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 2awh_1_B DATA FIRST_RESID 210 DATA SEQUENCE DLKAFSKHIY NAYLKNFNMT KKKARSILTX XXXXXAPFVI HDIETLWQAE DATA SEQUENCE KGLVWXXXXX XXXXXXEISV HVFYRCQCTT VETVRELTEF AKSIPSFSSL DATA SEQUENCE FLNDQVTLLK YGVHEAIFAM LASIVNKDGL LVANGSGFVT REFLRSLRKP DATA SEQUENCE FSDIIEPKFE FAVKFNALEL DDSDLALFIA AIILCGDRPG LMNVPRVEAI DATA SEQUENCE QDTILRALEF HLQANHPDAQ QLFPKLLQKM ADLRQLVTEH AQMMQRIKKT DATA SEQUENCE ETETSLHPLL QEIYKDM 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 210 D HA 0.000 nan 4.640 nan 0.000 0.175 210 D C 0.000 176.229 176.300 -0.118 0.000 2.045 210 D CA 0.000 53.938 54.000 -0.103 0.000 0.868 210 D CB 0.000 40.775 40.800 -0.042 0.000 0.688 211 L N 3.150 124.186 121.223 -0.310 0.000 2.141 211 L HA 0.088 4.589 4.340 0.268 0.000 0.209 211 L C 2.312 179.080 176.870 -0.170 0.000 1.094 211 L CA 1.360 55.993 54.840 -0.344 0.000 0.763 211 L CB -0.512 41.124 42.059 -0.704 0.000 0.908 211 L HN 0.525 nan 8.230 nan 0.000 0.437 212 K N -0.602 119.662 120.400 -0.227 0.000 2.103 212 K HA -0.104 4.376 4.320 0.268 0.000 0.204 212 K C 2.022 178.718 176.600 0.160 0.000 1.052 212 K CA 1.150 57.520 56.287 0.138 0.000 0.945 212 K CB 0.107 32.730 32.500 0.204 0.000 0.722 212 K HN 0.264 nan 8.250 nan 0.000 0.443 213 A N 0.622 123.505 122.820 0.105 0.000 1.897 213 A HA -0.122 4.359 4.320 0.268 0.000 0.215 213 A C 1.935 179.616 177.584 0.161 0.000 1.181 213 A CA 0.933 53.042 52.037 0.119 0.000 0.620 213 A CB -0.706 18.340 19.000 0.076 0.000 0.821 213 A HN 0.452 nan 8.150 nan 0.000 0.443 214 F N 1.362 121.326 119.950 0.022 0.000 2.095 214 F HA -0.189 4.494 4.527 0.260 0.000 0.298 214 F C 2.615 178.482 175.800 0.111 0.000 1.104 214 F CA 1.997 60.021 58.000 0.040 0.000 1.232 214 F CB -0.360 38.639 39.000 -0.001 0.000 0.987 214 F HN 0.202 nan 8.300 nan 0.000 0.475 215 S N 0.102 116.011 115.700 0.349 0.000 2.374 215 S HA -0.283 4.348 4.470 0.268 0.000 0.227 215 S C 2.072 176.753 174.600 0.134 0.000 1.037 215 S CA 1.722 60.050 58.200 0.215 0.000 1.024 215 S CB -0.449 62.876 63.200 0.208 0.000 0.861 215 S HN 0.393 nan 8.310 nan 0.000 0.456 216 K N 0.055 120.558 120.400 0.171 0.000 2.103 216 K HA -0.149 4.332 4.320 0.268 0.000 0.204 216 K C 2.121 178.846 176.600 0.209 0.000 1.052 216 K CA 1.355 57.769 56.287 0.212 0.000 0.945 216 K CB -0.180 32.435 32.500 0.191 0.000 0.722 216 K HN 0.542 nan 8.250 nan 0.000 0.443 217 H N 0.435 119.520 119.070 0.026 0.000 2.353 217 H HA -0.077 4.639 4.556 0.266 0.000 0.300 217 H C 1.862 177.160 175.328 -0.050 0.000 1.090 217 H CA 1.887 57.911 56.048 -0.041 0.000 1.327 217 H CB 0.122 29.809 29.762 -0.125 0.000 1.383 217 H HN 0.084 nan 8.280 nan 0.000 0.508 218 I N 0.526 121.103 120.570 0.012 0.000 2.163 218 I HA -0.291 4.039 4.170 0.268 0.000 0.243 218 I C 2.231 178.473 176.117 0.209 0.000 1.085 218 I CA 1.482 62.808 61.300 0.044 0.000 1.347 218 I CB -1.498 36.541 38.000 0.066 0.000 1.044 218 I HN 0.419 nan 8.210 nan 0.000 0.408 219 Y N 2.653 122.985 120.300 0.053 0.000 2.165 219 Y HA -0.264 4.444 4.550 0.264 0.000 0.286 219 Y C 2.415 178.399 175.900 0.140 0.000 1.155 219 Y CA 1.857 59.996 58.100 0.065 0.000 1.164 219 Y CB -0.518 37.941 38.460 -0.002 0.000 0.978 219 Y HN 0.221 nan 8.280 nan 0.000 0.513 220 N N 0.301 118.956 118.700 -0.074 0.000 2.244 220 N HA -0.105 4.796 4.740 0.268 0.000 0.183 220 N C 1.936 177.377 175.510 -0.115 0.000 1.016 220 N CA 1.153 54.098 53.050 -0.175 0.000 0.866 220 N CB -0.474 37.947 38.487 -0.110 0.000 0.980 220 N HN 0.537 nan 8.380 nan 0.000 0.430 221 A N 0.202 122.971 122.820 -0.085 0.000 1.930 221 A HA -0.175 4.306 4.320 0.268 0.000 0.217 221 A C 2.119 179.878 177.584 0.293 0.000 1.175 221 A CA 0.938 52.974 52.037 -0.002 0.000 0.627 221 A CB -0.844 18.076 19.000 -0.133 0.000 0.815 221 A HN 0.408 nan 8.150 nan 0.000 0.443 222 Y N 0.105 120.571 120.300 0.276 0.000 2.163 222 Y HA -0.153 4.556 4.550 0.264 0.000 0.288 222 Y C 1.882 177.828 175.900 0.076 0.000 1.136 222 Y CA 1.618 59.845 58.100 0.212 0.000 1.147 222 Y CB -0.296 38.255 38.460 0.152 0.000 0.987 222 Y HN 0.182 nan 8.280 nan 0.000 0.509 223 L N 1.268 122.565 121.223 0.123 0.000 2.042 223 L HA -0.224 4.277 4.340 0.268 0.000 0.210 223 L C 2.508 179.314 176.870 -0.106 0.000 1.076 223 L CA 1.935 56.746 54.840 -0.047 0.000 0.749 223 L CB -1.310 40.635 42.059 -0.190 0.000 0.893 223 L HN 0.278 nan 8.230 nan 0.000 0.432 224 K N -0.747 119.587 120.400 -0.109 0.000 2.057 224 K HA -0.158 4.323 4.320 0.268 0.000 0.207 224 K C 1.658 178.134 176.600 -0.207 0.000 1.049 224 K CA 1.472 57.679 56.287 -0.133 0.000 0.931 224 K CB 0.072 32.501 32.500 -0.118 0.000 0.714 224 K HN 0.374 nan 8.250 nan 0.000 0.440 225 N N -0.699 117.800 118.700 -0.335 0.000 2.356 225 N HA 0.027 4.928 4.740 0.268 0.000 0.178 225 N C -0.656 174.318 175.510 -0.894 0.000 1.075 225 N CA 0.375 53.056 53.050 -0.614 0.000 0.889 225 N CB 0.535 38.595 38.487 -0.712 0.000 0.999 225 N HN -0.013 nan 8.380 nan 0.000 0.464 226 F N 0.927 120.682 119.950 -0.324 0.000 2.403 226 F HA 0.329 5.022 4.527 0.277 0.000 0.355 226 F C 1.307 176.955 175.800 -0.253 0.000 1.119 226 F CA -1.129 56.657 58.000 -0.358 0.000 1.007 226 F CB 1.109 39.729 39.000 -0.634 0.000 1.194 226 F HN -0.227 nan 8.300 nan 0.000 0.443 227 N N 2.144 120.826 118.700 -0.029 0.000 2.106 227 N HA -0.125 4.776 4.740 0.268 0.000 0.188 227 N C 0.655 176.166 175.510 0.002 0.000 1.029 227 N CA 1.157 54.192 53.050 -0.024 0.000 0.848 227 N CB 0.028 38.501 38.487 -0.022 0.000 1.007 227 N HN 0.507 nan 8.380 nan 0.000 0.423 228 M N 1.369 120.977 119.600 0.014 0.000 2.105 228 M HA 0.193 4.834 4.480 0.268 0.000 0.350 228 M C -0.486 175.831 176.300 0.028 0.000 1.308 228 M CA -0.329 54.986 55.300 0.024 0.000 1.108 228 M CB 0.359 32.974 32.600 0.025 0.000 1.622 228 M HN 0.248 nan 8.290 nan 0.000 0.468 229 T N 1.265 115.858 114.554 0.065 0.000 2.948 229 T HA 0.436 4.947 4.350 0.268 0.000 0.285 229 T C 0.845 175.622 174.700 0.129 0.000 1.019 229 T CA -0.884 61.295 62.100 0.133 0.000 1.013 229 T CB 1.306 70.287 68.868 0.188 0.000 1.117 229 T HN 0.767 nan 8.240 nan 0.000 0.533 230 K N 0.412 120.911 120.400 0.166 0.000 2.097 230 K HA -0.109 4.372 4.320 0.268 0.000 0.206 230 K C 2.220 178.884 176.600 0.106 0.000 1.049 230 K CA 1.310 57.673 56.287 0.128 0.000 0.933 230 K CB -0.149 32.429 32.500 0.130 0.000 0.717 230 K HN 0.669 nan 8.250 nan 0.000 0.442 231 K N 0.829 121.300 120.400 0.119 0.000 2.009 231 K HA -0.201 4.280 4.320 0.268 0.000 0.210 231 K C 1.855 178.501 176.600 0.077 0.000 1.049 231 K CA 1.889 58.233 56.287 0.095 0.000 0.929 231 K CB 0.050 32.616 32.500 0.110 0.000 0.714 231 K HN 0.037 nan 8.250 nan 0.000 0.440 232 K N 0.018 120.465 120.400 0.078 0.000 2.025 232 K HA -0.089 4.391 4.320 0.268 0.000 0.207 232 K C 2.150 178.785 176.600 0.059 0.000 1.049 232 K CA 1.248 57.571 56.287 0.060 0.000 0.933 232 K CB -0.208 32.325 32.500 0.054 0.000 0.714 232 K HN 0.218 nan 8.250 nan 0.000 0.438 233 A N 1.489 124.350 122.820 0.069 0.000 1.873 233 A HA -0.237 4.244 4.320 0.268 0.000 0.218 233 A C 2.127 179.754 177.584 0.072 0.000 1.193 233 A CA 1.853 53.935 52.037 0.075 0.000 0.629 233 A CB -0.498 18.552 19.000 0.083 0.000 0.826 233 A HN 0.099 nan 8.150 nan 0.000 0.447 234 R N 0.453 120.994 120.500 0.068 0.000 2.105 234 R HA -0.115 4.386 4.340 0.268 0.000 0.239 234 R C 2.687 179.012 176.300 0.041 0.000 1.135 234 R CA 1.817 57.951 56.100 0.056 0.000 0.967 234 R CB -0.746 29.585 30.300 0.052 0.000 0.861 234 R HN 0.755 nan 8.270 nan 0.000 0.442 235 S N -0.390 115.333 115.700 0.039 0.000 2.383 235 S HA -0.092 4.539 4.470 0.268 0.000 0.227 235 S C 2.034 176.647 174.600 0.021 0.000 1.026 235 S CA 1.156 59.372 58.200 0.027 0.000 0.981 235 S CB -0.409 62.808 63.200 0.028 0.000 0.818 235 S HN 0.278 nan 8.310 nan 0.000 0.472 236 I N 1.466 122.053 120.570 0.029 0.000 2.252 236 I HA -0.057 4.274 4.170 0.268 0.000 0.245 236 I C 2.020 178.142 176.117 0.008 0.000 1.102 236 I CA 1.019 62.332 61.300 0.023 0.000 1.385 236 I CB -0.394 37.630 38.000 0.040 0.000 1.064 236 I HN 0.249 nan 8.210 nan 0.000 0.414 237 L N 0.470 121.708 121.223 0.025 0.000 2.642 237 L HA -0.070 4.431 4.340 0.268 0.000 0.236 237 L C 0.409 177.260 176.870 -0.031 0.000 1.169 237 L CA 0.545 55.387 54.840 0.003 0.000 0.851 237 L CB -1.014 41.081 42.059 0.060 0.000 0.968 237 L HN 0.311 nan 8.230 nan 0.000 0.453 246 P HA 0.448 nan 4.420 nan 0.000 0.275 246 P C -0.755 176.621 177.300 0.127 0.000 1.228 246 P CA -0.007 63.142 63.100 0.083 0.000 0.786 246 P CB 0.298 32.058 31.700 0.100 0.000 0.927 247 F N 2.906 122.860 119.950 0.007 0.000 2.504 247 F HA 0.138 4.826 4.527 0.268 0.000 0.369 247 F C -0.097 175.753 175.800 0.083 