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 2rje_1_B DATA FIRST_RESID 206 DATA SEQUENCE WSWESYLEEQ KAITAPVSLF QDSQAVTHNK NGFKLGMKLE GIDPQHPSMY DATA SEQUENCE FILTVAEVCG YRLRLHFDGY SECHDFWVNA NSPDIHPAGW FEKTGHKLQP DATA SEQUENCE PKGYKEEEFS WSQYLRSTRA QAAPKHLFVS QSHSPPPLGF QVGMKLEAVD DATA SEQUENCE RMNPSLVCVA SVTDVVDSRF LVHFDNWDDT YDYWCDPSSP YIHPVGWCQK DATA SEQUENCE QGKPLTPPQD YPDPDNFCWE KYLEETGASA VPTWAFKVRP PHSFLVNMKL DATA SEQUENCE EAVDRRNPAL IRVASVEDVE DHRIKIHFDG WSHGYDFWID ADHPDIHPAG DATA SEQUENCE WCSKTGHPLQ PPL 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 206 W HA 0.000 nan 4.660 nan 0.000 0.303 206 W C 0.000 176.478 176.519 -0.068 0.000 1.175 206 W CA 0.000 57.297 57.345 -0.080 0.000 1.226 206 W CB 0.000 29.373 29.460 -0.144 0.000 1.126 207 S N 2.332 117.516 115.700 -0.861 0.000 2.533 207 S HA 0.334 4.804 4.470 0.000 0.000 0.271 207 S C -0.117 173.762 174.600 -1.202 0.000 1.143 207 S CA -0.829 56.970 58.200 -0.668 0.000 0.891 207 S CB 0.978 64.031 63.200 -0.244 0.000 1.105 207 S HN 0.715 nan 8.310 nan 0.000 0.468 208 W N 1.860 122.794 121.300 -0.609 0.000 2.317 208 W HA -0.165 4.495 4.660 0.000 0.000 0.318 208 W C 2.526 178.935 176.519 -0.184 0.000 1.227 208 W CA 1.927 59.112 57.345 -0.267 0.000 1.269 208 W CB -0.143 29.364 29.460 0.078 0.000 1.155 208 W HN 0.871 nan 8.180 nan 0.000 0.484 209 E N -0.279 119.975 120.200 0.089 0.000 2.049 209 E HA -0.233 4.117 4.350 0.000 0.000 0.198 209 E C 1.924 178.505 176.600 -0.032 0.000 1.007 209 E CA 2.034 58.458 56.400 0.040 0.000 0.809 209 E CB -1.383 28.328 29.700 0.019 0.000 0.749 209 E HN 0.238 nan 8.360 nan 0.000 0.450 210 S N 0.725 116.346 115.700 -0.131 0.000 2.368 210 S HA -0.174 4.296 4.470 0.000 0.000 0.225 210 S C 1.841 176.375 174.600 -0.110 0.000 1.030 210 S CA 1.319 59.437 58.200 -0.137 0.000 0.999 210 S CB -0.553 62.532 63.200 -0.192 0.000 0.844 210 S HN 0.338 nan 8.310 nan 0.000 0.459 211 Y N 2.258 122.351 120.300 -0.344 0.000 2.200 211 Y HA -0.003 4.547 4.550 0.000 0.000 0.290 211 Y C 1.870 177.778 175.900 0.012 0.000 1.137 211 Y CA 0.958 58.940 58.100 -0.196 0.000 1.163 211 Y CB -0.473 37.819 38.460 -0.280 0.000 0.988 211 Y HN 0.134 nan 8.280 nan 0.000 0.518 212 L N -0.343 120.908 121.223 0.048 0.000 2.046 212 L HA -0.199 4.141 4.340 0.000 0.000 0.208 212 L C 2.371 179.210 176.870 -0.051 0.000 1.077 212 L CA 1.457 56.314 54.840 0.029 0.000 0.747 212 L CB -0.528 41.625 42.059 0.157 0.000 0.896 212 L HN 0.128 nan 8.230 nan 0.000 0.432 213 E N 0.157 120.335 120.200 -0.036 0.000 2.031 213 E HA -0.260 4.090 4.350 0.000 0.000 0.193 213 E C 1.902 178.463 176.600 -0.065 0.000 0.994 213 E CA 1.199 57.575 56.400 -0.040 0.000 0.800 213 E CB -0.338 29.345 29.700 -0.028 0.000 0.752 213 E HN 0.391 nan 8.360 nan 0.000 0.447 214 E N 0.187 120.335 120.200 -0.086 0.000 2.086 214 E HA -0.275 4.075 4.350 0.000 0.000 0.200 214 E C 1.635 178.160 176.600 -0.125 0.000 1.012 214 E CA 1.416 57.762 56.400 -0.090 0.000 0.812 214 E CB 0.126 29.782 29.700 -0.072 0.000 0.743 214 E HN 0.143 nan 8.360 nan 0.000 0.453 215 Q N -0.014 119.653 119.800 -0.222 0.000 2.398 215 Q HA 0.012 4.352 4.340 0.000 0.000 0.204 215 Q C 0.085 176.027 176.000 -0.096 0.000 0.932 215 Q CA 0.436 56.117 55.803 -0.204 0.000 0.916 215 Q CB 0.248 28.764 28.738 -0.370 0.000 1.024 215 Q HN 0.228 nan 8.270 nan 0.000 0.504 216 K N 0.040 120.397 120.400 -0.071 0.000 3.419 216 K HA -0.176 4.144 4.320 0.000 0.000 0.272 216 K C -0.493 176.099 176.600 -0.014 0.000 0.973 216 K CA 0.569 56.838 56.287 -0.030 0.000 0.749 216 K CB -1.623 30.865 32.500 -0.020 0.000 1.403 216 K HN 0.320 nan 8.250 nan 0.000 0.456 217 A N 0.593 123.409 122.820 -0.006 0.000 2.486 217 A HA 0.927 5.247 4.320 0.000 0.000 0.289 217 A C -0.430 177.191 177.584 0.062 0.000 1.176 217 A CA -0.809 51.248 52.037 0.032 0.000 0.757 217 A CB 1.085 20.109 19.000 0.040 0.000 1.337 217 A HN 0.506 nan 8.150 nan 0.000 0.423 218 I N -1.854 118.764 120.570 0.079 0.000 2.785 218 I HA 0.806 4.976 4.170 0.000 0.000 0.302 218 I C -0.078 176.090 176.117 0.085 0.000 1.069 218 I CA -0.527 60.815 61.300 0.071 0.000 1.045 218 I CB 2.483 40.509 38.000 0.045 0.000 1.236 218 I HN 0.665 nan 8.210 nan 0.000 0.429 219 T N 2.042 116.616 114.554 0.033 0.000 2.882 219 T HA 0.723 5.073 4.350 0.000 0.000 0.287 219 T C 0.383 175.107 174.700 0.040 0.000 0.992 219 T CA -0.479 61.610 62.100 -0.019 0.000 1.076 219 T CB 1.342 70.080 68.868 -0.217 0.000 0.961 219 T HN 1.029 nan 8.240 nan 0.000 0.490 220 A N 4.510 127.404 122.820 0.122 0.000 2.561 220 A HA 0.388 4.708 4.320 0.000 0.000 0.251 220 A C -2.059 175.622 177.584 0.161 0.000 1.062 220 A CA -0.878 51.258 52.037 0.164 0.000 0.761 220 A CB -1.061 18.174 19.000 0.393 0.000 0.986 220 A HN 0.716 nan 8.150 nan 0.000 0.510 221 P HA 0.071 nan 4.420 nan 0.000 0.267 221 P C 1.334 178.728 177.300 0.156 0.000 1.200 221 P CA 0.134 63.264 63.100 0.050 0.000 0.772 221 P CB 0.567 32.258 31.700 -0.016 0.000 0.855 222 V N 1.130 121.128 119.914 0.141 0.000 2.568 222 V HA -0.240 3.880 4.120 0.000 0.000 0.253 222 V C 1.922 178.147 176.094 0.218 0.000 1.072 222 V CA 2.249 64.666 62.300 0.196 0.000 1.084 222 V CB -1.802 30.055 31.823 0.056 0.000 0.676 222 V HN 0.624 nan 8.190 nan 0.000 0.469 223 S N 0.503 116.256 115.700 0.089 0.000 2.469 223 S HA -0.041 4.429 4.470 0.000 0.000 0.238 223 S C 1.815 176.398 174.600 -0.029 0.000 0.998 223 S CA 1.668 59.889 58.200 0.036 0.000 0.957 223 S CB -0.860 62.338 63.200 -0.003 0.000 0.764 223 S HN 0.668 nan 8.310 nan 0.000 0.514 224 L N -0.489 120.649 121.223 -0.141 0.000 2.478 224 L HA 0.282 4.622 4.340 0.000 0.000 0.223 224 L C 0.044 176.644 176.870 -0.450 0.000 1.140 224 L CA 0.242 54.768 54.840 -0.522 0.000 0.842 224 L CB -0.253 41.079 42.059 -1.212 0.000 0.953 224 L HN 0.283 nan 8.230 nan 0.000 0.452 225 F N -0.747 119.167 119.950 -0.061 0.000 2.470 225 F HA 0.316 4.843 4.527 0.000 0.000 0.329 225 F C 0.709 176.542 175.800 0.056 0.000 1.072 225 F CA -1.069 56.970 58.000 0.065 0.000 0.989 225 F CB 0.762 39.808 39.000 0.078 0.000 1.193 225 F HN -0.165 nan 8.300 nan 0.000 0.481 226 Q N 1.440 121.399 119.800 0.265 0.000 2.395 226 Q HA -0.024 4.316 4.340 0.000 0.000 0.271 226 Q C 0.630 176.738 176.000 0.180 0.000 1.026 226 Q CA 0.236 56.147 55.803 0.180 0.000 0.900 226 Q CB 0.488 29.314 28.738 0.147 0.000 1.266 226 Q HN 0.614 nan 8.270 nan 0.000 0.430 227 D N 0.760 121.240 120.400 0.134 0.000 2.133 227 D HA -0.173 4.467 4.640 0.000 0.000 0.195 227 D C 1.720 178.091 176.300 0.119 0.000 0.997 227 D CA 2.040 56.108 54.000 0.113 0.000 0.840 227 D CB -0.047 40.810 40.800 0.095 0.000 0.947 227 D HN 0.649 nan 8.370 nan 0.000 0.452 228 S N -0.045 115.733 115.700 0.131 0.000 2.399 228 S HA -0.187 4.283 4.470 0.000 0.000 0.231 228 S C 1.851 176.571 174.600 0.200 0.000 1.022 228 S CA 0.838 59.132 58.200 0.156 0.000 0.983 228 S CB -0.383 62.897 63.200 0.132 0.000 0.803 228 S HN 0.319 nan 8.310 nan 0.000 0.480 229 Q N 0.744 120.646 119.800 0.171 0.000 2.230 229 Q HA 0.230 4.570 4.340 0.000 0.000 0.202 229 Q C 2.342 178.423 176.000 0.135 0.000 0.963 229 Q CA 1.185 57.069 55.803 0.136 0.000 0.866 229 Q CB -0.283 28.550 28.738 0.159 0.000 0.931 229 Q HN 0.787 nan 8.270 nan 0.000 0.452 230 A N 0.250 123.144 122.820 0.124 0.000 2.063 230 A HA 0.091 4.411 4.320 0.000 0.000 0.211 230 A C 0.942 178.606 177.584 0.133 0.000 1.177 230 A CA -0.222 51.861 52.037 0.077 0.000 0.759 230 A CB 0.209 19.231 19.000 0.035 0.000 0.857 230 A HN 0.194 nan 8.150 nan 0.000 0.468 231 V N 2.513 122.475 119.914 0.080 0.000 2.493 231 V HA 0.194 4.314 4.120 0.000 0.000 0.292 231 V C 1.339 177.265 176.094 -0.280 0.000 1.016 231 V CA 1.547 63.757 62.300 -0.150 0.000 1.097 231 V CB 0.808 32.512 31.823 -0.197 0.000 0.947 231 V HN 0.638 nan 8.190 nan 0.000 0.479 232 T N 2.124 116.429 114.554 -0.415 0.000 2.975 232 T HA 0.115 4.465 4.350 0.000 0.000 0.257 232 T C 1.244 175.692 174.700 -0.421 0.000 1.003 232 T CA 0.660 62.462 62.100 -0.497 0.000 0.932 232 T CB -0.289 68.368 68.868 -0.353 0.000 1.087 232 T HN 0.896 nan 8.240 nan 0.000 0.512 233 H N 0.253 119.177 119.070 -0.242 0.000 2.548 233 H HA 0.285 4.841 4.556 0.000 0.000 0.265 233 H C -0.321 174.905 175.328 -0.169 0.000 0.969 233 H CA -0.547 55.397 56.048 -0.174 0.000 1.155 233 H CB -0.168 29.535 29.762 -0.098 0.000 1.394 233 H HN 0.156 nan 8.280 nan 0.000 0.570 234 N N 2.770 121.377 118.700 -0.156 0.000 2.497 234 N HA 0.053 4.793 4.740 0.000 0.000 0.271 234 N C 0.000 175.490 175.510 -0.034 0.000 1.142 234 N CA 0.008 53.038 53.050 -0.033 0.000 0.965 234 N CB 1.250 39.731 38.487 -0.010 0.000 1.077 234 N HN 0.230 nan 8.380 nan 0.000 0.462 235 K N 1.220 121.675 120.400 0.091 0.000 2.126 235 K HA 0.156 4.476 4.320 0.000 0.000 0.257 235 K C 0.163 176.908 176.600 0.241 0.000 1.007 235 K CA -0.506 55.848 56.287 0.113 0.000 0.928 235 K CB 0.686 33.222 32.500 0.059 0.000 1.013 235 K HN 0.403 nan 8.250 nan 0.000 0.473 236 N N 0.868 119.706 118.700 0.230 0.000 2.406 236 N HA 0.097 4.837 4.740 0.000 0.000 0.251 236 N C 0.558 176.104 175.510 0.059 0.000 1.069 236 N CA 0.054 53.210 53.050 0.176 0.000 0.947 236 N CB 0.781 39.365 38.487 0.162 0.000 1.111 236 N HN 0.677 nan 8.380 nan 0.000 0.497 237 G N 2.652 111.419 108.800 -0.056 0.000 2.939 237 G HA2 0.016 3.976 3.960 0.000 0.000 0.210 237 G HA3 0.016 3.976 3.960 0.000 0.000 0.210 237 G C 0.234 174.973 174.900 -0.268 0.000 1.160 237 G CA -0.204 44.798 45.100 -0.163 0.000 0.770 237 G HN 0.470 nan 8.290 nan 0.000 0.543 238 F N 1.690 121.556 119.950 -0.140 0.000 2.529 238 F HA 0.352 4.879 4.527 0.000 0.000 0.365 238 F C 0.737 176.479 175.800 -0.097 0.000 1.102 238 F CA 0.073 57.981 58.000 -0.154 0.000 1.271 238 F CB 0.984 39.862 39.000 -0.203 0.000 1.120 238 F HN -0.232 nan 8.300 nan 0.000 0.579 239 K N 4.057 124.513 120.400 0.093 0.000 2.318 239 K HA 0.464 4.784 4.320 0.000 0.000 0.249 239 K C -0.641 175.982 176.600 0.038 0.000 0.942 239 K CA -0.915 55.397 56.287 0.042 0.000 0.808 239 K CB 2.113 34.619 32.500 0.011 0.000 1.189 239 K HN 0.499 nan 8.250 nan 0.000 0.428 240 L N 0.955 122.184 121.223 0.011 0.000 2.559 240 L HA -0.015 4.325 4.340 0.000 0.000 0.282 240 L C 1.489 178.364 176.870 0.007 0.000 1.232 240 L CA 1.137 55.972 54.840 -0.007 0.000 0.885 240 L CB -0.343 41.704 42.059 -0.020 0.000 1.131 240 L HN 1.069 nan 8.230 nan 0.000 0.498 241 G N 2.400 111.204 108.800 0.007 0.000 2.234 241 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 241 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 241 G C 0.361 175.299 174.900 0.064 0.000 0.987 241 G CA -0.007 45.110 45.100 0.030 0.000 0.625 241 G HN 0.499 nan 8.290 nan 0.000 0.532 242 M N 0.757 120.401 119.600 0.074 0.000 2.249 242 M HA 0.308 4.788 4.480 0.000 0.000 0.340 242 M C 0.748 177.140 176.300 0.152 0.000 1.166 242 M CA 0.779 56.145 55.300 0.111 0.000 1.115 242 M CB 