39.860 38.460 -0.019 0.000 1.295 449 Y HN 0.576 nan 8.280 nan 0.000 0.487 450 D N 1.938 122.427 120.400 0.150 0.000 2.193 450 D HA 0.414 5.043 4.640 -0.019 0.000 0.244 450 D C -0.872 175.494 176.300 0.110 0.000 1.064 450 D CA 0.007 54.067 54.000 0.099 0.000 0.845 450 D CB 1.796 42.628 40.800 0.053 0.000 1.148 450 D HN 0.343 nan 8.370 nan 0.000 0.464 451 I N 1.508 122.127 120.570 0.082 0.000 2.354 451 I HA 0.089 4.248 4.170 -0.019 0.000 0.286 451 I C 0.256 176.427 176.117 0.091 0.000 1.007 451 I CA -0.403 60.933 61.300 0.061 0.000 1.167 451 I CB 1.566 39.572 38.000 0.011 0.000 1.320 451 I HN 0.090 nan 8.210 nan 0.000 0.458 452 S N 7.532 123.289 115.700 0.094 0.000 2.480 452 S HA 0.702 5.160 4.470 -0.019 0.000 0.286 452 S C -0.557 174.145 174.600 0.170 0.000 1.180 452 S CA -0.408 57.862 58.200 0.116 0.000 1.075 452 S CB 0.527 63.778 63.200 0.085 0.000 0.996 452 S HN 0.465 nan 8.310 nan 0.000 0.487 453 I N 5.282 125.981 120.570 0.216 0.000 2.540 453 I HA 0.286 4.445 4.170 -0.019 0.000 0.280 453 I C -1.010 175.262 176.117 0.259 0.000 1.083 453 I CA -0.687 60.804 61.300 0.318 0.000 1.080 453 I CB 1.830 40.094 38.000 0.441 0.000 1.205 453 I HN 0.301 nan 8.210 nan 0.000 0.459 454 V N 4.524 124.559 119.914 0.202 0.000 2.539 454 V HA 0.885 4.994 4.120 -0.019 0.000 0.292 454 V C 0.280 176.466 176.094 0.152 0.000 1.045 454 V CA -0.393 61.966 62.300 0.099 0.000 0.945 454 V CB 1.543 33.383 31.823 0.028 0.000 0.993 454 V HN 0.795 nan 8.190 nan 0.000 0.464 455 A N 4.534 127.390 122.820 0.060 0.000 2.540 455 A HA 0.802 5.110 4.320 -0.019 0.000 0.297 455 A C -1.044 176.528 177.584 -0.021 0.000 1.056 455 A CA -0.753 51.361 52.037 0.128 0.000 0.700 455 A CB 1.925 21.150 19.000 0.374 0.000 1.280 455 A HN 0.934 nan 8.150 nan 0.000 0.398 456 Q N 0.667 120.467 119.800 0.000 0.000 2.359 456 Q HA 0.692 5.021 4.340 -0.019 0.000 0.274 456 Q C -1.372 174.620 176.000 -0.013 0.000 1.074 456 Q CA -1.058 54.723 55.803 -0.037 0.000 0.810 456 Q CB 2.032 30.738 28.738 -0.054 0.000 1.342 456 Q HN 0.434 nan 8.270 nan 0.000 0.427 457 V N 3.387 123.284 119.914 -0.029 0.000 2.397 457 V HA -0.024 4.084 4.120 -0.019 0.000 0.262 457 V C 0.284 176.355 176.094 -0.037 0.000 1.047 457 V CA 0.033 62.314 62.300 -0.032 0.000 1.003 457 V CB 0.347 32.138 31.823 -0.053 0.000 1.037 457 V HN 0.837 nan 8.190 nan 0.000 0.480 458 D N 3.284 123.662 120.400 -0.036 0.000 2.123 458 D HA -0.180 4.449 4.640 -0.019 0.000 0.196 458 D C 1.972 178.253 176.300 -0.031 0.000 0.992 458 D CA 1.370 55.348 54.000 -0.037 0.000 0.833 458 D CB 0.160 40.936 40.800 -0.040 0.000 0.954 458 D HN 0.630 nan 8.370 nan 0.000 0.455 459 Q N -0.225 119.555 119.800 -0.032 0.000 2.020 459 Q HA -0.092 4.237 4.340 -0.019 0.000 0.202 459 