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 3nvv_1_B DATA FIRST_RESID 195 DATA SEQUENCE LFNPEEFMPL DPTQEPIFPP ELLRLKDVPP KQLRFEGERV TWIQASTLKE DATA SEQUENCE LLDLKAQHPE AKLVVGNTEI GIEMKFKNQL FPMIICPAWI PELNAVEHGP DATA SEQUENCE EGISFGAACA LSSVEKTLLE AVAKLPTQKT EVFRGVLEQL RWFAGKQVKS DATA SEQUENCE VASLGGNIIT ASPISDLNPV FMASGTKLTI VSRGTRRTVP MDHTFFPSYR DATA SEQUENCE KTLLGPEEIL LSIEIPYSRE DEFFSAFKQA SRREDDIAKV TCGMRVLFQP DATA SEQUENCE GSMQVKELAL CYGGMADRTI SALKTTQKQL SKFWNEKLLQ DVCAGLAEEL DATA SEQUENCE SLSPDAPGGM IEFRRTLTLS FFFKFYLTVL KKLG 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 195 L HA 0.000 nan 4.340 nan 0.000 0.249 195 L C 0.000 177.021 176.870 0.251 0.000 1.165 195 L CA 0.000 54.907 54.840 0.112 0.000 0.813 195 L CB 0.000 42.180 42.059 0.202 0.000 0.961 196 F N -1.132 118.827 119.950 0.014 0.000 2.686 196 F HA 0.597 5.130 4.527 0.010 0.000 0.311 196 F C -1.230 174.528 175.800 -0.071 0.000 1.128 196 F CA -0.971 57.034 58.000 0.008 0.000 0.946 196 F CB 0.974 40.025 39.000 0.084 0.000 1.336 196 F HN -0.213 nan 8.300 nan 0.000 0.457 197 N N 2.599 121.284 118.700 -0.025 0.000 2.626 197 N HA 0.261 5.007 4.740 0.010 0.000 0.249 197 N C -2.411 172.811 175.510 -0.480 0.000 1.021 197 N CA -1.434 51.475 53.050 -0.234 0.000 0.886 197 N CB 1.988 40.389 38.487 -0.143 0.000 1.149 197 N HN 0.430 nan 8.380 nan 0.000 0.517 198 P HA -0.078 nan 4.420 nan 0.000 0.222 198 P C 0.575 177.513 177.300 -0.603 0.000 1.147 198 P CA 1.045 63.519 63.100 -1.043 0.000 0.790 198 P CB 0.590 32.096 31.700 -0.325 0.000 0.780 199 E N 0.615 120.622 120.200 -0.322 0.000 2.265 199 E HA -0.192 4.164 4.350 0.010 0.000 0.196 199 E C 1.917 178.452 176.600 -0.108 0.000 0.996 199 E CA 1.193 57.499 56.400 -0.156 0.000 0.832 199 E CB -0.612 29.022 29.700 -0.111 0.000 0.756 199 E HN 0.620 nan 8.360 nan 0.000 0.491 200 E N 0.083 120.187 120.200 -0.159 0.000 2.452 200 E HA -0.017 4.339 4.350 0.010 0.000 0.197 200 E C -0.028 176.644 176.600 0.120 0.000 1.022 200 E CA -0.265 56.119 56.400 -0.026 0.000 0.890 200 E CB -0.101 29.590 29.700 -0.017 0.000 0.918 200 E HN 0.160 nan 8.360 nan 0.000 0.496 201 F N 1.947 121.931 119.950 0.056 0.000 2.602 201 F HA 0.038 4.571 4.527 0.010 0.000 0.367 201 F C 1.180 176.999 175.800 0.033 0.000 1.126 201 F CA -0.630 57.399 58.000 0.047 0.000 1.321 201 F CB 0.417 39.451 39.000 0.057 0.000 1.094 201 F HN -0.067 nan 8.300 nan 0.000 0.594 202 M N 4.981 124.711 119.600 0.216 0.000 2.252 202 M HA 0.084 4.570 4.480 0.010 0.000 0.348 202 M C -1.794 174.568 176.300 0.103 0.000 1.334 202 M CA -1.570 53.797 55.300 0.113 0.000 1.071 202 M CB -0.144 32.491 32.600 0.057 0.000 1.763 202 M HN 0.279 nan 8.290 nan 0.000 0.452 203 P HA 0.173 nan 4.420 nan 0.000 0.274 203 P C -1.075 176.251 177.300 0.044 0.000 1.231 203 P CA -0.599 62.543 63.100 0.070 0.000 0.790 203 P CB 0.725 32.459 31.700 0.057 0.000 0.951 204 L N 1.986 123.232 121.223 0.038 0.000 2.380 204 L HA 0.266 4.612 4.340 0.010 0.000 0.273 204 L C 0.097 176.980 176.870 0.021 0.000 1.138 204 L CA 0.517 55.370 54.840 0.022 0.000 0.832 204 L CB 0.103 42.173 42.059 0.018 0.000 1.124 204 L HN 0.293 nan 8.230 nan 0.000 0.454 205 D N 5.918 126.328 120.400 0.016 0.000 2.404 205 D HA 0.335 4.981 4.640 0.010 0.000 0.267 205 D C -1.957 174.350 176.300 0.013 0.000 1.194 205 D CA -1.731 52.278 54.000 0.015 0.000 0.910 205 D CB 1.501 42.309 40.800 0.015 0.000 1.090 205 D HN 0.322 nan 8.370 nan 0.000 0.511 206 P HA -0.129 nan 4.420 nan 0.000 0.220 206 P C 1.270 178.577 177.300 0.012 0.000 1.144 206 P CA 1.274 64.381 63.100 0.011 0.000 0.800 206 P CB 0.161 31.868 31.700 0.011 0.000 0.772 207 T N -4.942 109.619 114.554 0.012 0.000 3.088 207 T HA -0.005 4.351 4.350 0.010 0.000 0.259 207 T C 1.355 176.063 174.700 0.014 0.000 1.122 207 T CA 0.539 62.647 62.100 0.013 0.000 1.095 207 T CB -0.420 68.454 68.868 0.011 0.000 0.930 207 T HN 0.027 nan 8.240 nan 0.000 0.508 208 Q N 0.995 120.803 119.800 0.013 0.000 2.222 208 Q HA 0.279 4.625 4.340 0.010 0.000 0.206 208 Q C -0.067 175.940 176.000 0.013 0.000 0.877 208 Q CA 0.124 55.934 55.803 0.012 0.000 0.958 208 Q CB 0.279 29.024 28.738 0.011 0.000 1.075 208 Q HN 0.599 nan 8.270 nan 0.000 0.483 209 E N 1.675 121.884 120.200 0.016 0.000 2.366 209 E HA 0.223 4.579 4.350 0.010 0.000 0.266 209 E C -2.041 174.573 176.600 0.022 0.000 1.051 209 E CA -2.097 54.314 56.400 0.018 0.000 0.884 209 E CB -0.014 29.699 29.700 0.022 0.000 1.006 209 E HN -0.009 nan 8.360 nan 0.000 0.417 210 P HA -0.081 nan 4.420 nan 0.000 0.259 210 P C 0.023 177.347 177.300 0.039 0.000 1.155 210 P CA 0.480 63.592 63.100 0.020 0.000 0.759 210 P CB -0.031 31.678 31.700 0.015 0.000 0.753 211 I N 0.082 120.674 120.570 0.036 0.000 2.696 211 I HA 0.242 4.418 4.170 0.010 0.000 0.284 211 I C 0.240 176.409 176.117 0.087 0.000 1.129 211 I CA -0.676 60.662 61.300 0.064 0.000 1.410 211 I CB 0.205 38.232 38.000 0.045 0.000 1.399 211 I HN 0.081 nan 8.210 nan 0.000 0.579 212 F N 7.029 126.978 119.950 -0.002 0.000 2.543 212 F HA 0.362 4.895 4.527 0.010 0.000 0.375 212 F C -1.973 173.826 175.800 -0.002 0.000 1.075 212 F CA -2.022 55.977 58.000 -0.002 0.000 1.225 212 F CB 0.045 39.044 39.000 -0.002 0.000 1.099 212 F HN 0.371 nan 8.300 nan 0.000 0.561 213 P HA 0.030 nan 4.420 nan 0.000 0.257 213 P C -2.175 174.991 177.300 -0.223 0.000 1.189 213 P CA -0.688 62.197 63.100 -0.358 0.000 0.780 213 P CB 0.348 31.797 31.700 -0.418 0.000 0.772 214 P HA -0.202 nan 4.420 nan 0.000 0.218 214 P C 1.395 178.695 177.300 -0.001 0.000 1.148 214 P CA 1.220 64.330 63.100 0.017 0.000 0.822 214 P CB 0.088 31.797 31.700 0.014 0.000 0.784 215 E N -0.579 119.595 120.200 -0.043 0.000 2.077 215 E HA -0.194 4.162 4.350 0.010 0.000 0.193 215 E C 1.847 178.428 176.600 -0.032 0.000 0.989 215 E CA 0.775 57.154 56.400 -0.034 0.000 0.800 215 E CB -0.563 29.110 29.700 -0.045 0.000 0.746 215 E HN -0.001 nan 8.360 nan 0.000 0.452 216 L N 0.728 121.898 121.223 -0.088 0.000 2.083 216 L HA -0.128 4.218 4.340 0.010 0.000 0.209 216 L C 2.218 179.141 176.870 0.088 0.000 1.083 216 L CA 1.231 56.030 54.840 -0.067 0.000 0.752 216 L CB -0.567 41.320 42.059 -0.287 0.000 0.899 216 L HN 0.268 nan 8.230 nan 0.000 0.433 217 L N -0.514 120.807 121.223 0.164 0.000 2.083 217 L HA -0.161 4.185 4.340 0.010 0.000 0.209 217 L C 2.679 179.613 176.870 0.106 0.000 1.083 217 L CA 1.625 56.611 54.840 0.243 0.000 0.752 217 L CB -0.591 41.626 42.059 0.263 0.000 0.899 217 L HN 0.234 nan 8.230 nan 0.000 0.433 218 R N -1.044 119.493 120.500 0.062 0.000 2.096 218 R HA -0.097 4.249 4.340 0.010 0.000 0.235 218 R C 2.134 178.448 176.300 0.023 0.000 1.127 218 R CA 1.279 57.398 56.100 0.032 0.000 0.968 218 R CB -0.412 29.900 30.300 0.019 0.000 0.861 218 R HN 0.354 nan 8.270 nan 0.000 0.440 219 L N 1.627 122.865 121.223 0.025 0.000 2.465 219 L HA -0.106 4.240 4.340 0.010 0.000 0.224 219 L C 2.519 179.391 176.870 0.003 0.000 1.145 219 L CA 0.718 55.566 54.840 0.013 0.000 0.834 219 L CB -0.343 41.724 42.059 0.013 0.000 0.944 219 L HN 0.163 nan 8.230 nan 0.000 0.451 220 K N 0.083 120.493 120.400 0.017 0.000 2.288 220 K HA -0.167 4.159 4.320 0.010 0.000 0.201 220 K C 0.929 177.510 176.600 -0.031 0.000 1.048 220 K CA 1.322 57.605 56.287 -0.008 0.000 0.956 220 K CB -0.125 32.383 32.500 0.014 0.000 0.746 220 K HN 0.311 nan 8.250 nan 0.000 0.461 221 D N 1.561 121.951 120.400 -0.018 0.000 2.178 221 D HA -0.059 4.587 4.640 0.010 0.000 0.202 221 D C 0.522 176.804 176.300 -0.030 0.000 0.974 221 D CA 0.447 54.434 54.000 -0.022 0.000 0.841 221 D CB -0.125 40.669 40.800 -0.011 0.000 0.953 221 D HN 0.004 nan 8.370 nan 0.000 0.478 222 V N 4.459 124.355 119.914 -0.030 0.000 2.584 222 V HA -0.010 4.117 4.120 0.010 0.000 0.303 222 V C -1.798 174.263 176.094 -0.055 0.000 1.035 222 V CA -0.760 61.521 62.300 -0.032 0.000 1.172 222 V CB -0.021 31.788 31.823 -0.023 0.000 0.896 222 V HN 0.076 nan 8.190 nan 0.000 0.486 223 P HA 0.263 nan 4.420 nan 0.000 0.271 223 P C -2.524 174.737 177.300 -0.064 0.000 1.220 223 P CA -1.274 61.795 63.100 -0.050 0.000 0.768 223 P CB -0.048 31.637 31.700 -0.024 0.000 0.848 224 P HA 0.142 nan 4.420 nan 0.000 0.266 224 P C -0.252 177.063 177.300 0.026 0.000 1.195 224 P CA 0.262 63.275 63.100 -0.143 0.000 0.768 224 P CB 0.320 31.879 31.700 -0.235 0.000 0.838 225 K N 0.529 121.009 120.400 0.134 0.000 2.512 225 K HA 0.396 4.722 4.320 0.010 0.000 0.263 225 K C -0.773 175.985 176.600 0.263 0.000 0.966 225 K CA -1.245 55.139 56.287 0.162 0.000 0.851 225 K CB 1.418 33.972 32.500 0.091 0.000 1.395 225 K HN 0.312 nan 8.250 nan 0.000 0.440 226 Q N 2.212 122.109 119.800 0.162 0.000 2.304 226 Q HA 0.087 4.433 4.340 0.010 0.000 0.301 226 Q C -1.129 174.890 176.000 0.031 0.000 1.063 226 Q CA 0.122 55.982 55.803 0.095 0.000 0.947 226 Q CB 0.443 29.204 28.738 0.039 0.000 1.201 226 Q HN 0.552 nan 8.270 nan 0.000 0.389 227 L N 3.961 125.141 121.223 -0.072 0.000 2.354 227 L HA 0.635 4.981 4.340 0.010 0.000 0.269 227 L C -0.364 176.260 176.870 -0.409 0.000 1.005 227 L CA -0.918 53.767 54.840 -0.258 0.000 0.819 227 L CB 2.119 43.971 42.059 -0.346 0.000 1.311 227 L HN 0.679 nan 8.230 nan 0.000 0.423 228 R N 1.990 122.187 120.500 -0.505 0.000 2.476 228 R HA 0.598 4.944 4.340 0.010 0.000 0.305 228 R C -1.908 174.118 176.300 -0.458 0.000 0.965 228 R CA -0.380 55.509 56.100 -0.352 0.000 0.867 228 R CB 1.259 31.473 30.300 -0.144 0.000 1.176 228 R HN 0.424 nan 8.270 nan 0.000 0.447 229 F N 2.215 122.222 119.950 0.095 0.000 2.495 229 F HA 0.408 4.941 4.527 0.010 0.000 0.327 229 F C 0.015 175.848 175.800 0.055 0.000 1.103 229 F CA -0.844 57.177 58.000 0.034 0.000 0.949 229 F CB 2.275 41.236 39.000 -0.066 0.000 1.142 229 F HN 0.330 nan 8.300 nan 0.000 0.457 230 E N 1.381 121.708 120.200 0.210 0.000 2.191 230 E HA 0.551 4.907 4.350 0.010 0.000 0.263 230 E C -0.221 176.434 176.600 0.091 0.000 0.881 230 E CA -0.724 55.750 56.400 0.124 0.000 0.757 230 E CB 2.300 32.047 29.700 0.077 0.000 1.147 230 E HN 0.789 nan 8.360 nan 0.000 0.414 231 G N 1.429 110.275 108.800 0.078 0.000 2.887 231 G HA2 0.124 4.090 3.960 0.010 0.000 0.277 231 G HA3 0.124 4.090 3.960 0.010 0.000 0.277 231 G C 0.376 175.295 174.900 0.032 0.000 1.346 231 G CA -0.441 44.685 45.100 0.044 0.000 1.058 231 G HN 0.536 nan 8.290 nan 0.000 0.535 232 E N -0.770 119.440 120.200 0.017 0.000 2.171 232 E HA -0.119 4.238 4.350 0.010 0.000 0.197 232 E C 2.026 178.634 176.600 0.014 0.000 0.997 232 E CA 1.150 57.557 56.400 0.010 0.000 0.810 232 E CB 0.085 29.786 29.700 0.001 0.000 0.738 232 E HN 0.374 nan 8.360 nan 0.000 0.467 233 R N -1.237 119.275 120.500 0.021 0.000 2.568 233 R HA 0.217 4.563 4.340 0.010 0.000 0.254 233 R C -0.649 175.675 176.300 0.039 0.000 0.925 233 R CA -0.005 56.107 56.100 0.020 0.000 1.025 233 R CB 1.803 32.107 30.300 0.008 0.000 1.428 233 R HN -0.127 nan 8.270 nan 0.000 0.573 234 V N 1.336 121.288 119.914 0.063 0.000 2.638 234 V HA 0.346 4.472 4.120 0.010 0.000 0.306 234 V C -0.366 175.800 176.094 0.121 0.000 1.052 234 V CA -0.679 61.681 62.300 0.100 0.000 0.885 234 V CB 2.288 34.199 31.823 0.146 0.000 0.999 234 V HN -0.009 nan 8.190 nan 0.000 0.424 235 T N 4.773 119.392 114.554 0.108 0.000 2.795 235 T HA 0.409 4.765 4.350 0.010 0.000 0.282 235 T C -1.071 173.742 174.700 0.189 0.000 0.980 235 T CA -0.222 61.951 62.100 0.122 0.000 1.012 235 T CB 0.975 69.862 68.868 0.032 0.000 0.936 235 T HN 0.675 nan 8.240 nan 0.000 0.457 236 W N 5.775 127.098 121.300 0.038 0.000 2.538 236 W HA 0.598 5.263 4.660 0.010 0.000 0.322 236 W C -2.093 174.406 176.519 -0.034 0.000 1.028 236 W CA -1.565 55.807 57.345 0.045 0.000 1.228 236 W CB 0.543 30.098 29.460 0.158 0.000 1.356 236 W HN 0.509 nan 