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 1cyy_1_B DATA FIRST_RESID 214 DATA SEQUENCE FVPEEFWEVD ASTTTPSGEA LALQVTHQND KPFRPVNKEQ TQAAVSLLEK DATA SEQUENCE ARYSVLERED KPTTSKPGAP FITSTLQQAA STRLGFGVKK TMMMAQRLYE DATA SEQUENCE AGYITYMRTD STNLSQDAVN MVRGYISDNF GKKYLPESPN QYASXXXXXE DATA SEQUENCE AHEAIRPSDV NVMAESLKDM EADAQKLYQL IWRQFVACQM TPAKYDSTTL DATA SEQUENCE TVGAGDFRLK ARGRILRFDG WTKVMPALXX XXXDRILPAV NKGDALTLVE DATA SEQUENCE LTPAQHFTKP P 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 214 F HA 0.000 nan 4.527 nan 0.000 0.279 214 F C 0.000 175.888 175.800 0.146 0.000 0.967 214 F CA 0.000 58.070 58.000 0.116 0.000 1.383 214 F CB 0.000 39.097 39.000 0.162 0.000 1.145 215 V N 3.777 123.800 119.914 0.182 0.000 2.350 215 V HA 0.313 4.433 4.120 0.000 0.000 0.276 215 V C -2.151 173.909 176.094 -0.056 0.000 1.028 215 V CA -1.599 60.732 62.300 0.052 0.000 0.860 215 V CB 1.083 32.879 31.823 -0.045 0.000 0.990 215 V HN 0.282 nan 8.190 nan 0.000 0.453 216 P HA 0.222 nan 4.420 nan 0.000 0.275 216 P C -0.124 176.940 177.300 -0.393 0.000 1.227 216 P CA -0.298 62.410 63.100 -0.654 0.000 0.781 216 P CB 1.206 32.447 31.700 -0.766 0.000 0.906 217 E N 0.885 120.851 120.200 -0.390 0.000 2.408 217 E HA -0.075 4.275 4.350 0.000 0.000 0.259 217 E C 1.457 177.888 176.600 -0.283 0.000 1.110 217 E CA 0.010 56.259 56.400 -0.251 0.000 0.929 217 E CB 0.510 30.123 29.700 -0.144 0.000 0.971 217 E HN 0.508 nan 8.360 nan 0.000 0.438 218 E N 2.324 122.317 120.200 -0.344 0.000 2.274 218 E HA -0.099 4.252 4.350 0.000 0.000 0.194 218 E C -0.219 176.071 176.600 -0.516 0.000 0.996 218 E CA 0.900 56.990 56.400 -0.517 0.000 0.840 218 E CB 0.086 29.309 29.700 -0.794 0.000 0.772 218 E HN 0.275 nan 8.360 nan 0.000 0.491 219 F N -0.321 119.619 119.950 -0.018 0.000 2.551 219 F HA 0.395 4.922 4.527 0.000 0.000 0.316 219 F C -0.337 175.501 175.800 0.064 0.000 1.089 219 F CA -1.764 56.254 58.000 0.031 0.000 0.915 219 F CB 0.934 39.919 39.000 -0.026 0.000 1.186 219 F HN -0.092 nan 8.300 nan 0.000 0.456 220 W N 2.002 123.358 121.300 0.093 0.000 2.030 220 W HA 0.414 5.074 4.660 0.000 0.000 0.360 220 W C -0.138 176.409 176.519 0.047 0.000 1.370 220 W CA -0.252 57.109 57.345 0.027 0.000 1.433 220 W CB 0.429 29.895 29.460 0.011 0.000 1.204 220 W HN 0.437 nan 8.180 nan 0.000 0.649 221 E N -1.121 119.282 120.200 0.338 0.000 2.429 221 E HA 0.659 5.009 4.350 0.000 0.000 0.276 221 E C -1.984 174.828 176.600 0.353 0.000 0.953 221 E CA -1.000 55.597 56.400 0.329 0.000 0.787 221 E CB 1.940 31.791 29.700 0.251 0.000 1.307 221 E HN 0.107 nan 8.360 nan 0.000 0.458 222 V N 1.792 121.929 119.914 0.372 0.000 2.483 222 V HA 0.299 4.419 4.120 0.000 0.000 0.297 222 V C -0.983 175.190 176.094 0.132 0.000 1.027 222 V CA -0.822 61.620 62.300 0.236 0.000 0.855 222 V CB 1.554 33.492 31.823 0.192 0.000 0.995 222 V HN 0.652 nan 8.190 nan 0.000 0.424 223 D N 3.310 123.770 120.400 0.099 0.000 2.217 223 D HA 0.757 5.397 4.640 0.000 0.000 0.248 223 D C -0.134 176.185 176.300 0.031 0.000 1.008 223 D CA -0.157 53.884 54.000 0.068 0.000 0.914 223 D CB 2.529 43.370 40.800 0.069 0.000 1.182 223 D HN 0.688 nan 8.370 nan 0.000 0.451 224 A N 0.650 123.480 122.820 0.018 0.000 2.343 224 A HA 0.487 4.808 4.320 0.000 0.000 0.316 224 A C -0.384 177.176 177.584 -0.041 0.000 1.104 224 A CA -0.684 51.338 52.037 -0.025 0.000 0.768 224 A CB 1.499 20.487 19.000 -0.021 0.000 1.213 224 A HN 0.301 nan 8.150 nan 0.000 0.456 225 S N 1.710 117.370 115.700 -0.066 0.000 2.422 225 S HA 0.669 5.139 4.470 0.000 0.000 0.298 225 S C 0.270 174.804 174.600 -0.110 0.000 1.118 225 S CA 0.307 58.470 58.200 -0.061 0.000 1.083 225 S CB 0.010 63.183 63.200 -0.044 0.000 0.971 225 S HN 1.430 nan 8.310 nan 0.000 0.478 226 T N 1.657 116.152 114.554 -0.099 0.000 2.831 226 T HA 0.760 5.110 4.350 0.000 0.000 0.287 226 T C -0.551 174.104 174.700 -0.075 0.000 1.070 226 T CA -0.659 61.364 62.100 -0.128 0.000 1.010 226 T CB 1.635 70.408 68.868 -0.159 0.000 1.264 226 T HN 0.433 nan 8.240 nan 0.000 0.532 227 T N 1.504 116.015 114.554 -0.072 0.000 2.900 227 T HA 0.682 5.032 4.350 0.000 0.000 0.295 227 T C 0.100 174.783 174.700 -0.028 0.000 1.044 227 T CA -0.637 61.438 62.100 -0.041 0.000 0.995 227 T CB 1.692 70.537 68.868 -0.038 0.000 1.072 227 T HN 1.100 nan 8.240 nan 0.000 0.473 228 T N 0.127 114.673 114.554 -0.013 0.000 2.862 228 T HA 0.400 4.750 4.350 0.000 0.000 0.276 228 T C -1.867 172.832 174.700 -0.002 0.000 0.974 228 T CA -1.805 60.294 62.100 -0.003 0.000 0.966 228 T CB 0.513 69.382 68.868 0.003 0.000 1.072 228 T HN 0.149 nan 8.240 nan 0.000 0.538 229 P HA 0.010 nan 4.420 nan 0.000 0.219 229 P C 1.158 178.459 177.300 0.002 0.000 1.146 229 P CA 0.797 63.899 63.100 0.004 0.000 0.808 229 P CB -0.036 31.669 31.700 0.007 0.000 0.779 230 S N -1.869 113.832 115.700 0.002 0.000 2.593 230 S HA 0.295 4.765 4.470 0.000 0.000 0.217 230 S C 1.494 176.093 174.600 -0.001 0.000 0.966 230 S CA 0.543 58.744 58.200 0.001 0.000 0.914 230 S CB -0.527 62.675 63.200 0.003 0.000 0.776 230 S HN 0.316 nan 8.310 nan 0.000 0.523 231 G N 1.792 110.589 108.800 -0.004 0.000 2.136 231 G HA2 -0.223 3.737 3.960 0.000 0.000 0.242 231 G HA3 -0.223 3.737 3.960 0.000 0.000 0.242 231 G C -0.347 174.549 174.900 -0.007 0.000 0.989 231 G CA -0.272 44.824 45.100 -0.007 0.000 0.682 231 G HN 0.525 nan 8.290 nan 0.000 0.522 232 E N 0.220 120.417 120.200 -0.005 0.000 2.231 232 E HA 0.603 4.953 4.350 0.000 0.000 0.277 232 E C 0.720 177.315 176.600 -0.008 0.000 0.999 232 E CA -0.177 56.220 56.400 -0.004 0.000 0.827 232 E CB 1.419 31.119 29.700 0.000 0.000 1.101 232 E HN 0.607 nan 8.360 nan 0.000 0.393 233 A N 2.858 125.673 122.820 -0.008 0.000 2.511 233 A HA 0.244 4.564 4.320 0.000 0.000 0.242 233 A C -0.626 176.954 177.584 -0.007 0.000 1.069 233 A CA 0.007 52.038 52.037 -0.011 0.000 0.763 233 A CB 0.060 19.055 19.000 -0.008 0.000 1.001 233 A HN 0.355 nan 8.150 nan 0.000 0.498 234 L N 2.585 123.801 121.223 -0.012 0.000 2.482 234 L HA 0.689 5.029 4.340 0.000 0.000 0.269 234 L C -0.077 176.790 176.870 -0.006 0.000 0.967 234 L CA -0.175 54.663 54.840 -0.003 0.000 0.851 234 L CB 1.399 43.458 42.059 -0.000 0.000 1.242 234 L HN 0.872 nan 8.230 nan 0.000 0.404 235 A N 6.212 129.035 122.820 0.006 0.000 2.290 235 A HA 0.815 5.135 4.320 0.000 0.000 0.310 235 A C -0.947 176.653 177.584 0.026 0.000 1.202 235 A CA -0.399 51.645 52.037 0.012 0.000 0.837 235 A CB 0.362 19.373 19.000 0.018 0.000 1.139 235 A HN 0.758 nan 8.150 nan 0.000 0.509 236 L N 1.156 122.398 121.223 0.031 0.000 2.309 236 L HA 0.618 4.958 4.340 0.000 0.000 0.261 236 L C -0.078 176.830 176.870 0.064 0.000 1.021 236 L CA -0.643 54.228 54.840 0.053 0.000 0.823 236 L CB 2.108 44.208 42.059 0.068 0.000 1.366 236 L HN 0.812 nan 8.230 nan 0.000 0.423 237 Q N 0.677 120.524 119.800 0.078 0.000 2.337 237 Q HA 0.457 4.797 4.340 0.000 0.000 0.270 237 Q C -1.483 174.575 176.000 0.096 0.000 1.043 237 Q CA -0.694 55.166 55.803 0.095 0.000 0.794 237 Q CB 2.803 31.607 28.738 0.109 0.000 1.281 237 Q HN 0.436 nan 8.270 nan 0.000 0.446 238 V N 3.325 123.287 119.914 0.080 0.000 2.521 238 V HA 0.057 4.178 4.120 0.000 0.000 0.286 238 V C 1.194 177.370 176.094 0.137 0.000 1.034 238 V CA 1.071 63.386 62.300 0.025 0.000 1.045 238 V CB 0.947 32.616 31.823 -0.256 0.000 0.974 238 V HN 1.064 nan 8.190 nan 0.000 0.480 239 T N 0.665 115.304 114.554 0.142 0.000 2.964 239 T HA 0.258 4.608 4.350 0.000 0.000 0.249 239 T C 0.347 174.962 174.700 -0.142 0.000 1.000 239 T CA 0.085 62.230 62.100 0.075 0.000 0.992 239 T CB 0.180 69.131 68.868 0.139 0.000 1.087 239 T HN 0.661 nan 8.240 nan 0.000 0.489 240 H N 0.250 119.391 119.070 0.119 0.000 2.961 240 H HA 0.750 5.306 4.556 0.000 0.000 0.371 240 H C -1.174 174.143 175.328 -0.018 0.000 1.190 240 H CA -0.767 55.326 56.048 0.075 0.000 1.138 240 H CB 1.884 31.657 29.762 0.017 0.000 1.816 240 H HN 0.235 nan 8.280 nan 0.000 0.551 241 Q N 1.387 121.192 119.800 0.008 0.000 2.263 241 Q HA 0.297 4.637 4.340 0.000 0.000 0.266 241 Q C -0.989 174.863 176.000 -0.247 0.000 1.002 241 Q CA -0.622 54.938 55.803 -0.405 0.000 0.790 241 Q CB 0.825 29.332 28.738 -0.385 0.000 1.272 241 Q HN 0.918 nan 8.270 nan 0.000 0.435 242 N N 3.876 122.393 118.700 -0.305 0.000 2.725 242 N HA -0.250 4.490 4.740 0.000 0.000 0.249 242 N C -0.563 174.896 175.510 -0.084 0.000 1.103 242 N CA 0.630 53.576 53.050 -0.173 0.000 0.707 242 N CB -0.509 37.888 38.487 -0.150 0.000 1.043 242 N HN 0.944 nan 8.380 nan 0.000 0.553 243 D N -1.886 118.480 120.400 -0.057 0.000 2.653 243 D HA -0.166 4.474 4.640 0.000 0.000 0.184 243 D C -0.245 176.112 176.300 0.095 0.000 0.993 243 D CA 1.640 