0.000 1.082 247 F CA -0.376 57.637 58.000 0.022 0.000 1.216 247 F CB 0.527 39.519 39.000 -0.013 0.000 1.108 247 F HN 0.032 nan 8.300 nan 0.000 0.554 248 V N 8.349 127.895 119.914 -0.614 0.000 2.432 248 V HA 0.191 4.472 4.120 0.268 0.000 0.271 248 V C 0.280 176.114 176.094 -0.434 0.000 1.046 248 V CA -0.415 61.691 62.300 -0.324 0.000 0.945 248 V CB 0.810 32.535 31.823 -0.163 0.000 0.992 248 V HN 0.526 nan 8.190 nan 0.000 0.471 249 I N 5.884 126.395 120.570 -0.098 0.000 2.330 249 I HA 0.412 4.743 4.170 0.268 0.000 0.289 249 I C 0.524 176.593 176.117 -0.081 0.000 1.001 249 I CA -0.148 61.107 61.300 -0.074 0.000 1.193 249 I CB 0.841 38.899 38.000 0.097 0.000 1.345 249 I HN 0.963 nan 8.210 nan 0.000 0.461 250 H N 2.039 120.859 119.070 -0.416 0.000 3.650 250 H HA 0.392 5.108 4.556 0.267 0.000 0.260 250 H C -1.025 173.888 175.328 -0.692 0.000 1.194 250 H CA -0.639 55.156 56.048 -0.422 0.000 1.135 250 H CB 0.309 29.993 29.762 -0.131 0.000 1.612 250 H HN 0.540 nan 8.280 nan 0.000 0.703 251 D N -0.917 118.737 120.400 -1.243 0.000 2.738 251 D HA 0.100 4.901 4.640 0.268 0.000 0.308 251 D C 0.670 176.650 176.300 -0.534 0.000 1.311 251 D CA -0.755 52.778 54.000 -0.780 0.000 0.799 251 D CB 0.170 40.677 40.800 -0.488 0.000 1.332 251 D HN 0.020 nan 8.370 nan 0.000 0.441 252 I N -0.206 120.271 120.570 -0.155 0.000 2.151 252 I HA -0.239 4.091 4.170 0.268 0.000 0.243 252 I C 2.295 178.422 176.117 0.018 0.000 1.080 252 I CA 1.444 62.741 61.300 -0.005 0.000 1.339 252 I CB -0.137 37.876 38.000 0.020 0.000 1.039 252 I HN 0.514 nan 8.210 nan 0.000 0.409 253 E N 0.810 120.994 120.200 -0.027 0.000 2.031 253 E HA -0.235 4.275 4.350 0.268 0.000 0.193 253 E C 2.224 178.941 176.600 0.194 0.000 0.994 253 E CA 2.448 58.896 56.400 0.081 0.000 0.800 253 E CB -0.167 29.547 29.700 0.024 0.000 0.752 253 E HN 0.583 nan 8.360 nan 0.000 0.447 254 T N 0.050 114.629 114.554 0.042 0.000 2.833 254 T HA -0.180 4.331 4.350 0.268 0.000 0.269 254 T C 2.049 176.929 174.700 0.300 0.000 1.054 254 T CA 1.197 63.404 62.100 0.179 0.000 1.135 254 T CB -0.401 68.409 68.868 -0.096 0.000 0.869 254 T HN 0.075 nan 8.240 nan 0.000 0.466 255 L N -0.085 121.238 121.223 0.167 0.000 2.017 255 L HA 0.142 4.643 4.340 0.268 0.000 0.208 255 L C 2.309 179.381 176.870 0.336 0.000 1.073 255 L CA 1.479 56.493 54.840 0.291 0.000 0.745 255 L CB -1.177 41.042 42.059 0.266 0.000 0.894 255 L HN 0.485 nan 8.230 nan 0.000 0.432 256 W N 0.469 121.834 121.300 0.109 0.000 2.335 256 W HA -0.291 4.530 4.660 0.268 0.000 0.311 256 W C 2.719 179.294 176.519 0.094 0.000 1.213 256 W CA 2.249 59.637 57.345 0.072 0.000 1.274 256 W CB -0.442 29.032 29.460 0.023 0.000 1.148 256 W HN 0.276 nan 8.180 nan 0.000 0.498 257 Q N 0.086 119.940 119.800 0.090 0.000 2.061 257 Q HA -0.194 4.307 4.340 0.268 0.000 0.204 257 Q C 2.440 178.325 176.000 -0.191 0.000 0.984 257 Q CA 2.862 58.572 55.803 -0.155 0.000 0.846 257 Q CB -0.811 27.966 28.738 0.065 0.000 0.902 257 Q HN 0.315 nan 8.270 nan 0.000 0.421 258 A N 0.638 123.511 122.820 0.088 0.000 1.908 258 A HA -0.222 4.259 4.320 0.268 0.000 0.218 258 A C 1.793 179.516 177.584 0.232 0.000 1.181 258 A CA 1.718 53.848 52.037 0.155 0.000 0.627 258 A CB -0.547 18.728 19.000 0.459 0.000 0.818 258 A HN 0.382 nan 8.150 nan 0.000 0.445 259 E N -0.358 120.000 120.200 0.264 0.000 2.418 259 E HA -0.089 4.422 4.350 0.268 0.000 0.197 259 E C 1.137 177.725 176.600 -0.021 0.000 1.026 259 E CA 0.438 56.970 56.400 0.219 0.000 0.862 259 E CB -0.092 29.682 29.700 0.124 0.000 0.799 259 E HN 0.311 nan 8.360 nan 0.000 0.518 260 K N -0.267 120.004 120.400 -0.215 0.000 2.525 260 K HA 0.010 4.491 4.320 0.268 0.000 0.192 260 K C 1.310 177.794 176.600 -0.193 0.000 1.029 260 K CA 0.671 56.758 56.287 -0.332 0.000 1.029 260 K CB 0.601 32.748 32.500 -0.588 0.000 0.814 260 K HN 0.321 nan 8.250 nan 0.000 0.503 261 G N -0.217 108.513 108.800 -0.117 0.000 2.705 261 G HA2 -0.206 3.915 3.960 0.268 0.000 0.193 261 G HA3 -0.206 3.915 3.960 0.268 0.000 0.193 261 G C 0.977 175.806 174.900 -0.118 0.000 1.015 261 G CA 0.028 45.077 45.100 -0.084 0.000 0.743 261 G HN 0.190 nan 8.290 nan 0.000 0.476 262 L N 0.294 121.395 121.223 -0.203 0.000 2.043 262 L HA -0.070 4.431 4.340 0.268 0.000 0.212 262 L C 2.610 179.345 176.870 -0.225 0.000 1.075 262 L CA 2.283 56.955 54.840 -0.281 0.000 0.752 262 L CB -0.166 41.554 42.059 -0.564 0.000 0.891 262 L HN 0.308 nan 8.230 nan 0.000 0.432 263 V N -3.498 116.288 119.914 -0.214 0.000 2.996 263 V HA 0.060 4.341 4.120 0.268 0.000 0.235 263 V C 0.736 176.554 176.094 -0.460 0.000 1.205 263 V CA 0.060 62.127 62.300 -0.387 0.000 1.225 263 V CB 0.263 31.740 31.823 -0.578 0.000 0.995 263 V HN 0.242 nan 8.190 nan 0.000 0.484 277 I N 1.894 122.466 120.570 0.003 0.000 2.151 277 I HA -0.243 4.087 4.170 0.268 0.000 0.243 277 I C 1.968 178.058 176.117 -0.045 0.000 1.080 277 I CA 2.372 63.701 61.300 0.049 0.000 1.339 277 I CB -0.384 37.689 38.000 0.122 0.000 1.039 277 I HN 0.624 nan 8.210 nan 0.000 0.409 278 S N -0.459 115.153 115.700 -0.147 0.000 2.368 278 S HA -0.140 4.490 4.470 0.268 0.000 0.225 278 S C 2.047 176.207 174.600 -0.733 0.000 1.030 278 S CA 1.573 59.571 58.200 -0.336 0.000 0.999 278 S CB -0.448 62.648 63.200 -0.174 0.000 0.844 278 S HN 0.386 nan 8.310 nan 0.000 0.459 279 V N 1.023 120.530 119.914 -0.678 0.000 2.379 279 V HA -0.129 4.151 4.120 0.268 0.000 0.245 279 V C 2.193 177.858 176.094 -0.715 0.000 1.044 279 V CA 1.913 63.700 62.300 -0.856 0.000 1.036 279 V CB -0.755 30.723 31.823 -0.576 0.000 0.664 279 V HN 0.512 nan 8.190 nan 0.000 0.453 280 H N 0.367 119.181 119.070 -0.427 0.000 2.319 280 H HA -0.157 4.561 4.556 0.269 0.000 0.299 280 H C 2.086 177.331 175.328 -0.138 0.000 1.092 280 H CA 2.304 58.224 56.048 -0.213 0.000 1.302 280 H CB -0.265 29.463 29.762 -0.057 0.000 1.373 280 H HN 0.154 nan 8.280 nan 0.000 0.497 281 V N 0.276 120.091 119.914 -0.166 0.000 2.332 281 V HA -0.253 4.028 4.120 0.268 0.000 0.248 281 V C 2.307 178.334 176.094 -0.111 0.000 1.055 281 V CA 1.924 64.148 62.300 -0.127 0.000 1.038 281 V CB -0.894 30.882 31.823 -0.078 0.000 0.651 281 V HN 0.409 nan 8.190 nan 0.000 0.450 282 F N 0.004 119.727 119.950 -0.378 0.000 2.161 282 F HA -0.208 4.479 4.527 0.266 0.000 0.300 282 F C 2.251 178.019 175.800 -0.054 0.000 1.089 282 F CA 1.530 59.381 58.000 -0.248 0.000 1.282 282 F CB -0.419 38.283 39.000 -0.496 0.000 1.010 282 F HN 0.184 nan 8.300 nan 0.000 0.485 283 Y N 0.137 120.324 120.300 -0.187 0.000 2.242 283 Y HA -0.081 4.629 4.550 0.267 0.000 0.291 283 Y C 2.635 178.361 175.900 -0.290 0.000 1.137 283 Y CA 0.882 58.833 58.100 -0.249 0.000 1.181 283 Y CB -1.011 37.335 38.460 -0.191 0.000 0.989 283 Y HN -0.036 nan 8.280 nan 0.000 0.527 284 R N -0.670 119.709 120.500 -0.201 0.000 2.081 284 R HA -0.169 4.331 4.340 0.268 0.000 0.235 284 R C 2.330 178.565 176.300 -0.110 0.000 1.131 284 R CA 1.386 57.337 56.100 -0.249 0.000 0.960 284 R CB -1.195 28.907 30.300 -0.329 0.000 0.856 284 R HN 0.351 nan 8.270 nan 0.000 0.436 285 C N 0.651 119.907 119.300 -0.073 0.000 2.413 285 C HA -0.110 4.510 4.460 0.268 0.000 0.276 285 C C 2.719 177.674 174.990 -0.059 0.000 1.236 285 C CA 0.725 59.730 59.018 -0.022 0.000 1.735 285 C CB -0.841 26.910 27.740 0.019 0.000 2.031 285 C HN 0.531 nan 8.230 nan 0.000 0.474 286 Q N -0.894 118.815 119.800 -0.152 0.000 2.124 286 Q HA -0.251 4.250 4.340 0.268 0.000 0.202 286 Q C 2.434 178.379 176.000 -0.091 0.000 0.977 286 Q CA 1.845 57.573 55.803 -0.126 0.000 0.850 286 Q CB -0.441 28.206 28.738 -0.151 0.000 0.901 286 Q HN 0.837 nan 8.270 nan 0.000 0.429 287 C N 0.345 119.598 119.300 -0.078 0.000 2.429 287 C HA -0.134 4.486 4.460 0.268 0.000 0.277 287 C C 2.706 177.665 174.990 -0.052 0.000 1.262 287 C CA 1.478 60.456 59.018 -0.066 0.000 1.733 287 C CB -0.893 26.797 27.740 -0.082 0.000 2.010 287 C HN 0.523 nan 8.230 nan 0.000 0.483 288 T N 0.561 115.102 114.554 -0.022 0.000 2.737 288 T HA -0.149 4.362 4.350 0.268 0.000 0.265 288 T C 1.882 176.563 174.700 -0.032 0.000 1.038 288 T CA 2.430 64.535 62.100 0.009 0.000 1.144 288 T CB -0.730 68.173 68.868 0.058 0.000 0.866 288 T HN 0.864 nan 8.240 nan 0.000 0.434 289 T N 0.692 115.218 114.554 -0.047 0.000 2.821 289 T HA -0.031 4.480 4.350 0.268 0.000 0.267 289 T C 2.058 176.660 174.700 -0.163 0.000 1.046 289 T CA 0.791 62.834 62.100 -0.094 0.000 1.139 289 T CB -0.896 67.956 68.868 -0.027 0.000 0.871 289 T HN 0.184 nan 8.240 nan 0.000 0.454 290 V N 1.918 121.723 119.914 -0.183 0.000 2.490 290 V HA -0.097 4.184 4.120 0.268 0.000 0.250 290 V C 2.843 178.828 176.094 -0.182 0.000 1.061 290 V CA 2.110 64.250 62.300 -0.267 0.000 1.064 290 V CB -0.769 30.746 31.823 -0.513 0.000 0.670 290 V HN 0.502 nan 