8.180 nan 0.000 0.452 237 I N 5.310 125.852 120.570 -0.047 0.000 2.362 237 I HA 0.086 4.262 4.170 0.010 0.000 0.289 237 I C -0.066 175.939 176.117 -0.186 0.000 0.994 237 I CA -0.784 60.467 61.300 -0.081 0.000 1.158 237 I CB 1.938 39.872 38.000 -0.110 0.000 1.315 237 I HN 0.279 nan 8.210 nan 0.000 0.451 238 Q N 5.421 125.163 119.800 -0.096 0.000 2.377 238 Q HA 0.514 4.860 4.340 0.010 0.000 0.249 238 Q C -0.438 175.416 176.000 -0.244 0.000 1.005 238 Q CA -0.320 55.332 55.803 -0.251 0.000 0.912 238 Q CB 1.229 29.713 28.738 -0.423 0.000 1.223 238 Q HN 0.750 nan 8.270 nan 0.000 0.459 239 A N 2.908 125.620 122.820 -0.180 0.000 2.366 239 A HA 0.360 4.686 4.320 0.010 0.000 0.272 239 A C 0.838 178.490 177.584 0.113 0.000 1.135 239 A CA 0.141 52.157 52.037 -0.034 0.000 0.804 239 A CB 0.433 19.408 19.000 -0.042 0.000 1.064 239 A HN 0.949 nan 8.150 nan 0.000 0.499 240 S N 1.463 117.293 115.700 0.216 0.000 2.486 240 S HA 0.139 4.615 4.470 0.010 0.000 0.220 240 S C 0.657 175.374 174.600 0.194 0.000 1.011 240 S CA 0.785 59.194 58.200 0.349 0.000 0.921 240 S CB 0.024 63.413 63.200 0.315 0.000 0.785 240 S HN 0.647 nan 8.310 nan 0.000 0.517 241 T N 2.068 116.692 114.554 0.117 0.000 2.900 241 T HA 0.486 4.843 4.350 0.010 0.000 0.295 241 T C 0.525 175.253 174.700 0.047 0.000 1.044 241 T CA -0.652 61.492 62.100 0.072 0.000 0.995 241 T CB 1.947 70.845 68.868 0.050 0.000 1.072 241 T HN 0.040 nan 8.240 nan 0.000 0.473 242 L N 2.811 124.055 121.223 0.034 0.000 2.043 242 L HA -0.057 4.289 4.340 0.010 0.000 0.212 242 L C 2.454 179.329 176.870 0.008 0.000 1.075 242 L CA 1.997 56.847 54.840 0.017 0.000 0.752 242 L CB -0.519 41.546 42.059 0.010 0.000 0.891 242 L HN 0.697 nan 8.230 nan 0.000 0.432 243 K N -0.525 119.881 120.400 0.010 0.000 2.032 243 K HA -0.248 4.078 4.320 0.010 0.000 0.209 243 K C 1.989 178.591 176.600 0.004 0.000 1.048 243 K CA 2.069 58.359 56.287 0.004 0.000 0.927 243 K CB -0.178 32.325 32.500 0.006 0.000 0.712 243 K HN 0.524 nan 8.250 nan 0.000 0.441 244 E N 0.479 120.687 120.200 0.013 0.000 2.077 244 E HA -0.217 4.139 4.350 0.010 0.000 0.193 244 E C 2.030 178.631 176.600 0.001 0.000 0.989 244 E CA 1.168 57.575 56.400 0.012 0.000 0.800 244 E CB -0.134 29.581 29.700 0.025 0.000 0.746 244 E HN 0.200 nan 8.360 nan 0.000 0.452 245 L N 1.003 122.224 121.223 -0.003 0.000 2.042 245 L HA -0.199 4.147 4.340 0.010 0.000 0.210 245 L C 2.008 178.867 176.870 -0.019 0.000 1.076 245 L CA 1.644 56.473 54.840 -0.018 0.000 0.749 245 L CB -0.262 41.785 42.059 -0.021 0.000 0.893 245 L HN 0.116 nan 8.230 nan 0.000 0.432 246 L N -1.057 120.157 121.223 -0.016 0.000 2.109 246 L HA -0.132 4.214 4.340 0.010 0.000 0.207 246 L C 2.205 179.060 176.870 -0.025 0.000 1.086 246 L CA 0.949 55.777 54.840 -0.020 0.000 0.760 246 L CB -0.874 41.175 42.059 -0.018 0.000 0.910 246 L HN 0.242 nan 8.230 nan 0.000 0.437 247 D N 0.511 120.898 120.400 -0.022 0.000 2.097 247 D HA -0.140 4.506 4.640 0.010 0.000 0.195 247 D C 2.419 178.694 176.300 -0.042 0.000 0.989 247 D CA 1.171 55.152 54.000 -0.032 0.000 0.827 247 D CB -0.238 40.549 40.800 -0.021 0.000 0.966 247 D HN 0.210 nan 8.370 nan 0.000 0.456 248 L N 0.182 121.400 121.223 -0.008 0.000 2.042 248 L HA -0.188 4.158 4.340 0.010 0.000 0.210 248 L C 2.310 179.200 176.870 0.032 0.000 1.076 248 L CA 1.065 55.934 54.840 0.047 0.000 0.749 248 L CB -0.221 41.874 42.059 0.060 0.000 0.893 248 L HN -0.059 nan 8.230 nan 0.000 0.432 249 K N 0.067 120.464 120.400 -0.005 0.000 2.103 249 K HA -0.036 4.290 4.320 0.010 0.000 0.204 249 K C 2.038 178.614 176.600 -0.040 0.000 1.052 249 K CA 1.222 57.501 56.287 -0.012 0.000 0.945 249 K CB -0.253 32.233 32.500 -0.024 0.000 0.722 249 K HN 0.233 nan 8.250 nan 0.000 0.443 250 A N 0.458 123.241 122.820 -0.061 0.000 1.898 250 A HA -0.198 4.128 4.320 0.010 0.000 0.216 250 A C 2.029 179.532 177.584 -0.134 0.000 1.181 250 A CA 1.571 53.562 52.037 -0.077 0.000 0.620 250 A CB -0.474 18.487 19.000 -0.065 0.000 0.819 250 A HN 0.436 nan 8.150 nan 0.000 0.442 251 Q N -1.067 118.594 119.800 -0.232 0.000 2.119 251 Q HA -0.074 4.272 4.340 0.010 0.000 0.201 251 Q C -0.178 175.427 176.000 -0.657 0.000 0.972 251 Q CA 1.003 56.514 55.803 -0.486 0.000 0.847 251 Q CB 0.051 28.375 28.738 -0.689 0.000 0.903 251 Q HN 0.795 nan 8.270 nan 0.000 0.433 252 H N -1.452 117.606 119.070 -0.020 0.000 2.488 252 H HA 0.191 4.753 4.556 0.010 0.000 0.237 252 H C -2.171 173.142 175.328 -0.024 0.000 1.395 252 H CA -1.957 54.080 56.048 -0.019 0.000 1.491 252 H CB 1.115 30.864 29.762 -0.021 0.000 1.567 252 H HN 0.086 nan 8.280 nan 0.000 0.508 253 P HA -0.144 nan 4.420 nan 0.000 0.223 253 P C 1.635 178.947 177.300 0.020 0.000 1.151 253 P CA 0.978 64.087 63.100 0.015 0.000 0.787 253 P CB 0.501 32.200 31.700 -0.001 0.000 0.788 254 E N 0.293 120.518 120.200 0.043 0.000 2.435 254 E HA 0.023 4.379 4.350 0.010 0.000 0.195 254 E C 0.567 177.185 176.600 0.029 0.000 1.029 254 E CA 0.053 56.477 56.400 0.040 0.000 0.865 254 E CB -0.899 28.836 29.700 0.058 0.000 0.833 254 E HN 0.011 nan 8.360 nan 0.000 0.510 255 A N 2.076 124.912 122.820 0.027 0.000 2.546 255 A HA 0.081 4.407 4.320 0.010 0.000 0.243 255 A C 0.288 177.822 177.584 -0.083 0.000 1.063 255 A CA -0.019 52.006 52.037 -0.019 0.000 0.757 255 A CB 0.216 19.208 19.000 -0.015 0.000 0.991 255 A HN -0.008 nan 8.150 nan 0.000 0.503 256 K N 2.689 123.008 120.400 -0.135 0.000 2.258 256 K HA 0.341 4.667 4.320 0.010 0.000 0.284 256 K C -0.309 176.129 176.600 -0.270 0.000 1.051 256 K CA -0.052 56.078 56.287 -0.263 0.000 0.923 256 K CB 0.757 32.982 32.500 -0.457 0.000 1.046 256 K HN 0.685 nan 8.250 nan 0.000 0.474 257 L N 3.353 124.428 121.223 -0.247 0.000 2.397 257 L HA 0.305 4.651 4.340 0.010 0.000 0.271 257 L C -0.003 176.714 176.870 -0.256 0.000 1.148 257 L CA -0.654 54.043 54.840 -0.239 0.000 0.825 257 L CB 0.972 42.933 42.059 -0.165 0.000 1.117 257 L HN 0.154 nan 8.230 nan 0.000 0.456 258 V N 3.912 123.650 119.914 -0.293 0.000 2.686 258 V HA 0.314 4.440 4.120 0.010 0.000 0.306 258 V C 0.350 176.359 176.094 -0.143 0.000 1.065 258 V CA -0.410 61.763 62.300 -0.211 0.000 0.894 258 V CB 2.182 33.861 31.823 -0.240 0.000 1.004 258 V HN 0.628 nan 8.190 nan 0.000 0.424 259 V N 3.215 123.104 119.914 -0.042 0.000 3.405 259 V HA 0.265 4.391 4.120 0.010 0.000 0.211 259 V C 2.077 178.214 176.094 0.071 0.000 1.151 259 V CA 1.312 63.618 62.300 0.011 0.000 1.323 259 V CB -0.248 31.582 31.823 0.011 0.000 1.357 259 V HN 0.877 nan 8.190 nan 0.000 0.506 260 G N -0.546 108.294 108.800 0.067 0.000 2.623 260 G HA2 -0.142 3.824 3.960 0.010 0.000 0.214 260 G HA3 -0.142 3.824 3.960 0.010 0.000 0.214 260 G C 0.820 175.780 174.900 0.100 0.000 1.138 260 G CA 0.890 46.042 45.100 0.086 0.000 0.794 260 G HN 0.645 nan 8.290 nan 0.000 0.535 261 N N -0.542 118.215 118.700 0.095 0.000 2.778 261 N HA -0.245 4.501 4.740 0.010 0.000 0.249 261 N C 1.497 177.070 175.510 0.105 0.000 1.069 261 N CA 1.944 55.060 53.050 0.110 0.000 0.831 261 N CB -1.670 36.910 38.487 0.155 0.000 1.142 261 N HN 0.414 nan 8.380 nan 0.000 0.573 262 T N -4.138 110.472 114.554 0.093 0.000 3.072 262 T HA 0.007 4.363 4.350 0.010 0.000 0.266 262 T C 1.342 176.097 174.700 0.092 0.000 1.127 262 T CA 1.444 63.600 62.100 0.094 0.000 1.107 262 T CB 0.148 69.071 68.868 0.091 0.000 0.910 262 T HN 0.424 nan 8.240 nan 0.000 0.513 263 E N 0.385 120.636 120.200 0.086 0.000 2.288 263 E HA 0.220 4.576 4.350 0.010 0.000 0.200 263 E C 1.865 178.531 176.600 0.111 0.000 0.880 263 E CA -0.072 56.378 56.400 0.084 0.000 0.971 263 E CB -0.270 29.463 29.700 0.056 0.000 0.954 263 E HN 0.277 nan 8.360 nan 0.000 0.489 264 I N 1.451 122.079 120.570 0.096 0.000 2.286 264 I HA -0.076 4.100 4.170 0.010 0.000 0.248 264 I C 2.256 178.492 176.117 0.199 0.000 1.115 264 I CA 1.658 63.043 61.300 0.141 0.000 1.392 264 I CB -1.549 36.489 38.000 0.064 0.000 1.065 264 I HN 0.324 nan 8.210 nan 0.000 0.418 265 G N 1.223 110.122 108.800 0.165 0.000 2.422 265 G HA2 -0.195 3.772 3.960 0.010 0.000 0.218 265 G HA3 -0.195 3.772 3.960 0.010 0.000 0.218 265 G C 1.598 176.611 174.900 0.188 0.000 1.146 265 G CA 0.333 45.528 45.100 0.158 0.000 0.769 265 G HN 0.207 nan 8.290 nan 0.000 0.547 266 I N 1.034 121.746 120.570 0.237 0.000 2.233 266 I HA -0.047 4.129 4.170 0.010 0.000 0.243 266 I C 2.550 178.863 176.117 0.326 0.000 1.093 266 I CA 0.817 62.338 61.300 0.370 0.000 1.380 266 I CB -1.350 36.796 38.000 0.243 0.000 1.067 266 I HN 0.314 nan 8.210 nan 0.000 0.413 267 E N 0.445 120.789 120.200 0.240 0.000 2.085 267 E HA -0.221 4.135 4.350 0.010 0.000 0.194 267 E C 2.337 179.032 176.600 0.159 0.000 0.994 267 E CA 1.408 57.943 56.400 0.226 0.000 0.801 267 E CB -0.124 29.760 29.700 0.306 0.000 0.743 267 E HN 0.442 nan 8.360 nan 0.000 0.453 268 M N 0.394 120.086 119.600 0.153 0.000 2.077 268 M HA -0.152 4.334 4.480 0.010 0.000 0.261 268 M C 2.483 178.764 176.300 -0.031 0.000 1.070 268 M CA 1.395 56.718 55.300 0.039 0.000 1.125 268 M CB -0.285 32.362 32.600 0.078 0.000 1.339 268 M HN -0.070 nan 8.290 nan 0.000 0.409 269 K N 0.207 120.565 120.400 -0.069 0.000 2.025 269 K HA -0.091 4.235 4.320 0.010 0.000 0.207 269 K C 1.403 177.756 176.600 -0.412 0.000 1.049 269 K CA 1.553 57.644 56.287 -0.327 0.000 0.933 269 K CB 0.103 32.250 32.500 -0.589 0.000 0.714 269 K HN 0.193 nan 8.250 nan 0.000 0.438 270 F N -0.270 119.696 119.950 0.027 0.000 2.653 270 F HA 0.225 4.759 4.527 0.011 0.000 0.288 270 F C 1.393 177.207 175.800 0.023 0.000 1.121 270 F CA 0.042 58.057 58.000 0.024 0.000 1.384 270 F CB 0.563 39.581 39.000 0.030 0.000 1.115 270 F HN -0.221 nan 8.300 nan 0.000 0.599 271 K N 0.206 120.722 120.400 0.194 0.000 2.397 271 K HA 0.145 4.471 4.320 0.010 0.000 0.202 271 K C 0.355 176.983 176.600 0.048 0.000 1.022 271 K CA 0.054 56.414 56.287 0.123 0.000 1.141 271 K CB -0.105 32.476 32.500 0.135 0.000 0.857 271 K HN 0.157 nan 8.250 nan 0.000 0.514 272 N N 0.998 119.705 118.700 0.012 0.000 2.900 272 N HA -0.193 4.553 4.740 0.010 0.000 0.240 272 N C -0.719 174.728 175.510 -0.105 0.000 0.953 272 N CA 0.231 53.256 53.050 -0.042 0.000 0.950 272 N CB -0.147 38.325 38.487 -0.025 0.000 1.102 272 N HN 0.216 nan 8.380 nan 0.000 0.593 273 Q N 0.812 120.529 119.800 -0.139 0.000 2.361 273 Q HA 0.192 4.538 4.340 0.010 0.000 0.276 273 Q C -0.153 175.518 176.000 -0.548 0.000 1.022 273 Q CA 0.574 56.160 55.803 -0.362 0.000 0.898 273 Q CB 1.260 29.762 28.738 -0.394 0.000 1.246 273 Q HN 0.386 nan 8.270 nan 0.000 0.410 274 L N 2.775 123.588 121.223 -0.683 0.000 2.406 274 L HA 0.458 4.804 4.340 0.010 0.000 0.272 274 L C -1.710 174.798 176.870 -0.603 0.000 0.980 274 L CA -0.287 54.237 54.840 -0.526 0.000 0.831 274 L CB 1.073 42.995 42.059 -0.228 0.000 1.253 274 L HN 0.440 nan 8.230 nan 0.000 0.406 275 F N 6.877 126.837 119.950 0.016 0.000 2.311 275 F HA 0.477 5.010 4.527 0.010 0.000 0.371 275 F C -1.361 174.444 175.800 0.007 0.000 1.083 275 F CA -1.442 56.562 58.000 0.006 0.000 1.113 275 F CB 0.982 39.981 39.000 -0.001 0.000 1.349 275 F HN 0.448 nan 8.300 nan 0.000 0.470 276 P HA -0.153 nan 4.420 nan 0.000 0.220 276 P C 0.187 177.523 177.300 0.060 0.000 1.148 276 P CA 1.230 64.371 63.100 0.068 0.000 0.803 276 P CB 0.599 32.321 31.700 0.036 0.000 0.782 277 M N -0.088 119.546 119.600 0.056 0.000 2.259 277 M HA 0.436 4.922 4.480 0.010 0.000 0.304 277 M C -1.491 174.794 176.300 -0.025 0.000 1.019 277 M CA -0.897 54.399 55.300 -0.007 0.000 0.922 277 M CB 1.779 34.325 32.600 -0.089 0.000 1.600 277 M HN -0.328 nan 8.290 nan 0.000 0.433 278 I N 5.471 125.995 120.570 -0.076 0.000 2.509 278 I HA 0.486 4.662 4.170 0.010 0.000 0.293 278 I C -0.995 174.872 176.117 -0.417 0.000 1.020 278 I CA -0.699 60.457 61.300 -0.239 