55.633 54.000 -0.013 0.000 1.027 243 D CB -0.424 40.352 40.800 -0.039 0.000 1.089 243 D HN 0.572 nan 8.370 nan 0.000 0.447 244 K N 0.326 120.777 120.400 0.085 0.000 2.139 244 K HA 0.522 4.842 4.320 0.000 0.000 0.243 244 K C -2.606 174.046 176.600 0.086 0.000 0.983 244 K CA -1.641 54.701 56.287 0.091 0.000 0.890 244 K CB 1.105 33.613 32.500 0.013 0.000 1.090 244 K HN -0.122 nan 8.250 nan 0.000 0.445 245 P HA -0.086 nan 4.420 nan 0.000 0.264 245 P C -0.935 176.306 177.300 -0.098 0.000 1.193 245 P CA 0.119 63.111 63.100 -0.181 0.000 0.763 245 P CB 0.199 31.806 31.700 -0.155 0.000 0.810 246 F N 5.305 125.117 119.950 -0.230 0.000 2.466 246 F HA 0.230 4.757 4.527 0.000 0.000 0.363 246 F C 0.664 176.323 175.800 -0.235 0.000 1.109 246 F CA -0.123 57.793 58.000 -0.141 0.000 1.161 246 F CB 0.070 39.064 39.000 -0.009 0.000 1.117 246 F HN 0.216 nan 8.300 nan 0.000 0.539 247 R N 6.632 126.661 120.500 -0.786 0.000 2.674 247 R HA 0.209 4.549 4.340 0.000 0.000 0.270 247 R C -2.681 173.083 176.300 -0.894 0.000 1.492 247 R CA -1.571 53.845 56.100 -1.140 0.000 1.624 247 R CB 0.418 29.663 30.300 -1.759 0.000 1.307 247 R HN 0.385 nan 8.270 nan 0.000 0.683 248 P HA -0.044 nan 4.420 nan 0.000 0.264 248 P C 1.030 178.342 177.300 0.021 0.000 1.193 248 P CA 0.210 63.094 63.100 -0.359 0.000 0.763 248 P CB 1.351 32.812 31.700 -0.398 0.000 0.810 249 V N 0.459 120.425 119.914 0.087 0.000 3.506 249 V HA 0.130 4.250 4.120 0.000 0.000 0.263 249 V C 0.648 176.838 176.094 0.160 0.000 1.203 249 V CA 0.414 62.863 62.300 0.248 0.000 1.133 249 V CB -1.115 30.833 31.823 0.209 0.000 0.802 249 V HN 0.685 nan 8.190 nan 0.000 0.459 250 N N -1.520 117.134 118.700 -0.077 0.000 2.732 250 N HA 0.260 5.000 4.740 0.000 0.000 0.259 250 N C 0.439 175.477 175.510 -0.786 0.000 1.402 250 N CA -0.821 52.076 53.050 -0.255 0.000 0.829 250 N CB 1.701 40.128 38.487 -0.100 0.000 1.495 250 N HN -0.185 nan 8.380 nan 0.000 0.511 251 K N 0.391 120.177 120.400 -1.025 0.000 2.103 251 K HA -0.188 4.132 4.320 0.000 0.000 0.207 251 K C 0.890 177.151 176.600 -0.564 0.000 1.048 251 K CA 1.913 57.472 56.287 -1.213 0.000 0.930 251 K CB -0.125 31.889 32.500 -0.810 0.000 0.716 251 K HN 0.513 nan 8.250 nan 0.000 0.444 252 E N 0.858 120.859 120.200 -0.333 0.000 2.038 252 E HA -0.222 4.128 4.350 0.000 0.000 0.195 252 E C 1.902 178.418 176.600 -0.140 0.000 1.000 252 E CA 1.854 58.145 56.400 -0.181 0.000 0.803 252 E CB -0.278 29.355 29.700 -0.112 0.000 0.750 252 E HN 0.534 nan 8.360 nan 0.000 0.448 253 Q N -0.407 119.307 119.800 -0.143 0.000 2.488 253 Q HA -0.002 4.338 4.340 0.000 0.000 0.211 253 Q C 1.602 177.596 176.000 -0.010 0.000 0.967 253 Q CA 1.272 57.038 55.803 -0.061 0.000 0.926 253 Q CB -0.134 28.567 28.738 -0.062 0.000 0.992 253 Q HN 0.094 nan 8.270 nan 0.000 0.506 254 T N 0.957 115.449 114.554 -0.104 0.000 2.896 254 T HA -0.056 4.294 4.350 0.000 0.000 0.263 254 T C 1.748 176.460 174.700 0.020 0.000 1.050 254 T CA 0.798 62.893 62.100 -0.007 0.000 1.140 254 T CB 0.093 68.846 68.868 -0.192 0.000 0.877 254 T HN 0.271 nan 8.240 nan 0.000 0.457 255 Q N 0.954 120.725 119.800 -0.049 0.000 2.124 255 Q HA 0.047 4.387 4.340 0.000 0.000 0.202 255 Q C 2.551 178.557 176.000 0.009 0.000 0.977 255 Q CA 1.359 57.147 55.803 -0.025 0.000 0.850 255 Q CB -0.683 28.028 28.738 -0.045 0.000 0.901 255 Q HN 0.559 nan 8.270 nan 0.000 0.429 256 A N 1.437 124.274 122.820 0.029 0.000 1.858 256 A HA -0.081 4.239 4.320 0.000 0.000 0.216 256 A C 2.403 180.046 177.584 0.098 0.000 1.190 256 A CA 2.073 54.148 52.037 0.062 0.000 0.617 256 A CB -0.883 18.162 19.000 0.075 0.000 0.827 256 A HN 0.366 nan 8.150 nan 0.000 0.443 257 A N -0.625 122.290 122.820 0.158 0.000 1.940 257 A HA -0.059 4.262 4.320 0.000 0.000 0.219 257 A C 2.240 179.746 177.584 -0.129 0.000 1.176 257 A CA 1.956 54.071 52.037 0.130 0.000 0.631 257 A CB -1.019 18.123 19.000 0.235 0.000 0.814 257 A HN 0.428 nan 8.150 nan 0.000 0.446 258 V N -0.305 119.575 119.914 -0.057 0.000 2.343 258 V HA -0.229 3.891 4.120 0.000 0.000 0.247 258 V C 2.789 178.844 176.094 -0.065 0.000 1.051 258 V CA 2.326 64.578 62.300 -0.080 0.000 1.036 258 V CB -0.779 31.030 31.823 -0.024 0.000 0.654 258 V HN 0.574 nan 8.190 nan 0.000 0.451 259 S N -0.026 115.660 115.700 -0.023 0.000 2.383 259 S HA -0.115 4.355 4.470 0.000 0.000 0.229 259 S C 1.854 176.452 174.600 -0.004 0.000 1.030 259 S CA 1.525 59.722 58.200 -0.005 0.000 1.002 259 S CB -0.310 62.899 63.200 0.014 0.000 0.829 259 S HN 0.482 nan 8.310 nan 0.000 0.467 260 L N 0.643 121.867 121.223 0.002 0.000 2.072 260 L HA -0.010 4.330 4.340 0.000 0.000 0.205 260 L C 2.191 179.025 176.870 -0.061 0.000 1.079 260 L CA 0.912 55.774 54.840 0.037 0.000 0.752 260 L CB -0.550 41.643 42.059 0.223 0.000 0.906 260 L HN 0.263 nan 8.230 nan 0.000 0.436 261 L N -0.305 120.773 121.223 -0.242 0.000 2.141 261 L HA -0.170 4.170 4.340 0.000 0.000 0.209 261 L C 2.445 179.323 176.870 0.012 0.000 1.094 261 L CA 1.099 55.795 54.840 -0.241 0.000 0.763 261 L CB -0.419 41.410 42.059 -0.384 0.000 0.908 261 L HN 0.281 nan 8.230 nan 0.000 0.437 262 E N 0.484 120.682 120.200 -0.003 0.000 2.265 262 E HA -0.225 4.125 4.350 0.000 0.000 0.196 262 E C 1.662 178.296 176.600 0.056 0.000 0.996 262 E CA 1.068 57.487 56.400 0.033 0.000 0.832 262 E CB 0.061 29.762 29.700 0.003 0.000 0.756 262 E HN 0.547 nan 8.360 nan 0.000 0.491 263 K N -0.212 120.214 120.400 0.045 0.000 2.358 263 K HA 0.363 4.683 4.320 0.000 0.000 0.200 263 K C 0.450 177.081 176.600 0.051 0.000 1.030 263 K CA -0.105 56.209 56.287 0.045 0.000 1.097 263 K CB 0.827 33.343 32.500 0.027 0.000 0.862 263 K HN -0.087 nan 8.250 nan 0.000 0.534 264 A N 1.756 124.608 122.820 0.054 0.000 2.257 264 A HA 0.481 4.801 4.320 0.000 0.000 0.289 264 A C -0.642 176.969 177.584 0.046 0.000 1.095 264 A CA -0.752 51.276 52.037 -0.015 0.000 0.836 264 A CB 0.484 19.382 19.000 -0.170 0.000 1.111 264 A HN 0.328 nan 8.150 nan 0.000 0.497 265 R N -0.485 119.996 120.500 -0.032 0.000 2.407 265 R HA 0.451 4.791 4.340 0.000 0.000 0.303 265 R C -1.757 174.516 176.300 -0.044 0.000 0.981 265 R CA -0.118 56.017 56.100 0.059 0.000 0.905 265 R CB 1.029 31.347 30.300 0.030 0.000 1.099 265 R HN 0.665 nan 8.270 nan 0.000 0.459 266 Y N 0.545 120.842 120.300 -0.006 0.000 2.331 266 Y HA 0.367 4.917 4.550 0.000 0.000 0.338 266 Y C 0.378 176.277 175.900 -0.001 0.000 0.992 266 Y CA -0.361 57.736 58.100 -0.005 0.000 1.121 266 Y CB 2.104 40.556 38.460 -0.013 0.000 1.184 266 Y HN 0.418 nan 8.280 nan 0.000 0.469 267 S N 2.071 117.826 115.700 0.092 0.000 2.541 267 S HA 0.648 5.118 4.470 0.000 0.000 0.280 267 S C -1.396 173.234 174.600 0.049 0.000 1.112 267 S CA -0.708 57.528 58.200 0.060 0.000 0.925 267 S CB 0.903 64.118 63.200 0.026 0.000 1.067 267 S HN 0.345 nan 8.310 nan 0.000 0.479 268 V N 6.542 126.482 119.914 0.044 0.000 2.470 268 V HA 0.209 4.329 4.120 0.000 0.000 0.276 268 V C 1.041 177.147 176.094 0.021 0.000 1.040 268 V CA 0.174 62.496 62.300 0.036 0.000 1.008 268 V CB 0.686 32.528 31.823 0.032 0.000 0.990 268 V HN 0.905 nan 8.190 nan 0.000 0.477 269 L N 3.053 124.285 121.223 0.016 0.000 2.253 269 L HA 0.368 4.708 4.340 0.000 0.000 0.205 269 L C 0.945 177.818 176.870 0.005 0.000 1.078 269 L CA 0.727 55.570 54.840 0.004 0.000 0.805 269 L CB 0.236 42.291 42.059 -0.006 0.000 0.963 269 L HN 0.749 nan 8.230 nan 0.000 0.459 270 E N -0.231 119.975 120.200 0.011 0.000 2.390 270 E HA 0.375 4.725 4.350 0.000 0.000 0.280 270 E C -1.242 175.367 176.600 0.016 0.000 0.992 270 E CA -0.737 55.669 56.400 0.011 0.000 0.790 270 E CB 2.355 32.059 29.700 0.006 0.000 1.248 270 E HN -0.052 nan 8.360 nan 0.000 0.447 271 R N 2.368 122.877 120.500 0.015 0.000 2.532 271 R HA 0.325 4.666 4.340 0.000 0.000 0.297 271 R C -1.562 174.748 176.300 0.016 0.000 0.984 271 R CA -0.475 55.636 56.100 0.017 0.000 0.884 271 R CB 1.614 31.924 30.300 0.017 0.000 1.182 271 R HN 0.601 nan 8.270 nan 0.000 0.442 272 E N 3.262 123.473 120.200 0.018 0.000 2.234 272 E HA 0.273 4.623 4.350 0.000 0.000 0.266 272 E C -1.551 175.062 176.600 0.020 0.000 0.877 272 E CA -0.796 55.615 56.400 0.018 0.000 0.758 272 E CB 1.713 31.424 29.700 0.018 0.000 1.170 272 E HN 0.545 nan 8.360 nan 0.000 0.415 273 D N 3.370 123.782 120.400 0.020 0.000 2.492 273 D HA 0.333 4.973 4.640 0.000 0.000 0.248 273 D C -1.286 175.029 176.300 0.025 0.000 1.101 273 D CA -0.371 53.643 54.000 0.023 0.000 0.840 273 D CB 1.187 42.000 40.800 0.022 0.000 1.209 273 D HN 0.406 nan 8.370 nan 0.000 0.524 274 K N 0.531 120.949 120.400 0.031 0.000 2.562 274 K HA 0.635 4.956 4.320 0.000 0.000 0.267 274 K C -3.282 173.345 176.600 0.045 0.000 0.938 274 K CA -2.008 54.299 