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 3nvw_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 0.000 176.986 176.870 0.193 0.000 1.165 195 L CA 0.000 54.888 54.840 0.080 0.000 0.813 195 L CB 0.000 42.161 42.059 0.170 0.000 0.961 196 F N -1.251 118.707 119.950 0.013 0.000 2.662 196 F HA 0.628 5.161 4.527 0.009 0.000 0.312 196 F C -1.166 174.590 175.800 -0.073 0.000 1.113 196 F CA -0.905 57.099 58.000 0.006 0.000 0.951 196 F CB 1.080 40.129 39.000 0.082 0.000 1.344 196 F HN -0.217 nan 8.300 nan 0.000 0.462 197 N N 2.691 121.391 118.700 -0.001 0.000 2.696 197 N HA 0.245 4.991 4.740 0.010 0.000 0.246 197 N C -2.386 172.855 175.510 -0.449 0.000 1.057 197 N CA -1.435 51.487 53.050 -0.213 0.000 0.867 197 N CB 1.767 40.174 38.487 -0.133 0.000 1.141 197 N HN 0.430 nan 8.380 nan 0.000 0.517 198 P HA -0.105 nan 4.420 nan 0.000 0.222 198 P C 0.619 177.582 177.300 -0.563 0.000 1.147 198 P CA 1.138 63.678 63.100 -0.933 0.000 0.790 198 P CB 0.580 32.149 31.700 -0.218 0.000 0.780 199 E N 0.456 120.475 120.200 -0.301 0.000 2.331 199 E HA -0.189 4.167 4.350 0.010 0.000 0.199 199 E C 1.914 178.445 176.600 -0.115 0.000 1.008 199 E CA 1.062 57.373 56.400 -0.149 0.000 0.843 199 E CB -0.618 29.019 29.700 -0.105 0.000 0.761 199 E HN 0.589 nan 8.360 nan 0.000 0.507 200 E N 0.156 120.246 120.200 -0.184 0.000 2.472 200 E HA -0.030 4.326 4.350 0.010 0.000 0.196 200 E C -0.238 176.416 176.600 0.089 0.000 1.033 200 E CA -0.239 56.130 56.400 -0.052 0.000 0.886 200 E CB 0.064 29.739 29.700 -0.041 0.000 0.944 200 E HN 0.023 nan 8.360 nan 0.000 0.492 201 F N 1.795 121.779 119.950 0.057 0.000 2.563 201 F HA 0.164 4.696 4.527 0.009 0.000 0.363 201 F C 1.004 176.823 175.800 0.032 0.000 1.123 201 F CA -0.595 57.433 58.000 0.046 0.000 1.307 201 F CB 0.197 39.228 39.000 0.053 0.000 1.115 201 F HN -0.001 nan 8.300 nan 0.000 0.592 202 M N 5.656 125.391 119.600 0.225 0.000 2.246 202 M HA 0.166 4.652 4.480 0.010 0.000 0.350 202 M C -1.839 174.522 176.300 0.101 0.000 1.406 202 M CA -1.251 54.118 55.300 0.117 0.000 1.089 202 M CB 0.144 32.782 32.600 0.064 0.000 1.782 202 M HN 0.312 nan 8.290 nan 0.000 0.457 203 P HA 0.106 nan 4.420 nan 0.000 0.272 203 P C -1.263 176.062 177.300 0.041 0.000 1.223 203 P CA -0.562 62.578 63.100 0.068 0.000 0.784 203 P CB 0.528 32.261 31.700 0.055 0.000 0.923 204 L N 2.142 123.386 121.223 0.035 0.000 2.319 204 L HA 0.257 4.603 4.340 0.010 0.000 0.280 204 L C -0.050 176.831 176.870 0.019 0.000 1.099 204 L CA 0.365 55.217 54.840 0.019 0.000 0.828 204 L CB -0.030 42.038 42.059 0.015 0.000 1.150 204 L HN 0.255 nan 8.230 nan 0.000 0.442 205 D N 6.866 127.274 120.400 0.014 0.000 2.458 205 D HA 0.343 4.989 4.640 0.010 0.000 0.258 205 D C -1.857 174.450 176.300 0.011 0.000 1.134 205 D CA -1.938 52.070 54.000 0.014 0.000 0.915 205 D CB 1.363 42.171 40.800 0.014 0.000 1.028 205 D HN 0.360 nan 8.370 nan 0.000 0.508 206 P HA -0.088 nan 4.420 nan 0.000 0.231 206 P C 1.027 178.334 177.300 0.011 0.000 1.158 206 P CA 0.797 63.903 63.100 0.010 0.000 0.763 206 P CB -0.054 31.651 31.700 0.008 0.000 0.805 207 T N -4.923 109.637 114.554 0.011 0.000 3.100 207 T HA 0.062 4.418 4.350 0.010 0.000 0.253 207 T C 1.423 176.130 174.700 0.013 0.000 1.118 207 T CA 0.410 62.517 62.100 0.012 0.000 1.058 207 T CB -0.324 68.550 68.868 0.010 0.000 0.953 207 T HN -0.052 nan 8.240 nan 0.000 0.515 208 Q N 0.892 120.700 119.800 0.012 0.000 2.188 208 Q HA 0.300 4.646 4.340 0.010 0.000 0.212 208 Q C -0.066 175.941 176.000 0.012 0.000 0.846 208 Q CA 0.054 55.864 55.803 0.012 0.000 0.989 208 Q CB 0.394 29.138 28.738 0.010 0.000 1.114 208 Q HN 0.596 nan 8.270 nan 0.000 0.488 209 E N 1.542 121.751 120.200 0.015 0.000 2.390 209 E HA 0.201 4.557 4.350 0.010 0.000 0.261 209 E C -2.036 174.578 176.600 0.023 0.000 1.076 209 E CA -1.940 54.470 56.400 0.018 0.000 0.905 209 E CB -0.068 29.644 29.700 0.020 0.000 0.984 209 E HN 0.003 nan 8.360 nan 0.000 0.427 210 P HA -0.038 nan 4.420 nan 0.000 0.261 210 P C -0.068 177.256 177.300 0.041 0.000 1.173 210 P CA 0.332 63.445 63.100 0.022 0.000 0.760 210 P CB 0.027 31.737 31.700 0.016 0.000 0.783 211 I N -0.119 120.474 120.570 0.038 0.000 2.754 211 I HA 0.233 4.409 4.170 0.010 0.000 0.285 211 I C 0.279 176.451 176.117 0.092 0.000 1.166 211 I CA -0.641 60.698 61.300 0.066 0.000 1.417 211 I CB 0.122 38.149 38.000 0.046 0.000 1.382 211 I HN 0.102 nan 8.210 nan 0.000 0.588 212 F N 7.099 127.047 119.950 -0.003 0.000 2.578 212 F HA 0.339 4.872 4.527 0.010 0.000 0.381 212 F C -1.952 173.846 175.800 -0.004 0.000 1.069 212 F CA -2.072 55.926 58.000 -0.003 0.000 1.231 212 F CB -0.020 38.978 39.000 -0.004 0.000 1.086 212 F HN 0.370 nan 8.300 nan 0.000 0.564 213 P HA -0.003 nan 4.420 nan 0.000 0.257 213 P C -2.028 175.109 177.300 -0.272 0.000 1.189 213 P CA -0.733 62.138 63.100 -0.382 0.000 0.780 213 P CB 0.187 31.624 31.700 -0.438 0.000 0.772 214 P HA -0.194 nan 4.420 nan 0.000 0.218 214 P C 1.340 178.624 177.300 -0.027 0.000 1.148 214 P CA 1.304 64.398 63.100 -0.011 0.000 0.822 214 P CB 0.219 31.920 31.700 0.002 0.000 0.784 215 E N -0.434 119.729 120.200 -0.063 0.000 2.110 215 E HA -0.173 4.182 4.350 0.010 0.000 0.193 215 E C 1.948 178.516 176.600 -0.055 0.000 0.988 215 E CA 0.579 56.949 56.400 -0.050 0.000 0.804 215 E CB -0.453 29.213 29.700 -0.056 0.000 0.745 215 E HN -0.007 nan 8.360 nan 0.000 0.458 216 L N 0.726 121.876 121.223 -0.120 0.000 2.083 216 L HA -0.109 4.237 4.340 0.010 0.000 0.209 216 L C 2.150 179.040 176.870 0.032 0.000 1.083 216 L CA 1.211 55.986 54.840 -0.110 0.000 0.752 216 L CB -0.535 41.330 42.059 -0.323 0.000 0.899 216 L HN 0.247 nan 8.230 nan 0.000 0.433 217 L N -0.429 120.852 121.223 0.097 0.000 2.093 217 L HA -0.138 4.208 4.340 0.010 0.000 0.208 217 L C 2.647 179.569 176.870 0.087 0.000 1.085 217 L CA 1.575 56.536 54.840 0.202 0.000 0.755 217 L CB -0.563 41.640 42.059 0.240 0.000 0.904 217 L HN 0.235 nan 8.230 nan 0.000 0.435 218 R N -1.171 119.356 120.500 0.044 0.000 2.189 218 R HA -0.064 4.282 4.340 0.010 0.000 0.223 218 R C 1.953 178.261 176.300 0.013 0.000 1.092 218 R CA 0.950 57.063 56.100 0.022 0.000 0.989 218 R CB -0.262 30.044 30.300 0.010 0.000 0.876 218 R HN 0.358 nan 8.270 nan 0.000 0.457 219 L N 1.058 122.289 121.223 0.014 0.000 2.492 219 L HA -0.030 4.316 4.340 0.010 0.000 0.223 219 L C 2.256 179.121 176.870 -0.008 0.000 1.132 219 L CA 0.556 55.398 54.840 0.002 0.000 0.850 219 L CB -0.156 41.903 42.059 0.000 0.000 0.966 219 L HN 0.144 nan 8.230 nan 0.000 0.454 220 K N -0.402 120.003 120.400 0.007 0.000 2.280 220 K HA -0.169 4.157 4.320 0.010 0.000 0.202 220 K C 0.797 177.377 176.600 -0.034 0.000 1.047 220 K CA 1.434 57.713 56.287 -0.014 0.000 0.942 220 K CB -0.084 32.422 32.500 0.011 0.000 0.739 220 K HN 0.252 nan 8.250 nan 0.000 0.457 221 D N 1.453 121.840 120.400 -0.021 0.000 2.162 221 D HA -0.032 4.614 4.640 0.010 0.000 0.203 221 D C 0.472 176.754 176.300 -0.031 0.000 0.967 221 D CA 0.417 54.404 54.000 -0.023 0.000 0.840 221 D CB -0.107 40.685 40.800 -0.012 0.000 0.972 221 D HN -0.020 nan 8.370 nan 0.000 0.482 222 V N 4.877 124.773 119.914 -0.030 0.000 2.555 222 V HA -0.035 4.091 4.120 0.010 0.000 0.299 222 V C -1.784 174.279 176.094 -0.053 0.000 1.012 222 V CA -0.587 61.694 62.300 -0.032 0.000 1.180 222 V CB -0.106 31.702 31.823 -0.024 0.000 0.887 222 V HN 0.087 nan 8.190 nan 0.000 0.476 223 P HA 0.225 nan 4.420 nan 0.000 0.268 223 P C -2.541 174.725 177.300 -0.056 0.000 1.204 223 P CA -1.210 61.863 63.100 -0.045 0.000 0.768 223 P CB -0.111 31.577 31.700 -0.020 0.000 0.842 224 P HA 0.178 nan 4.420 nan 0.000 0.271 224 P C -0.318 177.015 177.300 0.054 0.000 1.216 224 P CA 0.112 63.151 63.100 -0.102 0.000 0.771 224 P CB 0.362 31.959 31.700 -0.170 0.000 0.864 225 K N 0.709 121.200 120.400 0.153 0.000 2.435 225 K HA 0.415 4.741 4.320 0.010 0.000 0.251 225 K C -0.647 176.103 176.600 0.250 0.000 0.954 225 K CA -1.217 55.166 56.287 0.161 0.000 0.820 225 K CB 1.571 34.128 32.500 0.095 0.000 1.292 225 K HN 0.296 nan 8.250 nan 0.000 0.436 226 Q N 2.396 122.283 119.800 0.145 0.000 2.286 226 Q HA 0.092 4.437 4.340 0.010 0.000 0.290 226 Q C -1.110 174.896 176.000 0.011 0.000 1.049 226 Q CA 0.048 55.896 55.803 0.076 0.000 0.923 226 Q CB 0.430 29.183 28.738 0.025 0.000 1.183 226 Q HN 0.545 nan 8.270 nan 0.000 0.383 227 L N 3.920 125.092 121.223 -0.086 0.000 2.333 227 L HA 0.647 4.993 4.340 0.010 0.000 0.269 227 L C -0.264 176.358 176.870 -0.415 0.000 1.010 227 L CA -0.911 53.765 54.840 -0.273 0.000 0.818 227 L CB 2.002 43.840 42.059 -0.368 0.000 1.306 227 L HN 0.637 nan 8.230 nan 0.000 0.430 228 R N 1.736 121.925 120.500 -0.519 0.000 2.513 228 R HA 0.613 4.959 4.340 0.010 0.000 0.301 228 R C -1.915 174.093 176.300 -0.487 0.000 0.968 228 R CA -0.377 55.504 56.100 -0.366 0.000 0.872 228 R CB 1.285 31.493 30.300 -0.152 0.000 1.177 228 R HN 0.434 nan 8.270 nan 0.000 0.444 229 F N 2.084 122.086 119.950 0.087 0.000 2.520 229 F HA 0.413 4.946 4.527 0.010 0.000 0.322 229 F C -0.052 175.777 175.800 0.049 0.000 1.103 229 F CA -0.850 57.165 58.000 0.025 0.000 0.926 229 F CB 2.387 41.340 39.000 -0.079 0.000 1.154 229 F HN 0.336 nan 8.300 nan 0.000 0.453 230 E N 1.384 121.709 120.200 0.209 0.000 2.191 230 E HA 0.551 4.907 4.350 0.010 0.000 0.263 230 E C -0.229 176.425 176.600 0.090 0.000 0.881 230 E CA -0.703 55.770 56.400 0.122 0.000 0.757 230 E CB 2.343 32.089 29.700 0.077 0.000 1.147 230 E HN 0.794 nan 8.360 nan 0.000 0.414 231 G N 1.219 110.065 108.800 0.077 0.000 3.075 231 G HA2 0.097 4.063 3.960 0.010 0.000 0.253 231 G HA3 0.097 4.063 3.960 0.010 0.000 0.253 231 G C 0.411 175.330 174.900 0.033 0.000 1.353 231 G CA -0.402 44.725 45.100 0.045 0.000 1.051 231 G HN 0.589 nan 8.290 nan 0.000 0.553 232 E N -0.940 119.271 120.200 0.019 0.000 2.153 232 E HA -0.065 4.291 4.350 0.010 0.000 0.194 232 E C 2.005 178.614 176.600 0.015 0.000 0.988 232 E CA 1.024 57.431 56.400 0.011 0.000 0.811 232 E CB 0.077 29.778 29.700 0.001 0.000 0.746 232 E HN 0.435 nan 8.360 nan 0.000 0.466 233 R N -1.329 119.184 120.500 0.022 0.000 2.568 233 R HA 0.229 4.575 4.340 0.010 0.000 0.254 233 R C -0.634 175.689 176.300 0.039 0.000 0.925 233 R CA -0.043 56.069 56.100 0.020 0.000 1.025 233 R CB 1.939 32.243 30.300 0.007 0.000 1.428 233 R HN -0.103 nan 8.270 nan 0.000 0.573 234 V N 1.363 121.315 119.914 0.063 0.000 2.656 234 V HA 0.366 4.492 4.120 0.010 0.000 0.307 234 V C -0.323 175.842 176.094 0.119 0.000 1.051 234 V CA -0.665 61.694 62.300 0.099 0.000 0.893 234 V CB 2.233 34.143 31.823 0.145 0.000 0.999 234 V HN -0.004 nan 8.190 nan 0.000 0.426 235 T N 4.600 119.218 114.554 0.107 0.000 2.771 235 T HA 0.375 4.731 4.350 0.010 0.000 0.281 235 T C -1.029 173.778 174.700 0.179 0.000 0.982 235 T CA -0.218 61.952 62.100 0.117 0.000 0.978 235 T CB 0.904 69.788 68.868 0.028 0.000 0.930 235 T HN 0.678 nan 8.240 nan 0.000 0.447 236 W N 6.068 127.388 121.300 0.033 0.000 2.532 236 W HA 0.511 5.177 4.660 0.010 0.000 0.321 236 W C -1.964 174.528 176.519 -0.046 0.000 1.037 236 W CA -1.432 55.935 57.345 0.038 0.000 1.220 236 W CB 0.678 30.231 29.460 0.155 0.000 1.361 236 W HN 0.354 nan 8.180 nan 0.000 0.468 237 I N 5.447 125.978 120.570 -0.064 0.000 2.362 237 I HA 0.087 4.262 4.170 0.010 0.000 0.289 237 I C -0.088 175.912 176.117 -0.195 0.000 0.994 237 I CA -0.827 60.414 61.300 -0.097 0.000 1.158 237 I CB 1.326 39.246 38.000 -0.134 0.000 1.315 237 I HN 0.413 nan 8.210 nan 0.000 0.451 238 Q N 5.035 124.776 119.800 -0.098 0.000 2.406 238 Q HA 0.555 4.900 4.340 0.010 0.000 0.242 238 Q C -0.319 175.537 176.000 -0.240 0.000 1.036 238 Q CA -0.270 55.390 55.803 -0.238 0.000 0.904 238 Q CB 1.049 29.562 28.738 -0.374 0.000 1.244 238 Q HN 0.743 nan 8.270 nan 0.000 0.478 239 A N 2.899 125.604 122.820 -0.192 0.000 2.362 239 A HA 0.363 4.689 4.320 0.010 0.000 0.276 239 A C 0.894 178.518 177.584 0.067 0.000 1.153 239 A CA 0.178 52.179 52.037 -0.059 0.000 0.813 239 A CB 0.418 19.381 19.000 -0.063 0.000 1.081 239 A HN 0.946 nan 8.150 nan 0.000 0.507 240 S N 1.430 117.228 115.700 0.164 0.000 2.470 240 S HA 0.107 4.583 4.470 0.010 0.000 0.222 240 S C 0.822 175.530 174.600 0.180 0.000 1.024 240 S CA 0.883 59.263 58.200 0.300 0.000 0.931 240 S CB -0.365 63.010 63.200 0.293 0.000 0.791 240 S HN 1.280 nan 8.310 nan 0.000 0.513 241 T N -1.319 113.297 114.554 0.104 0.000 2.906 241 T HA 0.631 4.987 4.350 0.010 0.000 0.295 241 T C 0.517 175.242 174.700 0.042 0.000 1.075 241 T CA -0.756 61.384 62.100 0.067 0.000 1.005 241 T CB 1.443 70.340 68.868 0.047 0.000 1.136 241 T HN -0.018 nan 8.240 nan 0.000 0.498 242 L N 1.452 122.693 121.223 0.030 0.000 2.042 242 L HA 0.060 4.406 4.340 0.010 0.000 0.210 242 L C 2.604 179.478 176.870 0.006 0.000 1.076 242 L CA 2.034 56.882 54.840 0.013 0.000 0.749 242 L CB -0.839 41.225 42.059 0.008 0.000 0.893 242 L HN 0.931 nan 8.230 nan 0.000 0.432 243 K N -0.491 119.914 120.400 0.009 0.000 2.032 243 K HA -0.243 4.083 4.320 0.010 0.000 0.209 243 K C 1.963 178.566 176.600 0.004 0.000 1.048 243 K CA 2.022 58.312 56.287 0.005 0.000 0.927 243 K CB -0.181 32.324 32.500 0.007 0.000 0.712 243 K HN 0.498 nan 8.250 nan 0.000 0.441 244 E N 0.508 120.715 120.200 0.011 0.000 2.058 244 E HA -0.226 4.130 4.350 0.010 0.000 0.194 244 E C 2.034 178.633 176.600 -0.002 0.000 0.997 244 E CA 1.301 57.706 56.400 0.009 0.000 0.801 244 E CB -0.170 29.541 29.700 0.018 0.000 0.746 244 E HN 0.214 nan 8.360 nan 0.000 0.450 245 L N 1.029 122.247 121.223 -0.008 0.000 2.042 245 L HA -0.205 4.140 4.340 0.010 0.000 0.210 245 L C 2.015 178.873 176.870 -0.020 0.000 1.076 245 L CA 1.676 56.502 54.840 -0.024 0.000 0.749 245 L CB -0.277 41.766 42.059 -0.028 0.000 0.893 245 L HN 0.131 nan 8.230 nan 0.000 0.432 246 L N -1.177 120.037 121.223 -0.014 0.000 2.156 246 L HA -0.125 4.221 4.340 0.010 0.000 0.208 246 L C 2.184 179.046 176.870 -0.013 0.000 1.095 246 L CA 0.879 55.710 54.840 -0.015 0.000 0.770 246 L CB -0.847 41.203 42.059 -0.014 0.000 0.914 246 L HN 0.248 nan 8.230 nan 0.000 0.439 247 D N 0.585 120.981 120.400 -0.008 0.000 2.084 247 D HA -0.140 4.506 4.640 0.010 0.000 0.194 247 D C 2.415 178.715 176.300 0.001 0.000 0.990 247 D CA 1.181 55.177 54.000 -0.007 0.000 0.826 247 D CB -0.214 40.586 40.800 -0.001 0.000 0.971 247 D HN 0.172 nan 8.370 nan 0.000 0.453 248 L N 0.171 121.405 121.223 0.019 0.000 2.042 248 L HA -0.196 4.149 4.340 0.010 0.000 0.210 248 L C 2.275 179.188 176.870 0.071 0.000 1.076 248 L CA 1.102 55.983 54.840 0.068 0.000 0.749 248 L CB -0.234 41.845 42.059 0.032 0.000 0.893 248 L HN -0.055 nan 8.230 nan 0.000 0.432 249 K N -0.014 120.395 120.400 0.016 0.000 2.217 249 K HA -0.029 4.297 4.320 0.010 0.000 0.202 249 K C 1.985 178.578 176.600 -0.011 0.000 1.051 249 K CA 1.160 57.449 56.287 0.004 0.000 0.952 249 K CB -0.183 32.305 32.500 -0.019 0.000 0.736 249 K HN 0.250 nan 8.250 nan 0.000 0.453 250 A N 0.268 123.073 122.820 -0.025 0.000 1.929 250 A HA -0.145 4.181 4.320 0.010 0.000 0.216 250 A C 1.949 179.479 177.584 -0.090 0.000 1.176 250 A CA 1.285 53.295 52.037 -0.046 0.000 0.628 250 A CB -0.348 18.628 19.000 -0.040 0.000 0.816 250 A HN 0.410 nan 8.150 nan 0.000 0.444 251 Q N -0.923 118.798 119.800 -0.131 0.000 2.137 251 Q HA -0.031 4.315 4.340 0.010 0.000 0.198 251 Q C -0.160 175.492 176.000 -0.579 0.000 0.960 251 Q CA 0.910 56.509 55.803 -0.341 0.000 0.847 251 Q CB 0.083 28.604 28.738 -0.361 0.000 0.915 251 Q HN 0.769 nan 8.270 nan 0.000 0.448 252 H N -1.080 117.976 119.070 -0.023 0.000 2.569 252 H HA 0.185 4.747 4.556 0.010 0.000 0.247 252 H C -2.144 173.167 175.328 -0.028 0.000 1.346 252 H CA -1.851 54.184 56.048 -0.021 0.000 1.502 252 H CB 1.294 31.043 29.762 -0.022 0.000 1.512 252 H HN 0.065 nan 8.280 nan 0.000 0.502 253 P HA -0.185 nan 4.420 nan 0.000 0.219 253 P C 1.689 178.998 177.300 0.016 0.000 1.146 253 P CA 1.138 64.245 63.100 0.012 0.000 0.808 253 P CB 0.455 32.153 31.700 -0.005 0.000 0.779 254 E N 0.136 120.361 120.200 0.041 0.000 2.481 254 E HA 0.018 4.374 4.350 0.010 0.000 0.195 254 E C 0.575 177.189 176.600 0.024 0.000 1.047 254 E CA 0.095 56.517 56.400 0.038 0.000 0.867 254 E CB -0.946 28.791 29.700 0.061 0.000 0.858 254 E HN 0.019 nan 8.360 nan 0.000 0.513 255 A N 1.970 124.801 122.820 0.019 0.000 2.546 255 A HA 0.085 4.411 4.320 0.010 0.000 0.243 255 A C 0.271 177.792 177.584 -0.105 0.000 1.063 255 A CA 0.010 52.025 52.037 -0.035 0.000 0.757 255 A CB 0.233 19.208 19.000 -0.042 0.000 0.991 255 A HN -0.007 nan 8.150 nan 0.000 0.503 256 K N 2.221 122.522 120.400 -0.165 0.000 2.227 256 K HA 0.339 4.665 4.320 0.010 0.000 0.280 256 K C -0.747 175.676 176.600 -0.295 0.000 1.041 256 K CA -0.473 55.634 56.287 -0.301 0.000 0.905 256 K CB 0.975 33.141 32.500 -0.558 0.000 1.068 256 K HN 0.576 nan 8.250 nan 0.000 0.470 257 L N 3.330 124.396 121.223 -0.261 0.000 2.416 257 L HA 0.165 4.511 4.340 0.010 0.000 0.272 257 L C -0.201 176.514 176.870 -0.259 0.000 1.161 257 L CA 0.158 54.851 54.840 -0.245 0.000 0.845 257 L CB 1.003 42.960 42.059 -0.170 0.000 1.119 257 L HN 0.211 nan 8.230 nan 0.000 0.464 258 V N 4.767 124.506 119.914 -0.292 0.000 2.623 258 V HA 0.414 4.540 4.120 0.010 0.000 0.304 258 V C 0.231 176.235 176.094 -0.151 0.000 1.054 258 V CA -0.452 61.720 62.300 -0.214 0.000 0.882 258 V CB 1.864 33.533 31.823 -0.256 0.000 1.002 258 V HN 0.600 nan 8.190 nan 0.000 0.424 259 V N 3.371 123.256 119.914 -0.049 0.000 3.405 259 V HA 0.259 4.384 4.120 0.010 0.000 0.211 259 V C 2.083 178.217 176.094 0.067 0.000 1.151 259 V CA 1.353 63.656 62.300 0.005 0.000 1.323 259 V CB -0.235 31.592 31.823 0.007 0.000 1.357 259 V HN 0.875 nan 8.190 nan 0.000 0.506 260 G N -0.604 108.235 108.800 0.065 0.000 2.623 260 G HA2 -0.138 3.828 3.960 0.010 0.000 0.214 260 G HA3 -0.138 3.828 3.960 0.010 0.000 0.214 260 G C 0.821 175.781 174.900 0.100 0.000 1.138 260 G CA 0.885 46.037 45.100 0.086 0.000 0.794 260 G HN 0.639 nan 8.290 nan 0.000 0.535 261 N N -0.550 118.207 118.700 0.094 0.000 2.778 261 N HA -0.245 4.501 4.740 0.010 0.000 0.249 261 N C 1.518 177.092 175.510 0.106 0.000 1.069 261 N CA 1.975 55.091 53.050 0.111 0.000 0.831 261 N CB -1.667 36.913 38.487 0.155 0.000 1.142 261 N HN 0.419 nan 8.380 nan 0.000 0.573 262 T N -4.054 110.557 114.554 0.095 0.000 3.035 262 T HA -0.016 4.340 4.350 0.010 0.000 0.268 262 T C 1.372 176.130 174.700 0.097 0.000 1.109 262 T CA 1.466 63.624 62.100 0.097 0.000 1.119 262 T CB 0.110 69.034 68.868 0.093 0.000 0.900 262 T HN 0.419 nan 8.240 nan 0.000 0.503 263 E N 0.687 120.941 120.200 0.090 0.000 2.228 263 E HA 0.190 4.546 4.350 0.010 0.000 0.197 263 E C 1.957 178.626 176.600 0.116 0.000 0.909 263 E CA 0.020 56.474 56.400 0.090 0.000 0.911 263 E CB -0.378 29.361 29.700 0.065 0.000 0.887 263 E HN 0.297 nan 8.360 nan 0.000 0.481 264 I N 1.532 122.164 120.570 0.103 0.000 2.264 264 I HA -0.111 4.065 4.170 0.010 0.000 0.248 264 I C 2.271 178.502 176.117 0.189 0.000 1.111 264 I CA 1.683 63.072 61.300 0.148 0.000 1.382 264 I CB -1.552 36.499 38.000 0.085 0.000 1.060 264 I HN 0.339 nan 8.210 nan 0.000 0.418 265 G N 1.079 109.974 108.800 0.159 0.000 2.432 265 G HA2 -0.186 3.780 3.960 0.010 0.000 0.219 265 G HA3 -0.186 3.780 3.960 0.010 0.000 0.219 265 G C 1.596 176.602 174.900 0.177 0.000 1.135 265 G CA 0.273 45.463 45.100 0.149 0.000 0.767 265 G HN 0.214 nan 8.290 nan 0.000 0.550 266 I N 0.948 121.654 120.570 0.227 0.000 2.333 266 I HA -0.026 4.149 4.170 0.010 0.000 0.246 266 I C 2.528 178.833 176.117 0.312 0.000 1.106 266 I CA 0.758 62.271 61.300 0.355 0.000 1.411 266 I CB -1.224 36.922 38.000 0.243 0.000 1.082 266 I HN 0.315 nan 8.210 nan 0.000 0.420 267 E N 0.457 120.793 120.200 0.227 0.000 2.077 267 E HA -0.197 4.159 4.350 0.010 0.000 0.193 267 E C 2.323 179.005 176.600 0.136 0.000 0.989 267 E CA 1.265 57.789 56.400 0.207 0.000 0.800 267 E CB -0.104 29.762 29.700 0.277 0.000 0.746 267 E HN 0.436 nan 8.360 nan 0.000 0.452 268 M N 0.414 120.088 119.600 0.124 0.000 2.132 268 M HA -0.134 4.352 4.480 0.010 0.000 0.263 268 M C 2.447 178.716 176.300 -0.052 0.000 1.065 268 M CA 1.301 56.614 55.300 0.021 0.000 1.122 268 M CB -0.140 32.498 32.600 0.062 0.000 1.365 268 M HN -0.071 nan 8.290 nan 0.000 0.411 269 K N 0.183 120.524 120.400 -0.097 0.000 2.076 269 K HA -0.051 4.275 4.320 0.010 0.000 0.204 269 K C 1.310 177.639 176.600 -0.451 0.000 1.051 269 K CA 1.323 57.390 56.287 -0.365 0.000 0.949 269 K CB 0.158 32.277 32.500 -0.635 0.000 0.726 269 K HN 0.190 nan 8.250 nan 0.000 0.443 270 F N 0.071 120.037 119.950 0.027 0.000 2.717 270 F HA 0.230 4.763 4.527 0.010 0.000 0.295 270 F C 1.321 177.135 175.800 0.024 0.000 1.117 270 F CA 0.060 58.075 58.000 0.025 0.000 1.361 270 F CB 0.670 39.688 39.000 0.031 0.000 1.112 270 F HN -0.177 nan 8.300 nan 0.000 0.594 271 K N -0.327 120.173 120.400 0.167 0.000 2.402 271 K HA 0.115 4.441 4.320 0.010 0.000 0.204 271 K C 0.174 176.794 176.600 0.033 0.000 1.056 271 K CA -0.075 56.277 56.287 0.108 0.000 1.069 271 K CB 0.252 32.826 32.500 0.125 0.000 0.888 271 K HN -0.109 nan 8.250 nan 0.000 0.546 272 N N 2.533 121.231 118.700 -0.004 0.000 2.696 272 N HA -0.175 4.571 4.740 0.010 0.000 0.249 272 N C -0.885 174.559 175.510 -0.110 0.000 1.090 272 N CA 0.650 53.667 53.050 -0.056 0.000 0.716 272 N CB -0.543 37.920 38.487 -0.041 0.000 1.020 272 N HN 0.213 nan 8.380 nan 0.000 0.548 273 Q N -0.031 119.680 119.800 -0.147 0.000 2.352 273 Q HA 0.324 4.670 4.340 0.010 0.000 0.260 273 Q C -0.018 175.654 176.000 -0.546 0.000 0.976 273 Q CA -0.080 55.506 55.803 -0.361 0.000 0.881 273 Q CB 1.292 29.803 28.738 -0.377 0.000 1.235 273 Q HN 0.422 nan 8.270 nan 0.000 0.419 274 L N 2.816 123.634 121.223 -0.676 0.000 2.381 274 L HA 0.476 4.822 4.340 0.010 0.000 0.274 274 L C -1.661 174.820 176.870 -0.649 0.000 0.988 274 L CA -0.255 54.269 54.840 -0.527 0.000 0.824 274 L CB 1.036 42.958 42.059 -0.229 0.000 1.263 274 L HN 0.444 nan 8.230 nan 0.000 0.410 275 F N 6.771 126.729 119.950 0.013 0.000 2.359 275 F HA 0.454 4.987 4.527 0.010 0.000 0.369 275 F C -1.373 174.430 175.800 0.005 0.000 1.084 275 F CA -1.421 56.581 58.000 0.003 0.000 1.096 275 F CB 0.973 39.969 39.000 -0.007 0.000 1.335 275 F HN 0.446 nan 8.300 nan 0.000 0.457 276 P HA -0.186 nan 4.420 nan 0.000 0.219 276 P C 0.227 177.563 177.300 0.060 0.000 1.146 276 P CA 1.342 64.483 63.100 0.069 0.000 0.808 276 P CB 0.563 32.287 31.700 0.041 0.000 0.779 277 M N -0.177 119.455 119.600 0.054 0.000 2.259 277 M HA 0.421 4.907 4.480 0.010 0.000 0.304 277 M C -1.408 174.872 176.300 -0.034 0.000 1.019 277 M CA -0.882 54.408 55.300 -0.016 0.000 0.922 277 M CB 1.758 34.292 32.600 -0.109 0.000 1.600 277 M HN -0.327 nan 8.290 nan 0.000 0.433 278 I N 5.475 125.993 120.570 -0.087 0.000 2.474 278 I HA 0.483 4.659 4.170 0.010 0.000 0.294 278 I C -0.960 174.901 176.117 -0.427 0.000 1.005 278 I CA -0.729 60.419 61.300 -0.254 0.000 1.113 278 I CB 2.223 40.055 38.000 -0.281 0.000 1.289 278 I HN 0.653 nan 8.210 nan 0.000 0.436 279 I N 5.450 125.747 120.570 -0.454 0.000 2.406 279 I HA 0.277 4.453 4.170 0.010 0.000 0.290 279 I C -0.552 175.220 176.117 -0.575 0.000 0.999 279 I CA -0.505 60.514 61.300 -0.467 0.000 1.124 279 I CB 1.794 39.636 38.000 -0.264 0.000 1.289 279 I HN 0.516 nan 8.210 nan 0.000 