0.530 33.209 32.600 0.132 0.000 1.606 242 M HN 0.095 nan 8.290 nan 0.000 0.448 243 K N 3.354 123.868 120.400 0.190 0.000 2.156 243 K HA 0.863 5.183 4.320 0.000 0.000 0.250 243 K C -0.880 175.854 176.600 0.223 0.000 0.955 243 K CA -0.700 55.757 56.287 0.283 0.000 0.855 243 K CB 1.743 34.539 32.500 0.493 0.000 1.101 243 K HN 0.618 nan 8.250 nan 0.000 0.434 244 L N -2.325 119.072 121.223 0.289 0.000 3.042 244 L HA 0.526 4.866 4.340 0.000 0.000 0.282 244 L C -1.470 175.573 176.870 0.289 0.000 1.032 244 L CA -1.205 53.749 54.840 0.190 0.000 1.001 244 L CB 1.425 43.682 42.059 0.329 0.000 1.587 244 L HN 0.442 nan 8.230 nan 0.000 0.368 245 E N -0.823 119.485 120.200 0.179 0.000 2.256 245 E HA 0.790 5.140 4.350 0.000 0.000 0.267 245 E C -0.800 175.885 176.600 0.142 0.000 0.892 245 E CA -0.737 55.806 56.400 0.238 0.000 0.775 245 E CB 2.324 32.214 29.700 0.316 0.000 1.207 245 E HN 0.971 nan 8.360 nan 0.000 0.420 246 G N 1.097 110.033 108.800 0.226 0.000 2.601 246 G HA2 0.426 4.386 3.960 0.000 0.000 0.291 246 G HA3 0.426 4.386 3.960 0.000 0.000 0.291 246 G C -0.935 174.100 174.900 0.225 0.000 1.456 246 G CA -0.967 44.232 45.100 0.165 0.000 0.804 246 G HN 0.589 nan 8.290 nan 0.000 0.499 247 I N -1.164 119.439 120.570 0.055 0.000 2.638 247 I HA 0.497 4.667 4.170 0.000 0.000 0.286 247 I C -0.478 175.616 176.117 -0.038 0.000 1.088 247 I CA -0.549 60.709 61.300 -0.070 0.000 1.397 247 I CB 1.317 39.217 38.000 -0.167 0.000 1.414 247 I HN 0.266 nan 8.210 nan 0.000 0.566 248 D N 6.667 127.115 120.400 0.080 0.000 2.339 248 D HA 0.228 4.868 4.640 0.000 0.000 0.256 248 D C -1.752 174.447 176.300 -0.168 0.000 1.214 248 D CA -2.364 51.636 54.000 0.001 0.000 0.877 248 D CB 1.475 42.369 40.800 0.157 0.000 1.111 248 D HN 0.344 nan 8.370 nan 0.000 0.478 249 P HA -0.125 nan 4.420 nan 0.000 0.221 249 P C 1.015 178.194 177.300 -0.202 0.000 1.145 249 P CA 0.866 63.783 63.100 -0.305 0.000 0.795 249 P CB 0.316 31.759 31.700 -0.429 0.000 0.775 250 Q N -1.565 118.100 119.800 -0.224 0.000 2.311 250 Q HA -0.047 4.293 4.340 0.000 0.000 0.203 250 Q C 0.320 175.997 176.000 -0.538 0.000 0.954 250 Q CA 1.151 56.763 55.803 -0.318 0.000 0.885 250 Q CB -0.249 28.309 28.738 -0.300 0.000 0.963 250 Q HN 0.521 nan 8.270 nan 0.000 0.471 251 H N -0.871 118.156 119.070 -0.072 0.000 2.538 251 H HA 0.203 4.759 4.556 0.000 0.000 0.239 251 H C -1.963 173.380 175.328 0.024 0.000 1.401 251 H CA -1.552 54.489 56.048 -0.012 0.000 1.499 251 H CB 1.513 31.284 29.762 0.014 0.000 1.624 251 H HN -0.037 nan 8.280 nan 0.000 0.524 252 P HA -0.108 nan 4.420 nan 0.000 0.234 252 P C 1.560 178.974 177.300 0.189 0.000 1.167 252 P CA 0.874 64.076 63.100 0.170 0.000 0.763 252 P CB 0.335 32.160 31.700 0.209 0.000 0.835 253 S N -2.713 113.047 115.700 0.099 0.000 2.527 253 S HA 0.130 4.600 4.470 0.000 0.000 0.222 253 S C 0.830 175.435 174.600 0.008 0.000 0.985 253 S CA 0.154 58.394 58.200 0.067 0.000 0.921 253 S CB -0.627 62.607 63.200 0.057 0.000 0.772 253 S HN 0.016 nan 8.310 nan 0.000 0.529 254 M N 1.178 120.764 119.600 -0.024 0.000 2.472 254 M HA 0.504 4.984 4.480 0.000 0.000 0.331 254 M C -1.566 174.652 176.300 -0.136 0.000 1.170 254 M CA -0.650 54.645 55.300 -0.009 0.000 1.009 254 M CB 1.686 34.360 32.600 0.124 0.000 1.672 254 M HN 0.109 nan 8.290 nan 0.000 0.453 255 Y N 1.141 121.483 120.300 0.070 0.000 2.409 255 Y HA 0.639 5.189 4.550 0.000 0.000 0.343 255 Y C -0.906 174.889 175.900 -0.176 0.000 0.973 255 Y CA -0.468 57.700 58.100 0.113 0.000 1.064 255 Y CB 1.449 40.021 38.460 0.187 0.000 1.207 255 Y HN 0.474 nan 8.280 nan 0.000 0.452 256 F N 1.795 121.860 119.950 0.191 0.000 2.620 256 F HA 0.597 5.124 4.527 0.000 0.000 0.320 256 F C -0.484 175.334 175.800 0.030 0.000 1.069 256 F CA -1.131 56.920 58.000 0.087 0.000 0.953 256 F CB 1.363 40.498 39.000 0.225 0.000 1.322 256 F HN 0.186 nan 8.300 nan 0.000 0.479 257 I N 2.913 123.556 120.570 0.123 0.000 2.441 257 I HA 0.287 4.457 4.170 0.000 0.000 0.287 257 I C -0.783 175.417 176.117 0.138 0.000 1.049 257 I CA 0.134 61.477 61.300 0.072 0.000 1.381 257 I CB 0.469 38.307 38.000 -0.269 0.000 1.409 257 I HN 0.217 nan 8.210 nan 0.000 0.523 258 L N 5.527 126.838 121.223 0.145 0.000 2.388 258 L HA 0.631 4.971 4.340 0.000 0.000 0.264 258 L C -0.492 176.430 176.870 0.087 0.000 0.998 258 L CA -0.614 54.227 54.840 0.001 0.000 0.817 258 L CB 2.320 44.294 42.059 -0.141 0.000 1.338 258 L HN 0.430 nan 8.230 nan 0.000 0.414 259 T N 0.656 115.235 114.554 0.041 0.000 2.841 259 T HA 0.360 4.710 4.350 0.000 0.000 0.283 259 T C -0.314 174.357 174.700 -0.050 0.000 1.000 259 T CA -0.491 61.654 62.100 0.075 0.000 0.977 259 T CB 2.200 71.165 68.868 0.163 0.000 0.979 259 T HN 0.198 nan 8.240 nan 0.000 0.446 260 V N 3.303 123.182 119.914 -0.058 0.000 2.425 260 V HA 0.220 4.340 4.120 0.000 0.000 0.276 260 V C 1.242 177.259 176.094 -0.128 0.000 1.017 260 V CA 0.340 62.559 62.300 -0.136 0.000 1.062 260 V CB -0.012 31.775 31.823 -0.060 0.000 0.997 260 V HN 1.153 nan 8.190 nan 0.000 0.476 261 A N 4.437 127.131 122.820 -0.211 0.000 2.063 261 A HA 0.291 4.611 4.320 0.000 0.000 0.211 261 A C 0.810 178.270 177.584 -0.207 0.000 1.177 261 A CA 0.426 52.342 52.037 -0.201 0.000 0.759 261 A CB 0.269 19.125 19.000 -0.240 0.000 0.857 261 A HN 0.762 nan 8.150 nan 0.000 0.468 262 E N -1.498 118.541 120.200 -0.269 0.000 2.388 262 E HA 0.513 4.863 4.350 0.000 0.000 0.280 262 E C -2.206 174.291 176.600 -0.173 0.000 1.019 262 E CA -0.500 55.778 56.400 -0.203 0.000 0.806 262 E CB 2.091 31.654 29.700 -0.227 0.000 1.246 262 E HN -0.030 nan 8.360 nan 0.000 0.443 263 V N 2.055 121.955 119.914 -0.022 0.000 2.638 263 V HA 0.495 4.615 4.120 0.000 0.000 0.306 263 V C -1.017 175.153 176.094 0.127 0.000 1.052 263 V CA -0.756 61.575 62.300 0.051 0.000 0.885 263 V CB 1.598 33.439 31.823 0.029 0.000 0.999 263 V HN 0.799 nan 8.190 nan 0.000 0.424 264 C N 4.959 124.387 119.300 0.214 0.000 2.478 264 C HA 0.727 5.187 4.460 0.000 0.000 0.334 264 C C 1.149 176.191 174.990 0.087 0.000 1.106 264 C CA 0.543 59.602 59.018 0.069 0.000 1.363 264 C CB -0.323 27.374 27.740 -0.072 0.000 1.941 264 C HN 1.579 nan 8.230 nan 0.000 0.436 265 G N 4.657 113.476 108.800 0.032 0.000 2.629 265 G HA2 -0.367 3.593 3.960 0.000 0.000 0.313 265 G HA3 -0.367 3.593 3.960 0.000 0.000 0.313 265 G C 0.288 175.265 174.900 0.129 0.000 1.217 265 G CA 1.298 46.427 45.100 0.049 0.000 0.994 265 G HN 1.178 nan 8.290 nan 0.000 0.549 266 Y N 3.999 124.257 120.300 -0.070 0.000 2.532 266 Y HA 0.518 5.068 4.550 0.000 0.000 0.283 266 Y C 1.491 177.476 175.900 0.142 0.000 1.181 266 Y CA 0.064 58.147 58.100 -0.028 0.000 1.256 266 Y CB -0.024 38.318 38.460 -0.197 0.000 1.112 266 Y HN 0.384 nan 8.280 nan 0.000 0.521 267 R N 0.653 121.283 120.500 0.218 0.000 2.832 267 R HA 0.758 5.098 4.340 0.000 0.000 0.271 267 R C -1.429 175.014 176.300 0.239 0.000 0.996 267 R CA -1.082 55.182 56.100 0.274 0.000 0.977 267 R CB 2.061 32.639 30.300 0.463 0.000 1.168 267 R HN 0.177 nan 8.270 nan 0.000 0.482 268 L N -2.026 119.283 121.223 0.144 0.000 2.465 268 L HA 0.672 5.012 4.340 0.000 0.000 0.257 268 L C -0.839 175.746 176.870 -0.475 0.000 0.988 268 L CA -1.191 53.563 54.840 -0.142 0.000 0.827 268 L CB 2.157 44.022 42.059 -0.324 0.000 1.397 268 L HN 0.467 nan 8.230 nan 0.000 0.410 269 R N 1.905 121.837 120.500 -0.947 0.000 2.294 269 R HA 0.772 5.112 4.340 0.000 0.000 0.319 269 R C -1.587 174.229 176.300 -0.806 0.000 0.984 269 R CA -0.482 54.852 56.100 -1.277 0.000 0.861 269 R CB 1.146 30.448 30.300 -1.663 0.000 1.104 269 R HN 0.797 nan 8.270 nan 0.000 0.451 270 L N 3.939 124.613 121.223 -0.916 0.000 2.317 270 L HA 0.399 4.739 4.340 0.000 0.000 0.281 270 L C -0.147 176.346 176.870 -0.628 0.000 1.024 270 L CA -0.803 53.540 54.840 -0.828 0.000 0.810 270 L CB 1.677 43.013 42.059 -1.205 0.000 1.240 270 L HN 0.604 nan 8.230 nan 0.000 0.427 271 H N 3.283 122.104 119.070 -0.416 0.000 2.466 271 H HA 0.334 4.890 4.556 0.000 0.000 0.338 271 H C -1.240 174.045 175.328 -0.073 0.000 1.091 271 H CA -0.762 55.183 56.048 -0.171 0.000 1.207 271 H CB 1.287 31.005 29.762 -0.074 0.000 1.466 271 H HN 0.362 nan 8.280 nan 0.000 0.493 272 F N 3.610 123.258 119.950 -0.503 0.000 2.466 272 F HA 0.006 4.533 4.527 0.000 0.000 0.363 272 F C 0.667 176.271 175.800 -0.328 0.000 1.109 272 F CA -0.272 57.548 58.000 -0.300 0.000 1.161 272 F CB 0.194 38.990 39.000 -0.341 0.000 1.117 272 F HN 0.511 nan 8.300 nan 0.000 0.539 273 D N 2.455 122.923 120.400 0.114 0.000 2.487 273 D HA 0.295 4.935 4.640 0.000 0.000 0.243 273 D C 1.149 177.582 176.300 0.222 0.000 1.154 273 D CA 1.520 55.644 54.000 0.206 0.000 0.876 273 D CB 0.860 41.814 40.800 0.256 0.000 1.161 273 D HN 0.800 nan 8.370 nan 0.000 0.478 274 G N 1.277 110.191 108.800 0.191 0.000 2.258 274 G HA2 -0.277 3.683 3.960 0.000 0.000 0.233 274 G HA3 -0.277 3.683 3.960 0.000 0.000 0.233 274 G C 0.077 174.916 174.900 -0.102 0.000 1.006 274 G CA -0.128 44.979 45.100 0.012 0.000 0.620 274 G HN 0.465 nan 8.290 nan 0.000 0.511 275 Y N 1.022 121.376 120.300 0.090 0.000 2.458 275 Y HA 0.709 5.259 4.550 0.000 0.000 0.322 275 Y C 1.202 177.238 175.900 0.226 0.000 1.259 275 Y CA -0.004 58.163 58.100 0.111 0.000 1.302 275 Y CB 1.190 39.668 38.460 0.029 0.000 1.314 275 Y HN 0.168 nan 8.280 nan 0.000 0.509 276 S N 0.734 116.667 115.700 0.389 0.000 2.563 276 S HA -0.086 4.384 4.470 0.000 0.000 0.284 276 S C 1.372 176.130 174.600 0.263 0.000 1.331 276 S CA -0.388 57.941 58.200 0.216 0.000 1.047 276 S CB 0.513 63.701 63.200 -0.020 0.000 0.859 276 S HN 0.834 nan 8.310 nan 0.000 0.514 277 E N 1.975 122.293 120.200 0.197 0.000 2.209 277 E HA -0.174 4.176 4.350 0.000 0.000 0.196 277 E C 2.096 178.727 176.600 0.051 0.000 0.993 277 E CA 1.734 58.222 56.400 0.147 0.000 0.819 277 E CB -0.608 29.100 29.700 0.013 0.000 0.745 277 E HN 0.858 nan 8.360 nan 0.000 0.477 278 C N 0.375 119.615 119.300 -0.101 0.000 2.419 278 C HA -0.014 4.446 4.460 0.000 0.000 0.283 278 C C 2.062 176.944 174.990 -0.179 0.000 1.373 278 C CA 0.499 59.406 59.018 -0.185 0.000 1.781 278 C CB -1.450 26.122 27.740 -0.279 0.000 1.886 278 C HN 0.308 nan 8.230 nan 0.000 0.520 279 H N 0.256 119.402 119.070 0.127 0.000 2.526 279 H HA 0.245 4.801 4.556 0.000 0.000 0.274 279 H C -0.304 175.226 175.328 0.337 0.000 0.999 279 H CA 0.072 56.205 56.048 0.143 0.000 1.157 279 H CB -0.482 29.247 29.762 -0.055 0.000 1.407 279 H HN 0.518 nan 8.280 nan 0.000 0.568 280 D N 1.691 122.276 120.400 0.308 0.000 2.449 280 D HA 0.113 4.753 4.640 0.000 0.000 0.236 280 D C 0.398 176.808 176.300 0.184 0.000 1.149 280 D CA 0.509 54.608 54.000 0.167 0.000 0.878 280 D CB 0.431 41.224 40.800 -0.011 0.000 1.198 280 D HN 0.234 nan 8.370 nan 0.000 0.446 281 F N -1.334 118.547 119.950 -0.115 0.000 2.626 281 F HA 0.700 5.227 4.527 0.000 0.000 0.311 281 F C -1.468 174.224 175.800 -0.180 0.000 1.088 281 F CA -1.485 56.480 