56.287 0.033 0.000 0.840 274 K CB 1.974 34.491 32.500 0.028 0.000 1.390 274 K HN -0.040 nan 8.250 nan 0.000 0.428 275 P HA 0.106 nan 4.420 nan 0.000 0.271 275 P C -0.947 176.398 177.300 0.075 0.000 1.216 275 P CA -0.035 63.102 63.100 0.063 0.000 0.771 275 P CB 1.018 32.744 31.700 0.044 0.000 0.864 276 T N -1.062 113.562 114.554 0.116 0.000 2.901 276 T HA 0.805 5.155 4.350 0.000 0.000 0.293 276 T C -0.519 174.298 174.700 0.195 0.000 1.084 276 T CA -0.724 61.450 62.100 0.124 0.000 1.008 276 T CB 1.579 70.504 68.868 0.095 0.000 1.170 276 T HN 0.403 nan 8.240 nan 0.000 0.509 277 T N -1.967 112.693 114.554 0.178 0.000 2.916 277 T HA 0.732 5.083 4.350 0.000 0.000 0.292 277 T C -0.615 174.233 174.700 0.247 0.000 1.055 277 T CA -0.852 61.380 62.100 0.221 0.000 1.009 277 T CB 1.760 70.718 68.868 0.150 0.000 1.118 277 T HN 0.915 nan 8.240 nan 0.000 0.497 278 S N 0.949 116.852 115.700 0.337 0.000 2.718 278 S HA 0.418 4.888 4.470 0.000 0.000 0.294 278 S C -0.542 174.352 174.600 0.490 0.000 1.157 278 S CA -0.835 57.596 58.200 0.385 0.000 1.121 278 S CB -0.007 63.488 63.200 0.492 0.000 1.015 278 S HN 0.697 nan 8.310 nan 0.000 0.479 279 K N 4.500 125.053 120.400 0.254 0.000 2.202 279 K HA 0.390 4.710 4.320 0.000 0.000 0.264 279 K C -2.187 174.269 176.600 -0.241 0.000 1.010 279 K CA -1.764 54.583 56.287 0.099 0.000 0.940 279 K CB 0.374 32.893 32.500 0.032 0.000 0.983 279 K HN 0.485 nan 8.250 nan 0.000 0.475 280 P HA 0.037 nan 4.420 nan 0.000 0.274 280 P C -0.257 176.653 177.300 -0.650 0.000 1.237 280 P CA -0.388 61.924 63.100 -1.312 0.000 0.793 280 P CB 0.720 31.852 31.700 -0.946 0.000 0.977 281 G N 0.098 108.446 108.800 -0.753 0.000 2.562 281 G HA2 0.489 4.449 3.960 0.000 0.000 0.275 281 G HA3 0.489 4.449 3.960 0.000 0.000 0.275 281 G C -0.259 174.182 174.900 -0.765 0.000 1.196 281 G CA -0.413 44.374 45.100 -0.521 0.000 0.908 281 G HN 0.668 nan 8.290 nan 0.000 0.524 282 A N 1.101 123.407 122.820 -0.858 0.000 2.366 282 A HA 0.615 4.935 4.320 0.000 0.000 0.249 282 A C -1.581 175.520 177.584 -0.804 0.000 1.084 282 A CA -0.929 50.304 52.037 -1.339 0.000 0.794 282 A CB 0.040 18.585 19.000 -0.759 0.000 1.034 282 A HN 0.573 nan 8.150 nan 0.000 0.491 283 P HA 0.106 nan 4.420 nan 0.000 0.270 283 P C -0.599 176.541 177.300 -0.267 0.000 1.223 283 P CA 0.070 62.937 63.100 -0.388 0.000 0.785 283 P CB 0.197 31.827 31.700 -0.117 0.000 0.923 284 F N 0.898 120.780 119.950 -0.113 0.000 2.496 284 F HA 0.166 4.693 4.527 0.000 0.000 0.344 284 F C 1.337 177.090 175.800 -0.078 0.000 1.155 284 F CA 0.153 58.095 58.000 -0.097 0.000 1.302 284 F CB -0.274 38.680 39.000 -0.077 0.000 1.159 284 F HN 0.199 nan 8.300 nan 0.000 0.595 285 I N -2.418 118.252 120.570 0.167 0.000 3.294 285 I HA 0.478 4.648 4.170 0.000 0.000 0.311 285 I C 0.789 176.909 176.117 0.005 0.000 1.111 285 I CA -0.823 60.509 61.300 0.053 0.000 0.976 285 I CB 1.384 39.399 38.000 0.025 0.000 1.260 285 I HN 0.419 nan 8.210 nan 0.000 0.474 286 T N 1.108 115.636 114.554 -0.044 0.000 2.635 286 T HA -0.198 4.152 4.350 0.000 0.000 0.267 286 T C 1.946 176.596 174.700 -0.083 0.000 1.040 286 T CA 2.620 64.669 62.100 -0.085 0.000 1.156 286 T CB -0.561 68.250 68.868 -0.095 0.000 0.863 286 T HN 0.855 nan 8.240 nan 0.000 0.430 287 S N 2.016 117.683 115.700 -0.054 0.000 2.356 287 S HA -0.185 4.285 4.470 0.000 0.000 0.223 287 S C 2.349 176.915 174.600 -0.057 0.000 1.032 287 S CA 1.923 60.092 58.200 -0.051 0.000 1.005 287 S CB -1.423 61.758 63.200 -0.032 0.000 0.867 287 S HN 0.730 nan 8.310 nan 0.000 0.449 288 T N 0.474 115.017 114.554 -0.019 0.000 2.915 288 T HA 0.043 4.393 4.350 0.000 0.000 0.269 288 T C 1.715 176.326 174.700 -0.148 0.000 1.071 288 T CA 1.065 63.178 62.100 0.021 0.000 1.132 288 T CB -0.659 68.305 68.868 0.161 0.000 0.878 288 T HN 0.301 nan 8.240 nan 0.000 0.479 289 L N 0.921 121.940 121.223 -0.341 0.000 2.072 289 L HA 0.084 4.424 4.340 0.000 0.000 0.205 289 L C 2.682 179.283 176.870 -0.449 0.000 1.079 289 L CA 1.617 55.970 54.840 -0.811 0.000 0.752 289 L CB -0.810 40.909 42.059 -0.568 0.000 0.906 289 L HN 0.211 nan 8.230 nan 0.000 0.436 290 Q N -0.920 118.738 119.800 -0.237 0.000 2.096 290 Q HA -0.283 4.057 4.340 0.000 0.000 0.204 290 Q C 2.289 178.216 176.000 -0.121 0.000 0.982 290 Q CA 1.923 57.644 55.803 -0.138 0.000 0.850 290 Q CB -0.225 28.459 28.738 -0.089 0.000 0.901 290 Q HN 0.529 nan 8.270 nan 0.000 0.422 291 Q N 0.470 120.200 119.800 -0.117 0.000 2.046 291 Q HA -0.107 4.233 4.340 0.000 0.000 0.200 291 Q C 1.873 177.819 176.000 -0.090 0.000 0.975 291 Q CA 1.913 57.667 55.803 -0.082 0.000 0.836 291 Q CB -0.478 28.228 28.738 -0.052 0.000 0.896 291 Q HN 0.358 nan 8.270 nan 0.000 0.428 292 A N 0.232 122.978 122.820 -0.124 0.000 1.933 292 A HA -0.025 4.295 4.320 0.000 0.000 0.218 292 A C 2.259 179.756 177.584 -0.145 0.000 1.175 292 A CA 1.872 53.855 52.037 -0.089 0.000 0.628 292 A CB -1.067 17.916 19.000 -0.029 0.000 0.814 292 A HN 0.507 nan 8.150 nan 0.000 0.444 293 A N -0.857 121.835 122.820 -0.212 0.000 1.969 293 A HA -0.045 4.275 4.320 0.000 0.000 0.218 293 A C 2.434 179.926 177.584 -0.153 0.000 1.169 293 A CA 2.011 53.920 52.037 -0.213 0.000 0.635 293 A CB -0.805 18.125 19.000 -0.116 0.000 0.810 293 A HN 0.562 nan 8.150 nan 0.000 0.445 294 S N -0.803 114.853 115.700 -0.074 0.000 2.338 294 S HA -0.144 4.326 4.470 0.000 0.000 0.218 294 S C 2.123 176.692 174.600 -0.051 0.000 1.032 294 S CA 2.288 60.470 58.200 -0.030 0.000 0.999 294 S CB -0.691 62.491 63.200 -0.031 0.000 0.905 294 S HN 0.588 nan 8.310 nan 0.000 0.439 295 T N 2.254 116.771 114.554 -0.062 0.000 2.643 295 T HA -0.045 4.305 4.350 0.000 0.000 0.264 295 T C 1.987 176.658 174.700 -0.049 0.000 1.045 295 T CA 1.412 63.482 62.100 -0.050 0.000 1.155 295 T CB -0.306 68.539 68.868 -0.039 0.000 0.863 295 T HN 0.415 nan 8.240 nan 0.000 0.420 296 R N 0.236 120.695 120.500 -0.069 0.000 2.193 296 R HA 0.241 4.581 4.340 0.000 0.000 0.213 296 R C 1.817 178.030 176.300 -0.145 0.000 1.055 296 R CA 0.692 56.748 56.100 -0.074 0.000 0.995 296 R CB -0.035 30.240 30.300 -0.043 0.000 0.893 296 R HN 0.361 nan 8.270 nan 0.000 0.459 297 L N -2.154 118.916 121.223 -0.256 0.000 2.840 297 L HA 0.336 4.676 4.340 0.000 0.000 0.249 297 L C 0.940 177.651 176.870 -0.267 0.000 1.119 297 L CA 0.232 54.808 54.840 -0.440 0.000 0.930 297 L CB 0.912 42.328 42.059 -1.071 0.000 1.295 297 L HN 0.317 nan 8.230 nan 0.000 0.534 298 G N 0.535 109.269 108.800 -0.109 0.000 2.137 298 G HA2 -0.259 3.701 3.960 0.000 0.000 0.237 298 G HA3 -0.259 3.701 3.960 0.000 0.000 0.237 298 G C -0.067 174.985 174.900 0.253 0.000 1.002 298 G CA -0.425 44.716 45.100 0.068 0.000 0.702 298 G HN 0.061 nan 8.290 nan 0.000 0.515 299 F N 1.542 121.484 119.950 -0.013 0.000 2.427 299 F HA 0.595 5.122 4.527 0.000 0.000 0.352 299 F C 1.313 177.096 175.800 -0.028 0.000 1.100 299 F CA -0.946 57.042 58.000 -0.021 0.000 1.191 299 F CB 0.882 39.863 39.000 -0.032 0.000 1.128 299 F HN 0.198 nan 8.300 nan 0.000 0.533 300 G N 2.150 111.032 108.800 0.137 0.000 2.572 300 G HA2 0.351 4.311 3.960 0.000 0.000 0.261 300 G HA3 0.351 4.311 3.960 0.000 0.000 0.261 300 G C 0.880 175.800 174.900 0.035 0.000 1.197 300 G CA -0.675 44.459 45.100 0.057 0.000 0.870 300 G HN 0.493 nan 8.290 nan 0.000 0.548 301 V N 1.626 121.546 119.914 0.009 0.000 2.282 301 V HA -0.252 3.868 4.120 0.000 0.000 0.249 301 V C 3.005 179.085 176.094 -0.023 0.000 1.057 301 V CA 2.492 64.786 62.300 -0.010 0.000 1.032 301 V CB -0.547 31.263 31.823 -0.021 0.000 0.645 301 V HN 0.903 nan 8.190 nan 0.000 0.447 302 K N 1.141 121.524 120.400 -0.029 0.000 2.097 302 K HA -0.260 4.061 4.320 0.000 0.000 0.206 302 K C 2.131 178.693 176.600 -0.064 0.000 1.049 302 K CA 2.004 58.266 56.287 -0.042 0.000 0.933 302 K CB -0.377 32.100 32.500 -0.038 0.000 0.717 302 K HN 0.443 nan 8.250 nan 0.000 0.442 303 K N 1.119 121.466 120.400 -0.090 0.000 2.057 303 K HA -0.077 4.243 4.320 0.000 0.000 0.206 303 K C 1.974 178.472 176.600 -0.169 0.000 1.050 303 K CA 1.645 57.822 56.287 -0.184 0.000 0.935 303 K CB -0.056 32.263 32.500 -0.303 0.000 0.715 303 K HN 0.157 nan 8.250 nan 0.000 0.439 304 T N 1.536 116.062 114.554 -0.047 0.000 2.674 304 T HA -0.135 4.215 4.350 0.000 0.000 0.265 304 T C 1.799 176.495 174.700 -0.005 0.000 1.039 304 T CA 1.412 63.543 62.100 0.052 0.000 1.150 304 T CB -0.081 68.831 68.868 0.073 0.000 0.864 304 T HN 0.152 nan 8.240 nan 0.000 0.427 305 M N 0.612 120.192 119.600 -0.034 0.000 2.149 305 M HA 0.029 4.509 4.480 0.000 0.000 0.261 305 M C 2.295 178.574 176.300 -0.036 0.000 1.064 305 M CA 1.358 56.629 55.300 -0.049 0.000 1.102 305 M CB -1.224 31.342 32.600 -0.057 0.000 1.369 305 M HN 