0.000 1.088 278 I CB 2.254 40.099 38.000 -0.258 0.000 1.267 278 I HN 0.660 nan 8.210 nan 0.000 0.430 279 I N 5.395 125.700 120.570 -0.442 0.000 2.433 279 I HA 0.296 4.472 4.170 0.010 0.000 0.292 279 I C -0.600 175.173 176.117 -0.573 0.000 1.001 279 I CA -0.526 60.498 61.300 -0.460 0.000 1.119 279 I CB 1.859 39.709 38.000 -0.249 0.000 1.289 279 I HN 0.515 nan 8.210 nan 0.000 0.438 280 C N 9.020 127.918 119.300 -0.670 0.000 2.239 280 C HA 0.502 4.968 4.460 0.010 0.000 0.323 280 C C -1.518 173.303 174.990 -0.282 0.000 1.205 280 C CA -1.564 57.154 59.018 -0.499 0.000 1.584 280 C CB 0.357 27.819 27.740 -0.463 0.000 2.201 280 C HN 0.607 nan 8.230 nan 0.000 0.475 281 P HA 0.147 nan 4.420 nan 0.000 0.261 281 P C 0.983 178.281 177.300 -0.003 0.000 1.352 281 P CA 0.411 63.462 63.100 -0.082 0.000 0.891 281 P CB 0.120 31.783 31.700 -0.063 0.000 1.383 282 A N -0.671 122.142 122.820 -0.012 0.000 2.070 282 A HA -0.129 4.197 4.320 0.010 0.000 0.220 282 A C 1.629 179.372 177.584 0.265 0.000 1.159 282 A CA 0.940 53.036 52.037 0.099 0.000 0.656 282 A CB -1.440 17.625 19.000 0.107 0.000 0.800 282 A HN 0.180 nan 8.150 nan 0.000 0.453 283 W N -0.065 121.269 121.300 0.056 0.000 2.678 283 W HA 0.255 4.921 4.660 0.010 0.000 0.256 283 W C 0.411 176.948 176.519 0.030 0.000 1.280 283 W CA -0.768 56.607 57.345 0.051 0.000 1.345 283 W CB -0.610 28.887 29.460 0.061 0.000 1.118 283 W HN 0.099 nan 8.180 nan 0.000 0.629 284 I N 3.285 124.002 120.570 0.246 0.000 2.517 284 I HA -0.048 4.128 4.170 0.010 0.000 0.285 284 I C -1.032 175.141 176.117 0.093 0.000 1.106 284 I CA -1.253 60.131 61.300 0.140 0.000 1.402 284 I CB 0.775 38.828 38.000 0.089 0.000 1.399 284 I HN -0.333 nan 8.210 nan 0.000 0.535 285 P HA -0.160 nan 4.420 nan 0.000 0.216 285 P C 1.065 178.380 177.300 0.025 0.000 1.150 285 P CA 1.179 64.302 63.100 0.038 0.000 0.837 285 P CB 0.260 31.972 31.700 0.020 0.000 0.786 286 E N -0.708 119.504 120.200 0.020 0.000 2.153 286 E HA -0.093 4.263 4.350 0.010 0.000 0.194 286 E C 1.639 178.243 176.600 0.005 0.000 0.988 286 E CA 0.834 57.237 56.400 0.005 0.000 0.811 286 E CB -0.821 28.879 29.700 0.001 0.000 0.746 286 E HN 0.236 nan 8.360 nan 0.000 0.466 287 L N 0.662 121.897 121.223 0.021 0.000 2.599 287 L HA 0.070 4.416 4.340 0.010 0.000 0.230 287 L C 1.130 178.021 176.870 0.035 0.000 1.141 287 L CA 0.315 55.168 54.840 0.022 0.000 0.877 287 L CB 0.092 42.166 42.059 0.025 0.000 1.009 287 L HN 0.124 nan 8.230 nan 0.000 0.447 288 N N -0.260 118.462 118.700 0.037 0.000 2.171 288 N HA 0.193 4.939 4.740 0.010 0.000 0.212 288 N C 0.412 175.939 175.510 0.028 0.000 1.184 288 N CA 0.022 53.099 53.050 0.045 0.000 0.888 288 N CB 1.071 39.591 38.487 0.054 0.000 1.038 288 N HN 0.092 nan 8.380 nan 0.000 0.517 289 A N 1.262 124.083 122.820 0.003 0.000 2.409 289 A HA 0.401 4.727 4.320 0.010 0.000 0.262 289 A C 0.239 177.776 177.584 -0.078 0.000 1.113 289 A CA -0.029 51.989 52.037 -0.031 0.000 0.790 289 A CB 0.543 19.519 19.000 -0.040 0.000 1.046 289 A HN -0.038 nan 8.150 nan 0.000 0.496 290 V N 4.105 123.951 119.914 -0.112 0.000 2.311 290 V HA 0.278 4.404 4.120 0.010 0.000 0.275 290 V C -0.172 175.773 176.094 -0.249 0.000 1.022 290 V CA -0.206 61.933 62.300 -0.268 0.000 0.830 290 V CB 0.607 32.302 31.823 -0.213 0.000 1.012 290 V HN 0.963 nan 8.190 nan 0.000 0.452 291 E N 3.936 123.932 120.200 -0.340 0.000 2.165 291 E HA 0.442 4.798 4.350 0.010 0.000 0.266 291 E C -0.875 175.559 176.600 -0.277 0.000 0.889 291 E CA -0.717 55.560 56.400 -0.205 0.000 0.756 291 E CB 1.700 31.311 29.700 -0.148 0.000 1.131 291 E HN 0.642 nan 8.360 nan 0.000 0.411 292 H N 2.019 120.997 119.070 -0.154 0.000 2.604 292 H HA 0.343 4.905 4.556 0.010 0.000 0.306 292 H C 0.129 175.436 175.328 -0.036 0.000 1.075 292 H CA -0.205 55.786 56.048 -0.094 0.000 1.357 292 H CB 1.530 31.266 29.762 -0.043 0.000 1.426 292 H HN 0.679 nan 8.280 nan 0.000 0.470 293 G N 2.875 111.713 108.800 0.063 0.000 3.013 293 G HA2 0.250 4.216 3.960 0.010 0.000 0.278 293 G HA3 0.250 4.216 3.960 0.010 0.000 0.278 293 G C -1.675 173.317 174.900 0.154 0.000 1.353 293 G CA -1.241 43.898 45.100 0.065 0.000 1.043 293 G HN 0.277 nan 8.290 nan 0.000 0.523 294 P HA 0.015 nan 4.420 nan 0.000 0.217 294 P C 1.251 178.672 177.300 0.202 0.000 1.150 294 P CA 0.999 64.170 63.100 0.119 0.000 0.832 294 P CB 0.425 32.157 31.700 0.052 0.000 0.787 295 E N -1.008 119.279 120.200 0.144 0.000 2.364 295 E HA 0.281 4.637 4.350 0.010 0.000 0.196 295 E C 1.301 177.933 176.600 0.053 0.000 0.990 295 E CA 0.645 57.120 56.400 0.124 0.000 0.886 295 E CB 0.254 29.967 29.700 0.021 0.000 0.866 295 E HN 0.247 nan 8.360 nan 0.000 0.493 296 G N 0.228 108.953 108.800 -0.126 0.000 2.341 296 G HA2 0.434 4.400 3.960 0.010 0.000 0.299 296 G HA3 0.434 4.400 3.960 0.010 0.000 0.299 296 G C -1.545 173.089 174.900 -0.444 0.000 1.274 296 G CA -0.939 43.848 45.100 -0.521 0.000 0.853 296 G HN -0.019 nan 8.290 nan 0.000 0.493 297 I N 1.297 121.601 120.570 -0.444 0.000 2.354 297 I HA 0.506 4.682 4.170 0.010 0.000 0.292 297 I C 0.275 176.064 176.117 -0.546 0.000 0.989 297 I CA -0.635 60.295 61.300 -0.617 0.000 1.188 297 I CB 1.898 39.377 38.000 -0.868 0.000 1.342 297 I HN 0.362 nan 8.210 nan 0.000 0.457 298 S N 6.067 121.423 115.700 -0.573 0.000 2.489 298 S HA 0.678 5.154 4.470 0.010 0.000 0.291 298 S C -0.940 173.296 174.600 -0.608 0.000 1.151 298 S CA -0.319 57.633 58.200 -0.412 0.000 1.082 298 S CB 0.408 63.453 63.200 -0.259 0.000 1.019 298 S HN 0.332 nan 8.310 nan 0.000 0.492 299 F N 2.094 121.928 119.950 -0.193 0.000 2.529 299 F HA 0.519 5.052 4.527 0.010 0.000 0.320 299 F C 1.061 176.783 175.800 -0.130 0.000 1.118 299 F CA -0.719 57.185 58.000 -0.160 0.000 0.915 299 F CB 1.694 40.592 39.000 -0.170 0.000 1.161 299 F HN 0.726 nan 8.300 nan 0.000 0.445 300 G N 0.807 109.649 108.800 0.071 0.000 2.554 300 G HA2 0.344 4.310 3.960 0.010 0.000 0.238 300 G HA3 0.344 4.310 3.960 0.010 0.000 0.238 300 G C 0.765 175.689 174.900 0.040 0.000 1.259 300 G CA 0.026 45.144 45.100 0.031 0.000 0.843 300 G HN 0.932 nan 8.290 nan 0.000 0.582 301 A N 1.362 124.188 122.820 0.009 0.000 2.067 301 A HA 0.264 4.590 4.320 0.010 0.000 0.219 301 A C 2.450 180.039 177.584 0.009 0.000 1.158 301 A CA 1.966 54.002 52.037 -0.001 0.000 0.661 301 A CB -0.188 18.806 19.000 -0.010 0.000 0.801 301 A HN 1.239 nan 8.150 nan 0.000 0.452 302 A N -1.416 121.417 122.820 0.021 0.000 2.218 302 A HA 0.238 4.564 4.320 0.010 0.000 0.209 302 A C 0.888 178.493 177.584 0.035 0.000 1.168 302 A CA 0.018 52.072 52.037 0.030 0.000 0.804 302 A CB -0.893 18.132 19.000 0.042 0.000 0.834 302 A HN 0.444 nan 8.150 nan 0.000 0.482 303 C N 1.771 121.093 119.300 0.037 0.000 2.523 303 C HA 0.376 4.842 4.460 0.010 0.000 0.406 303 C C 1.426 176.408 174.990 -0.013 0.000 1.449 303 C CA -0.403 58.635 59.018 0.035 0.000 1.588 303 C CB -1.466 26.324 27.740 0.083 0.000 2.514 303 C HN 0.639 nan 8.230 nan 0.000 0.606 304 A N 4.374 127.189 122.820 -0.007 0.000 2.425 304 A HA 0.349 4.675 4.320 0.010 0.000 0.242 304 A C 1.117 178.648 177.584 -0.089 0.000 1.077 304 A CA -0.331 51.691 52.037 -0.025 0.000 0.781 304 A CB 0.160 19.160 19.000 -0.001 0.000 1.020 304 A HN 0.950 nan 8.150 nan 0.000 0.494 305 L N 1.888 123.047 121.223 -0.107 0.000 2.191 305 L HA -0.188 4.158 4.340 0.010 0.000 0.212 305 L C 2.786 179.541 176.870 -0.192 0.000 1.103 305 L CA 1.658 56.379 54.840 -0.198 0.000 0.769 305 L CB -0.489 41.421 42.059 -0.248 0.000 0.908 305 L HN 0.975 nan 8.230 nan 0.000 0.438 306 S N -1.471 114.159 115.700 -0.117 0.000 2.383 306 S HA -0.148 4.328 4.470 0.010 0.000 0.227 306 S C 2.077 176.626 174.600 -0.085 0.000 1.026 306 S CA 1.329 59.474 58.200 -0.092 0.000 0.981 306 S CB -0.303 62.868 63.200 -0.048 0.000 0.818 306 S HN 0.325 nan 8.310 nan 0.000 0.472 307 S N 1.382 117.039 115.700 -0.072 0.000 2.371 307 S HA 0.033 4.509 4.470 0.010 0.000 0.224 307 S C 1.982 176.550 174.600 -0.052 0.000 1.029 307 S CA 1.066 59.250 58.200 -0.027 0.000 0.978 307 S CB -0.544 62.667 63.200 0.019 0.000 0.833 307 S HN 0.429 nan 8.310 nan 0.000 0.466 308 V N 1.902 121.672 119.914 -0.240 0.000 2.287 308 V HA -0.218 3.908 4.120 0.010 0.000 0.248 308 V C 2.478 178.394 176.094 -0.297 0.000 1.053 308 V CA 2.135 64.104 62.300 -0.553 0.000 1.027 308 V CB -0.629 30.714 31.823 -0.800 0.000 0.646 308 V HN 0.530 nan 8.190 nan 0.000 0.447 309 E N 0.409 120.474 120.200 -0.225 0.000 2.051 309 E HA -0.281 4.075 4.350 0.010 0.000 0.192 309 E C 2.314 178.855 176.600 -0.097 0.000 0.991 309 E CA 1.690 57.991 56.400 -0.164 0.000 0.799 309 E CB -0.172 29.430 29.700 -0.164 0.000 0.748 309 E HN 0.567 nan 8.360 nan 0.000 0.449 310 K N -0.314 120.045 120.400 -0.068 0.000 2.009 310 K HA -0.162 4.164 4.320 0.010 0.000 0.210 310 K C 2.102 178.698 176.600 -0.007 0.000 1.049 310 K CA 2.055 58.324 56.287 -0.031 0.000 0.929 310 K CB -0.241 32.249 32.500 -0.016 0.000 0.714 310 K HN 0.104 nan 8.250 nan 0.000 0.440 311 T N 1.754 116.326 114.554 0.029 0.000 2.684 311 T HA -0.139 4.217 4.350 0.010 0.000 0.267 311 T C 1.700 176.397 174.700 -0.006 0.000 1.036 311 T CA 1.253 63.393 62.100 0.067 0.000 1.148 311 T CB -0.150 68.851 68.868 0.223 0.000 0.863 311 T HN 0.067 nan 8.240 nan 0.000 0.436 312 L N 0.601 121.794 121.223 -0.050 0.000 2.083 312 L HA 0.091 4.437 4.340 0.010 0.000 0.209 312 L C 2.308 179.145 176.870 -0.055 0.000 1.083 312 L CA 1.269 56.019 54.840 -0.150 0.000 0.752 312 L CB -1.106 40.857 42.059 -0.160 0.000 0.899 312 L HN 0.278 nan 8.230 nan 0.000 0.433 313 L N -1.074 120.129 121.223 -0.032 0.000 2.083 313 L HA -0.215 4.131 4.340 0.010 0.000 0.209 313 L C 2.451 179.328 176.870 0.011 0.000 1.083 313 L CA 1.098 55.933 54.840 -0.007 0.000 0.752 313 L CB -0.329 41.717 42.059 -0.022 0.000 0.899 313 L HN 0.353 nan 8.230 nan 0.000 0.433 314 E N -0.066 120.139 120.200 0.009 0.000 2.047 314 E HA -0.205 4.151 4.350 0.010 0.000 0.191 314 E C 2.317 178.945 176.600 0.047 0.000 0.987 314 E CA 1.070 57.484 56.400 0.023 0.000 0.799 314 E CB -0.167 29.547 29.700 0.022 0.000 0.752 314 E HN 0.493 nan 8.360 nan 0.000 0.449 315 A N 1.146 123.997 122.820 0.052 0.000 1.883 315 A HA -0.183 4.143 4.320 0.010 0.000 0.217 315 A C 2.527 180.213 177.584 0.170 0.000 1.186 315 A CA 1.470 53.577 52.037 0.117 0.000 0.624 315 A CB -0.825 18.184 19.000 0.015 0.000 0.822 315 A HN 0.129 nan 8.150 nan 0.000 0.444 316 V N -0.314 119.689 119.914 0.149 0.000 2.407 316 V HA -0.219 3.907 4.120 0.010 0.000 0.248 316 V C 2.977 179.128 176.094 0.095 0.000 1.055 316 V CA 1.852 64.242 62.300 0.151 0.000 1.049 316 V CB -1.109 30.790 31.823 0.126 0.000 0.662 316 V HN 0.628 nan 8.190 nan 0.000 0.455 317 A N -0.268 122.592 122.820 0.066 0.000 2.015 317 A HA -0.192 4.134 4.320 0.010 0.000 0.219 317 A C 2.336 179.946 177.584 0.042 0.000 1.163 317 A CA 1.944 54.008 52.037 0.045 0.000 0.646 317 A CB -0.269 18.748 19.000 0.029 0.000 0.806 317 A HN 0.571 nan 8.150 nan 0.000 0.448 318 K N -1.013 119.418 120.400 0.053 0.000 2.244 318 K HA 0.229 4.555 4.320 0.010 0.000 0.200 318 K C 0.267 176.892 176.600 0.042 0.000 1.052 318 K CA -0.036 56.274 56.287 0.038 0.000 0.980 318 K CB -0.073 32.446 32.500 0.032 0.000 0.838 318 K HN 0.415 nan 8.250 nan 0.000 0.481 319 L N 2.556 123.823 121.223 0.073 0.000 2.416 319 L HA 0.373 4.719 4.340 0.010 0.000 0.262 319 L C -2.159 174.737 176.870 0.043 0.000 1.093 319 L CA -2.572 52.304 54.840 0.060 0.000 0.801 319 L CB 0.741 42.873 42.059 0.121 0.000 1.191 319 L HN 0.044 nan 8.230 nan 0.000 0.459 320 P HA 0.045 nan 4.420 nan 0.000 0.268 320 P C 0.554 177.865 177.300 0.019 0.000 1.204 320 P CA -0.039 63.064 63.100 0.004 0.000 0.768 320 P CB 0.554 32.239 31.700 -0.025 0.000 0.842 