58.000 -0.058 0.000 0.949 281 F CB 0.908 39.911 39.000 0.006 0.000 1.322 281 F HN 0.155 nan 8.300 nan 0.000 0.461 282 W N 2.588 123.923 121.300 0.057 0.000 2.469 282 W HA 0.698 5.358 4.660 0.000 0.000 0.320 282 W C -0.638 175.891 176.519 0.017 0.000 1.086 282 W CA -0.731 56.587 57.345 -0.045 0.000 1.211 282 W CB 1.911 31.381 29.460 0.016 0.000 1.298 282 W HN 0.587 nan 8.180 nan 0.000 0.525 283 V N 0.044 120.039 119.914 0.134 0.000 3.141 283 V HA 0.592 4.712 4.120 0.000 0.000 0.312 283 V C -0.486 175.637 176.094 0.049 0.000 1.157 283 V CA -1.583 60.765 62.300 0.080 0.000 1.041 283 V CB 1.570 33.367 31.823 -0.044 0.000 1.071 283 V HN 0.611 nan 8.190 nan 0.000 0.441 284 N N 0.609 119.327 118.700 0.029 0.000 2.493 284 N HA 0.611 5.351 4.740 0.000 0.000 0.275 284 N C 1.102 176.453 175.510 -0.264 0.000 1.186 284 N CA -0.089 52.949 53.050 -0.020 0.000 0.978 284 N CB 1.492 40.069 38.487 0.150 0.000 1.184 284 N HN 0.993 nan 8.380 nan 0.000 0.487 285 A N 1.082 123.556 122.820 -0.577 0.000 2.121 285 A HA -0.158 4.162 4.320 0.000 0.000 0.218 285 A C 1.243 178.658 177.584 -0.282 0.000 1.154 285 A CA 1.109 52.834 52.037 -0.520 0.000 0.679 285 A CB -0.583 18.026 19.000 -0.652 0.000 0.795 285 A HN 0.815 nan 8.150 nan 0.000 0.458 286 N N -0.137 118.434 118.700 -0.215 0.000 2.322 286 N HA 0.040 4.780 4.740 0.000 0.000 0.216 286 N C 0.142 175.654 175.510 0.003 0.000 1.144 286 N CA 0.538 53.609 53.050 0.036 0.000 0.830 286 N CB -0.573 38.064 38.487 0.250 0.000 1.034 286 N HN 0.133 nan 8.380 nan 0.000 0.484 287 S N 1.807 117.460 115.700 -0.078 0.000 2.537 287 S HA 0.138 4.608 4.470 0.000 0.000 0.286 287 S C -1.491 173.033 174.600 -0.126 0.000 1.299 287 S CA -0.922 57.217 58.200 -0.101 0.000 1.067 287 S CB 0.705 63.817 63.200 -0.146 0.000 0.864 287 S HN 0.228 nan 8.310 nan 0.000 0.494 288 P HA 0.222 nan 4.420 nan 0.000 0.257 288 P C -0.253 176.813 177.300 -0.390 0.000 1.281 288 P CA 0.162 63.144 63.100 -0.198 0.000 0.826 288 P CB 0.144 31.758 31.700 -0.142 0.000 1.237 289 D N 0.419 120.584 120.400 -0.391 0.000 2.402 289 D HA 0.181 4.821 4.640 0.000 0.000 0.216 289 D C 0.919 176.948 176.300 -0.451 0.000 1.128 289 D CA 0.152 53.892 54.000 -0.433 0.000 0.833 289 D CB 0.897 41.522 40.800 -0.291 0.000 0.971 289 D HN 0.377 nan 8.370 nan 0.000 0.503 290 I N -2.513 117.692 120.570 -0.609 0.000 2.828 290 I HA 0.519 4.689 4.170 0.000 0.000 0.302 290 I C -0.858 174.755 176.117 -0.840 0.000 1.101 290 I CA -0.754 60.268 61.300 -0.464 0.000 1.031 290 I CB 2.684 40.627 38.000 -0.093 0.000 1.231 290 I HN -0.258 nan 8.210 nan 0.000 0.427 291 H N 1.731 120.534 119.070 -0.446 0.000 3.012 291 H HA 0.483 5.039 4.556 0.000 0.000 0.367 291 H C -2.818 171.711 175.328 -1.331 0.000 1.211 291 H CA -1.605 53.790 56.048 -1.089 0.000 1.139 291 H CB 2.383 31.200 29.762 -1.575 0.000 1.838 291 H HN 0.407 nan 8.280 nan 0.000 0.550 292 P HA 0.115 nan 4.420 nan 0.000 0.272 292 P C -0.312 176.749 177.300 -0.398 0.000 1.230 292 P CA -0.422 62.104 63.100 -0.956 0.000 0.788 292 P CB 0.385 31.734 31.700 -0.585 0.000 0.949 293 A N 1.381 123.906 122.820 -0.491 0.000 2.566 293 A HA 0.384 4.704 4.320 0.000 0.000 0.245 293 A C 1.483 178.784 177.584 -0.471 0.000 1.056 293 A CA 1.032 52.523 52.037 -0.908 0.000 0.757 293 A CB -1.650 16.266 19.000 -1.807 0.000 0.979 293 A HN 0.880 nan 8.150 nan 0.000 0.508 294 G N 1.431 110.210 108.800 -0.034 0.000 2.238 294 G HA2 -0.320 3.640 3.960 0.000 0.000 0.217 294 G HA3 -0.320 3.640 3.960 0.000 0.000 0.217 294 G C 0.911 175.901 174.900 0.149 0.000 0.996 294 G CA 0.843 46.040 45.100 0.161 0.000 0.632 294 G HN 1.339 nan 8.290 nan 0.000 0.503 295 W N 2.097 123.394 121.300 -0.006 0.000 2.318 295 W HA -0.069 4.591 4.660 0.000 0.000 0.313 295 W C 2.401 178.890 176.519 -0.050 0.000 1.221 295 W CA 3.307 60.600 57.345 -0.086 0.000 1.266 295 W CB -0.633 28.729 29.460 -0.163 0.000 1.150 295 W HN 0.589 nan 8.180 nan 0.000 0.496 296 F N 1.997 122.010 119.950 0.106 0.000 2.087 296 F HA -0.300 4.227 4.527 0.000 0.000 0.299 296 F C 2.125 177.802 175.800 -0.205 0.000 1.100 296 F CA 2.262 60.177 58.000 -0.141 0.000 1.226 296 F CB -1.382 37.676 39.000 0.097 0.000 0.983 296 F HN 0.216 nan 8.300 nan 0.000 0.479 297 E N 0.873 120.338 120.200 -1.226 0.000 2.385 297 E HA -0.057 4.293 4.350 0.000 0.000 0.194 297 E C 1.618 177.919 176.600 -0.499 0.000 1.013 297 E CA 0.533 56.359 56.400 -0.957 0.000 0.866 297 E CB -0.416 28.624 29.700 -1.101 0.000 0.832 297 E HN 0.543 nan 8.360 nan 0.000 0.500 298 K N 0.839 120.982 120.400 -0.429 0.000 2.418 298 K HA 0.011 4.331 4.320 0.000 0.000 0.195 298 K C 1.337 177.731 176.600 -0.343 0.000 1.035 298 K CA 1.402 57.510 56.287 -0.298 0.000 1.003 298 K CB 0.386 32.764 32.500 -0.204 0.000 0.793 298 K HN 0.247 nan 8.250 nan 0.000 0.494 299 T N -4.304 109.949 114.554 -0.501 0.000 3.111 299 T HA 0.239 4.589 4.350 0.000 0.000 0.284 299 T C 0.966 175.342 174.700 -0.541 0.000 0.983 299 T CA 0.100 61.884 62.100 -0.527 0.000 0.900 299 T CB 0.976 69.312 68.868 -0.886 0.000 1.132 299 T HN 0.174 nan 8.240 nan 0.000 0.531 300 G N 1.366 109.885 108.800 -0.469 0.000 2.182 300 G HA2 -0.185 3.775 3.960 0.000 0.000 0.248 300 G HA3 -0.185 3.775 3.960 0.000 0.000 0.248 300 G C -0.376 174.192 174.900 -0.553 0.000 1.042 300 G CA -0.045 44.793 45.100 -0.437 0.000 0.775 300 G HN 0.806 nan 8.290 nan 0.000 0.501 301 H N -0.314 118.598 119.070 -0.263 0.000 2.529 301 H HA 0.599 5.155 4.556 0.000 0.000 0.348 301 H C 0.317 175.697 175.328 0.087 0.000 1.152 301 H CA -0.649 55.312 56.048 -0.145 0.000 1.202 301 H CB 1.182 30.644 29.762 -0.501 0.000 1.562 301 H HN 0.158 nan 8.280 nan 0.000 0.515 302 K N 1.902 122.455 120.400 0.255 0.000 2.276 302 K HA 0.255 4.575 4.320 0.000 0.000 0.283 302 K C -0.959 175.719 176.600 0.131 0.000 1.044 302 K CA -0.694 55.712 56.287 0.199 0.000 0.944 302 K CB 1.238 33.812 32.500 0.122 0.000 1.012 302 K HN 0.182 nan 8.250 nan 0.000 0.472 303 L N 3.631 124.785 121.223 -0.114 0.000 2.305 303 L HA 0.160 4.500 4.340 0.000 0.000 0.284 303 L C -0.614 175.964 176.870 -0.486 0.000 1.013 303 L CA -0.373 54.210 54.840 -0.429 0.000 0.819 303 L CB 1.436 42.820 42.059 -1.124 0.000 1.227 303 L HN 0.444 nan 8.230 nan 0.000 0.417 304 Q N 6.358 125.830 119.800 -0.548 0.000 2.337 304 Q HA 0.283 4.623 4.340 0.000 0.000 0.270 304 Q C -2.196 173.477 176.000 -0.546 0.000 1.002 304 Q CA -1.532 53.918 55.803 -0.589 0.000 0.888 304 Q CB 0.312 28.382 28.738 -1.114 0.000 1.222 304 Q HN 0.465 nan 8.270 nan 0.000 0.400 305 P HA 0.264 nan 4.420 nan 0.000 0.274 305 P C -2.503 174.609 177.300 -0.313 0.000 1.256 305 P CA -1.585 61.200 63.100 -0.525 0.000 0.795 305 P CB -0.373 31.199 31.700 -0.213 0.000 1.038 306 P HA 0.059 nan 4.420 nan 0.000 0.268 306 P C 0.047 177.320 177.300 -0.046 0.000 1.208 306 P CA 0.056 63.071 63.100 -0.142 0.000 0.777 306 P CB 0.194 31.781 31.700 -0.189 0.000 0.875 307 K N 1.821 122.095 120.400 -0.209 0.000 2.504 307 K HA 0.064 4.384 4.320 0.000 0.000 0.278 307 K C 1.163 177.677 176.600 -0.142 0.000 1.025 307 K CA 1.190 57.215 56.287 -0.436 0.000 1.093 307 K CB -0.906 30.973 32.500 -1.036 0.000 0.873 307 K HN 0.796 nan 8.250 nan 0.000 0.483 308 G N 3.286 112.044 108.800 -0.069 0.000 2.168 308 G HA2 -0.336 3.624 3.960 0.000 0.000 0.263 308 G HA3 -0.336 3.624 3.960 0.000 0.000 0.263 308 G C -0.212 174.724 174.900 0.060 0.000 0.977 308 G CA 0.449 45.545 45.100 -0.008 0.000 0.659 308 G HN 0.731 nan 8.290 nan 0.000 0.533 309 Y N 1.516 121.790 120.300 -0.043 0.000 2.465 309 Y HA 0.368 4.918 4.550 0.000 0.000 0.331 309 Y C 1.711 177.608 175.900 -0.005 0.000 1.102 309 Y CA 0.761 58.855 58.100 -0.011 0.000 1.358 309 Y CB 0.708 39.150 38.460 -0.030 0.000 1.213 309 Y HN 0.267 nan 8.280 nan 0.000 0.525 310 K N 2.646 122.897 120.400 -0.248 0.000 2.358 310 K HA 0.184 4.504 4.320 0.000 0.000 0.200 310 K C -0.446 176.081 176.600 -0.120 0.000 1.030 310 K CA -0.119 56.089 56.287 -0.132 0.000 1.097 310 K CB 0.353 32.782 32.500 -0.117 0.000 0.862 310 K HN 0.419 nan 8.250 nan 0.000 0.534 311 E N 2.241 122.335 120.200 -0.176 0.000 2.376 311 E HA -0.039 4.311 4.350 0.000 0.000 0.266 311 E C 0.125 176.767 176.600 0.070 0.000 1.009 311 E CA 0.327 56.708 56.400 -0.032 0.000 0.902 311 E CB 1.269 31.015 29.700 0.076 0.000 0.972 311 E HN 0.264 nan 8.360 nan 0.000 0.439 312 E N 1.696 121.921 120.200 0.041 0.000 2.085 312 E HA -0.190 4.160 4.350 0.000 0.000 0.194 312 E C 0.210 176.860 176.600 0.084 0.000 0.994 312 E CA 1.236 57.666 56.400 0.050 0.000 0.801 312 E CB 0.174 29.892 29.700 0.030 0.000 0.743 312 E HN 0.208 nan 8.360 nan 0.000 0.453 313 E N -0.303 119.957 120.200 0.099 0.000 2.267 313 E HA 0.182 4.532 4.350 0.000 0.000 0.248 313 E C -1.481 175.215 176.600 0.160 0.000 0.899 313 E CA -0.651 55.826 56.400 0.128 0.000 0.764 313 E CB 0.166 29.921 29.700 0.091 0.000 1.227 313 E HN -0.016 nan 8.360 nan 0.000 0.421 314 F N 3.378 123.366 119.950 0.064 0.000 2.623 314 F HA 0.205 4.732 4.527 0.000 0.000 0.383 314 F C 0.060 175.888 175.800 0.045 0.000 1.077 314 F CA 0.608 58.606 58.000 -0.004 0.000 1.268 314 F CB 0.634 39.478 39.000 -0.260 0.000 1.053 314 F HN 0.272 nan 8.300 nan 0.000 0.571 315 S N 6.118 121.300 115.700 -0.863 0.000 2.561 315 S HA 0.232 4.702 4.470 0.000 0.000 0.303 315 S C 0.243 174.357 174.600 -0.811 0.000 1.110 315 S CA -0.810 57.078 58.200 -0.520 0.000 1.034 315 S CB 0.373 63.471 63.200 -0.170 0.000 1.010 315 S HN 0.860 nan 8.310 nan 0.000 0.482 316 W N 2.999 124.087 121.300 -0.353 0.000 2.363 316 W HA -0.125 4.535 4.660 0.000 0.000 0.296 316 W C 2.781 179.304 176.519 0.007 0.000 1.212 316 W CA 1.484 58.796 57.345 -0.056 0.000 1.260 316 W CB -0.187 29.398 29.460 0.210 0.000 1.131 316 W HN 0.910 nan 8.180 nan 0.000 0.530 317 S N -0.335 115.501 115.700 0.226 0.000 2.368 317 S HA -0.332 4.138 4.470 0.000 0.000 0.225 317 S C 1.791 176.458 174.600 0.111 0.000 1.030 317 S CA 1.495 59.790 58.200 0.158 0.000 0.999 317 S CB -0.960 62.304 63.200 0.106 0.000 0.844 317 S HN 0.509 nan 8.310 nan 0.000 0.459 318 Q N -0.434 119.396 119.800 0.050 0.000 2.084 318 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 318 Q C 2.092 178.168 176.000 0.126 0.000 0.978 318 Q CA 1.506 57.343 55.803 0.056 0.000 0.844 318 Q CB -0.366 28.384 28.738 0.019 0.000 0.898 318 Q HN 0.684 nan 8.270 nan 0.000 0.426 319 Y N 0.827 121.080 120.300 -0.079 0.000 2.200 319 Y HA -0.135 4.415 4.550 0.000 0.000 0.290 319 Y C 1.790 177.762 175.900 0.119 0.000 1.137 319 Y CA 1.302 59.403 58.100 0.001 0.000 1.163 319 Y CB -0.177 38.185 38.460 -0.162 0.000 0.988 319 Y HN 0.113 nan 8.280 nan 0.000 0.518 320 L N -0.616 120.732 121.223 0.209 0.000 2.093 320 L HA -0.204 4.136 4.340 0.000 0.000 0.208 320 L C 2.584 179.489 176.870 0.057 0.000 1.085 320 L CA 1.263 56.186 54.840 0.138 0.000 0.755 320 L CB -0.463 41.740 42.059 0.241 0.000 0.904 320 L HN 0.109 nan 8.230 nan 0.000 