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 3d24_1_C DATA FIRST_RESID 192 DATA SEQUENCE APVNALVSHL LVVEPEKLYA MPXXXXXXXX XPAVATLCDL FDREIVVTIS DATA SEQUENCE WAKSIPGFSS LSLSDQMSVL QSVWMEVLVL GVAQRSLPLQ DELAFAEDLV DATA SEQUENCE LDEEGARAAG LGELGAALLQ LVRRLQALRL EREEYVLLKA LALANSDSVH DATA SEQUENCE IEDAEAVEQL REALHEALLE YEAGRAXXXX XXXRRRAGRL LLTLPLLRQT DATA SEQUENCE AGKVLAHFYG VKLEGKVPMH KLFLEMLEAM MD 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 192 A HA 0.000 nan 4.320 nan 0.000 0.244 192 A C 0.000 177.609 177.584 0.042 0.000 1.274 192 A CA 0.000 52.058 52.037 0.035 0.000 0.836 192 A CB 0.000 19.000 19.000 0.000 0.000 0.831 193 P HA 0.482 nan 4.420 nan 0.000 0.278 193 P C 0.624 177.961 177.300 0.063 0.000 1.270 193 P CA 0.610 63.757 63.100 0.077 0.000 0.800 193 P CB 0.553 32.325 31.700 0.120 0.000 1.142 194 V N -5.350 114.606 119.914 0.069 0.000 3.432 194 V HA 0.236 4.356 4.120 0.000 0.000 0.290 194 V C 0.406 176.535 176.094 0.058 0.000 1.591 194 V CA -0.287 62.045 62.300 0.053 0.000 1.069 194 V CB -1.056 30.790 31.823 0.038 0.000 0.892 194 V HN 0.503 nan 8.190 nan 0.000 0.436 195 N N 1.822 120.571 118.700 0.081 0.000 2.405 195 N HA 0.578 5.318 4.740 0.000 0.000 0.260 195 N C 1.306 176.854 175.510 0.063 0.000 1.152 195 N CA 0.764 53.860 53.050 0.077 0.000 0.948 195 N CB 1.699 40.252 38.487 0.109 0.000 1.111 195 N HN 0.401 nan 8.380 nan 0.000 0.485 196 A N 4.357 127.206 122.820 0.048 0.000 1.883 196 A HA -0.163 4.157 4.320 0.000 0.000 0.217 196 A C 2.012 179.633 177.584 0.062 0.000 1.186 196 A CA 1.150 53.214 52.037 0.045 0.000 0.624 196 A CB -0.756 18.256 19.000 0.021 0.000 0.822 196 A HN 0.770 nan 8.150 nan 0.000 0.444 197 L N -0.600 120.654 121.223 0.051 0.000 2.017 197 L HA -0.172 4.168 4.340 0.000 0.000 0.208 197 L C 2.610 179.524 176.870 0.074 0.000 1.073 197 L CA 1.338 56.216 54.840 0.063 0.000 0.745 197 L CB -0.419 41.664 42.059 0.041 0.000 0.894 197 L HN 0.282 nan 8.230 nan 0.000 0.432 198 V N -0.913 119.029 119.914 0.046 0.000 2.332 198 V HA -0.313 3.807 4.120 0.000 0.000 0.248 198 V C 2.568 178.680 176.094 0.029 0.000 1.055 198 V CA 2.086 64.392 62.300 0.010 0.000 1.038 198 V CB -0.408 31.404 31.823 -0.020 0.000 0.651 198 V HN 0.402 nan 8.190 nan 0.000 0.450 199 S N -1.158 114.575 115.700 0.056 0.000 2.356 199 S HA -0.272 4.198 4.470 0.000 0.000 0.223 199 S C 1.965 176.608 174.600 0.072 0.000 1.032 199 S CA 1.966 60.202 58.200 0.060 0.000 1.005 199 S CB -0.467 62.774 63.200 0.068 0.000 0.867 199 S HN 0.806 nan 8.310 nan 0.000 0.449 200 H N 1.475 120.550 119.070 0.009 0.000 2.319 200 H HA 0.059 4.615 4.556 0.000 0.000 0.299 200 H C 1.884 177.220 175.328 0.014 0.000 1.092 200 H CA 1.544 57.595 56.048 0.005 0.000 1.302 200 H CB -0.433 29.323 29.762 -0.010 0.000 1.373 200 H HN 0.247 nan 8.280 nan 0.000 0.497 201 L N -0.337 120.890 121.223 0.006 0.000 2.083 201 L HA -0.190 4.150 4.340 0.000 0.000 0.209 201 L C 2.495 179.363 176.870 -0.003 0.000 1.083 201 L CA 1.056 55.892 54.840 -0.008 0.000 0.752 201 L CB -0.419 41.665 42.059 0.043 0.000 0.899 201 L HN 0.333 nan 8.230 nan 0.000 0.433 202 L N -1.128 120.091 121.223 -0.006 0.000 2.056 202 L HA -0.190 4.150 4.340 0.000 0.000 0.207 202 L C 2.520 179.384 176.870 -0.010 0.000 1.078 202 L CA 0.816 55.660 54.840 0.007 0.000 0.749 202 L CB -0.475 41.589 42.059 0.009 0.000 0.901 202 L HN 0.050 nan 8.230 nan 0.000 0.433 203 V N -0.010 119.872 119.914 -0.053 0.000 2.343 203 V HA -0.211 3.909 4.120 0.000 0.000 0.247 203 V C 2.210 178.256 176.094 -0.080 0.000 1.051 203 V CA 1.792 64.052 62.300 -0.066 0.000 1.036 203 V CB -0.317 31.455 31.823 -0.085 0.000 0.654 203 V HN 0.481 nan 8.190 nan 0.000 0.451 204 V N -2.285 117.539 119.914 -0.150 0.000 3.630 204 V HA 0.178 4.298 4.120 0.000 0.000 0.273 204 V C 0.850 177.018 176.094 0.124 0.000 1.248 204 V CA 0.080 62.344 62.300 -0.060 0.000 1.170 204 V CB -0.670 31.043 31.823 -0.184 0.000 0.899 204 V HN 0.374 nan 8.190 nan 0.000 0.457 205 E N 2.504 122.759 120.200 0.092 0.000 2.415 205 E HA 0.246 4.596 4.350 0.000 0.000 0.263 205 E C -2.143 174.487 176.600 0.051 0.000 0.995 205 E CA -1.305 55.146 56.400 0.085 0.000 0.915 205 E CB 0.890 30.628 29.700 0.063 0.000 0.951 205 E HN 0.416 nan 8.360 nan 0.000 0.449 206 P HA 0.028 nan 4.420 nan 0.000 0.272 206 P C -0.009 177.295 177.300 0.006 0.000 1.230 206 P CA -0.070 63.035 63.100 0.009 0.000 0.788 206 P CB 0.644 32.324 31.700 -0.033 0.000 0.949 207 E N 1.316 121.529 120.200 0.021 0.000 2.391 207 E HA 0.098 4.449 4.350 0.000 0.000 0.255 207 E C 0.111 176.727 176.600 0.027 0.000 1.187 207 E CA -0.241 56.177 56.400 0.031 0.000 0.941 207 E CB 0.380 30.109 29.700 0.049 0.000 1.010 207 E HN 0.318 nan 8.360 nan 0.000 0.458 208 K N 0.623 121.048 120.400 0.043 0.000 2.559 208 K HA -0.029 4.291 4.320 0.000 0.000 0.279 208 K C 0.011 176.618 176.600 0.011 0.000 0.967 208 K CA 0.039 56.325 56.287 -0.002 0.000 1.000 208 K CB 0.173 32.695 32.500 0.036 0.000 0.890 208 K HN 0.152 nan 8.250 nan 0.000 0.501 209 L N 3.476 124.613 121.223 -0.143 0.000 2.307 209 L HA 0.335 4.675 4.340 0.000 0.000 0.284 209 L C -1.553 175.154 176.870 -0.271 0.000 1.023 209 L CA -0.333 54.457 54.840 -0.084 0.000 0.810 209 L CB 0.701 42.726 42.059 -0.056 0.000 1.231 209 L HN 0.379 nan 8.230 nan 0.000 0.423 210 Y N 3.444 123.752 120.300 0.013 0.000 2.364 210 Y HA 0.535 5.085 4.550 0.000 0.000 0.340 210 Y C 0.925 176.836 175.900 0.019 0.000 0.975 210 Y CA -0.362 57.747 58.100 0.016 0.000 1.089 210 Y CB 2.108 40.573 38.460 0.008 0.000 1.192 210 Y HN 0.716 nan 8.280 nan 0.000 0.454 211 A N 2.748 125.642 122.820 0.124 0.000 2.168 211 A HA 0.007 4.327 4.320 0.000 0.000 0.215 211 A C 1.005 178.638 177.584 0.082 0.000 1.152 211 A CA 1.447 53.533 52.037 0.081 0.000 0.716 211 A CB -0.202 18.830 19.000 0.054 0.000 0.794 211 A HN 0.887 nan 8.150 nan 0.000 0.465 212 M N -1.109 118.561 119.600 0.117 0.000 2.319 212 M HA 0.322 4.802 4.480 0.000 0.000 0.213 212 M C -1.606 174.729 176.300 0.058 0.000 1.322 212 M CA -0.661 54.683 55.300 0.074 0.000 1.877 212 M CB 0.228 32.866 32.600 0.063 0.000 1.118 212 M HN 0.078 nan 8.290 nan 0.000 0.907 224 A N 1.832 124.627 122.820 -0.041 0.000 2.200 224 A HA -0.193 4.127 4.320 0.000 0.000 0.210 224 A C 1.844 179.381 177.584 -0.077 0.000 1.266 224 A CA 2.969 54.969 52.037 -0.061 0.000 0.839 224 A CB -1.356 17.610 19.000 -0.055 0.000 0.813 224 A HN 0.401 nan 8.150 nan 0.000 0.520 225 V N -0.043 119.836 119.914 -0.058 0.000 2.370 225 V HA -0.317 3.803 4.120 0.000 0.000 0.252 225 V C 2.966 179.053 176.094 -0.010 0.000 1.068 225 V CA 2.520 64.805 62.300 -0.025 0.000 1.061 225 V CB -1.685 30.126 31.823 -0.019 0.000 0.656 225 V HN 0.775 nan 8.190 nan 0.000 0.455 226 A N -0.280 122.523 122.820 -0.029 0.000 1.902 226 A HA -0.211 4.109 4.320 0.000 0.000 0.217 226 A C 2.409 179.954 177.584 -0.065 0.000 1.181 226 A CA 2.422 54.440 52.037 -0.032 0.000 0.623 226 A CB -0.942 18.039 19.000 -0.032 0.000 0.818 226 A HN 0.504 nan 8.150 nan 0.000 0.443 227 T N 0.494 115.000 114.554 -0.080 0.000 2.746 227 T HA -0.073 4.277 4.350 0.000 0.000 0.267 227 T C 1.799 176.390 174.700 -0.182 0.000 1.039 227 T CA 1.400 63.443 62.100 -0.095 0.000 1.142 227 T CB -0.353 68.468 68.868 -0.077 0.000 0.866 227 T HN 0.358 nan 8.240 nan 0.000 0.444 228 L N 0.370 121.428 121.223 -0.274 0.000 2.083 228 L HA -0.109 4.231 4.340 0.000 0.000 0.209 228 L C 2.853 179.238 176.870 -0.809 0.000 1.083 228 L CA 0.903 55.390 54.840 -0.589 0.000 0.752 228 L CB -0.648 41.040 42.059 -0.618 0.000 0.899 228 L HN 