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 2rhy_1_A DATA FIRST_RESID 205 DATA SEQUENCE SWSWESYLEE QKAITAPVSL FQDSQAVTHN KNGFKLGMKL EGIDPQHPSM DATA SEQUENCE YFILTVAEVC GYRLRLHFDG YSEXHDFWVN ANSPDIHPAG WFEKTGHKLQ DATA SEQUENCE PPKGYKEEEF SWSQYLRSTR AQAAPKHLFV SQSHSPPPLG FQVGMKLEAV DATA SEQUENCE DRMNPSLVCV ASVTDVVDSR FLVHFDNWDD TYDYWCDPSS PYIHPVGWCQ DATA SEQUENCE KQGKPLTPPQ DYPDPDNFXW EKYLEETGAS AVPTWAFKVR PPHSFLVNMK DATA SEQUENCE LEAVDRRNPA LIRVASVEDV EDHRIKIHFD GWSHGYDFWI DADHPDIHPA DATA SEQUENCE GWCSKTGHPL QPPLG 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 205 S HA 0.000 nan 4.470 nan 0.000 0.327 205 S C 0.000 174.661 174.600 0.102 0.000 1.055 205 S CA 0.000 58.246 58.200 0.077 0.000 1.107 205 S CB 0.000 63.246 63.200 0.077 0.000 0.593 206 W N 2.629 123.897 121.300 -0.054 0.000 2.223 206 W HA 0.503 5.163 4.660 -0.001 0.000 0.334 206 W C 0.303 176.782 176.519 -0.068 0.000 1.334 206 W CA 0.742 58.035 57.345 -0.087 0.000 1.246 206 W CB 0.589 29.953 29.460 -0.161 0.000 1.184 206 W HN 0.509 nan 8.180 nan 0.000 0.563 207 S N 5.484 120.732 115.700 -0.753 0.000 2.502 207 S HA 0.236 4.706 4.470 -0.001 0.000 0.304 207 S C 0.230 174.230 174.600 -1.000 0.000 1.097 207 S CA -0.778 57.074 58.200 -0.580 0.000 1.045 207 S CB 0.388 63.417 63.200 -0.285 0.000 1.019 207 S HN 0.707 nan 8.310 nan 0.000 0.481 208 W N 2.889 123.862 121.300 -0.545 0.000 2.358 208 W HA -0.055 4.605 4.660 -0.000 0.000 0.303 208 W C 2.312 178.728 176.519 -0.172 0.000 1.208 208 W CA 1.401 58.566 57.345 -0.299 0.000 1.274 208 W CB -0.007 29.496 29.460 0.072 0.000 1.138 208 W HN 0.890 nan 8.180 nan 0.000 0.515 209 E N -0.166 120.104 120.200 0.116 0.000 2.049 209 E HA -0.244 4.105 4.350 -0.001 0.000 0.198 209 E C 2.111 178.707 176.600 -0.006 0.000 1.007 209 E CA 2.057 58.494 56.400 0.061 0.000 0.809 209 E CB -0.316 29.401 29.700 0.028 0.000 0.749 209 E HN 0.081 nan 8.360 nan 0.000 0.450 210 S N -0.332 115.304 115.700 -0.106 0.000 2.368 210 S HA -0.176 4.294 4.470 -0.001 0.000 0.225 210 S C 1.618 176.172 174.600 -0.077 0.000 1.030 210 S CA 1.140 59.272 58.200 -0.114 0.000 0.999 210 S CB -0.483 62.607 63.200 -0.183 0.000 0.844 210 S HN 0.405 nan 8.310 nan 0.000 0.459 211 Y N 2.334 122.447 120.300 -0.312 0.000 2.145 211 Y HA -0.062 4.487 4.550 -0.001 0.000 0.286 211 Y C 1.901 177.821 175.900 0.033 0.000 1.145 211 Y CA 1.062 59.063 58.100 -0.165 0.000 1.148 211 Y CB -0.579 37.729 38.460 -0.253 0.000 0.981 211 Y HN 0.146 nan 8.280 nan 0.000 0.507 212 L N -0.307 120.969 121.223 0.087 0.000 2.083 212 L HA -0.212 4.127 4.340 -0.001 0.000 0.209 212 L C 2.481 179.332 176.870 -0.032 0.000 1.083 212 L CA 1.438 56.304 54.840 0.043 0.000 0.752 212 L CB -0.557 41.588 42.059 0.143 0.000 0.899 212 L HN 0.203 nan 8.230 nan 0.000 0.433 213 E N 0.111 120.299 120.200 -0.021 0.000 2.031 213 E HA -0.275 4.074 4.350 -0.001 0.000 0.193 213 E C 1.959 178.529 176.600 -0.049 0.000 0.994 213 E CA 1.341 57.725 56.400 -0.026 0.000 0.800 213 E CB -0.246 29.442 29.700 -0.019 0.000 0.752 213 E HN 0.517 nan 8.360 nan 0.000 0.447 214 E N 0.523 120.683 120.200 -0.067 0.000 2.085 214 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 214 E C 1.706 178.243 176.600 -0.106 0.000 0.994 214 E CA 1.086 57.446 56.400 -0.068 0.000 0.801 214 E CB 0.180 29.856 29.700 -0.040 0.000 0.743 214 E HN 0.118 nan 8.360 nan 0.000 0.453 215 Q N -0.089 119.586 119.800 -0.207 0.000 2.425 215 Q HA 0.015 4.355 4.340 -0.001 0.000 0.204 215 Q C -0.089 175.852 176.000 -0.099 0.000 0.933 215 Q CA 0.255 55.938 55.803 -0.201 0.000 0.939 215 Q CB 0.610 29.104 28.738 -0.407 0.000 1.044 215 Q HN 0.138 nan 8.270 nan 0.000 0.513 216 K N -0.294 120.064 120.400 -0.070 0.000 3.244 216 K HA -0.173 4.146 4.320 -0.001 0.000 0.270 216 K C -0.370 176.222 176.600 -0.013 0.000 1.016 216 K CA 0.889 57.159 56.287 -0.028 0.000 0.754 216 K CB -2.353 30.136 32.500 -0.018 0.000 1.326 216 K HN 0.322 nan 8.250 nan 0.000 0.465 217 A N 0.318 123.133 122.820 -0.009 0.000 2.387 217 A HA 0.928 5.248 4.320 -0.001 0.000 0.298 217 A C 0.213 177.836 177.584 0.065 0.000 1.165 217 A CA -0.776 51.281 52.037 