0.435 321 R N -0.622 119.920 120.500 0.070 0.000 2.066 321 R HA -0.104 4.236 4.340 0.000 0.000 0.232 321 R C 2.559 178.874 176.300 0.025 0.000 1.131 321 R CA 1.525 57.653 56.100 0.047 0.000 0.955 321 R CB -0.294 30.037 30.300 0.052 0.000 0.851 321 R HN 0.233 nan 8.270 nan 0.000 0.432 322 S N -0.036 115.681 115.700 0.028 0.000 2.356 322 S HA -0.141 4.329 4.470 0.000 0.000 0.223 322 S C 2.062 176.644 174.600 -0.031 0.000 1.032 322 S CA 2.040 60.252 58.200 0.021 0.000 1.005 322 S CB -0.258 62.990 63.200 0.080 0.000 0.867 322 S HN 0.593 nan 8.310 nan 0.000 0.449 323 T N -0.899 113.584 114.554 -0.118 0.000 3.043 323 T HA 0.129 4.479 4.350 0.000 0.000 0.263 323 T C 0.699 175.361 174.700 -0.064 0.000 1.094 323 T CA 0.180 62.194 62.100 -0.144 0.000 1.127 323 T CB -0.309 68.360 68.868 -0.331 0.000 0.905 323 T HN 0.365 nan 8.240 nan 0.000 0.490 324 R N 0.624 121.105 120.500 -0.032 0.000 3.758 324 R HA -0.132 4.208 4.340 0.000 0.000 0.299 324 R C 0.333 176.636 176.300 0.006 0.000 1.182 324 R CA 0.361 56.459 56.100 -0.002 0.000 0.809 324 R CB -2.618 27.683 30.300 0.002 0.000 1.249 324 R HN 0.708 nan 8.270 nan 0.000 0.497 325 A N 1.025 123.847 122.820 0.003 0.000 2.271 325 A HA 0.410 4.730 4.320 0.000 0.000 0.288 325 A C 0.251 177.874 177.584 0.066 0.000 1.094 325 A CA -0.362 51.695 52.037 0.034 0.000 0.828 325 A CB 0.884 19.907 19.000 0.038 0.000 1.091 325 A HN 0.279 nan 8.150 nan 0.000 0.493 326 Q N 0.659 120.501 119.800 0.070 0.000 2.293 326 Q HA 0.571 4.911 4.340 0.000 0.000 0.261 326 Q C -0.356 175.692 176.000 0.079 0.000 0.960 326 Q CA -0.731 55.111 55.803 0.064 0.000 0.882 326 Q CB 1.474 30.237 28.738 0.042 0.000 1.275 326 Q HN 0.939 nan 8.270 nan 0.000 0.445 327 A N 2.838 125.688 122.820 0.050 0.000 2.477 327 A HA 0.506 4.826 4.320 0.000 0.000 0.246 327 A C 0.067 177.665 177.584 0.023 0.000 1.078 327 A CA 0.248 52.280 52.037 -0.008 0.000 0.770 327 A CB 0.239 19.142 19.000 -0.162 0.000 1.011 327 A HN 0.880 nan 8.150 nan 0.000 0.494 328 A N 4.572 127.445 122.820 0.089 0.000 2.548 328 A HA 0.460 4.780 4.320 0.000 0.000 0.247 328 A C -2.132 175.498 177.584 0.077 0.000 1.067 328 A CA -0.776 51.323 52.037 0.103 0.000 0.757 328 A CB -0.756 18.448 19.000 0.340 0.000 0.996 328 A HN 0.644 nan 8.150 nan 0.000 0.504 329 P HA 0.013 nan 4.420 nan 0.000 0.264 329 P C 0.448 177.714 177.300 -0.057 0.000 1.183 329 P CA 0.169 63.193 63.100 -0.127 0.000 0.763 329 P CB 0.448 31.947 31.700 -0.336 0.000 0.807 330 K N 2.177 122.613 120.400 0.060 0.000 2.152 330 K HA -0.219 4.101 4.320 0.000 0.000 0.206 330 K C 1.868 178.585 176.600 0.194 0.000 1.048 330 K CA 1.404 57.799 56.287 0.180 0.000 0.933 330 K CB -0.437 32.140 32.500 0.128 0.000 0.721 330 K HN 0.710 nan 8.250 nan 0.000 0.447 331 H N 0.647 119.783 119.070 0.111 0.000 2.521 331 H HA -0.030 4.526 4.556 0.000 0.000 0.286 331 H C 1.671 176.992 175.328 -0.011 0.000 1.034 331 H CA 0.708 56.792 56.048 0.060 0.000 1.278 331 H CB -0.334 29.438 29.762 0.015 0.000 1.386 331 H HN 0.179 nan 8.280 nan 0.000 0.567 332 L N -0.078 120.847 121.223 -0.497 0.000 2.376 332 L HA 0.026 4.366 4.340 0.000 0.000 0.219 332 L C 0.218 176.826 176.870 -0.436 0.000 1.133 332 L CA 0.351 54.808 54.840 -0.639 0.000 0.816 332 L CB -0.277 40.938 42.059 -1.405 0.000 0.933 332 L HN 0.022 nan 8.230 nan 0.000 0.449 333 F N -0.622 119.292 119.950 -0.060 0.000 2.405 333 F HA 0.129 4.656 4.527 0.000 0.000 0.355 333 F C 1.256 177.073 175.800 0.028 0.000 1.121 333 F CA -0.607 57.399 58.000 0.011 0.000 1.112 333 F CB 1.148 40.135 39.000 -0.021 0.000 1.126 333 F HN -0.282 nan 8.300 nan 0.000 0.481 334 V N -0.223 119.789 119.914 0.163 0.000 2.515 334 V HA -0.083 4.037 4.120 0.000 0.000 0.250 334 V C 0.767 176.943 176.094 0.137 0.000 1.058 334 V CA 1.317 63.698 62.300 0.134 0.000 1.064 334 V CB -0.385 31.496 31.823 0.097 0.000 0.675 334 V HN 0.591 nan 8.190 nan 0.000 0.461 335 S N 0.068 115.844 115.700 0.127 0.000 2.530 335 S HA 0.555 5.025 4.470 0.000 0.000 0.322 335 S C -0.058 174.624 174.600 0.137 0.000 1.085 335 S CA -0.557 57.714 58.200 0.118 0.000 1.096 335 S CB 1.339 64.586 63.200 0.078 0.000 0.988 335 S HN 0.618 nan 8.310 nan 0.000 0.466 336 Q N 2.502 122.354 119.800 0.088 0.000 2.057 336 Q HA 0.272 4.612 4.340 0.000 0.000 0.216 336 Q C -0.089 175.860 176.000 -0.084 0.000 0.788 336 Q CA -0.249 55.548 55.803 -0.009 0.000 1.053 336 Q CB 0.857 29.544 28.738 -0.085 0.000 1.210 336 Q HN 0.792 nan 8.270 nan 0.000 0.455 337 S N 0.083 115.851 115.700 0.115 0.000 3.587 337 S HA -0.221 4.249 4.470 0.000 0.000 0.337 337 S C 0.213 174.831 174.600 0.030 0.000 1.119 337 S CA 1.222 59.486 58.200 0.107 0.000 0.976 337 S CB -1.556 61.730 63.200 0.142 0.000 0.922 337 S HN 0.657 nan 8.310 nan 0.000 0.503 338 H N -0.889 118.278 119.070 0.162 0.000 2.827 338 H HA 0.271 4.827 4.556 0.000 0.000 0.269 338 H C 0.810 176.203 175.328 0.109 0.000 1.031 338 H CA 0.170 56.289 56.048 0.119 0.000 1.202 338 H CB 0.673 30.502 29.762 0.112 0.000 1.511 338 H HN 0.302 nan 8.280 nan 0.000 0.517 339 S N 1.541 117.373 115.700 0.220 0.000 2.652 339 S HA 0.202 4.672 4.470 0.000 0.000 0.270 339 S C -2.239 172.452 174.600 0.152 0.000 1.243 339 S CA -1.264 57.038 58.200 0.170 0.000 0.999 339 S CB 1.077 64.369 63.200 0.154 0.000 0.973 339 S HN 0.067 nan 8.310 nan 0.000 0.544 340 P HA 0.158 nan 4.420 nan 0.000 0.264 340 P C -2.289 175.099 177.300 0.146 0.000 1.183 340 P CA -0.717 62.460 63.100 0.128 0.000 0.763 340 P CB -0.232 31.538 31.700 0.115 0.000 0.807 341 P HA 0.228 nan 4.420 nan 0.000 0.277 341 P C -2.560 174.856 177.300 0.193 0.000 1.271 341 P CA -2.020 61.184 63.100 0.175 0.000 0.795 341 P CB -0.518 31.279 31.700 0.161 0.000 1.101 342 P HA 0.157 nan 4.420 nan 0.000 0.269 342 P C 0.051 177.518 177.300 0.277 0.000 1.252 342 P CA 0.129 63.386 63.100 0.260 0.000 0.780 342 P CB 0.103 32.003 31.700 0.333 0.000 0.829 343 L N 3.387 124.773 121.223 0.272 0.000 2.628 343 L HA 0.088 4.428 4.340 0.000 0.000 0.274 343 L C 1.790 178.809 176.870 0.249 0.000 1.209 343 L CA 1.406 56.422 54.840 0.295 0.000 0.930 343 L CB -0.688 41.574 42.059 0.340 0.000 1.183 343 L HN 0.811 nan 8.230 nan 0.000 0.492 344 G N 2.889 111.761 108.800 0.119 0.000 2.217 344 G HA2 -0.298 3.662 3.960 0.000 0.000 0.246 344 G HA3 -0.298 3.662 3.960 0.000 0.000 0.246 344 G C 0.027 174.597 174.900 -0.549 0.000 0.990 344 G CA -0.509 44.375 45.100 -0.361 0.000 0.627 344 G HN 0.405 nan 8.290 nan 0.000 0.522 345 F N 2.603 122.347 119.950 -0.344 0.000 2.332 345 F HA 0.577 5.104 4.527 0.000 0.000 0.368 345 F C 0.546 176.183 175.800 -0.271 0.000 1.110 345 F CA -0.581 57.132 58.000 -0.480 0.000 1.087 345 F CB 1.389 39.869 39.000 -0.866 0.000 1.235 345 F HN -0.045 nan 8.300 nan 0.000 0.470 346 Q N 2.224 121.960 119.800 -0.107 0.000 2.257 346 Q HA 0.418 4.758 4.340 0.000 0.000 0.262 346 Q C -0.353 175.630 176.000 -0.028 0.000 0.997 346 Q CA -1.046 54.735 55.803 -0.037 0.000 0.873 346 Q CB 2.886 31.596 28.738 -0.046 0.000 1.312 346 Q HN 0.299 nan 8.270 nan 0.000 0.450 347 V N 1.303 121.222 119.914 0.008 0.000 2.644 347 V HA 0.136 4.256 4.120 0.000 0.000 0.305 347 V C 1.412 177.501 176.094 -0.008 0.000 1.053 347 V CA 2.035 64.342 62.300 0.011 0.000 1.186 347 V CB 0.059 31.891 31.823 0.016 0.000 0.895 347 V HN 1.135 nan 8.190 nan 0.000 0.490 348 G N 3.816 112.615 108.800 -0.001 0.000 2.254 348 G HA2 -0.227 3.733 3.960 0.000 0.000 0.225 348 G HA3 -0.227 3.733 3.960 0.000 0.000 0.225 348 G C 0.200 175.096 174.900 -0.006 0.000 1.003 348 G CA 0.116 45.216 45.100 -0.001 0.000 0.622 348 G HN 0.534 nan 8.290 nan 0.000 0.507 349 M N 0.908 120.487 119.600 -0.036 0.000 2.240 349 M HA 0.430 4.910 4.480 0.000 0.000 0.333 349 M C 0.634 176.920 176.300 -0.023 0.000 1.110 349 M CA 0.497 55.756 55.300 -0.068 0.000 1.173 349 M CB 0.734 33.239 32.600 -0.158 0.000 1.458 349 M HN 0.095 nan 8.290 nan 0.000 0.458 350 K N 2.282 122.667 120.400 -0.026 0.000 2.221 350 K HA 0.862 5.182 4.320 0.000 0.000 0.243 350 K C -1.027 175.547 176.600 -0.043 0.000 0.968 350 K CA -0.742 55.579 56.287 0.058 0.000 0.846 350 K CB 1.926 34.569 32.500 0.239 0.000 1.141 350 K HN 0.617 nan 8.250 nan 0.000 0.434 351 L N -2.493 118.778 121.223 0.080 0.000 2.828 351 L HA 0.554 4.894 4.340 0.000 0.000 0.264 351 L C -1.424 175.592 176.870 0.243 0.000 1.106 351 L CA -1.178 53.712 54.840 0.084 0.000 0.955 351 L CB 1.684 43.901 42.059 0.263 0.000 1.558 351 L HN 0.447 nan 8.230 nan 0.000 0.386 352 E N 0.318 120.646 120.200 0.212 0.000 2.183 352 E HA 0.781 5.131 4.350 0.000 0.000 0.271 352 E C -1.050 175.658 176.600 0.180 0.000 0.919 352 E CA -0.934 55.636 56.400 0.284 0.000 0.781 352 E CB 2.224 32.136 29.700 0.352 0.000 1.140 352 E HN 0.803 nan 8.360 nan 0.000 0.402 353 A N 2.184 125.114 122.820 0.184 0.000 2.455 353 A HA 0.450 4.770 4.320 0.000 0.000 0.300 353 A C -0.718 177.095 177.584 0.382 0.000 1.040 353 A CA -0.705 51.457 52.037 0.208 0.000 0.697 353 A CB 1.264 20.273 19.000 0.016 0.000 1.265 353 A HN 0.389 nan 8.150 nan 0.000 0.407 354 V N 2.424 122.560 119.914 0.371 0.000 2.529 354 V HA 0.074 4.194 4.120 0.000 0.000 0.292 354 V C 0.371 176.698 176.094 0.388 0.000 1.028 354 V CA 0.074 62.569 62.300 0.324 0.000 1.074 354 V CB 0.929 32.934 31.823 0.303 0.000 0.958 354 V HN 0.885 nan 8.190 nan 0.000 0.481 355 D N 4.671 125.126 120.400 0.092 0.000 2.359 355 D HA 0.089 4.729 4.640 0.000 0.000 0.250 355 D C 1.294 177.486 176.300 -0.180 0.000 1.264 355 D CA -0.025 53.796 54.000 -0.298 0.000 0.911 355 D CB 0.480 40.838 40.800 -0.737 0.000 1.056 355 D HN 0.424 nan 8.370 nan 0.000 0.499 356 R N 2.874 123.275 120.500 -0.166 0.000 2.249 356 R HA -0.061 4.279 4.340 0.000 0.000 0.230 356 R C 1.700 177.868 176.300 -0.221 0.000 1.121 356 R CA 1.126 57.024 56.100 -0.337 0.000 0.997 356 R CB 0.068 29.968 30.300 -0.666 0.000 0.867 356 R HN 0.537 nan 8.270 nan 0.000 0.465 357 M N -0.499 119.004 119.600 -0.161 0.000 2.510 357 M HA 0.021 4.501 4.480 0.000 0.000 0.256 357 M C -0.002 176.225 176.300 -0.123 0.000 1.132 357 M CA 0.776 56.011 55.300 -0.110 0.000 1.105 357 M CB 0.576 33.157 32.600 -0.031 0.000 1.375 357 M HN -0.018 nan 8.290 nan 0.000 0.477 358 N N 0.686 119.278 118.700 -0.180 0.000 2.733 358 N HA 0.195 4.935 4.740 0.000 0.000 0.271 358 N C -2.314 173.107 175.510 -0.149 0.000 1.720 358 N CA -0.690 52.256 53.050 -0.175 0.000 0.803 358 N CB 0.931 39.268 38.487 -0.250 0.000 1.208 358 N HN 0.040 nan 8.380 nan 0.000 0.498 359 P HA -0.098 nan 4.420 nan 0.000 0.231 359 P C 1.292 178.584 177.300 -0.013 0.000 1.158 359 P CA 0.894 63.963 63.100 -0.053 0.000 0.763 359 P CB 0.220 31.891 31.700 -0.047 0.000 0.805 360 S N -1.063 114.616 115.700 -0.035 0.000 2.515 360 S HA 0.001 4.471 4.470 0.000 0.000 0.231 360 S C 0.828 175.426 174.600 -0.003 0.000 0.987 360 S CA 0.052 58.245 58.200 -0.012 0.000 0.936 360 S CB -0.919 62.264 63.200 -0.027 0.000 0.766 360 S HN 