0.401 nan 8.230 nan 0.000 0.433 229 C N -0.166 118.887 119.300 -0.412 0.000 2.429 229 C HA -0.164 4.296 4.460 0.000 0.000 0.277 229 C C 2.360 177.125 174.990 -0.375 0.000 1.262 229 C CA 0.727 59.519 59.018 -0.377 0.000 1.733 229 C CB -0.744 27.034 27.740 0.063 0.000 2.010 229 C HN 0.533 nan 8.230 nan 0.000 0.483 230 D N 0.386 120.683 120.400 -0.171 0.000 2.117 230 D HA -0.089 4.551 4.640 0.000 0.000 0.198 230 D C 1.913 178.168 176.300 -0.074 0.000 0.982 230 D CA 0.649 54.637 54.000 -0.020 0.000 0.828 230 D CB -0.340 40.485 40.800 0.043 0.000 0.967 230 D HN 0.265 nan 8.370 nan 0.000 0.464 231 L N -0.223 120.926 121.223 -0.124 0.000 2.017 231 L HA -0.093 4.247 4.340 0.000 0.000 0.208 231 L C 1.960 178.869 176.870 0.065 0.000 1.073 231 L CA 1.599 56.423 54.840 -0.027 0.000 0.745 231 L CB -0.662 41.391 42.059 -0.010 0.000 0.894 231 L HN 0.122 nan 8.230 nan 0.000 0.432 232 F N -0.511 119.241 119.950 -0.330 0.000 2.171 232 F HA -0.270 4.257 4.527 0.000 0.000 0.300 232 F C 2.347 177.906 175.800 -0.401 0.000 1.090 232 F CA 0.862 58.615 58.000 -0.411 0.000 1.293 232 F CB -0.337 38.203 39.000 -0.767 0.000 1.013 232 F HN 0.285 nan 8.300 nan 0.000 0.486 233 D N 0.351 120.585 120.400 -0.276 0.000 2.097 233 D HA -0.160 4.480 4.640 0.000 0.000 0.195 233 D C 2.226 178.482 176.300 -0.074 0.000 0.989 233 D CA 1.273 55.185 54.000 -0.146 0.000 0.827 233 D CB 0.008 40.798 40.800 -0.017 0.000 0.966 233 D HN 0.047 nan 8.370 nan 0.000 0.456 234 R N 0.098 120.565 120.500 -0.055 0.000 2.115 234 R HA -0.060 4.280 4.340 0.000 0.000 0.230 234 R C 2.248 178.538 176.300 -0.015 0.000 1.111 234 R CA 1.071 57.149 56.100 -0.036 0.000 0.976 234 R CB -0.170 30.118 30.300 -0.020 0.000 0.870 234 R HN 0.415 nan 8.270 nan 0.000 0.445 235 E N 0.595 120.796 120.200 0.001 0.000 2.150 235 E HA -0.151 4.199 4.350 0.000 0.000 0.193 235 E C 2.008 178.608 176.600 0.000 0.000 0.985 235 E CA 0.887 57.287 56.400 -0.001 0.000 0.814 235 E CB -0.051 29.650 29.700 0.002 0.000 0.752 235 E HN 0.349 nan 8.360 nan 0.000 0.466 236 I N 0.672 121.239 120.570 -0.005 0.000 2.179 236 I HA -0.254 3.916 4.170 0.000 0.000 0.242 236 I C 2.380 178.490 176.117 -0.011 0.000 1.088 236 I CA 0.776 62.065 61.300 -0.018 0.000 1.357 236 I CB -0.249 37.667 38.000 -0.140 0.000 1.051 236 I HN -0.020 nan 8.210 nan 0.000 0.409 237 V N 0.542 120.443 119.914 -0.021 0.000 2.332 237 V HA -0.260 3.860 4.120 0.000 0.000 0.248 237 V C 2.439 178.546 176.094 0.021 0.000 1.055 237 V CA 1.676 63.972 62.300 -0.008 0.000 1.038 237 V CB -0.487 31.324 31.823 -0.019 0.000 0.651 237 V HN 0.254 nan 8.190 nan 0.000 0.450 238 V N -0.319 119.606 119.914 0.019 0.000 2.427 238 V HA -0.248 3.872 4.120 0.000 0.000 0.248 238 V C 2.530 178.672 176.094 0.080 0.000 1.051 238 V CA 2.504 64.826 62.300 0.036 0.000 1.048 238 V CB -0.924 30.902 31.823 0.006 0.000 0.666 238 V HN 0.615 nan 8.190 nan 0.000 0.456 239 T N 0.208 114.801 114.554 0.065 0.000 2.821 239 T HA -0.077 4.273 4.350 0.000 0.000 0.267 239 T C 1.806 176.645 174.700 0.231 0.000 1.046 239 T CA 1.505 63.691 62.100 0.143 0.000 1.139 239 T CB -0.222 68.707 68.868 0.102 0.000 0.871 239 T HN 0.350 nan 8.240 nan 0.000 0.454 240 I N 1.749 122.390 120.570 0.119 0.000 2.202 240 I HA -0.185 3.985 4.170 0.000 0.000 0.242 240 I C 2.823 178.974 176.117 0.058 0.000 1.091 240 I CA 1.442 62.787 61.300 0.075 0.000 1.368 240 I CB -0.418 37.614 38.000 0.054 0.000 1.058 240 I HN 0.321 nan 8.210 nan 0.000 0.410 241 S N 0.086 115.833 115.700 0.080 0.000 2.402 241 S HA -0.247 4.223 4.470 0.000 0.000 0.229 241 S C 1.790 176.434 174.600 0.073 0.000 1.021 241 S CA 0.645 58.884 58.200 0.066 0.000 0.974 241 S CB -1.016 62.224 63.200 0.066 0.000 0.800 241 S HN 0.662 nan 8.310 nan 0.000 0.484 242 W N 2.849 124.103 121.300 -0.078 0.000 2.355 242 W HA 0.014 4.674 4.660 0.000 0.000 0.309 242 W C 2.478 178.902 176.519 -0.159 0.000 1.206 242 W CA 1.528 58.813 57.345 -0.100 0.000 1.284 242 W CB -0.762 28.639 29.460 -0.098 0.000 1.145 242 W HN 0.340 nan 8.180 nan 0.000 0.502 243 A N 0.870 123.440 122.820 -0.416 0.000 1.902 243 A HA -0.233 4.087 4.320 0.000 0.000 0.217 243 A C 1.939 179.052 177.584 -0.785 0.000 1.181 243 A CA 2.142 53.545 52.037 -1.058 0.000 0.623 243 A CB -0.837 17.477 19.000 -1.143 0.000 0.818 243 A HN 0.419 nan 8.150 nan 0.000 0.443 244 K N 0.112 120.326 120.400 -0.309 0.000 2.281 244 K HA -0.059 4.261 4.320 0.000 0.000 0.203 244 K C 1.856 178.453 176.600 -0.006 0.000 1.046 244 K CA 1.379 57.681 56.287 0.026 0.000 0.938 244 K CB -0.127 32.415 32.500 0.069 0.000 0.737 244 K HN 0.398 nan 8.250 nan 0.000 0.458 245 S N 0.623 116.255 115.700 -0.113 0.000 2.527 245 S HA 0.118 4.588 4.470 0.000 0.000 0.222 245 S C 0.658 175.278 174.600 0.034 0.000 0.985 245 S CA 0.081 58.269 58.200 -0.020 0.000 0.921 245 S CB 0.040 63.212 63.200 -0.047 0.000 0.772 245 S HN 0.163 nan 8.310 nan 0.000 0.529 246 I N 3.494 123.957 120.570 -0.179 0.000 2.452 246 I HA 0.146 4.316 4.170 0.000 0.000 0.287 246 I C -2.550 173.550 176.117 -0.028 0.000 1.079 246 I CA -2.339 58.876 61.300 -0.142 0.000 1.387 246 I CB 0.727 38.503 38.000 -0.373 0.000 1.404 246 I HN -0.132 nan 8.210 nan 0.000 0.522 247 P HA 0.080 nan 4.420 nan 0.000 0.265 247 P C 0.746 178.028 177.300 -0.030 0.000 1.222 247 P CA 0.586 63.632 63.100 -0.090 0.000 0.767 247 P CB 0.597 32.194 31.700 -0.172 0.000 0.801 248 G N 2.748 111.544 108.800 -0.007 0.000 2.352 248 G HA2 -0.319 3.641 3.960 0.000 0.000 0.204 248 G HA3 -0.319 3.641 3.960 0.000 0.000 0.204 248 G C 0.722 175.641 174.900 0.032 0.000 1.004 248 G CA 0.017 45.119 45.100 0.005 0.000 0.648 248 G HN 0.473 nan 8.290 nan 0.000 0.491 249 F N 2.546 122.443 119.950 -0.087 0.000 2.149 249 F HA 0.259 4.786 4.527 0.000 0.000 0.294 249 F C 2.521 178.285 175.800 -0.060 0.000 1.095 249 F CA 2.220 60.170 58.000 -0.083 0.000 1.276 249 F CB 0.015 38.935 39.000 -0.133 0.000 1.023 249 F HN 0.120 nan 8.300 nan 0.000 0.480 250 S N -0.267 115.484 115.700 0.084 0.000 2.507 250 S HA -0.130 4.340 4.470 0.000 0.000 0.235 250 S C 1.949 176.498 174.600 -0.085 0.000 0.988 250 S CA 1.043 59.241 58.200 -0.003 0.000 0.944 250 S CB -0.613 62.627 63.200 0.066 0.000 0.762 250 S HN 0.561 nan 8.310 nan 0.000 0.526 251 S N 0.657 116.304 115.700 -0.088 0.000 2.562 251 S HA 0.228 4.698 4.470 0.000 0.000 0.221 251 S C 0.552 175.079 174.600 -0.121 0.000 0.975 251 S CA -0.157 57.993 58.200 -0.083 0.000 0.918 251 S CB -0.373 62.793 63.200 -0.057 0.000 0.772 251 S HN 0.312 nan 8.310 nan 0.000 0.531 252 L N 3.052 124.151 121.223 -0.206 0.000 2.452 252 L HA 0.278 4.618 4.340 0.000 0.000 0.267 252 L C 1.000 177.750 176.870 -0.200 0.000 1.188 252 L CA -0.583 54.119 54.840 -0.230 0.000 0.821 252 L CB 0.599 42.426 42.059 -0.386 0.000 1.102 252 L HN 0.338 nan 8.230 nan 0.000 0.470 253 S N 1.631 117.245 115.700 -0.143 0.000 2.576 253 S HA 0.016 4.486 4.470 0.000 0.000 0.272 253 S C 1.110 175.635 174.600 -0.124 0.000 1.352 253 S CA -0.518 57.619 58.200 -0.105 0.000 1.021 253 S CB 0.705 63.864 63.200 -0.070 0.000 0.887 253 S HN 0.696 nan 8.310 nan 0.000 0.542 254 L N 1.884 123.057 121.223 -0.084 0.000 2.042 254 L HA -0.167 4.173 4.340 0.000 0.000 0.210 254 L C 2.861 179.698 176.870 -0.054 0.000 1.076 254 L CA 2.177 56.978 54.840 -0.066 0.000 0.749 254 L CB -0.834 41.205 42.059 -0.033 0.000 0.893 254 L HN 1.059 nan 8.230 nan 0.000 0.432 255 S N -1.341 114.334 115.700 -0.042 0.000 2.383 255 S HA -0.213 4.257 4.470 0.000 0.000 0.227 255 S C 1.581 176.167 174.600 -0.023 0.000 1.026 255 S CA 1.363 59.549 58.200 -0.024 