8.190 nan 0.000 0.461 291 E N 0.603 120.731 120.200 -0.121 0.000 2.072 291 E HA -0.168 4.343 4.350 0.268 0.000 0.191 291 E C 2.175 178.735 176.600 -0.067 0.000 0.985 291 E CA 1.989 58.344 56.400 -0.074 0.000 0.801 291 E CB -0.487 29.193 29.700 -0.033 0.000 0.750 291 E HN 0.580 nan 8.360 nan 0.000 0.452 292 T N -0.020 114.492 114.554 -0.069 0.000 2.821 292 T HA -0.102 4.409 4.350 0.268 0.000 0.267 292 T C 1.910 176.569 174.700 -0.070 0.000 1.046 292 T CA 1.233 63.308 62.100 -0.042 0.000 1.139 292 T CB -0.338 68.485 68.868 -0.075 0.000 0.871 292 T HN 0.008 nan 8.240 nan 0.000 0.454 293 V N 1.560 121.381 119.914 -0.155 0.000 2.287 293 V HA -0.238 4.043 4.120 0.268 0.000 0.248 293 V C 2.664 178.699 176.094 -0.099 0.000 1.053 293 V CA 1.715 63.918 62.300 -0.162 0.000 1.027 293 V CB -0.590 31.108 31.823 -0.210 0.000 0.646 293 V HN 0.393 nan 8.190 nan 0.000 0.447 294 R N -0.206 120.236 120.500 -0.096 0.000 2.083 294 R HA -0.221 4.280 4.340 0.268 0.000 0.237 294 R C 2.351 178.596 176.300 -0.093 0.000 1.137 294 R CA 2.095 58.146 56.100 -0.081 0.000 0.951 294 R CB -0.347 29.907 30.300 -0.077 0.000 0.851 294 R HN 0.642 nan 8.270 nan 0.000 0.434 295 E N 0.434 120.569 120.200 -0.108 0.000 2.110 295 E HA -0.176 4.335 4.350 0.268 0.000 0.193 295 E C 2.050 178.527 176.600 -0.205 0.000 0.988 295 E CA 0.979 57.235 56.400 -0.241 0.000 0.804 295 E CB -0.087 29.422 29.700 -0.318 0.000 0.745 295 E HN 0.277 nan 8.360 nan 0.000 0.458 296 L N 0.631 121.870 121.223 0.026 0.000 2.093 296 L HA -0.163 4.337 4.340 0.268 0.000 0.208 296 L C 2.484 179.387 176.870 0.055 0.000 1.085 296 L CA 1.098 56.030 54.840 0.153 0.000 0.755 296 L CB -0.385 41.731 42.059 0.094 0.000 0.904 296 L HN 0.166 nan 8.230 nan 0.000 0.435 297 T N -1.032 113.507 114.554 -0.024 0.000 2.746 297 T HA -0.150 4.360 4.350 0.268 0.000 0.267 297 T C 1.783 176.445 174.700 -0.064 0.000 1.039 297 T CA 1.126 63.201 62.100 -0.041 0.000 1.142 297 T CB -0.082 68.774 68.868 -0.021 0.000 0.866 297 T HN 0.278 nan 8.240 nan 0.000 0.444 298 E N 0.666 120.822 120.200 -0.074 0.000 2.072 298 E HA -0.047 4.463 4.350 0.268 0.000 0.191 298 E C 1.893 178.432 176.600 -0.101 0.000 0.985 298 E CA 0.686 57.031 56.400 -0.091 0.000 0.801 298 E CB -0.505 29.121 29.700 -0.122 0.000 0.750 298 E HN 0.533 nan 8.360 nan 0.000 0.452 299 F N 1.920 121.715 119.950 -0.258 0.000 2.095 299 F HA -0.206 4.478 4.527 0.261 0.000 0.298 299 F C 2.242 177.922 175.800 -0.199 0.000 1.104 299 F CA 1.616 59.485 58.000 -0.219 0.000 1.232 299 F CB -0.410 38.502 39.000 -0.147 0.000 0.987 299 F HN -0.018 nan 8.300 nan 0.000 0.475 300 A N 0.512 123.079 122.820 -0.422 0.000 1.908 300 A HA -0.245 4.235 4.320 0.268 0.000 0.218 300 A C 2.204 179.384 177.584 -0.674 0.000 1.181 300 A CA 1.934 53.456 52.037 -0.857 0.000 0.627 300 A CB -0.811 17.407 19.000 -1.303 0.000 0.818 300 A HN 0.508 nan 8.150 nan 0.000 0.445 301 K N 0.224 120.445 120.400 -0.297 0.000 2.293 301 K HA -0.111 4.370 4.320 0.268 0.000 0.204 301 K C 1.618 178.172 176.600 -0.077 0.000 1.045 301 K CA 1.521 57.793 56.287 -0.025 0.000 0.933 301 K CB -0.160 32.339 32.500 -0.003 0.000 0.736 301 K HN 0.461 nan 8.250 nan 0.000 0.463 302 S N 0.437 115.996 115.700 -0.235 0.000 2.556 302 S HA 0.162 4.793 4.470 0.268 0.000 0.216 302 S C 0.581 175.104 174.600 -0.128 0.000 0.970 302 S CA -0.156 57.941 58.200 -0.171 0.000 0.912 302 S CB 0.116 63.157 63.200 -0.265 0.000 0.790 302 S HN 0.143 nan 8.310 nan 0.000 0.504 303 I N 3.533 123.944 120.570 -0.266 0.000 2.452 303 I HA 0.164 4.495 4.170 0.268 0.000 0.287 303 I C -2.510 173.610 176.117 0.004 0.000 1.079 303 I CA -2.325 58.874 61.300 -0.168 0.000 1.387 303 I CB 0.385 38.267 38.000 -0.196 0.000 1.404 303 I HN -0.154 nan 8.210 nan 0.000 0.522 304 P HA -0.044 nan 4.420 nan 0.000 0.260 304 P C 0.333 177.698 177.300 0.108 0.000 1.172 304 P CA 0.758 63.880 63.100 0.037 0.000 0.760 304 P CB 0.583 32.328 31.700 0.076 0.000 0.773 305 S N 0.334 116.079 115.700 0.075 0.000 2.427 305 S HA -0.265 4.365 4.470 0.268 0.000 0.253 305 S C 0.903 175.546 174.600 0.071 0.000 1.246 305 S CA 0.985 59.220 58.200 0.058 0.000 1.421 305 S CB -2.363 60.871 63.200 0.057 0.000 1.769 305 S HN 0.567 nan 8.310 nan 0.000 0.620 306 F N 2.638 122.578 119.950 -0.016 0.000 2.069 306 F HA -0.166 4.522 4.527 0.268 0.000 0.298 306 F C 2.251 178.033 175.800 -0.030 0.000 1.113 306 F CA 2.267 60.255 58.000 -0.020 0.000 1.214 306 F CB -0.408 38.569 39.000 -0.037 0.000 0.978 306 F HN 0.260 nan 8.300 nan 0.000 0.474 307 S N -0.568 115.175 115.700 0.070 0.000 2.447 307 S HA -0.162 4.469 4.470 0.268 0.000 0.233 307 S C 2.002 176.521 174.600 -0.134 0.000 1.006 307 S CA 1.116 59.298 58.200 -0.029 0.000 0.957 307 S CB -0.599 62.628 63.200 0.044 0.000 0.773 307 S HN 0.597 nan 8.310 nan 0.000 0.507 308 S N 0.622 116.243 115.700 -0.131 0.000 2.603 308 S HA 0.217 4.848 4.470 0.268 0.000 0.220 308 S C 0.474 174.925 174.600 -0.248 0.000 0.967 308 S CA -0.237 57.861 58.200 -0.171 0.000 0.920 308 S CB -0.444 62.686 63.200 -0.117 0.000 0.773 308 S HN 0.301 nan 8.310 nan 0.000 0.529 309 L N 1.440 122.501 121.223 -0.271 0.000 2.436 309 L HA 0.391 4.892 4.340 0.268 0.000 0.265 309 L C 0.261 176.979 176.870 -0.253 0.000 1.168 309 L CA -0.956 53.734 54.840 -0.251 0.000 0.815 309 L CB 0.160 42.049 42.059 -0.284 0.000 1.109 309 L HN 0.148 nan 8.230 nan 0.000 0.462 310 F N 0.984 120.857 119.950 -0.128 0.000 2.595 310 F HA -0.082 4.605 4.527 0.266 0.000 0.359 310 F C 1.121 176.848 175.800 -0.123 0.000 1.147 310 F CA 0.052 57.992 58.000 -0.099 0.000 1.341 310 F CB 0.287 39.248 39.000 -0.066 0.000 1.104 310 F HN 0.330 nan 8.300 nan 0.000 0.603 311 L N 3.038 124.323 121.223 0.104 0.000 2.079 311 L HA -0.259 4.242 4.340 0.268 0.000 0.210 311 L C 2.347 179.238 176.870 0.033 0.000 1.081 311 L CA 1.646 56.501 54.840 0.025 0.000 0.752 311 L CB -0.927 41.157 42.059 0.041 0.000 0.896 311 L HN 0.740 nan 8.230 nan 0.000 0.433 312 N N -1.512 117.228 118.700 0.068 0.000 2.166 312 N HA -0.212 4.689 4.740 0.268 0.000 0.186 312 N C 1.327 176.860 175.510 0.038 0.000 1.019 312 N CA 1.629 54.704 53.050 0.042 0.000 0.856 312 N CB -0.683 37.816 38.487 0.020 0.000 0.993 312 N HN 0.303 nan 8.380 nan 0.000 0.426 313 D N 1.026 121.449 120.400 0.038 0.000 2.117 313 D HA -0.087 4.714 4.640 0.268 0.000 0.198 313 D C 2.119 178.399 176.300 -0.033 0.000 0.982 313 D CA 0.829 54.837 54.000 0.012 0.000 0.828 313 D CB -0.182 40.627 40.800 0.016 0.000 0.967 313 D HN 0.464 nan 8.370 nan 0.000 0.464 314 Q N 0.168 119.881 119.800 -0.146 0.000 2.061 314 Q HA -0.119 4.382 4.340 0.268 0.000 0.204 314 Q C 2.358 178.432 176.000 0.124 0.000 0.984 314 Q CA 1.020 56.708 55.803 -0.190 0.000 0.846 314 Q CB -0.090 28.455 28.738 -0.322 0.000 0.902 314 Q HN 0.158 nan 8.270 nan 0.000 0.421 315 V N 0.582 120.545 119.914 0.082 0.000 2.343 315 V HA -0.269 4.012 4.120 0.268 0.000 0.247 315 V C 2.196 178.360 176.094 0.117 0.000 1.051 315 V CA 2.187 64.545 62.300 0.097 0.000 1.036 315 V CB -0.802 31.057 31.823 0.061 0.000 0.654 315 V HN 0.450 nan 8.190 nan 0.000 0.451 316 T N 0.255 114.886 114.554 0.128 0.000 2.708 316 T HA -0.134 4.376 4.350 0.268 0.000 0.266 316 T C 1.883 176.733 174.700 0.249 0.000 1.037 316 T CA 1.275 63.495 62.100 0.200 0.000 1.146 316 T CB -0.297 68.662 68.868 0.151 0.000 0.865 316 T HN 0.134 nan 8.240 nan 0.000 0.435 317 L N 0.747 122.094 121.223 0.207 0.000 2.042 317 L HA 0.019 4.520 4.340 0.268 0.000 0.210 317 L C 2.316 179.318 176.870 0.221 0.000 1.076 317 L CA 1.457 56.441 54.840 0.239 0.000 0.749 317 L CB -1.203 41.054 42.059 0.329 0.000 0.893 317 L HN 0.296 nan 8.230 nan 0.000 0.432 318 L N -0.977 120.371 121.223 0.208 0.000 2.027 318 L HA -0.225 4.276 4.340 0.268 0.000 0.206 318 L C 2.569 179.463 176.870 0.041 0.000 1.074 318 L CA 1.201 56.107 54.840 0.110 0.000 0.745 318 L CB -0.559 41.566 42.059 0.109 0.000 0.898 318 L HN 0.263 nan 8.230 nan 0.000 0.433 319 K N -0.011 120.410 120.400 0.035 0.000 2.034 319 K HA -0.262 4.219 4.320 0.268 0.000 0.214 319 K C 2.036 178.535 176.600 -0.167 0.000 1.051 319 K CA 2.154 58.375 56.287 -0.110 0.000 0.931 319 K CB -0.281 32.130 32.500 -0.148 0.000 0.715 319 K HN 0.189 nan 8.250 nan 0.000 0.446 320 Y N -1.115 119.200 120.300 0.024 0.000 2.517 320 Y HA 0.143 4.849 4.550 0.260 0.000 0.281 320 Y C 2.130 178.041 175.900 0.017 0.000 1.125 320 Y CA 0.817 58.935 58.100 0.030 0.000 1.283 320 Y CB 0.618 39.099 38.460 0.035 0.000 1.042 320 Y HN 0.264 nan 8.280 nan 0.000 0.547 321 G N -1.867 107.007 108.800 0.124 0.000 2.850 321 G HA2 -0.017 4.104 3.960 0.268 0.000 0.211 321 G HA3 -0.017 4.104 3.960 0.268 0.000 0.211 321 G C 1.519 176.392 174.900 -0.046 0.000 1.124 321 G CA 0.282 45.410 