0.441 280 C N 9.194 128.076 119.300 -0.696 0.000 2.239 280 C HA 0.490 4.956 4.460 0.010 0.000 0.325 280 C C -1.413 173.403 174.990 -0.290 0.000 1.231 280 C CA -1.493 57.223 59.018 -0.503 0.000 1.652 280 C CB 0.307 27.787 27.740 -0.433 0.000 2.284 280 C HN 0.614 nan 8.230 nan 0.000 0.499 281 P HA 0.151 nan 4.420 nan 0.000 0.261 281 P C 0.971 178.262 177.300 -0.016 0.000 1.352 281 P CA 0.401 63.444 63.100 -0.093 0.000 0.891 281 P CB 0.121 31.777 31.700 -0.073 0.000 1.383 282 A N -0.466 122.339 122.820 -0.024 0.000 2.024 282 A HA -0.139 4.186 4.320 0.010 0.000 0.220 282 A C 1.647 179.381 177.584 0.250 0.000 1.164 282 A CA 1.040 53.129 52.037 0.088 0.000 0.643 282 A CB -1.509 17.551 19.000 0.100 0.000 0.806 282 A HN 0.185 nan 8.150 nan 0.000 0.451 283 W N -0.109 121.224 121.300 0.054 0.000 2.678 283 W HA 0.241 4.906 4.660 0.010 0.000 0.256 283 W C 0.423 176.959 176.519 0.028 0.000 1.280 283 W CA -0.740 56.634 57.345 0.048 0.000 1.345 283 W CB -0.722 28.773 29.460 0.058 0.000 1.118 283 W HN 0.109 nan 8.180 nan 0.000 0.629 284 I N 3.163 123.874 120.570 0.235 0.000 2.517 284 I HA -0.039 4.137 4.170 0.010 0.000 0.285 284 I C -1.025 175.146 176.117 0.091 0.000 1.106 284 I CA -1.335 60.046 61.300 0.136 0.000 1.402 284 I CB 0.777 38.826 38.000 0.082 0.000 1.399 284 I HN -0.349 nan 8.210 nan 0.000 0.535 285 P HA -0.189 nan 4.420 nan 0.000 0.216 285 P C 1.060 178.374 177.300 0.023 0.000 1.153 285 P CA 1.299 64.422 63.100 0.038 0.000 0.858 285 P CB 0.242 31.956 31.700 0.023 0.000 0.789 286 E N -0.832 119.378 120.200 0.018 0.000 2.204 286 E HA -0.100 4.256 4.350 0.010 0.000 0.195 286 E C 1.689 178.290 176.600 0.002 0.000 0.990 286 E CA 0.794 57.196 56.400 0.002 0.000 0.821 286 E CB -0.826 28.873 29.700 -0.002 0.000 0.750 286 E HN 0.246 nan 8.360 nan 0.000 0.477 287 L N 0.622 121.855 121.223 0.017 0.000 2.599 287 L HA 0.057 4.403 4.340 0.010 0.000 0.230 287 L C 1.098 177.986 176.870 0.030 0.000 1.141 287 L CA 0.368 55.219 54.840 0.018 0.000 0.877 287 L CB 0.082 42.154 42.059 0.022 0.000 1.009 287 L HN 0.138 nan 8.230 nan 0.000 0.447 288 N N -0.313 118.406 118.700 0.032 0.000 2.159 288 N HA 0.191 4.937 4.740 0.010 0.000 0.217 288 N C 0.374 175.898 175.510 0.024 0.000 1.223 288 N CA 0.018 53.092 53.050 0.041 0.000 0.896 288 N CB 1.119 39.637 38.487 0.052 0.000 1.064 288 N HN 0.077 nan 8.380 nan 0.000 0.518 289 A N 1.223 124.041 122.820 -0.003 0.000 2.401 289 A HA 0.419 4.745 4.320 0.010 0.000 0.259 289 A C 0.249 177.781 177.584 -0.088 0.000 1.103 289 A CA -0.029 51.986 52.037 -0.037 0.000 0.789 289 A CB 0.571 19.543 19.000 -0.046 0.000 1.035 289 A HN -0.036 nan 8.150 nan 0.000 0.491 290 V N 4.017 123.856 119.914 -0.125 0.000 2.311 290 V HA 0.295 4.421 4.120 0.010 0.000 0.275 290 V C -0.161 175.758 176.094 -0.293 0.000 1.022 290 V CA -0.258 61.863 62.300 -0.299 0.000 0.830 290 V CB 0.695 32.381 31.823 -0.229 0.000 1.012 290 V HN 0.959 nan 8.190 nan 0.000 0.452 291 E N 4.043 124.003 120.200 -0.399 0.000 2.199 291 E HA 0.465 4.821 4.350 0.010 0.000 0.265 291 E C -1.006 175.381 176.600 -0.355 0.000 0.882 291 E CA -0.760 55.489 56.400 -0.252 0.000 0.759 291 E CB 1.906 31.505 29.700 -0.168 0.000 1.148 291 E HN 0.657 nan 8.360 nan 0.000 0.412 292 H N 1.799 120.775 119.070 -0.157 0.000 2.552 292 H HA 0.389 4.951 4.556 0.010 0.000 0.311 292 H C 0.079 175.386 175.328 -0.035 0.000 1.071 292 H CA -0.385 55.604 56.048 -0.098 0.000 1.307 292 H CB 1.702 31.438 29.762 -0.043 0.000 1.416 292 H HN 0.673 nan 8.280 nan 0.000 0.464 293 G N 2.528 111.370 108.800 0.071 0.000 3.013 293 G HA2 0.225 4.191 3.960 0.010 0.000 0.278 293 G HA3 0.225 4.191 3.960 0.010 0.000 0.278 293 G C -1.580 173.419 174.900 0.165 0.000 1.353 293 G CA -1.257 43.886 45.100 0.071 0.000 1.043 293 G HN 0.281 nan 8.290 nan 0.000 0.523 294 P HA -0.021 nan 4.420 nan 0.000 0.218 294 P C 0.892 178.318 177.300 0.210 0.000 1.149 294 P CA 1.096 64.271 63.100 0.126 0.000 0.817 294 P CB 0.500 32.233 31.700 0.056 0.000 0.785 295 E N -0.674 119.624 120.200 0.163 0.000 2.415 295 E HA 0.270 4.626 4.350 0.010 0.000 0.197 295 E C 1.289 177.935 176.600 0.076 0.000 1.007 295 E CA 0.577 57.063 56.400 0.144 0.000 0.890 295 E CB 0.820 30.540 29.700 0.033 0.000 0.891 295 E HN 0.276 nan 8.360 nan 0.000 0.496 296 G N 0.471 109.206 108.800 -0.108 0.000 2.325 296 G HA2 0.324 4.290 3.960 0.010 0.000 0.295 296 G HA3 0.324 4.290 3.960 0.010 0.000 0.295 296 G C -1.571 173.072 174.900 -0.428 0.000 1.274 296 G CA -0.956 43.809 45.100 -0.559 0.000 0.857 296 G HN -0.015 nan 8.290 nan 0.000 0.499 297 I N 1.410 121.724 120.570 -0.425 0.000 2.339 297 I HA 0.496 4.672 4.170 0.010 0.000 0.290 297 I C 0.333 176.107 176.117 -0.572 0.000 0.994 297 I CA -0.632 60.310 61.300 -0.597 0.000 1.191 297 I CB 1.856 39.368 38.000 -0.813 0.000 1.343 297 I HN 0.372 nan 8.210 nan 0.000 0.458 298 S N 6.390 121.724 115.700 -0.609 0.000 2.480 298 S HA 0.635 5.111 4.470 0.010 0.000 0.286 298 S C -0.876 173.327 174.600 -0.661 0.000 1.180 298 S CA -0.338 57.589 58.200 -0.454 0.000 1.075 298 S CB 0.288 63.318 63.200 -0.283 0.000 0.996 298 S HN 0.323 nan 8.310 nan 0.000 0.487 299 F N 2.518 122.344 119.950 -0.207 0.000 2.482 299 F HA 0.514 5.047 4.527 0.010 0.000 0.331 299 F C 1.157 176.874 175.800 -0.138 0.000 1.115 299 F CA -0.732 57.165 58.000 -0.172 0.000 0.955 299 F CB 1.504 40.398 39.000 -0.177 0.000 1.136 299 F HN 0.722 nan 8.300 nan 0.000 0.452 300 G N 0.935 109.767 108.800 0.054 0.000 2.484 300 G HA2 0.305 4.271 3.960 0.010 0.000 0.235 300 G HA3 0.305 4.271 3.960 0.010 0.000 0.235 300 G C 0.836 175.756 174.900 0.033 0.000 1.282 300 G CA 0.032 45.146 45.100 0.022 0.000 0.857 300 G HN 0.957 nan 8.290 nan 0.000 0.571 301 A N 1.784 124.606 122.820 0.003 0.000 2.070 301 A HA 0.188 4.514 4.320 0.010 0.000 0.220 301 A C 2.517 180.104 177.584 0.005 0.000 1.159 301 A CA 2.125 54.159 52.037 -0.006 0.000 0.656 301 A CB -0.231 18.761 19.000 -0.014 0.000 0.800 301 A HN 1.295 nan 8.150 nan 0.000 0.453 302 A N -1.430 121.400 122.820 0.017 0.000 2.218 302 A HA 0.218 4.544 4.320 0.010 0.000 0.209 302 A C 0.947 178.550 177.584 0.031 0.000 1.168 302 A CA 0.106 52.158 52.037 0.025 0.000 0.804 302 A CB -0.909 18.113 19.000 0.037 0.000 0.834 302 A HN 0.460 nan 8.150 nan 0.000 0.482 303 C N 1.778 121.098 119.300 0.033 0.000 2.523 303 C HA 0.367 4.833 4.460 0.010 0.000 0.406 303 C C 1.439 176.419 174.990 -0.017 0.000 1.449 303 C CA -0.457 58.579 59.018 0.030 0.000 1.588 303 C CB -1.572 26.215 27.740 0.077 0.000 2.514 303 C HN 0.640 nan 8.230 nan 0.000 0.606 304 A N 4.437 127.250 122.820 -0.011 0.000 2.483 304 A HA 0.294 4.620 4.320 0.010 0.000 0.238 304 A C 1.179 178.705 177.584 -0.095 0.000 1.070 304 A CA -0.289 51.731 52.037 -0.030 0.000 0.770 304 A CB 0.135 19.132 19.000 -0.006 0.000 1.008 304 A HN 0.956 nan 8.150 nan 0.000 0.497 305 L N 1.995 123.150 121.223 -0.112 0.000 2.127 305 L HA -0.228 4.118 4.340 0.010 0.000 0.211 305 L C 2.855 179.607 176.870 -0.197 0.000 1.089 305 L CA 1.793 56.512 54.840 -0.202 0.000 0.757 305 L CB -0.535 41.375 42.059 -0.247 0.000 0.899 305 L HN 0.997 nan 8.230 nan 0.000 0.434 306 S N -1.455 114.171 115.700 -0.123 0.000 2.383 306 S HA -0.182 4.294 4.470 0.010 0.000 0.229 306 S C 2.079 176.621 174.600 -0.095 0.000 1.030 306 S CA 1.502 59.643 58.200 -0.099 0.000 1.002 306 S CB -0.399 62.770 63.200 -0.053 0.000 0.829 306 S HN 0.336 nan 8.310 nan 0.000 0.467 307 S N 1.323 116.973 115.700 -0.084 0.000 2.371 307 S HA 0.025 4.501 4.470 0.010 0.000 0.224 307 S C 2.008 176.555 174.600 -0.088 0.000 1.029 307 S CA 1.068 59.242 58.200 -0.045 0.000 0.978 307 S CB -0.573 62.629 63.200 0.003 0.000 0.833 307 S HN 0.434 nan 8.310 nan 0.000 0.466 308 V N 1.919 121.658 119.914 -0.291 0.000 2.287 308 V HA -0.241 3.884 4.120 0.010 0.000 0.248 308 V C 2.463 178.353 176.094 -0.341 0.000 1.053 308 V CA 2.206 64.126 62.300 -0.633 0.000 1.027 308 V CB -0.663 30.671 31.823 -0.814 0.000 0.646 308 V HN 0.535 nan 8.190 nan 0.000 0.447 309 E N 0.297 120.348 120.200 -0.249 0.000 2.051 309 E HA -0.288 4.068 4.350 0.010 0.000 0.192 309 E C 2.346 178.880 176.600 -0.109 0.000 0.991 309 E CA 1.743 58.035 56.400 -0.179 0.000 0.799 309 E CB -0.173 29.422 29.700 -0.175 0.000 0.748 309 E HN 0.564 nan 8.360 nan 0.000 0.449 310 K N -0.386 119.967 120.400 -0.079 0.000 2.026 310 K HA -0.140 4.186 4.320 0.010 0.000 0.208 310 K C 2.078 178.672 176.600 -0.010 0.000 1.048 310 K CA 1.906 58.170 56.287 -0.037 0.000 0.929 310 K CB -0.152 32.335 32.500 -0.022 0.000 0.713 310 K HN 0.113 nan 8.250 nan 0.000 0.439 311 T N 1.813 116.383 114.554 0.026 0.000 2.708 311 T HA -0.121 4.235 4.350 0.010 0.000 0.266 311 T C 1.692 176.395 174.700 0.004 0.000 1.037 311 T CA 1.008 63.154 62.100 0.076 0.000 1.146 311 T CB -0.096 68.915 68.868 0.239 0.000 0.865 311 T HN 0.059 nan 8.240 nan 0.000 0.435 312 L N 0.648 121.840 121.223 -0.051 0.000 2.093 312 L HA 0.118 4.464 4.340 0.010 0.000 0.208 312 L C 2.303 179.138 176.870 -0.059 0.000 1.085 312 L CA 1.246 55.994 54.840 -0.154 0.000 0.755 312 L CB -1.149 40.809 42.059 -0.169 0.000 0.904 312 L HN 0.271 nan 8.230 nan 0.000 0.435 313 L N -0.958 120.244 121.223 -0.036 0.000 2.042 313 L HA -0.245 4.101 4.340 0.010 0.000 0.210 313 L C 2.479 179.356 176.870 0.011 0.000 1.076 313 L CA 1.256 56.091 54.840 -0.009 0.000 0.749 313 L CB -0.406 41.639 42.059 -0.024 0.000 0.893 313 L HN 0.343 nan 8.230 nan 0.000 0.432 314 E N -0.146 120.058 120.200 0.007 0.000 2.077 314 E HA -0.235 4.121 4.350 0.010 0.000 0.193 314 E C 2.286 178.912 176.600 0.042 0.000 0.989 314 E CA 1.169 57.581 56.400 0.020 0.000 0.800 314 E CB -0.164 29.547 29.700 0.019 0.000 0.746 314 E HN 0.517 nan 8.360 nan 0.000 0.452 315 A N 0.897 123.746 122.820 0.048 0.000 1.902 315 A HA -0.142 4.184 4.320 0.010 0.000 0.217 315 A C 2.490 180.180 177.584 0.176 0.000 1.181 315 A CA 1.155 53.259 52.037 0.113 0.000 0.623 315 A CB -0.630 18.386 19.000 0.026 0.000 0.818 315 A HN 0.119 nan 8.150 nan 0.000 0.443 316 V N -0.203 119.806 119.914 0.159 0.000 2.407 316 V HA -0.228 3.898 4.120 0.010 0.000 0.248 316 V C 3.011 179.165 176.094 0.099 0.000 1.055 316 V CA 1.861 64.257 62.300 0.161 0.000 1.049 316 V CB -1.088 30.815 31.823 0.132 0.000 0.662 316 V HN 0.613 nan 8.190 nan 0.000 0.455 317 A N 0.816 123.677 122.820 0.068 0.000 1.969 317 A HA -0.208 4.118 4.320 0.010 0.000 0.218 317 A C 2.266 179.875 177.584 0.042 0.000 1.169 317 A CA 1.986 54.050 52.037 0.045 0.000 0.635 317 A CB -0.281 18.736 19.000 0.028 0.000 0.810 317 A HN 0.740 nan 8.150 nan 0.000 0.445 318 K N -1.277 119.153 120.400 0.050 0.000 2.276 318 K HA 0.316 4.642 4.320 0.010 0.000 0.198 318 K C 0.391 177.015 176.600 0.040 0.000 1.052 318 K CA -0.090 56.219 56.287 0.035 0.000 0.984 318 K CB -0.230 32.284 32.500 0.022 0.000 0.836 318 K HN 0.352 nan 8.250 nan 0.000 0.490 319 L N 2.547 123.813 121.223 0.073 0.000 2.421 319 L HA 0.386 4.732 4.340 0.010 0.000 0.263 319 L C -2.223 174.675 176.870 0.047 0.000 1.122 319 L CA -2.678 52.199 54.840 0.062 0.000 0.804 319 L CB 0.551 42.684 42.059 0.125 0.000 1.150 319 L HN -0.020 nan 8.230 nan 0.000 0.457 320 P HA 0.087 nan 4.420 nan 0.000 0.271 320 P C 0.483 177.799 177.300 0.026 0.000 1.218 320 P CA -0.230 62.877 63.100 0.012 0.000 0.780 320 P CB 0.571 32.264 31.700 -0.013 0.000 0.901 321 T N 0.477 115.052 114.554 0.035 0.000 2.685 321 T HA -0.233 4.123 4.350 0.010 0.000 0.268 321 T C 1.628 176.352 174.700 0.039 0.000 1.034 321 T CA 1.626 63.755 62.100 0.048 0.000 1.149 321 T CB -0.458 68.442 68.868 0.054 0.000 0.860 321 T HN 0.447 nan 8.240 nan 0.000 0.449 322 Q N 0.830 120.645 