0.000 0.981 255 S CB -0.436 62.755 63.200 -0.016 0.000 0.818 255 S HN 0.449 nan 8.310 nan 0.000 0.472 256 D N 1.421 121.788 120.400 -0.054 0.000 2.183 256 D HA -0.007 4.633 4.640 0.000 0.000 0.203 256 D C 2.315 178.559 176.300 -0.095 0.000 0.969 256 D CA 0.970 54.935 54.000 -0.059 0.000 0.842 256 D CB -0.409 40.339 40.800 -0.087 0.000 0.957 256 D HN 0.603 nan 8.370 nan 0.000 0.484 257 Q N -0.391 119.291 119.800 -0.196 0.000 2.084 257 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 257 Q C 2.260 178.324 176.000 0.106 0.000 0.978 257 Q CA 1.062 56.706 55.803 -0.265 0.000 0.844 257 Q CB -0.056 28.484 28.738 -0.330 0.000 0.898 257 Q HN 0.340 nan 8.270 nan 0.000 0.426 258 M N -0.277 119.363 119.600 0.068 0.000 2.099 258 M HA -0.160 4.320 4.480 0.000 0.000 0.262 258 M C 2.352 178.724 176.300 0.119 0.000 1.067 258 M CA 1.158 56.518 55.300 0.100 0.000 1.124 258 M CB -0.135 32.493 32.600 0.048 0.000 1.353 258 M HN 0.068 nan 8.290 nan 0.000 0.410 259 S N 0.278 116.034 115.700 0.094 0.000 2.359 259 S HA -0.130 4.340 4.470 0.000 0.000 0.224 259 S C 1.958 176.657 174.600 0.165 0.000 1.035 259 S CA 1.408 59.684 58.200 0.127 0.000 1.018 259 S CB -0.427 62.847 63.200 0.124 0.000 0.876 259 S HN 0.246 nan 8.310 nan 0.000 0.448 260 V N 1.943 121.960 119.914 0.171 0.000 2.261 260 V HA -0.153 3.967 4.120 0.000 0.000 0.246 260 V C 2.202 178.458 176.094 0.269 0.000 1.047 260 V CA 1.570 64.003 62.300 0.221 0.000 1.015 260 V CB -0.685 31.314 31.823 0.293 0.000 0.642 260 V HN 0.404 nan 8.190 nan 0.000 0.446 261 L N -0.556 120.855 121.223 0.313 0.000 2.083 261 L HA -0.244 4.096 4.340 0.000 0.000 0.209 261 L C 2.675 179.760 176.870 0.359 0.000 1.083 261 L CA 1.603 56.627 54.840 0.307 0.000 0.752 261 L CB -0.523 41.698 42.059 0.270 0.000 0.899 261 L HN 0.395 nan 8.230 nan 0.000 0.433 262 Q N -0.766 119.211 119.800 0.296 0.000 2.224 262 Q HA -0.154 4.186 4.340 0.000 0.000 0.203 262 Q C 2.270 178.513 176.000 0.404 0.000 0.970 262 Q CA 1.697 57.710 55.803 0.351 0.000 0.865 262 Q CB -0.012 28.849 28.738 0.205 0.000 0.922 262 Q HN 0.600 nan 8.270 nan 0.000 0.445 263 S N -0.864 114.998 115.700 0.269 0.000 2.492 263 S HA 0.006 4.476 4.470 0.000 0.000 0.218 263 S C 1.663 176.307 174.600 0.073 0.000 1.016 263 S CA 0.399 58.694 58.200 0.158 0.000 0.916 263 S CB 0.374 63.648 63.200 0.124 0.000 0.791 263 S HN 0.270 nan 8.310 nan 0.000 0.513 264 V N -1.581 118.408 119.914 0.125 0.000 3.477 264 V HA 0.334 4.454 4.120 0.000 0.000 0.297 264 V C 2.028 178.142 176.094 0.034 0.000 1.433 264 V CA -0.258 62.069 62.300 0.045 0.000 1.052 264 V CB -1.050 30.832 31.823 0.098 0.000 0.895 264 V HN 0.690 nan 8.190 nan 0.000 0.438 265 W N 0.514 121.846 121.300 0.053 0.000 2.321 265 W HA -0.246 4.414 4.660 0.000 0.000 0.306 265 W C 1.809 178.315 176.519 -0.022 0.000 1.217 265 W CA 1.712 59.074 57.345 0.028 0.000 1.257 265 W CB -1.003 28.487 29.460 0.051 0.000 1.145 265 W HN 0.409 nan 8.180 nan 0.000 0.509 266 M N 1.937 120.987 119.600 -0.916 0.000 2.229 266 M HA -0.104 4.376 4.480 0.000 0.000 0.264 266 M C 2.051 178.119 176.300 -0.387 0.000 1.063 266 M CA 1.915 56.706 55.300 -0.848 0.000 1.114 266 M CB -0.670 31.280 32.600 -1.082 0.000 1.387 266 M HN 0.049 nan 8.290 nan 0.000 0.420 267 E N -1.144 118.890 120.200 -0.276 0.000 2.106 267 E HA -0.154 4.196 4.350 0.000 0.000 0.192 267 E C 1.955 178.470 176.600 -0.141 0.000 0.984 267 E CA 1.472 57.773 56.400 -0.165 0.000 0.806 267 E CB -0.229 29.406 29.700 -0.108 0.000 0.750 267 E HN 0.355 nan 8.360 nan 0.000 0.458 268 V N 1.737 121.576 119.914 -0.125 0.000 2.295 268 V HA -0.259 3.861 4.120 0.000 0.000 0.246 268 V C 2.317 178.299 176.094 -0.187 0.000 1.049 268 V CA 1.444 63.643 62.300 -0.168 0.000 1.024 268 V CB -0.435 31.288 31.823 -0.166 0.000 0.648 268 V HN 0.290 nan 8.190 nan 0.000 0.447 269 L N -0.505 120.619 121.223 -0.165 0.000 2.046 269 L HA -0.144 4.197 4.340 0.000 0.000 0.208 269 L C 2.515 179.258 176.870 -0.211 0.000 1.077 269 L CA 1.261 55.979 54.840 -0.203 0.000 0.747 269 L CB -0.750 41.146 42.059 -0.272 0.000 0.896 269 L HN 0.222 nan 8.230 nan 0.000 0.432 270 V N 0.048 119.840 119.914 -0.203 0.000 2.343 270 V HA -0.284 3.836 4.120 0.000 0.000 0.247 270 V C 2.421 178.450 176.094 -0.109 0.000 1.051 270 V CA 1.509 63.719 62.300 -0.150 0.000 1.036 270 V CB -0.401 31.348 31.823 -0.124 0.000 0.654 270 V HN 0.309 nan 8.190 nan 0.000 0.451 271 L N 1.228 122.400 121.223 -0.085 0.000 2.131 271 L HA -0.024 4.316 4.340 0.000 0.000 0.210 271 L C 2.275 179.173 176.870 0.047 0.000 1.092 271 L CA 2.219 57.054 54.840 -0.007 0.000 0.759 271 L CB -1.123 40.934 42.059 -0.003 0.000 0.903 271 L HN 0.279 nan 8.230 nan 0.000 0.435 272 G N -1.518 107.269 108.800 -0.021 0.000 2.408 272 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 272 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 272 G C 1.500 176.320 174.900 -0.133 0.000 1.150 272 G CA 0.890 45.964 45.100 -0.043 0.000 0.776 272 G HN 0.308 nan 8.290 nan 0.000 0.542 273 V N 1.383 121.206 119.914 -0.153 0.000 2.427 273 V HA -0.071 4.049 4.120 0.000 0.000 0.248 273 V C 3.267 179.220 176.094 -0.235 0.000 1.051 273 V CA 1.866 64.030 62.300 -0.227 0.000 1.048 273 V CB -0.608 31.040 31.823 -0.291 0.000 0.666 273 V HN 0.459 nan 8.190 nan 0.000 0.456 274 A N -0.117 122.599 122.820 -0.175 0.000 1.873 274 A HA -0.277 4.043 4.320 0.000 0.000 0.215 274 A C 2.195 179.674 177.584 -0.175 0.000 1.186 274 A CA 2.055 54.002 52.037 -0.151 0.000 0.616 274 A CB -0.545 18.401 19.000 -0.091 0.000 0.823 274 A HN 0.541 nan 8.150 nan 0.000 0.442 275 Q N 0.116 119.782 119.800 -0.222 0.000 2.096 275 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 275 Q C 2.078 177.885 176.000 -0.322 0.000 0.982 275 Q CA 2.025 57.597 55.803 -0.385 0.000 0.850 275 Q CB -0.330 27.882 28.738 -0.876 0.000 0.901 275 Q HN 0.633 nan 8.270 nan 0.000 0.422 276 R N -0.667 119.669 120.500 -0.274 0.000 2.189 276 R HA 0.050 4.390 4.340 0.000 0.000 0.218 276 R C 1.945 178.134 176.300 -0.184 0.000 1.074 276 R CA 1.179 57.146 56.100 -0.222 0.000 0.991 276 R CB 0.099 30.278 30.300 -0.202 0.000 0.883 276 R HN 0.198 nan 8.270 nan 0.000 0.457 277 S N 0.755 116.343 115.700 -0.186 0.000 2.528 277 S HA 0.097 4.567 4.470 0.000 0.000 0.219 277 S C 1.775 176.302 174.600 -0.121 0.000 0.985 277 S CA 0.084 58.191 58.200 -0.154 0.000 0.914 277 S CB 0.111 63.206 63.200 -0.175 0.000 0.776 277 S HN 0.199 nan 8.310 nan 0.000 0.526 278 L N 2.009 123.155 121.223 -0.128 0.000 2.051 278 L HA -0.125 4.215 4.340 0.000 0.000 0.214 278 L C -0.501 176.322 176.870 -0.078 0.000 1.076 278 L CA 1.377 56.156 54.840 -0.101 0.000 0.758 278 L CB -1.739 40.253 42.059 -0.113 0.000 0.890 278 L HN 0.270 nan 8.230 nan 0.000 0.433 279 P HA 0.005 nan 4.420 nan 0.000 0.245 279 P C 0.422 177.691 177.300 -0.050 0.000 1.212 279 P CA 0.753 63.817 63.100 -0.059 0.000 0.774 279 P CB 0.220 31.883 31.700 -0.060 0.000 0.999 280 L N -0.377 120.812 121.223 -0.057 0.000 2.400 280 L HA 0.453 4.793 4.340 0.000 0.000 0.264 280 L C 0.525 177.371 176.870 -0.040 0.000 1.061 280 L CA -0.901 53.911 54.840 -0.046 0.000 0.799 280 L CB 0.834 42.861 42.059 -0.053 0.000 1.240 280 L HN -0.169 nan 8.230 nan 0.000 0.461 281 Q N 0.444 120.226 119.800 -0.030 0.000 2.327 281 Q HA 0.192 4.532 4.340 0.000 0.000 0.270 281 Q C -1.142 174.846 176.000 -0.020 0.000 1.022 281 Q CA -0.407 55.382 55.803 -0.024 0.000 0.773 281 Q CB 1.057 29.784 28.738 -0.017 0.000 1.251 281 Q HN 0.598 nan 8.270 nan 0.000 0.457 282 D N 2.093 122.480 120.400 -0.021 0.000 2.983 282 D HA -0.190 