321 T N 1.158 115.730 114.554 0.029 0.000 2.680 321 T HA -0.269 4.087 4.350 0.010 0.000 0.268 321 T C 1.622 176.336 174.700 0.024 0.000 1.033 321 T CA 1.773 63.898 62.100 0.041 0.000 1.152 321 T CB -0.455 68.444 68.868 0.051 0.000 0.859 321 T HN 0.457 nan 8.240 nan 0.000 0.452 322 Q N 0.796 120.597 119.800 0.003 0.000 2.364 322 Q HA 0.022 4.368 4.340 0.010 0.000 0.207 322 Q C 1.813 177.762 176.000 -0.085 0.000 0.970 322 Q CA 1.407 57.187 55.803 -0.038 0.000 0.888 322 Q CB -0.106 28.605 28.738 -0.045 0.000 0.951 322 Q HN 0.471 nan 8.270 nan 0.000 0.469 323 K N -1.413 118.944 120.400 -0.071 0.000 2.361 323 K HA 0.078 4.404 4.320 0.010 0.000 0.194 323 K C 0.865 177.389 176.600 -0.127 0.000 1.032 323 K CA 1.047 57.279 56.287 -0.091 0.000 1.048 323 K CB 0.644 33.067 32.500 -0.128 0.000 0.842 323 K HN 0.236 nan 8.250 nan 0.000 0.526 324 T N -1.960 112.535 114.554 -0.098 0.000 3.215 324 T HA 0.202 4.558 4.350 0.010 0.000 0.271 324 T C 0.944 175.557 174.700 -0.144 0.000 1.012 324 T CA -0.386 61.630 62.100 -0.139 0.000 0.899 324 T CB 0.348 69.316 68.868 0.166 0.000 1.089 324 T HN -0.084 nan 8.240 nan 0.000 0.552 325 E N 1.357 121.462 120.200 -0.159 0.000 2.051 325 E HA -0.078 4.278 4.350 0.010 0.000 0.192 325 E C 2.166 178.670 176.600 -0.160 0.000 0.991 325 E CA 1.058 57.426 56.400 -0.054 0.000 0.799 325 E CB -0.229 29.487 29.700 0.026 0.000 0.748 325 E HN 0.460 nan 8.360 nan 0.000 0.449 326 V N 1.242 120.890 119.914 -0.443 0.000 2.358 326 V HA -0.215 3.911 4.120 0.010 0.000 0.246 326 V C 2.200 178.111 176.094 -0.304 0.000 1.047 326 V CA 1.393 63.253 62.300 -0.733 0.000 1.035 326 V CB -0.674 30.711 31.823 -0.731 0.000 0.658 326 V HN 0.074 nan 8.190 nan 0.000 0.452 327 F N 1.009 120.852 119.950 -0.177 0.000 2.120 327 F HA -0.174 4.359 4.527 0.010 0.000 0.300 327 F C 2.571 178.322 175.800 -0.081 0.000 1.095 327 F CA 1.375 59.318 58.000 -0.096 0.000 1.249 327 F CB -1.137 37.845 39.000 -0.030 0.000 0.995 327 F HN 0.086 nan 8.300 nan 0.000 0.480 328 R N -0.185 120.387 120.500 0.119 0.000 2.090 328 R HA -0.039 4.307 4.340 0.010 0.000 0.228 328 R C 2.616 178.935 176.300 0.032 0.000 1.110 328 R CA 0.931 57.073 56.100 0.070 0.000 0.973 328 R CB -1.032 29.311 30.300 0.071 0.000 0.869 328 R HN 0.387 nan 8.270 nan 0.000 0.440 329 G N 0.585 109.407 108.800 0.036 0.000 2.476 329 G HA2 -0.252 3.714 3.960 0.010 0.000 0.218 329 G HA3 -0.252 3.714 3.960 0.010 0.000 0.218 329 G C 1.435 176.325 174.900 -0.017 0.000 1.164 329 G CA 1.018 46.168 45.100 0.083 0.000 0.768 329 G HN 0.135 nan 8.290 nan 0.000 0.560 330 V N 1.028 120.907 119.914 -0.059 0.000 2.295 330 V HA -0.154 3.972 4.120 0.010 0.000 0.246 330 V C 2.935 178.971 176.094 -0.096 0.000 1.049 330 V CA 1.631 63.876 62.300 -0.093 0.000 1.024 330 V CB -0.532 31.268 31.823 -0.039 0.000 0.648 330 V HN 0.348 nan 8.190 nan 0.000 0.447 331 L N -0.464 120.724 121.223 -0.057 0.000 2.083 331 L HA -0.146 4.200 4.340 0.010 0.000 0.209 331 L C 2.752 179.588 176.870 -0.057 0.000 1.083 331 L CA 1.305 56.105 54.840 -0.067 0.000 0.752 331 L CB -0.652 41.388 42.059 -0.032 0.000 0.899 331 L HN 0.319 nan 8.230 nan 0.000 0.433 332 E N -0.058 120.119 120.200 -0.038 0.000 2.110 332 E HA -0.202 4.154 4.350 0.010 0.000 0.193 332 E C 2.258 178.855 176.600 -0.005 0.000 0.988 332 E CA 0.978 57.363 56.400 -0.024 0.000 0.804 332 E CB -0.109 29.554 29.700 -0.061 0.000 0.745 332 E HN 0.492 nan 8.360 nan 0.000 0.458 333 Q N -0.073 119.708 119.800 -0.032 0.000 2.230 333 Q HA 0.016 4.362 4.340 0.010 0.000 0.202 333 Q C 2.280 178.323 176.000 0.073 0.000 0.963 333 Q CA 0.509 56.322 55.803 0.018 0.000 0.866 333 Q CB -0.017 28.699 28.738 -0.037 0.000 0.931 333 Q HN 0.336 nan 8.270 nan 0.000 0.452 334 L N 0.050 121.227 121.223 -0.077 0.000 2.554 334 L HA 0.038 4.384 4.340 0.010 0.000 0.226 334 L C 2.407 179.243 176.870 -0.056 0.000 1.137 334 L CA 0.087 54.810 54.840 -0.195 0.000 0.863 334 L CB -0.167 41.696 42.059 -0.325 0.000 0.985 334 L HN 0.121 nan 8.230 nan 0.000 0.451 335 R N 0.693 121.187 120.500 -0.010 0.000 2.088 335 R HA -0.177 4.169 4.340 0.010 0.000 0.232 335 R C 0.141 176.328 176.300 -0.188 0.000 1.136 335 R CA 1.825 57.860 56.100 -0.108 0.000 0.926 335 R CB -0.054 30.221 30.300 -0.041 0.000 0.837 335 R HN 0.246 nan 8.270 nan 0.000 0.429 336 W N 0.121 121.489 121.300 0.113 0.000 1.993 336 W HA 0.298 4.964 4.660 0.011 0.000 0.288 336 W C -1.312 175.301 176.519 0.156 0.000 0.844 336 W CA -0.754 56.659 57.345 0.113 0.000 2.039 336 W CB 0.598 30.107 29.460 0.081 0.000 2.270 336 W HN 0.031 nan 8.180 nan 0.000 0.389 337 F N 2.076 122.110 119.950 0.141 0.000 2.500 337 F HA 0.696 5.228 4.527 0.009 0.000 0.349 337 F C 0.731 176.569 175.800 0.064 0.000 1.127 337 F CA -0.460 57.590 58.000 0.084 0.000 0.998 337 F CB 0.354 39.371 39.000 0.027 0.000 1.237 337 F HN 0.300 nan 8.300 nan 0.000 0.439 338 A N 3.380 126.252 122.820 0.086 0.000 5.821 338 A HA 0.114 4.440 4.320 0.010 0.000 0.282 338 A C 0.433 178.109 177.584 0.153 0.000 2.032 338 A CA 0.677 52.782 52.037 0.113 0.000 0.715 338 A CB -1.901 17.200 19.000 0.167 0.000 1.178 338 A HN 1.760 nan 8.150 nan 0.000 0.370 339 G N -3.135 105.741 108.800 0.128 0.000 2.818 339 G HA2 0.556 4.522 3.960 0.010 0.000 0.286 339 G HA3 0.556 4.522 3.960 0.010 0.000 0.286 339 G C 0.317 175.260 174.900 0.072 0.000 1.364 339 G CA 0.339 45.493 45.100 0.090 0.000 0.938 339 G HN 0.725 nan 8.290 nan 0.000 0.490 340 K N -0.318 120.105 120.400 0.039 0.000 2.103 340 K HA -0.144 4.182 4.320 0.010 0.000 0.207 340 K C 2.483 179.104 176.600 0.035 0.000 1.048 340 K CA 1.442 57.743 56.287 0.023 0.000 0.930 340 K CB -0.240 32.264 32.500 0.008 0.000 0.716 340 K HN 0.510 nan 8.250 nan 0.000 0.444 341 Q N 0.381 120.207 119.800 0.044 0.000 2.061 341 Q HA -0.101 4.245 4.340 0.010 0.000 0.204 341 Q C 2.253 178.289 176.000 0.060 0.000 0.984 341 Q CA 1.307 57.139 55.803 0.048 0.000 0.846 341 Q CB -0.395 28.372 28.738 0.048 0.000 0.902 341 Q HN 0.037 nan 8.270 nan 0.000 0.421 342 V N 0.680 120.641 119.914 0.077 0.000 2.379 342 V HA -0.196 3.930 4.120 0.010 0.000 0.245 342 V C 1.943 178.098 176.094 0.102 0.000 1.044 342 V CA 1.581 63.940 62.300 0.098 0.000 1.036 342 V CB -0.361 31.536 31.823 0.123 0.000 0.664 342 V HN 0.298 nan 8.190 nan 0.000 0.453 343 K N 0.059 120.514 120.400 0.092 0.000 2.211 343 K HA -0.087 4.239 4.320 0.010 0.000 0.203 343 K C 2.257 178.865 176.600 0.014 0.000 1.050 343 K CA 1.427 57.740 56.287 0.045 0.000 0.945 343 K CB -0.186 32.315 32.500 0.002 0.000 0.732 343 K HN 0.376 nan 8.250 nan 0.000 0.451 344 S N 0.565 116.281 115.700 0.026 0.000 2.481 344 S HA -0.071 4.405 4.470 0.010 0.000 0.231 344 S C 1.847 176.469 174.600 0.037 0.000 0.996 344 S CA 1.177 59.390 58.200 0.023 0.000 0.942 344 S CB 0.152 63.368 63.200 0.027 0.000 0.768 344 S HN 0.315 nan 8.310 nan 0.000 0.520 345 V N -2.431 117.513 119.914 0.050 0.000 3.539 345 V HA 0.590 4.716 4.120 0.010 0.000 0.262 345 V C 0.632 176.764 176.094 0.063 0.000 1.381 345 V CA -0.001 62.336 62.300 0.061 0.000 1.060 345 V CB -0.566 31.300 31.823 0.071 0.000 0.842 345 V HN 0.253 nan 8.190 nan 0.000 0.445 346 A N 2.620 125.481 122.820 0.068 0.000 2.492 346 A HA 0.584 4.910 4.320 0.010 0.000 0.254 346 A C 0.728 178.339 177.584 0.045 0.000 1.091 346 A CA 0.755 52.839 52.037 0.077 0.000 0.768 346 A CB -0.293 18.783 19.000 0.126 0.000 1.028 346 A HN 1.084 nan 8.150 nan 0.000 0.498 347 S N 2.550 118.276 115.700 0.044 0.000 2.610 347 S HA 0.366 4.842 4.470 0.010 0.000 0.273 347 S C 0.925 175.536 174.600 0.018 0.000 1.274 347 S CA -0.442 57.771 58.200 0.021 0.000 1.023 347 S CB 0.964 64.179 63.200 0.025 0.000 0.962 347 S HN 0.933 nan 8.310 nan 0.000 0.523 348 L N 2.959 124.171 121.223 -0.018 0.000 2.017 348 L HA 0.153 4.499 4.340 0.010 0.000 0.208 348 L C 2.349 179.240 176.870 0.035 0.000 1.073 348 L CA 2.533 57.363 54.840 -0.017 0.000 0.745 348 L CB -1.451 40.543 42.059 -0.107 0.000 0.894 348 L HN 0.981 nan 8.230 nan 0.000 0.432 349 G N -1.308 107.501 108.800 0.015 0.000 2.408 349 G HA2 -0.179 3.787 3.960 0.010 0.000 0.217 349 G HA3 -0.179 3.787 3.960 0.010 0.000 0.217 349 G C 1.530 176.467 174.900 0.063 0.000 1.150 349 G CA 0.555 45.675 45.100 0.032 0.000 0.776 349 G HN 0.609 nan 8.290 nan 0.000 0.542 350 G N 0.917 109.748 108.800 0.051 0.000 2.476 350 G HA2 -0.347 3.619 3.960 0.010 0.000 0.218 350 G HA3 -0.347 3.619 3.960 0.010 0.000 0.218 350 G C 1.637 176.590 174.900 0.088 0.000 1.164 350 G CA 1.296 46.429 45.100 0.054 0.000 0.768 350 G HN 0.559 nan 8.290 nan 0.000 0.560 351 N N 0.052 118.823 118.700 0.119 0.000 2.084 351 N HA -0.060 4.686 4.740 0.010 0.000 0.190 351 N C 2.239 177.861 175.510 0.187 0.000 1.030 351 N CA 1.256 54.400 53.050 0.156 0.000 0.849 351 N CB -0.196 38.410 38.487 0.199 0.000 1.012 351 N HN 0.414 nan 8.380 nan 0.000 0.423 352 I N 0.332 121.041 120.570 0.232 0.000 2.142 352 I HA -0.239 3.937 4.170 0.010 0.000 0.240 352 I C 1.603 177.932 176.117 0.353 0.000 1.078 352 I CA 0.748 62.248 61.300 0.334 0.000 1.343 352 I CB -0.218 37.956 38.000 0.288 0.000 1.046 352 I HN 0.254 nan 8.210 nan 0.000 0.405 353 I N 0.266 120.975 120.570 0.231 0.000 2.546 353 I HA -0.168 4.008 4.170 0.010 0.000 0.255 353 I C 2.550 178.731 176.117 0.107 0.000 1.163 353 I CA 1.342 62.747 61.300 0.176 0.000 1.457 353 I CB -1.736 36.320 38.000 0.093 0.000 1.092 353 I HN 0.234 nan 8.210 nan 0.000 0.434 354 T N 1.450 116.055 114.554 0.085 0.000 2.699 354 T HA -0.131 4.225 4.350 0.010 0.000 0.268 354 T C 1.317 176.024 174.700 0.011 0.000 1.036 354 T CA 1.610 63.730 62.100 0.032 0.000 1.147 354 T CB -0.337 68.553 68.868 0.037 0.000 0.862 354 T HN 0.560 nan 8.240 nan 0.000 0.446 355 A N 1.337 124.194 122.820 0.061 0.000 2.739 355 A HA -0.133 4.193 4.320 0.010 0.000 0.296 355 A C 0.870 178.378 177.584 -0.127 0.000 1.488 355 A CA 0.697 52.728 52.037 -0.009 0.000 0.746 355 A CB -2.206 16.865 19.000 0.118 0.000 1.047 355 A HN 0.577 nan 8.150 nan 0.000 0.477 356 S N -0.216 115.431 115.700 -0.088 0.000 2.562 356 S HA 0.454 4.930 4.470 0.010 0.000 0.281 356 S C -0.450 174.105 174.600 -0.076 0.000 1.333 356 S CA -0.583 57.574 58.200 -0.070 0.000 1.052 356 S CB 0.594 63.778 63.200 -0.026 0.000 0.884 356 S HN 0.318 nan 8.310 nan 0.000 0.506 357 P HA -0.049 nan 4.420 nan 0.000 0.221 357 P C 0.806 178.103 177.300 -0.005 0.000 1.145 357 P CA 1.054 64.158 63.100 0.007 0.000 0.795 357 P CB -0.230 31.529 31.700 0.099 0.000 0.775 358 I N -5.417 115.155 120.570 0.003 0.000 3.914 358 I HA 0.285 4.461 4.170 0.010 0.000 0.333 358 I C 0.440 176.551 176.117 -0.011 0.000 1.449 358 I CA -0.514 60.790 61.300 0.006 0.000 1.135 358 I CB -0.130 37.880 38.000 0.017 0.000 1.073 358 I HN -0.260 nan 8.210 nan 0.000 0.401 359 S N 1.728 117.411 115.700 -0.027 0.000 2.575 359 S HA -0.042 4.434 4.470 0.010 0.000 0.295 359 S C 0.938 175.538 174.600 0.001 0.000 1.267 359 S CA 0.131 58.327 58.200 -0.006 0.000 1.074 359 S CB 0.210 63.403 63.200 -0.013 0.000 0.829 359 S HN 0.433 nan 8.310 nan 0.000 0.497 360 D N 4.065 124.494 120.400 0.049 0.000 2.347 360 D HA 0.048 4.694 4.640 0.010 0.000 0.213 360 D C 1.480 177.751 176.300 -0.048 0.000 0.985 360 D CA 0.649 54.675 54.000 0.044 0.000 0.879 360 D CB 0.221 41.108 40.800 0.146 0.000 0.919 360 D HN 0.546 nan 8.370 nan 0.000 0.526 361 L N 0.225 121.393 121.223 -0.091 0.000 2.286 361 L HA 0.040 4.386 4.340 0.010 0.000 0.203 361 L C 2.035 178.570 176.870 -0.557 0.000 1.068 361 L CA 0.176 54.759 54.840 -0.428 0.000 0.811 361 L CB -0.281 41.579 42.059 -0.331 0.000 0.989 361 L HN -0.171 nan 8.230 nan 0.000 0.467 362 N N 0.737 119.360 118.700 -0.129 0.000 2.094 362 N HA -0.148 4.598 4.740 0.010 0.000 0.191 362 N C -0.824 174.722 