0.086 nan 8.310 nan 0.000 0.528 361 L N 2.307 123.510 121.223 -0.033 0.000 2.296 361 L HA 0.581 4.921 4.340 0.000 0.000 0.286 361 L C -1.013 175.875 176.870 0.030 0.000 1.023 361 L CA -0.891 53.925 54.840 -0.040 0.000 0.812 361 L CB 1.885 43.855 42.059 -0.150 0.000 1.223 361 L HN -0.027 nan 8.230 nan 0.000 0.421 362 V N 2.282 122.251 119.914 0.092 0.000 2.370 362 V HA 0.437 4.557 4.120 0.000 0.000 0.283 362 V C -0.131 176.045 176.094 0.137 0.000 1.023 362 V CA -0.424 61.982 62.300 0.178 0.000 0.857 362 V CB 1.478 33.464 31.823 0.272 0.000 0.985 362 V HN 0.866 nan 8.190 nan 0.000 0.443 363 C N 3.503 122.915 119.300 0.186 0.000 2.779 363 C HA 0.607 5.067 4.460 0.000 0.000 0.314 363 C C 0.284 175.331 174.990 0.095 0.000 1.231 363 C CA -1.030 58.059 59.018 0.117 0.000 1.652 363 C CB 1.823 29.715 27.740 0.254 0.000 2.198 363 C HN 0.601 nan 8.230 nan 0.000 0.483 364 V N 2.441 122.293 119.914 -0.103 0.000 2.540 364 V HA 0.419 4.539 4.120 0.000 0.000 0.297 364 V C 0.642 176.753 176.094 0.028 0.000 1.024 364 V CA 0.912 63.135 62.300 -0.129 0.000 1.105 364 V CB -0.013 31.401 31.823 -0.682 0.000 0.938 364 V HN 1.123 nan 8.190 nan 0.000 0.482 365 A N 4.653 127.554 122.820 0.135 0.000 2.569 365 A HA 0.915 5.235 4.320 0.000 0.000 0.290 365 A C -0.586 177.049 177.584 0.086 0.000 1.136 365 A CA -0.593 51.394 52.037 -0.083 0.000 0.710 365 A CB 2.154 20.881 19.000 -0.454 0.000 1.303 365 A HN 0.663 nan 8.150 nan 0.000 0.413 366 S N -0.676 115.034 115.700 0.017 0.000 2.549 366 S HA 0.555 5.025 4.470 0.000 0.000 0.280 366 S C -0.798 173.827 174.600 0.041 0.000 1.109 366 S CA -0.538 57.715 58.200 0.088 0.000 0.905 366 S CB 1.762 65.060 63.200 0.163 0.000 1.081 366 S HN 0.816 nan 8.310 nan 0.000 0.477 367 V N 3.060 122.998 119.914 0.039 0.000 2.439 367 V HA 0.212 4.332 4.120 0.000 0.000 0.271 367 V C 1.356 177.469 176.094 0.031 0.000 1.040 367 V CA 0.277 62.599 62.300 0.038 0.000 1.002 367 V CB 0.213 32.034 31.823 -0.002 0.000 1.000 367 V HN 1.158 nan 8.190 nan 0.000 0.477 368 T N -0.777 113.782 114.554 0.009 0.000 3.010 368 T HA 0.240 4.591 4.350 0.000 0.000 0.257 368 T C 0.128 174.843 174.700 0.025 0.000 1.020 368 T CA -0.120 61.978 62.100 -0.003 0.000 0.938 368 T CB 0.375 69.212 68.868 -0.051 0.000 1.049 368 T HN 0.559 nan 8.240 nan 0.000 0.522 369 D N 0.088 120.514 120.400 0.043 0.000 2.717 369 D HA 0.507 5.147 4.640 0.000 0.000 0.223 369 D C -1.797 174.671 176.300 0.280 0.000 1.240 369 D CA -0.402 53.715 54.000 0.196 0.000 0.801 369 D CB 2.647 43.608 40.800 0.267 0.000 1.556 369 D HN 0.012 nan 8.370 nan 0.000 0.462 370 V N 2.122 122.281 119.914 0.409 0.000 2.623 370 V HA 0.607 4.727 4.120 0.000 0.000 0.304 370 V C -0.604 175.787 176.094 0.495 0.000 1.054 370 V CA -0.691 61.875 62.300 0.442 0.000 0.882 370 V CB 2.015 34.008 31.823 0.284 0.000 1.002 370 V HN 0.433 nan 8.190 nan 0.000 0.424 371 V N 3.968 124.195 119.914 0.521 0.000 2.532 371 V HA 0.470 4.590 4.120 0.000 0.000 0.294 371 V C 0.105 176.368 176.094 0.282 0.000 1.036 371 V CA -0.455 62.086 62.300 0.403 0.000 0.876 371 V CB 1.244 33.290 31.823 0.372 0.000 1.012 371 V HN 1.017 nan 8.190 nan 0.000 0.432 372 D N 3.230 123.772 120.400 0.237 0.000 3.771 372 D HA -0.274 4.366 4.640 0.000 0.000 0.145 372 D C 1.635 178.051 176.300 0.192 0.000 0.892 372 D CA 2.125 56.239 54.000 0.190 0.000 1.080 372 D CB -0.746 40.148 40.800 0.157 0.000 0.498 372 D HN 0.857 nan 8.370 nan 0.000 0.499 373 S N 0.992 116.789 115.700 0.161 0.000 2.593 373 S HA 0.152 4.622 4.470 0.000 0.000 0.217 373 S C 0.863 175.562 174.600 0.165 0.000 0.966 373 S CA 0.322 58.615 58.200 0.156 0.000 0.914 373 S CB 0.418 63.688 63.200 0.117 0.000 0.776 373 S HN 0.292 nan 8.310 nan 0.000 0.523 374 R N 0.259 120.881 120.500 0.203 0.000 2.892 374 R HA 0.720 5.060 4.340 0.000 0.000 0.265 374 R C -1.191 175.355 176.300 0.410 0.000 1.025 374 R CA -0.848 55.364 56.100 0.186 0.000 0.982 374 R CB 1.425 31.838 30.300 0.188 0.000 1.185 374 R HN 0.424 nan 8.270 nan 0.000 0.484 375 F N -0.959 119.145 119.950 0.257 0.000 2.643 375 F HA 0.595 5.122 4.527 0.000 0.000 0.314 375 F C -1.431 174.256 175.800 -0.188 0.000 1.096 375 F CA -1.535 56.528 58.000 0.105 0.000 0.953 375 F CB 0.942 39.903 39.000 -0.066 0.000 1.345 375 F HN 0.213 nan 8.300 nan 0.000 0.468 376 L N 2.620 123.622 121.223 -0.369 0.000 2.287 376 L HA 0.701 5.041 4.340 0.000 0.000 0.287 376 L C -1.113 175.574 176.870 -0.304 0.000 1.022 376 L CA -0.677 53.680 54.840 -0.804 0.000 0.814 376 L CB 1.486 42.845 42.059 -1.167 0.000 1.217 376 L HN 0.612 nan 8.230 nan 0.000 0.420 377 V N 5.143 124.822 119.914 -0.392 0.000 2.432 377 V HA 0.285 4.405 4.120 0.000 0.000 0.275 377 V C -0.541 175.317 176.094 -0.394 0.000 1.043 377 V CA -0.437 61.621 62.300 -0.404 0.000 0.925 377 V CB 0.831 32.229 31.823 -0.708 0.000 0.985 377 V HN 0.844 nan 8.190 nan 0.000 0.466 378 H N 4.496 123.344 119.070 -0.370 0.000 2.495 378 H HA 0.553 5.109 4.556 0.000 0.000 0.348 378 H C -1.181 173.972 175.328 -0.291 0.000 1.113 378 H CA -1.049 54.884 56.048 -0.192 0.000 1.195 378 H CB 1.257 30.993 29.762 -0.044 0.000 1.521 378 H HN 0.455 nan 8.280 nan 0.000 0.509 379 F N 3.162 122.754 119.950 -0.597 0.000 2.375 379 F HA 0.165 4.692 4.527 0.000 0.000 0.362 379 F C 0.230 175.810 175.800 -0.366 0.000 1.129 379 F CA -0.782 57.011 58.000 -0.344 0.000 1.154 379 F CB 0.340 39.191 39.000 -0.247 0.000 1.205 379 F HN 0.549 nan 8.300 nan 0.000 0.513 380 D N 3.759 124.147 120.400 -0.020 0.000 2.586 380 D HA -0.063 4.577 4.640 0.000 0.000 0.234 380 D C 0.610 177.000 176.300 0.149 0.000 1.132 380 D CA 1.061 55.143 54.000 0.137 0.000 0.860 380 D CB 0.100 41.035 40.800 0.225 0.000 1.159 380 D HN 0.490 nan 8.370 nan 0.000 0.490 381 N N 0.112 118.906 118.700 0.158 0.000 2.909 381 N HA -0.215 4.525 4.740 0.000 0.000 0.242 381 N C -0.883 174.532 175.510 -0.157 0.000 0.975 381 N CA 0.838 53.884 53.050 -0.006 0.000 0.921 381 N CB -1.423 36.983 38.487 -0.134 0.000 1.112 381 N HN 0.503 nan 8.380 nan 0.000 0.581 382 W N 1.298 122.652 121.300 0.090 0.000 2.578 382 W HA 0.404 5.064 4.660 0.000 0.000 0.364 382 W C 0.812 177.498 176.519 0.279 0.000 1.144 382 W CA -0.607 56.820 57.345 0.135 0.000 1.242 382 W CB 0.357 29.837 29.460 0.034 0.000 1.382 382 W HN -0.022 nan 8.180 nan 0.000 0.625 383 D N -0.563 120.199 120.400 0.603 0.000 2.393 383 D HA -0.068 4.572 4.640 0.000 0.000 0.246 383 D C 0.919 177.513 176.300 0.491 0.000 1.275 383 D CA -0.047 54.222 54.000 0.450 0.000 0.979 383 D CB 0.320 41.300 40.800 0.300 0.000 1.101 383 D HN 0.518 nan 8.370 nan 0.000 0.505 384 D N -1.221 119.394 120.400 0.358 0.000 2.363 384 D HA -0.149 4.492 4.640 0.000 0.000 0.220 384 D C 1.340 177.751 176.300 0.186 0.000 0.994 384 D CA 1.158 55.354 54.000 0.325 0.000 0.890 384 D CB -0.483 40.462 40.800 0.243 0.000 0.906 384 D HN 0.502 nan 8.370 nan 0.000 0.530 385 T N -2.015 112.550 114.554 0.018 0.000 2.915 385 T HA -0.174 4.176 4.350 0.000 0.000 0.269 385 T C 1.587 176.125 174.700 -0.271 0.000 1.071 385 T CA 0.721 62.667 62.100 -0.256 0.000 1.132 385 T CB -0.809 67.789 68.868 -0.450 0.000 0.878 385 T HN 0.138 nan 8.240 nan 0.000 0.479 386 Y N 1.550 121.878 120.300 0.046 0.000 2.523 386 Y HA 0.278 4.828 4.550 0.000 0.000 0.279 386 Y C 0.673 176.718 175.900 0.241 0.000 1.139 386 Y CA -1.149 56.959 58.100 0.013 0.000 1.296 386 Y CB -0.472 37.860 38.460 -0.214 0.000 1.045 386 Y HN 0.189 nan 8.280 nan 0.000 0.538 387 D N 0.638 121.243 120.400 0.340 0.000 2.449 387 D HA 0.065 4.705 4.640 0.000 0.000 0.236 387 D C -0.522 175.885 176.300 0.177 0.000 1.149 387 D CA 0.726 54.847 54.000 0.202 0.000 0.878 387 D CB 0.218 41.080 40.800 0.103 0.000 1.198 387 D HN 0.299 nan 8.370 nan 0.000 0.446 388 Y N -1.997 118.307 120.300 0.006 0.000 2.544 388 Y HA 0.525 5.075 4.550 0.000 0.000 0.342 388 Y C -1.424 174.377 175.900 -0.165 0.000 1.062 388 Y CA -1.679 56.399 58.100 -0.036 0.000 1.023 388 Y CB 0.338 38.804 38.460 0.010 0.000 1.308 388 Y HN 0.256 nan 8.280 nan 0.000 0.457 389 W N 3.086 124.451 121.300 0.107 0.000 2.287 389 W HA 0.549 5.209 4.660 0.000 0.000 0.313 389 W C 0.054 176.517 176.519 -0.093 0.000 1.267 389 W CA 0.231 57.551 57.345 -0.042 0.000 1.201 389 W CB 1.314 30.755 29.460 -0.033 0.000 1.196 389 W HN 1.020 nan 8.180 nan 0.000 0.536 390 C N 0.894 120.087 119.300 -0.179 0.000 3.292 390 C HA 0.786 5.246 4.460 0.000 0.000 0.369 390 C C -0.667 173.890 174.990 -0.723 0.000 1.664 390 C CA -0.875 57.956 59.018 -0.312 0.000 1.204 390 C CB 1.300 28.950 27.740 -0.150 0.000 1.978 390 C HN 0.660 nan 8.230 nan 0.000 0.435 391 D N -1.060 119.032 120.400 -0.514 0.000 2.585 391 D HA 0.607 5.247 4.640 0.000 0.000 0.254 391 D C -2.577 173.604 176.300 -0.198 0.000 1.067 391 D CA -1.796 51.973 54.000 -0.386 0.000 1.090 391 D CB 0.398 41.139 40.800 -0.099 0.000 1.408 391 D HN 0.229 nan 8.370 nan 0.000 0.554 392 P HA -0.060 nan 4.420 nan 0.000 0.226 392 P C 0.905 178.274 177.300 0.115 0.000 1.146 392 P CA 1.458 64.594 63.100 0.061 0.000 0.773 392 P CB 0.056 31.881 31.700 0.207 0.000 0.772 393 S N -2.952 112.787 115.700 0.067 0.000 2.575 393 S HA 0.096 4.566 4.470 0.000 0.000 0.215 393 S C 0.986 175.588 174.600 0.003 0.000 0.966 393 S CA -0.367 57.870 58.200 0.062 0.000 0.911 393 S CB -0.815 62.422 63.200 0.061 0.000 0.780 393 S HN -0.014 nan 8.310 nan 0.000 0.514 394 S N 3.765 119.459 115.700 -0.011 0.000 2.546 394 S HA 0.185 4.655 4.470 0.000 0.000 0.290 394 S C -1.261 173.224 174.600 -0.191 0.000 1.290 394 S CA -0.999 57.169 58.200 -0.054 0.000 1.069 394 S CB 0.762 63.992 63.200 0.050 0.000 0.846 394 S HN 0.347 nan 8.310 nan 0.000 0.495 395 P HA 0.042 nan 4.420 nan 0.000 0.245 395 P C -0.009 176.842 177.300 -0.748 0.000 1.212 395 P CA 0.555 63.236 63.100 -0.698 0.000 0.774 395 P CB -0.096 30.859 31.700 -1.242 0.000 0.999 396 Y N 0.713 120.875 120.300 -0.231 0.000 2.466 396 Y HA 0.242 4.793 4.550 0.000 0.000 0.272 396 Y C 1.605 177.368 175.900 -0.228 0.000 1.169 396 Y CA -0.468 57.531 58.100 -0.167 0.000 1.285 396 Y CB -0.209 38.217 38.460 -0.057 0.000 1.078 396 Y HN -0.019 nan 8.280 nan 0.000 0.523 397 I N -2.592 117.810 120.570 -0.279 0.000 2.740 397 I HA 0.621 4.791 4.170 0.000 0.000 0.303 397 I C -0.762 174.989 176.117 -0.610 0.000 1.044 397 I CA -0.811 60.398 61.300 -0.152 0.000 1.064 397 I CB 2.361 40.553 38.000 0.319 0.000 1.249 397 I HN -0.144 nan 8.210 nan 0.000 0.433 398 H N 2.306 121.236 119.070 -0.233 0.000 3.012 398 H HA 0.469 5.025 4.556 0.000 0.000 0.367 398 H C -2.815 171.915 175.328 -0.997 0.000 1.211 398 H CA -1.461 54.102 56.048 -0.807 0.000 1.139 398 H CB 2.349 31.508 29.762 -1.005 0.000 1.838 398 H HN 0.452 nan 8.280 nan 0.000 0.550 399 P HA -0.000 nan 4.420 nan 0.000 0.272 399 P C 0.191 177.312 177.300 -0.298 0.000 1.230 399 P CA -0.399 62.241 63.100 -0.765 0.000 0.788 399 P CB 0.905 32.260 31.700 -0.575 0.000 0.949 400 V N 1.961 