4.450 4.640 0.000 0.000 0.225 282 D C -1.021 175.272 176.300 -0.012 0.000 1.174 282 D CA 1.461 55.452 54.000 -0.015 0.000 0.831 282 D CB -0.429 40.367 40.800 -0.007 0.000 1.104 282 D HN 0.687 nan 8.370 nan 0.000 0.421 283 E N -0.671 119.514 120.200 -0.025 0.000 2.312 283 E HA 0.661 5.011 4.350 0.000 0.000 0.267 283 E C -0.178 176.384 176.600 -0.063 0.000 0.894 283 E CA -0.909 55.477 56.400 -0.023 0.000 0.773 283 E CB 1.978 31.668 29.700 -0.018 0.000 1.241 283 E HN -0.014 nan 8.360 nan 0.000 0.432 284 L N 1.474 122.655 121.223 -0.069 0.000 2.319 284 L HA 0.495 4.835 4.340 0.000 0.000 0.281 284 L C -0.425 176.303 176.870 -0.236 0.000 1.005 284 L CA -0.811 53.895 54.840 -0.224 0.000 0.828 284 L CB 1.646 43.509 42.059 -0.327 0.000 1.227 284 L HN 0.571 nan 8.230 nan 0.000 0.415 285 A N 3.106 125.767 122.820 -0.265 0.000 2.923 285 A HA 0.354 4.674 4.320 0.000 0.000 0.306 285 A C 0.583 178.042 177.584 -0.209 0.000 1.542 285 A CA -0.284 51.652 52.037 -0.169 0.000 1.225 285 A CB -0.519 18.394 19.000 -0.146 0.000 1.147 285 A HN 0.732 nan 8.150 nan 0.000 0.542 286 F N 1.526 121.478 119.950 0.004 0.000 2.293 286 F HA 0.165 4.692 4.527 -0.000 0.000 0.300 286 F C 1.514 177.316 175.800 0.004 0.000 1.086 286 F CA 1.749 59.778 58.000 0.047 0.000 1.375 286 F CB 0.180 39.237 39.000 0.096 0.000 1.045 286 F HN 0.569 nan 8.300 nan 0.000 0.516 287 A N -1.190 121.690 122.820 0.101 0.000 2.610 287 A HA 0.509 4.829 4.320 0.000 0.000 0.291 287 A C 0.544 178.053 177.584 -0.124 0.000 1.086 287 A CA -0.617 51.400 52.037 -0.033 0.000 0.677 287 A CB 0.600 19.603 19.000 0.006 0.000 1.278 287 A HN -0.072 nan 8.150 nan 0.000 0.414 288 E N 0.629 120.639 120.200 -0.317 0.000 2.097 288 E HA -0.178 4.172 4.350 0.000 0.000 0.196 288 E C 0.562 177.080 176.600 -0.138 0.000 1.000 288 E CA 2.233 58.436 56.400 -0.330 0.000 0.804 288 E CB -0.019 29.243 29.700 -0.731 0.000 0.740 288 E HN 0.704 nan 8.360 nan 0.000 0.454 289 D N -0.588 119.766 120.400 -0.077 0.000 2.587 289 D HA 0.120 4.760 4.640 0.000 0.000 0.233 289 D C -0.419 175.912 176.300 0.052 0.000 1.213 289 D CA -0.269 53.765 54.000 0.056 0.000 0.827 289 D CB 0.012 40.915 40.800 0.172 0.000 1.006 289 D HN 0.023 nan 8.370 nan 0.000 0.490 290 L N 0.211 121.461 121.223 0.046 0.000 2.564 290 L HA 0.333 4.673 4.340 0.000 0.000 0.259 290 L C -1.901 175.051 176.870 0.137 0.000 1.101 290 L CA -0.637 54.255 54.840 0.087 0.000 0.900 290 L CB 1.457 43.575 42.059 0.098 0.000 1.110 290 L HN -0.122 nan 8.230 nan 0.000 0.468 291 V N 4.594 124.569 119.914 0.102 0.000 2.513 291 V HA 0.681 4.801 4.120 0.000 0.000 0.299 291 V C -0.126 176.041 176.094 0.121 0.000 1.035 291 V CA -0.524 61.838 62.300 0.103 0.000 0.889 291 V CB 1.967 33.812 31.823 0.037 0.000 0.988 291 V HN 0.546 nan 8.190 nan 0.000 0.440 292 L N 3.474 124.793 121.223 0.159 0.000 2.424 292 L HA 0.641 4.981 4.340 0.000 0.000 0.258 292 L C -1.085 175.850 176.870 0.108 0.000 0.995 292 L CA -0.818 54.107 54.840 0.142 0.000 0.821 292 L CB 2.556 44.735 42.059 0.201 0.000 1.383 292 L HN 0.750 nan 8.230 nan 0.000 0.410 293 D N -0.687 119.756 120.400 0.072 0.000 2.487 293 D HA 0.210 4.850 4.640 0.000 0.000 0.262 293 D C 0.556 176.889 176.300 0.054 0.000 1.130 293 D CA -0.631 53.397 54.000 0.048 0.000 1.038 293 D CB 0.789 41.605 40.800 0.028 0.000 1.142 293 D HN 0.523 nan 8.370 nan 0.000 0.575 294 E N -0.221 120.001 120.200 0.037 0.000 2.049 294 E HA -0.281 4.069 4.350 0.000 0.000 0.198 294 E C 1.550 178.166 176.600 0.028 0.000 1.007 294 E CA 1.482 57.902 56.400 0.033 0.000 0.809 294 E CB -0.016 29.695 29.700 0.019 0.000 0.749 294 E HN 0.666 nan 8.360 nan 0.000 0.450 295 E N -0.025 120.188 120.200 0.021 0.000 2.153 295 E HA -0.139 4.211 4.350 0.000 0.000 0.194 295 E C 2.117 178.728 176.600 0.018 0.000 0.988 295 E CA 1.011 57.420 56.400 0.016 0.000 0.811 295 E CB -0.112 29.595 29.700 0.012 0.000 0.746 295 E HN 0.278 nan 8.360 nan 0.000 0.466 296 G N 0.413 109.230 108.800 0.029 0.000 2.403 296 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 296 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 296 G C 1.605 176.523 174.900 0.029 0.000 1.154 296 G CA 0.627 45.746 45.100 0.031 0.000 0.784 296 G HN 0.372 nan 8.290 nan 0.000 0.538 297 A N 0.697 123.545 122.820 0.046 0.000 2.019 297 A HA 0.025 4.345 4.320 0.000 0.000 0.219 297 A C 2.480 180.060 177.584 -0.006 0.000 1.164 297 A CA 1.235 53.293 52.037 0.034 0.000 0.644 297 A CB -0.255 18.790 19.000 0.075 0.000 0.805 297 A HN 0.214 nan 8.150 nan 0.000 0.449 298 R N -0.148 120.353 120.500 0.000 0.000 2.096 298 R HA -0.136 4.204 4.340 0.000 0.000 0.229 298 R C 2.536 178.830 176.300 -0.010 0.000 1.134 298 R CA 1.653 57.749 56.100 -0.007 0.000 0.917 298 R CB -1.435 28.865 30.300 -0.000 0.000 0.832 298 R HN 0.490 nan 8.270 nan 0.000 0.430 299 A N 1.446 124.262 122.820 -0.006 0.000 1.892 299 A HA -0.158 4.162 4.320 0.000 0.000 0.218 299 A C 2.424 179.999 177.584 -0.016 0.000 1.188 299 A CA 2.363 54.395 52.037 -0.009 0.000 0.631 299 A CB -0.843 18.154 19.000 -0.005 0.000 0.822 299 A HN 0.450 nan 8.150 nan 0.000 0.447 300 A N -1.721 121.085 122.820 -0.023 0.000 2.032 300 A HA 0.249 4.569 4.320 0.000 0.000 0.221 300 A C 1.981 179.542 177.584 -0.039 0.000 1.165 300 A CA 1.868 53.881 52.037 -0.040 0.000 0.645 300 A CB -1.142 17.819 19.000 -0.064 0.000 0.807 300 A HN 2.214 nan 8.150 nan 0.000 0.453 301 G N -2.024 106.760 108.800 -0.027 0.000 2.288 301 G HA2 -0.145 3.815 3.960 0.000 0.000 0.205 301 G HA3 -0.145 3.815 3.960 0.000 0.000 0.205 301 G C 0.298 175.210 174.900 0.020 0.000 1.071 301 G CA 0.194 45.292 45.100 -0.005 0.000 0.788 301 G HN 0.555 nan 8.290 nan 0.000 0.491 302 L N -0.386 120.789 121.223 -0.081 0.000 2.693 302 L HA 0.419 4.759 4.340 0.000 0.000 0.235 302 L C 2.179 178.775 176.870 -0.456 0.000 1.127 302 L CA 0.368 55.019 54.840 -0.315 0.000 0.914 302 L CB -0.194 41.753 42.059 -0.187 0.000 1.193 302 L HN 0.999 nan 8.230 nan 0.000 0.502 303 G N 1.835 110.540 108.800 -0.159 0.000 2.596 303 G HA2 -0.392 3.568 3.960 0.000 0.000 0.304 303 G HA3 -0.392 3.568 3.960 0.000 0.000 0.304 303 G C 0.629 175.479 174.900 -0.084 0.000 1.189 303 G CA 0.730 45.775 45.100 -0.091 0.000 0.986 303 G HN 0.426 nan 8.290 nan 0.000 0.548 304 E N 0.840 120.995 120.200 -0.075 0.000 2.371 304 E HA 0.287 4.637 4.350 0.000 0.000 0.194 304 E C 2.665 179.245 176.600 -0.035 0.000 1.012 304 E CA 0.313 56.692 56.400 -0.036 0.000 0.860 304 E CB 0.007 29.701 29.700 -0.011 0.000 0.811 304 E HN 0.468 nan 8.360 nan 0.000 0.502 305 L N 0.825 121.998 121.223 -0.083 0.000 2.089 305 L HA -0.226 4.114 4.340 0.000 0.000 0.213 305 L C 2.505 179.408 176.870 0.055 0.000 1.079 305 L CA 1.421 56.253 54.840 -0.014 0.000 0.758 305 L CB -0.988 41.048 42.059 -0.038 0.000 0.891 305 L HN 0.309 nan 8.230 nan 0.000 0.433 306 G N -0.293 108.537 108.800 0.050 0.000 2.491 306 G HA2 -0.307 3.653 3.960 0.000 0.000 0.218 306 G HA3 -0.307 3.653 3.960 0.000 0.000 0.218 306 G C 1.752 176.679 174.900 0.045 0.000 1.180 306 G CA 0.997 46.146 45.100 0.082 0.000 0.774 306 G HN 0.506 nan 8.290 nan 0.000 0.562 307 A N 0.980 123.814 122.820 0.024 0.000 1.898 307 A HA 0.314 4.634 4.320 0.000 0.000 0.216 307 A C 2.828 180.418 177.584 0.011 0.000 1.181 307 A CA 2.236 54.281 52.037 0.013 0.000 0.620 307 A CB -0.779 18.226 19.000 0.008 0.000 0.819 307 A HN 0.824 nan 8.150 nan 0.000 0.442 308 A N 0.001 122.831 122.820 0.016 0.000 1.858 308 A HA -0.077 4.243 4.320 0.000 0.000 0.216 308 A C 2.170 179.761 177.584 0.010 0.000 1.190 308 A CA 1.547 53.593 52.037 0.015 