45.100 0.045 0.000 0.769 321 G HN 0.184 nan 8.290 nan 0.000 0.535 322 V N 0.712 120.577 119.914 -0.083 0.000 2.358 322 V HA -0.141 4.139 4.120 0.268 0.000 0.246 322 V C 2.473 178.339 176.094 -0.379 0.000 1.047 322 V CA 2.061 64.240 62.300 -0.201 0.000 1.035 322 V CB -0.453 31.245 31.823 -0.208 0.000 0.658 322 V HN 0.481 nan 8.190 nan 0.000 0.452 323 H N -0.204 118.675 119.070 -0.317 0.000 2.423 323 H HA -0.081 4.633 4.556 0.262 0.000 0.297 323 H C 2.305 177.258 175.328 -0.625 0.000 1.075 323 H CA 1.590 57.280 56.048 -0.597 0.000 1.342 323 H CB 0.066 29.509 29.762 -0.531 0.000 1.395 323 H HN 0.516 nan 8.280 nan 0.000 0.530 324 E N 0.266 120.345 120.200 -0.200 0.000 2.077 324 E HA -0.183 4.328 4.350 0.268 0.000 0.193 324 E C 2.388 178.867 176.600 -0.201 0.000 0.989 324 E CA 0.857 57.164 56.400 -0.154 0.000 0.800 324 E CB -0.086 29.561 29.700 -0.088 0.000 0.746 324 E HN 0.524 nan 8.360 nan 0.000 0.452 325 A N 1.151 123.845 122.820 -0.211 0.000 1.898 325 A HA -0.143 4.337 4.320 0.268 0.000 0.216 325 A C 2.171 179.612 177.584 -0.238 0.000 1.181 325 A CA 0.912 52.834 52.037 -0.191 0.000 0.620 325 A CB -0.513 18.390 19.000 -0.161 0.000 0.819 325 A HN 0.126 nan 8.150 nan 0.000 0.442 326 I N -1.401 118.956 120.570 -0.354 0.000 2.226 326 I HA -0.249 4.082 4.170 0.268 0.000 0.245 326 I C 2.112 178.115 176.117 -0.189 0.000 1.100 326 I CA 1.346 62.429 61.300 -0.360 0.000 1.374 326 I CB -0.333 37.325 38.000 -0.571 0.000 1.057 326 I HN 0.285 nan 8.210 nan 0.000 0.413 327 F N 0.735 120.574 119.950 -0.186 0.000 2.293 327 F HA 0.005 4.682 4.527 0.250 0.000 0.297 327 F C 2.578 178.249 175.800 -0.215 0.000 1.089 327 F CA 0.592 58.458 58.000 -0.223 0.000 1.377 327 F CB -1.410 37.397 39.000 -0.321 0.000 1.051 327 F HN -0.019 nan 8.300 nan 0.000 0.511 328 A N 0.020 122.801 122.820 -0.066 0.000 1.883 328 A HA -0.222 4.259 4.320 0.268 0.000 0.217 328 A C 2.292 179.858 177.584 -0.030 0.000 1.186 328 A CA 1.879 53.842 52.037 -0.123 0.000 0.624 328 A CB -0.762 18.250 19.000 0.021 0.000 0.822 328 A HN 0.334 nan 8.150 nan 0.000 0.444 329 M N -0.911 118.673 119.600 -0.028 0.000 2.349 329 M HA 0.061 4.702 4.480 0.268 0.000 0.266 329 M C 2.080 178.376 176.300 -0.007 0.000 1.076 329 M CA 0.577 55.857 55.300 -0.032 0.000 1.126 329 M CB -0.266 32.217 32.600 -0.195 0.000 1.392 329 M HN 0.450 nan 8.290 nan 0.000 0.440 330 L N 0.408 121.631 121.223 0.001 0.000 2.051 330 L HA -0.280 4.221 4.340 0.268 0.000 0.214 330 L C 2.592 179.470 176.870 0.014 0.000 1.076 330 L CA 1.785 56.627 54.840 0.004 0.000 0.758 330 L CB -0.488 41.587 42.059 0.027 0.000 0.890 330 L HN 0.323 nan 8.230 nan 0.000 0.433 331 A N -1.164 121.704 122.820 0.081 0.000 1.978 331 A HA -0.205 4.276 4.320 0.268 0.000 0.220 331 A C 2.304 179.963 177.584 0.124 0.000 1.170 331 A CA 1.920 54.037 52.037 0.133 0.000 0.636 331 A CB -0.536 18.643 19.000 0.297 0.000 0.810 331 A HN 0.533 nan 8.150 nan 0.000 0.448 332 S N -0.282 115.491 115.700 0.121 0.000 2.419 332 S HA -0.122 4.509 4.470 0.268 0.000 0.233 332 S C 1.436 176.088 174.600 0.087 0.000 1.016 332 S CA 1.492 59.757 58.200 0.108 0.000 0.974 332 S CB -0.484 62.780 63.200 0.106 0.000 0.786 332 S HN 0.848 nan 8.310 nan 0.000 0.492 333 I N -2.164 118.445 120.570 0.065 0.000 4.009 333 I HA 0.409 4.740 4.170 0.268 0.000 0.331 333 I C -0.319 175.844 176.117 0.077 0.000 1.462 333 I CA -0.344 60.998 61.300 0.070 0.000 1.117 333 I CB 0.458 38.486 38.000 0.046 0.000 1.091 333 I HN -0.129 nan 8.210 nan 0.000 0.410 334 V N 2.875 122.829 119.914 0.068 0.000 2.667 334 V HA 0.506 4.786 4.120 0.268 0.000 0.308 334 V C -0.495 175.708 176.094 0.182 0.000 1.048 334 V CA -0.404 61.946 62.300 0.083 0.000 0.928 334 V CB 1.921 33.700 31.823 -0.074 0.000 1.004 334 V HN 0.663 nan 8.190 nan 0.000 0.444 335 N N 2.161 121.032 118.700 0.285 0.000 2.761 335 N HA 0.355 5.255 4.740 0.268 0.000 0.283 335 N C 0.537 176.233 175.510 0.310 0.000 1.377 335 N CA -0.810 52.395 53.050 0.257 0.000 0.791 335 N CB 0.707 39.329 38.487 0.224 0.000 1.540 335 N HN 0.521 nan 8.380 nan 0.000 0.539 336 K N -1.455 119.076 120.400 0.217 0.000 2.286 336 K HA -0.146 4.334 4.320 0.268 0.000 0.203 336 K C -0.389 176.296 176.600 0.142 0.000 1.045 336 K CA 1.636 58.027 56.287 0.173 0.000 0.935 336 K CB -0.262 32.298 32.500 0.101 0.000 0.737 336 K HN 0.440 nan 8.250 nan 0.000 0.460 337 D N 0.477 121.010 120.400 0.223 0.000 2.360 337 D HA 0.167 4.968 4.640 0.268 0.000 0.210 337 D C 0.855 177.321 176.300 0.276 0.000 1.047 337 D CA 0.872 55.011 54.000 0.230 0.000 0.854 337 D CB 1.162 42.132 40.800 0.283 0.000 0.936 337 D HN 0.488 nan 8.370 nan 0.000 0.514 338 G N 0.438 109.416 108.800 0.298 0.000 2.339 338 G HA2 0.298 4.419 3.960 0.268 0.000 0.275 338 G HA3 0.298 4.419 3.960 0.268 0.000 0.275 338 G C -2.014 172.827 174.900 -0.099 0.000 1.323 338 G CA -0.525 44.561 45.100 -0.023 0.000 0.927 338 G HN 0.210 nan 8.290 nan 0.000 0.486 339 L N -1.559 119.328 121.223 -0.560 0.000 2.472 339 L HA 0.875 5.375 4.340 0.268 0.000 0.260 339 L C -0.853 175.878 176.870 -0.232 0.000 0.963 339 L CA -1.247 53.455 54.840 -0.230 0.000 0.829 339 L CB 1.843 43.850 42.059 -0.087 0.000 1.348 339 L HN 0.646 nan 8.230 nan 0.000 0.408 340 L N 3.966 125.208 121.223 0.031 0.000 2.416 340 L HA 0.567 5.068 4.340 0.268 0.000 0.272 340 L C 0.210 177.115 176.870 0.057 0.000 1.161 340 L CA -0.420 54.483 54.840 0.106 0.000 0.845 340 L CB 1.379 43.523 42.059 0.142 0.000 1.119 340 L HN 0.673 nan 8.230 nan 0.000 0.464 341 V N 0.493 120.434 119.914 0.045 0.000 3.126 341 V HA 0.832 5.113 4.120 0.268 0.000 0.314 341 V C 0.397 176.454 176.094 -0.062 0.000 1.138 341 V CA -0.700 61.628 62.300 0.047 0.000 1.034 341 V CB 1.514 33.425 31.823 0.147 0.000 1.075 341 V HN 0.975 nan 8.190 nan 0.000 0.442 342 A N 1.652 124.454 122.820 -0.031 0.000 2.312 342 A HA -0.257 4.224 4.320 0.268 0.000 0.286 342 A C 1.031 178.564 177.584 -0.084 0.000 1.425 342 A CA 1.537 53.501 52.037 -0.122 0.000 0.748 342 A CB -2.417 16.229 19.000 -0.589 0.000 1.126 342 A HN 2.307 nan 8.150 nan 0.000 0.368 343 N N -2.024 116.669 118.700 -0.012 0.000 2.735 343 N HA -0.191 4.710 4.740 0.268 0.000 0.248 343 N C 1.146 176.652 175.510 -0.006 0.000 1.083 343 N CA 1.598 54.646 53.050 -0.004 0.000 0.703 343 N CB -1.026 37.457 38.487 -0.007 0.000 1.005 343 N HN 2.602 nan 8.380 nan 0.000 0.550 344 G N -2.243 106.559 108.800 0.002 0.000 2.195 344 G HA2 -0.313 3.808 3.960 0.268 0.000 0.246 344 G HA3 -0.313 3.808 3.960 0.268 0.000 0.246 344 G C 0.748 175.654 174.900 0.010 0.000 0.984 344 G CA 0.578 45.693 45.100 0.024 0.000 0.633 344 G HN 0.490 nan 8.290 nan 0.000 0.525 345 S N 0.040 115.713 115.700 -0.045 0.000 2.453 345 S HA 0.370 5.001 4.470 0.268 0.000 0.231 345 S C 1.268 175.851 174.600 -0.029 0.000 1.005 345 S CA 1.150 59.313 58.200 -0.061 0.000 0.949 345 S CB 0.209 63.324 63.200 -0.142 0.000 0.774 345 S HN 1.515 nan 8.310 nan 0.000 0.510 346 G N 0.002 108.777 108.800 -0.043 0.000 2.574 346 G HA2 0.634 4.754 3.960 0.268 0.000 0.299 346 G HA3 0.634 4.754 3.960 0.268 0.000 0.299 346 G C -1.807 173.178 174.900 0.142 0.000 1.298 346 G CA -0.683 44.433 45.100 0.027 0.000 0.952 346 G HN 0.170 nan 8.290 nan 0.000 0.477 347 F N 2.088 122.046 119.950 0.013 0.000 2.553 347 F HA 0.564 5.252 4.527 0.268 0.000 0.335 347 F C -0.669 175.182 175.800 0.085 0.000 1.148 347 F CA -0.756 57.273 58.000 0.049 0.000 0.963 347 F CB 1.965 40.980 39.000 0.026 0.000 1.217 347 F HN 0.329 nan 8.300 nan 0.000 0.441 348 V N 4.903 124.679 119.914 -0.231 0.000 2.407 348 V HA 0.316 4.596 4.120 0.268 0.000 0.278 348 V C 0.293 176.280 176.094 -0.179 0.000 1.037 348 V CA -0.500 61.790 62.300 -0.016 0.000 0.900 348 V CB 1.474 33.402 31.823 0.175 0.000 0.983 348 V HN 0.831 nan 8.190 nan 0.000 0.459 349 T N 2.292 116.886 114.554 0.067 0.000 2.910 349 T HA 0.254 4.764 4.350 0.268 0.000 0.293 349 T C 1.045 175.775 174.700 0.049 0.000 1.015 349 T CA -0.427 61.719 62.100 0.078 0.000 1.094 349 T CB 1.117 70.107 68.868 0.203 0.000 0.968 349 T HN 0.632 nan 8.240 nan 0.000 0.521 350 R N 0.588 121.019 120.500 -0.116 0.000 2.115 350 R HA -0.086 4.415 4.340 0.268 0.000 0.230 350 R C 1.819 178.003 176.300 -0.193 0.000 1.111 350 R CA 1.022 56.880 56.100 -0.402 0.000 0.976 350 R CB -0.104 29.730 30.300 -0.778 0.000 0.870 350 R HN 0.689 nan 8.270 nan 0.000 0.445 351 E N 0.270 120.442 120.200 -0.048 0.000 2.077 351 E HA -0.203 4.308 4.350 0.268 0.000 0.193 351 E C 1.544 178.209 176.600 0.108 0.000 0.989 351 E CA 0.949 57.361 56.400 0.020 0.000 0.800 351 E CB -0.484 29.247 29.700 0.052 0.000 0.746 351 E HN 0.298 nan 8.360 nan 0.000 0.452 352 F N 1.421 121.381 119.950 0.017 0.000 2.095 352 F HA -0.161 4.527 4.527 0.268 0.000 