175.510 0.060 0.000 1.023 362 N CA 1.574 54.677 53.050 0.089 0.000 0.857 362 N CB -1.394 37.142 38.487 0.082 0.000 1.013 362 N HN 0.216 nan 8.380 nan 0.000 0.426 363 P HA -0.068 nan 4.420 nan 0.000 0.216 363 P C 1.729 179.028 177.300 -0.001 0.000 1.150 363 P CA 0.713 63.806 63.100 -0.012 0.000 0.837 363 P CB 0.087 31.749 31.700 -0.064 0.000 0.786 364 V N -1.344 118.519 119.914 -0.085 0.000 2.358 364 V HA -0.205 3.921 4.120 0.010 0.000 0.246 364 V C 2.182 178.342 176.094 0.110 0.000 1.047 364 V CA 1.688 64.013 62.300 0.042 0.000 1.035 364 V CB -1.338 30.383 31.823 -0.170 0.000 0.658 364 V HN 0.055 nan 8.190 nan 0.000 0.452 365 F N -0.946 119.053 119.950 0.082 0.000 2.186 365 F HA -0.216 4.317 4.527 0.011 0.000 0.299 365 F C 2.503 178.341 175.800 0.063 0.000 1.090 365 F CA 1.636 59.659 58.000 0.038 0.000 1.307 365 F CB -0.281 38.736 39.000 0.029 0.000 1.019 365 F HN 0.108 nan 8.300 nan 0.000 0.489 366 M N 0.615 120.393 119.600 0.296 0.000 2.067 366 M HA -0.172 4.314 4.480 0.010 0.000 0.260 366 M C 2.444 178.856 176.300 0.187 0.000 1.069 366 M CA 1.967 57.407 55.300 0.234 0.000 1.117 366 M CB -0.257 32.511 32.600 0.279 0.000 1.334 366 M HN 0.134 nan 8.290 nan 0.000 0.407 367 A N -0.237 122.697 122.820 0.190 0.000 2.019 367 A HA -0.142 4.184 4.320 0.010 0.000 0.219 367 A C 2.034 179.776 177.584 0.265 0.000 1.164 367 A CA 2.006 54.153 52.037 0.183 0.000 0.644 367 A CB -0.815 18.241 19.000 0.093 0.000 0.805 367 A HN 0.724 nan 8.150 nan 0.000 0.449 368 S N -1.996 113.863 115.700 0.264 0.000 2.556 368 S HA 0.397 4.873 4.470 0.010 0.000 0.216 368 S C 1.244 175.882 174.600 0.063 0.000 0.970 368 S CA 0.802 59.087 58.200 0.141 0.000 0.912 368 S CB -0.379 62.788 63.200 -0.055 0.000 0.790 368 S HN 1.832 nan 8.310 nan 0.000 0.504 369 G N 1.837 110.683 108.800 0.077 0.000 2.356 369 G HA2 -0.255 3.711 3.960 0.010 0.000 0.296 369 G HA3 -0.255 3.711 3.960 0.010 0.000 0.296 369 G C 0.082 174.966 174.900 -0.025 0.000 1.022 369 G CA 0.409 45.523 45.100 0.022 0.000 0.961 369 G HN 0.543 nan 8.290 nan 0.000 0.510 370 T N 0.820 115.365 114.554 -0.015 0.000 2.908 370 T HA 0.226 4.582 4.350 0.010 0.000 0.301 370 T C 0.978 175.576 174.700 -0.170 0.000 1.019 370 T CA 0.479 62.523 62.100 -0.094 0.000 1.152 370 T CB 0.510 69.314 68.868 -0.108 0.000 0.966 370 T HN 0.410 nan 8.240 nan 0.000 0.540 371 K N 3.595 123.891 120.400 -0.173 0.000 2.234 371 K HA 0.380 4.706 4.320 0.010 0.000 0.282 371 K C -0.416 176.051 176.600 -0.220 0.000 1.039 371 K CA -0.395 55.785 56.287 -0.178 0.000 0.928 371 K CB 0.891 33.313 32.500 -0.130 0.000 1.039 371 K HN 0.463 nan 8.250 nan 0.000 0.470 372 L N 2.900 123.977 121.223 -0.245 0.000 2.298 372 L HA 0.273 4.619 4.340 0.010 0.000 0.284 372 L C -0.155 176.619 176.870 -0.160 0.000 1.013 372 L CA -0.702 53.989 54.840 -0.248 0.000 0.824 372 L CB 1.677 43.502 42.059 -0.389 0.000 1.221 372 L HN 0.558 nan 8.230 nan 0.000 0.418 373 T N 4.763 119.245 114.554 -0.120 0.000 2.743 373 T HA 0.602 4.958 4.350 0.010 0.000 0.293 373 T C -0.058 174.608 174.700 -0.057 0.000 0.945 373 T CA -0.056 61.996 62.100 -0.081 0.000 1.030 373 T CB 0.693 69.518 68.868 -0.072 0.000 0.912 373 T HN 0.263 nan 8.240 nan 0.000 0.483 374 I N 3.239 123.786 120.570 -0.039 0.000 2.509 374 I HA 0.605 4.782 4.170 0.010 0.000 0.293 374 I C -0.587 175.521 176.117 -0.016 0.000 1.020 374 I CA -0.958 60.332 61.300 -0.016 0.000 1.088 374 I CB 2.116 40.123 38.000 0.012 0.000 1.267 374 I HN 0.276 nan 8.210 nan 0.000 0.430 375 V N 4.052 123.957 119.914 -0.015 0.000 2.925 375 V HA 0.709 4.835 4.120 0.010 0.000 0.311 375 V C -0.284 175.800 176.094 -0.016 0.000 1.104 375 V CA -0.423 61.867 62.300 -0.017 0.000 0.954 375 V CB 2.270 34.081 31.823 -0.019 0.000 1.022 375 V HN 0.901 nan 8.190 nan 0.000 0.427 376 S N 2.935 118.625 115.700 -0.018 0.000 2.806 376 S HA 0.645 5.122 4.470 0.010 0.000 0.306 376 S C -0.357 174.231 174.600 -0.020 0.000 1.167 376 S CA -0.954 57.234 58.200 -0.020 0.000 0.847 376 S CB 1.572 64.760 63.200 -0.021 0.000 1.216 376 S HN 0.778 nan 8.310 nan 0.000 0.532 377 R N 0.298 120.785 120.500 -0.022 0.000 2.507 377 R HA 0.413 4.759 4.340 0.010 0.000 0.341 377 R C 1.312 177.600 176.300 -0.020 0.000 0.960 377 R CA 1.451 57.538 56.100 -0.022 0.000 1.032 377 R CB -1.011 29.273 30.300 -0.026 0.000 0.933 377 R HN 1.354 nan 8.270 nan 0.000 0.418 378 G N 2.471 111.260 108.800 -0.017 0.000 2.956 378 G HA2 -0.341 3.625 3.960 0.010 0.000 0.210 378 G HA3 -0.341 3.625 3.960 0.010 0.000 0.210 378 G C 0.121 175.012 174.900 -0.016 0.000 1.316 378 G CA 0.077 45.167 45.100 -0.016 0.000 0.819 378 G HN 0.848 nan 8.290 nan 0.000 0.544 379 T N -0.917 113.628 114.554 -0.016 0.000 2.907 379 T HA 0.608 4.964 4.350 0.010 0.000 0.298 379 T C -0.060 174.630 174.700 -0.017 0.000 1.017 379 T CA 0.690 62.780 62.100 -0.016 0.000 1.118 379 T CB 2.011 70.869 68.868 -0.015 0.000 0.948 379 T HN 1.006 nan 8.240 nan 0.000 0.531 380 R N 1.930 122.420 120.500 -0.017 0.000 2.522 380 R HA 0.518 4.864 4.340 0.010 0.000 0.283 380 R C -1.053 175.234 176.300 -0.021 0.000 1.074 380 R CA -0.838 55.250 56.100 -0.020 0.000 0.925 380 R CB 1.235 31.522 30.300 -0.021 0.000 1.205 380 R HN 1.015 nan 8.270 nan 0.000 0.436 381 R N 1.525 122.011 120.500 -0.024 0.000 2.626 381 R HA 0.510 4.856 4.340 0.010 0.000 0.274 381 R C -1.594 174.684 176.300 -0.038 0.000 1.031 381 R CA -0.937 55.147 56.100 -0.026 0.000 0.898 381 R CB 2.189 32.478 30.300 -0.019 0.000 1.222 381 R HN 0.421 nan 8.270 nan 0.000 0.455 382 T N 2.032 116.559 114.554 -0.045 0.000 2.797 382 T HA 0.510 4.866 4.350 0.010 0.000 0.279 382 T C -0.401 174.257 174.700 -0.070 0.000 0.991 382 T CA -0.666 61.395 62.100 -0.065 0.000 0.979 382 T CB 1.568 70.396 68.868 -0.066 0.000 0.943 382 T HN 0.545 nan 8.240 nan 0.000 0.444 383 V N 1.158 121.011 119.914 -0.100 0.000 2.709 383 V HA 0.781 4.907 4.120 0.010 0.000 0.308 383 V C -3.110 172.892 176.094 -0.153 0.000 1.062 383 V CA -3.196 59.040 62.300 -0.106 0.000 0.901 383 V CB 1.788 33.558 31.823 -0.088 0.000 1.003 383 V HN 0.529 nan 8.190 nan 0.000 0.425 384 P HA 0.298 nan 4.420 nan 0.000 0.275 384 P C -0.317 176.884 177.300 -0.166 0.000 1.227 384 P CA -0.424 62.600 63.100 -0.127 0.000 0.781 384 P CB 0.623 32.281 31.700 -0.070 0.000 0.906 385 M N 3.598 123.077 119.600 -0.201 0.000 2.217 385 M HA 0.136 4.622 4.480 0.010 0.000 0.352 385 M C -0.329 175.940 176.300 -0.050 0.000 1.376 385 M CA 0.711 55.871 55.300 -0.232 0.000 1.107 385 M CB -0.001 32.470 32.600 -0.214 0.000 1.723 385 M HN 0.440 nan 8.290 nan 0.000 0.461 386 D N 2.592 122.977 120.400 -0.025 0.000 2.798 386 D HA 0.154 4.800 4.640 0.010 0.000 0.308 386 D C 0.865 177.211 176.300 0.077 0.000 1.187 386 D CA -0.313 53.711 54.000 0.039 0.000 1.033 386 D CB 0.035 40.819 40.800 -0.027 0.000 1.445 386 D HN 0.720 nan 8.370 nan 0.000 0.550 387 H N -1.260 117.898 119.070 0.147 0.000 2.422 387 H HA -0.136 4.426 4.556 0.010 0.000 0.298 387 H C 1.288 176.719 175.328 0.172 0.000 1.098 387 H CA 2.196 58.353 56.048 0.181 0.000 1.315 387 H CB -0.986 28.860 29.762 0.140 0.000 1.382 387 H HN 0.520 nan 8.280 nan 0.000 0.523 388 T N -2.267 112.084 114.554 -0.340 0.000 3.072 388 T HA -0.119 4.237 4.350 0.010 0.000 0.266 388 T C 1.752 176.413 174.700 -0.065 0.000 1.127 388 T CA 0.310 62.312 62.100 -0.162 0.000 1.107 388 T CB -0.894 67.830 68.868 -0.239 0.000 0.910 388 T HN 0.259 nan 8.240 nan 0.000 0.513 389 F N 1.684 121.476 119.950 -0.263 0.000 2.365 389 F HA 0.298 4.831 4.527 0.010 0.000 0.300 389 F C -0.068 175.380 175.800 -0.586 0.000 1.090 389 F CA -0.437 57.278 58.000 -0.474 0.000 1.408 389 F CB -0.113 38.486 39.000 -0.670 0.000 1.060 389 F HN 0.172 nan 8.300 nan 0.000 0.534 390 F N 1.751 121.703 119.950 0.004 0.000 2.359 390 F HA 0.328 4.862 4.527 0.010 0.000 0.370 390 F C -1.574 174.222 175.800 -0.007 0.000 1.077 390 F CA -2.025 55.947 58.000 -0.047 0.000 1.136 390 F CB 0.490 39.526 39.000 0.061 0.000 1.387 390 F HN -0.210 nan 8.300 nan 0.000 0.468 391 P HA -0.025 nan 4.420 nan 0.000 0.218 391 P C 0.116 177.474 177.300 0.097 0.000 1.152 391 P CA 0.888 64.028 63.100 0.065 0.000 0.826 391 P CB 0.571 32.272 31.700 0.001 0.000 0.790 392 S N -2.879 112.883 115.700 0.103 0.000 2.688 392 S HA 0.300 4.776 4.470 0.010 0.000 0.275 392 S C -1.052 173.639 174.600 0.152 0.000 1.175 392 S CA -0.956 57.319 58.200 0.126 0.000 0.818 392 S CB 0.254 63.517 63.200 0.104 0.000 1.157 392 S HN -0.026 nan 8.310 nan 0.000 0.482 393 Y N 2.822 123.149 120.300 0.045 0.000 2.865 393 Y HA 0.144 4.700 4.550 0.010 0.000 0.338 393 Y C 1.247 177.172 175.900 0.041 0.000 1.269 393 Y CA 1.022 59.143 58.100 0.036 0.000 1.585 393 Y CB 0.015 38.492 38.460 0.028 0.000 1.224 393 Y HN 0.805 nan 8.280 nan 0.000 0.554 394 R N 2.071 122.287 120.500 -0.475 0.000 3.863 394 R HA -0.246 4.100 4.340 0.010 0.000 0.313 394 R C -0.725 175.486 176.300 -0.148 0.000 1.202 394 R CA 1.061 56.913 56.100 -0.414 0.000 0.852 394 R CB -1.778 28.132 30.300 -0.651 0.000 1.292 394 R HN 0.718 nan 8.270 nan 0.000 0.519 395 K N 0.374 120.745 120.400 -0.048 0.000 2.259 395 K HA 0.488 4.814 4.320 0.010 0.000 0.249 395 K C 0.378 176.957 176.600 -0.035 0.000 0.942 395 K CA -0.237 56.030 56.287 -0.033 0.000 0.816 395 K CB 2.084 34.572 32.500 -0.020 0.000 1.155 395 K HN 0.159 nan 8.250 nan 0.000 0.428 396 T N -1.452 112.992 114.554 -0.185 0.000 2.907 396 T HA 0.344 4.700 4.350 0.010 0.000 0.290 396 T C -0.317 174.054 174.700 -0.549 0.000 1.066 396 T CA -0.891 60.882 62.100 -0.546 0.000 1.012 396 T CB 0.928 69.370 68.868 -0.710 0.000 1.184 396 T HN 0.249 nan 8.240 nan 0.000 0.522 397 L N 1.627 122.333 121.223 -0.861 0.000 2.583 397 L HA 0.453 4.799 4.340 0.010 0.000 0.239 397 L C -0.934 175.782 176.870 -0.258 0.000 1.347 397 L CA -0.166 54.413 54.840 -0.434 0.000 1.246 397 L CB -1.563 40.310 42.059 -0.310 0.000 1.496 397 L HN 0.500 nan 8.230 nan 0.000 0.413 398 L N -0.043 121.058 121.223 -0.203 0.000 2.341 398 L HA 0.646 4.992 4.340 0.010 0.000 0.267 398 L C 0.812 177.642 176.870 -0.066 0.000 1.009 398 L CA -0.915 53.874 54.840 -0.085 0.000 0.819 398 L CB 1.718 43.741 42.059 -0.060 0.000 1.323 398 L HN 0.338 nan 8.230 nan 0.000 0.425 399 G N 0.657 109.434 108.800 -0.039 0.000 2.572 399 G HA2 0.316 4.282 3.960 0.010 0.000 0.261 399 G HA3 0.316 4.282 3.960 0.010 0.000 0.261 399 G C -1.515 173.366 174.900 -0.032 0.000 1.197 399 G CA -0.852 44.228 45.100 -0.033 0.000 0.870 399 G HN 0.504 nan 8.290 nan 0.000 0.548 400 P HA -0.098 nan 4.420 nan 0.000 0.219 400 P C 0.950 178.236 177.300 -0.024 0.000 1.146 400 P CA 1.276 64.362 63.100 -0.023 0.000 0.808 400 P CB 0.417 32.108 31.700 -0.014 0.000 0.779 401 E N -0.391 119.795 120.200 -0.024 0.000 2.340 401 E HA 0.038 4.394 4.350 0.010 0.000 0.194 401 E C 0.516 177.100 176.600 -0.026 0.000 0.996 401 E CA -0.081 56.304 56.400 -0.025 0.000 0.869 401 E CB 0.098 29.783 29.700 -0.026 0.000 0.835 401 E HN 0.463 nan 8.360 nan 0.000 0.493 402 E N 1.369 121.555 120.200 -0.024 0.000 2.415 402 E HA 0.143 4.499 4.350 0.010 0.000 0.262 402 E C -0.252 176.337 176.600 -0.020 0.000 1.038 402 E CA 0.014 56.403 56.400 -0.019 0.000 0.921 402 E CB 0.662 30.355 29.700 -0.012 0.000 0.950 402 E HN 0.061 nan 8.360 nan 0.000 0.438 403 I N -0.269 120.291 120.570 -0.016 0.000 2.689 403 I HA 0.317 4.493 4.170 0.010 0.000 0.299 403 I C -1.117 174.997 176.117 -0.006 0.000 1.059 403 I CA -1.224 60.066 61.300 -0.017 0.000 1.055 403 I CB 1.140 39.123 38.000 -0.028 0.000 1.243 403 I HN 0.273 nan 8.210 nan 0.000 0.425 404 L N 5.332 126.557 121.223 0.003 0.000 2.369 404 L HA 0.327 4.673 4.340 0.010 0.000 0.279 404 L C 0.350 177.210 176.870 -0.017 0.000 1.108 404 L CA 0.144 54.984 54.840 0.002 