0.000 0.617 308 A CB -0.746 18.268 19.000 0.023 0.000 0.827 308 A HN 0.467 nan 8.150 nan 0.000 0.443 309 L N -0.618 120.618 121.223 0.022 0.000 2.042 309 L HA -0.218 4.122 4.340 0.000 0.000 0.210 309 L C 2.572 179.424 176.870 -0.030 0.000 1.076 309 L CA 1.223 56.061 54.840 -0.003 0.000 0.749 309 L CB -0.583 41.480 42.059 0.008 0.000 0.893 309 L HN 0.382 nan 8.230 nan 0.000 0.432 310 L N -0.901 120.310 121.223 -0.020 0.000 2.131 310 L HA -0.223 4.117 4.340 0.000 0.000 0.210 310 L C 2.686 179.542 176.870 -0.024 0.000 1.092 310 L CA 1.064 55.888 54.840 -0.028 0.000 0.759 310 L CB -0.433 41.617 42.059 -0.016 0.000 0.903 310 L HN 0.374 nan 8.230 nan 0.000 0.435 311 Q N -0.266 119.525 119.800 -0.015 0.000 2.084 311 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 311 Q C 2.372 178.361 176.000 -0.018 0.000 0.978 311 Q CA 1.351 57.146 55.803 -0.013 0.000 0.844 311 Q CB -0.086 28.647 28.738 -0.008 0.000 0.898 311 Q HN 0.517 nan 8.270 nan 0.000 0.426 312 L N 0.198 121.408 121.223 -0.022 0.000 2.027 312 L HA -0.176 4.164 4.340 0.000 0.000 0.206 312 L C 2.242 179.092 176.870 -0.033 0.000 1.074 312 L CA 1.022 55.846 54.840 -0.027 0.000 0.745 312 L CB -0.256 41.784 42.059 -0.032 0.000 0.898 312 L HN 0.126 nan 8.230 nan 0.000 0.433 313 V N 0.241 120.127 119.914 -0.046 0.000 2.287 313 V HA -0.333 3.787 4.120 0.000 0.000 0.248 313 V C 2.655 178.725 176.094 -0.041 0.000 1.053 313 V CA 1.983 64.250 62.300 -0.056 0.000 1.027 313 V CB -0.714 31.065 31.823 -0.072 0.000 0.646 313 V HN 0.476 nan 8.190 nan 0.000 0.447 314 R N -0.481 120.000 120.500 -0.032 0.000 2.096 314 R HA -0.180 4.161 4.340 0.000 0.000 0.235 314 R C 2.482 178.771 176.300 -0.018 0.000 1.127 314 R CA 1.553 57.639 56.100 -0.024 0.000 0.968 314 R CB -0.357 29.932 30.300 -0.018 0.000 0.861 314 R HN 0.345 nan 8.270 nan 0.000 0.440 315 R N 1.152 121.643 120.500 -0.016 0.000 2.081 315 R HA -0.059 4.281 4.340 0.000 0.000 0.235 315 R C 2.021 178.316 176.300 -0.008 0.000 1.131 315 R CA 1.292 57.386 56.100 -0.011 0.000 0.960 315 R CB -0.344 29.950 30.300 -0.010 0.000 0.856 315 R HN 0.176 nan 8.270 nan 0.000 0.436 316 L N -0.131 121.085 121.223 -0.013 0.000 2.179 316 L HA -0.072 4.269 4.340 0.000 0.000 0.208 316 L C 2.439 179.302 176.870 -0.012 0.000 1.096 316 L CA 1.113 55.948 54.840 -0.008 0.000 0.779 316 L CB -0.412 41.640 42.059 -0.012 0.000 0.922 316 L HN 0.293 nan 8.230 nan 0.000 0.443 317 Q N 0.102 119.889 119.800 -0.021 0.000 2.124 317 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 317 Q C 2.474 178.467 176.000 -0.011 0.000 0.977 317 Q CA 1.523 57.313 55.803 -0.021 0.000 0.850 317 Q CB -0.266 28.456 28.738 -0.027 0.000 0.901 317 Q HN 0.549 nan 8.270 nan 0.000 0.429 318 A N 0.884 123.699 122.820 -0.008 0.000 1.978 318 A HA -0.161 4.160 4.320 0.000 0.000 0.220 318 A C 1.962 179.547 177.584 0.003 0.000 1.170 318 A CA 1.161 53.197 52.037 -0.003 0.000 0.636 318 A CB -0.519 18.480 19.000 -0.002 0.000 0.810 318 A HN 0.302 nan 8.150 nan 0.000 0.448 319 L N -2.643 118.583 121.223 0.006 0.000 2.341 319 L HA 0.072 4.412 4.340 0.000 0.000 0.214 319 L C 0.583 177.464 176.870 0.019 0.000 1.115 319 L CA 0.283 55.132 54.840 0.015 0.000 0.820 319 L CB -0.137 41.935 42.059 0.021 0.000 0.944 319 L HN 0.393 nan 8.230 nan 0.000 0.452 320 R N 0.131 120.638 120.500 0.011 0.000 3.246 320 R HA -0.163 4.177 4.340 0.000 0.000 0.260 320 R C -0.288 176.026 176.300 0.024 0.000 1.034 320 R CA -0.040 56.066 56.100 0.011 0.000 0.691 320 R CB -2.091 28.218 30.300 0.014 0.000 1.186 320 R HN 0.069 nan 8.270 nan 0.000 0.416 321 L N 1.638 122.874 121.223 0.021 0.000 2.601 321 L HA -0.029 4.311 4.340 0.000 0.000 0.277 321 L C 0.665 177.558 176.870 0.037 0.000 1.219 321 L CA 1.245 56.109 54.840 0.039 0.000 0.915 321 L CB 0.360 42.441 42.059 0.036 0.000 1.160 321 L HN 0.163 nan 8.230 nan 0.000 0.494 322 E N 3.980 124.220 120.200 0.066 0.000 2.250 322 E HA 0.218 4.568 4.350 0.000 0.000 0.269 322 E C 0.807 177.438 176.600 0.051 0.000 1.018 322 E CA -0.456 55.982 56.400 0.064 0.000 0.873 322 E CB 0.969 30.741 29.700 0.120 0.000 1.134 322 E HN 0.613 nan 8.360 nan 0.000 0.403 323 R N 1.472 121.993 120.500 0.035 0.000 2.113 323 R HA -0.261 4.079 4.340 0.000 0.000 0.244 323 R C 1.149 177.465 176.300 0.026 0.000 1.142 323 R CA 1.813 57.944 56.100 0.051 0.000 0.953 323 R CB -0.309 30.008 30.300 0.029 0.000 0.860 323 R HN 0.412 nan 8.270 nan 0.000 0.438 324 E N 1.037 121.176 120.200 -0.101 0.000 2.085 324 E HA -0.165 4.185 4.350 0.000 0.000 0.194 324 E C 1.972 178.386 176.600 -0.310 0.000 0.994 324 E CA 1.939 58.147 56.400 -0.321 0.000 0.801 324 E CB -0.086 29.123 29.700 -0.817 0.000 0.743 324 E HN 0.587 nan 8.360 nan 0.000 0.453 325 E N -0.600 119.478 120.200 -0.203 0.000 2.106 325 E HA -0.199 4.151 4.350 0.000 0.000 0.192 325 E C 1.830 178.428 176.600 -0.003 0.000 0.984 325 E CA 0.917 57.274 56.400 -0.072 0.000 0.806 325 E CB -0.213 29.517 29.700 0.049 0.000 0.750 325 E HN 0.338 nan 8.360 nan 0.000 0.458 326 Y N 1.855 122.111 120.300 -0.073 0.000 2.133 326 Y HA -0.239 4.311 4.550 0.000 0.000 0.287 326 Y C 2.276 178.145 175.900 -0.051 0.000 1.134 326 Y CA 1.591 59.654 58.100 -0.061 0.000 1.133 326 Y CB -0.519 37.900 38.460 -0.069 0.000 0.987 326 Y HN -0.050 nan 8.280 nan 0.000 0.502 327 V N -0.832 118.923 119.914 -0.265 0.000 2.490 327 V HA -0.251 3.869 4.120 0.000 0.000 0.250 327 V C 2.217 178.207 176.094 -0.173 0.000 1.061 327 V CA 2.033 64.151 62.300 -0.303 0.000 1.064 327 V CB -1.213 30.567 31.823 -0.071 0.000 0.670 327 V HN 0.489 nan 8.190 nan 0.000 0.461 328 L N -0.882 120.265 121.223 -0.127 0.000 2.056 328 L HA -0.057 4.283 4.340 0.000 0.000 0.207 328 L C 2.564 179.401 176.870 -0.056 0.000 1.078 328 L CA 1.548 56.349 54.840 -0.064 0.000 0.749 328 L CB -0.507 41.518 42.059 -0.058 0.000 0.901 328 L HN 0.355 nan 8.230 nan 0.000 0.433 329 L N 0.154 121.323 121.223 -0.091 0.000 2.093 329 L HA -0.204 4.136 4.340 0.000 0.000 0.208 329 L C 2.513 179.322 176.870 -0.101 0.000 1.085 329 L CA 1.732 56.528 54.840 -0.074 0.000 0.755 329 L CB -0.468 41.559 42.059 -0.053 0.000 0.904 329 L HN 0.115 nan 8.230 nan 0.000 0.435 330 K N -0.866 119.404 120.400 -0.217 0.000 2.025 330 K HA -0.125 4.195 4.320 0.000 0.000 0.207 330 K C 2.020 178.659 176.600 0.065 0.000 1.049 330 K CA 1.339 57.504 56.287 -0.204 0.000 0.933 330 K CB -0.238 31.958 32.500 -0.507 0.000 0.714 330 K HN 0.373 nan 8.250 nan 0.000 0.438 331 A N 0.743 123.647 122.820 0.141 0.000 1.930 331 A HA -0.111 4.209 4.320 0.000 0.000 0.217 331 A C 1.970 179.610 177.584 0.093 0.000 1.175 331 A CA 1.009 53.162 52.037 0.193 0.000 0.627 331 A CB -0.512 18.546 19.000 0.096 0.000 0.815 331 A HN 0.295 nan 8.150 nan 0.000 0.443 332 L N -0.337 120.913 121.223 0.044 0.000 2.046 332 L HA -0.099 4.241 4.340 0.000 0.000 0.208 332 L C 2.897 179.783 176.870 0.026 0.000 1.077 332 L CA 1.885 56.740 54.840 0.024 0.000 0.747 332 L CB -1.300 40.757 42.059 -0.003 0.000 0.896 332 L HN 0.411 nan 8.230 nan 0.000 0.432 333 A N -0.943 121.890 122.820 0.023 0.000 1.902 333 A HA -0.224 4.096 4.320 0.000 0.000 0.217 333 A C 2.292 179.910 177.584 0.057 0.000 1.181 333 A CA 1.848 53.896 52.037 0.019 0.000 0.623 333 A CB -0.816 18.180 19.000 -0.007 0.000 0.818 333 A HN 0.403 nan 8.150 nan 0.000 0.443 334 L N -0.414 120.875 121.223 0.111 0.000 2.046 334 L HA -0.033 4.307 4.340 0.000 0.000 0.208 334 L C 2.498 179.440 176.870 0.121 0.000 1.077 334 L CA 2.233 57.160 54.840 0.146 0.000 0.747 334 L CB -0.435 41.740 42.059 0.194 0.000 0.896 334 L HN 0.291 nan 8.230 nan 