119.800 0.024 0.000 2.364 322 Q HA 0.007 4.353 4.340 0.010 0.000 0.209 322 Q C 1.834 177.801 176.000 -0.056 0.000 0.977 322 Q CA 1.355 57.157 55.803 -0.002 0.000 0.885 322 Q CB -0.105 28.625 28.738 -0.012 0.000 0.941 322 Q HN 0.446 nan 8.270 nan 0.000 0.464 323 K N -1.471 118.898 120.400 -0.052 0.000 2.352 323 K HA 0.079 4.405 4.320 0.010 0.000 0.194 323 K C 0.922 177.445 176.600 -0.128 0.000 1.038 323 K CA 1.111 57.351 56.287 -0.079 0.000 1.023 323 K CB 0.672 33.110 32.500 -0.104 0.000 0.840 323 K HN 0.248 nan 8.250 nan 0.000 0.519 324 T N -1.859 112.637 114.554 -0.097 0.000 3.215 324 T HA 0.201 4.557 4.350 0.010 0.000 0.271 324 T C 0.991 175.604 174.700 -0.145 0.000 1.012 324 T CA -0.365 61.647 62.100 -0.147 0.000 0.899 324 T CB 0.385 69.355 68.868 0.169 0.000 1.089 324 T HN -0.076 nan 8.240 nan 0.000 0.552 325 E N 1.354 121.466 120.200 -0.146 0.000 2.077 325 E HA -0.076 4.280 4.350 0.010 0.000 0.193 325 E C 2.150 178.667 176.600 -0.138 0.000 0.989 325 E CA 1.042 57.423 56.400 -0.031 0.000 0.800 325 E CB -0.201 29.537 29.700 0.063 0.000 0.746 325 E HN 0.456 nan 8.360 nan 0.000 0.452 326 V N 1.211 120.875 119.914 -0.417 0.000 2.379 326 V HA -0.211 3.915 4.120 0.010 0.000 0.245 326 V C 2.186 178.100 176.094 -0.301 0.000 1.044 326 V CA 1.366 63.239 62.300 -0.711 0.000 1.036 326 V CB -0.657 30.743 31.823 -0.705 0.000 0.664 326 V HN 0.073 nan 8.190 nan 0.000 0.453 327 F N 0.895 120.744 119.950 -0.168 0.000 2.091 327 F HA -0.188 4.345 4.527 0.009 0.000 0.299 327 F C 2.586 178.340 175.800 -0.077 0.000 1.103 327 F CA 1.688 59.634 58.000 -0.090 0.000 1.228 327 F CB -1.188 37.799 39.000 -0.021 0.000 0.984 327 F HN 0.050 nan 8.300 nan 0.000 0.477 328 R N 0.166 120.746 120.500 0.132 0.000 2.096 328 R HA -0.070 4.276 4.340 0.010 0.000 0.235 328 R C 2.582 178.904 176.300 0.036 0.000 1.127 328 R CA 1.302 57.448 56.100 0.077 0.000 0.968 328 R CB -1.060 29.285 30.300 0.075 0.000 0.861 328 R HN 0.353 nan 8.270 nan 0.000 0.440 329 G N -0.601 108.223 108.800 0.040 0.000 2.440 329 G HA2 -0.225 3.741 3.960 0.010 0.000 0.218 329 G HA3 -0.225 3.741 3.960 0.010 0.000 0.218 329 G C 1.371 176.259 174.900 -0.020 0.000 1.154 329 G CA 1.029 46.176 45.100 0.078 0.000 0.767 329 G HN 0.213 nan 8.290 nan 0.000 0.552 330 V N 0.996 120.873 119.914 -0.062 0.000 2.343 330 V HA -0.141 3.985 4.120 0.010 0.000 0.247 330 V C 2.920 178.953 176.094 -0.102 0.000 1.051 330 V CA 1.509 63.748 62.300 -0.101 0.000 1.036 330 V CB -0.499 31.296 31.823 -0.046 0.000 0.654 330 V HN 0.340 nan 8.190 nan 0.000 0.451 331 L N -0.458 120.728 121.223 -0.061 0.000 2.046 331 L HA -0.147 4.199 4.340 0.010 0.000 0.208 331 L C 2.768 179.600 176.870 -0.064 0.000 1.077 331 L CA 1.377 56.174 54.840 -0.072 0.000 0.747 331 L CB -0.662 41.376 42.059 -0.035 0.000 0.896 331 L HN 0.327 nan 8.230 nan 0.000 0.432 332 E N -0.048 120.126 120.200 -0.043 0.000 2.110 332 E HA -0.215 4.141 4.350 0.010 0.000 0.193 332 E C 2.234 178.828 176.600 -0.010 0.000 0.988 332 E CA 1.019 57.401 56.400 -0.030 0.000 0.804 332 E CB -0.120 29.541 29.700 -0.065 0.000 0.745 332 E HN 0.514 nan 8.360 nan 0.000 0.458 333 Q N -0.042 119.738 119.800 -0.034 0.000 2.230 333 Q HA 0.010 4.355 4.340 0.010 0.000 0.202 333 Q C 2.311 178.361 176.000 0.083 0.000 0.963 333 Q CA 0.489 56.304 55.803 0.020 0.000 0.866 333 Q CB -0.007 28.711 28.738 -0.033 0.000 0.931 333 Q HN 0.342 nan 8.270 nan 0.000 0.452 334 L N 0.778 121.956 121.223 -0.076 0.000 2.554 334 L HA 0.008 4.354 4.340 0.010 0.000 0.226 334 L C 0.537 177.376 176.870 -0.052 0.000 1.137 334 L CA 0.092 54.815 54.840 -0.195 0.000 0.863 334 L CB 0.080 41.938 42.059 -0.336 0.000 0.985 334 L HN -0.040 nan 8.230 nan 0.000 0.451 335 R N -0.072 120.413 120.500 -0.024 0.000 2.389 335 R HA 0.007 4.353 4.340 0.010 0.000 0.295 335 R C -0.658 175.690 176.300 0.081 0.000 1.075 335 R CA -0.487 55.542 56.100 -0.118 0.000 1.005 335 R CB -0.188 30.043 30.300 -0.114 0.000 0.987 335 R HN 0.201 nan 8.270 nan 0.000 0.452 336 W N 1.551 122.918 121.300 0.111 0.000 5.563 336 W HA -0.275 4.392 4.660 0.010 0.000 0.396 336 W C 0.440 177.043 176.519 0.141 0.000 1.519 336 W CA 0.104 57.513 57.345 0.106 0.000 0.953 336 W CB -1.940 27.568 29.460 0.079 0.000 2.691 336 W HN 0.742 nan 8.180 nan 0.000 1.444 337 F N 0.226 120.254 119.950 0.130 0.000 2.479 337 F HA 0.671 5.203 4.527 0.009 0.000 0.280 337 F C 1.422 177.264 175.800 0.071 0.000 0.982 337 F CA 1.109 59.156 58.000 0.078 0.000 1.276 337 F CB 0.205 39.214 39.000 0.015 0.000 1.137 337 F HN -0.071 nan 8.300 nan 0.000 0.660 338 A N -0.264 122.771 122.820 0.358 0.000 2.540 338 A HA 0.539 4.865 4.320 0.010 0.000 0.291 338 A C -0.500 177.185 177.584 0.168 0.000 1.083 338 A CA -0.368 51.790 52.037 0.201 0.000 0.650 338 A CB -0.266 18.856 19.000 0.203 0.000 1.292 338 A HN 0.505 nan 8.150 nan 0.000 0.435 339 G N -0.132 108.738 108.800 0.116 0.000 2.664 339 G HA2 0.395 4.361 3.960 0.010 0.000 0.242 339 G HA3 0.395 4.361 3.960 0.010 0.000 0.242 339 G C 0.429 175.368 174.900 0.066 0.000 1.225 339 G CA -0.217 44.931 45.100 0.081 0.000 0.849 339 G HN 0.640 nan 8.290 nan 0.000 0.581 340 K N 0.360 120.782 120.400 0.036 0.000 2.152 340 K HA -0.136 4.190 4.320 0.010 0.000 0.206 340 K C 2.625 179.244 176.600 0.032 0.000 1.048 340 K CA 1.358 57.657 56.287 0.020 0.000 0.933 340 K CB -0.295 32.209 32.500 0.006 0.000 0.721 340 K HN 0.587 nan 8.250 nan 0.000 0.447 341 Q N 0.202 120.027 119.800 0.041 0.000 2.084 341 Q HA -0.081 4.265 4.340 0.010 0.000 0.202 341 Q C 2.208 178.242 176.000 0.057 0.000 0.978 341 Q CA 1.144 56.974 55.803 0.046 0.000 0.844 341 Q CB -0.334 28.432 28.738 0.046 0.000 0.898 341 Q HN 0.026 nan 8.270 nan 0.000 0.426 342 V N 0.709 120.667 119.914 0.073 0.000 2.346 342 V HA -0.183 3.943 4.120 0.010 0.000 0.244 342 V C 1.884 178.036 176.094 0.095 0.000 1.037 342 V CA 1.580 63.937 62.300 0.094 0.000 1.029 342 V CB -0.352 31.543 31.823 0.121 0.000 0.663 342 V HN 0.292 nan 8.190 nan 0.000 0.454 343 K N 0.088 120.539 120.400 0.085 0.000 2.283 343 K HA -0.079 4.247 4.320 0.010 0.000 0.202 343 K C 2.263 178.868 176.600 0.008 0.000 1.048 343 K CA 1.327 57.635 56.287 0.036 0.000 0.948 343 K CB -0.188 32.305 32.500 -0.011 0.000 0.742 343 K HN 0.346 nan 8.250 nan 0.000 0.458 344 S N 0.578 116.292 115.700 0.022 0.000 2.453 344 S HA -0.071 4.405 4.470 0.010 0.000 0.231 344 S C 1.877 176.497 174.600 0.033 0.000 1.005 344 S CA 1.217 59.429 58.200 0.019 0.000 0.949 344 S CB 0.144 63.358 63.200 0.024 0.000 0.774 344 S HN 0.312 nan 8.310 nan 0.000 0.510 345 V N -2.418 117.524 119.914 0.047 0.000 3.539 345 V HA 0.580 4.706 4.120 0.010 0.000 0.262 345 V C 0.672 176.802 176.094 0.060 0.000 1.381 345 V CA -0.002 62.333 62.300 0.058 0.000 1.060 345 V CB -0.586 31.279 31.823 0.070 0.000 0.842 345 V HN 0.251 nan 8.190 nan 0.000 0.445 346 A N 2.793 125.651 122.820 0.064 0.000 2.484 346 A HA 0.550 4.876 4.320 0.010 0.000 0.268 346 A C 0.785 178.394 177.584 0.042 0.000 1.114 346 A CA 0.780 52.861 52.037 0.073 0.000 0.780 346 A CB -0.496 18.575 19.000 0.119 0.000 1.061 346 A HN 1.039 nan 8.150 nan 0.000 0.505 347 S N 2.719 118.443 115.700 0.041 0.000 2.601 347 S HA 0.318 4.794 4.470 0.010 0.000 0.271 347 S C 0.990 175.599 174.600 0.015 0.000 1.305 347 S CA -0.340 57.871 58.200 0.019 0.000 1.022 347 S CB 0.857 64.070 63.200 0.022 0.000 0.940 347 S HN 0.972 nan 8.310 nan 0.000 0.525 348 L N 3.211 124.422 121.223 -0.021 0.000 1.994 348 L HA 0.146 4.491 4.340 0.010 0.000 0.208 348 L C 2.408 179.296 176.870 0.030 0.000 1.071 348 L CA 2.574 57.403 54.840 -0.018 0.000 0.745 348 L CB -1.553 40.443 42.059 -0.106 0.000 0.892 348 L HN 0.979 nan 8.230 nan 0.000 0.431 349 G N -1.116 107.689 108.800 0.008 0.000 2.440 349 G HA2 -0.250 3.716 3.960 0.010 0.000 0.218 349 G HA3 -0.250 3.716 3.960 0.010 0.000 0.218 349 G C 1.525 176.459 174.900 0.057 0.000 1.154 349 G CA 0.681 45.795 45.100 0.023 0.000 0.767 349 G HN 0.634 nan 8.290 nan 0.000 0.552 350 G N 0.773 109.602 108.800 0.049 0.000 2.440 350 G HA2 -0.317 3.649 3.960 0.010 0.000 0.218 350 G HA3 -0.317 3.649 3.960 0.010 0.000 0.218 350 G C 1.635 176.589 174.900 0.091 0.000 1.154 350 G CA 1.248 46.381 45.100 0.055 0.000 0.767 350 G HN 0.574 nan 8.290 nan 0.000 0.552 351 N N 0.110 118.882 118.700 0.119 0.000 2.084 351 N HA -0.059 4.687 4.740 0.010 0.000 0.190 351 N C 2.228 177.852 175.510 0.189 0.000 1.030 351 N CA 1.199 54.344 53.050 0.158 0.000 0.849 351 N CB -0.201 38.405 38.487 0.198 0.000 1.012 351 N HN 0.405 nan 8.380 nan 0.000 0.423 352 I N 0.406 121.111 120.570 0.226 0.000 2.127 352 I HA -0.253 3.923 4.170 0.010 0.000 0.241 352 I C 1.636 177.963 176.117 0.349 0.000 1.075 352 I CA 0.824 62.316 61.300 0.320 0.000 1.334 352 I CB -0.265 37.889 38.000 0.257 0.000 1.040 352 I HN 0.261 nan 8.210 nan 0.000 0.405 353 I N 0.281 120.990 120.570 0.232 0.000 2.546 353 I HA -0.160 4.016 4.170 0.010 0.000 0.255 353 I C 2.564 178.754 176.117 0.121 0.000 1.163 353 I CA 1.304 62.716 61.300 0.186 0.000 1.457 353 I CB -1.710 36.348 38.000 0.097 0.000 1.092 353 I HN 0.239 nan 8.210 nan 0.000 0.434 354 T N 1.566 116.177 114.554 0.095 0.000 2.699 354 T HA -0.166 4.190 4.350 0.010 0.000 0.268 354 T C 1.347 176.068 174.700 0.035 0.000 1.036 354 T CA 1.715 63.844 62.100 0.048 0.000 1.147 354 T CB -0.362 68.536 68.868 0.050 0.000 0.862 354 T HN 0.567 nan 8.240 nan 0.000 0.446 355 A N 1.228 124.103 122.820 0.092 0.000 2.791 355 A HA -0.140 4.186 4.320 0.010 0.000 0.292 355 A C 0.888 178.419 177.584 -0.088 0.000 1.487 355 A CA 0.720 52.781 52.037 0.041 0.000 0.760 355 A CB -2.225 16.884 19.000 0.182 0.000 1.031 355 A HN 0.579 nan 8.150 nan 0.000 0.503 356 S N -0.312 115.352 115.700 -0.060 0.000 2.549 356 S HA 0.429 4.905 4.470 0.010 0.000 0.283 356 S C -0.413 174.154 174.600 -0.054 0.000 1.320 356 S CA -0.557 57.615 58.200 -0.046 0.000 1.058 356 S CB 0.580 63.775 63.200 -0.009 0.000 0.882 356 S HN 0.309 nan 8.310 nan 0.000 0.498 357 P HA -0.097 nan 4.420 nan 0.000 0.218 357 P C 0.799 178.101 177.300 0.003 0.000 1.146 357 P CA 1.215 64.329 63.100 0.024 0.000 0.813 357 P CB -0.179 31.587 31.700 0.110 0.000 0.778 358 I N -5.701 114.876 120.570 0.011 0.000 3.914 358 I HA 0.280 4.455 4.170 0.010 0.000 0.333 358 I C 0.443 176.557 176.117 -0.005 0.000 1.449 358 I CA -0.507 60.800 61.300 0.012 0.000 1.135 358 I CB -0.120 37.893 38.000 0.022 0.000 1.073 358 I HN -0.255 nan 8.210 nan 0.000 0.401 359 S N 1.858 117.546 115.700 -0.020 0.000 2.575 359 S HA -0.060 4.416 4.470 0.010 0.000 0.295 359 S C 0.959 175.561 174.600 0.003 0.000 1.267 359 S CA 0.186 58.386 58.200 -0.001 0.000 1.074 359 S CB 0.204 63.399 63.200 -0.009 0.000 0.829 359 S HN 0.431 nan 8.310 nan 0.000 0.497 360 D N 4.079 124.508 120.400 0.049 0.000 2.347 360 D HA 0.036 4.682 4.640 0.010 0.000 0.213 360 D C 1.534 177.806 176.300 -0.046 0.000 0.985 360 D CA 0.691 54.718 54.000 0.044 0.000 0.879 360 D CB 0.199 41.084 40.800 0.142 0.000 0.919 360 D HN 0.541 nan 8.370 nan 0.000 0.526 361 L N 0.365 121.538 121.223 -0.083 0.000 2.221 361 L HA 0.021 4.367 4.340 0.010 0.000 0.202 361 L C 2.029 178.590 176.870 -0.514 0.000 1.074 361 L CA 0.244 54.840 54.840 -0.407 0.000 0.795 361 L CB -0.322 41.555 42.059 -0.305 0.000 0.960 361 L HN -0.163 nan 8.230 nan 0.000 0.458 362 N N 0.655 119.287 118.700 -0.114 0.000 2.094 362 N HA -0.153 4.593 4.740 0.010 0.000 0.191 362 N C -0.848 174.691 175.510 0.048 0.000 1.023 362 N CA 1.554 54.654 53.050 0.083 0.000 0.857 362 N CB -1.443 37.076 38.487 0.053 0.000 1.013 362 N HN 0.243 nan 8.380 nan 0.000 0.426 363 P HA -0.048 nan 4.420 nan 0.000 0.217 363 P C 1.726 