0.034 0.000 0.814 217 A CB 1.293 20.322 19.000 0.047 0.000 1.357 217 A HN 0.446 nan 8.150 nan 0.000 0.443 218 I N -2.062 118.558 120.570 0.084 0.000 2.892 218 I HA 0.788 4.958 4.170 -0.001 0.000 0.306 218 I C -0.025 176.146 176.117 0.091 0.000 1.078 218 I CA -0.639 60.705 61.300 0.073 0.000 1.032 218 I CB 2.311 40.340 38.000 0.047 0.000 1.229 218 I HN 0.676 nan 8.210 nan 0.000 0.435 219 T N 1.101 115.680 114.554 0.042 0.000 2.927 219 T HA 0.743 5.093 4.350 -0.001 0.000 0.281 219 T C 0.178 174.906 174.700 0.047 0.000 0.998 219 T CA -0.664 61.436 62.100 0.001 0.000 1.019 219 T CB 1.507 70.282 68.868 -0.155 0.000 1.061 219 T HN 0.927 nan 8.240 nan 0.000 0.518 220 A N 2.635 125.525 122.820 0.117 0.000 2.404 220 A HA 0.569 4.889 4.320 -0.001 0.000 0.273 220 A C -2.317 175.358 177.584 0.153 0.000 1.144 220 A CA -1.505 50.620 52.037 0.147 0.000 0.806 220 A CB -0.831 18.376 19.000 0.344 0.000 1.080 220 A HN 0.681 nan 8.150 nan 0.000 0.509 221 P HA 0.063 nan 4.420 nan 0.000 0.267 221 P C 1.148 178.543 177.300 0.158 0.000 1.200 221 P CA -0.309 62.818 63.100 0.044 0.000 0.772 221 P CB 0.579 32.268 31.700 -0.019 0.000 0.855 222 V N 2.023 122.014 119.914 0.127 0.000 2.469 222 V HA -0.261 3.858 4.120 -0.001 0.000 0.251 222 V C 2.248 178.468 176.094 0.211 0.000 1.064 222 V CA 2.651 65.053 62.300 0.170 0.000 1.066 222 V CB -1.436 30.413 31.823 0.042 0.000 0.667 222 V HN 0.744 nan 8.190 nan 0.000 0.461 223 S N 0.070 115.823 115.700 0.089 0.000 2.440 223 S HA -0.117 4.353 4.470 -0.001 0.000 0.238 223 S C 1.739 176.332 174.600 -0.013 0.000 1.010 223 S CA 1.369 59.594 58.200 0.040 0.000 0.972 223 S CB -0.608 62.592 63.200 0.001 0.000 0.774 223 S HN 0.596 nan 8.310 nan 0.000 0.501 224 L N -0.685 120.470 121.223 -0.113 0.000 2.492 224 L HA 0.312 4.651 4.340 -0.001 0.000 0.223 224 L C 0.189 176.831 176.870 -0.380 0.000 1.132 224 L CA 0.097 54.673 54.840 -0.440 0.000 0.850 224 L CB -0.338 41.067 42.059 -1.090 0.000 0.966 224 L HN 0.245 nan 8.230 nan 0.000 0.454 225 F N -0.494 119.425 119.950 -0.051 0.000 2.403 225 F HA 0.307 4.834 4.527 -0.001 0.000 0.326 225 F C 0.847 176.681 175.800 0.056 0.000 1.081 225 F CA -0.961 57.083 58.000 0.072 0.000 1.041 225 F CB 0.622 39.669 39.000 0.078 0.000 1.234 225 F HN -0.144 nan 8.300 nan 0.000 0.503 226 Q N 1.327 121.286 119.800 0.264 0.000 2.394 226 Q HA 0.029 4.369 4.340 -0.001 0.000 0.248 226 Q C 0.660 176.762 176.000 0.169 0.000 0.992 226 Q CA 0.024 55.929 55.803 0.170 0.000 0.888 226 Q CB 0.624 29.443 28.738 0.135 0.000 1.257 226 Q HN 0.627 nan 8.270 nan 0.000 0.462 227 D N 0.675 121.150 120.400 0.126 0.000 2.149 227 D HA -0.153 4.487 4.640 -0.001 0.000 0.198 227 D C 1.633 177.999 176.300 0.110 0.000 0.990 227 D CA 1.849 55.912 54.000 0.105 0.000 0.839 227 D CB 0.090 40.943 40.800 0.087 0.000 0.948 227 D HN 0.609 nan 8.370 nan 0.000 0.460 228 S N 0.356 116.130 115.700 0.124 0.000 2.423 228 S HA -0.171 4.298 4.470 -0.001 0.000 0.231 228 S C 1.863 176.576 174.600 0.189 0.000 1.014 228 S CA 0.752 59.041 58.200 0.147 0.000 0.965 228 S CB -0.309 62.968 63.200 0.129 0.000 0.785 228 S HN 0.302 nan 8.310 nan 0.000 0.495 229 Q N 0.664 120.562 119.800 0.164 0.000 2.245 229 Q HA 0.278 4.618 4.340 -0.001 0.000 0.201 229 Q C 2.325 178.413 176.000 0.146 0.000 0.955 229 Q CA 1.061 56.950 55.803 0.142 0.000 0.870 229 Q CB -0.250 28.570 28.738 0.136 0.000 0.945 229 Q HN 0.771 nan 8.270 nan 0.000 0.461 230 A N 0.345 123.234 122.820 0.115 0.000 2.044 230 A HA 0.086 4.405 4.320 -0.001 0.000 0.213 230 A C 0.983 178.629 177.584 0.103 0.000 1.169 230 A CA -0.213 51.860 52.037 0.060 0.000 0.724 230 A CB 0.117 19.122 19.000 0.009 0.000 0.840 230 A HN 0.198 nan 8.150 nan 0.000 0.463 231 V N 2.366 122.305 119.914 0.042 0.000 2.557 231 V HA 0.167 4.287 4.120 -0.001 0.000 0.301 231 V C 1.340 177.258 176.094 -0.292 0.000 1.026 231 V CA 1.633 63.825 62.300 -0.180 0.000 1.137 231 V CB 0.895 32.593 31.823 -0.209 0.000 0.917 231 V HN 0.657 nan 8.190 nan 0.000 0.484 232 T N 1.686 115.977 114.554 -0.440 0.000 2.975 232 T HA 0.104 4.454 4.350 -0.001 0.000 0.261 232 T C 1.124 175.578 174.700 -0.410 