0.000 0.852 404 L CB 0.911 42.983 42.059 0.022 0.000 1.169 404 L HN 0.905 nan 8.230 nan 0.000 0.452 405 L N 4.079 125.286 121.223 -0.027 0.000 2.130 405 L HA 0.353 4.699 4.340 0.010 0.000 0.200 405 L C 0.702 177.551 176.870 -0.035 0.000 1.075 405 L CA 1.432 56.255 54.840 -0.028 0.000 0.768 405 L CB -0.059 41.982 42.059 -0.030 0.000 0.933 405 L HN 0.847 nan 8.230 nan 0.000 0.451 406 S N -1.676 113.991 115.700 -0.055 0.000 2.607 406 S HA 0.693 5.169 4.470 0.010 0.000 0.273 406 S C -0.919 173.619 174.600 -0.104 0.000 1.148 406 S CA -0.727 57.434 58.200 -0.065 0.000 0.833 406 S CB 1.704 64.862 63.200 -0.069 0.000 1.130 406 S HN -0.020 nan 8.310 nan 0.000 0.470 407 I N 0.999 121.502 120.570 -0.112 0.000 2.478 407 I HA 0.449 4.625 4.170 0.010 0.000 0.287 407 I C -0.518 175.509 176.117 -0.149 0.000 1.042 407 I CA -0.133 61.053 61.300 -0.189 0.000 1.067 407 I CB 2.015 39.846 38.000 -0.282 0.000 1.233 407 I HN 0.827 nan 8.210 nan 0.000 0.431 408 E N 7.100 127.193 120.200 -0.178 0.000 2.113 408 E HA 0.501 4.857 4.350 0.010 0.000 0.273 408 E C -1.064 175.453 176.600 -0.139 0.000 0.924 408 E CA -0.584 55.723 56.400 -0.155 0.000 0.764 408 E CB 1.040 30.650 29.700 -0.150 0.000 1.104 408 E HN 0.513 nan 8.360 nan 0.000 0.406 409 I N 7.509 128.039 120.570 -0.067 0.000 2.325 409 I HA 0.247 4.423 4.170 0.010 0.000 0.291 409 I C -1.935 174.194 176.117 0.020 0.000 1.019 409 I CA -2.108 59.208 61.300 0.026 0.000 1.302 409 I CB 0.984 39.104 38.000 0.201 0.000 1.401 409 I HN 0.341 nan 8.210 nan 0.000 0.485 410 P HA 0.070 nan 4.420 nan 0.000 0.275 410 P C -0.964 176.109 177.300 -0.379 0.000 1.228 410 P CA -0.105 62.882 63.100 -0.187 0.000 0.786 410 P CB 0.469 32.087 31.700 -0.137 0.000 0.927 411 Y N 0.367 120.534 120.300 -0.222 0.000 2.578 411 Y HA 0.027 4.583 4.550 0.010 0.000 0.339 411 Y C 1.824 177.522 175.900 -0.337 0.000 1.231 411 Y CA 0.081 57.947 58.100 -0.390 0.000 1.461 411 Y CB 0.256 38.612 38.460 -0.174 0.000 1.323 411 Y HN 0.367 nan 8.280 nan 0.000 0.590 412 S N 2.891 118.470 115.700 -0.201 0.000 2.617 412 S HA 0.595 5.071 4.470 0.010 0.000 0.269 412 S C -0.293 174.232 174.600 -0.126 0.000 1.292 412 S CA -1.062 57.033 58.200 -0.175 0.000 1.010 412 S CB 1.335 64.414 63.200 -0.202 0.000 0.944 412 S HN 0.623 nan 8.310 nan 0.000 0.536 413 R N -0.044 120.370 120.500 -0.143 0.000 2.797 413 R HA 0.438 4.785 4.340 0.010 0.000 0.251 413 R C -0.291 175.904 176.300 -0.175 0.000 1.107 413 R CA -1.005 55.019 56.100 -0.127 0.000 1.084 413 R CB 0.429 30.670 30.300 -0.098 0.000 1.205 413 R HN 0.613 nan 8.270 nan 0.000 0.515 414 E N 1.947 122.065 120.200 -0.136 0.000 2.442 414 E HA -0.108 4.248 4.350 0.010 0.000 0.262 414 E C -0.266 176.225 176.600 -0.183 0.000 1.004 414 E CA 0.843 57.160 56.400 -0.139 0.000 0.928 414 E CB 0.103 29.759 29.700 -0.074 0.000 0.937 414 E HN 0.560 nan 8.360 nan 0.000 0.446 415 D N 0.915 121.176 120.400 -0.231 0.000 3.059 415 D HA -0.224 4.422 4.640 0.010 0.000 0.220 415 D C 0.031 176.050 176.300 -0.468 0.000 1.169 415 D CA 1.137 55.022 54.000 -0.192 0.000 0.902 415 D CB -0.752 40.077 40.800 0.048 0.000 1.116 415 D HN 0.536 nan 8.370 nan 0.000 0.417 416 E N -0.432 119.300 120.200 -0.780 0.000 2.187 416 E HA 0.564 4.920 4.350 0.010 0.000 0.268 416 E C -0.955 175.109 176.600 -0.894 0.000 0.896 416 E CA -0.538 55.483 56.400 -0.633 0.000 0.766 416 E CB 1.109 30.623 29.700 -0.310 0.000 1.142 416 E HN -0.079 nan 8.360 nan 0.000 0.408 417 F N 3.247 123.188 119.950 -0.014 0.000 2.588 417 F HA 0.586 5.120 4.527 0.012 0.000 0.314 417 F C -0.828 175.117 175.800 0.242 0.000 1.069 417 F CA -0.936 57.101 58.000 0.063 0.000 0.931 417 F CB 1.619 40.593 39.000 -0.045 0.000 1.260 417 F HN 0.383 nan 8.300 nan 0.000 0.465 418 F N 0.673 120.792 119.950 0.282 0.000 2.581 418 F HA 0.699 5.232 4.527 0.010 0.000 0.311 418 F C -0.759 175.109 175.800 0.114 0.000 1.113 418 F CA -0.278 57.810 58.000 0.147 0.000 0.935 418 F CB 1.928 40.922 39.000 -0.010 0.000 1.232 418 F HN 0.402 nan 8.300 nan 0.000 0.445 419 S N 2.557 118.031 115.700 -0.376 0.000 2.599 419 S HA 0.958 5.434 4.470 0.010 0.000 0.287 419 S C -1.329 172.809 174.600 -0.770 0.000 1.105 419 S CA -0.674 57.276 58.200 -0.416 0.000 0.899 419 S CB 1.906 64.961 63.200 -0.241 0.000 1.100 419 S HN 0.856 nan 8.310 nan 0.000 0.482 420 A N 1.453 123.804 122.820 -0.782 0.000 2.449 420 A HA 0.910 5.236 4.320 0.010 0.000 0.302 420 A C -1.633 175.341 177.584 -1.018 0.000 1.048 420 A CA -0.554 51.082 52.037 -0.668 0.000 0.708 420 A CB 0.724 19.582 19.000 -0.237 0.000 1.274 420 A HN 0.599 nan 8.150 nan 0.000 0.410 421 F N 0.667 120.367 119.950 -0.418 0.000 2.613 421 F HA 0.714 5.248 4.527 0.011 0.000 0.314 421 F C 0.175 175.611 175.800 -0.607 0.000 1.075 421 F CA -0.575 57.025 58.000 -0.666 0.000 0.945 421 F CB 2.625 40.780 39.000 -1.410 0.000 1.310 421 F HN 0.660 nan 8.300 nan 0.000 0.467 422 K N 0.626 120.887 120.400 -0.231 0.000 2.527 422 K HA 0.378 4.704 4.320 0.010 0.000 0.260 422 K C -1.510 175.243 176.600 0.254 0.000 0.937 422 K CA -1.091 55.209 56.287 0.020 0.000 0.826 422 K CB 2.386 34.923 32.500 0.063 0.000 1.359 422 K HN 0.708 nan 8.250 nan 0.000 0.434 423 Q N 1.004 121.020 119.800 0.361 0.000 2.315 423 Q HA 0.088 4.434 4.340 0.010 0.000 0.289 423 Q C -0.360 175.775 176.000 0.225 0.000 1.044 423 Q CA 0.304 56.297 55.803 0.317 0.000 0.920 423 Q CB 0.754 29.612 28.738 0.200 0.000 1.214 423 Q HN 0.756 nan 8.270 nan 0.000 0.392 424 A N 3.572 126.527 122.820 0.225 0.000 3.181 424 A HA 0.355 4.681 4.320 0.010 0.000 0.293 424 A C -0.812 176.837 177.584 0.107 0.000 1.346 424 A CA 0.196 52.312 52.037 0.132 0.000 1.018 424 A CB -0.251 18.803 19.000 0.090 0.000 1.093 424 A HN 0.612 nan 8.150 nan 0.000 0.629 425 S N -0.478 115.300 115.700 0.131 0.000 2.542 425 S HA 0.713 5.189 4.470 0.010 0.000 0.276 425 S C -0.926 173.729 174.600 0.092 0.000 1.148 425 S CA -0.868 57.389 58.200 0.096 0.000 0.886 425 S CB 1.415 64.680 63.200 0.108 0.000 1.109 425 S HN 0.632 nan 8.310 nan 0.000 0.458 426 R N 1.266 121.797 120.500 0.051 0.000 2.538 426 R HA 0.586 4.932 4.340 0.010 0.000 0.292 426 R C 0.272 176.585 176.300 0.022 0.000 1.008 426 R CA -0.719 55.404 56.100 0.038 0.000 0.896 426 R CB 1.485 31.793 30.300 0.013 0.000 1.187 426 R HN 0.934 nan 8.270 nan 0.000 0.440 427 R N 2.547 123.063 120.500 0.026 0.000 2.469 427 R HA 0.291 4.637 4.340 0.010 0.000 0.250 427 R C -0.677 175.626 176.300 0.005 0.000 0.909 427 R CA 0.080 56.189 56.100 0.014 0.000 1.050 427 R CB 0.862 31.175 30.300 0.022 0.000 1.256 427 R HN 0.627 nan 8.270 nan 0.000 0.550 428 E N 0.266 120.471 120.200 0.008 0.000 2.369 428 E HA 0.168 4.524 4.350 0.010 0.000 0.270 428 E C -0.656 175.944 176.600 -0.001 0.000 0.909 428 E CA -0.789 55.613 56.400 0.002 0.000 0.775 428 E CB 2.083 31.787 29.700 0.007 0.000 1.270 428 E HN -0.056 nan 8.360 nan 0.000 0.445 429 D N 1.214 121.612 120.400 -0.005 0.000 2.106 429 D HA -0.180 4.466 4.640 0.010 0.000 0.191 429 D C 0.755 177.060 176.300 0.009 0.000 0.997 429 D CA 1.735 55.729 54.000 -0.010 0.000 0.834 429 D CB 0.081 40.876 40.800 -0.008 0.000 0.956 429 D HN 0.523 nan 8.370 nan 0.000 0.448 430 D N -0.800 119.625 120.400 0.041 0.000 2.712 430 D HA 0.096 4.742 4.640 0.010 0.000 0.300 430 D C 0.278 176.624 176.300 0.077 0.000 1.521 430 D CA -0.319 53.717 54.000 0.060 0.000 0.790 430 D CB -0.760 40.095 40.800 0.092 0.000 1.155 430 D HN 0.375 nan 8.370 nan 0.000 0.456 431 I N -4.769 115.832 120.570 0.051 0.000 2.969 431 I HA 0.804 4.980 4.170 0.010 0.000 0.307 431 I C 0.216 176.353 176.117 0.034 0.000 1.149 431 I CA -0.967 60.359 61.300 0.044 0.000 1.008 431 I CB 2.417 40.432 38.000 0.024 0.000 1.232 431 I HN -0.073 nan 8.210 nan 0.000 0.435 432 A N 1.938 124.778 122.820 0.033 0.000 2.930 432 A HA -0.173 4.153 4.320 0.010 0.000 0.273 432 A C 0.091 177.703 177.584 0.047 0.000 1.435 432 A CA 0.922 52.978 52.037 0.032 0.000 0.780 432 A CB -1.667 17.352 19.000 0.030 0.000 1.034 432 A HN 0.751 nan 8.150 nan 0.000 0.562 433 K N 0.835 121.266 120.400 0.051 0.000 2.507 433 K HA 0.515 4.841 4.320 0.010 0.000 0.253 433 K C -0.302 176.349 176.600 0.084 0.000 0.969 433 K CA -0.398 55.929 56.287 0.067 0.000 0.908 433 K CB 1.351 33.888 32.500 0.061 0.000 1.127 433 K HN 0.326 nan 8.250 nan 0.000 0.437 434 V N 3.300 123.268 119.914 0.090 0.000 2.529 434 V HA 0.160 4.286 4.120 0.010 0.000 0.292 434 V C 0.596 176.860 176.094 0.283 0.000 1.028 434 V CA 0.135 62.543 62.300 0.179 0.000 1.074 434 V CB 0.993 32.893 31.823 0.128 0.000 0.958 434 V HN 0.807 nan 8.190 nan 0.000 0.481 435 T N 4.587 119.293 114.554 0.253 0.000 3.041 435 T HA 0.611 4.967 4.350 0.010 0.000 0.321 435 T C -0.848 173.893 174.700 0.067 0.000 1.184 435 T CA -0.302 61.879 62.100 0.135 0.000 1.050 435 T CB 0.996 69.904 68.868 0.066 0.000 1.159 435 T HN 1.150 nan 8.240 nan 0.000 0.469 436 C N 1.659 120.912 119.300 -0.078 0.000 3.173 436 C HA 1.043 5.509 4.460 0.010 0.000 0.310 436 C C 0.272 175.086 174.990 -0.293 0.000 1.306 436 C CA -0.584 58.282 59.018 -0.253 0.000 1.426 436 C CB 0.948 28.406 27.740 -0.470 0.000 1.800 436 C HN 1.193 nan 8.230 nan 0.000 0.470 437 G N 1.500 110.097 108.800 -0.338 0.000 2.513 437 G HA2 0.719 4.685 3.960 0.010 0.000 0.317 437 G HA3 0.719 4.685 3.960 0.010 0.000 0.317 437 G C -1.185 173.325 174.900 -0.650 0.000 1.277 437 G CA -0.678 44.175 45.100 -0.412 0.000 0.955 437 G HN 0.845 nan 8.290 nan 0.000 0.484 438 M N 1.984 120.893 119.600 -1.151 0.000 2.263 438 M HA 0.466 4.952 4.480 0.010 0.000 0.295 438 M C -0.445 175.060 176.300 -1.326 0.000 1.028 438 M CA -0.626 53.968 55.300 -1.176 0.000 0.921 438 M CB 3.150 34.827 32.600 -1.538 0.000 1.601 438 M HN 0.429 nan 8.290 nan 0.000 0.440 439 R N 1.954 122.122 120.500 -0.552 0.000 2.621 439 R HA 0.832 5.178 4.340 0.010 0.000 0.292 439 R C -2.038 174.360 176.300 0.164 0.000 0.969 439 R CA -0.627 55.426 56.100 -0.078 0.000 0.887 439 R CB 2.647 33.020 30.300 0.123 0.000 1.180 439 R HN 0.595 nan 8.270 nan 0.000 0.450 440 V N 5.832 125.857 119.914 0.184 0.000 2.638 440 V HA 0.514 4.641 4.120 0.010 0.000 0.306 440 V C -1.566 174.323 176.094 -0.342 0.000 1.052 440 V CA -0.857 61.364 62.300 -0.131 0.000 0.885 440 V CB 1.931 33.474 31.823 -0.467 0.000 0.999 440 V HN 0.680 nan 8.190 nan 0.000 0.424 441 L N 7.114 128.127 121.223 -0.351 0.000 2.313 441 L HA 0.705 5.051 4.340 0.010 0.000 0.283 441 L C -1.145 175.503 176.870 -0.370 0.000 1.013 441 L CA 0.147 54.792 54.840 -0.323 0.000 0.816 441 L CB 1.443 43.416 42.059 -0.143 0.000 1.236 441 L HN 0.580 nan 8.230 nan 0.000 0.419 442 F N 2.919 122.846 119.950 -0.037 0.000 2.425 442 F HA 0.452 4.985 4.527 0.009 0.000 0.331 442 F C 0.576 176.358 175.800 -0.031 0.000 1.085 442 F CA -0.839 57.145 58.000 -0.025 0.000 1.028 442 F CB 1.077 40.073 39.000 -0.008 0.000 1.177 442 F HN 0.412 nan 8.300 nan 0.000 0.487 443 Q N 2.391 122.295 119.800 0.173 0.000 2.333 443 Q HA 0.027 4.373 4.340 0.010 0.000 0.299 443 Q C -2.293 173.761 176.000 0.091 0.000 1.067 443 Q CA -1.327 54.529 55.803 0.088 0.000 0.943 443 Q CB -0.115 28.654 28.738 0.051 0.000 1.233 443 Q HN 0.206 nan 8.270 nan 0.000 0.401 444 P HA -0.086 nan 4.420 nan 0.000 0.258 444 P C 0.596 177.923 177.300 0.046 0.000 1.172 444 P CA 1.388 64.515 63.100 0.044 0.000 0.762 444 P CB 0.120 31.836 31.700 0.027 0.000 0.764 445 G N 2.223 111.051 108.800 0.046 0.000 2.175 445 G HA2 -0.265 3.701 3.960 0.010 0.000 0.265 445 G HA3 -0.265 3.701 3.960 0.010 0.000 0.265 445 G C 0.434 175.345 174.900 0.018 0.000 0.979 445 G CA 0.588 45.708 45.100 0.033 0.000 0.663 445 G HN 0.769 nan 8.290 nan 0.000 0.533 446 S N -1.433 114.276 115.700 0.016 0.000 2.768 446 S HA 0.808 5.284 4.470 0.010 0.000 