179.025 177.300 -0.000 0.000 1.150 363 P CA 0.637 63.729 63.100 -0.014 0.000 0.832 363 P CB 0.112 31.775 31.700 -0.061 0.000 0.787 364 V N -1.313 118.549 119.914 -0.086 0.000 2.379 364 V HA -0.196 3.930 4.120 0.010 0.000 0.245 364 V C 2.150 178.294 176.094 0.084 0.000 1.044 364 V CA 1.658 63.976 62.300 0.030 0.000 1.036 364 V CB -1.302 30.410 31.823 -0.185 0.000 0.664 364 V HN 0.051 nan 8.190 nan 0.000 0.453 365 F N -0.994 119.002 119.950 0.077 0.000 2.186 365 F HA -0.208 4.326 4.527 0.011 0.000 0.299 365 F C 2.461 178.295 175.800 0.056 0.000 1.090 365 F CA 1.618 59.636 58.000 0.031 0.000 1.307 365 F CB -0.251 38.758 39.000 0.016 0.000 1.019 365 F HN 0.113 nan 8.300 nan 0.000 0.489 366 M N 0.475 120.244 119.600 0.282 0.000 2.099 366 M HA -0.127 4.359 4.480 0.010 0.000 0.262 366 M C 2.434 178.847 176.300 0.188 0.000 1.067 366 M CA 1.826 57.265 55.300 0.231 0.000 1.124 366 M CB -0.217 32.548 32.600 0.275 0.000 1.353 366 M HN 0.122 nan 8.290 nan 0.000 0.410 367 A N -0.130 122.805 122.820 0.191 0.000 1.972 367 A HA -0.144 4.182 4.320 0.010 0.000 0.219 367 A C 2.069 179.817 177.584 0.272 0.000 1.169 367 A CA 2.021 54.170 52.037 0.188 0.000 0.635 367 A CB -0.844 18.217 19.000 0.101 0.000 0.810 367 A HN 0.716 nan 8.150 nan 0.000 0.446 368 S N -1.981 113.884 115.700 0.275 0.000 2.575 368 S HA 0.387 4.863 4.470 0.010 0.000 0.215 368 S C 1.293 175.932 174.600 0.066 0.000 0.966 368 S CA 0.873 59.158 58.200 0.142 0.000 0.911 368 S CB -0.376 62.784 63.200 -0.066 0.000 0.780 368 S HN 1.865 nan 8.310 nan 0.000 0.514 369 G N 1.715 110.563 108.800 0.081 0.000 2.305 369 G HA2 -0.257 3.709 3.960 0.010 0.000 0.287 369 G HA3 -0.257 3.709 3.960 0.010 0.000 0.287 369 G C 0.090 174.978 174.900 -0.019 0.000 1.036 369 G CA 0.346 45.463 45.100 0.029 0.000 0.887 369 G HN 0.563 nan 8.290 nan 0.000 0.505 370 T N 0.672 115.222 114.554 -0.008 0.000 2.905 370 T HA 0.216 4.572 4.350 0.010 0.000 0.299 370 T C 0.944 175.547 174.700 -0.162 0.000 1.024 370 T CA 0.575 62.623 62.100 -0.086 0.000 1.151 370 T CB 0.531 69.340 68.868 -0.098 0.000 0.987 370 T HN 0.431 nan 8.240 nan 0.000 0.535 371 K N 3.450 123.751 120.400 -0.165 0.000 2.258 371 K HA 0.375 4.701 4.320 0.010 0.000 0.284 371 K C -0.401 176.074 176.600 -0.207 0.000 1.051 371 K CA -0.355 55.834 56.287 -0.165 0.000 0.923 371 K CB 0.733 33.161 32.500 -0.120 0.000 1.046 371 K HN 0.460 nan 8.250 nan 0.000 0.474 372 L N 2.980 124.068 121.223 -0.225 0.000 2.298 372 L HA 0.282 4.628 4.340 0.010 0.000 0.284 372 L C -0.138 176.650 176.870 -0.136 0.000 1.013 372 L CA -0.746 53.960 54.840 -0.224 0.000 0.824 372 L CB 1.587 43.440 42.059 -0.344 0.000 1.221 372 L HN 0.546 nan 8.230 nan 0.000 0.418 373 T N 4.785 119.275 114.554 -0.106 0.000 2.743 373 T HA 0.594 4.949 4.350 0.010 0.000 0.293 373 T C -0.038 174.633 174.700 -0.047 0.000 0.945 373 T CA 0.004 62.062 62.100 -0.069 0.000 1.030 373 T CB 0.581 69.410 68.868 -0.066 0.000 0.912 373 T HN 0.276 nan 8.240 nan 0.000 0.483 374 I N 3.902 124.455 120.570 -0.029 0.000 2.498 374 I HA 0.587 4.763 4.170 0.010 0.000 0.290 374 I C -0.224 175.885 176.117 -0.013 0.000 1.032 374 I CA -1.157 60.137 61.300 -0.010 0.000 1.073 374 I CB 1.968 39.979 38.000 0.018 0.000 1.251 374 I HN 0.383 nan 8.210 nan 0.000 0.426 375 V N 2.325 122.230 119.914 -0.014 0.000 3.040 375 V HA 0.973 5.099 4.120 0.010 0.000 0.312 375 V C -0.354 175.729 176.094 -0.017 0.000 1.115 375 V CA -0.409 61.881 62.300 -0.017 0.000 0.998 375 V CB 1.776 33.588 31.823 -0.018 0.000 1.042 375 V HN 0.846 nan 8.190 nan 0.000 0.433 376 S N 1.937 117.627 115.700 -0.018 0.000 2.705 376 S HA 0.619 5.095 4.470 0.010 0.000 0.280 376 S C -0.432 174.157 174.600 -0.018 0.000 1.174 376 S CA -0.936 57.252 58.200 -0.019 0.000 0.823 376 S CB 1.646 64.834 63.200 -0.021 0.000 1.162 376 S HN 1.279 nan 8.310 nan 0.000 0.487 377 R N 0.277 120.766 120.500 -0.019 0.000 2.483 377 R HA 0.399 4.745 4.340 0.010 0.000 0.329 377 R C 1.307 177.596 176.300 -0.017 0.000 0.961 377 R CA 1.542 57.632 56.100 -0.017 0.000 1.041 377 R CB -0.976 29.313 30.300 -0.019 0.000 0.930 377 R HN 1.722 nan 8.270 nan 0.000 0.413 378 G N 2.707 111.498 108.800 -0.015 0.000 2.143 378 G HA2 -0.291 3.675 3.960 0.010 0.000 0.249 378 G HA3 -0.291 3.675 3.960 0.010 0.000 0.249 378 G C -0.082 174.810 174.900 -0.014 0.000 0.981 378 G CA 0.441 45.533 45.100 -0.014 0.000 0.665 378 G HN 0.890 nan 8.290 nan 0.000 0.528 379 T N -3.137 111.408 114.554 -0.015 0.000 2.909 379 T HA 0.770 5.126 4.350 0.010 0.000 0.299 379 T C -0.775 173.916 174.700 -0.016 0.000 1.073 379 T CA -0.328 61.763 62.100 -0.015 0.000 0.999 379 T CB 2.860 71.719 68.868 -0.015 0.000 1.098 379 T HN 0.948 nan 8.240 nan 0.000 0.477 380 R N 1.501 121.992 120.500 -0.016 0.000 2.523 380 R HA 0.531 4.877 4.340 0.010 0.000 0.278 380 R C -1.312 174.977 176.300 -0.018 0.000 1.150 380 R CA -0.674 55.415 56.100 -0.018 0.000 0.987 380 R CB 1.220 31.508 30.300 -0.019 0.000 1.232 380 R HN 1.031 nan 8.270 nan 0.000 0.424 381 R N 1.544 122.032 120.500 -0.019 0.000 2.668 381 R HA 0.533 4.879 4.340 0.010 0.000 0.272 381 R C -1.626 174.658 176.300 -0.028 0.000 1.019 381 R CA -0.899 55.189 56.100 -0.020 0.000 0.894 381 R CB 2.338 32.630 30.300 -0.014 0.000 1.228 381 R HN 0.367 nan 8.270 nan 0.000 0.460 382 T N 2.091 116.624 114.554 -0.034 0.000 2.812 382 T HA 0.472 4.828 4.350 0.010 0.000 0.282 382 T C -0.509 174.160 174.700 -0.052 0.000 0.990 382 T CA -0.660 61.409 62.100 -0.051 0.000 0.960 382 T CB 1.503 70.338 68.868 -0.055 0.000 0.948 382 T HN 0.538 nan 8.240 nan 0.000 0.438 383 V N 1.540 121.410 119.914 -0.073 0.000 2.709 383 V HA 0.783 4.909 4.120 0.010 0.000 0.308 383 V C -3.133 172.889 176.094 -0.120 0.000 1.062 383 V CA -3.278 58.977 62.300 -0.075 0.000 0.901 383 V CB 1.750 33.546 31.823 -0.046 0.000 1.003 383 V HN 0.497 nan 8.190 nan 0.000 0.425 384 P HA 0.275 nan 4.420 nan 0.000 0.276 384 P C -0.199 177.020 177.300 -0.135 0.000 1.230 384 P CA -0.346 62.693 63.100 -0.102 0.000 0.776 384 P CB 0.563 32.233 31.700 -0.050 0.000 0.888 385 M N 3.874 123.361 119.600 -0.188 0.000 2.269 385 M HA 0.076 4.562 4.480 0.010 0.000 0.350 385 M C -0.247 176.033 176.300 -0.033 0.000 1.429 385 M CA 0.943 56.109 55.300 -0.223 0.000 1.063 385 M CB -0.059 32.412 32.600 -0.215 0.000 1.841 385 M HN 0.435 nan 8.290 nan 0.000 0.455 386 D N 2.479 122.881 120.400 0.003 0.000 2.867 386 D HA 0.167 4.813 4.640 0.010 0.000 0.308 386 D C 0.866 177.249 176.300 0.138 0.000 1.202 386 D CA -0.296 53.761 54.000 0.094 0.000 1.035 386 D CB 0.003 40.841 40.800 0.063 0.000 1.427 386 D HN 0.694 nan 8.370 nan 0.000 0.570 387 H N -1.214 117.951 119.070 0.160 0.000 2.422 387 H HA -0.125 4.437 4.556 0.010 0.000 0.298 387 H C 1.321 176.758 175.328 0.181 0.000 1.098 387 H CA 2.182 58.346 56.048 0.193 0.000 1.315 387 H CB -1.155 28.694 29.762 0.145 0.000 1.382 387 H HN 0.521 nan 8.280 nan 0.000 0.523 388 T N -2.373 111.935 114.554 -0.411 0.000 3.035 388 T HA -0.118 4.238 4.350 0.010 0.000 0.268 388 T C 1.774 176.416 174.700 -0.097 0.000 1.109 388 T CA 0.375 62.331 62.100 -0.239 0.000 1.119 388 T CB -0.892 67.796 68.868 -0.300 0.000 0.900 388 T HN 0.260 nan 8.240 nan 0.000 0.503 389 F N 1.535 121.327 119.950 -0.263 0.000 2.365 389 F HA 0.323 4.856 4.527 0.010 0.000 0.300 389 F C -0.061 175.389 175.800 -0.583 0.000 1.090 389 F CA -0.429 57.290 58.000 -0.467 0.000 1.408 389 F CB -0.006 38.600 39.000 -0.657 0.000 1.060 389 F HN 0.148 nan 8.300 nan 0.000 0.534 390 F N 1.810 121.784 119.950 0.039 0.000 2.363 390 F HA 0.336 4.869 4.527 0.010 0.000 0.366 390 F C -1.635 174.168 175.800 0.004 0.000 1.083 390 F CA -2.066 55.929 58.000 -0.009 0.000 1.176 390 F CB 0.463 39.522 39.000 0.098 0.000 1.432 390 F HN -0.201 nan 8.300 nan 0.000 0.482 391 P HA -0.020 nan 4.420 nan 0.000 0.222 391 P C 0.112 177.470 177.300 0.097 0.000 1.153 391 P CA 0.873 64.010 63.100 0.062 0.000 0.798 391 P CB 0.616 32.312 31.700 -0.006 0.000 0.796 392 S N -2.872 112.896 115.700 0.113 0.000 2.703 392 S HA 0.257 4.733 4.470 0.010 0.000 0.273 392 S C -1.187 173.514 174.600 0.167 0.000 1.178 392 S CA -0.955 57.325 58.200 0.134 0.000 0.838 392 S CB 0.144 63.408 63.200 0.107 0.000 1.178 392 S HN -0.067 nan 8.310 nan 0.000 0.494 393 Y N 2.968 123.300 120.300 0.052 0.000 2.804 393 Y HA 0.223 4.779 4.550 0.010 0.000 0.338 393 Y C 1.321 177.253 175.900 0.053 0.000 1.252 393 Y CA 0.897 59.024 58.100 0.046 0.000 1.576 393 Y CB -0.040 38.441 38.460 0.036 0.000 1.223 393 Y HN 0.795 nan 8.280 nan 0.000 0.536 394 R N 1.645 121.907 120.500 -0.397 0.000 3.953 394 R HA -0.217 4.128 4.340 0.010 0.000 0.340 394 R C -0.760 175.467 176.300 -0.121 0.000 1.195 394 R CA 0.857 56.736 56.100 -0.369 0.000 0.929 394 R CB -1.616 28.310 30.300 -0.623 0.000 1.402 394 R HN 0.539 nan 8.270 nan 0.000 0.540 395 K N 0.784 121.169 120.400 -0.026 0.000 2.203 395 K HA 0.507 4.833 4.320 0.010 0.000 0.251 395 K C 0.758 177.343 176.600 -0.024 0.000 0.944 395 K CA -0.278 55.996 56.287 -0.023 0.000 0.829 395 K CB 2.087 34.576 32.500 -0.018 0.000 1.125 395 K HN 0.200 nan 8.250 nan 0.000 0.430 396 T N -2.115 112.327 114.554 -0.186 0.000 2.926 396 T HA 0.398 4.754 4.350 0.010 0.000 0.289 396 T C 0.007 174.351 174.700 -0.594 0.000 1.054 396 T CA -0.871 60.890 62.100 -0.565 0.000 1.015 396 T CB 0.918 69.351 68.868 -0.725 0.000 1.167 396 T HN 0.208 nan 8.240 nan 0.000 0.526 397 L N 1.507 122.171 121.223 -0.932 0.000 2.727 397 L HA 0.436 4.782 4.340 0.010 0.000 0.237 397 L C -0.841 175.823 176.870 -0.343 0.000 1.370 397 L CA -0.104 54.435 54.840 -0.501 0.000 1.248 397 L CB -1.412 40.423 42.059 -0.373 0.000 1.556 397 L HN 0.489 nan 8.230 nan 0.000 0.420 398 L N -0.070 120.988 121.223 -0.275 0.000 2.346 398 L HA 0.598 4.944 4.340 0.010 0.000 0.274 398 L C 0.928 177.740 176.870 -0.095 0.000 1.007 398 L CA -0.849 53.913 54.840 -0.131 0.000 0.818 398 L CB 1.584 43.586 42.059 -0.094 0.000 1.284 398 L HN 0.328 nan 8.230 nan 0.000 0.424 399 G N 1.421 110.184 108.800 -0.061 0.000 2.636 399 G HA2 0.239 4.205 3.960 0.010 0.000 0.246 399 G HA3 0.239 4.205 3.960 0.010 0.000 0.246 399 G C -1.435 173.439 174.900 -0.044 0.000 1.216 399 G CA -0.771 44.300 45.100 -0.048 0.000 0.854 399 G HN 0.521 nan 8.290 nan 0.000 0.572 400 P HA -0.091 nan 4.420 nan 0.000 0.219 400 P C 1.032 178.313 177.300 -0.031 0.000 1.146 400 P CA 1.256 64.337 63.100 -0.032 0.000 0.808 400 P CB 0.402 32.089 31.700 -0.021 0.000 0.779 401 E N -0.321 119.861 120.200 -0.029 0.000 2.318 401 E HA 0.019 4.374 4.350 0.010 0.000 0.193 401 E C 0.490 177.072 176.600 -0.030 0.000 0.998 401 E CA -0.006 56.377 56.400 -0.028 0.000 0.859 401 E CB 0.083 29.768 29.700 -0.026 0.000 0.812 401 E HN 0.477 nan 8.360 nan 0.000 0.492 402 E N 1.256 121.437 120.200 -0.031 0.000 2.392 402 E HA 0.154 4.509 4.350 0.010 0.000 0.264 402 E C -0.260 176.324 176.600 -0.027 0.000 1.024 402 E CA -0.078 56.306 56.400 -0.026 0.000 0.903 402 E CB 0.729 30.416 29.700 -0.021 0.000 0.963 402 E HN 0.069 nan 8.360 nan 0.000 0.432 403 I N -0.194 120.363 120.570 -0.022 0.000 2.646 403 I HA 0.329 4.505 4.170 0.010 0.000 0.299 403 I C -1.017 175.094 176.117 -0.009 0.000 1.036 403 I CA -1.237 60.050 61.300 -0.022 0.000 1.074 403 I CB 1.070 39.050 38.000 -0.033 0.000 1.258 403 I HN 0.268 nan 8.210 nan 0.000 0.430 404 L N 5.091 126.313 121.223 -0.001 0.000 2.369 404 L HA 0.308 4.654 4.340 0.010 0.000 0.279 404 L C 0.372 177.231 176.870 -0.018 0.000 1.108 404 L CA 0.166 55.005 54.840 -0.000 0.000 0.852 404 L CB 0.944 43.013 42.059 0.017 0.000 1.169 404 L HN 0.898 nan 8.230 nan 0.000 0.452 405 L N 3.951 125.157 121.223 -0.028 0.000 