0.000 0.984 232 T CA 0.640 62.441 62.100 -0.498 0.000 0.911 232 T CB -0.248 68.404 68.868 -0.360 0.000 1.127 232 T HN 0.950 nan 8.240 nan 0.000 0.514 233 H N 0.774 119.710 119.070 -0.223 0.000 2.547 233 H HA 0.396 4.951 4.556 -0.001 0.000 0.266 233 H C 0.105 175.346 175.328 -0.145 0.000 0.988 233 H CA -0.876 55.077 56.048 -0.158 0.000 1.147 233 H CB -0.751 28.958 29.762 -0.088 0.000 1.365 233 H HN 0.186 nan 8.280 nan 0.000 0.589 234 N N 2.040 120.727 118.700 -0.022 0.000 2.514 234 N HA 0.052 4.791 4.740 -0.001 0.000 0.277 234 N C 0.008 175.563 175.510 0.075 0.000 1.126 234 N CA -0.286 52.805 53.050 0.068 0.000 0.978 234 N CB 1.348 39.891 38.487 0.093 0.000 1.106 234 N HN 0.264 nan 8.380 nan 0.000 0.461 235 K N 1.566 122.047 120.400 0.135 0.000 2.218 235 K HA 0.085 4.405 4.320 -0.001 0.000 0.276 235 K C -0.508 176.211 176.600 0.198 0.000 1.022 235 K CA -0.326 56.037 56.287 0.126 0.000 0.946 235 K CB 0.488 33.027 32.500 0.065 0.000 1.000 235 K HN 0.437 nan 8.250 nan 0.000 0.468 236 N N 2.506 121.313 118.700 0.178 0.000 2.469 236 N HA 0.160 4.900 4.740 -0.001 0.000 0.239 236 N C 0.401 175.913 175.510 0.004 0.000 1.053 236 N CA -0.046 53.070 53.050 0.111 0.000 0.937 236 N CB 0.904 39.462 38.487 0.118 0.000 1.163 236 N HN 0.706 nan 8.380 nan 0.000 0.509 237 G N 2.437 111.150 108.800 -0.145 0.000 2.985 237 G HA2 0.018 3.978 3.960 -0.001 0.000 0.209 237 G HA3 0.018 3.978 3.960 -0.001 0.000 0.209 237 G C 0.199 174.910 174.900 -0.314 0.000 1.165 237 G CA -0.193 44.768 45.100 -0.231 0.000 0.776 237 G HN 0.464 nan 8.290 nan 0.000 0.541 238 F N 1.467 121.320 119.950 -0.162 0.000 2.529 238 F HA 0.371 4.897 4.527 -0.001 0.000 0.365 238 F C 0.746 176.484 175.800 -0.104 0.000 1.102 238 F CA 0.082 57.984 58.000 -0.163 0.000 1.271 238 F CB 0.984 39.858 39.000 -0.210 0.000 1.120 238 F HN -0.232 nan 8.300 nan 0.000 0.579 239 K N 2.860 123.316 120.400 0.095 0.000 2.385 239 K HA 0.381 4.700 4.320 -0.001 0.000 0.248 239 K C -1.138 175.483 176.600 0.036 0.000 0.955 239 K CA -1.315 54.998 56.287 0.043 0.000 0.816 239 K CB 2.331 34.839 32.500 0.013 0.000 1.250 239 K HN 0.370 nan 8.250 nan 0.000 0.434 240 L N 1.602 122.829 121.223 0.007 0.000 2.640 240 L HA 0.010 4.349 4.340 -0.001 0.000 0.280 240 L C 1.316 178.189 176.870 0.004 0.000 1.229 240 L CA 2.380 57.213 54.840 -0.013 0.000 0.919 240 L CB -0.601 41.446 42.059 -0.020 0.000 1.168 240 L HN 1.027 nan 8.230 nan 0.000 0.496 241 G N 3.075 111.878 108.800 0.006 0.000 2.241 241 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.244 241 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.244 241 G C 0.553 175.495 174.900 0.070 0.000 0.998 241 G CA 0.222 45.341 45.100 0.031 0.000 0.621 241 G HN 0.541 nan 8.290 nan 0.000 0.519 242 M N 0.987 120.636 119.600 0.081 0.000 2.252 242 M HA 0.331 4.811 4.480 -0.001 0.000 0.333 242 M C 0.646 177.044 176.300 0.164 0.000 1.111 242 M CA 0.818 56.191 55.300 0.122 0.000 1.140 242 M CB 0.487 33.172 32.600 0.141 0.000 1.538 242 M HN 0.129 nan 8.290 nan 0.000 0.448 243 K N 3.289 123.819 120.400 0.217 0.000 2.208 243 K HA 0.860 5.180 4.320 -0.001 0.000 0.247 243 K C -0.871 175.898 176.600 0.282 0.000 0.953 243 K CA -0.725 55.756 56.287 0.323 0.000 0.837 243 K CB 1.792 34.627 32.500 0.559 0.000 1.131 243 K HN 0.615 nan 8.250 nan 0.000 0.431 244 L N -2.385 119.048 121.223 0.350 0.000 2.816 244 L HA 0.558 4.898 4.340 -0.001 0.000 0.262 244 L C -1.358 175.711 176.870 0.331 0.000 1.106 244 L CA -1.224 53.764 54.840 0.247 0.000 0.973 244 L CB 1.406 43.648 42.059 0.304 0.000 1.570 244 L HN 0.437 nan 8.230 nan 0.000 0.379 245 E N -0.814 119.505 120.200 0.198 0.000 2.227 245 E HA 0.781 5.130 4.350 -0.001 0.000 0.268 245 E C -0.826 175.838 176.600 0.106 0.000 0.907 245 E CA -0.829 55.707 56.400 0.226 0.000 0.786 245 E CB 2.316 32.201 29.700 0.309 0.000 1.191 245 E HN 0.954 nan 8.360 nan 0.000 0.411 246 G N 1.111 110.016 108.800 0.175 0.000 2.601 246 G HA2 0.431 4.390 3.960 -0.001 0.000 0.291 246 G HA3 0.431 4.390 3.960 -0.001 0.000 0.291 246 G C -0.904 174.111 174.900 0.193 0.000 1.456 246 G CA -0.945 44.216 45.100 0.102 0.000 