0.000 0.432 335 A N -1.139 121.736 122.820 0.093 0.000 2.206 335 A HA -0.064 4.256 4.320 0.000 0.000 0.211 335 A C 1.742 179.360 177.584 0.056 0.000 1.158 335 A CA 1.002 53.088 52.037 0.081 0.000 0.761 335 A CB -0.731 18.308 19.000 0.064 0.000 0.801 335 A HN 0.558 nan 8.150 nan 0.000 0.473 336 N N -0.131 118.595 118.700 0.043 0.000 2.276 336 N HA 0.050 4.790 4.740 0.000 0.000 0.212 336 N C 0.307 175.831 175.510 0.024 0.000 1.127 336 N CA 0.313 53.376 53.050 0.021 0.000 0.834 336 N CB -0.253 38.233 38.487 -0.001 0.000 1.014 336 N HN 0.214 nan 8.380 nan 0.000 0.491 337 S N -0.345 115.382 115.700 0.045 0.000 2.552 337 S HA -0.026 4.444 4.470 0.000 0.000 0.289 337 S C 0.229 174.847 174.600 0.030 0.000 1.304 337 S CA 0.149 58.377 58.200 0.047 0.000 1.063 337 S CB 0.286 63.534 63.200 0.080 0.000 0.848 337 S HN 0.219 nan 8.310 nan 0.000 0.499 338 D N 2.780 123.191 120.400 0.018 0.000 2.559 338 D HA 0.110 4.751 4.640 0.000 0.000 0.234 338 D C -0.059 176.237 176.300 -0.006 0.000 1.226 338 D CA 0.030 54.032 54.000 0.002 0.000 0.830 338 D CB 0.514 41.310 40.800 -0.008 0.000 1.028 338 D HN 0.502 nan 8.370 nan 0.000 0.492 339 S N 0.772 116.481 115.700 0.014 0.000 2.537 339 S HA 0.006 4.476 4.470 0.000 0.000 0.286 339 S C 1.821 176.383 174.600 -0.062 0.000 1.299 339 S CA -0.535 57.667 58.200 0.003 0.000 1.067 339 S CB 0.999 64.248 63.200 0.083 0.000 0.864 339 S HN 0.153 nan 8.310 nan 0.000 0.494 340 V N 3.489 123.289 119.914 -0.190 0.000 2.913 340 V HA -0.025 4.095 4.120 0.000 0.000 0.260 340 V C 1.754 177.699 176.094 -0.249 0.000 1.098 340 V CA 1.279 63.437 62.300 -0.238 0.000 1.121 340 V CB -1.161 30.476 31.823 -0.309 0.000 0.714 340 V HN 0.957 nan 8.190 nan 0.000 0.487 341 H N 0.402 119.483 119.070 0.018 0.000 2.547 341 H HA 0.358 4.915 4.556 0.000 0.000 0.272 341 H C 1.041 176.377 175.328 0.012 0.000 0.989 341 H CA 0.096 56.153 56.048 0.016 0.000 1.214 341 H CB 0.021 29.797 29.762 0.024 0.000 1.389 341 H HN 0.431 nan 8.280 nan 0.000 0.577 342 I N 2.048 122.670 120.570 0.086 0.000 2.598 342 I HA -0.101 4.069 4.170 0.000 0.000 0.284 342 I C 1.263 177.398 176.117 0.030 0.000 1.140 342 I CA 0.496 61.827 61.300 0.052 0.000 1.420 342 I CB 0.918 38.938 38.000 0.033 0.000 1.387 342 I HN 0.205 nan 8.210 nan 0.000 0.553 343 E N 3.228 123.440 120.200 0.021 0.000 2.099 343 E HA -0.072 4.278 4.350 0.000 0.000 0.191 343 E C 0.230 176.829 176.600 -0.002 0.000 0.962 343 E CA 0.447 56.853 56.400 0.010 0.000 0.826 343 E CB 0.193 29.898 29.700 0.008 0.000 0.788 343 E HN 0.528 nan 8.360 nan 0.000 0.461 344 D N 0.476 120.870 120.400 -0.011 0.000 2.563 344 D HA 0.201 4.841 4.640 0.000 0.000 0.222 344 D C 0.572 176.865 176.300 -0.012 0.000 1.145 344 D CA -0.128 53.862 54.000 -0.016 0.000 1.001 344 D CB 0.675 41.458 40.800 -0.028 0.000 1.049 344 D HN 0.084 nan 8.370 nan 0.000 0.515 345 A N 3.189 126.005 122.820 -0.006 0.000 1.972 345 A HA -0.169 4.151 4.320 0.000 0.000 0.219 345 A C 1.961 179.544 177.584 -0.001 0.000 1.169 345 A CA 1.041 53.077 52.037 -0.002 0.000 0.635 345 A CB -0.078 18.921 19.000 -0.001 0.000 0.810 345 A HN 0.399 nan 8.150 nan 0.000 0.446 346 E N 0.006 120.204 120.200 -0.004 0.000 2.072 346 E HA -0.113 4.237 4.350 0.000 0.000 0.191 346 E C 2.355 178.952 176.600 -0.004 0.000 0.985 346 E CA 1.214 57.613 56.400 -0.002 0.000 0.801 346 E CB -0.646 29.052 29.700 -0.004 0.000 0.750 346 E HN 0.587 nan 8.360 nan 0.000 0.452 347 A N 1.159 123.972 122.820 -0.012 0.000 1.902 347 A HA -0.125 4.195 4.320 0.000 0.000 0.217 347 A C 2.622 180.199 177.584 -0.012 0.000 1.181 347 A CA 1.380 53.406 52.037 -0.019 0.000 0.623 347 A CB -0.663 18.316 19.000 -0.035 0.000 0.818 347 A HN 0.130 nan 8.150 nan 0.000 0.443 348 V N 0.070 119.979 119.914 -0.008 0.000 2.343 348 V HA -0.266 3.854 4.120 0.000 0.000 0.247 348 V C 2.510 178.615 176.094 0.020 0.000 1.051 348 V CA 2.290 64.595 62.300 0.009 0.000 1.036 348 V CB -0.692 31.141 31.823 0.016 0.000 0.654 348 V HN 0.791 nan 8.190 nan 0.000 0.451 349 E N -0.107 120.102 120.200 0.015 0.000 2.110 349 E HA -0.270 4.080 4.350 0.000 0.000 0.193 349 E C 2.252 178.867 176.600 0.025 0.000 0.988 349 E CA 1.334 57.747 56.400 0.021 0.000 0.804 349 E CB -0.063 29.647 29.700 0.017 0.000 0.745 349 E HN 0.702 nan 8.360 nan 0.000 0.458 350 Q N 0.109 119.918 119.800 0.016 0.000 2.124 350 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 350 Q C 2.332 178.345 176.000 0.021 0.000 0.977 350 Q CA 1.230 57.042 55.803 0.015 0.000 0.850 350 Q CB -0.153 28.587 28.738 0.003 0.000 0.901 350 Q HN 0.285 nan 8.270 nan 0.000 0.429 351 L N 0.938 122.174 121.223 0.022 0.000 2.027 351 L HA -0.157 4.184 4.340 0.000 0.000 0.206 351 L C 2.355 179.251 176.870 0.042 0.000 1.074 351 L CA 1.785 56.642 54.840 0.030 0.000 0.745 351 L CB -0.455 41.627 42.059 0.038 0.000 0.898 351 L HN 0.035 nan 8.230 nan 0.000 0.433 352 R N -0.333 120.195 120.500 0.047 0.000 2.091 352 R HA -0.184 4.156 4.340 0.000 0.000 0.238 352 R C 2.149 178.502 176.300 0.087 0.000 1.136 352 R CA 1.976 58.109 56.100 0.055 0.000 0.959 352 R CB -0.257 30.068 30.300 0.042 0.000 0.856 352 R HN 0.567 nan 8.270 nan 0.000 0.437 353 E N -0.238 120.012 120.200 0.083 0.000 2.110 353 E HA -0.166 4.184 4.350 0.000 0.000 0.193 353 E C 1.921 178.569 176.600 0.081 0.000 0.988 353 E CA 1.045 57.508 56.400 0.104 0.000 0.804 353 E CB -0.068 29.671 29.700 0.065 0.000 0.745 353 E HN 0.462 nan 8.360 nan 0.000 0.458 354 A N 1.098 123.951 122.820 0.054 0.000 1.898 354 A HA -0.137 4.183 4.320 0.000 0.000 0.216 354 A C 2.169 179.785 177.584 0.053 0.000 1.181 354 A CA 0.986 53.045 52.037 0.037 0.000 0.620 354 A CB -0.507 18.507 19.000 0.022 0.000 0.819 354 A HN 0.114 nan 8.150 nan 0.000 0.442 355 L N -1.747 119.518 121.223 0.070 0.000 2.072 355 L HA -0.158 4.182 4.340 0.000 0.000 0.205 355 L C 2.590 179.539 176.870 0.130 0.000 1.079 355 L CA 1.600 56.487 54.840 0.077 0.000 0.752 355 L CB -0.680 41.416 42.059 0.061 0.000 0.906 355 L HN 0.645 nan 8.230 nan 0.000 0.436 356 H N -0.127 118.957 119.070 0.022 0.000 2.321 356 H HA -0.244 4.312 4.556 0.000 0.000 0.300 356 H C 2.262 177.609 175.328 0.032 0.000 1.087 356 H CA 1.612 57.675 56.048 0.026 0.000 1.319 356 H CB 0.428 30.203 29.762 0.021 0.000 1.379 356 H HN 0.232 nan 8.280 nan 0.000 0.501 357 E N 0.867 121.069 120.200 0.003 0.000 2.118 357 E HA -0.135 4.215 4.350 0.000 0.000 0.195 357 E C 2.191 178.795 176.600 0.007 0.000 0.992 357 E CA 1.373 57.730 56.400 -0.071 0.000 0.804 357 E CB -0.400 29.272 29.700 -0.046 0.000 0.741 357 E HN 0.533 nan 8.360 nan 0.000 0.458 358 A N 0.247 123.096 122.820 0.049 0.000 1.969 358 A HA -0.095 4.225 4.320 0.000 0.000 0.218 358 A C 2.157 179.811 177.584 0.116 0.000 1.169 358 A CA 1.396 53.475 52.037 0.071 0.000 0.635 358 A CB -0.672 18.364 19.000 0.060 0.000 0.810 358 A HN 0.393 nan 8.150 nan 0.000 0.445 359 L N -0.247 121.053 121.223 0.128 0.000 2.027 359 L HA -0.050 4.290 4.340 0.000 0.000 0.206 359 L C 2.230 179.211 176.870 0.184 0.000 1.074 359 L CA 1.593 56.538 54.840 0.175 0.000 0.745 359 L CB -0.496 41.671 42.059 0.180 0.000 0.898 359 L HN 0.382 nan 8.230 nan 0.000 0.433 360 L N -0.578 120.711 121.223 0.110 0.000 2.017 360 L HA -0.222 4.118 4.340 0.000 0.000 0.208 360 L C 2.560 179.457 176.870 0.046 0.000 1.073 360 L CA 1.701 56.572 54.840 0.053 0.000 0.745 360 L CB -0.701 41.332 42.059 -0.043 0.000 0.894 360 L HN 0.369 nan 8.230 nan 0.000 0.432 361 E N -0.810 119.420 120.200 0.051 0.000 2.110 361 E HA -0.270 4.080 4.350 0.000 0.000 0.193 361 E C 2.017 178.656 176.600 0.065 0.000 