0.289 nan 8.290 nan 0.000 0.408 306 M N -0.637 118.939 119.600 -0.041 0.000 2.132 306 M HA -0.193 4.287 4.480 0.000 0.000 0.263 306 M C 1.832 178.122 176.300 -0.016 0.000 1.065 306 M CA 1.370 56.650 55.300 -0.033 0.000 1.122 306 M CB 0.027 32.593 32.600 -0.056 0.000 1.365 306 M HN 0.102 nan 8.290 nan 0.000 0.411 307 M N -0.083 119.501 119.600 -0.026 0.000 2.254 307 M HA -0.036 4.444 4.480 0.000 0.000 0.265 307 M C 2.384 178.723 176.300 0.065 0.000 1.066 307 M CA 1.559 56.868 55.300 0.014 0.000 1.123 307 M CB -1.734 30.878 32.600 0.018 0.000 1.388 307 M HN 0.405 nan 8.290 nan 0.000 0.425 308 A N -0.205 122.644 122.820 0.049 0.000 1.858 308 A HA -0.231 4.089 4.320 0.000 0.000 0.216 308 A C 2.164 179.802 177.584 0.090 0.000 1.190 308 A CA 1.991 54.062 52.037 0.058 0.000 0.617 308 A CB -0.826 18.165 19.000 -0.015 0.000 0.827 308 A HN 0.456 nan 8.150 nan 0.000 0.443 309 Q N -0.436 119.399 119.800 0.058 0.000 2.152 309 Q HA -0.238 4.102 4.340 0.000 0.000 0.206 309 Q C 2.146 178.238 176.000 0.153 0.000 0.985 309 Q CA 2.318 58.187 55.803 0.111 0.000 0.863 309 Q CB -0.245 28.531 28.738 0.063 0.000 0.904 309 Q HN 0.549 nan 8.270 nan 0.000 0.422 310 R N -0.442 120.122 120.500 0.106 0.000 2.066 310 R HA -0.018 4.323 4.340 0.000 0.000 0.232 310 R C 2.096 178.485 176.300 0.149 0.000 1.131 310 R CA 1.541 57.702 56.100 0.100 0.000 0.955 310 R CB -0.566 29.776 30.300 0.071 0.000 0.851 310 R HN 0.407 nan 8.270 nan 0.000 0.432 311 L N -0.610 120.729 121.223 0.193 0.000 2.083 311 L HA -0.187 4.153 4.340 0.000 0.000 0.209 311 L C 2.161 179.204 176.870 0.288 0.000 1.083 311 L CA 1.363 56.375 54.840 0.287 0.000 0.752 311 L CB -0.595 41.641 42.059 0.295 0.000 0.899 311 L HN 0.273 nan 8.230 nan 0.000 0.433 312 Y N 1.297 121.667 120.300 0.116 0.000 2.109 312 Y HA -0.238 4.312 4.550 0.000 0.000 0.285 312 Y C 2.431 178.363 175.900 0.054 0.000 1.131 312 Y CA 1.569 59.723 58.100 0.090 0.000 1.121 312 Y CB -0.358 38.151 38.460 0.081 0.000 0.987 312 Y HN 0.139 nan 8.280 nan 0.000 0.495 313 E N -0.154 119.968 120.200 -0.130 0.000 2.331 313 E HA -0.173 4.177 4.350 0.000 0.000 0.199 313 E C 1.769 178.236 176.600 -0.222 0.000 1.008 313 E CA 0.731 56.982 56.400 -0.249 0.000 0.843 313 E CB -0.245 29.423 29.700 -0.054 0.000 0.761 313 E HN 0.545 nan 8.360 nan 0.000 0.507 314 A N 0.040 122.764 122.820 -0.159 0.000 2.275 314 A HA 0.324 4.644 4.320 0.000 0.000 0.212 314 A C 1.623 178.900 177.584 -0.511 0.000 1.201 314 A CA 0.572 52.462 52.037 -0.244 0.000 0.843 314 A CB -0.040 18.930 19.000 -0.050 0.000 0.873 314 A HN 0.275 nan 8.150 nan 0.000 0.492 315 G N -1.826 106.751 108.800 -0.373 0.000 2.160 315 G HA2 -0.350 3.610 3.960 0.000 0.000 0.251 315 G HA3 -0.350 3.610 3.960 0.000 0.000 0.251 315 G C 0.467 175.207 174.900 -0.267 0.000 1.008 315 G CA 0.859 45.765 45.100 -0.324 0.000 0.724 315 G HN 0.501 nan 8.290 nan 0.000 0.514 316 Y N -0.197 120.131 120.300 0.047 0.000 2.397 316 Y HA 0.389 4.940 4.550 0.000 0.000 0.292 316 Y C 1.934 177.974 175.900 0.235 0.000 1.115 316 Y CA 0.838 58.997 58.100 0.098 0.000 1.208 316 Y CB 0.184 38.645 38.460 0.001 0.000 1.046 316 Y HN 0.646 nan 8.280 nan 0.000 0.552 317 I N -3.063 117.726 120.570 0.365 0.000 3.042 317 I HA 0.595 4.765 4.170 0.000 0.000 0.310 317 I C 0.161 176.447 176.117 0.282 0.000 1.117 317 I CA -1.276 60.199 61.300 0.292 0.000 1.003 317 I CB 1.906 40.073 38.000 0.278 0.000 1.228 317 I HN -0.116 nan 8.210 nan 0.000 0.443 318 T N -0.141 114.518 114.554 0.174 0.000 2.726 318 T HA 0.194 4.544 4.350 0.000 0.000 0.294 318 T C -0.086 174.694 174.700 0.133 0.000 1.013 318 T CA -0.071 62.141 62.100 0.187 0.000 0.996 318 T CB 0.308 69.228 68.868 0.086 0.000 1.016 318 T HN 0.530 nan 8.240 nan 0.000 0.529 319 Y N 2.886 123.098 120.300 -0.147 0.000 2.881 319 Y HA 0.037 4.588 4.550 0.000 0.000 0.335 319 Y C 1.673 177.394 175.900 -0.298 0.000 1.263 319 Y CA -0.810 56.964 58.100 -0.545 0.000 1.572 319 Y CB 0.376 38.586 38.460 -0.417 0.000 1.237 319 Y HN 0.637 nan 8.280 nan 0.000 0.568 320 M N 4.921 124.038 119.600 -0.806 0.000 2.618 320 M HA 0.191 4.671 4.480 0.000 0.000 0.240 320 M C -0.603 175.375 176.300 -0.536 0.000 1.123 320 M CA 1.130 56.124 55.300 -0.510 0.000 1.060 320 M CB -0.368 32.036 32.600 -0.326 0.000 1.535 320 M HN 0.549 nan 8.290 nan 0.000 0.507 321 R N 1.207 121.210 120.500 -0.829 0.000 2.335 321 R HA 0.494 4.834 4.340 0.000 0.000 0.302 321 R C -0.828 175.390 176.300 -0.137 0.000 1.147 321 R CA -0.006 55.841 56.100 -0.422 0.000 1.111 321 R CB 1.181 31.250 30.300 -0.385 0.000 1.122 321 R HN 0.271 nan 8.270 nan 0.000 0.557 322 T N -0.558 113.943 114.554 -0.089 0.000 2.868 322 T HA 0.246 4.596 4.350 0.000 0.000 0.306 322 T C -0.736 173.951 174.700 -0.022 0.000 1.224 322 T CA -0.547 61.542 62.100 -0.019 0.000 1.012 322 T CB 1.657 70.530 68.868 0.009 0.000 1.221 322 T HN 0.343 nan 8.240 nan 0.000 0.499 323 D N 1.404 121.795 120.400 -0.014 0.000 2.513 323 D HA 0.215 4.855 4.640 0.000 0.000 0.222 323 D C -0.103 176.202 176.300 0.008 0.000 1.210 323 D CA 0.011 54.007 54.000 -0.007 0.000 0.825 323 D CB 1.044 41.836 40.800 -0.013 0.000 1.037 323 D HN 0.365 nan 8.370 nan 0.000 0.506 324 S N 0.437 116.148 115.700 0.018 0.000 2.451 324 S HA 0.268 4.738 4.470 0.000 0.000 0.301 324 S C 1.139 175.769 174.600 0.050 0.000 1.116 324 S CA -0.445 57.781 58.200 0.045 0.000 1.093 324 S CB 1.089 64.331 63.200 0.069 0.000 1.017 324 S HN 0.109 nan 8.310 nan 0.000 0.482 325 T N 1.564 116.152 114.554 0.057 0.000 3.144 325 T HA 0.219 4.570 4.350 0.000 0.000 0.249 325 T C 0.505 175.259 174.700 0.090 0.000 1.089 325 T CA -0.443 61.689 62.100 0.053 0.000 0.989 325 T CB -0.480 68.421 68.868 0.054 0.000 0.992 325 T HN 0.486 nan 8.240 nan 0.000 0.540 326 N N 1.900 120.657 118.700 0.095 0.000 2.416 326 N HA 0.315 5.055 4.740 0.000 0.000 0.246 326 N C -0.682 174.893 175.510 0.108 0.000 1.260 326 N CA 0.140 53.251 53.050 0.103 0.000 0.897 326 N CB 0.674 39.221 38.487 0.100 0.000 1.110 326 N HN 0.396 nan 8.380 nan 0.000 0.439 327 L N 0.890 122.182 121.223 0.115 0.000 2.438 327 L HA 0.235 4.575 4.340 0.000 0.000 0.270 327 L C 0.392 177.327 176.870 0.109 0.000 0.972 327 L CA -0.831 54.091 54.840 0.136 0.000 0.831 327 L CB 1.843 44.012 42.059 0.185 0.000 1.273 327 L HN 0.535 nan 8.230 nan 0.000 0.405 328 S N 1.488 117.248 115.700 0.100 0.000 2.576 328 S HA 0.058 4.528 4.470 0.000 0.000 0.272 328 S C 0.854 175.502 174.600 0.081 0.000 1.352 328 S CA -0.401 57.846 58.200 0.077 0.000 1.021 328 S CB 1.223 64.465 63.200 0.069 0.000 0.887 328 S HN 0.648 nan 8.310 nan 0.000 0.542 329 Q N 0.951 120.786 119.800 0.059 0.000 2.096 329 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 329 Q C 1.526 177.566 176.000 0.068 0.000 0.982 329 Q CA 1.891 57.727 55.803 0.055 0.000 0.850 329 Q CB -0.607 28.154 28.738 0.039 0.000 0.901 329 Q HN 0.789 nan 8.270 nan 0.000 0.422 330 D N -0.024 120.419 120.400 0.071 0.000 2.097 330 D HA -0.112 4.529 4.640 0.000 0.000 0.195 330 D C 1.731 178.101 176.300 0.116 0.000 0.989 330 D CA 1.377 55.425 54.000 0.082 0.000 0.827 330 D CB -0.083 40.761 40.800 0.072 0.000 0.966 330 D HN 0.230 nan 8.370 nan 0.000 0.456 331 A N 0.769 123.672 122.820 0.138 0.000 1.865 331 A HA -0.180 4.140 4.320 0.000 0.000 0.217 331 A C 2.599 180.337 177.584 0.257 0.000 1.191 331 A CA 1.683 53.858 52.037 0.231 0.000 0.623 331 A CB -0.906 18.236 19.000 0.237 0.000 0.826 331 A HN 0.150 nan 8.150 nan 0.000 0.444 332 V N 1.122 121.131 119.914 0.158 0.000 2.255 332 V HA -0.303 3.817 4.120 0.000 0.000 0.247 332 V C 2.337 178.467 176.094 0.061 0.000 1.051 332 V CA 2.203 64.549 62.300 0.076 0.000 1.018 332 V CB -1.022 30.832 31.823 0.052 0.000 0.641 332 V HN 0.578 nan 8.190 nan 0.000 0.445 333 N N -0.225 118.520 118.700 0.075 0.000 2.149 333 N HA -0.207 4.533 4.740 0.000 0.000 0.188 333 N C 1.837 177.404 175.510 0.095 0.000 1.019 333 N CA 2.028 55.120 53.050 0.071 0.000 0.857 333 N CB -0.363 38.163 38.487 0.066 0.000 0.997 333 N HN 0.563 nan 8.380 nan 0.000 0.426 334 M N 0.618 120.294 119.600 0.127 0.000 2.065 334 M HA -0.130 4.350 4.480 0.000 0.000 0.259 334 M C 2.121 178.528 176.300 0.178 0.000 1.069 334 M CA 1.554 56.952 55.300 0.164 0.000 1.110 334 M CB -0.240 32.479 32.600 0.199 0.000 1.328 334 M HN -0.064 nan 8.290 nan 0.000 0.405 335 V N 0.622 120.615 119.914 0.131 0.000 2.515 335 V HA -0.221 3.899 4.120 0.000 0.000 0.250 335 V C 2.257 178.382 176.094 0.051 0.000 1.058 335 V CA 1.865 64.168 62.300 0.006 0.000 1.064 335 V CB -0.569 30.971 31.823 -0.471 0.000 0.675 335 V HN 0.547 nan 8.190 nan 0.000 0.461 336 R N -0.124 120.399 120.500 0.039 0.000 2.115 336 R HA -0.053 4.287 4.340 