0.298 352 F C 2.035 177.854 175.800 0.032 0.000 1.104 352 F CA 1.230 59.256 58.000 0.043 0.000 1.232 352 F CB -0.495 38.551 39.000 0.078 0.000 0.987 352 F HN -0.058 nan 8.300 nan 0.000 0.475 353 L N -0.135 120.985 121.223 -0.172 0.000 2.131 353 L HA -0.171 4.330 4.340 0.268 0.000 0.210 353 L C 2.540 179.314 176.870 -0.159 0.000 1.092 353 L CA 1.286 55.977 54.840 -0.247 0.000 0.759 353 L CB -0.666 41.358 42.059 -0.058 0.000 0.903 353 L HN 0.036 nan 8.230 nan 0.000 0.435 354 R N -0.261 120.173 120.500 -0.110 0.000 2.235 354 R HA -0.084 4.417 4.340 0.268 0.000 0.213 354 R C 2.405 178.674 176.300 -0.052 0.000 1.059 354 R CA 1.209 57.265 56.100 -0.072 0.000 0.997 354 R CB -0.138 30.121 30.300 -0.067 0.000 0.884 354 R HN 0.402 nan 8.270 nan 0.000 0.462 355 S N -0.191 115.473 115.700 -0.061 0.000 2.558 355 S HA 0.107 4.738 4.470 0.268 0.000 0.217 355 S C 0.774 175.343 174.600 -0.052 0.000 0.975 355 S CA -0.260 57.928 58.200 -0.021 0.000 0.912 355 S CB 0.013 63.253 63.200 0.066 0.000 0.776 355 S HN 0.058 nan 8.310 nan 0.000 0.526 356 L N 1.702 122.856 121.223 -0.115 0.000 2.466 356 L HA 0.391 4.892 4.340 0.268 0.000 0.257 356 L C 1.289 178.163 176.870 0.006 0.000 1.189 356 L CA -0.901 53.890 54.840 -0.081 0.000 0.813 356 L CB 0.281 42.266 42.059 -0.123 0.000 1.118 356 L HN 0.151 nan 8.230 nan 0.000 0.471 357 R N 0.599 121.136 120.500 0.062 0.000 2.756 357 R HA -0.088 4.412 4.340 0.268 0.000 0.264 357 R C 1.021 177.339 176.300 0.031 0.000 1.026 357 R CA 0.078 56.219 56.100 0.069 0.000 1.121 357 R CB 0.542 30.913 30.300 0.118 0.000 0.999 357 R HN 0.472 nan 8.270 nan 0.000 0.449 358 K N 3.627 123.999 120.400 -0.047 0.000 2.059 358 K HA -0.154 4.326 4.320 0.268 0.000 0.212 358 K C -0.962 175.522 176.600 -0.194 0.000 1.050 358 K CA 2.054 58.281 56.287 -0.099 0.000 0.927 358 K CB -0.756 31.687 32.500 -0.095 0.000 0.714 358 K HN 0.481 nan 8.250 nan 0.000 0.447 359 P HA -0.151 nan 4.420 nan 0.000 0.216 359 P C 1.061 178.040 177.300 -0.535 0.000 1.153 359 P CA 1.521 64.283 63.100 -0.562 0.000 0.848 359 P CB -0.111 31.034 31.700 -0.926 0.000 0.787 360 F N 1.415 121.246 119.950 -0.199 0.000 2.163 360 F HA -0.112 4.575 4.527 0.266 0.000 0.297 360 F C 2.824 178.576 175.800 -0.080 0.000 1.094 360 F CA 1.586 59.483 58.000 -0.173 0.000 1.290 360 F CB -1.871 37.010 39.000 -0.198 0.000 1.017 360 F HN -0.021 nan 8.300 nan 0.000 0.483 361 S N 0.636 116.378 115.700 0.071 0.000 2.365 361 S HA -0.246 4.385 4.470 0.268 0.000 0.225 361 S C 1.357 175.965 174.600 0.014 0.000 1.039 361 S CA 1.667 59.880 58.200 0.022 0.000 1.033 361 S CB -0.985 62.208 63.200 -0.012 0.000 0.887 361 S HN 0.530 nan 8.310 nan 0.000 0.447 362 D N 0.570 120.959 120.400 -0.019 0.000 2.339 362 D HA 0.244 5.045 4.640 0.268 0.000 0.217 362 D C 1.446 177.744 176.300 -0.003 0.000 1.050 362 D CA -0.102 53.889 54.000 -0.015 0.000 0.856 362 D CB -0.548 40.230 40.800 -0.035 0.000 0.922 362 D HN 0.490 nan 8.370 nan 0.000 0.518 363 I N 0.214 120.793 120.570 0.014 0.000 2.252 363 I HA -0.166 4.165 4.170 0.268 0.000 0.245 363 I C 2.007 178.191 176.117 0.112 0.000 1.102 363 I CA 0.939 62.288 61.300 0.081 0.000 1.385 363 I CB -0.014 38.067 38.000 0.135 0.000 1.064 363 I HN -0.015 nan 8.210 nan 0.000 0.414 364 I N 0.095 120.740 120.570 0.125 0.000 2.400 364 I HA -0.189 4.142 4.170 0.268 0.000 0.248 364 I C 2.511 178.741 176.117 0.188 0.000 1.109 364 I CA 0.773 62.163 61.300 0.150 0.000 1.425 364 I CB -0.278 37.843 38.000 0.201 0.000 1.094 364 I HN 0.118 nan 8.210 nan 0.000 0.425 365 E N 1.878 122.165 120.200 0.144 0.000 2.058 365 E HA -0.182 4.329 4.350 0.268 0.000 0.194 365 E C -0.587 176.099 176.600 0.143 0.000 0.997 365 E CA 1.828 58.317 56.400 0.149 0.000 0.801 365 E CB -1.248 28.482 29.700 0.049 0.000 0.746 365 E HN 0.249 nan 8.360 nan 0.000 0.450 366 P HA -0.140 nan 4.420 nan 0.000 0.217 366 P C 0.713 178.027 177.300 0.023 0.000 1.148 366 P CA 1.639 64.762 63.100 0.039 0.000 0.828 366 P CB 0.061 31.755 31.700 -0.010 0.000 0.783 367 K N -1.378 118.982 120.400 -0.067 0.000 2.057 367 K HA -0.044 4.437 4.320 0.268 0.000 0.206 367 K C 1.778 178.361 176.600 -0.028 0.000 1.050 367 K CA 1.270 57.447 56.287 -0.183 0.000 0.935 367 K CB -1.279 30.972 32.500 -0.415 0.000 0.715 367 K HN 0.082 nan 8.250 nan 0.000 0.439 368 F N 1.593 121.547 119.950 0.008 0.000 2.091 368 F HA -0.227 4.464 4.527 0.273 0.000 0.299 368 F C 2.117 177.954 175.800 0.063 0.000 1.103 368 F CA 1.602 59.627 58.000 0.043 0.000 1.228 368 F CB -0.266 38.751 39.000 0.027 0.000 0.984 368 F HN 0.155 nan 8.300 nan 0.000 0.477 369 E N -0.697 119.652 120.200 0.248 0.000 2.051 369 E HA -0.255 4.256 4.350 0.268 0.000 0.192 369 E C 2.079 178.768 176.600 0.147 0.000 0.991 369 E CA 1.479 57.978 56.400 0.165 0.000 0.799 369 E CB -0.444 29.331 29.700 0.126 0.000 0.748 369 E HN 0.406 nan 8.360 nan 0.000 0.449 370 F N 1.314 121.286 119.950 0.036 0.000 2.126 370 F HA -0.236 4.413 4.527 0.203 0.000 0.299 370 F C 2.130 177.974 175.800 0.073 0.000 1.096 370 F CA 1.567 59.587 58.000 0.033 0.000 1.255 370 F CB -0.258 38.725 39.000 -0.028 0.000 0.997 370 F HN -0.032 nan 8.300 nan 0.000 0.479 371 A N -0.201 122.717 122.820 0.163 0.000 1.902 371 A HA -0.115 4.366 4.320 0.268 0.000 0.217 371 A C 2.268 179.889 177.584 0.062 0.000 1.181 371 A CA 1.922 54.028 52.037 0.114 0.000 0.623 371 A CB -1.356 17.686 19.000 0.069 0.000 0.818 371 A HN 0.280 nan 8.150 nan 0.000 0.443 372 V N 0.279 120.236 119.914 0.071 0.000 2.358 372 V HA -0.262 4.018 4.120 0.268 0.000 0.246 372 V C 2.426 178.518 176.094 -0.004 0.000 1.047 372 V CA 2.267 64.604 62.300 0.062 0.000 1.035 372 V CB -0.697 31.183 31.823 0.095 0.000 0.658 372 V HN 0.529 nan 8.190 nan 0.000 0.452 373 K N -0.663 119.707 120.400 -0.050 0.000 2.026 373 K HA -0.185 4.296 4.320 0.268 0.000 0.208 373 K C 2.147 178.655 176.600 -0.153 0.000 1.048 373 K CA 1.812 58.037 56.287 -0.104 0.000 0.929 373 K CB -0.415 32.007 32.500 -0.130 0.000 0.713 373 K HN 0.383 nan 8.250 nan 0.000 0.439 374 F N 3.038 122.736 119.950 -0.420 0.000 2.126 374 F HA -0.229 4.432 4.527 0.224 0.000 0.299 374 F C 1.837 177.506 175.800 -0.218 0.000 1.096 374 F CA 1.456 59.208 58.000 -0.413 0.000 1.255 374 F CB -0.296 38.388 39.000 -0.527 0.000 0.997 374 F HN 0.053 nan 8.300 nan 0.000 0.479 375 N N 0.484 119.139 118.700 -0.075 0.000 2.272 375 N HA -0.140 4.761 4.740 0.268 0.000 0.185 375 N C 1.862 177.286 175.510 -0.143 0.000 1.014 375 N CA 1.136 54.131 53.050 -0.091 0.000 0.870 375 N CB -0.614 37.880 38.487 0.012 0.000 0.975 375 N HN 0.397 nan 8.380 nan 0.000 0.433 376 A N 0.453 123.185 122.820 -0.147 0.000 2.121 376 A HA -0.008 4.473 4.320 0.268 0.000 0.218 376 A C 2.143 179.623 177.584 -0.174 0.000 1.154 376 A CA 0.586 52.546 52.037 -0.128 0.000 0.679 376 A CB -0.433 18.507 19.000 -0.099 0.000 0.795 376 A HN 0.244 nan 8.150 nan 0.000 0.458 377 L N -1.153 119.895 121.223 -0.292 0.000 2.376 377 L HA -0.034 4.467 4.340 0.268 0.000 0.219 377 L C 0.349 177.053 176.870 -0.276 0.000 1.133 377 L CA 0.550 55.188 54.840 -0.338 0.000 0.816 377 L CB -0.595 41.136 42.059 -0.547 0.000 0.933 377 L HN 0.451 nan 8.230 nan 0.000 0.449 378 E N 0.935 121.001 120.200 -0.223 0.000 2.297 378 E HA -0.208 4.303 4.350 0.268 0.000 0.228 378 E C -0.204 176.373 176.600 -0.039 0.000 1.213 378 E CA 0.006 56.346 56.400 -0.100 0.000 0.712 378 E CB -1.492 28.189 29.700 -0.031 0.000 1.202 378 E HN 0.445 nan 8.360 nan 0.000 0.376 379 L N 0.898 122.022 121.223 -0.167 0.000 2.473 379 L HA 0.107 4.608 4.340 0.268 0.000 0.268 379 L C 1.098 177.988 176.870 0.034 0.000 1.215 379 L CA 0.213 55.001 54.840 -0.086 0.000 0.823 379 L CB 0.154 42.085 42.059 -0.213 0.000 1.099 379 L HN 0.186 nan 8.230 nan 0.000 0.483 380 D N -1.171 119.288 120.400 0.099 0.000 2.592 380 D HA 0.126 4.926 4.640 0.268 0.000 0.259 380 D C 0.257 176.587 176.300 0.050 0.000 1.144 380 D CA -0.612 53.431 54.000 0.071 0.000 1.080 380 D CB 0.585 41.416 40.800 0.051 0.000 1.225 380 D HN 0.341 nan 8.370 nan 0.000 0.619 381 D N -0.787 119.652 120.400 0.064 0.000 2.178 381 D HA -0.144 4.657 4.640 0.268 0.000 0.202 381 D C 1.952 178.179 176.300 -0.121 0.000 0.974 381 D CA 1.743 55.737 54.000 -0.009 0.000 0.841 381 D CB -0.115 40.827 40.800 0.237 0.000 0.953 381 D HN 0.479 nan 8.370 nan 0.000 0.478 382 S N 0.955 116.622 115.700 -0.056 0.000 2.383 382 S HA -0.145 4.485 4.470 0.268 0.000 0.227 382 S C 1.511 176.031 174.600 -0.133 0.000 1.026 382 S CA 0.923 58.984 58.200 -0.232 0.000 0.981 382 S CB -0.081 62.834 63.200 -0.476 0.000 0.818 382 S HN 0.062 nan 8.310 nan 0.000 0.472 383 D N 2.002 122.449 120.400 0.077 0.000 2.097 383 D HA 0.009 4.810 4.640 0.268 0.000 0.197 383 D C 2.077 178.432 176.300 0.091 0.000 