0.988 361 E CA 1.448 57.874 56.400 0.044 0.000 0.804 361 E CB -0.211 29.517 29.700 0.047 0.000 0.745 361 E HN 0.450 nan 8.360 nan 0.000 0.458 362 Y N 2.161 122.471 120.300 0.017 0.000 2.145 362 Y HA -0.200 4.350 4.550 0.000 0.000 0.286 362 Y C 2.096 178.008 175.900 0.021 0.000 1.145 362 Y CA 1.499 59.612 58.100 0.022 0.000 1.148 362 Y CB 0.069 38.547 38.460 0.031 0.000 0.981 362 Y HN -0.110 nan 8.280 nan 0.000 0.507 363 E N 0.567 120.712 120.200 -0.091 0.000 2.077 363 E HA -0.175 4.175 4.350 0.000 0.000 0.193 363 E C 2.373 178.871 176.600 -0.169 0.000 0.989 363 E CA 1.118 57.416 56.400 -0.169 0.000 0.800 363 E CB -0.835 28.876 29.700 0.018 0.000 0.746 363 E HN 0.564 nan 8.360 nan 0.000 0.452 364 A N 0.560 123.324 122.820 -0.094 0.000 2.186 364 A HA -0.074 4.246 4.320 0.000 0.000 0.219 364 A C 2.159 179.683 177.584 -0.101 0.000 1.159 364 A CA 1.821 53.814 52.037 -0.073 0.000 0.680 364 A CB -0.481 18.496 19.000 -0.039 0.000 0.787 364 A HN 0.324 nan 8.150 nan 0.000 0.467 365 G N -1.883 106.815 108.800 -0.171 0.000 2.780 365 G HA2 0.383 4.343 3.960 0.000 0.000 0.198 365 G HA3 0.383 4.343 3.960 0.000 0.000 0.198 365 G C 0.584 175.355 174.900 -0.215 0.000 1.067 365 G CA 0.345 45.348 45.100 -0.161 0.000 0.765 365 G HN 0.501 nan 8.290 nan 0.000 0.581 366 R N -0.771 119.491 120.500 -0.396 0.000 2.774 366 R HA 0.571 4.911 4.340 0.000 0.000 0.272 366 R C -0.496 175.577 176.300 -0.379 0.000 1.000 366 R CA 0.257 56.141 56.100 -0.361 0.000 0.906 366 R CB 1.668 31.758 30.300 -0.349 0.000 1.227 366 R HN 0.978 nan 8.270 nan 0.000 0.468 376 R N 1.259 121.772 120.500 0.022 0.000 2.861 376 R HA 0.084 4.424 4.340 0.000 0.000 0.268 376 R C 0.466 176.785 176.300 0.033 0.000 1.027 376 R CA 0.060 56.176 56.100 0.025 0.000 1.163 376 R CB 0.693 31.011 30.300 0.031 0.000 1.060 376 R HN 0.238 nan 8.270 nan 0.000 0.483 377 R N 2.147 122.668 120.500 0.035 0.000 2.081 377 R HA -0.111 4.229 4.340 0.000 0.000 0.235 377 R C 2.169 178.507 176.300 0.064 0.000 1.131 377 R CA 2.508 58.636 56.100 0.047 0.000 0.960 377 R CB -1.034 29.294 30.300 0.048 0.000 0.856 377 R HN 0.816 nan 8.270 nan 0.000 0.436 378 A N -0.434 122.433 122.820 0.078 0.000 1.883 378 A HA -0.074 4.246 4.320 0.000 0.000 0.217 378 A C 2.413 180.039 177.584 0.070 0.000 1.186 378 A CA 1.843 53.939 52.037 0.098 0.000 0.624 378 A CB -1.504 17.578 19.000 0.136 0.000 0.822 378 A HN 0.542 nan 8.150 nan 0.000 0.444 379 G N -0.818 108.018 108.800 0.060 0.000 2.422 379 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 379 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 379 G C 1.739 176.653 174.900 0.023 0.000 1.146 379 G CA 0.842 45.964 45.100 0.037 0.000 0.769 379 G HN 0.566 nan 8.290 nan 0.000 0.547 380 R N -0.246 120.271 120.500 0.028 0.000 2.096 380 R HA 0.037 4.378 4.340 0.000 0.000 0.235 380 R C 2.593 178.905 176.300 0.020 0.000 1.127 380 R CA 0.920 57.033 56.100 0.022 0.000 0.968 380 R CB -0.448 29.867 30.300 0.025 0.000 0.861 380 R HN 0.358 nan 8.270 nan 0.000 0.440 381 L N 0.512 121.752 121.223 0.029 0.000 2.027 381 L HA -0.162 4.178 4.340 0.000 0.000 0.206 381 L C 2.402 179.277 176.870 0.007 0.000 1.074 381 L CA 1.133 55.989 54.840 0.026 0.000 0.745 381 L CB -0.473 41.611 42.059 0.042 0.000 0.898 381 L HN 0.177 nan 8.230 nan 0.000 0.433 382 L N -0.347 120.875 121.223 -0.002 0.000 2.131 382 L HA -0.218 4.122 4.340 0.000 0.000 0.210 382 L C 2.352 179.209 176.870 -0.021 0.000 1.092 382 L CA 1.047 55.871 54.840 -0.027 0.000 0.759 382 L CB -0.430 41.597 42.059 -0.053 0.000 0.903 382 L HN 0.308 nan 8.230 nan 0.000 0.435 383 L N -0.213 121.004 121.223 -0.010 0.000 2.549 383 L HA -0.111 4.229 4.340 0.000 0.000 0.229 383 L C 2.396 179.261 176.870 -0.009 0.000 1.158 383 L CA 1.153 55.988 54.840 -0.009 0.000 0.842 383 L CB -0.570 41.488 42.059 -0.002 0.000 0.952 383 L HN 0.428 nan 8.230 nan 0.000 0.452 384 T N -4.436 110.114 114.554 -0.008 0.000 3.081 384 T HA 0.085 4.435 4.350 0.000 0.000 0.250 384 T C 1.677 176.368 174.700 -0.014 0.000 1.100 384 T CA -0.017 62.078 62.100 -0.008 0.000 1.038 384 T CB -0.021 68.845 68.868 -0.003 0.000 0.962 384 T HN 0.200 nan 8.240 nan 0.000 0.516 385 L N 0.818 122.030 121.223 -0.019 0.000 2.141 385 L HA 0.071 4.411 4.340 0.000 0.000 0.209 385 L C -0.455 176.400 176.870 -0.024 0.000 1.094 385 L CA 1.061 55.886 54.840 -0.024 0.000 0.763 385 L CB -1.379 40.662 42.059 -0.030 0.000 0.908 385 L HN 0.234 nan 8.230 nan 0.000 0.437 386 P HA -0.195 nan 4.420 nan 0.000 0.216 386 P C 1.742 179.030 177.300 -0.019 0.000 1.153 386 P CA 1.056 64.145 63.100 -0.019 0.000 0.848 386 P CB 0.079 31.770 31.700 -0.016 0.000 0.787 387 L N -0.719 120.494 121.223 -0.017 0.000 2.056 387 L HA -0.102 4.238 4.340 0.000 0.000 0.207 387 L C 2.087 178.943 176.870 -0.023 0.000 1.078 387 L CA 1.627 56.457 54.840 -0.017 0.000 0.749 387 L CB -1.603 40.448 42.059 -0.014 0.000 0.901 387 L HN -0.133 nan 8.230 nan 0.000 0.433 388 L N 0.004 121.211 121.223 -0.027 0.000 2.012 388 L HA -0.231 4.109 4.340 0.000 0.000 0.210 388 L C 2.745 179.587 176.870 -0.047 0.000 1.073 388 L CA 2.237 57.054 54.840 -0.037 0.000 0.748 388 L CB -0.796 41.240 42.059 -0.038 0.000 0.891 388 L HN 0.401 nan 8.230 nan 0.000 0.431 389 R N -0.945 119.529 120.500 -0.042 0.000 2.075 389 R HA -0.215 4.125 4.340 0.000 0.000 0.232 389 R C 2.461 178.735 176.300 -0.043 0.000 1.126 389 R CA 1.785 57.856 56.100 -0.048 0.000 0.963 389 R CB -0.380 29.897 30.300 -0.038 0.000 0.858 389 R HN 0.670 nan 8.270 nan 0.000 0.435 390 Q N -0.415 119.367 119.800 -0.029 0.000 2.124 390 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 390 Q C 1.409 177.400 176.000 -0.015 0.000 0.977 390 Q CA 2.138 57.929 55.803 -0.019 0.000 0.850 390 Q CB 0.058 28.788 28.738 -0.012 0.000 0.901 390 Q HN 0.337 nan 8.270 nan 0.000 0.429 391 T N 0.527 115.070 114.554 -0.019 0.000 2.777 391 T HA -0.077 4.273 4.350 0.000 0.000 0.266 391 T C 1.808 176.500 174.700 -0.014 0.000 1.040 391 T CA 1.156 63.251 62.100 -0.009 0.000 1.141 391 T CB -0.371 68.488 68.868 -0.015 0.000 0.868 391 T HN 0.474 nan 8.240 nan 0.000 0.444 392 A N 1.460 124.248 122.820 -0.053 0.000 1.933 392 A HA 0.092 4.413 4.320 0.000 0.000 0.218 392 A C 2.623 180.162 177.584 -0.074 0.000 1.175 392 A CA 1.844 53.821 52.037 -0.100 0.000 0.628 392 A CB -1.355 17.548 19.000 -0.163 0.000 0.814 392 A HN 0.513 nan 8.150 nan 0.000 0.444 393 G N -0.398 108.373 108.800 -0.048 0.000 2.422 393 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 393 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 393 G C 1.680 176.596 174.900 0.027 0.000 1.146 393 G CA 1.066 46.152 45.100 -0.023 0.000 0.769 393 G HN 0.580 nan 8.290 nan 0.000 0.547 394 K N -0.051 120.375 120.400 0.043 0.000 2.057 394 K HA 0.024 4.344 4.320 0.000 0.000 0.206 394 K C 2.580 179.276 176.600 0.160 0.000 1.050 394 K CA 0.939 57.276 56.287 0.084 0.000 0.935 394 K CB -0.302 32.236 32.500 0.063 0.000 0.715 394 K HN 0.201 nan 8.250 nan 0.000 0.439 395 V N 2.135 122.153 119.914 0.173 0.000 2.343 395 V HA -0.237 3.883 4.120 0.000 0.000 0.247 395 V C 2.268 178.622 176.094 0.433 0.000 1.051 395 V CA 1.544 64.049 62.300 0.341 0.000 1.036 395 V CB -0.414 31.575 31.823 0.276 0.000 0.654 395 V HN 0.277 nan 8.190 nan 0.000 0.451 396 L N -0.161 121.192 121.223 0.217 0.000 2.046 396 L HA -0.163 4.177 4.340 0.000 0.000 0.208 396 L C 2.742 179.774 176.870 0.269 0.000 1.077 396 L CA 1.576 56.544 54.840 0.213 0.000 0.747 396 L CB -0.743 41.337 42.059 0.036 0.000 0.896 396 L HN 0.371 nan 8.230 nan 0.000 0.432 397 A N -0.580 122.359 