0.300 446 S C 0.784 175.246 174.600 -0.230 0.000 1.122 446 S CA -0.352 57.834 58.200 -0.024 0.000 0.995 446 S CB 1.535 64.748 63.200 0.021 0.000 1.195 446 S HN 0.231 nan 8.310 nan 0.000 0.547 447 M N 0.415 119.860 119.600 -0.258 0.000 2.589 447 M HA 0.300 4.786 4.480 0.010 0.000 0.344 447 M C 0.107 176.246 176.300 -0.268 0.000 1.168 447 M CA -0.047 54.875 55.300 -0.630 0.000 0.956 447 M CB 0.428 32.883 32.600 -0.242 0.000 1.370 447 M HN 0.723 nan 8.290 nan 0.000 0.518 448 Q N 1.927 121.603 119.800 -0.206 0.000 2.303 448 Q HA 0.349 4.695 4.340 0.010 0.000 0.257 448 Q C -0.736 175.382 176.000 0.196 0.000 0.941 448 Q CA -0.408 55.181 55.803 -0.356 0.000 0.931 448 Q CB 1.450 29.760 28.738 -0.714 0.000 1.215 448 Q HN 0.134 nan 8.270 nan 0.000 0.437 449 V N 5.649 125.725 119.914 0.269 0.000 2.493 449 V HA -0.088 4.038 4.120 0.010 0.000 0.292 449 V C 1.140 177.293 176.094 0.100 0.000 1.016 449 V CA 0.796 63.247 62.300 0.252 0.000 1.097 449 V CB 0.726 32.723 31.823 0.290 0.000 0.947 449 V HN 0.885 nan 8.190 nan 0.000 0.479 450 K N 3.895 124.323 120.400 0.047 0.000 2.214 450 K HA 0.219 4.546 4.320 0.010 0.000 0.201 450 K C 0.513 177.122 176.600 0.015 0.000 1.049 450 K CA 0.503 56.805 56.287 0.026 0.000 0.978 450 K CB 0.540 33.052 32.500 0.019 0.000 0.842 450 K HN 0.798 nan 8.250 nan 0.000 0.474 451 E N 0.254 120.445 120.200 -0.015 0.000 2.356 451 E HA 0.377 4.733 4.350 0.010 0.000 0.275 451 E C -1.990 174.624 176.600 0.024 0.000 0.904 451 E CA -0.844 55.562 56.400 0.010 0.000 0.757 451 E CB 2.374 32.074 29.700 -0.000 0.000 1.232 451 E HN 0.002 nan 8.360 nan 0.000 0.442 452 L N 1.395 122.667 121.223 0.082 0.000 2.513 452 L HA 0.766 5.112 4.340 0.010 0.000 0.261 452 L C -2.036 174.911 176.870 0.129 0.000 0.945 452 L CA -0.264 54.664 54.840 0.146 0.000 0.848 452 L CB 2.071 44.280 42.059 0.250 0.000 1.334 452 L HN 0.642 nan 8.230 nan 0.000 0.407 453 A N 5.615 128.505 122.820 0.118 0.000 2.402 453 A HA 0.807 5.133 4.320 0.010 0.000 0.291 453 A C -1.856 175.736 177.584 0.014 0.000 1.051 453 A CA -0.351 51.732 52.037 0.076 0.000 0.716 453 A CB 1.067 20.110 19.000 0.072 0.000 1.223 453 A HN 0.611 nan 8.150 nan 0.000 0.425 454 L N 2.144 123.392 121.223 0.040 0.000 2.342 454 L HA 0.505 4.851 4.340 0.010 0.000 0.276 454 L C -0.954 175.900 176.870 -0.027 0.000 0.997 454 L CA -0.451 54.371 54.840 -0.031 0.000 0.838 454 L CB 1.592 43.738 42.059 0.146 0.000 1.224 454 L HN 0.696 nan 8.230 nan 0.000 0.416 455 C N 2.337 121.517 119.300 -0.200 0.000 2.455 455 C HA 0.685 5.151 4.460 0.010 0.000 0.320 455 C C -0.606 174.248 174.990 -0.225 0.000 1.226 455 C CA -0.964 58.019 59.018 -0.059 0.000 1.569 455 C CB 1.039 28.793 27.740 0.022 0.000 2.200 455 C HN 0.539 nan 8.230 nan 0.000 0.491 456 Y N 0.620 120.954 120.300 0.058 0.000 2.425 456 Y HA 0.609 5.164 4.550 0.009 0.000 0.344 456 Y C 0.695 176.615 175.900 0.034 0.000 0.969 456 Y CA -0.110 58.023 58.100 0.055 0.000 1.052 456 Y CB 1.790 40.287 38.460 0.062 0.000 1.215 456 Y HN 0.874 nan 8.280 nan 0.000 0.451 457 G N -0.005 108.896 108.800 0.167 0.000 2.488 457 G HA2 0.450 4.416 3.960 0.010 0.000 0.318 457 G HA3 0.450 4.416 3.960 0.010 0.000 0.318 457 G C 0.670 175.643 174.900 0.122 0.000 1.188 457 G CA -0.412 44.746 45.100 0.097 0.000 0.944 457 G HN 1.278 nan 8.290 nan 0.000 0.495 458 G N -0.418 108.426 108.800 0.074 0.000 2.153 458 G HA2 -0.228 3.738 3.960 0.010 0.000 0.252 458 G HA3 -0.228 3.738 3.960 0.010 0.000 0.252 458 G C 0.839 175.761 174.900 0.038 0.000 0.994 458 G CA 0.863 45.998 45.100 0.059 0.000 0.698 458 G HN 0.495 nan 8.290 nan 0.000 0.521 459 M N -0.740 118.883 119.600 0.039 0.000 2.300 459 M HA 0.647 5.133 4.480 0.010 0.000 0.313 459 M C 0.794 177.095 176.300 0.002 0.000 0.988 459 M CA 0.619 55.917 55.300 -0.004 0.000 1.012 459 M CB 0.096 32.672 32.600 -0.041 0.000 1.586 459 M HN 1.209 nan 8.290 nan 0.000 0.562 460 A N 0.586 123.421 122.820 0.024 0.000 2.457 460 A HA 0.469 4.795 4.320 0.010 0.000 0.305 460 A C -0.836 176.777 177.584 0.048 0.000 1.110 460 A CA -0.252 51.803 52.037 0.029 0.000 0.616 460 A CB -0.017 19.007 19.000 0.041 0.000 1.371 460 A HN 0.231 nan 8.150 nan 0.000 0.525 461 D N 0.029 120.467 120.400 0.063 0.000 2.325 461 D HA 0.192 4.838 4.640 0.010 0.000 0.234 461 D C 0.466 176.883 176.300 0.194 0.000 1.122 461 D CA 0.375 54.451 54.000 0.125 0.000 0.850 461 D CB -0.218 40.623 40.800 0.068 0.000 0.921 461 D HN 0.756 nan 8.370 nan 0.000 0.513 462 R N -2.561 118.001 120.500 0.102 0.000 2.728 462 R HA 0.376 4.722 4.340 0.010 0.000 0.274 462 R C -1.312 174.984 176.300 -0.006 0.000 1.030 462 R CA -0.813 55.307 56.100 0.033 0.000 0.876 462 R CB -0.233 30.124 30.300 0.095 0.000 1.259 462 R HN -0.189 nan 8.270 nan 0.000 0.468 463 T N 2.602 117.069 114.554 -0.145 0.000 2.888 463 T HA 0.347 4.703 4.350 0.010 0.000 0.301 463 T C 0.536 175.303 174.700 0.113 0.000 1.001 463 T CA -0.039 62.020 62.100 -0.068 0.000 1.147 463 T CB -0.211 68.511 68.868 -0.243 0.000 0.931 463 T HN 0.430 nan 8.240 nan 0.000 0.541 464 I N -0.852 119.811 120.570 0.155 0.000 2.892 464 I HA 0.804 4.980 4.170 0.010 0.000 0.306 464 I C -0.283 175.961 176.117 0.211 0.000 1.078 464 I CA -1.032 60.383 61.300 0.191 0.000 1.032 464 I CB 2.432 40.519 38.000 0.144 0.000 1.229 464 I HN 0.423 nan 8.210 nan 0.000 0.435 465 S N 2.486 118.303 115.700 0.194 0.000 2.454 465 S HA 0.704 5.180 4.470 0.010 0.000 0.306 465 S C 0.190 174.863 174.600 0.122 0.000 1.100 465 S CA -0.529 57.772 58.200 0.169 0.000 1.087 465 S CB 1.413 64.714 63.200 0.169 0.000 1.019 465 S HN 0.891 nan 8.310 nan 0.000 0.480 466 A N 6.034 128.946 122.820 0.153 0.000 3.051 466 A HA 0.300 4.626 4.320 0.010 0.000 0.257 466 A C 1.189 178.801 177.584 0.047 0.000 1.785 466 A CA -0.157 51.939 52.037 0.099 0.000 1.420 466 A CB -0.906 18.181 19.000 0.145 0.000 1.063 466 A HN 0.941 nan 8.150 nan 0.000 0.630 467 L N -0.293 120.935 121.223 0.008 0.000 2.046 467 L HA -0.200 4.146 4.340 0.010 0.000 0.208 467 L C 2.524 179.387 176.870 -0.012 0.000 1.077 467 L CA 1.542 56.371 54.840 -0.018 0.000 0.747 467 L CB -0.286 41.706 42.059 -0.112 0.000 0.896 467 L HN 0.540 nan 8.230 nan 0.000 0.432 468 K N -0.697 119.690 120.400 -0.022 0.000 2.026 468 K HA -0.133 4.193 4.320 0.010 0.000 0.208 468 K C 2.065 178.658 176.600 -0.011 0.000 1.048 468 K CA 1.856 58.133 56.287 -0.017 0.000 0.929 468 K CB -0.380 32.106 32.500 -0.023 0.000 0.713 468 K HN 0.269 nan 8.250 nan 0.000 0.439 469 T N 0.819 115.364 114.554 -0.016 0.000 2.708 469 T HA -0.156 4.200 4.350 0.010 0.000 0.266 469 T C 2.168 176.863 174.700 -0.008 0.000 1.037 469 T CA 2.075 64.157 62.100 -0.029 0.000 1.146 469 T CB -0.506 68.330 68.868 -0.053 0.000 0.865 469 T HN 0.510 nan 8.240 nan 0.000 0.435 470 T N 0.182 114.749 114.554 0.022 0.000 2.857 470 T HA -0.079 4.277 4.350 0.010 0.000 0.266 470 T C 2.012 176.749 174.700 0.062 0.000 1.048 470 T CA 1.058 63.193 62.100 0.060 0.000 1.139 470 T CB -0.371 68.552 68.868 0.090 0.000 0.874 470 T HN 0.133 nan 8.240 nan 0.000 0.455 471 Q N 1.817 121.643 119.800 0.042 0.000 2.135 471 Q HA -0.046 4.300 4.340 0.010 0.000 0.204 471 Q C 2.184 178.209 176.000 0.042 0.000 0.981 471 Q CA 1.737 57.564 55.803 0.041 0.000 0.856 471 Q CB -0.458 28.295 28.738 0.025 0.000 0.902 471 Q HN 0.678 nan 8.270 nan 0.000 0.425 472 K N -0.861 119.558 120.400 0.031 0.000 2.362 472 K HA -0.114 4.212 4.320 0.010 0.000 0.200 472 K C 1.067 177.696 176.600 0.048 0.000 1.046 472 K CA 0.877 57.182 56.287 0.030 0.000 0.952 472 K CB 0.268 32.775 32.500 0.011 0.000 0.753 472 K HN 0.178 nan 8.250 nan 0.000 0.466 473 Q N 0.338 120.177 119.800 0.066 0.000 2.319 473 Q HA 0.128 4.474 4.340 0.010 0.000 0.202 473 Q C 0.107 176.179 176.000 0.120 0.000 0.896 473 Q CA 0.112 55.976 55.803 0.101 0.000 0.942 473 Q CB 0.293 29.111 28.738 0.133 0.000 1.083 473 Q HN 0.311 nan 8.270 nan 0.000 0.510 474 L N 1.139 122.417 121.223 0.092 0.000 2.499 474 L HA -0.041 4.305 4.340 0.010 0.000 0.273 474 L C 0.797 177.707 176.870 0.068 0.000 1.195 474 L CA 0.279 55.167 54.840 0.081 0.000 0.882 474 L CB 0.146 42.242 42.059 0.062 0.000 1.133 474 L HN 0.217 nan 8.230 nan 0.000 0.483 475 S N -0.049 115.679 115.700 0.046 0.000 2.691 475 S HA -0.185 4.291 4.470 0.010 0.000 0.262 475 S C 0.429 175.006 174.600 -0.039 0.000 1.284 475 S CA 1.074 59.272 58.200 -0.004 0.000 1.372 475 S CB -0.948 62.272 63.200 0.034 0.000 1.693 475 S HN 0.647 nan 8.310 nan 0.000 0.647 476 K N 0.872 121.308 120.400 0.059 0.000 2.219 476 K HA 0.620 4.946 4.320 0.010 0.000 0.258 476 K C -0.068 176.589 176.600 0.094 0.000 1.008 476 K CA 0.146 56.522 56.287 0.150 0.000 0.928 476 K CB 0.141 32.749 32.500 0.179 0.000 0.983 476 K HN 0.146 nan 8.250 nan 0.000 0.484 477 F N 0.677 120.751 119.950 0.207 0.000 2.397 477 F HA 0.205 4.738 4.527 0.009 0.000 0.331 477 F C 0.437 176.424 175.800 0.312 0.000 1.090 477 F CA -0.496 57.648 58.000 0.240 0.000 1.065 477 F CB 0.777 39.862 39.000 0.142 0.000 1.184 477 F HN 0.398 nan 8.300 nan 0.000 0.499 478 W N 6.549 128.021 121.300 0.288 0.000 2.110 478 W HA 0.087 4.752 4.660 0.009 0.000 0.450 478 W C -0.740 175.947 176.519 0.279 0.000 0.893 478 W CA -0.069 57.446 57.345 0.283 0.000 1.688 478 W CB -0.433 29.114 29.460 0.144 0.000 1.779 478 W HN 0.719 nan 8.180 nan 0.000 0.300 479 N N 0.101 118.947 118.700 0.244 0.000 3.157 479 N HA 0.147 4.893 4.740 0.010 0.000 0.291 479 N C 0.627 176.228 175.510 0.151 0.000 1.515 479 N CA -0.560 52.636 53.050 0.243 0.000 0.807 479 N CB 0.387 38.982 38.487 0.179 0.000 1.672 479 N HN -0.072 nan 8.380 nan 0.000 0.592 480 E N -0.103 120.166 120.200 0.116 0.000 2.130 480 E HA -0.226 4.130 4.350 0.010 0.000 0.196 480 E C 1.117 177.675 176.600 -0.071 0.000 0.998 480 E CA 1.415 57.805 56.400 -0.017 0.000 0.806 480 E CB -0.167 29.547 29.700 0.022 0.000 0.738 480 E HN 0.637 nan 8.360 nan 0.000 0.459 481 K N 1.228 121.620 120.400 -0.014 0.000 2.097 481 K HA -0.077 4.249 4.320 0.010 0.000 0.205 481 K C 2.177 178.752 176.600 -0.040 0.000 1.050 481 K CA 0.681 56.958 56.287 -0.017 0.000 0.938 481 K CB -0.479 32.034 32.500 0.021 0.000 0.718 481 K HN 0.148 nan 8.250 nan 0.000 0.442 482 L N 0.131 121.332 121.223 -0.037 0.000 2.056 482 L HA -0.099 4.247 4.340 0.010 0.000 0.207 482 L C 2.081 178.859 176.870 -0.153 0.000 1.078 482 L CA 1.127 55.924 54.840 -0.073 0.000 0.749 482 L CB -0.437 41.581 42.059 -0.068 0.000 0.901 482 L HN 0.285 nan 8.230 nan 0.000 0.433 483 L N 0.142 121.203 121.223 -0.270 0.000 2.013 483 L HA -0.315 4.031 4.340 0.010 0.000 0.212 483 L C 2.565 179.341 176.870 -0.157 0.000 1.073 483 L CA 2.473 57.138 54.840 -0.292 0.000 0.753 483 L CB -0.902 40.738 42.059 -0.699 0.000 0.890 483 L HN 0.552 nan 8.230 nan 0.000 0.432 484 Q N -1.226 118.486 119.800 -0.148 0.000 2.079 484 Q HA -0.219 4.127 4.340 0.010 0.000 0.200 484 Q C 1.722 177.660 176.000 -0.104 0.000 0.974 484 Q CA 1.993 57.729 55.803 -0.111 0.000 0.840 484 Q CB -0.085 28.601 28.738 -0.087 0.000 0.898 484 Q HN 0.564 nan 8.270 nan 0.000 0.430 485 D N -0.279 120.062 120.400 -0.099 0.000 2.144 485 D HA -0.110 4.536 4.640 0.010 0.000 0.200 485 D C 1.981 178.200 176.300 -0.135 0.000 0.978 485 D CA 0.980 54.926 54.000 -0.090 0.000 0.833 485 D CB -0.069 40.696 40.800 -0.058 0.000 0.961 485 D HN 0.140 nan 8.370 nan 0.000 0.470 486 V N 0.505 120.294 119.914 -0.210 0.000 2.307 486 V HA -0.248 3.878 4.120 0.010 0.000 0.245 486 V C 2.663 178.568 176.094 -0.315 0.000 1.045 486 V CA 1.226 63.306 62.300 -0.365 0.000 1.024 486 V CB -0.486 30.844 31.823 -0.821 0.000 0.651 486 V HN 0.286 nan 8.190 nan 0.000 0.449 487 C N 0.318 119.478 119.300 -0.232 0.000 2.413 487 C HA -0.133 4.333 4.460 0.010 0.000 0.276 487 C C 3.089 178.007 