0.984 383 D CA 1.006 55.094 54.000 0.146 0.000 0.826 383 D CB -0.492 40.403 40.800 0.160 0.000 0.973 383 D HN 0.365 nan 8.370 nan 0.000 0.460 384 L N 1.034 122.264 121.223 0.010 0.000 2.079 384 L HA -0.175 4.326 4.340 0.268 0.000 0.210 384 L C 2.613 179.481 176.870 -0.004 0.000 1.081 384 L CA 1.087 55.954 54.840 0.046 0.000 0.752 384 L CB -0.396 41.651 42.059 -0.020 0.000 0.896 384 L HN -0.025 nan 8.230 nan 0.000 0.433 385 A N -0.062 122.595 122.820 -0.273 0.000 1.908 385 A HA -0.210 4.271 4.320 0.268 0.000 0.218 385 A C 2.224 179.945 177.584 0.229 0.000 1.181 385 A CA 1.724 53.710 52.037 -0.085 0.000 0.627 385 A CB -0.678 18.284 19.000 -0.064 0.000 0.818 385 A HN 0.391 nan 8.150 nan 0.000 0.445 386 L N -2.598 118.743 121.223 0.196 0.000 2.131 386 L HA -0.037 4.464 4.340 0.268 0.000 0.206 386 L C 2.387 179.453 176.870 0.327 0.000 1.087 386 L CA 0.938 55.944 54.840 0.277 0.000 0.767 386 L CB -0.406 41.798 42.059 0.242 0.000 0.917 386 L HN 0.467 nan 8.230 nan 0.000 0.441 387 F N 1.490 121.543 119.950 0.172 0.000 2.075 387 F HA -0.265 4.325 4.527 0.105 0.000 0.297 387 F C 2.380 178.277 175.800 0.161 0.000 1.113 387 F CA 2.016 60.122 58.000 0.177 0.000 1.218 387 F CB -0.254 38.861 39.000 0.192 0.000 0.984 387 F HN 0.054 nan 8.300 nan 0.000 0.472 388 I N -0.621 120.053 120.570 0.173 0.000 2.226 388 I HA -0.150 4.180 4.170 0.268 0.000 0.245 388 I C 2.386 178.605 176.117 0.171 0.000 1.100 388 I CA 1.636 62.971 61.300 0.059 0.000 1.374 388 I CB -1.428 36.567 38.000 -0.009 0.000 1.057 388 I HN 0.114 nan 8.210 nan 0.000 0.413 389 A N 1.609 124.645 122.820 0.359 0.000 1.892 389 A HA -0.172 4.309 4.320 0.268 0.000 0.218 389 A C 2.582 180.267 177.584 0.168 0.000 1.188 389 A CA 2.597 54.829 52.037 0.325 0.000 0.631 389 A CB -1.242 17.955 19.000 0.329 0.000 0.822 389 A HN 0.674 nan 8.150 nan 0.000 0.447 390 A N -0.498 122.396 122.820 0.123 0.000 1.930 390 A HA -0.015 4.466 4.320 0.268 0.000 0.217 390 A C 2.127 179.696 177.584 -0.025 0.000 1.175 390 A CA 1.356 53.434 52.037 0.067 0.000 0.627 390 A CB -0.550 18.493 19.000 0.072 0.000 0.815 390 A HN 0.511 nan 8.150 nan 0.000 0.443 391 I N -0.329 120.163 120.570 -0.131 0.000 2.127 391 I HA -0.290 4.041 4.170 0.268 0.000 0.241 391 I C 2.297 178.398 176.117 -0.027 0.000 1.075 391 I CA 1.593 62.801 61.300 -0.152 0.000 1.334 391 I CB -0.315 37.539 38.000 -0.243 0.000 1.040 391 I HN 0.305 nan 8.210 nan 0.000 0.405 392 I N 0.112 120.697 120.570 0.025 0.000 2.286 392 I HA -0.249 4.082 4.170 0.268 0.000 0.248 392 I C 1.269 177.457 176.117 0.119 0.000 1.115 392 I CA 1.199 62.540 61.300 0.068 0.000 1.392 392 I CB -0.097 37.929 38.000 0.044 0.000 1.065 392 I HN 0.153 nan 8.210 nan 0.000 0.418 393 L N 1.041 122.334 121.223 0.117 0.000 2.939 393 L HA 0.090 4.590 4.340 0.268 0.000 0.239 393 L C -0.048 176.877 176.870 0.091 0.000 1.325 393 L CA -0.073 54.850 54.840 0.139 0.000 1.170 393 L CB -0.446 41.707 42.059 0.158 0.000 1.538 393 L HN 0.222 nan 8.230 nan 0.000 0.452 394 C N 0.261 119.602 119.300 0.069 0.000 2.566 394 C HA 0.248 4.868 4.460 0.268 0.000 0.393 394 C C 1.994 177.005 174.990 0.034 0.000 1.309 394 C CA -0.380 58.662 59.018 0.040 0.000 1.801 394 C CB 0.167 27.919 27.740 0.021 0.000 2.493 394 C HN 0.809 nan 8.230 nan 0.000 0.575 395 G N 1.904 110.720 108.800 0.026 0.000 2.650 395 G HA2 -0.081 4.040 3.960 0.268 0.000 0.214 395 G HA3 -0.081 4.040 3.960 0.268 0.000 0.214 395 G C 0.671 175.566 174.900 -0.007 0.000 1.136 395 G CA 0.534 45.645 45.100 0.017 0.000 0.789 395 G HN 0.883 nan 8.290 nan 0.000 0.536 396 D N -0.248 120.139 120.400 -0.021 0.000 2.427 396 D HA 0.112 4.913 4.640 0.268 0.000 0.224 396 D C 0.662 176.900 176.300 -0.104 0.000 1.157 396 D CA -0.583 53.388 54.000 -0.047 0.000 0.828 396 D CB 0.185 40.965 40.800 -0.033 0.000 0.974 396 D HN -0.123 nan 8.370 nan 0.000 0.498 397 R N 1.527 121.953 120.500 -0.124 0.000 2.537 397 R HA 0.271 4.772 4.340 0.268 0.000 0.280 397 R C -2.320 173.778 176.300 -0.337 0.000 1.058 397 R CA -2.072 53.857 56.100 -0.286 0.000 1.057 397 R CB -0.708 29.482 30.300 -0.184 0.000 0.973 397 R HN 0.114 nan 8.270 nan 0.000 0.438 398 P HA 0.032 nan 4.420 nan 0.000 0.264 398 P C 0.564 177.757 177.300 -0.178 0.000 1.193 398 P CA 0.726 63.625 63.100 -0.334 0.000 0.763 398 P CB 0.463 31.938 31.700 -0.375 0.000 0.810 399 G N 2.319 111.072 108.800 -0.078 0.000 2.143 399 G HA2 -0.254 3.867 3.960 0.268 0.000 0.248 399 G HA3 -0.254 3.867 3.960 0.268 0.000 0.248 399 G C 0.019 174.911 174.900 -0.014 0.000 0.991 399 G CA -0.527 44.561 45.100 -0.021 0.000 0.689 399 G HN 0.493 nan 8.290 nan 0.000 0.522 400 L N 0.023 121.227 121.223 -0.031 0.000 2.453 400 L HA 0.325 4.826 4.340 0.268 0.000 0.272 400 L C 1.974 178.838 176.870 -0.011 0.000 1.182 400 L CA 0.145 54.978 54.840 -0.011 0.000 0.858 400 L CB 1.000 43.051 42.059 -0.014 0.000 1.120 400 L HN 0.407 nan 8.230 nan 0.000 0.474 401 M N 2.935 122.532 119.600 -0.005 0.000 2.171 401 M HA -0.039 4.602 4.480 0.268 0.000 0.260 401 M C 0.793 177.090 176.300 -0.004 0.000 1.087 401 M CA 1.274 56.562 55.300 -0.020 0.000 1.154 401 M CB 0.193 32.766 32.600 -0.047 0.000 1.331 401 M HN 0.529 nan 8.290 nan 0.000 0.431 402 N N 1.092 119.805 118.700 0.022 0.000 3.105 402 N HA 0.157 5.058 4.740 0.268 0.000 0.256 402 N C 0.459 175.983 175.510 0.025 0.000 1.174 402 N CA -0.065 53.005 53.050 0.033 0.000 1.030 402 N CB 0.602 39.132 38.487 0.072 0.000 1.305 402 N HN 0.095 nan 8.380 nan 0.000 0.509 403 V N 3.433 123.354 119.914 0.013 0.000 2.255 403 V HA -0.152 4.129 4.120 0.268 0.000 0.247 403 V C -0.685 175.419 176.094 0.017 0.000 1.051 403 V CA 1.755 64.061 62.300 0.011 0.000 1.018 403 V CB -1.118 30.706 31.823 0.001 0.000 0.641 403 V HN 0.465 nan 8.190 nan 0.000 0.445 404 P HA -0.161 nan 4.420 nan 0.000 0.216 404 P C 1.682 178.995 177.300 0.022 0.000 1.150 404 P CA 1.359 64.469 63.100 0.018 0.000 0.837 404 P CB -0.035 31.675 31.700 0.015 0.000 0.786 405 R N -0.008 120.507 120.500 0.025 0.000 2.066 405 R HA -0.068 4.433 4.340 0.268 0.000 0.232 405 R C 1.968 178.287 176.300 0.032 0.000 1.131 405 R CA 1.434 57.550 56.100 0.026 0.000 0.955 405 R CB -1.456 28.860 30.300 0.027 0.000 0.851 405 R HN -0.061 nan 8.270 nan 0.000 0.432 406 V N 1.319 121.255 119.914 0.036 0.000 2.332 406 V HA -0.262 4.019 4.120 0.268 0.000 0.248 406 V C 2.083 178.209 176.094 0.053 0.000 1.055 406 V CA 2.319 64.650 62.300 0.051 0.000 1.038 406 V CB -0.546 31.307 31.823 0.050 0.000 0.651 406 V HN 0.442 nan 8.190 nan 0.000 0.450 407 E N 0.197 120.421 120.200 0.039 0.000 2.077 407 E HA -0.211 4.300 4.350 0.268 0.000 0.193 407 E C 2.361 178.983 176.600 0.038 0.000 0.989 407 E CA 1.334 57.756 56.400 0.037 0.000 0.800 407 E CB -0.354 29.363 29.700 0.028 0.000 0.746 407 E HN 0.614 nan 8.360 nan 0.000 0.452 408 A N 1.357 124.196 122.820 0.031 0.000 1.877 408 A HA -0.193 4.288 4.320 0.268 0.000 0.216 408 A C 2.206 179.807 177.584 0.028 0.000 1.186 408 A CA 1.273 53.324 52.037 0.023 0.000 0.620 408 A CB -0.692 18.318 19.000 0.016 0.000 0.822 408 A HN 0.145 nan 8.150 nan 0.000 0.443 409 I N -0.712 119.887 120.570 0.047 0.000 2.226 409 I HA -0.314 4.017 4.170 0.268 0.000 0.245 409 I C 2.801 178.969 176.117 0.085 0.000 1.100 409 I CA 1.790 63.135 61.300 0.075 0.000 1.374 409 I CB -0.445 37.620 38.000 0.108 0.000 1.057 409 I HN 0.501 nan 8.210 nan 0.000 0.413 410 Q N 0.788 120.638 119.800 0.084 0.000 2.135 410 Q HA -0.298 4.203 4.340 0.268 0.000 0.204 410 Q C 1.765 177.811 176.000 0.076 0.000 0.981 410 Q CA 2.247 58.105 55.803 0.092 0.000 0.856 410 Q CB -0.051 28.735 28.738 0.080 0.000 0.902 410 Q HN 0.458 nan 8.270 nan 0.000 0.425 411 D N -1.053 119.377 120.400 0.049 0.000 2.144 411 D HA -0.124 4.677 4.640 0.268 0.000 0.199 411 D C 1.587 177.878 176.300 -0.014 0.000 0.984 411 D CA 1.730 55.752 54.000 0.037 0.000 0.834 411 D CB 0.063 40.877 40.800 0.023 0.000 0.955 411 D HN 0.201 nan 8.370 nan 0.000 0.465 412 T N -0.078 114.435 114.554 -0.068 0.000 2.684 412 T HA -0.137 4.373 4.350 0.268 0.000 0.267 412 T C 2.025 176.522 174.700 -0.339 0.000 1.036 412 T CA 1.147 63.107 62.100 -0.234 0.000 1.148 412 T CB -0.288 68.427 68.868 -0.256 0.000 0.863 412 T HN 0.198 nan 8.240 nan 0.000 0.436 413 I N 0.687 121.196 120.570 -0.102 0.000 2.226 413 I HA -0.143 4.188 4.170 0.268 0.000 0.245 413 I C 2.275 178.472 176.117 0.133 0.000 1.100 413 I CA 1.233 62.599 61.300 0.111 0.000 1.374 413 I CB -0.433 37.732 38.000 0.274 0.000 1.057 413 I HN 0.188 nan 8.210 nan 0.000 0.413 414 L N 0.058 121.366 121.223 0.141 0.000 2.093 414 L HA -0.150 4.351 4.340 0.268 0.000 0.208 414 L C 2.816 179.756 176.870 0.117 0.000 1.085 414 L CA 1.186 56.178 54.840 0.253 0.000 0.755 414 L CB -0.562 41.687 