0.000 0.000 0.230 336 R C 2.319 178.685 176.300 0.110 0.000 1.111 336 R CA 1.254 57.393 56.100 0.064 0.000 0.976 336 R CB -0.749 29.576 30.300 0.042 0.000 0.870 336 R HN 0.617 nan 8.270 nan 0.000 0.445 337 G N 0.074 108.946 108.800 0.121 0.000 2.402 337 G HA2 -0.322 3.638 3.960 0.000 0.000 0.216 337 G HA3 -0.322 3.638 3.960 0.000 0.000 0.216 337 G C 1.205 176.187 174.900 0.138 0.000 1.162 337 G CA 0.492 45.662 45.100 0.115 0.000 0.777 337 G HN 0.319 nan 8.290 nan 0.000 0.539 338 Y N 1.302 121.651 120.300 0.080 0.000 2.145 338 Y HA -0.102 4.448 4.550 0.000 0.000 0.286 338 Y C 2.627 178.592 175.900 0.108 0.000 1.145 338 Y CA 1.518 59.677 58.100 0.098 0.000 1.148 338 Y CB -0.213 38.328 38.460 0.135 0.000 0.981 338 Y HN 0.174 nan 8.280 nan 0.000 0.507 339 I N -0.741 120.048 120.570 0.366 0.000 2.208 339 I HA -0.381 3.789 4.170 0.000 0.000 0.245 339 I C 2.458 178.715 176.117 0.232 0.000 1.097 339 I CA 1.692 63.234 61.300 0.404 0.000 1.363 339 I CB -0.611 37.576 38.000 0.310 0.000 1.051 339 I HN 0.154 nan 8.210 nan 0.000 0.413 340 S N 0.409 116.189 115.700 0.133 0.000 2.370 340 S HA -0.194 4.276 4.470 0.000 0.000 0.226 340 S C 1.556 176.159 174.600 0.004 0.000 1.033 340 S CA 1.560 59.809 58.200 0.083 0.000 1.011 340 S CB -0.302 62.936 63.200 0.062 0.000 0.852 340 S HN 0.456 nan 8.310 nan 0.000 0.457 341 D N 1.180 121.534 120.400 -0.076 0.000 2.194 341 D HA 0.041 4.681 4.640 0.000 0.000 0.204 341 D C 1.377 177.509 176.300 -0.279 0.000 0.964 341 D CA 0.728 54.635 54.000 -0.156 0.000 0.846 341 D CB -0.306 40.388 40.800 -0.176 0.000 0.962 341 D HN 0.367 nan 8.370 nan 0.000 0.490 342 N N -0.710 117.708 118.700 -0.469 0.000 2.254 342 N HA 0.062 4.803 4.740 0.000 0.000 0.190 342 N C -0.295 174.633 175.510 -0.969 0.000 1.107 342 N CA 0.192 52.773 53.050 -0.782 0.000 0.869 342 N CB 0.956 38.739 38.487 -1.172 0.000 0.983 342 N HN 0.099 nan 8.380 nan 0.000 0.487 343 F N -0.135 119.749 119.950 -0.111 0.000 2.629 343 F HA 0.502 5.029 4.527 0.000 0.000 0.316 343 F C 1.154 176.963 175.800 0.015 0.000 1.081 343 F CA -1.267 56.642 58.000 -0.152 0.000 0.954 343 F CB 0.347 39.175 39.000 -0.286 0.000 1.337 343 F HN -0.240 nan 8.300 nan 0.000 0.474 344 G N 0.437 109.446 108.800 0.347 0.000 2.744 344 G HA2 0.137 4.097 3.960 0.000 0.000 0.257 344 G HA3 0.137 4.097 3.960 0.000 0.000 0.257 344 G C 0.665 175.787 174.900 0.371 0.000 1.244 344 G CA -0.122 45.203 45.100 0.376 0.000 0.916 344 G HN 0.672 nan 8.290 nan 0.000 0.564 345 K N -0.430 120.100 120.400 0.217 0.000 2.217 345 K HA 0.036 4.356 4.320 0.000 0.000 0.202 345 K C 2.193 178.854 176.600 0.102 0.000 1.051 345 K CA 1.237 57.606 56.287 0.136 0.000 0.952 345 K CB -0.112 32.425 32.500 0.062 0.000 0.736 345 K HN 0.455 nan 8.250 nan 0.000 0.453 346 K N -0.720 119.708 120.400 0.048 0.000 2.442 346 K HA -0.109 4.211 4.320 0.000 0.000 0.198 346 K C 0.938 177.464 176.600 -0.123 0.000 1.042 346 K CA 0.973 57.138 56.287 -0.204 0.000 0.958 346 K CB -0.063 32.113 32.500 -0.539 0.000 0.766 346 K HN 0.231 nan 8.250 nan 0.000 0.474 347 Y N -0.156 120.270 120.300 0.210 0.000 2.482 347 Y HA 0.086 4.636 4.550 0.000 0.000 0.270 347 Y C 0.393 176.370 175.900 0.129 0.000 1.152 347 Y CA -0.307 57.926 58.100 0.222 0.000 1.292 347 Y CB 0.437 38.989 38.460 0.153 0.000 1.070 347 Y HN -0.057 nan 8.280 nan 0.000 0.528 348 L N 2.497 123.847 121.223 0.211 0.000 2.276 348 L HA 0.524 4.864 4.340 0.000 0.000 0.286 348 L C -2.710 174.203 176.870 0.071 0.000 1.024 348 L CA -2.513 52.409 54.840 0.136 0.000 0.826 348 L CB 0.625 42.761 42.059 0.128 0.000 1.211 348 L HN -0.226 nan 8.230 nan 0.000 0.422 349 P HA 0.024 nan 4.420 nan 0.000 0.267 349 P C 0.288 177.593 177.300 0.009 0.000 1.200 349 P CA 0.025 63.137 63.100 0.020 0.000 0.772 349 P CB 0.650 32.355 31.700 0.007 0.000 0.855 350 E N 1.781 121.979 120.200 -0.004 0.000 2.085 350 E HA -0.126 4.224 4.350 0.000 0.000 0.194 350 E C 0.097 176.693 176.600 -0.007 0.000 0.994 350 E CA 1.115 57.511 56.400 -0.006 0.000 0.801 350 E CB 0.030 29.721 29.700 -0.015 0.000 0.743 350 E HN 0.539 nan 8.360 nan 0.000 0.453 351 S N -0.149 115.542 115.700 -0.015 0.000 2.566 351 S HA 0.581 5.051 4.470 0.000 0.000 0.298 351 S C -2.656 171.927 174.600 -0.029 0.000 1.083 351 S CA -1.819 56.369 58.200 -0.020 0.000 0.978 351 S CB 1.757 64.941 63.200 -0.028 0.000 1.073 351 S HN -0.107 nan 8.310 nan 0.000 0.491 352 P HA 0.205 nan 4.420 nan 0.000 0.270 352 P C -0.847 176.407 177.300 -0.077 0.000 1.227 352 P CA -0.298 62.780 63.100 -0.038 0.000 0.788 352 P CB 0.272 31.958 31.700 -0.024 0.000 0.926 353 N N 1.683 120.326 118.700 -0.096 0.000 2.419 353 N HA 0.208 4.948 4.740 0.000 0.000 0.277 353 N C -0.370 174.966 175.510 -0.291 0.000 1.006 353 N CA -0.308 52.605 53.050 -0.228 0.000 0.923 353 N CB 0.754 39.112 38.487 -0.215 0.000 1.140 353 N HN 0.326 nan 8.380 nan 0.000 0.488 354 Q N 1.690 121.253 119.800 -0.395 0.000 2.266 354 Q HA 0.440 4.780 4.340 0.000 0.000 0.261 354 Q C -0.905 174.776 176.000 -0.532 0.000 0.985 354 Q CA -0.445 55.193 55.803 -0.276 0.000 0.873 354 Q CB 1.763 30.420 28.738 -0.135 0.000 1.306 354 Q HN 0.490 nan 8.270 nan 0.000 0.447 355 Y N -0.592 119.686 120.300 -0.037 0.000 2.524 355 Y HA 0.588 5.138 4.550 0.000 0.000 0.344 355 Y C 0.276 176.162 175.900 -0.024 0.000 1.012 355 Y CA -1.052 57.023 58.100 -0.042 0.000 1.068 355 Y CB 1.676 40.102 38.460 -0.057 0.000 1.249 355 Y HN 0.659 nan 8.280 nan 0.000 0.468 356 A N 1.692 124.580 122.820 0.113 0.000 2.407 356 A HA 0.599 4.919 4.320 0.000 0.000 0.248 356 A C 0.092 177.721 177.584 0.074 0.000 1.082 356 A CA 0.378 52.454 52.037 0.065 0.000 0.785 356 A CB -0.082 18.943 19.000 0.041 0.000 1.020 356 A HN 0.822 nan 8.150 nan 0.000 0.489 364 A N 1.018 123.729 122.820 -0.182 0.000 1.879 364 A HA -0.346 3.974 4.320 0.000 0.000 0.234 364 A C 0.922 178.469 177.584 -0.061 0.000 1.742 364 A CA 2.731 54.724 52.037 -0.073 0.000 0.775 364 A CB -0.855 18.186 19.000 0.067 0.000 0.849 364 A HN 0.918 nan 8.150 nan 0.000 0.487 365 H N -2.175 116.919 119.070 0.040 0.000 3.615 365 H HA -0.070 4.486 4.556 0.000 0.000 0.166 365 H C 0.076 175.428 175.328 0.040 0.000 0.882 365 H CA 1.185 57.253 56.048 0.033 0.000 1.228 365 H CB -1.323 28.453 29.762 0.023 0.000 0.936 365 H HN 0.775 nan 8.280 nan 0.000 0.421 366 E N -0.451 119.834 120.200 0.142 0.000 2.366 366 E HA 0.688 5.038 4.350 0.000 0.000 0.278 366 E C -0.427 176.217 176.600 0.074 0.000 0.923 366 E CA -0.044 56.419 56.400 0.105 0.000 0.761 366 E CB 2.730 32.489 29.700 0.097 0.000 1.231 366 E HN 0.259 nan 8.360 nan 0.000 0.443 367 A N 2.584 125.442 122.820 0.063 0.000 2.346 367 A HA 0.384 4.704 4.320 0.000 0.000 0.252 367 A C 0.161 177.763 177.584 0.029 0.000 1.089 367 A CA -0.202 51.863 52.037 0.045 0.000 0.797 367 A CB 0.145 19.169 19.000 0.041 0.000 1.047 367 A HN 0.548 nan 8.150 nan 0.000 0.494 368 I N 1.050 121.642 120.570 0.037 0.000 2.452 368 I HA 0.374 4.544 4.170 0.000 0.000 0.287 368 I C 0.686 176.800 176.117 -0.005 0.000 1.079 368 I CA 0.304 61.619 61.300 0.026 0.000 1.387 368 I CB 0.113 38.142 38.000 0.048 0.000 1.404 368 I HN 0.854 nan 8.210 nan 0.000 0.522 369 R N 6.856 127.293 120.500 -0.104 0.000 2.733 369 R HA 0.593 4.933 4.340 0.000 0.000 0.272 369 R C -3.176 172.949 176.300 -0.292 0.000 1.029 369 R CA -1.799 54.091 56.100 -0.350 0.000 0.888 369 R CB 1.151 31.000 30.300 -0.753 0.000 1.251 369 R HN 0.141 nan 8.270 nan 0.000 0.464 370 P HA 0.096 nan 4.420 nan 0.000 0.275 370 P C -0.181 177.094 177.300 -0.042 0.000 1.227 370 P CA -0.290 62.791 63.100 -0.032 0.000 0.781 370 P CB 1.587 33.335 31.700 0.080 0.000 0.906 371 S N 0.473 116.253 115.700 0.134 0.000 2.399 371 S HA -0.096 4.374 4.470 0.000 0.000 0.231 371 S C 0.745 175.410 174.600 0.109 0.000 1.022 371 S CA 1.327 59.585 58.200 0.095 0.000 0.983 371 S CB -0.358 62.910 63.200 0.114 0.000 0.803 371 S HN 0.621 nan 8.310 nan 0.000 0.480 372 D N -0.065 120.450 120.400 0.191 0.000 2.686 372 D HA 0.299 4.939 4.640 0.000 0.000 0.249 372 D C 0.598 177.084 176.300 0.311 0.000 1.260 372 D CA -0.406 53.724 54.000 0.216 0.000 0.910 372 D CB 1.809 42.731 40.800 0.204 0.000 1.323 372 D HN -0.127 nan 8.370 nan 0.000 0.561 373 V N 3.772 123.868 119.914 0.303 0.000 2.594 373 V HA -0.156 3.964 4.120 0.000 0.000 0.253 373 V C 1.932 178.317 176.094 0.485 0.000 1.069 373 V CA 1.154 63.683 62.300 0.382 0.000 1.082 373 V CB -0.408 31.553 31.823 0.231 0.000 0.680 373 V HN 0.591 nan 8.190 nan 0.000 0.469 374 N N 0.116 119.043 118.700 0.378 0.000 2.459 374 N HA -0.021 4.719 4.740 0.000 0.000 0.181 374 N C 0.601 176.262 175.510 0.251 0.000 1.046 374 N CA 0.481 53.740 53.050 0.347 0.000 0.904 374 