0.804 246 G HN 0.569 nan 8.290 nan 0.000 0.499 247 I N -1.268 119.333 120.570 0.052 0.000 2.764 247 I HA 0.587 4.757 4.170 -0.001 0.000 0.294 247 I C -0.576 175.578 176.117 0.062 0.000 1.045 247 I CA -0.662 60.620 61.300 -0.030 0.000 1.340 247 I CB 1.475 39.396 38.000 -0.132 0.000 1.436 247 I HN 0.285 nan 8.210 nan 0.000 0.567 248 D N 5.265 125.765 120.400 0.168 0.000 2.316 248 D HA 0.296 4.936 4.640 -0.001 0.000 0.245 248 D C -1.842 174.417 176.300 -0.068 0.000 1.171 248 D CA -2.516 51.562 54.000 0.130 0.000 0.856 248 D CB 1.634 42.539 40.800 0.175 0.000 1.090 248 D HN 0.305 nan 8.370 nan 0.000 0.476 249 P HA -0.141 nan 4.420 nan 0.000 0.221 249 P C 0.998 178.193 177.300 -0.176 0.000 1.145 249 P CA 1.015 63.963 63.100 -0.252 0.000 0.795 249 P CB 0.252 31.698 31.700 -0.423 0.000 0.775 250 Q N -1.515 118.164 119.800 -0.202 0.000 2.354 250 Q HA -0.067 4.272 4.340 -0.001 0.000 0.203 250 Q C -0.115 175.570 176.000 -0.526 0.000 0.933 250 Q CA 0.786 56.402 55.803 -0.312 0.000 0.901 250 Q CB 0.125 28.698 28.738 -0.275 0.000 1.007 250 Q HN 0.359 nan 8.270 nan 0.000 0.495 251 H N -0.558 118.475 119.070 -0.062 0.000 2.429 251 H HA 0.166 4.722 4.556 -0.001 0.000 0.231 251 H C -2.036 173.316 175.328 0.040 0.000 1.416 251 H CA -1.555 54.492 56.048 -0.002 0.000 1.443 251 H CB 1.322 31.096 29.762 0.020 0.000 1.591 251 H HN 0.146 nan 8.280 nan 0.000 0.507 252 P HA -0.192 nan 4.420 nan 0.000 0.224 252 P C 1.191 178.618 177.300 0.212 0.000 1.142 252 P CA 1.222 64.440 63.100 0.198 0.000 0.778 252 P CB 0.424 32.265 31.700 0.234 0.000 0.764 253 S N -2.718 113.045 115.700 0.105 0.000 2.548 253 S HA 0.166 4.636 4.470 -0.001 0.000 0.215 253 S C 0.937 175.524 174.600 -0.022 0.000 0.976 253 S CA -0.285 57.956 58.200 0.067 0.000 0.908 253 S CB -0.495 62.739 63.200 0.057 0.000 0.781 253 S HN 0.028 nan 8.310 nan 0.000 0.519 254 M N 1.536 121.102 119.600 -0.055 0.000 2.404 254 M HA 0.486 4.966 4.480 -0.001 0.000 0.338 254 M C -1.539 174.607 176.300 -0.256 0.000 1.150 254 M CA -0.666 54.572 55.300 -0.102 0.000 1.016 254 M CB 1.559 34.185 32.600 0.044 0.000 1.672 254 M HN 0.125 nan 8.290 nan 0.000 0.448 255 Y N 1.468 121.775 120.300 0.011 0.000 2.377 255 Y HA 0.639 5.188 4.550 -0.001 0.000 0.339 255 Y C -0.821 174.935 175.900 -0.240 0.000 1.011 255 Y CA -0.429 57.700 58.100 0.048 0.000 1.093 255 Y CB 1.202 39.735 38.460 0.121 0.000 1.201 255 Y HN 0.466 nan 8.280 nan 0.000 0.455 256 F N 1.951 121.981 119.950 0.134 0.000 2.620 256 F HA 0.527 5.054 4.527 -0.000 0.000 0.320 256 F C -0.585 175.188 175.800 -0.045 0.000 1.069 256 F CA -1.242 56.775 58.000 0.027 0.000 0.953 256 F CB 1.272 40.387 39.000 0.192 0.000 1.322 256 F HN 0.129 nan 8.300 nan 0.000 0.479 257 I N 3.491 124.094 120.570 0.054 0.000 2.416 257 I HA 0.288 4.458 4.170 -0.001 0.000 0.288 257 I C -0.336 175.816 176.117 0.058 0.000 1.051 257 I CA -0.036 61.245 61.300 -0.033 0.000 1.375 257 I CB 0.218 37.995 38.000 -0.373 0.000 1.407 257 I HN 0.341 nan 8.210 nan 0.000 0.516 258 L N 5.721 127.001 121.223 0.095 0.000 2.354 258 L HA 0.587 4.927 4.340 -0.001 0.000 0.264 258 L C -0.040 176.876 176.870 0.076 0.000 1.008 258 L CA -0.534 54.292 54.840 -0.024 0.000 0.819 258 L CB 2.403 44.361 42.059 -0.168 0.000 1.339 258 L HN 0.465 nan 8.230 nan 0.000 0.420 259 T N 0.672 115.250 114.554 0.040 0.000 2.863 259 T HA 0.387 4.737 4.350 -0.001 0.000 0.285 259 T C -0.345 174.332 174.700 -0.038 0.000 1.009 259 T CA -0.486 61.661 62.100 0.077 0.000 0.989 259 T CB 2.231 71.190 68.868 0.153 0.000 1.004 259 T HN 0.179 nan 8.240 nan 0.000 0.455 260 V N 3.110 122.994 119.914 -0.051 0.000 2.446 260 V HA 0.299 4.419 4.120 -0.001 0.000 0.276 260 V C 1.173 177.188 176.094 -0.130 0.000 1.030 260 V CA 0.187 62.402 62.300 -0.142 0.000 1.033 260 V CB 0.357 32.131 31.823 -0.081 0.000 0.993 260 V HN 1.157 nan 8.190 nan 0.000 0.477 261 A N 4.448 127.143 122.820 -0.209 0.000 2.115 261 A HA 0.297 4.616 4.320 -0.001 0.000 0.211 261 A C 0.776 178.233 177.584 -0.212 0.000 1.169 261 A CA 0.332 52.252 52.037 -0.194 0.000 0.787 261 A CB 0.240 19.114 19.000 -0.210 0.000 0.858 261 A HN 0.767 nan 8.150 