122.820 0.198 0.000 1.883 397 A HA -0.327 3.993 4.320 0.000 0.000 0.217 397 A C 2.084 179.800 177.584 0.220 0.000 1.186 397 A CA 2.125 54.273 52.037 0.184 0.000 0.624 397 A CB -0.919 18.156 19.000 0.125 0.000 0.822 397 A HN 0.533 nan 8.150 nan 0.000 0.444 398 H N -1.527 117.621 119.070 0.129 0.000 2.290 398 H HA -0.149 4.407 4.556 0.000 0.000 0.298 398 H C 1.613 176.910 175.328 -0.053 0.000 1.087 398 H CA 2.386 58.440 56.048 0.010 0.000 1.291 398 H CB -0.404 29.329 29.762 -0.049 0.000 1.369 398 H HN 0.445 nan 8.280 nan 0.000 0.492 399 F N -1.210 118.854 119.950 0.192 0.000 2.293 399 F HA -0.104 4.423 4.527 0.000 0.000 0.300 399 F C 2.095 177.912 175.800 0.029 0.000 1.086 399 F CA 0.924 59.002 58.000 0.129 0.000 1.375 399 F CB -0.489 38.725 39.000 0.357 0.000 1.045 399 F HN 0.246 nan 8.300 nan 0.000 0.516 400 Y N 0.600 120.963 120.300 0.106 0.000 2.293 400 Y HA -0.048 4.502 4.550 0.000 0.000 0.291 400 Y C 2.381 178.260 175.900 -0.035 0.000 1.137 400 Y CA 1.219 59.335 58.100 0.027 0.000 1.202 400 Y CB -0.819 37.665 38.460 0.039 0.000 0.990 400 Y HN -0.001 nan 8.280 nan 0.000 0.537 401 G N -0.752 108.018 108.800 -0.051 0.000 2.402 401 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 401 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 401 G C 1.711 176.462 174.900 -0.248 0.000 1.162 401 G CA 1.240 46.242 45.100 -0.162 0.000 0.777 401 G HN 0.318 nan 8.290 nan 0.000 0.539 402 V N 0.994 120.724 119.914 -0.307 0.000 2.469 402 V HA -0.182 3.938 4.120 0.000 0.000 0.251 402 V C 2.661 178.658 176.094 -0.161 0.000 1.064 402 V CA 2.249 64.398 62.300 -0.250 0.000 1.066 402 V CB -0.357 31.317 31.823 -0.247 0.000 0.667 402 V HN 0.487 nan 8.190 nan 0.000 0.461 403 K N 0.047 120.335 120.400 -0.187 0.000 2.057 403 K HA -0.100 4.220 4.320 0.000 0.000 0.206 403 K C 2.129 178.579 176.600 -0.250 0.000 1.050 403 K CA 1.376 57.534 56.287 -0.215 0.000 0.935 403 K CB -0.143 32.169 32.500 -0.313 0.000 0.715 403 K HN 0.405 nan 8.250 nan 0.000 0.439 404 L N 0.918 121.945 121.223 -0.327 0.000 2.141 404 L HA -0.114 4.226 4.340 0.000 0.000 0.209 404 L C 1.979 178.760 176.870 -0.149 0.000 1.094 404 L CA 1.205 55.897 54.840 -0.247 0.000 0.763 404 L CB -0.294 41.618 42.059 -0.244 0.000 0.908 404 L HN 0.269 nan 8.230 nan 0.000 0.437 405 E N 0.293 120.408 120.200 -0.141 0.000 2.409 405 E HA -0.068 4.282 4.350 0.000 0.000 0.198 405 E C 1.249 177.798 176.600 -0.085 0.000 1.024 405 E CA 0.427 56.766 56.400 -0.103 0.000 0.861 405 E CB -0.136 29.499 29.700 -0.108 0.000 0.788 405 E HN 0.546 nan 8.360 nan 0.000 0.521 406 G N 1.950 110.694 108.800 -0.093 0.000 2.422 406 G HA2 -0.347 3.613 3.960 0.000 0.000 0.301 406 G HA3 -0.347 3.613 3.960 0.000 0.000 0.301 406 G C 0.615 175.482 174.900 -0.056 0.000 0.981 406 G CA 1.123 46.181 45.100 -0.071 0.000 0.994 406 G HN 0.285 nan 8.290 nan 0.000 0.514 407 K N -1.658 118.709 120.400 -0.056 0.000 2.412 407 K HA 0.304 4.624 4.320 0.000 0.000 0.202 407 K C 0.497 177.074 176.600 -0.039 0.000 1.102 407 K CA 0.106 56.365 56.287 -0.046 0.000 1.027 407 K CB 1.247 33.719 32.500 -0.047 0.000 0.931 407 K HN 0.248 nan 8.250 nan 0.000 0.557 408 V N 4.300 124.192 119.914 -0.037 0.000 2.417 408 V HA 0.250 4.370 4.120 0.000 0.000 0.291 408 V C -2.345 173.737 176.094 -0.020 0.000 1.024 408 V CA -2.090 60.196 62.300 -0.023 0.000 0.861 408 V CB 1.399 33.220 31.823 -0.003 0.000 0.985 408 V HN 0.095 nan 8.190 nan 0.000 0.436 409 P HA 0.311 nan 4.420 nan 0.000 0.271 409 P C -0.983 176.269 177.300 -0.080 0.000 1.220 409 P CA -0.059 63.000 63.100 -0.069 0.000 0.768 409 P CB 0.771 32.416 31.700 -0.091 0.000 0.848 410 M N 2.057 121.612 119.600 -0.075 0.000 2.446 410 M HA 0.287 4.767 4.480 0.000 0.000 0.294 410 M C -0.092 176.172 176.300 -0.060 0.000 1.158 410 M CA -0.684 54.616 55.300 0.000 0.000 0.899 410 M CB 2.275 34.972 32.600 0.163 0.000 1.687 410 M HN 0.379 nan 8.290 nan 0.000 0.455 411 H N 0.763 119.924 119.070 0.152 0.000 2.615 411 H HA 0.123 4.679 4.556 0.000 0.000 0.363 411 H C 0.783 176.173 175.328 0.104 0.000 1.148 411 H CA 0.156 56.264 56.048 0.100 0.000 1.401 411 H CB 1.182 30.985 29.762 0.070 0.000 1.461 411 H HN 0.621 nan 8.280 nan 0.000 0.588 412 K N 1.255 121.774 120.400 0.198 0.000 2.044 412 K HA -0.203 4.117 4.320 0.000 0.000 0.210 412 K C 1.884 178.537 176.600 0.087 0.000 1.049 412 K CA 1.412 57.763 56.287 0.107 0.000 0.927 412 K CB -0.111 32.434 32.500 0.075 0.000 0.713 412 K HN 0.466 nan 8.250 nan 0.000 0.443 413 L N 0.598 121.875 121.223 0.091 0.000 2.012 413 L HA -0.165 4.175 4.340 0.000 0.000 0.210 413 L C 2.065 178.958 176.870 0.038 0.000 1.073 413 L CA 1.711 56.569 54.840 0.030 0.000 0.748 413 L CB -0.833 41.226 42.059 -0.000 0.000 0.891 413 L HN 0.217 nan 8.230 nan 0.000 0.431 414 F N -0.209 119.701 119.950 -0.066 0.000 2.095 414 F HA -0.218 4.309 4.527 0.000 0.000 0.298 414 F C 2.152 177.941 175.800 -0.018 0.000 1.104 414 F CA 1.788 59.736 58.000 -0.085 0.000 1.232 414 F CB -0.644 38.378 39.000 0.037 0.000 0.987 414 F HN 0.086 nan 8.300 nan 0.000 0.475 415 L N 0.039 121.262 121.223 0.001 0.000 2.017 415 L HA -0.233 4.107 4.340 0.000 0.000 0.208 415 L C 2.592 179.439 176.870 -0.039 0.000 1.073 415 L CA 2.037 56.831 54.840 -0.078 0.000 0.745 415 L CB -0.845 41.210 42.059 -0.007 0.000 0.894 415 L HN 0.241 nan 8.230 nan 0.000 0.432 416 E N -0.060 120.128 120.200 -0.020 0.000 2.077 416 E HA -0.249 4.101 4.350 0.000 0.000 0.193 416 E C 2.302 178.885 176.600 -0.028 0.000 0.989 416 E CA 1.165 57.556 56.400 -0.013 0.000 0.800 416 E CB 0.091 29.781 29.700 -0.017 0.000 0.746 416 E HN 0.323 nan 8.360 nan 0.000 0.452 417 M N 0.468 119.991 119.600 -0.129 0.000 2.175 417 M HA -0.078 4.402 4.480 0.000 0.000 0.264 417 M C 2.404 178.810 176.300 0.177 0.000 1.063 417 M CA 0.989 56.159 55.300 -0.215 0.000 1.119 417 M CB -0.721 31.310 32.600 -0.948 0.000 1.377 417 M HN 0.235 nan 8.290 nan 0.000 0.415 418 L N -0.335 120.974 121.223 0.142 0.000 2.083 418 L HA -0.201 4.139 4.340 0.000 0.000 0.209 418 L C 2.239 179.255 176.870 0.243 0.000 1.083 418 L CA 1.202 56.218 54.840 0.292 0.000 0.752 418 L CB -0.462 41.634 42.059 0.061 0.000 0.899 418 L HN 0.366 nan 8.230 nan 0.000 0.433 419 E N -0.233 120.073 120.200 0.177 0.000 2.216 419 E HA -0.115 4.235 4.350 0.000 0.000 0.192 419 E C 2.224 178.881 176.600 0.095 0.000 0.988 419 E CA 0.825 57.312 56.400 0.145 0.000 0.834 419 E CB -0.007 29.775 29.700 0.137 0.000 0.772 419 E HN 0.488 nan 8.360 nan 0.000 0.479 420 A N 1.273 124.168 122.820 0.124 0.000 1.854 420 A HA -0.086 4.234 4.320 0.000 0.000 0.214 420 A C 2.051 179.737 177.584 0.169 0.000 1.192 420 A CA 0.861 52.972 52.037 0.124 0.000 0.611 420 A CB -0.378 18.693 19.000 0.119 0.000 0.832 420 A HN 0.163 nan 8.150 nan 0.000 0.442 421 M N -0.473 119.295 119.600 0.280 0.000 2.700 421 M HA 0.005 4.485 4.480 0.000 0.000 0.249 421 M C 1.755 178.107 176.300 0.086 0.000 1.082 421 M CA 0.884 56.317 55.300 0.221 0.000 1.077 421 M CB 0.029 32.786 32.600 0.263 0.000 1.477 421 M HN 0.604 nan 8.290 nan 0.000 0.529 422 M N -0.771 118.858 119.600 0.048 0.000 2.567 422 M HA 0.067 4.547 4.480 0.000 0.000 0.261 422 M C 0.109 176.382 176.300 -0.045 0.000 1.180 422 M CA 0.874 56.130 55.300 -0.074 0.000 1.143 422 M CB -0.075 32.374 32.600 -0.252 0.000 1.319 422 M HN 0.148 nan 8.290 nan 0.000 0.490 423 D N 0.000 120.412 120.400 0.020 0.000 6.856 423 D HA 0.000 4.640 4.640 0.000 0.000 0.175 423 D CA 0.000 54.032 54.000 0.054 0.000 0.868 423 D CB 0.000 40.861 40.800 0.102 0.000 0.688 423 D HN 0.000 nan 8.370 nan 0.000 0.683