N CB 0.165 38.812 38.487 0.266 0.000 0.964 374 N HN 0.342 nan 8.380 nan 0.000 0.444 375 V N 3.394 123.461 119.914 0.255 0.000 2.432 375 V HA 0.136 4.256 4.120 0.000 0.000 0.271 375 V C 0.421 176.579 176.094 0.106 0.000 1.046 375 V CA -0.041 62.352 62.300 0.155 0.000 0.945 375 V CB 0.971 32.897 31.823 0.173 0.000 0.992 375 V HN 0.082 nan 8.190 nan 0.000 0.471 376 M N 3.302 122.866 119.600 -0.060 0.000 2.409 376 M HA 0.447 4.927 4.480 0.000 0.000 0.329 376 M C 1.318 177.515 176.300 -0.172 0.000 1.180 376 M CA -0.469 54.710 55.300 -0.203 0.000 1.053 376 M CB 1.087 33.536 32.600 -0.252 0.000 1.586 376 M HN 0.635 nan 8.290 nan 0.000 0.461 377 A N 1.797 124.579 122.820 -0.064 0.000 1.917 377 A HA -0.181 4.139 4.320 0.000 0.000 0.219 377 A C 1.789 179.272 177.584 -0.168 0.000 1.182 377 A CA 2.007 54.002 52.037 -0.070 0.000 0.633 377 A CB -0.564 18.520 19.000 0.140 0.000 0.819 377 A HN 0.890 nan 8.150 nan 0.000 0.448 378 E N 0.601 120.725 120.200 -0.128 0.000 2.130 378 E HA -0.131 4.219 4.350 0.000 0.000 0.196 378 E C 1.803 178.333 176.600 -0.116 0.000 0.998 378 E CA 1.518 57.855 56.400 -0.105 0.000 0.806 378 E CB -0.282 29.366 29.700 -0.087 0.000 0.738 378 E HN 0.727 nan 8.360 nan 0.000 0.459 379 S N -0.272 115.345 115.700 -0.138 0.000 2.552 379 S HA 0.244 4.714 4.470 0.000 0.000 0.246 379 S C 0.916 175.415 174.600 -0.169 0.000 1.019 379 S CA -0.471 57.658 58.200 -0.118 0.000 1.045 379 S CB -0.319 62.834 63.200 -0.078 0.000 0.784 379 S HN 0.044 nan 8.310 nan 0.000 0.453 380 L N 1.100 122.163 121.223 -0.266 0.000 1.851 380 L HA 0.127 4.467 4.340 0.000 0.000 0.228 380 L C 1.550 178.310 176.870 -0.184 0.000 1.095 380 L CA 1.368 55.961 54.840 -0.412 0.000 1.147 380 L CB -0.353 41.357 42.059 -0.582 0.000 1.019 380 L HN 0.655 nan 8.230 nan 0.000 0.580 381 K N -2.339 117.978 120.400 -0.138 0.000 2.181 381 K HA 0.026 4.346 4.320 0.000 0.000 0.341 381 K C -0.336 176.252 176.600 -0.021 0.000 0.699 381 K CA -0.368 55.900 56.287 -0.032 0.000 0.468 381 K CB -0.197 32.336 32.500 0.054 0.000 2.330 381 K HN -0.048 nan 8.250 nan 0.000 0.838 382 D N 1.318 121.728 120.400 0.017 0.000 2.400 382 D HA 0.126 4.766 4.640 0.000 0.000 0.243 382 D C -0.193 176.116 176.300 0.015 0.000 1.184 382 D CA 0.524 54.533 54.000 0.015 0.000 0.853 382 D CB 0.019 40.834 40.800 0.024 0.000 0.944 382 D HN 0.167 nan 8.370 nan 0.000 0.501 383 M N 1.302 120.895 119.600 -0.011 0.000 2.188 383 M HA 0.163 4.643 4.480 0.000 0.000 0.357 383 M C 0.792 177.077 176.300 -0.024 0.000 1.204 383 M CA -0.608 54.681 55.300 -0.018 0.000 1.095 383 M CB 1.268 33.812 32.600 -0.093 0.000 1.604 383 M HN 0.027 nan 8.290 nan 0.000 0.464 384 E N 1.748 121.943 120.200 -0.007 0.000 2.397 384 E HA 0.448 4.798 4.350 0.000 0.000 0.254 384 E C 0.779 177.382 176.600 0.006 0.000 1.231 384 E CA -0.305 56.093 56.400 -0.004 0.000 0.954 384 E CB 0.470 30.166 29.700 -0.006 0.000 1.024 384 E HN 0.639 nan 8.360 nan 0.000 0.481 385 A N 1.647 124.476 122.820 0.015 0.000 1.884 385 A HA -0.296 4.024 4.320 0.000 0.000 0.219 385 A C 1.674 179.311 177.584 0.088 0.000 1.197 385 A CA 2.304 54.364 52.037 0.038 0.000 0.637 385 A CB -0.948 18.076 19.000 0.040 0.000 0.827 385 A HN 0.751 nan 8.150 nan 0.000 0.450 386 D N -0.216 120.248 120.400 0.107 0.000 2.178 386 D HA -0.015 4.625 4.640 0.000 0.000 0.201 386 D C 2.110 178.555 176.300 0.242 0.000 0.980 386 D CA 1.426 55.569 54.000 0.238 0.000 0.842 386 D CB -0.434 40.373 40.800 0.010 0.000 0.948 386 D HN 0.480 nan 8.370 nan 0.000 0.472 387 A N 0.607 123.497 122.820 0.116 0.000 1.968 387 A HA -0.165 4.155 4.320 0.000 0.000 0.217 387 A C 2.102 179.756 177.584 0.116 0.000 1.169 387 A CA 0.992 53.097 52.037 0.114 0.000 0.638 387 A CB -0.383 18.651 19.000 0.057 0.000 0.812 387 A HN 0.175 nan 8.150 nan 0.000 0.446 388 Q N -0.484 119.357 119.800 0.068 0.000 2.123 388 Q HA -0.109 4.231 4.340 0.000 0.000 0.199 388 Q C 2.010 178.082 176.000 0.120 0.000 0.966 388 Q CA 1.379 57.206 55.803 0.040 0.000 0.845 388 Q CB -0.131 28.598 28.738 -0.014 0.000 0.907 388 Q HN 0.602 nan 8.270 nan 0.000 0.439 389 K N 0.411 120.888 120.400 0.128 0.000 2.057 389 K HA -0.120 4.200 4.320 0.000 0.000 0.206 389 K C 2.035 178.699 176.600 0.108 0.000 1.050 389 K CA 0.613 56.962 56.287 0.103 0.000 0.935 389 K CB -0.065 32.487 32.500 0.087 0.000 0.715 389 K HN 0.059 nan 8.250 nan 0.000 0.439 390 L N 0.440 121.772 121.223 0.182 0.000 2.131 390 L HA -0.189 4.151 4.340 0.000 0.000 0.210 390 L C 2.088 179.059 176.870 0.168 0.000 1.092 390 L CA 1.554 56.492 54.840 0.163 0.000 0.759 390 L CB -0.502 41.710 42.059 0.255 0.000 0.903 390 L HN 0.173 nan 8.230 nan 0.000 0.435 391 Y N -0.067 120.283 120.300 0.083 0.000 2.163 391 Y HA -0.281 4.269 4.550 0.000 0.000 0.288 391 Y C 2.761 178.750 175.900 0.148 0.000 1.136 391 Y CA 2.190 60.346 58.100 0.094 0.000 1.147 391 Y CB -0.284 38.182 38.460 0.011 0.000 0.987 391 Y HN 0.398 nan 8.280 nan 0.000 0.509 392 Q N -0.234 119.670 119.800 0.173 0.000 2.096 392 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 392 Q C 2.217 178.313 176.000 0.160 0.000 0.982 392 Q CA 1.978 57.855 55.803 0.122 0.000 0.850 392 Q CB -0.393 28.402 28.738 0.095 0.000 0.901 392 Q HN 0.563 nan 8.270 nan 0.000 0.422 393 L N 0.611 121.913 121.223 0.132 0.000 2.017 393 L HA -0.151 4.189 4.340 0.000 0.000 0.208 393 L C 2.032 179.081 176.870 0.298 0.000 1.073 393 L CA 1.661 56.611 54.840 0.184 0.000 0.745 393 L CB -0.434 41.689 42.059 0.106 0.000 0.894 393 L HN 0.327 nan 8.230 nan 0.000 0.432 394 I N -1.978 118.725 120.570 0.222 0.000 2.252 394 I HA -0.298 3.872 4.170 0.000 0.000 0.245 394 I C 2.278 178.439 176.117 0.074 0.000 1.102 394 I CA 1.642 63.086 61.300 0.240 0.000 1.385 394 I CB -0.464 37.587 38.000 0.085 0.000 1.064 394 I HN 0.495 nan 8.210 nan 0.000 0.414 395 W N 2.119 123.265 121.300 -0.256 0.000 2.354 395 W HA -0.199 4.461 4.660 0.000 0.000 0.315 395 W C 2.728 179.222 176.519 -0.043 0.000 1.206 395 W CA 1.499 58.702 57.345 -0.238 0.000 1.290 395 W CB -0.151 29.073 29.460 -0.393 0.000 1.152 395 W HN -0.120 nan 8.180 nan 0.000 0.489 396 R N -0.323 120.343 120.500 0.276 0.000 2.081 396 R HA -0.234 4.106 4.340 0.000 0.000 0.235 396 R C 2.189 178.424 176.300 -0.109 0.000 1.131 396 R CA 1.868 58.041 56.100 0.120 0.000 0.960 396 R CB -0.769 29.689 30.300 0.263 0.000 0.856 396 R HN 0.203 nan 8.270 nan 0.000 0.436 397 Q N 0.287 120.005 119.800 -0.136 0.000 2.124 397 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 397 Q C 1.686 177.467 176.000 -0.364 0.000 0.977 397 Q CA 1.579 57.145 55.803 -0.395 0.000 0.850 397 Q CB -0.300 27.861 28.738 -0.961 0.000 0.901 397 Q HN 0.303 nan 8.270 nan 0.000 0.429 398 F N -0.651 119.041 119.950 -0.429 0.000 2.113 398 F HA -0.130 4.397 4.527 0.000 0.000 0.297 398 F C 1.760 177.320 175.800 -0.400 0.000 1.103 398 F CA 1.379 59.144 58.000 -0.393 0.000 1.248 398 F CB -0.502 38.282 39.000 -0.361 0.000 0.999 398 F HN -0.032 nan 8.300 nan 0.000 0.475 399 V N 0.603 120.123 119.914 -0.656 0.000 2.358 399 V HA -0.237 3.883 4.120 0.000 0.000 0.246 399 V C 2.772 178.613 176.094 -0.422 0.000 1.047 399 V CA 1.713 63.586 62.300 -0.712 0.000 1.035 399 V CB -1.578 29.725 31.823 -0.867 0.000 0.658 399 V HN 0.474 nan 8.190 nan 0.000 0.452 400 A N 0.222 122.860 122.820 -0.303 0.000 1.972 400 A HA -0.263 4.057 4.320 0.000 0.000 0.219 400 A C 2.368 179.823 177.584 -0.215 0.000 1.169 400 A CA 1.869 53.820 52.037 -0.143 0.000 0.635 400 A CB -1.082 17.915 19.000 -0.006 0.000 0.810 400 A HN 0.824 nan 8.150 nan 0.000 0.446 401 C N -1.958 117.145 119.300 -0.329 0.000 2.437 401 C HA 0.031 4.491 4.460 0.000 0.000 0.283 401 C C 1.699 176.635 174.990 -0.090 0.000 1.424 401 C CA 0.892 59.743 59.018 -0.279 0.000 1.782 401 C CB -0.953 26.530 27.740 -0.429 0.000 1.833 401 C HN 0.527 nan 8.230 nan 0.000 0.532 402 Q N 0.153 119.845 119.800 -0.180 0.000 2.219 402 Q HA 0.430 4.770 4.340 0.000 0.000 0.209 402 Q C 0.375 176.347 176.000 -0.046 0.000 0.854 402 Q CA 0.236 55.969 55.803 -0.117 0.000 0.960 402 Q CB 0.291 28.900 28.738 -0.216 0.000 1.116 402 Q HN 0.754 nan 8.270 nan 0.000 0.500 403 M N 0.363 119.953 119.600 -0.015 0.000 2.494 403 M HA 0.246 4.726 4.480 0.000 0.000 0.300 403 M C 0.649 177.023 176.300 0.123 0.000 1.189 403 M CA -0.463 54.882 55.300 0.075 0.000 0.982 403 M CB 1.172 33.827 32.600 0.090 0.000 1.534 403 M HN -0.075 nan 8.290 nan 0.000 0.488 404 T N -1.054 113.602 114.554 0.170 0.000 2.813 404 T HA 0.361 4.711 4.350 0.000 0.000 0.297 404 T C -2.598 172.268 174.700 0.278 0.000 1.036 404 T CA -1.456 60.755 62.100 0.184 0.000 1.044 404 T CB -0.094 68.890 68.868 0.192 0.000 0.993 404 T HN 0.275 nan 8.240 nan 