2.189 405 L HA 0.349 4.695 4.340 0.010 0.000 0.199 405 L C 0.599 177.447 176.870 -0.037 0.000 1.074 405 L CA 1.315 56.137 54.840 -0.029 0.000 0.783 405 L CB 0.016 42.057 42.059 -0.030 0.000 0.955 405 L HN 0.848 nan 8.230 nan 0.000 0.460 406 S N -1.656 114.011 115.700 -0.056 0.000 2.570 406 S HA 0.666 5.142 4.470 0.010 0.000 0.270 406 S C -0.958 173.578 174.600 -0.107 0.000 1.149 406 S CA -0.730 57.429 58.200 -0.068 0.000 0.837 406 S CB 1.594 64.750 63.200 -0.074 0.000 1.124 406 S HN -0.036 nan 8.310 nan 0.000 0.465 407 I N 1.083 121.584 120.570 -0.115 0.000 2.468 407 I HA 0.430 4.606 4.170 0.010 0.000 0.285 407 I C -0.493 175.532 176.117 -0.154 0.000 1.039 407 I CA -0.122 61.064 61.300 -0.190 0.000 1.074 407 I CB 1.975 39.806 38.000 -0.282 0.000 1.228 407 I HN 0.847 nan 8.210 nan 0.000 0.436 408 E N 7.227 127.320 120.200 -0.178 0.000 2.055 408 E HA 0.464 4.820 4.350 0.010 0.000 0.274 408 E C -0.927 175.592 176.600 -0.136 0.000 0.949 408 E CA -0.547 55.759 56.400 -0.157 0.000 0.775 408 E CB 0.846 30.457 29.700 -0.148 0.000 1.097 408 E HN 0.515 nan 8.360 nan 0.000 0.404 409 I N 7.689 128.220 120.570 -0.065 0.000 2.352 409 I HA 0.216 4.392 4.170 0.010 0.000 0.290 409 I C -1.888 174.250 176.117 0.036 0.000 1.036 409 I CA -1.990 59.330 61.300 0.034 0.000 1.336 409 I CB 0.773 38.895 38.000 0.203 0.000 1.407 409 I HN 0.375 nan 8.210 nan 0.000 0.497 410 P HA 0.105 nan 4.420 nan 0.000 0.278 410 P C -1.028 176.064 177.300 -0.347 0.000 1.238 410 P CA -0.227 62.774 63.100 -0.166 0.000 0.794 410 P CB 0.513 32.141 31.700 -0.119 0.000 0.955 411 Y N 0.311 120.495 120.300 -0.194 0.000 2.480 411 Y HA 0.051 4.607 4.550 0.009 0.000 0.338 411 Y C 1.799 177.511 175.900 -0.314 0.000 1.220 411 Y CA 0.091 57.974 58.100 -0.362 0.000 1.430 411 Y CB 0.306 38.671 38.460 -0.159 0.000 1.311 411 Y HN 0.358 nan 8.280 nan 0.000 0.575 412 S N 3.171 118.761 115.700 -0.182 0.000 2.601 412 S HA 0.596 5.072 4.470 0.010 0.000 0.271 412 S C -0.295 174.237 174.600 -0.114 0.000 1.305 412 S CA -1.084 57.022 58.200 -0.158 0.000 1.022 412 S CB 1.379 64.473 63.200 -0.177 0.000 0.940 412 S HN 0.640 nan 8.310 nan 0.000 0.525 413 R N 0.177 120.598 120.500 -0.131 0.000 2.705 413 R HA 0.423 4.769 4.340 0.010 0.000 0.246 413 R C -0.169 176.031 176.300 -0.167 0.000 1.142 413 R CA -0.977 55.051 56.100 -0.121 0.000 1.114 413 R CB 0.407 30.649 30.300 -0.097 0.000 1.256 413 R HN 0.637 nan 8.270 nan 0.000 0.536 414 E N 1.891 122.013 120.200 -0.130 0.000 2.437 414 E HA -0.094 4.262 4.350 0.010 0.000 0.263 414 E C -0.293 176.194 176.600 -0.190 0.000 1.030 414 E CA 0.732 57.052 56.400 -0.134 0.000 0.934 414 E CB 0.142 29.800 29.700 -0.071 0.000 0.943 414 E HN 0.554 nan 8.360 nan 0.000 0.444 415 D N 0.847 121.100 120.400 -0.245 0.000 3.012 415 D HA -0.215 4.430 4.640 0.010 0.000 0.222 415 D C 0.007 175.982 176.300 -0.542 0.000 1.167 415 D CA 1.167 55.026 54.000 -0.235 0.000 0.854 415 D CB -0.822 39.981 40.800 0.005 0.000 1.107 415 D HN 0.556 nan 8.370 nan 0.000 0.421 416 E N -0.334 119.337 120.200 -0.883 0.000 2.224 416 E HA 0.554 4.910 4.350 0.010 0.000 0.265 416 E C -1.020 175.034 176.600 -0.910 0.000 0.878 416 E CA -0.557 55.418 56.400 -0.708 0.000 0.759 416 E CB 1.183 30.687 29.700 -0.327 0.000 1.164 416 E HN -0.072 nan 8.360 nan 0.000 0.414 417 F N 3.255 123.208 119.950 0.004 0.000 2.588 417 F HA 0.609 5.143 4.527 0.012 0.000 0.314 417 F C -0.763 175.184 175.800 0.245 0.000 1.069 417 F CA -0.995 57.050 58.000 0.075 0.000 0.931 417 F CB 1.633 40.617 39.000 -0.027 0.000 1.260 417 F HN 0.383 nan 8.300 nan 0.000 0.465 418 F N 0.490 120.609 119.950 0.283 0.000 2.591 418 F HA 0.713 5.246 4.527 0.010 0.000 0.309 418 F C -0.795 175.080 175.800 0.125 0.000 1.098 418 F CA -0.301 57.793 58.000 0.157 0.000 0.937 418 F CB 2.003 41.005 39.000 0.003 0.000 1.250 418 F HN 0.405 nan 8.300 nan 0.000 0.447 419 S N 2.465 117.951 115.700 -0.356 0.000 2.569 419 S HA 0.937 5.412 4.470 0.010 0.000 0.280 419 S C -1.379 172.791 174.600 -0.716 0.000 1.111 419 S CA -0.673 57.306 58.200 -0.369 0.000 0.887 419 S CB 1.880 64.973 63.200 -0.178 0.000 1.095 419 S HN 0.859 nan 8.310 nan 0.000 0.476 420 A N 1.639 124.022 122.820 -0.728 0.000 2.414 420 A HA 0.930 5.256 4.320 0.010 0.000 0.306 420 A C -1.579 175.413 177.584 -0.986 0.000 1.054 420 A CA -0.544 51.115 52.037 -0.630 0.000 0.724 420 A CB 0.722 19.590 19.000 -0.221 0.000 1.267 420 A HN 0.616 nan 8.150 nan 0.000 0.418 421 F N 0.614 120.317 119.950 -0.412 0.000 2.626 421 F HA 0.692 5.225 4.527 0.010 0.000 0.311 421 F C 0.100 175.519 175.800 -0.635 0.000 1.088 421 F CA -0.548 57.045 58.000 -0.679 0.000 0.949 421 F CB 2.713 40.858 39.000 -1.425 0.000 1.322 421 F HN 0.656 nan 8.300 nan 0.000 0.461 422 K N 0.811 121.054 120.400 -0.261 0.000 2.542 422 K HA 0.362 4.688 4.320 0.010 0.000 0.259 422 K C -1.484 175.273 176.600 0.263 0.000 0.932 422 K CA -1.101 55.197 56.287 0.019 0.000 0.820 422 K CB 2.314 34.852 32.500 0.062 0.000 1.345 422 K HN 0.701 nan 8.250 nan 0.000 0.432 423 Q N 1.065 121.098 119.800 0.388 0.000 2.333 423 Q HA 0.014 4.360 4.340 0.010 0.000 0.299 423 Q C 0.166 176.309 176.000 0.238 0.000 1.067 423 Q CA 0.716 56.719 55.803 0.334 0.000 0.943 423 Q CB 0.802 29.670 28.738 0.217 0.000 1.233 423 Q HN 0.817 nan 8.270 nan 0.000 0.401 424 A N 3.065 126.029 122.820 0.239 0.000 2.345 424 A HA 0.181 4.507 4.320 0.010 0.000 0.225 424 A C -0.072 177.576 177.584 0.108 0.000 1.243 424 A CA 0.422 52.546 52.037 0.145 0.000 0.875 424 A CB 0.122 19.192 19.000 0.117 0.000 0.929 424 A HN 0.653 nan 8.150 nan 0.000 0.502 425 S N -0.511 115.279 115.700 0.150 0.000 2.570 425 S HA 0.774 5.250 4.470 0.010 0.000 0.286 425 S C -0.645 174.017 174.600 0.102 0.000 1.099 425 S CA -0.834 57.429 58.200 0.105 0.000 0.913 425 S CB 1.902 65.166 63.200 0.108 0.000 1.085 425 S HN 0.451 nan 8.310 nan 0.000 0.480 426 R N 0.834 121.369 120.500 0.059 0.000 2.533 426 R HA 0.516 4.862 4.340 0.010 0.000 0.288 426 R C -0.148 176.168 176.300 0.026 0.000 1.039 426 R CA -0.643 55.484 56.100 0.044 0.000 0.909 426 R CB 1.530 31.841 30.300 0.018 0.000 1.195 426 R HN 0.885 nan 8.270 nan 0.000 0.438 427 R N 2.041 122.559 120.500 0.030 0.000 2.435 427 R HA 0.225 4.571 4.340 0.010 0.000 0.221 427 R C -0.642 175.662 176.300 0.007 0.000 0.885 427 R CA 0.239 56.349 56.100 0.017 0.000 1.018 427 R CB 0.835 31.151 30.300 0.027 0.000 1.259 427 R HN 0.631 nan 8.270 nan 0.000 0.597 428 E N 0.346 120.553 120.200 0.011 0.000 2.299 428 E HA 0.141 4.497 4.350 0.010 0.000 0.265 428 E C -0.497 176.104 176.600 0.002 0.000 0.911 428 E CA -0.646 55.757 56.400 0.005 0.000 0.789 428 E CB 1.704 31.411 29.700 0.011 0.000 1.246 428 E HN -0.054 nan 8.360 nan 0.000 0.427 429 D N 1.139 121.537 120.400 -0.002 0.000 2.116 429 D HA -0.171 4.475 4.640 0.010 0.000 0.193 429 D C 0.807 177.115 176.300 0.015 0.000 0.998 429 D CA 1.756 55.752 54.000 -0.007 0.000 0.836 429 D CB 0.132 40.930 40.800 -0.003 0.000 0.951 429 D HN 0.516 nan 8.370 nan 0.000 0.449 430 D N -0.811 119.616 120.400 0.045 0.000 2.740 430 D HA 0.079 4.725 4.640 0.010 0.000 0.305 430 D C 0.262 176.612 176.300 0.084 0.000 1.583 430 D CA -0.318 53.723 54.000 0.069 0.000 0.790 430 D CB -0.750 40.115 40.800 0.108 0.000 1.187 430 D HN 0.378 nan 8.370 nan 0.000 0.447 431 I N -4.948 115.655 120.570 0.054 0.000 3.095 431 I HA 0.795 4.971 4.170 0.010 0.000 0.310 431 I C 0.216 176.354 176.117 0.036 0.000 1.196 431 I CA -0.899 60.428 61.300 0.045 0.000 0.985 431 I CB 2.291 40.305 38.000 0.023 0.000 1.250 431 I HN -0.076 nan 8.210 nan 0.000 0.446 432 A N 1.634 124.474 122.820 0.033 0.000 2.925 432 A HA -0.221 4.105 4.320 0.010 0.000 0.265 432 A C 0.185 177.798 177.584 0.049 0.000 1.419 432 A CA 1.277 53.334 52.037 0.033 0.000 0.807 432 A CB -1.903 17.115 19.000 0.030 0.000 1.043 432 A HN 0.819 nan 8.150 nan 0.000 0.600 433 K N 0.761 121.193 120.400 0.054 0.000 2.425 433 K HA 0.532 4.858 4.320 0.010 0.000 0.259 433 K C -0.193 176.460 176.600 0.089 0.000 0.978 433 K CA -0.531 55.800 56.287 0.073 0.000 0.883 433 K CB 1.213 33.753 32.500 0.067 0.000 1.110 433 K HN 0.252 nan 8.250 nan 0.000 0.436 434 V N 3.279 123.249 119.914 0.093 0.000 2.585 434 V HA 0.131 4.257 4.120 0.010 0.000 0.296 434 V C 0.452 176.721 176.094 0.290 0.000 1.035 434 V CA 0.181 62.591 62.300 0.183 0.000 1.084 434 V CB 1.050 32.950 31.823 0.128 0.000 0.953 434 V HN 0.842 nan 8.190 nan 0.000 0.483 435 T N 4.472 119.184 114.554 0.264 0.000 2.982 435 T HA 0.616 4.972 4.350 0.010 0.000 0.321 435 T C -0.898 173.848 174.700 0.077 0.000 1.229 435 T CA -0.253 61.934 62.100 0.145 0.000 1.044 435 T CB 1.047 69.959 68.868 0.074 0.000 1.184 435 T HN 1.193 nan 8.240 nan 0.000 0.477 436 C N 1.639 120.895 119.300 -0.072 0.000 3.239 436 C HA 1.036 5.502 4.460 0.010 0.000 0.317 436 C C 0.218 175.036 174.990 -0.286 0.000 1.310 436 C CA -0.466 58.407 59.018 -0.243 0.000 1.371 436 C CB 0.939 28.402 27.740 -0.462 0.000 1.714 436 C HN 1.222 nan 8.230 nan 0.000 0.473 437 G N 1.570 110.170 108.800 -0.333 0.000 2.495 437 G HA2 0.752 4.718 3.960 0.010 0.000 0.318 437 G HA3 0.752 4.718 3.960 0.010 0.000 0.318 437 G C -1.203 173.296 174.900 -0.667 0.000 1.257 437 G CA -0.756 44.091 45.100 -0.423 0.000 0.962 437 G HN 0.878 nan 8.290 nan 0.000 0.483 438 M N 1.641 120.537 119.600 -1.174 0.000 2.267 438 M HA 0.488 4.974 4.480 0.010 0.000 0.289 438 M C -0.530 174.985 176.300 -1.308 0.000 1.043 438 M CA -0.682 53.914 55.300 -1.174 0.000 0.928 438 M CB 3.314 35.002 32.600 -1.520 0.000 1.613 438 M HN 0.518 nan 8.290 nan 0.000 0.450 439 R N 2.026 122.201 120.500 -0.542 0.000 2.621 439 R HA 0.832 5.178 4.340 0.010 0.000 0.284 439 R C -2.214 174.178 176.300 0.154 0.000 0.998 439 R CA -0.626 55.438 56.100 -0.061 0.000 0.895 439 R CB 2.603 32.998 30.300 0.158 0.000 1.195 439 R HN 0.628 nan 8.270 nan 0.000 0.450 440 V N 5.831 125.852 119.914 0.179 0.000 2.656 440 V HA 0.565 4.691 4.120 0.010 0.000 0.307 440 V C -1.594 174.295 176.094 -0.342 0.000 1.051 440 V CA -0.884 61.340 62.300 -0.126 0.000 0.893 440 V CB 1.889 33.460 31.823 -0.419 0.000 0.999 440 V HN 0.715 nan 8.190 nan 0.000 0.426 441 L N 7.030 128.034 121.223 -0.364 0.000 2.333 441 L HA 0.705 5.051 4.340 0.010 0.000 0.280 441 L C -1.078 175.560 176.870 -0.387 0.000 1.004 441 L CA 0.144 54.784 54.840 -0.332 0.000 0.820 441 L CB 1.422 43.389 42.059 -0.154 0.000 1.247 441 L HN 0.583 nan 8.230 nan 0.000 0.416 442 F N 2.265 122.171 119.950 -0.074 0.000 2.408 442 F HA 0.489 5.022 4.527 0.009 0.000 0.325 442 F C 0.665 176.436 175.800 -0.048 0.000 1.082 442 F CA -0.726 57.245 58.000 -0.048 0.000 1.032 442 F CB 0.851 39.833 39.000 -0.031 0.000 1.259 442 F HN 0.392 nan 8.300 nan 0.000 0.503 443 Q N 1.550 121.459 119.800 0.182 0.000 2.395 443 Q HA 0.128 4.474 4.340 0.010 0.000 0.271 443 Q C -2.304 173.747 176.000 0.084 0.000 1.026 443 Q CA -1.631 54.223 55.803 0.086 0.000 0.900 443 Q CB 0.092 28.859 28.738 0.048 0.000 1.266 443 Q HN 0.147 nan 8.270 nan 0.000 0.430 444 P HA -0.086 nan 4.420 nan 0.000 0.258 444 P C 0.460 177.785 177.300 0.040 0.000 1.172 444 P CA 1.294 64.416 63.100 0.037 0.000 0.762 444 P CB 0.036 31.750 31.700 0.023 0.000 0.764 445 G N 2.237 111.060 108.800 0.039 0.000 2.168 445 G HA2 -0.240 3.725 3.960 0.010 0.000 0.257 445 G HA3 -0.240 3.725 3.960 0.010 0.000 0.257 445 G C 0.349 175.258 174.900 0.015 0.000 0.997 445 G CA 0.496 45.612 45.100 0.028 0.000 0.708 445 G HN 0.792 nan 8.290 nan 0.000 0.520 446 S N -1.683 114.022 115.700 0.008 0.000 2.759 446 S HA 0.809 5.285 4.470 0.010 0.000 0.310 446 S C 0.768 175.223 174.600 -0.242 0.000 1.123 446 S CA -0.459 