42.059 0.316 0.000 0.904 414 L HN 0.194 nan 8.230 nan 0.000 0.435 415 R N 0.109 120.610 120.500 0.002 0.000 2.081 415 R HA -0.136 4.365 4.340 0.268 0.000 0.235 415 R C 2.417 178.691 176.300 -0.043 0.000 1.131 415 R CA 1.363 57.419 56.100 -0.075 0.000 0.960 415 R CB -0.589 29.651 30.300 -0.100 0.000 0.856 415 R HN 0.338 nan 8.270 nan 0.000 0.436 416 A N 1.682 124.473 122.820 -0.048 0.000 1.883 416 A HA -0.187 4.294 4.320 0.268 0.000 0.217 416 A C 2.153 179.883 177.584 0.242 0.000 1.186 416 A CA 1.277 53.364 52.037 0.083 0.000 0.624 416 A CB -0.523 18.532 19.000 0.091 0.000 0.822 416 A HN 0.235 nan 8.150 nan 0.000 0.444 417 L N -0.023 121.332 121.223 0.220 0.000 2.046 417 L HA -0.122 4.379 4.340 0.268 0.000 0.208 417 L C 2.222 179.189 176.870 0.162 0.000 1.077 417 L CA 2.697 57.710 54.840 0.288 0.000 0.747 417 L CB -0.791 41.516 42.059 0.414 0.000 0.896 417 L HN 0.600 nan 8.230 nan 0.000 0.432 418 E N -1.244 118.851 120.200 -0.173 0.000 2.051 418 E HA -0.303 4.208 4.350 0.268 0.000 0.192 418 E C 2.182 178.706 176.600 -0.125 0.000 0.991 418 E CA 1.586 57.676 56.400 -0.516 0.000 0.799 418 E CB -0.402 28.713 29.700 -0.975 0.000 0.748 418 E HN 0.530 nan 8.360 nan 0.000 0.449 419 F N 1.027 120.904 119.950 -0.122 0.000 2.095 419 F HA -0.261 4.424 4.527 0.263 0.000 0.298 419 F C 2.395 178.214 175.800 0.031 0.000 1.104 419 F CA 2.159 60.136 58.000 -0.038 0.000 1.232 419 F CB -0.430 38.563 39.000 -0.012 0.000 0.987 419 F HN 0.162 nan 8.300 nan 0.000 0.475 420 H N 0.654 119.781 119.070 0.095 0.000 2.353 420 H HA -0.133 4.581 4.556 0.264 0.000 0.300 420 H C 2.199 177.496 175.328 -0.052 0.000 1.090 420 H CA 2.101 58.156 56.048 0.010 0.000 1.327 420 H CB -0.233 29.628 29.762 0.165 0.000 1.383 420 H HN 0.375 nan 8.280 nan 0.000 0.508 421 L N 0.507 121.738 121.223 0.014 0.000 2.083 421 L HA -0.211 4.290 4.340 0.268 0.000 0.209 421 L C 2.829 179.650 176.870 -0.081 0.000 1.083 421 L CA 1.161 56.004 54.840 0.006 0.000 0.752 421 L CB -0.409 41.681 42.059 0.053 0.000 0.899 421 L HN 0.317 nan 8.230 nan 0.000 0.433 422 Q N 0.069 119.767 119.800 -0.171 0.000 2.061 422 Q HA -0.215 4.286 4.340 0.268 0.000 0.204 422 Q C 2.481 178.321 176.000 -0.266 0.000 0.984 422 Q CA 1.843 57.523 55.803 -0.204 0.000 0.846 422 Q CB -0.376 28.210 28.738 -0.254 0.000 0.902 422 Q HN 0.573 nan 8.270 nan 0.000 0.421 423 A N 1.155 123.717 122.820 -0.429 0.000 1.855 423 A HA -0.212 4.268 4.320 0.268 0.000 0.215 423 A C 1.850 179.232 177.584 -0.338 0.000 1.191 423 A CA 1.661 53.446 52.037 -0.419 0.000 0.613 423 A CB -0.779 17.883 19.000 -0.564 0.000 0.829 423 A HN 0.434 nan 8.150 nan 0.000 0.442 424 N N -1.745 116.709 118.700 -0.410 0.000 2.250 424 N HA -0.086 4.815 4.740 0.268 0.000 0.181 424 N C -0.117 175.118 175.510 -0.459 0.000 1.017 424 N CA 0.510 53.297 53.050 -0.437 0.000 0.866 424 N CB 0.013 38.171 38.487 -0.548 0.000 0.985 424 N HN 0.586 nan 8.380 nan 0.000 0.429 425 H N -0.428 118.520 119.070 -0.204 0.000 2.336 425 H HA 0.210 4.933 4.556 0.278 0.000 0.230 425 H C -1.897 173.359 175.328 -0.119 0.000 1.426 425 H CA -1.357 54.609 56.048 -0.137 0.000 1.359 425 H CB 1.621 31.316 29.762 -0.112 0.000 1.555 425 H HN 0.323 nan 8.280 nan 0.000 0.512 426 P HA -0.102 nan 4.420 nan 0.000 0.218 426 P C 0.678 177.958 177.300 -0.033 0.000 1.149 426 P CA 1.207 64.269 63.100 -0.063 0.000 0.817 426 P CB 0.451 32.101 31.700 -0.084 0.000 0.785 427 D N -1.199 119.188 120.400 -0.023 0.000 2.350 427 D HA 0.124 4.925 4.640 0.268 0.000 0.213 427 D C 0.586 176.884 176.300 -0.003 0.000 1.031 427 D CA 0.066 54.057 54.000 -0.016 0.000 0.861 427 D CB -0.255 40.532 40.800 -0.022 0.000 0.926 427 D HN 0.038 nan 8.370 nan 0.000 0.520 428 A N 1.002 123.831 122.820 0.015 0.000 2.915 428 A HA 0.495 4.976 4.320 0.268 0.000 0.292 428 A C 0.667 178.248 177.584 -0.005 0.000 1.632 428 A CA -0.386 51.655 52.037 0.007 0.000 1.337 428 A CB -1.055 17.954 19.000 0.016 0.000 1.111 428 A HN 0.239 nan 8.150 nan 0.000 0.569 429 Q N 1.784 121.580 119.800 -0.006 0.000 2.286 429 Q HA 0.353 4.853 4.340 0.268 0.000 0.290 429 Q C 0.807 176.807 176.000 -0.001 0.000 1.049 429 Q CA 0.553 56.356 55.803 -0.001 0.000 0.923 429 Q CB -0.353 28.384 28.738 -0.002 0.000 1.183 429 Q HN 1.055 nan 8.270 nan 0.000 0.383 430 Q N -0.450 119.361 119.800 0.018 0.000 2.429 430 Q HA -0.221 4.280 4.340 0.268 0.000 0.232 430 Q C 0.935 176.947 176.000 0.020 0.000 0.724 430 Q CA 0.983 56.802 55.803 0.027 0.000 1.287 430 Q CB -2.372 26.372 28.738 0.010 0.000 1.429 430 Q HN 0.829 nan 8.270 nan 0.000 0.721 431 L N 0.003 121.233 121.223 0.010 0.000 2.046 431 L HA -0.033 4.468 4.340 0.268 0.000 0.208 431 L C 2.004 178.899 176.870 0.043 0.000 1.077 431 L CA 2.325 57.147 54.840 -0.032 0.000 0.747 431 L CB -0.588 41.405 42.059 -0.110 0.000 0.896 431 L HN 0.322 nan 8.230 nan 0.000 0.432 432 F N 1.014 120.950 119.950 -0.025 0.000 2.113 432 F HA -0.022 4.697 4.527 0.321 0.000 0.297 432 F C -0.579 175.252 175.800 0.051 0.000 1.103 432 F CA 0.977 58.992 58.000 0.025 0.000 1.248 432 F CB -1.596 37.428 39.000 0.041 0.000 0.999 432 F HN 0.154 nan 8.300 nan 0.000 0.475 433 P HA -0.149 nan 4.420 nan 0.000 0.218 433 P C 1.215 178.467 177.300 -0.079 0.000 1.149 433 P CA 1.787 64.829 63.100 -0.096 0.000 0.817 433 P CB -0.128 31.580 31.700 0.013 0.000 0.785 434 K N -0.447 119.926 120.400 -0.045 0.000 2.057 434 K HA -0.082 4.399 4.320 0.268 0.000 0.207 434 K C 2.056 178.646 176.600 -0.016 0.000 1.049 434 K CA 1.160 57.425 56.287 -0.036 0.000 0.931 434 K CB -0.669 31.794 32.500 -0.062 0.000 0.714 434 K HN 0.164 nan 8.250 nan 0.000 0.440 435 L N 0.821 122.020 121.223 -0.040 0.000 2.056 435 L HA -0.178 4.322 4.340 0.268 0.000 0.207 435 L C 2.295 179.282 176.870 0.194 0.000 1.078 435 L CA 0.971 55.853 54.840 0.070 0.000 0.749 435 L CB -0.407 41.679 42.059 0.046 0.000 0.901 435 L HN 0.195 nan 8.230 nan 0.000 0.433 436 L N -0.518 120.666 121.223 -0.065 0.000 2.079 436 L HA -0.243 4.258 4.340 0.268 0.000 0.210 436 L C 2.659 179.556 176.870 0.044 0.000 1.081 436 L CA 1.045 55.843 54.840 -0.070 0.000 0.752 436 L CB -0.423 41.486 42.059 -0.250 0.000 0.896 436 L HN 0.313 nan 8.230 nan 0.000 0.433 437 Q N 0.256 120.087 119.800 0.051 0.000 2.172 437 Q HA -0.161 4.340 4.340 0.268 0.000 0.200 437 Q C 2.074 178.179 176.000 0.174 0.000 0.964 437 Q CA 1.401 57.256 55.803 0.087 0.000 0.855 437 Q CB 0.053 28.827 28.738 0.060 0.000 0.918 437 Q HN 0.095 nan 8.270 nan 0.000 0.444 438 K N -0.155 120.401 120.400 0.260 0.000 2.147 438 K HA -0.061 4.420 4.320 0.268 0.000 0.205 438 K C 1.952 178.822 176.600 0.450 0.000 1.049 438 K CA 1.336 57.888 56.287 0.441 0.000 0.936 438 K CB -0.293 32.561 32.500 0.590 0.000 0.722 438 K HN 0.405 nan 8.250 nan 0.000 0.446 439 M N -0.210 119.596 119.600 0.343 0.000 2.132 439 M HA -0.100 4.540 4.480 0.268 0.000 0.263 439 M C 2.269 178.626 176.300 0.095 0.000 1.065 439 M CA 1.622 57.009 55.300 0.146 0.000 1.122 439 M CB -0.333 32.280 32.600 0.022 0.000 1.365 439 M HN 0.090 nan 8.290 nan 0.000 0.411 440 A N 0.487 123.369 122.820 0.103 0.000 1.930 440 A HA -0.171 4.309 4.320 0.268 0.000 0.217 440 A C 1.646 179.290 177.584 0.100 0.000 1.175 440 A CA 1.899 53.985 52.037 0.081 0.000 0.627 440 A CB -0.692 18.349 19.000 0.069 0.000 0.815 440 A HN 0.381 nan 8.150 nan 0.000 0.443 441 D N 0.265 120.758 120.400 0.156 0.000 2.123 441 D HA -0.151 4.650 4.640 0.268 0.000 0.196 441 D C 1.870 178.224 176.300 0.090 0.000 0.992 441 D CA 1.129 55.240 54.000 0.186 0.000 0.833 441 D CB -0.441 40.572 40.800 0.355 0.000 0.954 441 D HN 0.451 nan 8.370 nan 0.000 0.455 442 L N 0.198 121.438 121.223 0.030 0.000 2.083 442 L HA -0.117 4.384 4.340 0.268 0.000 0.209 442 L C 2.607 179.462 176.870 -0.024 0.000 1.083 442 L CA 0.916 55.669 54.840 -0.144 0.000 0.752 442 L CB -0.241 41.733 42.059 -0.141 0.000 0.899 442 L HN -0.030 nan 8.230 nan 0.000 0.433 443 R N -0.203 120.311 120.500 0.025 0.000 2.096 443 R HA -0.242 4.259 4.340 0.268 0.000 0.235 443 R C 2.318 178.659 176.300 0.069 0.000 1.127 443 R CA 1.667 57.800 56.100 0.054 0.000 0.968 443 R CB -0.023 30.309 30.300 0.052 0.000 0.861 443 R HN 0.237 nan 8.270 nan 0.000 0.440 444 Q N 0.393 120.228 119.800 0.058 0.000 2.137 444 Q HA -0.090 4.410 4.340 0.268 0.000 0.198 444 Q C 1.886 177.919 176.000 0.056 0.000 0.960 444 Q CA 1.064 56.903 55.803 0.060 0.000 0.847 444 Q CB -0.295 28.479 28.738 0.060 0.000 0.915 444 Q HN 0.326 nan 8.270 nan 0.000 0.448 445 L N -0.494 120.746 121.223 0.027 0.000 2.043 445 L HA -0.155 4.346 4.340 0.268 0.000 0.212 445 L C 2.040 178.968 176.870 0.098 0.000 1.075 445 L CA 1.692 56.530 54.840 -0.003 0.000 0.752 445 L CB -0.672 41.292 42.059 -0.159 0.000 0.891 445 L HN 0.175 nan 8.230 nan 0.000 