Q C 2.384 178.371 176.000 -0.022 0.000 0.982 459 Q CA 2.189 57.976 55.803 -0.027 0.000 0.838 459 Q CB -0.737 27.980 28.738 -0.035 0.000 0.899 459 Q HN 0.495 nan 8.270 nan 0.000 0.423 460 T N -4.056 110.484 114.554 -0.024 0.000 2.942 460 T HA 0.139 4.478 4.350 -0.019 0.000 0.265 460 T C 1.500 176.191 174.700 -0.014 0.000 1.062 460 T CA 0.750 62.844 62.100 -0.010 0.000 1.139 460 T CB -0.235 68.633 68.868 0.000 0.000 0.883 460 T HN 0.467 nan 8.240 nan 0.000 0.468 461 G N 1.564 110.350 108.800 -0.024 0.000 2.137 461 G HA2 -0.224 3.725 3.960 -0.019 0.000 0.237 461 G HA3 -0.224 3.725 3.960 -0.019 0.000 0.237 461 G C 0.114 174.995 174.900 -0.032 0.000 1.002 461 G CA 0.154 45.238 45.100 -0.027 0.000 0.702 461 G HN 1.316 nan 8.290 nan 0.000 0.515 462 S N -0.719 114.960 115.700 -0.034 0.000 2.430 462 S HA 0.772 5.230 4.470 -0.019 0.000 0.289 462 S C 0.251 174.808 174.600 -0.071 0.000 1.143 462 S CA 0.509 58.682 58.200 -0.045 0.000 1.067 462 S CB 1.756 64.936 63.200 -0.033 0.000 0.964 462 S HN 1.398 nan 8.310 nan 0.000 0.485 463 K N 1.336 121.688 120.400 -0.080 0.000 2.090 463 K HA 0.795 5.104 4.320 -0.019 0.000 0.249 463 K C 0.067 176.570 176.600 -0.160 0.000 0.995 463 K CA -0.722 55.501 56.287 -0.106 0.000 0.914 463 K CB 1.248 33.701 32.500 -0.078 0.000 1.057 463 K HN 1.016 nan 8.250 nan 0.000 0.462 464 S N 0.324 115.886 115.700 -0.229 0.000 2.649 464 S HA 0.568 5.027 4.470 -0.019 0.000 0.274 464 S C -1.101 173.350 174.600 -0.249 0.000 1.176 464 S CA -0.036 57.972 58.200 -0.320 0.000 0.988 464 S CB 0.477 63.282 63.200 -0.659 0.000 1.071 464 S HN 1.183 nan 8.310 nan 0.000 0.478 465 S N 4.498 120.129 115.700 -0.115 0.000 2.503 465 S HA 0.726 5.185 4.470 -0.019 0.000 0.301 465 S C -0.940 173.691 174.600 0.052 0.000 1.087 465 S CA -0.954 57.237 58.200 -0.015 0.000 1.042 465 S CB 1.296 64.500 63.200 0.006 0.000 1.043 465 S HN 0.752 nan 8.310 nan 0.000 0.489 466 N N 1.043 119.822 118.700 0.131 0.000 2.308 466 N HA 0.434 5.163 4.740 -0.019 0.000 0.283 466 N C -1.942 173.676 175.510 0.181 0.000 1.105 466 N CA -0.511 52.657 53.050 0.196 0.000 0.840 466 N CB 2.236 40.926 38.487 0.338 0.000 1.633 466 N HN 0.470 nan 8.380 nan 0.000 0.476 467 L N 2.160 123.479 121.223 0.160 0.000 2.349 467 L HA 0.514 4.843 4.340 -0.019 0.000 0.278 467 L C -0.896 176.053 176.870 0.131 0.000 0.996 467 L CA -0.501 54.416 54.840 0.127 0.000 0.825 467 L CB 1.675 43.790 42.059 0.093 0.000 1.243 467 L HN 0.281 nan 8.230 nan 0.000 0.412 468 L N 2.686 123.978 121.223 0.116 0.000 2.346 468 L HA 0.411 4.740 4.340 -0.019 0.000 0.276 468 L C -0.807 176.109 176.870 0.077 0.000 1.006 468 L CA -0.444 54.459 54.840 0.104 0.000 0.817 468 L CB 2.056 44.176 42.059 0.101 0.000 1.272 468 L HN 0.512 nan 