121.643 119.914 -0.386 0.000 2.678 400 V HA 0.075 4.195 4.120 0.000 0.000 0.304 400 V C 1.879 177.784 176.094 -0.315 0.000 1.086 400 V CA 2.394 64.298 62.300 -0.660 0.000 1.246 400 V CB -0.945 30.237 31.823 -1.067 0.000 0.861 400 V HN 1.114 nan 8.190 nan 0.000 0.491 401 G N 4.256 113.007 108.800 -0.082 0.000 2.213 401 G HA2 -0.331 3.629 3.960 0.000 0.000 0.236 401 G HA3 -0.331 3.629 3.960 0.000 0.000 0.236 401 G C 0.532 175.499 174.900 0.112 0.000 0.991 401 G CA 0.631 45.770 45.100 0.065 0.000 0.629 401 G HN 0.911 nan 8.290 nan 0.000 0.517 402 W N 0.883 122.146 121.300 -0.062 0.000 2.333 402 W HA -0.118 4.542 4.660 0.000 0.000 0.316 402 W C 2.587 179.060 176.519 -0.078 0.000 1.215 402 W CA 2.915 60.196 57.345 -0.107 0.000 1.278 402 W CB -0.700 28.651 29.460 -0.181 0.000 1.154 402 W HN 0.363 nan 8.180 nan 0.000 0.486 403 C N -0.118 119.288 119.300 0.176 0.000 2.413 403 C HA -0.264 4.196 4.460 0.000 0.000 0.276 403 C C 2.714 177.623 174.990 -0.134 0.000 1.236 403 C CA 1.739 60.733 59.018 -0.040 0.000 1.735 403 C CB -1.511 26.328 27.740 0.166 0.000 2.031 403 C HN 0.568 nan 8.230 nan 0.000 0.474 404 Q N 0.889 120.681 119.800 -0.013 0.000 2.050 404 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 404 Q C 2.219 178.160 176.000 -0.098 0.000 0.980 404 Q CA 1.721 57.511 55.803 -0.021 0.000 0.840 404 Q CB -0.134 28.637 28.738 0.056 0.000 0.898 404 Q HN 0.458 nan 8.270 nan 0.000 0.424 405 K N 0.289 120.606 120.400 -0.139 0.000 2.103 405 K HA -0.157 4.163 4.320 0.000 0.000 0.207 405 K C 1.849 178.291 176.600 -0.262 0.000 1.048 405 K CA 1.623 57.804 56.287 -0.177 0.000 0.930 405 K CB -0.015 32.380 32.500 -0.174 0.000 0.716 405 K HN 0.250 nan 8.250 nan 0.000 0.444 406 Q N -0.820 118.721 119.800 -0.431 0.000 2.432 406 Q HA 0.117 4.457 4.340 0.000 0.000 0.205 406 Q C 0.836 176.653 176.000 -0.305 0.000 0.945 406 Q CA 0.951 56.460 55.803 -0.490 0.000 0.924 406 Q CB 0.191 28.374 28.738 -0.925 0.000 1.016 406 Q HN 0.574 nan 8.270 nan 0.000 0.503 407 G N 1.765 110.435 108.800 -0.218 0.000 2.198 407 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 407 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 407 G C -0.145 174.678 174.900 -0.128 0.000 1.025 407 G CA 0.540 45.557 45.100 -0.138 0.000 0.769 407 G HN 0.262 nan 8.290 nan 0.000 0.507 408 K N 0.712 121.014 120.400 -0.163 0.000 2.118 408 K HA 0.544 4.864 4.320 0.000 0.000 0.254 408 K C -2.244 174.335 176.600 -0.035 0.000 0.961 408 K CA -1.917 54.310 56.287 -0.101 0.000 0.876 408 K CB 1.724 34.146 32.500 -0.131 0.000 1.077 408 K HN 0.052 nan 8.250 nan 0.000 0.440 409 P HA 0.085 nan 4.420 nan 0.000 0.276 409 P C -1.142 176.171 177.300 0.022 0.000 1.230 409 P CA -0.538 62.562 63.100 0.001 0.000 0.776 409 P CB 0.622 32.318 31.700 -0.007 0.000 0.888 410 L N 3.250 124.475 121.223 0.002 0.000 2.282 410 L HA 0.372 4.712 4.340 0.000 0.000 0.288 410 L C -0.148 176.640 176.870 -0.137 0.000 1.033 410 L CA 0.143 54.967 54.840 -0.026 0.000 0.807 410 L CB 0.965 43.007 42.059 -0.029 0.000 1.209 410 L HN 0.253 nan 8.230 nan 0.000 0.423 411 T N 7.586 122.063 114.554 -0.129 0.000 2.727 411 T HA 0.364 4.714 4.350 0.000 0.000 0.295 411 T C -2.340 172.160 174.700 -0.333 0.000 0.915 411 T CA -0.728 61.275 62.100 -0.161 0.000 1.066 411 T CB 0.507 69.325 68.868 -0.083 0.000 0.891 411 T HN 0.491 nan 8.240 nan 0.000 0.516 412 P HA 0.325 nan 4.420 nan 0.000 0.277 412 P C -2.624 174.399 177.300 -0.461 0.000 1.271 412 P CA -1.967 60.595 63.100 -0.896 0.000 0.795 412 P CB -0.498 30.657 31.700 -0.908 0.000 1.101 413 P HA -0.007 nan 4.420 nan 0.000 0.265 413 P C -0.180 177.036 177.300 -0.139 0.000 1.187 413 P CA 0.233 63.224 63.100 -0.181 0.000 0.766 413 P CB 0.052 31.675 31.700 -0.128 0.000 0.820 414 Q N 2.931 122.516 119.800 -0.358 0.000 2.304 414 Q HA -0.137 4.203 4.340 0.000 0.000 0.315 414 Q C -0.061 175.752 176.000 -0.311 0.000 1.075 414 Q CA 0.695 56.129 55.803 -0.616 0.000 0.988 414 Q CB -0.283 27.493 28.738 -1.603 0.000 1.146 414 Q HN 0.464 nan 8.270 nan 0.000 0.383 415 D N 1.885 122.168 120.400 -0.194 0.000 3.041 415 D HA -0.271 4.369 4.640 0.000 0.000 0.220 415 D C -0.977 175.301 176.300 -0.036 0.000 1.157 415 D CA 0.819 54.752 54.000 -0.112 0.000 0.876 415 D CB -1.671 39.044 40.800 -0.141 0.000 1.107 415 D HN 0.609 nan 8.370 nan 0.000 0.422 416 Y N 0.808 121.047 120.300 -0.101 0.000 2.544 416 Y HA 0.168 4.718 4.550 0.000 0.000 0.330 416 Y C -1.210 174.684 175.900 -0.011 0.000 1.136 416 Y CA -0.953 57.124 58.100 -0.038 0.000 1.417 416 Y CB 0.808 39.244 38.460 -0.040 0.000 1.229 416 Y HN -0.158 nan 8.280 nan 0.000 0.532 417 P HA -0.194 nan 4.420 nan 0.000 0.216 417 P C -0.160 177.106 177.300 -0.056 0.000 1.154 417 P CA 1.904 64.880 63.100 -0.207 0.000 0.865 417 P CB 0.262 31.787 31.700 -0.292 0.000 0.789 418 D N -2.254 118.167 120.400 0.035 0.000 2.607 418 D HA 0.110 4.750 4.640 0.000 0.000 0.318 418 D C -1.640 174.774 176.300 0.190 0.000 1.212 418 D CA -2.299 51.758 54.000 0.095 0.000 0.861 418 D CB 0.157 40.993 40.800 0.060 0.000 1.064 418 D HN 0.004 nan 8.370 nan 0.000 0.500 419 P HA -0.132 nan 4.420 nan 0.000 0.215 419 P C 0.879 178.253 177.300 0.123 0.000 1.153 419 P CA 0.888 64.104 63.100 0.193 0.000 0.853 419 P CB 0.498 32.253 31.700 0.092 0.000 0.788 420 D N -0.528 119.921 120.400 0.082 0.000 2.221 420 D HA -0.097 4.543 4.640 0.000 0.000 0.204 420 D C 0.965 177.307 176.300 0.069 0.000 0.982 420 D CA 0.916 54.949 54.000 0.056 0.000 0.857 420 D CB -0.437 40.385 40.800 0.036 0.000 0.934 420 D HN 0.167 nan 8.370 nan 0.000 0.475 421 N N 0.024 118.780 118.700 0.094 0.000 2.279 421 N HA 0.010 4.750 4.740 0.000 0.000 0.226 421 N C -0.173 175.385 175.510 0.079 0.000 1.126 421 N CA -0.293 52.803 53.050 0.077 0.000 0.846 421 N CB -0.190 38.334 38.487 0.062 0.000 1.050 421 N HN 0.113 nan 8.380 nan 0.000 0.502 422 F N 1.667 121.580 119.950 -0.062 0.000 2.608 422 F HA 0.059 4.587 4.527 0.000 0.000 0.380 422 F C 0.418 176.104 175.800 -0.190 0.000 1.083 422 F CA -0.372 57.493 58.000 -0.224 0.000 1.266 422 F CB 0.483 39.197 39.000 -0.475 0.000 1.076 422 F HN 0.027 nan 8.300 nan 0.000 0.574 423 C N 7.786 126.446 119.300 -1.067 0.000 2.397 423 C HA 0.281 4.741 4.460 0.000 0.000 0.325 423 C C 0.929 175.462 174.990 -0.763 0.000 1.201 423 C CA -1.120 57.542 59.018 -0.593 0.000 1.377 423 C CB -0.582 27.010 27.740 -0.247 0.000 2.038 423 C HN 1.144 nan 8.230 nan 0.000 0.457 424 W N 2.107 123.180 121.300 -0.378 0.000 2.338 424 W HA -0.103 4.557 4.660 0.000 0.000 0.304 424 W C 2.243 178.733 176.519 -0.049 0.000 1.212 424 W CA 1.962 59.252 57.345 -0.091 0.000 1.264 424 W CB 0.116 29.632 29.460 0.092 0.000 1.142 424 W HN 0.881 nan 8.180 nan 0.000 0.512 425 E N 0.697 121.017 120.200 0.200 0.000 2.085 425 E HA -0.310 4.040 4.350 0.000 0.000 0.194 425 E C 2.054 178.701 176.600 0.078 0.000 0.994 425 E CA 1.665 58.134 56.400 0.114 0.000 0.801 425 E CB -0.087 29.651 29.700 0.064 0.000 0.743 425 E HN -0.081 nan 8.360 nan 0.000 0.453 426 K N -0.325 120.089 120.400 0.024 0.000 2.057 426 K HA -0.180 4.140 4.320 0.000 0.000 0.206 426 K C 1.946 178.602 176.600 0.093 0.000 1.050 426 K CA 1.369 57.674 56.287 0.029 0.000 0.935 426 K CB -0.705 31.792 32.500 -0.005 0.000 0.715 426 K HN 0.220 nan 8.250 nan 0.000 0.439 427 Y N 0.912 121.160 120.300 -0.086 0.000 2.145 427 Y HA -0.140 4.411 4.550 0.000 0.000 0.286 427 Y C 1.665 177.652 175.900 0.145 0.000 1.145 427 Y CA 1.742 59.854 58.100 0.020 0.000 1.148 427 Y CB -0.314 38.102 38.460 -0.074 0.000 0.981 427 Y HN 0.011 nan 8.280 nan 0.000 0.507 428 L N -0.061 121.280 121.223 0.197 0.000 2.046 428 L HA -0.237 4.103 4.340 0.000 0.000 0.208 428 L C 2.560 179.430 176.870 -0.000 0.000 1.077 428 L CA 1.982 56.870 54.840 0.080 0.000 0.747 428 L CB -0.671 41.465 42.059 0.128 0.000 0.896 428 L HN 0.285 nan 8.230 nan 0.000 0.432 429 E N 0.687 120.902 120.200 0.026 0.000 2.038 429 E HA -0.284 4.066 4.350 0.000 0.000 0.195 429 E C 2.015 178.609 176.600 -0.010 0.000 1.000 429 E CA 1.740 58.145 56.400 0.008 0.000 0.803 429 E CB -0.050 29.662 29.700 0.020 0.000 0.750 429 E HN 0.621 nan 8.360 nan 0.000 0.448 430 E N -0.236 119.962 120.200 -0.004 0.000 2.268 430 E HA -0.134 4.216 4.350 0.000 0.000 0.195 430 E C 1.551 178.119 176.600 -0.054 0.000 0.995 430 E CA 1.536 57.932 56.400 -0.006 0.000 0.836 430 E CB -0.197 29.532 29.700 0.048 0.000 0.763 430 E HN 0.298 nan 8.360 nan 0.000 0.491 431 T N -3.068 111.404 114.554 -0.135 0.000 3.105 431 T HA 0.354 4.704 4.350 0.000 0.000 0.253 431 T C 1.374 176.021 174.700 -0.090 0.000 1.047 431 T CA 0.134 62.139 62.100 -0.158 0.000 0.944 431 T CB 0.394 69.052 68.868 -0.351 0.000 1.016 431 T HN 0.325 nan 8.240 nan 0.000 0.544 432 G N 1.240 110.003 108.800 -0.060 0.000 2.321 432 G HA2 0.003 3.963 3.960 0.000 0.000 0.287 432 G HA3 0.003 3.963 3.960 0.000 0.000 0.287 432 G C 0.197 175.075 174.900 -0.037 0.000 1.018 432 G CA 0.066 45.143 45.100 -0.038 0.000 0.855 432 G HN 1.212 nan 8.290 nan 0.000 0.507 433 A N -0.805 121.989 122.820 -0.043 0.000 2.330 433 A HA 0.932 5.252 4.320 0.000 0.000 0.329 433 A C 0.342 177.909 177.584 -0.027 0.000 1.135 433 A CA 0.274 52.291 52.037 -0.033 0.000 0.817 433 A CB 1.527 20.511 19.000 -0.028 0.000 1.269 433 A HN 0.907 nan 8.150 nan 0.000 0.469 434 S N -0.018 115.657 115.700 -0.042 0.000 2.578 434 S HA 0.691 5.161 4.470 0.000 0.000 0.301 434 S C 0.238 174.774 174.600 -0.105 0.000 1.091 434 S CA -0.161 57.998 58.200 -0.067 0.000 1.032 434 S CB 1.672 64.826 63.200 -0.076 0.000 1.064 434 S HN 1.308 nan 8.310 nan 0.000 0.508 435 A N 1.641 124.369 122.820 -0.153 0.000 2.425 435 A HA 0.476 4.796 4.320 0.000 0.000 0.249 435 A C 0.117 177.555 177.584 -0.243 0.000 1.084 435 A CA -0.449 51.450 52.037 -0.230 0.000 0.781 435 A CB -0.079 18.750 19.000 -0.284 0.000 1.019 435 A HN 0.660 nan 8.150 nan 0.000 0.490 436 V N 5.120 124.868 119.914 -0.277 0.000 2.557 436 V HA 0.092 4.212 4.120 0.000 0.000 0.301 436 V C -1.630 174.222 176.094 -0.403 0.000 1.026 436 V CA -0.605 61.410 62.300 -0.475 0.000 1.137 436 V CB 0.143 31.534 31.823 -0.720 0.000 0.917 436 V HN 0.842 nan 8.190 nan 0.000 0.484 437 P HA 0.097 nan 4.420 nan 0.000 0.269 437 P C 0.914 177.906 177.300 -0.515 0.000 1.209 437 P CA 0.009 62.766 63.100 -0.572 0.000 0.776 437 P CB 0.562 31.750 31.700 -0.853 0.000 0.876 438 T N 1.280 115.711 114.554 -0.206 0.000 2.788 438 T HA -0.118 4.232 4.350 0.000 0.000 0.268 438 T C 1.468 176.249 174.700 0.135 0.000 1.044 438 T CA 1.361 63.480 62.100 0.032 0.000 1.139 438 T CB -0.484 68.403 68.868 0.031 0.000 0.867 438 T HN 0.637 nan 8.240 nan 0.000 0.454 439 W N 1.602 122.967 121.300 0.109 0.000 2.465 439 W HA 0.173 4.833 4.660 0.000 0.000 0.268 439 W C 2.044 178.606 176.519 0.072 0.000 1.242 439 W CA 0.452 57.849 57.345 0.087 0.000 1.248 439 W CB -0.849 28.633 29.460 0.038 0.000 1.118 439 W HN 0.225 nan 8.180 nan 0.000 0.587 