nan 0.000 0.474 262 E N -1.097 118.929 120.200 -0.290 0.000 2.375 262 E HA 0.509 4.859 4.350 -0.001 0.000 0.280 262 E C -2.147 174.330 176.600 -0.205 0.000 0.972 262 E CA -0.484 55.777 56.400 -0.232 0.000 0.782 262 E CB 2.202 31.739 29.700 -0.273 0.000 1.229 262 E HN -0.037 nan 8.360 nan 0.000 0.439 263 V N 2.402 122.285 119.914 -0.051 0.000 2.588 263 V HA 0.541 4.661 4.120 -0.001 0.000 0.304 263 V C -0.885 175.269 176.094 0.099 0.000 1.042 263 V CA -0.730 61.583 62.300 0.021 0.000 0.877 263 V CB 1.532 33.364 31.823 0.015 0.000 0.996 263 V HN 0.797 nan 8.190 nan 0.000 0.425 264 C N 4.803 124.210 119.300 0.179 0.000 2.620 264 C HA 0.719 5.178 4.460 -0.001 0.000 0.356 264 C C 0.918 175.967 174.990 0.098 0.000 1.082 264 C CA 0.489 59.552 59.018 0.074 0.000 1.293 264 C CB -0.206 27.533 27.740 -0.002 0.000 1.836 264 C HN 1.647 nan 8.230 nan 0.000 0.453 265 G N 4.609 113.431 108.800 0.036 0.000 2.583 265 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.292 265 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.292 265 G C 0.179 175.151 174.900 0.121 0.000 1.203 265 G CA 1.071 46.208 45.100 0.061 0.000 0.987 265 G HN 1.333 nan 8.290 nan 0.000 0.554 266 Y N 3.759 124.009 120.300 -0.084 0.000 2.495 266 Y HA 0.490 5.040 4.550 -0.001 0.000 0.293 266 Y C 1.543 177.518 175.900 0.125 0.000 1.186 266 Y CA 0.348 58.420 58.100 -0.046 0.000 1.266 266 Y CB -0.126 38.198 38.460 -0.228 0.000 1.101 266 Y HN 0.429 nan 8.280 nan 0.000 0.517 267 R N 0.404 121.023 120.500 0.197 0.000 2.919 267 R HA 0.784 5.124 4.340 -0.001 0.000 0.260 267 R C -1.456 174.975 176.300 0.218 0.000 1.067 267 R CA -1.086 55.164 56.100 0.249 0.000 1.003 267 R CB 1.984 32.566 30.300 0.469 0.000 1.192 267 R HN 0.146 nan 8.270 nan 0.000 0.488 268 L N -2.095 119.212 121.223 0.140 0.000 2.506 268 L HA 0.663 5.003 4.340 -0.001 0.000 0.257 268 L C -0.950 175.614 176.870 -0.511 0.000 0.964 268 L CA -1.200 53.538 54.840 -0.169 0.000 0.836 268 L CB 2.226 44.074 42.059 -0.351 0.000 1.384 268 L HN 0.494 nan 8.230 nan 0.000 0.410 269 R N 2.103 122.002 120.500 -1.001 0.000 2.294 269 R HA 0.768 5.108 4.340 -0.001 0.000 0.319 269 R C -1.563 174.258 176.300 -0.799 0.000 0.984 269 R CA -0.485 54.824 56.100 -1.320 0.000 0.861 269 R CB 1.190 30.439 30.300 -1.752 0.000 1.104 269 R HN 0.785 nan 8.270 nan 0.000 0.451 270 L N 3.575 124.279 121.223 -0.864 0.000 2.322 270 L HA 0.416 4.755 4.340 -0.001 0.000 0.279 270 L C -0.419 176.167 176.870 -0.474 0.000 1.036 270 L CA -1.003 53.394 54.840 -0.738 0.000 0.807 270 L CB 1.576 42.978 42.059 -1.095 0.000 1.226 270 L HN 0.683 nan 8.230 nan 0.000 0.433 271 H N 1.833 120.704 119.070 -0.332 0.000 2.489 271 H HA 0.407 4.963 4.556 -0.000 0.000 0.343 271 H C -1.232 174.068 175.328 -0.046 0.000 1.086 271 H CA -0.581 55.407 56.048 -0.101 0.000 1.198 271 H CB 1.113 30.849 29.762 -0.044 0.000 1.490 271 H HN 0.281 nan 8.280 nan 0.000 0.504 272 F N 3.643 123.287 119.950 -0.509 0.000 2.462 272 F HA 0.093 4.619 4.527 -0.001 0.000 0.360 272 F C 0.374 175.943 175.800 -0.384 0.000 1.134 272 F CA -0.271 57.541 58.000 -0.313 0.000 1.148 272 F CB 0.020 38.851 39.000 -0.282 0.000 1.147 272 F HN 0.622 nan 8.300 nan 0.000 0.550 273 D N 2.537 122.952 120.400 0.025 0.000 2.586 273 D HA 0.231 4.871 4.640 -0.001 0.000 0.234 273 D C 1.188 177.512 176.300 0.039 0.000 1.132 273 D CA 1.821 55.891 54.000 0.117 0.000 0.860 273 D CB 0.557 41.460 40.800 0.171 0.000 1.159 273 D HN 0.822 nan 8.370 nan 0.000 0.490 274 G N 1.053 109.886 108.800 0.055 0.000 2.234 274 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.260 274 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.260 274 G C 0.085 174.786 174.900 -0.332 0.000 0.987 274 G CA 0.248 45.265 45.100 -0.138 0.000 0.625 274 G HN 0.460 nan 8.290 nan 0.000 0.532 275 Y N 0.753 121.073 120.300 0.035 0.000 2.545 275 Y HA 0.717 5.267 4.550 -0.001 0.000 0.324 275 Y C 1.127 177.122 175.900 0.159 0.000 1.220 275 Y CA -0.367 57.740 58.100 0.012 0.000 1.290 275 Y CB 0.972 39.307 38.460 -0.209 0.000 1.355 275 Y HN 0.188 nan 8.280 nan 0.000 0.516 276 S N 0.575 116.533 115.700 0.430 0.000 