8.230 nan 0.000 0.421 469 D N 3.248 123.688 120.400 0.066 0.000 2.467 469 D HA 0.094 4.723 4.640 -0.019 0.000 0.220 469 D C 0.886 177.218 176.300 0.053 0.000 1.103 469 D CA -0.373 53.659 54.000 0.053 0.000 0.886 469 D CB 0.957 41.779 40.800 0.036 0.000 1.025 469 D HN 0.245 nan 8.370 nan 0.000 0.514 470 L N 2.656 123.923 121.223 0.073 0.000 2.362 470 L HA -0.023 4.306 4.340 -0.019 0.000 0.219 470 L C 1.069 178.001 176.870 0.104 0.000 1.134 470 L CA 1.112 56.006 54.840 0.089 0.000 0.807 470 L CB -0.946 41.193 42.059 0.133 0.000 0.927 470 L HN 0.436 nan 8.230 nan 0.000 0.447 471 K N 0.844 121.296 120.400 0.087 0.000 2.265 471 K HA 0.363 4.672 4.320 -0.019 0.000 0.242 471 K C 0.122 176.758 176.600 0.060 0.000 1.137 471 K CA 0.198 56.535 56.287 0.083 0.000 1.082 471 K CB -0.570 31.968 32.500 0.062 0.000 1.731 471 K HN 0.388 nan 8.250 nan 0.000 0.392 472 N N 0.002 118.737 118.700 0.058 0.000 3.884 472 N HA -0.022 4.706 4.740 -0.019 0.000 0.107 472 N C -3.363 172.139 175.510 -0.013 0.000 0.820 472 N CA -0.402 52.669 53.050 0.034 0.000 3.261 472 N CB -0.164 38.331 38.487 0.013 0.000 1.236 472 N HN 0.363 nan 8.380 nan 0.000 0.813 473 P HA 0.361 nan 4.420 nan 0.000 0.279 473 P C -1.007 176.125 177.300 -0.280 0.000 1.282 473 P CA -0.249 62.679 63.100 -0.287 0.000 0.788 473 P CB 0.506 31.831 31.700 -0.625 0.000 1.139 474 F N 0.538 120.189 119.950 -0.498 0.000 2.496 474 F HA 0.494 5.010 4.527 -0.018 0.000 0.341 474 F C -1.155 174.397 175.800 -0.414 0.000 1.134 474 F CA -1.193 56.602 58.000 -0.341 0.000 0.968 474 F CB 0.533 39.444 39.000 -0.150 0.000 1.205 474 F HN 0.027 nan 8.300 nan 0.000 0.436 475 F N 6.698 126.391 119.950 -0.430 0.000 2.462 475 F HA 0.342 4.859 4.527 -0.017 0.000 0.354 475 F C 1.463 176.631 175.800 -1.053 0.000 1.192 475 F CA -0.340 57.274 58.000 -0.643 0.000 1.173 475 F CB 0.598 39.251 39.000 -0.578 0.000 1.402 475 F HN 0.580 nan 8.300 nan 0.000 0.595 476 R N 1.651 121.579 120.500 -0.953 0.000 2.148 476 R HA -0.178 4.151 4.340 -0.019 0.000 0.223 476 R C 1.884 177.939 176.300 -0.409 0.000 1.088 476 R CA 1.498 57.059 56.100 -0.899 0.000 0.985 476 R CB -0.200 29.717 30.300 -0.639 0.000 0.880 476 R HN 0.743 nan 8.270 nan 0.000 0.451 477 Y N -0.938 119.163 120.300 -0.332 0.000 2.224 477 Y HA 0.126 4.665 4.550 -0.019 0.000 0.289 477 Y C 1.397 177.217 175.900 -0.133 0.000 1.146 477 Y CA 0.686 58.645 58.100 -0.235 0.000 1.182 477 Y CB -1.535 36.704 38.460 -0.369 0.000 0.983 477 Y HN -0.013 nan 8.280 nan 0.000 0.524 478 T N 0.000 114.142 114.554 -0.687 0.000 3.816 478 T HA 0.000 4.339 4.350 -0.019 0.000 0.228 478 T CA 0.000 61.865 62.100 -0.391 0.000 1.349 478 T CB 0.000 68.585 68.868 -0.472 0.000 0.612 478 T HN 0.000 nan 8.240 nan 0.000 0.658