174.990 -0.120 0.000 1.248 487 C CA 0.878 59.814 59.018 -0.137 0.000 1.742 487 C CB -1.373 26.320 27.740 -0.077 0.000 2.017 487 C HN 0.639 nan 8.230 nan 0.000 0.481 488 A N 0.625 123.378 122.820 -0.112 0.000 1.930 488 A HA 0.081 4.407 4.320 0.010 0.000 0.217 488 A C 2.393 179.923 177.584 -0.090 0.000 1.175 488 A CA 2.046 54.028 52.037 -0.090 0.000 0.627 488 A CB -1.155 17.799 19.000 -0.076 0.000 0.815 488 A HN 0.549 nan 8.150 nan 0.000 0.443 489 G N -0.150 108.588 108.800 -0.104 0.000 2.404 489 G HA2 -0.145 3.821 3.960 0.010 0.000 0.215 489 G HA3 -0.145 3.821 3.960 0.010 0.000 0.215 489 G C 1.569 176.409 174.900 -0.100 0.000 1.174 489 G CA 1.000 46.044 45.100 -0.093 0.000 0.780 489 G HN 0.417 nan 8.290 nan 0.000 0.537 490 L N 0.749 121.896 121.223 -0.127 0.000 2.017 490 L HA -0.085 4.261 4.340 0.010 0.000 0.208 490 L C 3.455 180.243 176.870 -0.136 0.000 1.073 490 L CA 1.056 55.814 54.840 -0.137 0.000 0.745 490 L CB -0.506 41.467 42.059 -0.144 0.000 0.894 490 L HN 0.308 nan 8.230 nan 0.000 0.432 491 A N -0.340 122.410 122.820 -0.117 0.000 1.948 491 A HA -0.297 4.029 4.320 0.010 0.000 0.220 491 A C 2.241 179.771 177.584 -0.089 0.000 1.177 491 A CA 2.300 54.275 52.037 -0.102 0.000 0.636 491 A CB -0.481 18.467 19.000 -0.087 0.000 0.815 491 A HN 0.521 nan 8.150 nan 0.000 0.449 492 E N -0.989 119.163 120.200 -0.080 0.000 2.030 492 E HA -0.130 4.226 4.350 0.010 0.000 0.189 492 E C 2.075 178.636 176.600 -0.064 0.000 0.974 492 E CA 0.779 57.140 56.400 -0.064 0.000 0.807 492 E CB -0.168 29.499 29.700 -0.054 0.000 0.771 492 E HN 0.685 nan 8.360 nan 0.000 0.451 493 E N 0.161 120.320 120.200 -0.067 0.000 2.118 493 E HA -0.168 4.188 4.350 0.010 0.000 0.195 493 E C 1.456 178.014 176.600 -0.069 0.000 0.992 493 E CA 1.053 57.418 56.400 -0.058 0.000 0.804 493 E CB 0.085 29.754 29.700 -0.052 0.000 0.741 493 E HN 0.293 nan 8.360 nan 0.000 0.458 494 L N 1.131 122.291 121.223 -0.104 0.000 2.769 494 L HA 0.198 4.545 4.340 0.010 0.000 0.240 494 L C 0.468 177.272 176.870 -0.110 0.000 1.163 494 L CA -0.480 54.283 54.840 -0.128 0.000 0.962 494 L CB 0.289 42.208 42.059 -0.234 0.000 1.258 494 L HN 0.005 nan 8.230 nan 0.000 0.513 495 S N 1.084 116.733 115.700 -0.086 0.000 2.558 495 S HA 0.346 4.822 4.470 0.010 0.000 0.288 495 S C -0.261 174.303 174.600 -0.059 0.000 1.318 495 S CA -0.256 57.900 58.200 -0.072 0.000 1.056 495 S CB 0.810 63.975 63.200 -0.058 0.000 0.853 495 S HN 0.191 nan 8.310 nan 0.000 0.505 496 L N 2.905 124.095 121.223 -0.055 0.000 2.307 496 L HA 0.406 4.752 4.340 0.010 0.000 0.284 496 L C 0.636 177.486 176.870 -0.034 0.000 1.023 496 L CA -0.751 54.063 54.840 -0.043 0.000 0.810 496 L CB 1.857 43.890 42.059 -0.044 0.000 1.231 496 L HN 0.946 nan 8.230 nan 0.000 0.423 497 S N 1.817 117.500 115.700 -0.028 0.000 2.568 497 S HA 0.122 4.598 4.470 0.010 0.000 0.282 497 S C -1.879 172.709 174.600 -0.021 0.000 1.338 497 S CA -0.966 57.220 58.200 -0.023 0.000 1.045 497 S CB 0.507 63.694 63.200 -0.021 0.000 0.873 497 S HN 0.453 nan 8.310 nan 0.000 0.516 498 P HA -0.096 nan 4.420 nan 0.000 0.217 498 P C 0.282 177.574 177.300 -0.014 0.000 1.148 498 P CA 1.200 64.290 63.100 -0.016 0.000 0.828 498 P CB 0.003 31.694 31.700 -0.015 0.000 0.783 499 D N -1.298 119.093 120.400 -0.015 0.000 2.427 499 D HA 0.199 4.845 4.640 0.010 0.000 0.224 499 D C 0.513 176.802 176.300 -0.017 0.000 1.157 499 D CA -0.066 53.925 54.000 -0.015 0.000 0.828 499 D CB -0.075 40.715 40.800 -0.015 0.000 0.974 499 D HN 0.073 nan 8.370 nan 0.000 0.498 500 A N 1.981 124.790 122.820 -0.018 0.000 2.498 500 A HA 0.276 4.602 4.320 0.010 0.000 0.239 500 A C -2.088 175.485 177.584 -0.019 0.000 1.068 500 A CA -0.707 51.318 52.037 -0.020 0.000 0.766 500 A CB -0.137 18.851 19.000 -0.021 0.000 1.003 500 A HN -0.066 nan 8.150 nan 0.000 0.497 501 P HA 0.301 nan 4.420 nan 0.000 0.264 501 P C 1.033 178.324 177.300 -0.015 0.000 1.193 501 P CA 1.640 64.723 63.100 -0.028 0.000 0.763 501 P CB 0.680 32.352 31.700 -0.048 0.000 0.810 502 G N 1.853 110.648 108.800 -0.007 0.000 2.213 502 G HA2 -0.024 3.942 3.960 0.010 0.000 0.236 502 G HA3 -0.024 3.942 3.960 0.010 0.000 0.236 502 G C 0.707 175.616 174.900 0.016 0.000 0.991 502 G CA 0.172 45.276 45.100 0.007 0.000 0.629 502 G HN 0.976 nan 8.290 nan 0.000 0.517 503 G N 0.168 108.974 108.800 0.010 0.000 2.574 503 G HA2 -0.062 3.904 3.960 0.010 0.000 0.282 503 G HA3 -0.062 3.904 3.960 0.010 0.000 0.282 503 G C 0.845 175.768 174.900 0.038 0.000 1.257 503 G CA 1.107 46.217 45.100 0.017 0.000 0.956 503 G HN 1.786 nan 8.290 nan 0.000 0.560 504 M N -0.940 118.693 119.600 0.056 0.000 2.393 504 M HA -0.205 4.281 4.480 0.010 0.000 0.201 504 M C 1.406 177.766 176.300 0.099 0.000 0.403 504 M CA 0.603 55.972 55.300 0.115 0.000 0.471 504 M CB -1.434 31.290 32.600 0.207 0.000 1.669 504 M HN 0.504 nan 8.290 nan 0.000 0.864 505 I N 0.069 120.667 120.570 0.046 0.000 2.142 505 I HA -0.239 3.937 4.170 0.010 0.000 0.240 505 I C 2.312 178.435 176.117 0.009 0.000 1.078 505 I CA 2.444 63.751 61.300 0.012 0.000 1.343 505 I CB -0.935 37.063 38.000 -0.002 0.000 1.046 505 I HN 0.569 nan 8.210 nan 0.000 0.405 506 E N 0.720 120.939 120.200 0.032 0.000 2.028 506 E HA -0.271 4.086 4.350 0.010 0.000 0.191 506 E C 2.369 179.009 176.600 0.066 0.000 0.988 506 E CA 1.098 57.515 56.400 0.028 0.000 0.799 506 E CB -0.309 29.407 29.700 0.027 0.000 0.755 506 E HN 0.241 nan 8.360 nan 0.000 0.447 507 F N 1.970 121.883 119.950 -0.061 0.000 2.087 507 F HA -0.212 4.320 4.527 0.009 0.000 0.299 507 F C 2.199 177.945 175.800 -0.091 0.000 1.100 507 F CA 1.829 59.787 58.000 -0.071 0.000 1.226 507 F CB -0.236 38.732 39.000 -0.053 0.000 0.983 507 F HN -0.053 nan 8.300 nan 0.000 0.479 508 R N -0.319 120.068 120.500 -0.190 0.000 2.062 508 R HA -0.120 4.226 4.340 0.010 0.000 0.229 508 R C 2.486 178.626 176.300 -0.266 0.000 1.128 508 R CA 1.255 57.166 56.100 -0.315 0.000 0.960 508 R CB -0.545 29.660 30.300 -0.158 0.000 0.855 508 R HN 0.279 nan 8.270 nan 0.000 0.432 509 R N 0.511 120.908 120.500 -0.173 0.000 2.096 509 R HA -0.151 4.195 4.340 0.010 0.000 0.240 509 R C 1.850 178.040 176.300 -0.184 0.000 1.139 509 R CA 2.176 58.178 56.100 -0.165 0.000 0.952 509 R CB -0.366 29.868 30.300 -0.110 0.000 0.854 509 R HN 0.118 nan 8.270 nan 0.000 0.436 510 T N 1.644 116.098 114.554 -0.166 0.000 2.720 510 T HA -0.114 4.242 4.350 0.010 0.000 0.268 510 T C 1.814 176.352 174.700 -0.270 0.000 1.037 510 T CA 1.447 63.452 62.100 -0.158 0.000 1.144 510 T CB -0.123 68.701 68.868 -0.074 0.000 0.864 510 T HN 0.191 nan 8.240 nan 0.000 0.444 511 L N 1.161 122.110 121.223 -0.457 0.000 2.017 511 L HA -0.146 4.200 4.340 0.010 0.000 0.208 511 L C 3.142 179.657 176.870 -0.591 0.000 1.073 511 L CA 1.830 56.205 54.840 -0.776 0.000 0.745 511 L CB -1.342 40.112 42.059 -1.009 0.000 0.894 511 L HN 0.480 nan 8.230 nan 0.000 0.432 512 T N -1.561 112.816 114.554 -0.296 0.000 2.699 512 T HA -0.214 4.142 4.350 0.010 0.000 0.268 512 T C 1.815 176.561 174.700 0.078 0.000 1.036 512 T CA 1.274 63.330 62.100 -0.073 0.000 1.147 512 T CB -0.540 68.071 68.868 -0.428 0.000 0.862 512 T HN 0.241 nan 8.240 nan 0.000 0.446 513 L N 0.683 121.887 121.223 -0.032 0.000 2.072 513 L HA 0.014 4.360 4.340 0.010 0.000 0.205 513 L C 3.190 180.143 176.870 0.137 0.000 1.079 513 L CA 1.321 56.200 54.840 0.066 0.000 0.752 513 L CB -0.839 41.206 42.059 -0.024 0.000 0.906 513 L HN 0.318 nan 8.230 nan 0.000 0.436 514 S N -0.136 115.555 115.700 -0.015 0.000 2.383 514 S HA -0.087 4.389 4.470 0.010 0.000 0.227 514 S C 1.871 176.536 174.600 0.109 0.000 1.026 514 S CA 1.243 59.459 58.200 0.027 0.000 0.981 514 S CB -0.312 62.816 63.200 -0.119 0.000 0.818 514 S HN 0.282 nan 8.310 nan 0.000 0.472 515 F N 0.195 120.136 119.950 -0.016 0.000 2.146 515 F HA -0.084 4.449 4.527 0.009 0.000 0.298 515 F C 2.153 177.933 175.800 -0.032 0.000 1.096 515 F CA 0.694 58.540 58.000 -0.256 0.000 1.275 515 F CB -0.315 38.650 39.000 -0.057 0.000 1.008 515 F HN 0.185 nan 8.300 nan 0.000 0.480 516 F N 0.434 120.590 119.950 0.343 0.000 2.126 516 F HA -0.286 4.247 4.527 0.010 0.000 0.299 516 F C 2.179 178.238 175.800 0.432 0.000 1.096 516 F CA 1.232 59.479 58.000 0.412 0.000 1.255 516 F CB -0.736 38.476 39.000 0.353 0.000 0.997 516 F HN -0.041 nan 8.300 nan 0.000 0.479 517 F N 1.484 121.519 119.950 0.141 0.000 2.126 517 F HA -0.188 4.343 4.527 0.006 0.000 0.299 517 F C 2.268 178.107 175.800 0.065 0.000 1.096 517 F CA 1.925 59.964 58.000 0.065 0.000 1.255 517 F CB -0.698 38.342 39.000 0.067 0.000 0.997 517 F HN -0.125 nan 8.300 nan 0.000 0.479 518 K N -0.816 119.540 120.400 -0.073 0.000 2.026 518 K HA -0.218 4.108 4.320 0.010 0.000 0.208 518 K C 2.140 178.767 176.600 0.046 0.000 1.048 518 K CA 1.744 57.933 56.287 -0.163 0.000 0.929 518 K CB -0.810 31.491 32.500 -0.332 0.000 0.713 518 K HN 0.309 nan 8.250 nan 0.000 0.439 519 F N 1.253 121.210 119.950 0.013 0.000 2.095 519 F HA -0.287 4.245 4.527 0.010 0.000 0.298 519 F C 2.255 178.059 175.800 0.005 0.000 1.104 519 F CA 1.346 59.409 58.000 0.105 0.000 1.232 519 F CB -0.831 38.240 39.000 0.119 0.000 0.987 519 F HN 0.065 nan 8.300 nan 0.000 0.475 520 Y N 0.780 120.853 120.300 -0.379 0.000 2.081 520 Y HA -0.269 4.286 4.550 0.008 0.000 0.280 520 Y C 2.169 178.004 175.900 -0.109 0.000 1.163 520 Y CA 2.362 60.303 58.100 -0.265 0.000 1.135 520 Y CB -0.784 37.413 38.460 -0.438 0.000 0.970 520 Y HN 0.121 nan 8.280 nan 0.000 0.498 521 L N -0.812 120.213 121.223 -0.330 0.000 2.131 521 L HA -0.230 4.116 4.340 0.010 0.000 0.210 521 L C 2.307 179.009 176.870 -0.280 0.000 1.092 521 L CA 1.762 56.376 54.840 -0.376 0.000 0.759 521 L CB -0.934 40.879 42.059 -0.411 0.000 0.903 521 L HN 0.273 nan 8.230 nan 0.000 0.435 522 T N -0.577 113.855 114.554 -0.203 0.000 2.812 522 T HA -0.115 4.242 4.350 0.010 0.000 0.264 522 T C 2.054 176.579 174.700 -0.291 0.000 1.042 522 T CA 1.093 63.105 62.100 -0.147 0.000 1.140 522 T CB -0.118 68.764 68.868 0.023 0.000 0.870 522 T HN 0.045 nan 8.240 nan 0.000 0.445 523 V N 1.723 121.370 119.914 -0.444 0.000 2.332 523 V HA -0.142 3.984 4.120 0.010 0.000 0.248 523 V C 2.507 178.225 176.094 -0.627 0.000 1.055 523 V CA 1.474 63.351 62.300 -0.705 0.000 1.038 523 V CB -0.721 30.522 31.823 -0.966 0.000 0.651 523 V HN 0.433 nan 8.190 nan 0.000 0.450 524 L N -0.284 120.681 121.223 -0.430 0.000 2.012 524 L HA -0.257 4.089 4.340 0.010 0.000 0.210 524 L C 2.640 179.338 176.870 -0.288 0.000 1.073 524 L CA 2.109 56.751 54.840 -0.331 0.000 0.748 524 L CB -0.602 41.266 42.059 -0.319 0.000 0.891 524 L HN 0.326 nan 8.230 nan 0.000 0.431 525 K N 0.449 120.694 120.400 -0.258 0.000 2.057 525 K HA -0.205 4.121 4.320 0.010 0.000 0.207 525 K C 2.133 178.605 176.600 -0.213 0.000 1.049 525 K CA 1.432 57.606 56.287 -0.188 0.000 0.931 525 K CB 0.090 32.508 32.500 -0.135 0.000 0.714 525 K HN 0.216 nan 8.250 nan 0.000 0.440 526 K N 0.491 120.699 120.400 -0.320 0.000 2.097 526 K HA -0.081 4.245 4.320 0.010 0.000 0.205 526 K C 2.018 178.383 176.600 -0.391 0.000 1.050 526 K CA 1.051 57.119 56.287 -0.365 0.000 0.938 526 K CB -0.074 32.079 32.500 -0.578 0.000 0.718 526 K HN 0.141 nan 8.250 nan 0.000 0.442 527 L N 0.536 121.444 121.223 -0.525 0.000 2.450 527 L HA -0.088 4.258 4.340 0.010 0.000 0.224 527 L C 0.981 177.745 176.870 -0.176 0.000 1.149 527 L CA 0.465 55.102 54.840 -0.338 0.000 0.816 527 L CB -0.797 41.021 42.059 -0.401 0.000 0.932 527 L HN 0.423 nan 8.230 nan 0.000 0.449 528 G N 0.000 108.703 108.800 -0.161 0.000 5.446 528 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 528 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 528 G CA 0.000 45.041 45.100 -0.098 0.000 0.502 528 G HN 0.000 nan 8.290 nan 0.000 0.925