2.560 276 S HA 0.039 4.508 4.470 -0.001 0.000 0.284 276 S C -0.051 174.785 174.600 0.393 0.000 1.327 276 S CA -0.576 57.837 58.200 0.355 0.000 1.055 276 S CB 0.009 63.363 63.200 0.257 0.000 0.868 276 S HN 0.607 nan 8.310 nan 0.000 0.506 280 D N 2.234 122.875 120.400 0.401 0.000 2.478 280 D HA 0.240 4.880 4.640 -0.001 0.000 0.234 280 D C 0.298 176.809 176.300 0.353 0.000 1.154 280 D CA 0.950 55.138 54.000 0.312 0.000 0.874 280 D CB 0.397 41.280 40.800 0.138 0.000 1.198 280 D HN 0.147 nan 8.370 nan 0.000 0.455 281 F N -1.215 118.725 119.950 -0.017 0.000 2.645 281 F HA 0.675 5.202 4.527 -0.001 0.000 0.310 281 F C -1.725 174.023 175.800 -0.088 0.000 1.102 281 F CA -1.581 56.433 58.000 0.023 0.000 0.952 281 F CB 0.719 39.762 39.000 0.073 0.000 1.326 281 F HN 0.174 nan 8.300 nan 0.000 0.456 282 W N 2.296 123.623 121.300 0.044 0.000 2.496 282 W HA 0.745 5.405 4.660 -0.001 0.000 0.327 282 W C -0.618 175.897 176.519 -0.008 0.000 1.086 282 W CA -0.725 56.583 57.345 -0.061 0.000 1.222 282 W CB 1.919 31.390 29.460 0.018 0.000 1.304 282 W HN 0.599 nan 8.180 nan 0.000 0.547 283 V N -0.297 119.700 119.914 0.139 0.000 3.181 283 V HA 0.586 4.706 4.120 -0.001 0.000 0.308 283 V C -0.671 175.456 176.094 0.055 0.000 1.214 283 V CA -1.604 60.740 62.300 0.075 0.000 1.053 283 V CB 1.616 33.400 31.823 -0.065 0.000 1.069 283 V HN 0.617 nan 8.190 nan 0.000 0.441 284 N N 0.554 119.279 118.700 0.042 0.000 2.493 284 N HA 0.635 5.374 4.740 -0.001 0.000 0.275 284 N C 1.133 176.507 175.510 -0.226 0.000 1.186 284 N CA -0.137 52.926 53.050 0.022 0.000 0.978 284 N CB 1.676 40.287 38.487 0.206 0.000 1.184 284 N HN 1.012 nan 8.380 nan 0.000 0.487 285 A N 1.179 123.673 122.820 -0.543 0.000 2.125 285 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 285 A C 1.224 178.645 177.584 -0.271 0.000 1.156 285 A CA 1.219 52.952 52.037 -0.507 0.000 0.671 285 A CB -0.571 18.016 19.000 -0.688 0.000 0.794 285 A HN 0.819 nan 8.150 nan 0.000 0.459 286 N N -0.194 118.403 118.700 -0.171 0.000 2.295 286 N HA 0.048 4.788 4.740 -0.001 0.000 0.221 286 N C 0.128 175.653 175.510 0.025 0.000 1.129 286 N CA 0.525 53.611 53.050 0.060 0.000 0.836 286 N CB -0.551 38.102 38.487 0.277 0.000 1.040 286 N HN 0.146 nan 8.380 nan 0.000 0.494 287 S N 1.749 117.416 115.700 -0.056 0.000 2.549 287 S HA 0.138 4.608 4.470 -0.001 0.000 0.286 287 S C -1.390 173.144 174.600 -0.110 0.000 1.314 287 S CA -0.869 57.283 58.200 -0.080 0.000 1.062 287 S CB 0.766 63.893 63.200 -0.122 0.000 0.865 287 S HN 0.245 nan 8.310 nan 0.000 0.498 288 P HA 0.210 nan 4.420 nan 0.000 0.261 288 P C -0.187 176.880 177.300 -0.388 0.000 1.268 288 P CA 0.150 63.138 63.100 -0.187 0.000 0.833 288 P CB 0.197 31.821 31.700 -0.126 0.000 1.231 289 D N 0.642 120.813 120.400 -0.381 0.000 2.328 289 D HA 0.146 4.785 4.640 -0.001 0.000 0.221 289 D C 1.082 177.072 176.300 -0.517 0.000 1.072 289 D CA 0.270 53.990 54.000 -0.465 0.000 0.850 289 D CB 0.698 41.323 40.800 -0.292 0.000 0.922 289 D HN 0.392 nan 8.370 nan 0.000 0.516 290 I N -2.460 117.750 120.570 -0.599 0.000 2.846 290 I HA 0.510 4.680 4.170 -0.001 0.000 0.307 290 I C -0.539 175.100 176.117 -0.796 0.000 1.053 290 I CA -0.811 60.210 61.300 -0.465 0.000 1.050 290 I CB 2.540 40.476 38.000 -0.106 0.000 1.239 290 I HN -0.250 nan 8.210 nan 0.000 0.439 291 H N 0.823 119.652 119.070 -0.403 0.000 3.008 291 H HA 0.480 5.036 4.556 -0.001 0.000 0.354 291 H C -2.827 171.738 175.328 -1.273 0.000 1.252 291 H CA -1.777 53.688 56.048 -0.972 0.000 1.117 291 H CB 2.167 31.122 29.762 -1.345 0.000 1.857 291 H HN 0.361 nan 8.280 nan 0.000 0.547 292 P HA 0.168 nan 4.420 nan 0.000 0.274 292 P C -0.433 176.651 177.300 -0.360 0.000 1.231 292 P CA -0.415 62.127 63.100 -0.929 0.000 0.790 292 P CB 0.431 31.773 31.700 -0.596 0.000 0.951 293 A N 2.243 124.786 122.820 -0.462 0.000 2.565 293 A HA 0.381 4.701 4.320 -0.001 0.000 0.237 293 A C 1.532 178.886 177.584 -0.383 0.000 1.053 293 A CA 1.034 52.584 52.037 -0.810 0.000 0.755 293 A CB -1.601 16.280 19.000 -1.865 0.000 0.980 293 A HN 0.891 nan 8.150 nan 0.000 0.506 294 G N 0.987 109.808 108.800 0.036 0.000 2.213 294 