440 A N 1.074 123.602 122.820 -0.487 0.000 2.067 440 A HA -0.020 4.300 4.320 0.000 0.000 0.219 440 A C 0.474 177.962 177.584 -0.161 0.000 1.158 440 A CA 0.396 52.114 52.037 -0.532 0.000 0.661 440 A CB -1.222 16.948 19.000 -1.383 0.000 0.801 440 A HN 0.199 nan 8.150 nan 0.000 0.452 441 F N 0.592 120.556 119.950 0.023 0.000 2.434 441 F HA 0.328 4.855 4.527 0.000 0.000 0.358 441 F C 0.622 176.514 175.800 0.153 0.000 1.136 441 F CA 0.261 58.349 58.000 0.146 0.000 1.157 441 F CB 0.710 39.752 39.000 0.070 0.000 1.167 441 F HN -0.049 nan 8.300 nan 0.000 0.539 442 K N 3.282 123.849 120.400 0.279 0.000 2.842 442 K HA 0.242 4.562 4.320 0.000 0.000 0.176 442 K C -0.678 176.020 176.600 0.162 0.000 1.080 442 K CA -0.478 55.936 56.287 0.213 0.000 0.954 442 K CB 1.656 34.276 32.500 0.199 0.000 1.203 442 K HN 0.432 nan 8.250 nan 0.000 0.611 443 V N 2.688 122.692 119.914 0.150 0.000 2.788 443 V HA 0.011 4.131 4.120 0.000 0.000 0.307 443 V C 0.409 176.553 176.094 0.083 0.000 1.069 443 V CA 0.074 62.427 62.300 0.088 0.000 1.173 443 V CB 0.153 32.011 31.823 0.058 0.000 0.925 443 V HN 0.623 nan 8.190 nan 0.000 0.492 444 R N 6.983 127.520 120.500 0.061 0.000 2.582 444 R HA 0.536 4.876 4.340 0.000 0.000 0.271 444 R C -2.464 173.907 176.300 0.119 0.000 1.078 444 R CA -1.518 54.634 56.100 0.085 0.000 1.127 444 R CB -0.249 30.099 30.300 0.081 0.000 1.038 444 R HN 0.536 nan 8.270 nan 0.000 0.500 445 P HA 0.155 nan 4.420 nan 0.000 0.269 445 P C -2.393 174.963 177.300 0.093 0.000 1.215 445 P CA -1.232 61.917 63.100 0.083 0.000 0.780 445 P CB -0.248 31.480 31.700 0.047 0.000 0.898 446 P HA 0.013 nan 4.420 nan 0.000 0.270 446 P C -0.047 177.179 177.300 -0.123 0.000 1.227 446 P CA 0.273 63.248 63.100 -0.208 0.000 0.788 446 P CB 0.001 31.453 31.700 -0.413 0.000 0.926 447 H N -2.240 116.837 119.070 0.012 0.000 2.597 447 H HA 0.416 4.972 4.556 0.000 0.000 0.370 447 H C 0.137 175.465 175.328 -0.001 0.000 1.281 447 H CA -0.406 55.672 56.048 0.050 0.000 1.422 447 H CB 0.118 30.006 29.762 0.210 0.000 1.524 447 H HN 0.082 nan 8.280 nan 0.000 0.607 448 S N 0.382 116.143 115.700 0.102 0.000 2.651 448 S HA 0.200 4.670 4.470 0.000 0.000 0.246 448 S C -0.745 173.861 174.600 0.010 0.000 1.039 448 S CA -0.562 57.639 58.200 0.001 0.000 1.013 448 S CB -0.557 62.592 63.200 -0.085 0.000 0.861 448 S HN 0.392 nan 8.310 nan 0.000 0.485 449 F N 2.130 122.221 119.950 0.234 0.000 2.529 449 F HA 0.270 4.797 4.527 0.000 0.000 0.365 449 F C 0.410 176.260 175.800 0.082 0.000 1.102 449 F CA -0.054 57.975 58.000 0.048 0.000 1.271 449 F CB 0.338 39.238 39.000 -0.168 0.000 1.120 449 F HN 0.033 nan 8.300 nan 0.000 0.579 450 L N 3.168 124.514 121.223 0.205 0.000 2.342 450 L HA 0.513 4.853 4.340 0.000 0.000 0.271 450 L C -0.467 176.465 176.870 0.104 0.000 1.008 450 L CA -1.441 53.477 54.840 0.130 0.000 0.818 450 L CB 1.510 43.612 42.059 0.072 0.000 1.296 450 L HN 0.195 nan 8.230 nan 0.000 0.427 451 V N 2.770 122.725 119.914 0.068 0.000 2.843 451 V HA -0.114 4.006 4.120 0.000 0.000 0.305 451 V C 0.759 176.877 176.094 0.041 0.000 1.120 451 V CA 0.714 63.034 62.300 0.033 0.000 1.254 451 V CB 0.108 31.942 31.823 0.018 0.000 0.901 451 V HN 1.039 nan 8.190 nan 0.000 0.503 452 N N 0.664 119.387 118.700 0.038 0.000 2.955 452 N HA -0.209 4.531 4.740 0.000 0.000 0.230 452 N C 0.084 175.651 175.510 0.095 0.000 0.891 452 N CA 1.296 54.384 53.050 0.064 0.000 1.002 452 N CB -1.115 37.404 38.487 0.053 0.000 1.063 452 N HN 0.695 nan 8.380 nan 0.000 0.601 453 M N 1.132 120.791 119.600 0.099 0.000 2.249 453 M HA 0.056 4.536 4.480 0.000 0.000 0.340 453 M C 0.695 177.090 176.300 0.159 0.000 1.166 453 M CA 1.008 56.385 55.300 0.129 0.000 1.115 453 M CB 0.556 33.252 32.600 0.160 0.000 1.606 453 M HN -0.081 nan 8.290 nan 0.000 0.448 454 K N 2.996 123.507 120.400 0.185 0.000 2.156 454 K HA 0.725 5.045 4.320 0.000 0.000 0.250 454 K C -1.008 175.695 176.600 0.171 0.000 0.955 454 K CA -0.799 55.645 56.287 0.262 0.000 0.855 454 K CB 1.389 34.185 32.500 0.493 0.000 1.101 454 K HN 0.357 nan 8.250 nan 0.000 0.434 455 L N -1.655 119.728 121.223 0.266 0.000 2.741 455 L HA 0.553 4.893 4.340 0.000 0.000 0.256 455 L C -1.167 175.921 176.870 0.363 0.000 1.084 455 L CA -0.967 54.000 54.840 0.212 0.000 1.021 455 L CB 0.122 42.361 42.059 0.299 0.000 1.588 455 L HN 0.559 nan 8.230 nan 0.000 0.368 456 E N -0.149 120.211 120.200 0.268 0.000 2.222 456 E HA 0.848 5.198 4.350 0.000 0.000 0.267 456 E C -1.200 175.496 176.600 0.159 0.000 0.884 456 E CA -0.839 55.727 56.400 0.277 0.000 0.764 456 E CB 2.394 32.280 29.700 0.310 0.000 1.169 456 E HN 0.913 nan 8.360 nan 0.000 0.413 457 A N 2.115 125.047 122.820 0.186 0.000 2.455 457 A HA 0.457 4.777 4.320 0.000 0.000 0.300 457 A C -0.680 177.008 177.584 0.173 0.000 1.040 457 A CA -0.686 51.455 52.037 0.173 0.000 0.697 457 A CB 1.207 20.345 19.000 0.231 0.000 1.265 457 A HN 0.384 nan 8.150 nan 0.000 0.407 458 V N 2.448 122.394 119.914 0.052 0.000 2.673 458 V HA 0.032 4.152 4.120 0.000 0.000 0.303 458 V C 0.495 176.574 176.094 -0.026 0.000 1.046 458 V CA 0.124 62.388 62.300 -0.060 0.000 1.126 458 V CB 0.866 32.639 31.823 -0.084 0.000 0.934 458 V HN 0.872 nan 8.190 nan 0.000 0.487 459 D N 4.508 124.757 120.400 -0.252 0.000 2.338 459 D HA 0.109 4.749 4.640 0.000 0.000 0.255 459 D C 1.301 177.419 176.300 -0.303 0.000 1.237 459 D CA -0.057 53.706 54.000 -0.394 0.000 0.883 459 D CB 0.651 41.017 40.800 -0.724 0.000 1.087 459 D HN 0.441 nan 8.370 nan 0.000 0.485 460 R N 2.953 123.250 120.500 -0.337 0.000 2.105 460 R HA -0.121 4.219 4.340 0.000 0.000 0.239 460 R C 2.011 178.172 176.300 -0.232 0.000 1.135 460 R CA 0.769 56.666 56.100 -0.340 0.000 0.967 460 R CB 0.166 30.137 30.300 -0.548 0.000 0.861 460 R HN 0.391 nan 8.270 nan 0.000 0.442 461 R N 0.777 121.135 120.500 -0.238 0.000 2.096 461 R HA -0.083 4.257 4.340 0.000 0.000 0.229 461 R C 0.905 177.106 176.300 -0.164 0.000 1.134 461 R CA 1.059 57.053 56.100 -0.175 0.000 0.917 461 R CB -0.958 29.221 30.300 -0.203 0.000 0.832 461 R HN 0.106 nan 8.270 nan 0.000 0.430 462 N N 1.568 120.127 118.700 -0.234 0.000 2.817 462 N HA 0.110 4.850 4.740 0.000 0.000 0.234 462 N C -1.992 173.390 175.510 -0.215 0.000 1.066 462 N CA -2.150 50.785 53.050 -0.191 0.000 0.926 462 N CB 1.115 39.475 38.487 -0.211 0.000 1.176 462 N HN -0.065 nan 8.380 nan 0.000 0.506 463 P HA -0.067 nan 4.420 nan 0.000 0.228 463 P C 0.730 177.713 177.300 -0.530 0.000 1.151 463 P CA 0.520 63.501 63.100 -0.199 0.000 0.770 463 P CB 0.304 32.026 31.700 0.036 0.000 0.786 464 A N -0.372 122.143 122.820 -0.509 0.000 2.119 464 A HA 0.035 4.355 4.320 0.000 0.000 0.217 464 A C 1.362 178.654 177.584 -0.487 0.000 1.153 464 A CA 0.526 52.064 52.037 -0.832 0.000 0.692 464 A CB -0.791 18.039 19.000 -0.283 0.000 0.799 464 A HN 0.189 nan 8.150 nan 0.000 0.458 465 L N 0.068 121.086 121.223 -0.342 0.000 2.322 465 L HA 0.539 4.879 4.340 0.000 0.000 0.279 465 L C -0.601 176.108 176.870 -0.268 0.000 1.036 465 L CA -0.422 54.268 54.840 -0.250 0.000 0.807 465 L CB 1.553 43.428 42.059 -0.305 0.000 1.226 465 L HN 0.099 nan 8.230 nan 0.000 0.433 466 I N 2.630 123.085 120.570 -0.192 0.000 2.465 466 I HA 0.457 4.627 4.170 0.000 0.000 0.291 466 I C -0.334 175.675 176.117 -0.180 0.000 1.014 466 I CA -0.530 60.656 61.300 -0.189 0.000 1.093 466 I CB 1.860 39.741 38.000 -0.199 0.000 1.267 466 I HN 0.593 nan 8.210 nan 0.000 0.431 467 R N 4.177 124.567 120.500 -0.184 0.000 2.803 467 R HA 0.588 4.928 4.340 0.000 0.000 0.276 467 R C -1.037 175.276 176.300 0.021 0.000 0.978 467 R CA -1.081 54.899 56.100 -0.199 0.000 0.939 467 R CB 2.389 32.393 30.300 -0.494 0.000 1.179 467 R HN 0.261 nan 8.270 nan 0.000 0.472 468 V N 2.044 121.896 119.914 -0.102 0.000 2.584 468 V HA 0.137 4.257 4.120 0.000 0.000 0.303 468 V C 0.353 176.572 176.094 0.208 0.000 1.035 468 V CA 0.689 62.985 62.300 -0.007 0.000 1.172 468 V CB 0.448 31.999 31.823 -0.454 0.000 0.896 468 V HN 0.914 nan 8.190 nan 0.000 0.486 469 A N 4.703 127.719 122.820 0.325 0.000 2.527 469 A HA 0.905 5.225 4.320 0.000 0.000 0.293 469 A C -0.465 177.246 177.584 0.212 0.000 1.117 469 A CA -0.585 51.571 52.037 0.198 0.000 0.723 469 A CB 2.127 21.167 19.000 0.067 0.000 1.313 469 A HN 0.687 nan 8.150 nan 0.000 0.411 470 S N -0.584 115.172 115.700 0.093 0.000 2.548 470 S HA 0.548 5.018 4.470 0.000 0.000 0.286 470 S C -0.732 173.842 174.600 -0.043 0.000 1.098 470 S CA -0.535 57.733 58.200 0.113 0.000 0.930 470 S CB 1.768 65.094 63.200 0.211 0.000 1.070 470 S HN 0.728 nan 8.310 nan 0.000 0.480 471 V N 2.933 122.818 119.914 -0.048 0.000 2.415 471 V HA 0.143 4.264 4.120 0.000 0.000 0.267 471 V C 1.267 177.287 176.094 -0.122 0.000 1.042 471 V CA 0.211 62.419 62.300 -0.153 0.000 1.000 471 V CB 0.711 32.474 31.823 -0.101 0.000 1.015 471 V HN 0.983 nan 8.190 nan 0.000 0.478 472 E N 3.540 123.612 120.200 -0.214 0.000 2.190 472 E HA 0.040 4.390 4.350 0.000 0.000 0.191 472 E C 0.327 176.816 176.600 -0.185 0.000 0.978 472 E CA 0.766 57.062 56.400 -0.174 0.000 0.839 472 E CB 0.357 29.936 29.700 -0.203 0.000 0.787 472 E HN 0.803 nan 8.360 nan 0.000 0.473 473 D N -1.380 118.850 120.400 -0.283 0.000 2.653 473 D HA 0.291 4.931 4.640 0.000 0.000 0.258 473 D C -1.650 174.581 176.300 -0.114 0.000 1.252 473 D CA -0.280 53.621 54.000 -0.164 0.000 0.777 473 D CB 1.903 42.626 40.800 -0.130 0.000 1.339 473 D HN -0.052 nan 8.370 nan 0.000 0.422 474 V N -1.370 118.652 119.914 0.179 0.000 2.876 474 V HA 0.877 4.997 4.120 0.000 0.000 0.312 474 V C -0.316 176.034 176.094 0.427 0.000 1.085 474 V CA -0.592 61.900 62.300 0.320 0.000 0.945 474 V CB 1.879 33.867 31.823 0.276 0.000 1.017 474 V HN 0.572 nan 8.190 nan 0.000 0.428 475 E N 1.210 121.667 120.200 0.429 0.000 2.412 475 E HA 0.388 4.738 4.350 0.000 0.000 0.255 475 E C -0.267 176.374 176.600 0.068 0.000 0.933 475 E CA -0.753 55.740 56.400 0.154 0.000 0.823 475 E CB 1.516 31.218 29.700 0.004 0.000 1.352 475 E HN 0.756 nan 8.360 nan 0.000 0.406 476 D N 0.060 120.393 120.400 -0.113 0.000 2.104 476 D HA -0.126 4.514 4.640 0.000 0.000 0.194 476 D C 0.866 176.846 176.300 -0.534 0.000 0.994 476 D CA 1.698 55.444 54.000 -0.422 0.000 0.830 476 D CB 0.052 40.528 40.800 -0.540 0.000 0.959 476 D HN 0.362 nan 8.370 nan 0.000 0.452 477 H N -2.023 117.124 119.070 0.128 0.000 3.078 477 H HA 0.404 4.960 4.556 0.000 0.000 0.263 477 H C -0.104 175.416 175.328 0.320 0.000 1.177 477 H CA -0.276 55.922 56.048 0.250 0.000 1.128 477 H CB 0.891 30.701 29.762 0.079 0.000 1.623 477 H HN -0.157 nan 8.280 nan 0.000 0.592 478 R N 1.113 121.856 120.500 0.404 0.000 2.854 478 R HA 0.607 4.947 4.340 0.000 0.000 0.271 478 R C -0.917 175.567 176.300 0.306 0.000 0.994 478 R CA -1.091 55.195 56.100 0.310 0.000 0.945 478 R CB 2.559 33.067 30.300 0.346 0.000 1.194 478 R HN 0.119 nan 8.270 nan 0.000 0.476 479 I N -2.389 118.206 120.570 0.041 0.000 2.689 479 I HA 