0.000 0.535 405 P HA 0.413 nan 4.420 nan 0.000 0.272 405 P C -0.841 176.601 177.300 0.237 0.000 1.230 405 P CA -0.489 62.814 63.100 0.339 0.000 0.788 405 P CB 0.268 32.097 31.700 0.216 0.000 0.949 406 A N 2.521 125.427 122.820 0.143 0.000 2.316 406 A HA 0.466 4.786 4.320 0.000 0.000 0.284 406 A C -0.144 177.390 177.584 -0.082 0.000 1.115 406 A CA -0.255 51.656 52.037 -0.211 0.000 0.812 406 A CB 0.243 18.992 19.000 -0.419 0.000 1.064 406 A HN 0.429 nan 8.150 nan 0.000 0.489 407 K N 0.766 121.024 120.400 -0.237 0.000 2.318 407 K HA 0.639 4.959 4.320 0.000 0.000 0.249 407 K C -1.784 174.597 176.600 -0.364 0.000 0.942 407 K CA -0.360 55.862 56.287 -0.108 0.000 0.808 407 K CB 1.940 34.457 32.500 0.028 0.000 1.189 407 K HN 0.674 nan 8.250 nan 0.000 0.428 408 Y N -0.401 119.918 120.300 0.032 0.000 2.638 408 Y HA 0.286 4.836 4.550 0.000 0.000 0.339 408 Y C -0.598 175.314 175.900 0.020 0.000 1.084 408 Y CA -1.102 57.009 58.100 0.018 0.000 1.068 408 Y CB 1.772 40.237 38.460 0.009 0.000 1.294 408 Y HN 0.430 nan 8.280 nan 0.000 0.480 409 D N 1.085 121.605 120.400 0.200 0.000 2.453 409 D HA 0.362 5.002 4.640 0.000 0.000 0.238 409 D C -1.083 175.278 176.300 0.103 0.000 1.088 409 D CA -0.136 53.932 54.000 0.114 0.000 0.854 409 D CB 1.751 42.595 40.800 0.073 0.000 1.076 409 D HN 0.405 nan 8.370 nan 0.000 0.533 410 S N 0.946 116.692 115.700 0.078 0.000 2.578 410 S HA 0.614 5.084 4.470 0.000 0.000 0.283 410 S C 0.180 174.800 174.600 0.033 0.000 1.195 410 S CA -0.491 57.735 58.200 0.043 0.000 1.050 410 S CB 1.838 65.052 63.200 0.023 0.000 1.012 410 S HN 0.275 nan 8.310 nan 0.000 0.511 411 T N 2.228 116.797 114.554 0.025 0.000 2.881 411 T HA 0.561 4.911 4.350 0.000 0.000 0.290 411 T C -0.752 173.961 174.700 0.021 0.000 1.000 411 T CA -0.554 61.560 62.100 0.024 0.000 0.978 411 T CB 1.643 70.525 68.868 0.024 0.000 0.997 411 T HN 0.497 nan 8.240 nan 0.000 0.443 412 T N 3.705 118.273 114.554 0.023 0.000 2.812 412 T HA 0.580 4.930 4.350 0.000 0.000 0.282 412 T C -0.586 174.130 174.700 0.028 0.000 0.990 412 T CA -0.574 61.541 62.100 0.026 0.000 0.960 412 T CB 0.633 69.517 68.868 0.026 0.000 0.948 412 T HN 0.332 nan 8.240 nan 0.000 0.438 413 L N 2.831 124.073 121.223 0.032 0.000 2.322 413 L HA 0.576 4.916 4.340 0.000 0.000 0.281 413 L C 0.111 177.005 176.870 0.041 0.000 1.014 413 L CA -0.713 54.147 54.840 0.034 0.000 0.815 413 L CB 1.923 44.003 42.059 0.035 0.000 1.247 413 L HN 0.572 nan 8.230 nan 0.000 0.421 414 T N 2.543 117.119 114.554 0.036 0.000 2.797 414 T HA 0.584 4.934 4.350 0.000 0.000 0.279 414 T C -0.387 174.336 174.700 0.039 0.000 0.991 414 T CA -0.371 61.753 62.100 0.039 0.000 0.979 414 T CB 2.003 70.884 68.868 0.022 0.000 0.943 414 T HN 0.165 nan 8.240 nan 0.000 0.444 415 V N 2.035 121.979 119.914 0.050 0.000 2.680 415 V HA 0.833 4.953 4.120 0.000 0.000 0.309 415 V C 0.464 176.573 176.094 0.024 0.000 1.052 415 V CA -0.834 61.499 62.300 0.054 0.000 0.908 415 V CB 2.256 34.140 31.823 0.101 0.000 1.001 415 V HN 1.016 nan 8.190 nan 0.000 0.431 416 G N 1.997 110.794 108.800 -0.005 0.000 2.415 416 G HA2 0.744 4.704 3.960 0.000 0.000 0.327 416 G HA3 0.744 4.704 3.960 0.000 0.000 0.327 416 G C -0.749 174.063 174.900 -0.146 0.000 1.182 416 G CA -0.272 44.797 45.100 -0.050 0.000 0.924 416 G HN 1.225 nan 8.290 nan 0.000 0.470 417 A N 1.777 124.475 122.820 -0.204 0.000 2.497 417 A HA 0.808 5.128 4.320 0.000 0.000 0.280 417 A C 0.754 178.239 177.584 -0.165 0.000 1.065 417 A CA 0.540 52.327 52.037 -0.417 0.000 0.781 417 A CB 0.663 19.017 19.000 -1.076 0.000 1.289 417 A HN 2.543 nan 8.150 nan 0.000 0.415 418 G N 1.799 110.532 108.800 -0.113 0.000 2.651 418 G HA2 -0.322 3.638 3.960 0.000 0.000 0.315 418 G HA3 -0.322 3.638 3.960 0.000 0.000 0.315 418 G C 0.550 175.459 174.900 0.016 0.000 1.258 418 G CA 0.808 45.905 45.100 -0.005 0.000 1.002 418 G HN 0.787 nan 8.290 nan 0.000 0.551 419 D N 0.606 121.031 120.400 0.041 0.000 2.325 419 D HA 0.316 4.956 4.640 0.000 0.000 0.225 419 D C 0.155 176.279 176.300 -0.292 0.000 1.096 419 D CA 0.253 54.162 54.000 -0.152 0.000 0.844 419 D CB 0.014 40.659 40.800 -0.259 0.000 0.925 419 D HN 0.123 nan 8.370 nan 0.000 0.513 420 F N 0.088 119.963 119.950 -0.126 0.000 2.557 420 F HA 0.492 5.019 4.527 0.000 0.000 0.336 420 F C 0.763 176.500 175.800 -0.105 0.000 1.058 420 F CA -0.830 57.095 58.000 -0.125 0.000 0.988 420 F CB 1.259 40.138 39.000 -0.202 0.000 1.275 420 F HN -0.495 nan 8.300 nan 0.000 0.488 421 R N 1.104 121.704 120.500 0.166 0.000 2.673 421 R HA 0.768 5.108 4.340 0.000 0.000 0.281 421 R C -1.878 174.510 176.300 0.147 0.000 0.991 421 R CA -0.916 55.246 56.100 0.103 0.000 0.896 421 R CB 2.374 32.701 30.300 0.044 0.000 1.201 421 R HN 0.425 nan 8.270 nan 0.000 0.457 422 L N 1.417 122.704 121.223 0.106 0.000 2.303 422 L HA 0.637 4.977 4.340 0.000 0.000 0.256 422 L C -0.689 176.243 176.870 0.103 0.000 1.034 422 L CA -0.829 54.077 54.840 0.110 0.000 0.832 422 L CB 1.641 43.759 42.059 0.099 0.000 1.403 422 L HN 0.605 nan 8.230 nan 0.000 0.419 423 K N -0.033 120.425 120.400 0.098 0.000 2.536 423 K HA 1.004 5.324 4.320 0.000 0.000 0.269 423 K C -1.738 174.903 176.600 0.068 0.000 0.965 423 K CA -0.879 55.457 56.287 0.081 0.000 0.860 423 K CB 2.369 34.921 32.500 0.086 0.000 1.423 423 K HN 0.674 nan 8.250 nan 0.000 0.438 424 A N 1.843 124.695 122.820 0.054 0.000 2.393 424 A HA 0.695 5.015 4.320 0.000 0.000 0.306 424 A C -1.227 176.378 177.584 0.035 0.000 1.050 424 A CA -0.968 51.096 52.037 0.044 0.000 0.724 424 A CB 1.327 20.349 19.000 0.038 0.000 1.248 424 A HN 0.696 nan 8.150 nan 0.000 0.424 425 R N 0.857 121.373 120.500 0.027 0.000 2.561 425 R HA 0.673 5.013 4.340 0.000 0.000 0.297 425 R C -0.183 176.121 176.300 0.007 0.000 0.969 425 R CA -0.493 55.616 56.100 0.016 0.000 0.879 425 R CB 2.584 32.889 30.300 0.009 0.000 1.178 425 R HN 0.942 nan 8.270 nan 0.000 0.445 426 G N 1.501 110.303 108.800 0.004 0.000 2.660 426 G HA2 0.675 4.635 3.960 0.000 0.000 0.294 426 G HA3 0.675 4.635 3.960 0.000 0.000 0.294 426 G C -1.438 173.462 174.900 0.000 0.000 1.369 426 G CA -0.879 44.223 45.100 0.003 0.000 0.912 426 G HN 0.605 nan 8.290 nan 0.000 0.479 427 R N 0.048 120.551 120.500 0.005 0.000 2.566 427 R HA 0.596 4.936 4.340 0.000 0.000 0.271 427 R C -1.790 174.572 176.300 0.103 0.000 1.071 427 R CA -0.917 55.202 56.100 0.032 0.000 0.915 427 R CB 1.424 31.683 30.300 -0.069 0.000 1.228 427 R HN 0.381 nan 8.270 nan 0.000 0.449 428 I N 3.650 124.309 120.570 0.148 0.000 2.354 428 I HA 0.210 4.380 4.170 0.000 0.000 0.292 428 I C -0.187 176.049 176.117 0.199 0.000 0.989 428 I CA -1.335 60.050 61.300 0.141 0.000 1.188 428 I CB 1.756 39.805 38.000 0.080 0.000 1.342 428 I HN 0.557 nan 8.210 nan 0.000 0.457 429 L N 7.438 128.753 121.223 0.153 0.000 2.462 429 L HA 0.170 4.510 4.340 0.000 0.000 0.272 429 L C 1.035 177.839 176.870 -0.110 0.000 1.166 429 L CA 0.859 55.655 54.840 -0.073 0.000 0.880 429 L CB 0.238 42.239 42.059 -0.095 0.000 1.142 429 L HN 0.628 nan 8.230 nan 0.000 0.473 430 R N 3.652 124.043 120.500 -0.181 0.000 2.221 430 R HA 0.231 4.571 4.340 0.000 0.000 0.195 430 R C -0.780 175.520 176.300 0.000 0.000 0.956 430 R CA -0.040 56.022 56.100 -0.063 0.000 1.064 430 R CB 0.470 30.753 30.300 -0.028 0.000 1.049 430 R HN 0.569 nan 8.270 nan 0.000 0.534 431 F N 1.519 121.287 119.950 -0.304 0.000 2.630 431 F HA 0.187 4.714 4.527 0.000 0.000 0.325 431 F C -0.445 175.140 175.800 -0.358 0.000 1.184 431 F CA -1.707 56.123 58.000 -0.284 0.000 1.011 431 F CB 1.637 40.478 39.000 -0.265 0.000 1.268 431 F HN 0.019 nan 8.300 nan 0.000 0.480 432 D N 3.038 122.896 120.400 -0.904 0.000 2.224 432 D HA 0.146 4.786 4.640 0.000 0.000 0.205 432 D C 1.575 177.291 176.300 -0.973 0.000 0.965 432 D CA 1.246 54.772 54.000 -0.790 0.000 0.852 432 D CB -0.621 39.901 40.800 -0.462 0.000 0.947 432 D HN 0.938 nan 8.370 nan 0.000 0.494 433 G N 1.509 109.347 108.800 -1.604 0.000 2.672 433 G HA2 -0.404 3.556 3.960 0.000 0.000 0.324 433 G HA3 -0.404 3.556 3.960 0.000 0.000 0.324 433 G C 1.132 175.851 174.900 -0.302 0.000 1.286 433 G CA 1.401 45.941 45.100 -0.933 0.000 1.004 433 G HN 0.468 nan 8.290 nan 0.000 0.548 434 W N 0.960 122.156 121.300 -0.173 0.000 2.364 434 W HA -0.113 4.548 4.660 0.000 0.000 0.281 434 W C 2.187 178.619 176.519 -0.145 0.000 1.219 434 W CA 3.011 60.271 57.345 -0.142 0.000 1.220 434 W CB -1.851 27.546 29.460 -0.105 0.000 1.127 434 W HN 0.910 nan 8.180 nan 0.000 0.556 435 T N -0.792 113.202 114.554 -0.934 0.000 3.098 435 T HA -0.147 4.203 4.350 0.000 0.000 0.266 435 T C 1.663 176.152 174.700 -0.352 0.000 1.145 435 T CA 1.494 63.102 62.100 -0.819 0.000 1.092 435 T CB -0.388 