57.725 58.200 -0.026 0.000 0.959 446 S CB 1.629 64.847 63.200 0.030 0.000 1.172 446 S HN 0.204 nan 8.310 nan 0.000 0.539 447 M N 0.536 119.996 119.600 -0.232 0.000 2.576 447 M HA 0.295 4.781 4.480 0.010 0.000 0.322 447 M C 0.246 176.403 176.300 -0.238 0.000 1.184 447 M CA -0.004 54.969 55.300 -0.544 0.000 0.967 447 M CB 0.296 32.823 32.600 -0.122 0.000 1.372 447 M HN 0.700 nan 8.290 nan 0.000 0.509 448 Q N 1.878 121.565 119.800 -0.189 0.000 2.331 448 Q HA 0.330 4.676 4.340 0.010 0.000 0.257 448 Q C -0.737 175.388 176.000 0.209 0.000 0.957 448 Q CA -0.418 55.174 55.803 -0.351 0.000 0.923 448 Q CB 1.465 29.783 28.738 -0.698 0.000 1.212 448 Q HN 0.104 nan 8.270 nan 0.000 0.443 449 V N 5.562 125.637 119.914 0.267 0.000 2.509 449 V HA -0.103 4.023 4.120 0.010 0.000 0.297 449 V C 1.149 177.286 176.094 0.072 0.000 1.014 449 V CA 0.868 63.292 62.300 0.207 0.000 1.127 449 V CB 0.721 32.694 31.823 0.250 0.000 0.925 449 V HN 0.866 nan 8.190 nan 0.000 0.480 450 K N 3.840 124.250 120.400 0.017 0.000 2.214 450 K HA 0.208 4.534 4.320 0.010 0.000 0.201 450 K C 0.474 177.074 176.600 -0.000 0.000 1.049 450 K CA 0.485 56.776 56.287 0.007 0.000 0.978 450 K CB 0.520 33.022 32.500 0.003 0.000 0.842 450 K HN 0.805 nan 8.250 nan 0.000 0.474 451 E N 0.358 120.538 120.200 -0.032 0.000 2.340 451 E HA 0.381 4.737 4.350 0.010 0.000 0.273 451 E C -1.903 174.700 176.600 0.006 0.000 0.891 451 E CA -0.847 55.550 56.400 -0.005 0.000 0.757 451 E CB 2.462 32.157 29.700 -0.009 0.000 1.231 451 E HN -0.010 nan 8.360 nan 0.000 0.439 452 L N 1.481 122.743 121.223 0.066 0.000 2.493 452 L HA 0.737 5.083 4.340 0.010 0.000 0.265 452 L C -1.984 174.953 176.870 0.112 0.000 0.954 452 L CA -0.274 54.644 54.840 0.130 0.000 0.844 452 L CB 1.980 44.172 42.059 0.222 0.000 1.302 452 L HN 0.651 nan 8.230 nan 0.000 0.405 453 A N 5.875 128.755 122.820 0.100 0.000 2.375 453 A HA 0.814 5.140 4.320 0.010 0.000 0.295 453 A C -1.759 175.825 177.584 -0.001 0.000 1.066 453 A CA -0.354 51.719 52.037 0.061 0.000 0.722 453 A CB 1.026 20.064 19.000 0.063 0.000 1.206 453 A HN 0.621 nan 8.150 nan 0.000 0.435 454 L N 2.327 123.563 121.223 0.021 0.000 2.377 454 L HA 0.463 4.809 4.340 0.010 0.000 0.270 454 L C -0.987 175.858 176.870 -0.041 0.000 0.991 454 L CA -0.425 54.385 54.840 -0.050 0.000 0.851 454 L CB 1.486 43.612 42.059 0.111 0.000 1.218 454 L HN 0.693 nan 8.230 nan 0.000 0.420 455 C N 2.289 121.472 119.300 -0.196 0.000 2.455 455 C HA 0.695 5.161 4.460 0.010 0.000 0.320 455 C C -0.534 174.329 174.990 -0.212 0.000 1.226 455 C CA -0.968 58.016 59.018 -0.058 0.000 1.569 455 C CB 0.876 28.633 27.740 0.027 0.000 2.200 455 C HN 0.531 nan 8.230 nan 0.000 0.491 456 Y N 0.541 120.872 120.300 0.052 0.000 2.442 456 Y HA 0.624 5.180 4.550 0.009 0.000 0.344 456 Y C 0.684 176.602 175.900 0.030 0.000 0.976 456 Y CA -0.120 58.010 58.100 0.051 0.000 1.040 456 Y CB 1.841 40.337 38.460 0.059 0.000 1.228 456 Y HN 0.874 nan 8.280 nan 0.000 0.451 457 G N -0.154 108.752 108.800 0.176 0.000 2.491 457 G HA2 0.459 4.425 3.960 0.010 0.000 0.327 457 G HA3 0.459 4.425 3.960 0.010 0.000 0.327 457 G C 0.639 175.614 174.900 0.124 0.000 1.189 457 G CA -0.457 44.703 45.100 0.100 0.000 0.956 457 G HN 1.286 nan 8.290 nan 0.000 0.491 458 G N -0.528 108.317 108.800 0.076 0.000 2.148 458 G HA2 -0.232 3.734 3.960 0.010 0.000 0.254 458 G HA3 -0.232 3.734 3.960 0.010 0.000 0.254 458 G C 0.889 175.810 174.900 0.036 0.000 0.981 458 G CA 0.859 45.995 45.100 0.060 0.000 0.670 458 G HN 0.497 nan 8.290 nan 0.000 0.528 459 M N -0.486 119.135 119.600 0.036 0.000 2.306 459 M HA 0.654 5.140 4.480 0.010 0.000 0.292 459 M C 0.807 177.105 176.300 -0.003 0.000 1.018 459 M CA 0.708 56.001 55.300 -0.011 0.000 1.007 459 M CB 0.099 32.665 32.600 -0.056 0.000 1.510 459 M HN 1.216 nan 8.290 nan 0.000 0.537 460 A N 0.618 123.451 122.820 0.021 0.000 2.438 460 A HA 0.466 4.792 4.320 0.010 0.000 0.301 460 A C -0.886 176.726 177.584 0.046 0.000 1.101 460 A CA -0.331 51.722 52.037 0.027 0.000 0.621 460 A CB 0.047 19.072 19.000 0.042 0.000 1.350 460 A HN 0.238 nan 8.150 nan 0.000 0.496 461 D N -0.019 120.418 120.400 0.060 0.000 2.325 461 D HA 0.219 4.865 4.640 0.010 0.000 0.234 461 D C 0.439 176.858 176.300 0.198 0.000 1.122 461 D CA 0.315 54.386 54.000 0.117 0.000 0.850 461 D CB -0.271 40.559 40.800 0.050 0.000 0.921 461 D HN 0.762 nan 8.370 nan 0.000 0.513 462 R N -2.745 117.821 120.500 0.109 0.000 2.728 462 R HA 0.386 4.731 4.340 0.010 0.000 0.274 462 R C -1.299 174.997 176.300 -0.007 0.000 1.030 462 R CA -0.841 55.286 56.100 0.045 0.000 0.876 462 R CB -0.239 30.128 30.300 0.111 0.000 1.259 462 R HN -0.189 nan 8.270 nan 0.000 0.468 463 T N 2.594 117.051 114.554 -0.161 0.000 2.888 463 T HA 0.339 4.695 4.350 0.010 0.000 0.301 463 T C 0.534 175.297 174.700 0.105 0.000 1.001 463 T CA 0.002 62.049 62.100 -0.088 0.000 1.147 463 T CB -0.203 68.491 68.868 -0.289 0.000 0.931 463 T HN 0.434 nan 8.240 nan 0.000 0.541 464 I N -0.903 119.757 120.570 0.150 0.000 2.934 464 I HA 0.824 5.000 4.170 0.010 0.000 0.306 464 I C -0.364 175.877 176.117 0.208 0.000 1.110 464 I CA -1.041 60.374 61.300 0.191 0.000 1.019 464 I CB 2.473 40.561 38.000 0.146 0.000 1.227 464 I HN 0.452 nan 8.210 nan 0.000 0.434 465 S N 2.385 118.198 115.700 0.190 0.000 2.472 465 S HA 0.725 5.201 4.470 0.010 0.000 0.303 465 S C 0.083 174.751 174.600 0.112 0.000 1.099 465 S CA -0.490 57.805 58.200 0.159 0.000 1.077 465 S CB 1.499 64.785 63.200 0.145 0.000 1.031 465 S HN 0.911 nan 8.310 nan 0.000 0.487 466 A N 5.880 128.784 122.820 0.140 0.000 3.077 466 A HA 0.336 4.662 4.320 0.010 0.000 0.255 466 A C 1.091 178.696 177.584 0.035 0.000 1.728 466 A CA -0.220 51.870 52.037 0.088 0.000 1.383 466 A CB -0.893 18.186 19.000 0.131 0.000 1.097 466 A HN 0.928 nan 8.150 nan 0.000 0.634 467 L N -0.063 121.158 121.223 -0.004 0.000 2.093 467 L HA -0.144 4.202 4.340 0.010 0.000 0.208 467 L C 2.598 179.453 176.870 -0.025 0.000 1.085 467 L CA 1.591 56.411 54.840 -0.033 0.000 0.755 467 L CB -0.237 41.746 42.059 -0.126 0.000 0.904 467 L HN 0.690 nan 8.230 nan 0.000 0.435 468 K N -0.259 120.124 120.400 -0.029 0.000 2.026 468 K HA -0.181 4.145 4.320 0.010 0.000 0.208 468 K C 1.992 178.582 176.600 -0.017 0.000 1.048 468 K CA 1.948 58.222 56.287 -0.022 0.000 0.929 468 K CB -0.060 32.426 32.500 -0.024 0.000 0.713 468 K HN 0.204 nan 8.250 nan 0.000 0.439 469 T N 0.307 114.848 114.554 -0.022 0.000 2.708 469 T HA -0.147 4.209 4.350 0.010 0.000 0.266 469 T C 1.921 176.611 174.700 -0.017 0.000 1.037 469 T CA 2.077 64.157 62.100 -0.034 0.000 1.146 469 T CB -0.527 68.307 68.868 -0.057 0.000 0.865 469 T HN 0.596 nan 8.240 nan 0.000 0.435 470 T N 0.238 114.797 114.554 0.010 0.000 2.904 470 T HA -0.081 4.275 4.350 0.010 0.000 0.267 470 T C 2.003 176.731 174.700 0.048 0.000 1.059 470 T CA 1.136 63.263 62.100 0.045 0.000 1.137 470 T CB -0.349 68.562 68.868 0.072 0.000 0.879 470 T HN 0.178 nan 8.240 nan 0.000 0.467 471 Q N 1.914 121.731 119.800 0.029 0.000 2.135 471 Q HA -0.039 4.307 4.340 0.010 0.000 0.204 471 Q C 2.181 178.200 176.000 0.032 0.000 0.981 471 Q CA 1.735 57.555 55.803 0.028 0.000 0.856 471 Q CB -0.498 28.248 28.738 0.014 0.000 0.902 471 Q HN 0.660 nan 8.270 nan 0.000 0.425 472 K N -0.905 119.508 120.400 0.023 0.000 2.362 472 K HA -0.109 4.217 4.320 0.010 0.000 0.200 472 K C 1.073 177.698 176.600 0.042 0.000 1.046 472 K CA 0.907 57.209 56.287 0.024 0.000 0.952 472 K CB 0.272 32.776 32.500 0.006 0.000 0.753 472 K HN 0.226 nan 8.250 nan 0.000 0.466 473 Q N 0.201 120.036 119.800 0.058 0.000 2.319 473 Q HA 0.132 4.477 4.340 0.010 0.000 0.202 473 Q C 0.151 176.217 176.000 0.110 0.000 0.896 473 Q CA 0.094 55.953 55.803 0.093 0.000 0.942 473 Q CB 0.328 29.140 28.738 0.122 0.000 1.083 473 Q HN 0.294 nan 8.270 nan 0.000 0.510 474 L N 1.233 122.505 121.223 0.083 0.000 2.499 474 L HA -0.035 4.311 4.340 0.010 0.000 0.273 474 L C 0.774 177.680 176.870 0.060 0.000 1.195 474 L CA 0.237 55.119 54.840 0.070 0.000 0.882 474 L CB 0.125 42.215 42.059 0.052 0.000 1.133 474 L HN 0.190 nan 8.230 nan 0.000 0.483 475 S N -0.063 115.661 115.700 0.039 0.000 2.691 475 S HA -0.181 4.295 4.470 0.010 0.000 0.262 475 S C 0.437 175.023 174.600 -0.022 0.000 1.284 475 S CA 1.058 59.256 58.200 -0.002 0.000 1.372 475 S CB -0.923 62.296 63.200 0.032 0.000 1.693 475 S HN 0.652 nan 8.310 nan 0.000 0.647 476 K N 0.676 121.112 120.400 0.060 0.000 2.219 476 K HA 0.626 4.952 4.320 0.010 0.000 0.258 476 K C -0.052 176.604 176.600 0.093 0.000 1.008 476 K CA 0.145 56.519 56.287 0.144 0.000 0.928 476 K CB 0.164 32.769 32.500 0.175 0.000 0.983 476 K HN 0.132 nan 8.250 nan 0.000 0.484 477 F N 0.687 120.767 119.950 0.217 0.000 2.399 477 F HA 0.218 4.750 4.527 0.009 0.000 0.328 477 F C 0.377 176.381 175.800 0.339 0.000 1.084 477 F CA -0.416 57.739 58.000 0.257 0.000 1.053 477 F CB 0.777 39.871 39.000 0.157 0.000 1.209 477 F HN 0.394 nan 8.300 nan 0.000 0.502 478 W N 6.271 127.768 121.300 0.329 0.000 2.290 478 W HA 0.123 4.789 4.660 0.009 0.000 0.408 478 W C -0.844 175.861 176.519 0.310 0.000 0.966 478 W CA -0.168 57.371 57.345 0.323 0.000 1.579 478 W CB -0.298 29.287 29.460 0.207 0.000 1.662 478 W HN 0.729 nan 8.180 nan 0.000 0.341 479 N N 0.383 119.244 118.700 0.269 0.000 3.157 479 N HA 0.171 4.917 4.740 0.010 0.000 0.291 479 N C 0.297 175.904 175.510 0.161 0.000 1.515 479 N CA -0.582 52.622 53.050 0.257 0.000 0.807 479 N CB 0.449 39.050 38.487 0.191 0.000 1.672 479 N HN -0.059 nan 8.380 nan 0.000 0.592 480 E N -0.357 119.916 120.200 0.121 0.000 2.160 480 E HA -0.162 4.193 4.350 0.010 0.000 0.195 480 E C 1.159 177.718 176.600 -0.068 0.000 0.991 480 E CA 1.404 57.799 56.400 -0.008 0.000 0.810 480 E CB -0.060 29.660 29.700 0.034 0.000 0.742 480 E HN 0.585 nan 8.360 nan 0.000 0.466 481 K N 0.808 121.201 120.400 -0.013 0.000 2.057 481 K HA -0.079 4.247 4.320 0.010 0.000 0.207 481 K C 1.914 178.489 176.600 -0.042 0.000 1.049 481 K CA 0.871 57.148 56.287 -0.017 0.000 0.931 481 K CB -0.379 32.135 32.500 0.023 0.000 0.714 481 K HN 0.210 nan 8.250 nan 0.000 0.440 482 L N 0.172 121.373 121.223 -0.036 0.000 2.017 482 L HA -0.119 4.227 4.340 0.010 0.000 0.208 482 L C 2.110 178.886 176.870 -0.156 0.000 1.073 482 L CA 1.268 56.066 54.840 -0.070 0.000 0.745 482 L CB -0.443 41.580 42.059 -0.060 0.000 0.894 482 L HN 0.292 nan 8.230 nan 0.000 0.432 483 L N -0.012 121.039 121.223 -0.288 0.000 2.013 483 L HA -0.300 4.045 4.340 0.010 0.000 0.212 483 L C 2.569 179.342 176.870 -0.161 0.000 1.073 483 L CA 2.366 57.019 54.840 -0.312 0.000 0.753 483 L CB -0.856 40.755 42.059 -0.748 0.000 0.890 483 L HN 0.532 nan 8.230 nan 0.000 0.432 484 Q N -0.923 118.785 119.800 -0.152 0.000 2.030 484 Q HA -0.251 4.095 4.340 0.010 0.000 0.204 484 Q C 1.818 177.755 176.000 -0.105 0.000 0.986 484 Q CA 2.241 57.977 55.803 -0.111 0.000 0.843 484 Q CB -0.140 28.547 28.738 -0.085 0.000 0.904 484 Q HN 0.583 nan 8.270 nan 0.000 0.420 485 D N -0.317 120.025 120.400 -0.097 0.000 2.117 485 D HA -0.133 4.513 4.640 0.010 0.000 0.197 485 D C 2.015 178.235 176.300 -0.134 0.000 0.987 485 D CA 1.168 55.115 54.000 -0.089 0.000 0.829 485 D CB -0.235 40.531 40.800 -0.057 0.000 0.961 485 D HN 0.147 nan 8.370 nan 0.000 0.460 486 V N 0.596 120.387 119.914 -0.206 0.000 2.295 486 V HA -0.275 3.850 4.120 0.010 0.000 0.246 486 V C 2.703 178.608 176.094 -0.316 0.000 1.049 486 V CA 1.334 63.417 62.300 -0.361 0.000 1.024 486 V CB -0.526 30.816 31.823 -0.803 0.000 0.648 486 V HN 0.295 nan 8.190 nan 0.000 0.447 487 C N 0.155 119.317 119.300 -0.230 0.000 2.429 487 C HA -0.105 4.361 4.460 0.010 0.000 0.277 487 C C 