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.236 294 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.236 294 G C 0.840 175.791 174.900 0.084 0.000 0.991 294 G CA 0.966 46.145 45.100 0.131 0.000 0.629 294 G HN 1.389 nan 8.290 nan 0.000 0.517 295 W N 1.872 123.169 121.300 -0.006 0.000 2.355 295 W HA 0.025 4.685 4.660 -0.000 0.000 0.309 295 W C 2.348 178.807 176.519 -0.099 0.000 1.206 295 W CA 3.093 60.370 57.345 -0.113 0.000 1.284 295 W CB -0.559 28.785 29.460 -0.193 0.000 1.145 295 W HN 0.547 nan 8.180 nan 0.000 0.502 296 F N 0.997 120.976 119.950 0.048 0.000 2.161 296 F HA -0.154 4.372 4.527 -0.001 0.000 0.300 296 F C 1.995 177.668 175.800 -0.211 0.000 1.089 296 F CA 2.085 59.977 58.000 -0.179 0.000 1.282 296 F CB -1.527 37.511 39.000 0.064 0.000 1.010 296 F HN 0.124 nan 8.300 nan 0.000 0.485 297 E N 0.760 120.151 120.200 -1.348 0.000 2.072 297 E HA -0.156 4.194 4.350 -0.001 0.000 0.191 297 E C 1.956 178.238 176.600 -0.529 0.000 0.985 297 E CA 1.152 56.934 56.400 -1.030 0.000 0.801 297 E CB -0.053 29.060 29.700 -0.979 0.000 0.750 297 E HN 0.465 nan 8.360 nan 0.000 0.452 298 K N -0.402 119.723 120.400 -0.459 0.000 2.365 298 K HA -0.039 4.280 4.320 -0.001 0.000 0.199 298 K C 1.640 178.007 176.600 -0.387 0.000 1.045 298 K CA 1.438 57.523 56.287 -0.337 0.000 0.962 298 K CB 0.248 32.600 32.500 -0.246 0.000 0.759 298 K HN 0.238 nan 8.250 nan 0.000 0.469 299 T N -3.550 110.666 114.554 -0.564 0.000 3.084 299 T HA 0.260 4.610 4.350 -0.001 0.000 0.270 299 T C 1.129 175.535 174.700 -0.489 0.000 1.008 299 T CA 0.248 62.021 62.100 -0.545 0.000 0.900 299 T CB 0.760 69.106 68.868 -0.870 0.000 1.084 299 T HN 0.252 nan 8.240 nan 0.000 0.538 300 G N 1.331 109.885 108.800 -0.411 0.000 2.143 300 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.248 300 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.248 300 G C -0.204 174.481 174.900 -0.358 0.000 0.991 300 G CA 0.143 45.037 45.100 -0.344 0.000 0.689 300 G HN 0.761 nan 8.290 nan 0.000 0.522 301 H N -0.401 118.536 119.070 -0.222 0.000 2.508 301 H HA 0.645 5.201 4.556 -0.001 0.000 0.344 301 H C 0.491 175.898 175.328 0.132 0.000 1.192 301 H CA -0.079 55.931 56.048 -0.063 0.000 1.290 301 H CB 1.095 30.707 29.762 -0.250 0.000 1.571 301 H HN 0.221 nan 8.280 nan 0.000 0.555 302 K N 1.603 122.193 120.400 0.316 0.000 2.156 302 K HA 0.362 4.681 4.320 -0.001 0.000 0.271 302 K C -1.385 175.303 176.600 0.147 0.000 0.995 302 K CA -0.822 55.603 56.287 0.230 0.000 0.890 302 K CB 0.782 33.362 32.500 0.134 0.000 1.073 302 K HN 0.318 nan 8.250 nan 0.000 0.454 303 L N 4.280 125.441 121.223 -0.103 0.000 2.305 303 L HA 0.267 4.607 4.340 -0.001 0.000 0.284 303 L C -0.901 175.678 176.870 -0.484 0.000 1.013 303 L CA -0.263 54.319 54.840 -0.430 0.000 0.819 303 L CB 1.656 43.033 42.059 -1.137 0.000 1.227 303 L HN 0.605 nan 8.230 nan 0.000 0.417 304 Q N 6.617 126.073 119.800 -0.573 0.000 2.304 304 Q HA 0.340 4.680 4.340 -0.001 0.000 0.260 304 Q C -2.271 173.395 176.000 -0.556 0.000 0.965 304 Q CA -1.618 53.826 55.803 -0.598 0.000 0.898 304 Q CB 0.649 28.739 28.738 -1.081 0.000 1.196 304 Q HN 0.473 nan 8.270 nan 0.000 0.402 305 P HA 0.293 nan 4.420 nan 0.000 0.276 305 P C -2.520 174.621 177.300 -0.266 0.000 1.252 305 P CA -1.623 61.158 63.100 -0.531 0.000 0.802 305 P CB -0.032 31.498 31.700 -0.283 0.000 1.035 306 P HA 0.106 nan 4.420 nan 0.000 0.270 306 P C 0.026 177.329 177.300 0.006 0.000 1.223 306 P CA -0.029 62.975 63.100 -0.160 0.000 0.785 306 P CB 0.268 31.774 31.700 -0.325 0.000 0.923 307 K N 1.176 121.435 120.400 -0.235 0.000 2.484 307 K HA 0.207 4.527 4.320 -0.001 0.000 0.280 307 K C 1.024 177.632 176.600 0.013 0.000 1.013 307 K CA 1.079 57.184 56.287 -0.305 0.000 1.029 307 K CB -0.680 31.308 32.500 -0.854 0.000 0.902 307 K HN 0.775 nan 8.250 nan 0.000 0.481 308 G N 2.834 111.664 108.800 0.050 0.000 2.176 308 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.232 308 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.232 308 G C -0.690 174.189 174.900 -0.036 0.000 0.986 308 G CA -0.111 45.000 45.100 0.019 0.000 0.643 308 G HN 0.603 nan 8.290 