0.550 4.720 4.170 0.000 0.000 0.299 479 I C -0.927 174.890 176.117 -0.500 0.000 1.059 479 I CA -0.993 60.161 61.300 -0.243 0.000 1.055 479 I CB 2.307 39.938 38.000 -0.615 0.000 1.243 479 I HN 0.370 nan 8.210 nan 0.000 0.425 480 K N 5.645 125.450 120.400 -0.992 0.000 2.234 480 K HA 0.494 4.814 4.320 0.000 0.000 0.277 480 K C -1.022 175.043 176.600 -0.892 0.000 1.038 480 K CA -0.694 54.790 56.287 -1.338 0.000 0.888 480 K CB 1.049 32.366 32.500 -1.972 0.000 1.091 480 K HN 0.559 nan 8.250 nan 0.000 0.467 481 I N 4.110 124.049 120.570 -1.051 0.000 2.385 481 I HA 0.137 4.307 4.170 0.000 0.000 0.294 481 I C -0.105 175.533 176.117 -0.799 0.000 0.988 481 I CA -0.504 60.198 61.300 -0.998 0.000 1.265 481 I CB 1.001 38.091 38.000 -1.517 0.000 1.388 481 I HN 0.704 nan 8.210 nan 0.000 0.480 482 H N 6.232 124.944 119.070 -0.597 0.000 2.505 482 H HA 0.472 5.028 4.556 0.000 0.000 0.338 482 H C -1.374 173.738 175.328 -0.359 0.000 1.057 482 H CA -0.542 55.255 56.048 -0.418 0.000 1.202 482 H CB 0.957 30.585 29.762 -0.222 0.000 1.466 482 H HN 0.224 nan 8.280 nan 0.000 0.499 483 F N 3.256 122.853 119.950 -0.588 0.000 2.438 483 F HA 0.153 4.680 4.527 0.000 0.000 0.360 483 F C 0.323 175.802 175.800 -0.535 0.000 1.118 483 F CA -0.642 57.101 58.000 -0.428 0.000 1.164 483 F CB 0.109 38.897 39.000 -0.354 0.000 1.131 483 F HN 0.584 nan 8.300 nan 0.000 0.527 484 D N 2.217 122.585 120.400 -0.054 0.000 2.531 484 D HA 0.329 4.969 4.640 0.000 0.000 0.239 484 D C 1.222 177.607 176.300 0.141 0.000 1.144 484 D CA 1.659 55.726 54.000 0.113 0.000 0.869 484 D CB 0.602 41.529 40.800 0.212 0.000 1.160 484 D HN 0.821 nan 8.370 nan 0.000 0.484 485 G N 1.181 110.068 108.800 0.145 0.000 2.241 485 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 485 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 485 G C -0.101 174.721 174.900 -0.130 0.000 0.998 485 G CA -0.327 44.755 45.100 -0.030 0.000 0.621 485 G HN 0.437 nan 8.290 nan 0.000 0.519 486 W N 1.061 122.369 121.300 0.012 0.000 2.509 486 W HA 0.731 5.391 4.660 0.000 0.000 0.351 486 W C 0.967 177.601 176.519 0.192 0.000 1.107 486 W CA -0.173 57.228 57.345 0.093 0.000 1.264 486 W CB 1.192 30.685 29.460 0.055 0.000 1.312 486 W HN 0.271 nan 8.180 nan 0.000 0.608 487 S N 0.484 116.510 115.700 0.544 0.000 2.558 487 S HA -0.116 4.354 4.470 0.000 0.000 0.287 487 S C 0.817 175.606 174.600 0.315 0.000 1.321 487 S CA 0.171 58.578 58.200 0.344 0.000 1.048 487 S CB 0.301 63.608 63.200 0.179 0.000 0.844 487 S HN 0.558 nan 8.310 nan 0.000 0.512 488 H N 2.937 122.163 119.070 0.261 0.000 2.546 488 H HA 0.117 4.673 4.556 0.000 0.000 0.277 488 H C 2.066 177.459 175.328 0.110 0.000 1.004 488 H CA 1.096 57.272 56.048 0.213 0.000 1.231 488 H CB -0.358 29.448 29.762 0.073 0.000 1.382 488 H HN 0.762 nan 8.280 nan 0.000 0.580 489 G N -0.191 108.669 108.800 0.099 0.000 2.462 489 G HA2 -0.298 3.662 3.960 0.000 0.000 0.220 489 G HA3 -0.298 3.662 3.960 0.000 0.000 0.220 489 G C 0.778 175.634 174.900 -0.073 0.000 1.121 489 G CA 0.751 45.815 45.100 -0.060 0.000 0.758 489 G HN 0.429 nan 8.290 nan 0.000 0.559 490 Y N 1.134 121.520 120.300 0.145 0.000 2.546 490 Y HA 0.166 4.716 4.550 0.000 0.000 0.287 490 Y C 0.714 176.709 175.900 0.159 0.000 1.158 490 Y CA -0.818 57.364 58.100 0.137 0.000 1.307 490 Y CB -0.111 38.437 38.460 0.147 0.000 1.036 490 Y HN 0.048 nan 8.280 nan 0.000 0.532 491 D N 1.013 121.544 120.400 0.218 0.000 2.423 491 D HA 0.184 4.824 4.640 0.000 0.000 0.238 491 D C -0.388 175.966 176.300 0.091 0.000 1.142 491 D CA 0.662 54.688 54.000 0.044 0.000 0.884 491 D CB 0.338 41.139 40.800 0.002 0.000 1.199 491 D HN 0.163 nan 8.370 nan 0.000 0.438 492 F N -1.698 118.107 119.950 -0.242 0.000 2.628 492 F HA 0.511 5.038 4.527 0.000 0.000 0.309 492 F C -1.452 174.181 175.800 -0.278 0.000 1.108 492 F CA -1.575 56.321 58.000 -0.173 0.000 0.971 492 F CB 0.497 39.434 39.000 -0.105 0.000 1.279 492 F HN 0.157 nan 8.300 nan 0.000 0.441 493 W N 4.384 125.656 121.300 -0.046 0.000 2.218 493 W HA 0.635 5.295 4.660 0.000 0.000 0.326 493 W C -0.369 176.133 176.519 -0.028 0.000 1.276 493 W CA -0.290 56.994 57.345 -0.100 0.000 1.210 493 W CB 1.155 30.595 29.460 -0.034 0.000 1.143 493 W HN 0.653 nan 8.180 nan 0.000 0.563 494 I N 2.276 122.921 120.570 0.125 0.000 2.752 494 I HA 0.151 4.321 4.170 0.000 0.000 0.295 494 I C -0.837 175.321 176.117 0.067 0.000 1.219 494 I CA -0.902 60.436 61.300 0.064 0.000 1.030 494 I CB 1.509 39.477 38.000 -0.053 0.000 1.259 494 I HN 0.275 nan 8.210 nan 0.000 0.423 495 D N 4.700 125.169 120.400 0.115 0.000 2.443 495 D HA 0.204 4.844 4.640 0.000 0.000 0.239 495 D C 1.009 177.343 176.300 0.057 0.000 1.136 495 D CA 0.773 54.856 54.000 0.137 0.000 0.879 495 D CB 1.459 42.362 40.800 0.171 0.000 1.195 495 D HN 0.593 nan 8.370 nan 0.000 0.443 496 A N 2.674 125.514 122.820 0.032 0.000 2.121 496 A HA -0.155 4.165 4.320 0.000 0.000 0.218 496 A C 1.454 179.056 177.584 0.030 0.000 1.154 496 A CA 1.256 53.236 52.037 -0.094 0.000 0.679 496 A CB -0.184 18.782 19.000 -0.057 0.000 0.795 496 A HN 0.693 nan 8.150 nan 0.000 0.458 497 D N -1.806 118.653 120.400 0.097 0.000 2.340 497 D HA -0.040 4.600 4.640 0.000 0.000 0.217 497 D C 0.540 176.883 176.300 0.072 0.000 1.081 497 D CA -0.351 53.707 54.000 0.096 0.000 0.842 497 D CB -0.812 40.046 40.800 0.096 0.000 0.934 497 D HN 0.464 nan 8.370 nan 0.000 0.511 498 H N 2.096 121.157 119.070 -0.015 0.000 2.928 498 H HA 0.043 4.599 4.556 0.000 0.000 0.338 498 H C -1.454 173.827 175.328 -0.078 0.000 1.047 498 H CA -0.822 55.206 56.048 -0.033 0.000 1.435 498 H CB 1.617 31.359 29.762 -0.034 0.000 1.428 498 H HN -0.070 nan 8.280 nan 0.000 0.590 499 P HA -0.062 nan 4.420 nan 0.000 0.234 499 P C 0.088 177.340 177.300 -0.079 0.000 1.167 499 P CA 0.755 63.806 63.100 -0.083 0.000 0.763 499 P CB 0.434 32.074 31.700 -0.099 0.000 0.835 500 D N 0.274 120.795 120.400 0.201 0.000 2.427 500 D HA 0.176 4.816 4.640 0.000 0.000 0.224 500 D C 0.827 176.951 176.300 -0.293 0.000 1.157 500 D CA 0.018 53.994 54.000 -0.041 0.000 0.828 500 D CB 0.098 40.966 40.800 0.113 0.000 0.974 500 D HN 0.375 nan 8.370 nan 0.000 0.498 501 I N -2.631 117.639 120.570 -0.499 0.000 2.646 501 I HA 0.539 4.709 4.170 0.000 0.000 0.299 501 I C -0.704 174.962 176.117 -0.752 0.000 1.036 501 I CA -0.686 60.356 61.300 -0.430 0.000 1.074 501 I CB 2.468 40.386 38.000 -0.138 0.000 1.258 501 I HN -0.239 nan 8.210 nan 0.000 0.430 502 H N 2.350 121.306 119.070 -0.191 0.000 3.012 502 H HA 0.467 5.023 4.556 0.000 0.000 0.367 502 H C -2.806 172.100 175.328 -0.702 0.000 1.211 502 H CA -1.631 54.035 56.048 -0.635 0.000 1.139 502 H CB 2.366 31.539 29.762 -0.983 0.000 1.838 502 H HN 0.399 nan 8.280 nan 0.000 0.550 503 P HA 0.096 nan 4.420 nan 0.000 0.272 503 P C -0.308 176.856 177.300 -0.226 0.000 1.230 503 P CA -0.332 62.358 63.100 -0.684 0.000 0.788 503 P CB 0.335 31.672 31.700 -0.606 0.000 0.949 504 A N 1.873 124.503 122.820 -0.316 0.000 2.603 504 A HA 0.333 4.653 4.320 0.000 0.000 0.235 504 A C 1.561 178.989 177.584 -0.261 0.000 1.035 504 A CA 1.134 52.810 52.037 -0.601 0.000 0.755 504 A CB -1.629 16.477 19.000 -1.490 0.000 0.954 504 A HN 0.901 nan 8.150 nan 0.000 0.511 505 G N 1.027 109.849 108.800 0.036 0.000 2.232 505 G HA2 -0.334 3.626 3.960 0.000 0.000 0.226 505 G HA3 -0.334 3.626 3.960 0.000 0.000 0.226 505 G C 0.880 175.877 174.900 0.162 0.000 0.996 505 G CA 0.948 46.133 45.100 0.141 0.000 0.626 505 G HN 1.293 nan 8.290 nan 0.000 0.509 506 W N 0.877 122.158 121.300 -0.032 0.000 2.355 506 W HA -0.044 4.616 4.660 0.000 0.000 0.309 506 W C 2.610 179.085 176.519 -0.073 0.000 1.206 506 W CA 2.661 59.943 57.345 -0.106 0.000 1.284 506 W CB -0.611 28.743 29.460 -0.177 0.000 1.145 506 W HN 0.351 nan 8.180 nan 0.000 0.502 507 C N -0.714 118.729 119.300 0.239 0.000 2.413 507 C HA -0.215 4.245 4.460 0.000 0.000 0.277 507 C C 3.111 178.106 174.990 0.009 0.000 1.228 507 C CA 1.817 60.899 59.018 0.108 0.000 1.731 507 C CB -1.530 26.342 27.740 0.220 0.000 2.042 507 C HN 0.495 nan 8.230 nan 0.000 0.468 508 S N 0.102 115.853 115.700 0.086 0.000 2.359 508 S HA -0.221 4.249 4.470 0.000 0.000 0.223 508 S C 1.791 176.371 174.600 -0.033 0.000 1.039 508 S CA 1.760 59.995 58.200 0.059 0.000 1.042 508 S CB -0.245 63.034 63.200 0.132 0.000 0.915 508 S HN 0.656 nan 8.310 nan 0.000 0.439 509 K N 0.030 120.378 120.400 -0.087 0.000 2.365 509 K HA -0.002 4.318 4.320 0.000 0.000 0.199 509 K C 1.737 178.187 176.600 -0.251 0.000 1.045 509 K CA 1.442 57.639 56.287 -0.150 0.000 0.962 509 K CB -0.045 32.359 32.500 -0.159 0.000 0.759 509 K HN 0.643 nan 8.250 nan 0.000 0.469 510 T N -4.219 110.123 114.554 -0.354 0.000 3.044 510 T HA 0.233 4.583 4.350 0.000 0.000 0.260 510 T C 1.134 175.702 174.700 -0.219 0.000 1.019 510 T CA 0.134 61.982 62.100 -0.420 0.000 0.921 510 T CB 0.886 69.242 68.868 -0.853 0.000 1.053 510 T HN 0.199 nan 8.240 nan 0.000 0.533 511 G N 1.532 110.249 108.800 -0.139 0.000 2.160 511 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 511 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 511 G C -0.205 174.672 174.900 -0.038 0.000 1.022 511 G CA 0.044 45.103 45.100 -0.068 0.000 0.741 511 G HN 0.823 nan 8.290 nan 0.000 0.508 512 H N 0.748 119.746 119.070 -0.121 0.000 2.458 512 H HA 0.476 5.032 4.556 0.000 0.000 0.330 512 H C -2.298 173.001 175.328 -0.048 0.000 1.111 512 H CA -1.638 54.365 56.048 -0.075 0.000 1.245 512 H CB 1.762 31.488 29.762 -0.060 0.000 1.456 512 H HN 0.067 nan 8.280 nan 0.000 0.488 513 P HA -0.033 nan 4.420 nan 0.000 0.265 513 P C -0.757 176.627 177.300 0.140 0.000 1.193 513 P CA -0.221 62.894 63.100 0.026 0.000 0.765 513 P CB 0.469 32.117 31.700 -0.088 0.000 0.823 514 L N 3.828 125.065 121.223 0.023 0.000 2.296 514 L HA 0.300 4.640 4.340 0.000 0.000 0.286 514 L C -0.408 176.333 176.870 -0.215 0.000 1.023 514 L CA -0.352 54.453 54.840 -0.058 0.000 0.812 514 L CB 1.030 43.063 42.059 -0.044 0.000 1.223 514 L HN 0.219 nan 8.230 nan 0.000 0.421 515 Q N 6.831 126.485 119.800 -0.242 0.000 2.295 515 Q HA 0.371 4.711 4.340 0.000 0.000 0.259 515 Q C -2.276 173.424 176.000 -0.499 0.000 0.976 515 Q CA -1.771 53.850 55.803 -0.304 0.000 0.923 515 Q CB 0.785 29.377 28.738 -0.245 0.000 1.185 515 Q HN 0.487 nan 8.270 nan 0.000 0.410 516 P HA 0.266 nan 4.420 nan 0.000 0.276 516 P C -2.491 174.452 177.300 -0.594 0.000 1.261 516 P CA -1.681 60.786 63.100 -1.056 0.000 0.800 516 P CB -0.367 30.607 31.700 -1.210 0.000 1.066 517 P HA -0.033 nan 4.420 nan 0.000 0.265 517 P C -1.109 176.047 177.300 -0.240 0.000 1.187 517 P CA 0.092 63.029 63.100 -0.272 0.000 0.766 517 P CB 0.171 31.745 31.700 -0.210 0.000 0.820 518 L N 0.000 121.039 121.223 -0.307 0.000 2.949 518 L HA 0.000 4.340 4.340 0.000 0.000 0.249 518 L CA 0.000 54.542 54.840 -0.497 0.000 0.813 518 L CB 0.000 41.331 42.059 -1.213 0.000 0.961 518 L HN 0.000 nan 8.230 nan 0.000 0.502