3.100 178.018 174.990 -0.121 0.000 1.262 487 C CA 0.768 59.703 59.018 -0.138 0.000 1.733 487 C CB -1.373 26.319 27.740 -0.079 0.000 2.010 487 C HN 0.643 nan 8.230 nan 0.000 0.483 488 A N 0.751 123.504 122.820 -0.111 0.000 1.908 488 A HA 0.020 4.346 4.320 0.010 0.000 0.218 488 A C 2.393 179.923 177.584 -0.091 0.000 1.181 488 A CA 2.191 54.173 52.037 -0.090 0.000 0.627 488 A CB -1.235 17.720 19.000 -0.075 0.000 0.818 488 A HN 0.557 nan 8.150 nan 0.000 0.445 489 G N -0.222 108.516 108.800 -0.104 0.000 2.421 489 G HA2 -0.149 3.817 3.960 0.010 0.000 0.216 489 G HA3 -0.149 3.817 3.960 0.010 0.000 0.216 489 G C 1.565 176.404 174.900 -0.101 0.000 1.171 489 G CA 1.010 46.053 45.100 -0.094 0.000 0.775 489 G HN 0.429 nan 8.290 nan 0.000 0.543 490 L N 0.754 121.901 121.223 -0.127 0.000 2.046 490 L HA -0.083 4.263 4.340 0.010 0.000 0.208 490 L C 3.420 180.206 176.870 -0.139 0.000 1.077 490 L CA 1.051 55.808 54.840 -0.138 0.000 0.747 490 L CB -0.441 41.531 42.059 -0.145 0.000 0.896 490 L HN 0.308 nan 8.230 nan 0.000 0.432 491 A N -0.406 122.344 122.820 -0.118 0.000 1.933 491 A HA -0.259 4.067 4.320 0.010 0.000 0.218 491 A C 2.276 179.806 177.584 -0.091 0.000 1.175 491 A CA 2.035 54.008 52.037 -0.105 0.000 0.628 491 A CB -0.403 18.543 19.000 -0.090 0.000 0.814 491 A HN 0.519 nan 8.150 nan 0.000 0.444 492 E N -0.705 119.446 120.200 -0.081 0.000 2.042 492 E HA -0.143 4.213 4.350 0.010 0.000 0.189 492 E C 2.041 178.602 176.600 -0.064 0.000 0.974 492 E CA 0.837 57.198 56.400 -0.065 0.000 0.806 492 E CB -0.189 29.478 29.700 -0.055 0.000 0.769 492 E HN 0.683 nan 8.360 nan 0.000 0.451 493 E N 0.202 120.360 120.200 -0.069 0.000 2.110 493 E HA -0.137 4.219 4.350 0.010 0.000 0.193 493 E C 1.505 178.064 176.600 -0.068 0.000 0.988 493 E CA 0.912 57.277 56.400 -0.059 0.000 0.804 493 E CB 0.104 29.773 29.700 -0.052 0.000 0.745 493 E HN 0.303 nan 8.360 nan 0.000 0.458 494 L N 0.937 122.097 121.223 -0.105 0.000 2.741 494 L HA 0.200 4.546 4.340 0.010 0.000 0.237 494 L C 0.755 177.557 176.870 -0.113 0.000 1.178 494 L CA -0.581 54.181 54.840 -0.130 0.000 0.973 494 L CB 0.444 42.359 42.059 -0.241 0.000 1.255 494 L HN -0.054 nan 8.230 nan 0.000 0.498 495 S N 1.470 117.119 115.700 -0.086 0.000 2.558 495 S HA 0.249 4.725 4.470 0.010 0.000 0.293 495 S C -0.168 174.396 174.600 -0.060 0.000 1.292 495 S CA -0.091 58.066 58.200 -0.072 0.000 1.063 495 S CB 0.225 63.391 63.200 -0.057 0.000 0.831 495 S HN 0.234 nan 8.310 nan 0.000 0.499 496 L N 4.437 125.626 121.223 -0.057 0.000 2.329 496 L HA 0.435 4.781 4.340 0.010 0.000 0.279 496 L C 0.537 177.386 176.870 -0.035 0.000 1.014 496 L CA -0.822 53.992 54.840 -0.045 0.000 0.814 496 L CB 2.061 44.092 42.059 -0.046 0.000 1.257 496 L HN 0.791 nan 8.230 nan 0.000 0.424 497 S N 1.409 117.092 115.700 -0.028 0.000 2.579 497 S HA 0.189 4.665 4.470 0.010 0.000 0.275 497 S C -1.906 172.681 174.600 -0.021 0.000 1.345 497 S CA -0.991 57.195 58.200 -0.023 0.000 1.031 497 S CB 0.621 63.809 63.200 -0.021 0.000 0.892 497 S HN 0.448 nan 8.310 nan 0.000 0.529 498 P HA -0.086 nan 4.420 nan 0.000 0.218 498 P C 0.482 177.773 177.300 -0.014 0.000 1.146 498 P CA 1.328 64.419 63.100 -0.016 0.000 0.813 498 P CB -0.009 31.682 31.700 -0.015 0.000 0.778 499 D N -1.453 118.938 120.400 -0.015 0.000 2.388 499 D HA 0.216 4.861 4.640 0.010 0.000 0.221 499 D C 0.094 176.383 176.300 -0.017 0.000 1.133 499 D CA -0.385 53.606 54.000 -0.015 0.000 0.831 499 D CB -0.535 40.256 40.800 -0.015 0.000 0.962 499 D HN -0.045 nan 8.370 nan 0.000 0.502 500 A N 1.147 123.956 122.820 -0.018 0.000 2.531 500 A HA 0.323 4.649 4.320 0.010 0.000 0.236 500 A C -2.053 175.519 177.584 -0.020 0.000 1.062 500 A CA -0.764 51.260 52.037 -0.021 0.000 0.760 500 A CB -0.146 18.841 19.000 -0.022 0.000 0.995 500 A HN 0.153 nan 8.150 nan 0.000 0.501 501 P HA 0.273 nan 4.420 nan 0.000 0.262 501 P C 1.086 178.377 177.300 -0.016 0.000 1.182 501 P CA 1.703 64.786 63.100 -0.028 0.000 0.761 501 P CB 0.629 32.300 31.700 -0.048 0.000 0.795 502 G N 1.905 110.700 108.800 -0.008 0.000 2.258 502 G HA2 -0.042 3.924 3.960 0.010 0.000 0.233 502 G HA3 -0.042 3.924 3.960 0.010 0.000 0.233 502 G C 0.720 175.629 174.900 0.015 0.000 1.006 502 G CA 0.167 45.271 45.100 0.006 0.000 0.620 502 G HN 0.977 nan 8.290 nan 0.000 0.511 503 G N 0.270 109.075 108.800 0.009 0.000 2.582 503 G HA2 -0.069 3.896 3.960 0.010 0.000 0.288 503 G HA3 -0.069 3.896 3.960 0.010 0.000 0.288 503 G C 0.826 175.748 174.900 0.037 0.000 1.247 503 G CA 1.072 46.182 45.100 0.015 0.000 0.972 503 G HN 1.790 nan 8.290 nan 0.000 0.557 504 M N -0.757 118.875 119.600 0.054 0.000 2.253 504 M HA -0.206 4.279 4.480 0.010 0.000 0.199 504 M C 1.406 177.764 176.300 0.097 0.000 0.342 504 M CA 0.555 55.922 55.300 0.111 0.000 0.417 504 M CB -1.364 31.358 32.600 0.203 0.000 1.338 504 M HN 0.500 nan 8.290 nan 0.000 0.920 505 I N 0.062 120.659 120.570 0.045 0.000 2.142 505 I HA -0.219 3.957 4.170 0.010 0.000 0.240 505 I C 2.203 178.325 176.117 0.008 0.000 1.078 505 I CA 2.035 63.341 61.300 0.011 0.000 1.343 505 I CB -0.913 37.085 38.000 -0.004 0.000 1.046 505 I HN 0.491 nan 8.210 nan 0.000 0.405 506 E N 0.273 120.492 120.200 0.030 0.000 2.051 506 E HA -0.256 4.100 4.350 0.010 0.000 0.192 506 E C 2.170 178.808 176.600 0.063 0.000 0.991 506 E CA 1.282 57.699 56.400 0.028 0.000 0.799 506 E CB -0.357 29.360 29.700 0.030 0.000 0.748 506 E HN 0.342 nan 8.360 nan 0.000 0.449 507 F N 2.075 121.987 119.950 -0.063 0.000 2.095 507 F HA -0.165 4.367 4.527 0.009 0.000 0.298 507 F C 2.125 177.869 175.800 -0.094 0.000 1.104 507 F CA 1.569 59.526 58.000 -0.073 0.000 1.232 507 F CB -0.102 38.866 39.000 -0.054 0.000 0.987 507 F HN -0.190 nan 8.300 nan 0.000 0.475 508 R N -0.175 120.206 120.500 -0.199 0.000 2.081 508 R HA -0.154 4.192 4.340 0.010 0.000 0.235 508 R C 2.504 178.636 176.300 -0.281 0.000 1.131 508 R CA 1.462 57.368 56.100 -0.323 0.000 0.960 508 R CB -0.540 29.663 30.300 -0.162 0.000 0.856 508 R HN 0.286 nan 8.270 nan 0.000 0.436 509 R N 0.412 120.803 120.500 -0.181 0.000 2.083 509 R HA -0.134 4.211 4.340 0.010 0.000 0.237 509 R C 1.898 178.084 176.300 -0.190 0.000 1.137 509 R CA 2.111 58.108 56.100 -0.171 0.000 0.951 509 R CB -0.334 29.898 30.300 -0.113 0.000 0.851 509 R HN 0.126 nan 8.270 nan 0.000 0.434 510 T N 1.662 116.115 114.554 -0.168 0.000 2.720 510 T HA -0.129 4.226 4.350 0.010 0.000 0.268 510 T C 1.789 176.323 174.700 -0.278 0.000 1.037 510 T CA 1.403 63.407 62.100 -0.160 0.000 1.144 510 T CB -0.114 68.713 68.868 -0.067 0.000 0.864 510 T HN 0.197 nan 8.240 nan 0.000 0.444 511 L N 1.154 122.092 121.223 -0.474 0.000 2.056 511 L HA -0.121 4.224 4.340 0.010 0.000 0.207 511 L C 3.129 179.629 176.870 -0.618 0.000 1.078 511 L CA 1.714 56.074 54.840 -0.799 0.000 0.749 511 L CB -1.236 40.189 42.059 -1.057 0.000 0.901 511 L HN 0.479 nan 8.230 nan 0.000 0.433 512 T N -1.599 112.767 114.554 -0.314 0.000 2.720 512 T HA -0.198 4.158 4.350 0.010 0.000 0.268 512 T C 1.804 176.550 174.700 0.077 0.000 1.037 512 T CA 1.204 63.250 62.100 -0.089 0.000 1.144 512 T CB -0.540 68.084 68.868 -0.407 0.000 0.864 512 T HN 0.249 nan 8.240 nan 0.000 0.444 513 L N 0.688 121.895 121.223 -0.027 0.000 2.095 513 L HA 0.032 4.378 4.340 0.010 0.000 0.204 513 L C 3.176 180.132 176.870 0.143 0.000 1.080 513 L CA 1.149 56.033 54.840 0.075 0.000 0.759 513 L CB -0.823 41.225 42.059 -0.019 0.000 0.914 513 L HN 0.292 nan 8.230 nan 0.000 0.439 514 S N 0.009 115.702 115.700 -0.012 0.000 2.368 514 S HA -0.098 4.378 4.470 0.010 0.000 0.225 514 S C 1.892 176.559 174.600 0.111 0.000 1.030 514 S CA 1.313 59.529 58.200 0.026 0.000 0.999 514 S CB -0.358 62.767 63.200 -0.125 0.000 0.844 514 S HN 0.284 nan 8.310 nan 0.000 0.459 515 F N 0.213 120.144 119.950 -0.032 0.000 2.134 515 F HA -0.125 4.407 4.527 0.009 0.000 0.299 515 F C 2.172 177.951 175.800 -0.035 0.000 1.097 515 F CA 0.813 58.651 58.000 -0.271 0.000 1.264 515 F CB -0.327 38.634 39.000 -0.064 0.000 1.001 515 F HN 0.197 nan 8.300 nan 0.000 0.479 516 F N 0.360 120.510 119.950 0.332 0.000 2.134 516 F HA -0.254 4.279 4.527 0.010 0.000 0.299 516 F C 2.164 178.225 175.800 0.435 0.000 1.097 516 F CA 1.065 59.308 58.000 0.404 0.000 1.264 516 F CB -0.763 38.443 39.000 0.344 0.000 1.001 516 F HN -0.059 nan 8.300 nan 0.000 0.479 517 F N 1.660 121.690 119.950 0.132 0.000 2.091 517 F HA -0.216 4.315 4.527 0.006 0.000 0.299 517 F C 2.269 178.102 175.800 0.055 0.000 1.103 517 F CA 1.988 60.021 58.000 0.055 0.000 1.228 517 F CB -0.717 38.321 39.000 0.064 0.000 0.984 517 F HN -0.101 nan 8.300 nan 0.000 0.477 518 K N -0.978 119.381 120.400 -0.068 0.000 2.057 518 K HA -0.214 4.111 4.320 0.010 0.000 0.207 518 K C 2.138 178.782 176.600 0.073 0.000 1.049 518 K CA 1.677 57.877 56.287 -0.146 0.000 0.931 518 K CB -0.764 31.543 32.500 -0.323 0.000 0.714 518 K HN 0.304 nan 8.250 nan 0.000 0.440 519 F N 1.153 121.116 119.950 0.021 0.000 2.102 519 F HA -0.272 4.261 4.527 0.009 0.000 0.298 519 F C 2.250 178.064 175.800 0.023 0.000 1.105 519 F CA 1.272 59.334 58.000 0.104 0.000 1.239 519 F CB -0.779 38.287 39.000 0.111 0.000 0.991 519 F HN 0.052 nan 8.300 nan 0.000 0.474 520 Y N 0.667 120.750 120.300 -0.362 0.000 2.128 520 Y HA -0.252 4.302 4.550 0.008 0.000 0.284 520 Y C 2.102 177.961 175.900 -0.068 0.000 1.154 520 Y CA 2.263 60.219 58.100 -0.240 0.000 1.149 520 Y CB -0.688 37.506 38.460 -0.443 0.000 0.976 520 Y HN 0.131 nan 8.280 nan 0.000 0.505 521 L N -1.020 120.026 121.223 -0.294 0.000 2.056 521 L HA -0.205 4.141 4.340 0.010 0.000 0.207 521 L C 2.347 179.055 176.870 -0.270 0.000 1.078 521 L CA 1.722 56.352 54.840 -0.350 0.000 0.749 521 L CB -0.944 40.882 42.059 -0.389 0.000 0.901 521 L HN 0.198 nan 8.230 nan 0.000 0.433 522 T N -0.496 113.941 114.554 -0.195 0.000 2.746 522 T HA -0.143 4.213 4.350 0.010 0.000 0.267 522 T C 2.010 176.526 174.700 -0.307 0.000 1.039 522 T CA 1.234 63.239 62.100 -0.157 0.000 1.142 522 T CB -0.163 68.707 68.868 0.003 0.000 0.866 522 T HN 0.054 nan 8.240 nan 0.000 0.444 523 V N 1.436 121.083 119.914 -0.446 0.000 2.427 523 V HA -0.082 4.044 4.120 0.010 0.000 0.248 523 V C 2.462 178.185 176.094 -0.618 0.000 1.051 523 V CA 1.297 63.182 62.300 -0.693 0.000 1.048 523 V CB -0.635 30.606 31.823 -0.971 0.000 0.666 523 V HN 0.445 nan 8.190 nan 0.000 0.456 524 L N -0.251 120.723 121.223 -0.416 0.000 2.083 524 L HA -0.224 4.122 4.340 0.010 0.000 0.209 524 L C 2.587 179.285 176.870 -0.286 0.000 1.083 524 L CA 1.861 56.511 54.840 -0.318 0.000 0.752 524 L CB -0.544 41.340 42.059 -0.293 0.000 0.899 524 L HN 0.317 nan 8.230 nan 0.000 0.433 525 K N 0.486 120.723 120.400 -0.271 0.000 2.057 525 K HA -0.182 4.144 4.320 0.010 0.000 0.206 525 K C 2.105 178.559 176.600 -0.243 0.000 1.050 525 K CA 1.304 57.467 56.287 -0.206 0.000 0.935 525 K CB 0.132 32.539 32.500 -0.156 0.000 0.715 525 K HN 0.190 nan 8.250 nan 0.000 0.439 526 K N 0.410 120.584 120.400 -0.377 0.000 2.155 526 K HA -0.057 4.269 4.320 0.010 0.000 0.203 526 K C 2.042 178.360 176.600 -0.471 0.000 1.052 526 K CA 0.900 56.908 56.287 -0.465 0.000 0.948 526 K CB -0.002 32.019 32.500 -0.800 0.000 0.728 526 K HN 0.126 nan 8.250 nan 0.000 0.448 527 L N -0.096 120.808 121.223 -0.532 0.000 2.141 527 L HA -0.086 4.260 4.340 0.010 0.000 0.209 527 L C 1.093 177.851 176.870 -0.187 0.000 1.094 527 L CA 0.764 55.398 54.840 -0.344 0.000 0.763 527 L CB -0.100 41.726 42.059 -0.389 0.000 0.908 527 L HN 0.365 nan 8.230 nan 0.000 0.437 528 G N 0.000 108.695 108.800 -0.176 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 45.035 45.100 -0.109 0.000 0.502 528 G HN 0.000 nan 8.290 nan 0.000 0.925