0.432 446 V N -1.392 118.618 119.914 0.160 0.000 2.407 446 V HA -0.223 4.057 4.120 0.268 0.000 0.245 446 V C 2.412 178.637 176.094 0.219 0.000 1.041 446 V CA 1.854 64.319 62.300 0.275 0.000 1.040 446 V CB -0.755 31.204 31.823 0.227 0.000 0.671 446 V HN 0.512 nan 8.190 nan 0.000 0.455 447 T N 0.016 114.660 114.554 0.150 0.000 2.624 447 T HA -0.282 4.229 4.350 0.268 0.000 0.268 447 T C 1.797 176.546 174.700 0.082 0.000 1.041 447 T CA 2.113 64.282 62.100 0.115 0.000 1.159 447 T CB -0.273 68.649 68.868 0.090 0.000 0.863 447 T HN 0.589 nan 8.240 nan 0.000 0.434 448 E N -0.483 119.761 120.200 0.074 0.000 2.106 448 E HA -0.146 4.365 4.350 0.268 0.000 0.192 448 E C 2.141 178.757 176.600 0.027 0.000 0.984 448 E CA 0.892 57.314 56.400 0.037 0.000 0.806 448 E CB -0.164 29.553 29.700 0.030 0.000 0.750 448 E HN 0.565 nan 8.360 nan 0.000 0.458 449 H N 0.717 119.783 119.070 -0.008 0.000 2.319 449 H HA -0.101 4.617 4.556 0.271 0.000 0.299 449 H C 1.902 177.153 175.328 -0.129 0.000 1.092 449 H CA 1.997 58.031 56.048 -0.023 0.000 1.302 449 H CB -0.159 29.680 29.762 0.129 0.000 1.373 449 H HN 0.159 nan 8.280 nan 0.000 0.497 450 A N 0.314 123.069 122.820 -0.108 0.000 1.902 450 A HA -0.251 4.230 4.320 0.268 0.000 0.217 450 A C 2.300 179.719 177.584 -0.276 0.000 1.181 450 A CA 1.867 53.738 52.037 -0.277 0.000 0.623 450 A CB -0.653 18.380 19.000 0.055 0.000 0.818 450 A HN 0.666 nan 8.150 nan 0.000 0.443 451 Q N -0.854 118.860 119.800 -0.143 0.000 2.096 451 Q HA -0.172 4.329 4.340 0.268 0.000 0.204 451 Q C 2.200 178.091 176.000 -0.182 0.000 0.982 451 Q CA 1.944 57.674 55.803 -0.121 0.000 0.850 451 Q CB -0.338 28.360 28.738 -0.067 0.000 0.901 451 Q HN 0.728 nan 8.270 nan 0.000 0.422 452 M N -0.678 118.783 119.600 -0.233 0.000 2.175 452 M HA -0.131 4.510 4.480 0.268 0.000 0.264 452 M C 2.045 178.150 176.300 -0.324 0.000 1.063 452 M CA 0.996 56.139 55.300 -0.262 0.000 1.119 452 M CB -0.116 32.335 32.600 -0.249 0.000 1.377 452 M HN 0.271 nan 8.290 nan 0.000 0.415 453 M N -0.046 119.269 119.600 -0.475 0.000 2.132 453 M HA -0.156 4.485 4.480 0.268 0.000 0.263 453 M C 2.027 178.156 176.300 -0.285 0.000 1.065 453 M CA 1.773 56.804 55.300 -0.449 0.000 1.122 453 M CB -1.292 30.745 32.600 -0.938 0.000 1.365 453 M HN 0.315 nan 8.290 nan 0.000 0.411 454 Q N -0.522 119.106 119.800 -0.286 0.000 2.152 454 Q HA -0.195 4.306 4.340 0.268 0.000 0.206 454 Q C 2.252 178.190 176.000 -0.104 0.000 0.985 454 Q CA 1.572 57.293 55.803 -0.137 0.000 0.863 454 Q CB -0.148 28.530 28.738 -0.099 0.000 0.904 454 Q HN 0.420 nan 8.270 nan 0.000 0.422 455 R N 0.280 120.698 120.500 -0.137 0.000 2.062 455 R HA -0.014 4.487 4.340 0.268 0.000 0.226 455 R C 2.164 178.386 176.300 -0.131 0.000 1.125 455 R CA 0.689 56.715 56.100 -0.122 0.000 0.966 455 R CB -0.062 30.155 30.300 -0.139 0.000 0.861 455 R HN 0.230 nan 8.270 nan 0.000 0.433 456 I N 1.338 121.803 120.570 -0.174 0.000 2.248 456 I HA -0.354 3.977 4.170 0.268 0.000 0.248 456 I C 2.461 178.539 176.117 -0.065 0.000 1.107 456 I CA 1.459 62.650 61.300 -0.181 0.000 1.373 456 I CB -0.265 37.585 38.000 -0.249 0.000 1.055 456 I HN 0.242 nan 8.210 nan 0.000 0.418 457 K N 1.644 122.029 120.400 -0.025 0.000 2.152 457 K HA -0.256 4.225 4.320 0.268 0.000 0.206 457 K C 2.035 178.639 176.600 0.006 0.000 1.048 457 K CA 1.947 58.248 56.287 0.023 0.000 0.933 457 K CB 0.056 32.574 32.500 0.031 0.000 0.721 457 K HN 0.421 nan 8.250 nan 0.000 0.447 458 K N -0.639 119.748 120.400 -0.023 0.000 2.102 458 K HA -0.025 4.456 4.320 0.268 0.000 0.206 458 K C 2.099 178.681 176.600 -0.031 0.000 1.031 458 K CA 1.412 57.686 56.287 -0.022 0.000 0.962 458 K CB -0.852 31.632 32.500 -0.027 0.000 0.811 458 K HN 0.083 nan 8.250 nan 0.000 0.453 459 T N -0.702 113.817 114.554 -0.058 0.000 2.759 459 T HA -0.077 4.434 4.350 0.268 0.000 0.269 459 T C 0.705 175.369 174.700 -0.060 0.000 1.042 459 T CA 0.917 62.977 62.100 -0.068 0.000 1.140 459 T CB -0.324 68.483 68.868 -0.102 0.000 0.864 459 T HN 0.176 nan 8.240 nan 0.000 0.455 460 E N 1.909 122.071 120.200 -0.062 0.000 2.026 460 E HA 0.169 4.680 4.350 0.268 0.000 0.253 460 E C 1.102 177.719 176.600 0.029 0.000 1.056 460 E CA -0.040 56.344 56.400 -0.027 0.000 0.927 460 E CB 0.955 30.623 29.700 -0.053 0.000 1.172 460 E HN 0.524 nan 8.360 nan 0.000 0.445 461 T N 0.734 115.303 114.554 0.026 0.000 2.788 461 T HA -0.216 4.295 4.350 0.268 0.000 0.268 461 T C 1.705 176.445 174.700 0.066 0.000 1.044 461 T CA 2.204 64.327 62.100 0.039 0.000 1.139 461 T CB 0.297 69.180 68.868 0.024 0.000 0.867 461 T HN 0.450 nan 8.240 nan 0.000 0.454 462 E N 0.568 120.814 120.200 0.077 0.000 2.285 462 E HA 0.099 4.610 4.350 0.268 0.000 0.194 462 E C 1.476 178.171 176.600 0.159 0.000 0.997 462 E CA 1.083 57.542 56.400 0.099 0.000 0.845 462 E CB -0.873 28.877 29.700 0.084 0.000 0.782 462 E HN 0.815 nan 8.360 nan 0.000 0.491 463 T N 0.336 115.006 114.554 0.193 0.000 2.806 463 T HA 0.423 4.934 4.350 0.268 0.000 0.290 463 T C 0.435 175.355 174.700 0.367 0.000 0.966 463 T CA 0.039 62.335 62.100 0.326 0.000 1.060 463 T CB 1.182 70.238 68.868 0.313 0.000 0.927 463 T HN 0.372 nan 8.240 nan 0.000 0.485 464 S N 4.216 120.178 115.700 0.436 0.000 2.632 464 S HA 0.639 5.269 4.470 0.268 0.000 0.271 464 S C -0.378 174.395 174.600 0.287 0.000 1.260 464 S CA -0.940 57.396 58.200 0.227 0.000 1.010 464 S CB 0.317 63.525 63.200 0.013 0.000 0.965 464 S HN 0.725 nan 8.310 nan 0.000 0.534 465 L N 2.140 123.472 121.223 0.183 0.000 2.333 465 L HA 0.427 4.928 4.340 0.268 0.000 0.280 465 L C 0.214 177.153 176.870 0.114 0.000 1.004 465 L CA -0.870 54.085 54.840 0.191 0.000 0.820 465 L CB 1.376 43.568 42.059 0.222 0.000 1.247 465 L HN 0.878 nan 8.230 nan 0.000 0.416 466 H N 4.677 123.752 119.070 0.007 0.000 3.115 466 H HA -0.036 4.682 4.556 0.270 0.000 0.324 466 H C -1.662 173.669 175.328 0.005 0.000 1.007 466 H CA -0.468 55.567 56.048 -0.022 0.000 1.385 466 H CB 1.045 30.785 29.762 -0.037 0.000 1.351 466 H HN 0.356 nan 8.280 nan 0.000 0.592 467 P HA -0.161 nan 4.420 nan 0.000 0.220 467 P C 1.376 178.768 177.300 0.154 0.000 1.148 467 P CA 0.637 63.760 63.100 0.038 0.000 0.803 467 P CB 0.194 31.857 31.700 -0.062 0.000 0.782 468 L N -1.284 120.161 121.223 0.371 0.000 2.072 468 L HA -0.067 4.434 4.340 0.268 0.000 0.205 468 L C 1.973 178.868 176.870 0.042 0.000 1.079 468 L CA 1.684 56.616 54.840 0.153 0.000 0.752 468 L CB -1.328 40.779 42.059 0.080 0.000 0.906 468 L HN -0.168 nan 8.230 nan 0.000 0.436 469 L N -0.026 121.245 121.223 0.081 0.000 2.046 469 L HA -0.205 4.296 4.340 0.268 0.000 0.208 469 L C 3.069 179.984 176.870 0.074 0.000 1.077 469 L CA 2.270 57.129 54.840 0.031 0.000 0.747 469 L CB -1.967 40.204 42.059 0.186 0.000 0.896 469 L HN 0.512 nan 8.230 nan 0.000 0.432 470 Q N -0.602 119.285 119.800 0.146 0.000 2.112 470 Q HA -0.249 4.252 4.340 0.268 0.000 0.206 470 Q C 2.078 178.116 176.000 0.063 0.000 0.987 470 Q CA 1.913 57.798 55.803 0.135 0.000 0.858 470 Q CB -0.743 28.056 28.738 0.102 0.000 0.905 470 Q HN 0.502 nan 8.270 nan 0.000 0.420 471 E N 0.075 120.285 120.200 0.017 0.000 2.072 471 E HA -0.016 4.495 4.350 0.268 0.000 0.191 471 E C 2.053 178.600 176.600 -0.088 0.000 0.985 471 E CA 0.922 57.311 56.400 -0.019 0.000 0.801 471 E CB -0.234 29.459 29.700 -0.013 0.000 0.750 471 E HN 0.766 nan 8.360 nan 0.000 0.452 472 I N 0.152 120.613 120.570 -0.182 0.000 2.226 472 I HA -0.285 4.046 4.170 0.268 0.000 0.245 472 I C 1.870 177.752 176.117 -0.391 0.000 1.100 472 I CA 1.193 62.285 61.300 -0.348 0.000 1.374 472 I CB -0.218 37.502 38.000 -0.467 0.000 1.057 472 I HN 0.092 nan 8.210 nan 0.000 0.413 473 Y N 0.530 120.796 120.300 -0.057 0.000 2.519 473 Y HA 0.066 4.774 4.550 0.263 0.000 0.287 473 Y C 1.246 177.116 175.900 -0.049 0.000 1.128 473 Y CA -0.200 57.859 58.100 -0.068 0.000 1.282 473 Y CB -0.524 37.907 38.460 -0.048 0.000 1.027 473 Y HN 0.001 nan 8.280 nan 0.000 0.551 474 K N 2.141 122.583 120.400 0.070 0.000 2.405 474 K HA -0.120 4.361 4.320 0.268 0.000 0.276 474 K C -0.339 176.282 176.600 0.035 0.000 1.099 474 K CA 0.634 56.950 56.287 0.048 0.000 1.120 474 K CB -0.186 32.331 32.500 0.028 0.000 0.877 474 K HN 0.302 nan 8.250 nan 0.000 0.472 475 D N 2.265 122.698 120.400 0.054 0.000 2.870 475 D HA -0.252 4.549 4.640 0.268 0.000 0.228 475 D C -0.056 176.301 176.300 0.095 0.000 1.147 475 D CA 1.068 55.108 54.000 0.067 0.000 0.757 475 D CB -0.839 40.001 40.800 0.066 0.000 1.091 475 D HN 0.631 nan 8.370 nan 0.000 0.429 476 M N 0.000 119.649 119.600 0.082 0.000 2.572 476 M HA 0.000 4.641 4.480 0.268 0.000 0.227 476 M CA 0.000 55.361 55.300 0.102 0.000 0.988 476 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 476 M HN 0.000 nan 8.290 nan 0.000 0.411