67.916 68.868 -0.940 0.000 0.908 435 T HN 0.308 nan 8.240 nan 0.000 0.526 436 K N 0.966 121.198 120.400 -0.280 0.000 2.155 436 K HA -0.006 4.314 4.320 0.000 0.000 0.203 436 K C 2.217 178.762 176.600 -0.092 0.000 1.052 436 K CA 1.434 57.609 56.287 -0.187 0.000 0.948 436 K CB -0.070 32.275 32.500 -0.259 0.000 0.728 436 K HN 0.438 nan 8.250 nan 0.000 0.448 437 V N -1.735 118.133 119.914 -0.077 0.000 3.085 437 V HA 0.244 4.364 4.120 0.000 0.000 0.245 437 V C 0.381 176.552 176.094 0.128 0.000 1.114 437 V CA -0.044 62.303 62.300 0.079 0.000 1.108 437 V CB 0.210 32.087 31.823 0.090 0.000 0.798 437 V HN 0.178 nan 8.190 nan 0.000 0.471 438 M N 2.486 122.165 119.600 0.131 0.000 2.046 438 M HA 0.697 5.178 4.480 0.000 0.000 0.309 438 M C -3.035 173.352 176.300 0.146 0.000 0.935 438 M CA -2.275 53.143 55.300 0.197 0.000 0.915 438 M CB 1.578 34.352 32.600 0.290 0.000 1.474 438 M HN -0.034 nan 8.290 nan 0.000 0.415 439 P HA 0.214 nan 4.420 nan 0.000 0.267 439 P C -0.947 176.383 177.300 0.050 0.000 1.205 439 P CA -0.059 63.039 63.100 -0.004 0.000 0.765 439 P CB 0.598 32.307 31.700 0.016 0.000 0.828 440 A N 4.057 126.844 122.820 -0.055 0.000 2.366 440 A HA 0.356 4.676 4.320 0.000 0.000 0.249 440 A C 0.105 177.733 177.584 0.072 0.000 1.084 440 A CA -0.123 51.959 52.037 0.076 0.000 0.794 440 A CB -0.220 18.765 19.000 -0.024 0.000 1.034 440 A HN 0.512 nan 8.150 nan 0.000 0.491 448 R N 0.702 121.209 120.500 0.011 0.000 2.947 448 R HA 0.693 5.033 4.340 0.000 0.000 0.253 448 R C -1.146 175.167 176.300 0.022 0.000 1.208 448 R CA -0.811 55.300 56.100 0.018 0.000 1.012 448 R CB 0.661 30.970 30.300 0.016 0.000 1.267 448 R HN 0.043 nan 8.270 nan 0.000 0.473 449 I N 1.363 121.946 120.570 0.022 0.000 2.312 449 I HA 0.296 4.466 4.170 0.000 0.000 0.290 449 I C -0.581 175.547 176.117 0.019 0.000 1.008 449 I CA -0.928 60.386 61.300 0.023 0.000 1.226 449 I CB 0.561 38.575 38.000 0.023 0.000 1.371 449 I HN 0.504 nan 8.210 nan 0.000 0.468 450 L N 9.804 131.039 121.223 0.019 0.000 2.410 450 L HA 0.350 4.690 4.340 0.000 0.000 0.273 450 L C -1.727 175.153 176.870 0.016 0.000 1.152 450 L CA -1.613 53.238 54.840 0.018 0.000 0.855 450 L CB -0.036 42.035 42.059 0.020 0.000 1.129 450 L HN 0.514 nan 8.230 nan 0.000 0.463 451 P HA 0.109 nan 4.420 nan 0.000 0.272 451 P C -0.727 176.580 177.300 0.013 0.000 1.230 451 P CA -0.548 62.559 63.100 0.012 0.000 0.788 451 P CB 0.873 32.578 31.700 0.009 0.000 0.949 452 A N 1.915 124.742 122.820 0.012 0.000 2.492 452 A HA 0.474 4.794 4.320 0.000 0.000 0.254 452 A C 0.411 178.002 177.584 0.012 0.000 1.091 452 A CA 0.042 52.087 52.037 0.012 0.000 0.768 452 A CB -0.584 18.423 19.000 0.011 0.000 1.028 452 A HN 0.531 nan 8.150 nan 0.000 0.498 453 V N 0.534 120.456 119.914 0.014 0.000 3.204 453 V HA 0.717 4.837 4.120 0.000 0.000 0.298 453 V C -0.907 175.197 176.094 0.015 0.000 1.328 453 V CA -1.185 61.123 62.300 0.015 0.000 1.035 453 V CB 1.624 33.459 31.823 0.018 0.000 1.095 453 V HN 0.925 nan 8.190 nan 0.000 0.442 454 N N 0.587 119.296 118.700 0.015 0.000 2.380 454 N HA 0.447 5.187 4.740 0.000 0.000 0.290 454 N C -1.337 174.182 175.510 0.015 0.000 1.236 454 N CA -1.083 51.975 53.050 0.014 0.000 0.780 454 N CB 2.019 40.513 38.487 0.011 0.000 1.438 454 N HN 0.908 nan 8.380 nan 0.000 0.491 455 K N 0.616 121.024 120.400 0.013 0.000 2.511 455 K HA 0.010 4.330 4.320 0.000 0.000 0.280 455 K C 0.732 177.339 176.600 0.012 0.000 1.008 455 K CA 1.305 57.599 56.287 0.012 0.000 1.050 455 K CB -0.102 32.402 32.500 0.008 0.000 0.889 455 K HN 0.825 nan 8.250 nan 0.000 0.484 456 G N 3.312 112.120 108.800 0.014 0.000 2.217 456 G HA2 -0.202 3.758 3.960 0.000 0.000 0.246 456 G HA3 -0.202 3.758 3.960 0.000 0.000 0.246 456 G C -0.295 174.616 174.900 0.018 0.000 0.990 456 G CA 0.154 45.262 45.100 0.013 0.000 0.627 456 G HN 0.719 nan 8.290 nan 0.000 0.522 457 D N 1.551 121.963 120.400 0.021 0.000 2.424 457 D HA 0.563 5.203 4.640 0.000 0.000 0.244 457 D C 0.813 177.133 176.300 0.034 0.000 1.134 457 D CA 0.961 54.975 54.000 0.024 0.000 0.881 457 D CB 1.312 42.125 40.800 0.022 0.000 1.191 457 D HN 0.717 nan 8.370 nan 0.000 0.445 458 A N 2.693 125.534 122.820 0.034 0.000 2.302 458 A HA 0.631 4.951 4.320 0.000 0.000 0.285 458 A C -0.282 177.329 177.584 0.046 0.000 1.105 458 A CA -0.510 51.556 52.037 0.050 0.000 0.816 458 A CB 0.505 19.530 19.000 0.042 0.000 1.067 458 A HN 0.559 nan 8.150 nan 0.000 0.489 459 L N 0.703 121.965 121.223 0.065 0.000 2.354 459 L HA 0.455 4.795 4.340 0.000 0.000 0.269 459 L C -0.054 176.801 176.870 -0.024 0.000 1.005 459 L CA -0.623 54.230 54.840 0.021 0.000 0.819 459 L CB 2.316 44.392 42.059 0.027 0.000 1.311 459 L HN 0.652 nan 8.230 nan 0.000 0.423 460 T N 3.124 117.641 114.554 -0.062 0.000 2.780 460 T HA 0.341 4.691 4.350 0.000 0.000 0.294 460 T C -0.301 174.290 174.700 -0.181 0.000 0.949 460 T CA -0.279 61.769 62.100 -0.087 0.000 1.074 460 T CB 0.960 69.794 68.868 -0.057 0.000 0.910 460 T HN 0.227 nan 8.240 nan 0.000 0.501 461 L N 5.636 126.706 121.223 -0.254 0.000 2.331 461 L HA 0.358 4.698 4.340 0.000 0.000 0.278 461 L C 0.656 177.406 176.870 -0.200 0.000 1.106 461 L CA 0.394 55.009 54.840 -0.374 0.000 0.824 461 L CB 0.691 42.458 42.059 -0.488 0.000 1.142 461 L HN 0.514 nan 8.230 nan 0.000 0.443 462 V N 3.280 123.090 119.914 -0.174 0.000 2.627 462 V HA 0.305 4.425 4.120 0.000 0.000 0.239 462 V C 0.405 176.448 176.094 -0.085 0.000 1.077 462 V CA 0.550 62.788 62.300 -0.103 0.000 1.103 462 V CB -0.009 31.767 31.823 -0.078 0.000 0.802 462 V HN 0.891 nan 8.190 nan 0.000 0.482 463 E N -0.600 119.546 120.200 -0.090 0.000 2.380 463 E HA 0.425 4.776 4.350 0.000 0.000 0.281 463 E C -2.066 174.501 176.600 -0.055 0.000 0.999 463 E CA -0.559 55.806 56.400 -0.059 0.000 0.800 463 E CB 1.905 31.585 29.700 -0.033 0.000 1.228 463 E HN 0.198 nan 8.360 nan 0.000 0.436 464 L N 2.050 123.251 121.223 -0.036 0.000 2.317 464 L HA 0.521 4.861 4.340 0.000 0.000 0.281 464 L C -0.280 176.596 176.870 0.010 0.000 1.024 464 L CA -0.427 54.401 54.840 -0.020 0.000 0.810 464 L CB 2.111 44.151 42.059 -0.030 0.000 1.240 464 L HN 0.485 nan 8.230 nan 0.000 0.427 465 T N 3.423 117.997 114.554 0.033 0.000 2.963 465 T HA 0.361 4.711 4.350 0.000 0.000 0.328 465 T C -2.537 172.230 174.700 0.111 0.000 1.048 465 T CA -1.162 60.975 62.100 0.062 0.000 1.033 465 T CB 1.427 70.324 68.868 0.048 0.000 1.010 465 T HN 0.193 nan 8.240 nan 0.000 0.469 466 P HA 0.583 nan 4.420 nan 0.000 0.271 466 P C -1.146 176.329 177.300 0.292 0.000 1.218 466 P CA -0.250 63.009 63.100 0.265 0.000 0.780 466 P CB 0.751 32.609 31.700 0.264 0.000 0.901 467 A N 1.967 124.965 122.820 0.297 0.000 2.612 467 A HA 0.640 4.960 4.320 0.000 0.000 0.293 467 A C -1.645 175.746 177.584 -0.322 0.000 1.075 467 A CA -0.563 51.474 52.037 0.000 0.000 0.680 467 A CB 1.504 20.455 19.000 -0.082 0.000 1.279 467 A HN 0.559 nan 8.150 nan 0.000 0.411 468 Q N 1.121 120.512 119.800 -0.681 0.000 2.389 468 Q HA 0.692 5.032 4.340 0.000 0.000 0.277 468 Q C -1.517 174.085 176.000 -0.663 0.000 1.082 468 Q CA -0.943 54.318 55.803 -0.904 0.000 0.810 468 Q CB 1.871 29.665 28.738 -1.573 0.000 1.374 468 Q HN 0.754 nan 8.270 nan 0.000 0.422 469 H N 1.372 120.241 119.070 -0.335 0.000 2.457 469 H HA 0.457 5.013 4.556 0.000 0.000 0.335 469 H C -1.226 173.928 175.328 -0.291 0.000 1.115 469 H CA -0.556 55.399 56.048 -0.156 0.000 1.219 469 H CB 1.051 30.753 29.762 -0.101 0.000 1.471 469 H HN 0.523 nan 8.280 nan 0.000 0.491 470 F N 1.450 121.461 119.950 0.102 0.000 2.427 470 F HA 0.212 4.739 4.527 0.000 0.000 0.348 470 F C 0.521 176.449 175.800 0.213 0.000 1.125 470 F CA -0.664 57.420 58.000 0.140 0.000 0.989 470 F CB 1.808 40.905 39.000 0.161 0.000 1.165 470 F HN 0.351 nan 8.300 nan 0.000 0.442 471 T N -0.087 114.555 114.554 0.146 0.000 2.856 471 T HA 0.409 4.759 4.350 0.000 0.000 0.283 471 T C -0.492 173.872 174.700 -0.559 0.000 1.008 471 T CA -1.170 60.857 62.100 -0.121 0.000 0.997 471 T CB 1.672 70.466 68.868 -0.122 0.000 0.992 471 T HN 0.562 nan 8.240 nan 0.000 0.454 472 K N 3.980 123.703 120.400 -1.128 0.000 2.511 472 K HA 0.143 4.463 4.320 0.000 0.000 0.280 472 K C -1.903 174.383 176.600 -0.523 0.000 1.008 472 K CA -1.045 54.443 56.287 -1.333 0.000 1.050 472 K CB 0.008 31.963 32.500 -0.907 0.000 0.889 472 K HN 0.432 nan 8.250 nan 0.000 0.484 473 P HA 0.089 nan 4.420 nan 0.000 0.269 473 P C -2.319 174.904 177.300 -0.129 0.000 1.215 473 P CA -0.943 62.063 63.100 -0.157 0.000 0.780 473 P CB -0.118 31.540 31.700 -0.070 0.000 0.898 474 P HA 0.000 nan 4.420 nan 0.000 0.216 474 P CA 0.000 63.056 63.100 -0.073 0.000 0.800 474 P CB 0.000 31.665 31.700 -0.058 0.000 0.726