nan 0.000 0.522 309 Y N 0.680 120.979 120.300 -0.002 0.000 2.468 309 Y HA 0.642 5.192 4.550 -0.001 0.000 0.342 309 Y C 0.686 176.589 175.900 0.005 0.000 1.021 309 Y CA -0.999 57.112 58.100 0.019 0.000 1.079 309 Y CB 1.510 39.991 38.460 0.035 0.000 1.226 309 Y HN -0.053 nan 8.280 nan 0.000 0.460 310 K N 1.055 121.554 120.400 0.165 0.000 2.098 310 K HA 0.140 4.459 4.320 -0.001 0.000 0.258 310 K C 0.607 177.283 176.600 0.126 0.000 0.973 310 K CA -0.645 55.701 56.287 0.099 0.000 0.898 310 K CB 1.654 34.192 32.500 0.063 0.000 1.057 310 K HN 0.771 nan 8.250 nan 0.000 0.447 311 E N 1.463 121.703 120.200 0.066 0.000 2.209 311 E HA -0.230 4.120 4.350 -0.001 0.000 0.196 311 E C 0.576 177.248 176.600 0.120 0.000 0.993 311 E CA 1.563 57.995 56.400 0.053 0.000 0.819 311 E CB 0.314 30.018 29.700 0.006 0.000 0.745 311 E HN 0.465 nan 8.360 nan 0.000 0.477 312 E N 0.283 120.549 120.200 0.109 0.000 2.371 312 E HA -0.065 4.285 4.350 -0.001 0.000 0.194 312 E C 0.908 177.586 176.600 0.130 0.000 1.012 312 E CA 0.550 57.017 56.400 0.111 0.000 0.860 312 E CB 0.213 29.959 29.700 0.076 0.000 0.811 312 E HN 0.322 nan 8.360 nan 0.000 0.502 313 E N -0.288 120.009 120.200 0.162 0.000 2.494 313 E HA 0.006 4.355 4.350 -0.001 0.000 0.193 313 E C -0.496 176.262 176.600 0.263 0.000 1.074 313 E CA -0.115 56.396 56.400 0.185 0.000 0.867 313 E CB 0.056 29.864 29.700 0.181 0.000 0.924 313 E HN 0.116 nan 8.360 nan 0.000 0.502 314 F N 1.852 121.843 119.950 0.068 0.000 2.444 314 F HA 0.255 4.782 4.527 -0.001 0.000 0.342 314 F C -0.359 175.432 175.800 -0.015 0.000 1.121 314 F CA -0.737 57.236 58.000 -0.045 0.000 0.997 314 F CB 1.354 40.213 39.000 -0.234 0.000 1.130 314 F HN -0.233 nan 8.300 nan 0.000 0.454 315 S N 3.662 118.833 115.700 -0.882 0.000 2.566 315 S HA 0.200 4.670 4.470 -0.001 0.000 0.273 315 S C -0.116 174.048 174.600 -0.726 0.000 1.157 315 S CA -0.931 56.996 58.200 -0.455 0.000 0.938 315 S CB 0.434 63.559 63.200 -0.124 0.000 1.087 315 S HN 0.866 nan 8.310 nan 0.000 0.474 316 W N 2.309 123.399 121.300 -0.350 0.000 2.342 316 W HA -0.150 4.510 4.660 -0.001 0.000 0.297 316 W C 2.847 179.334 176.519 -0.054 0.000 1.213 316 W CA 1.970 59.234 57.345 -0.134 0.000 1.251 316 W CB -0.165 29.376 29.460 0.134 0.000 1.136 316 W HN 0.957 nan 8.180 nan 0.000 0.526 317 S N -0.386 115.427 115.700 0.189 0.000 2.348 317 S HA -0.324 4.146 4.470 -0.001 0.000 0.221 317 S C 1.751 176.395 174.600 0.072 0.000 1.033 317 S CA 1.523 59.798 58.200 0.126 0.000 1.010 317 S CB -0.911 62.340 63.200 0.086 0.000 0.891 317 S HN 0.277 nan 8.310 nan 0.000 0.442 318 Q N 0.461 120.269 119.800 0.013 0.000 2.050 318 Q HA -0.100 4.240 4.340 -0.001 0.000 0.202 318 Q C 1.922 177.944 176.000 0.037 0.000 0.980 318 Q CA 1.760 57.574 55.803 0.017 0.000 0.840 318 Q CB -1.034 27.709 28.738 0.009 0.000 0.898 318 Q HN 0.680 nan 8.270 nan 0.000 0.424 319 Y N 0.286 120.482 120.300 -0.173 0.000 2.114 319 Y HA -0.219 4.331 4.550 -0.001 0.000 0.282 319 Y C 1.816 177.730 175.900 0.023 0.000 1.165 319 Y CA 1.896 59.910 58.100 -0.143 0.000 1.148 319 Y CB -0.326 37.887 38.460 -0.411 0.000 0.972 319 Y HN 0.165 nan 8.280 nan 0.000 0.504 320 L N -0.399 120.893 121.223 0.115 0.000 2.083 320 L HA -0.232 4.107 4.340 -0.001 0.000 0.209 320 L C 2.716 179.589 176.870 0.003 0.000 1.083 320 L CA 1.699 56.597 54.840 0.097 0.000 0.752 320 L CB -0.521 41.670 42.059 0.220 0.000 0.899 320 L HN 0.160 nan 8.230 nan 0.000 0.433 321 R N -0.182 120.325 120.500 0.012 0.000 2.066 321 R HA -0.122 4.218 4.340 -0.001 0.000 0.232 321 R C 2.342 178.624 176.300 -0.029 0.000 1.131 321 R CA 1.656 57.757 56.100 0.002 0.000 0.955 321 R CB -0.061 30.250 30.300 0.017 0.000 0.851 321 R HN 0.184 nan 8.270 nan 0.000 0.432 322 S N -0.475 115.193 115.700 -0.053 0.000 2.447 322 S HA -0.088 4.382 4.470 -0.001 0.000 0.233 322 S C 1.511 176.043 174.600 -0.114 0.000 1.006 322 S CA 1.571 59.735 58.200 -0.059 0.000 0.957 322 S CB 0.132 63.323 63.200 -0.015 0.000 0.773 322 S HN 0.664 nan 8.310 nan 0.000 0.507 323 T N -1.571 112.864 114.554 -0.199 0.000 3.044 323 T HA 0.308 4.658 4.350 -0.001 0.000 0.260 323 T C 0.383 175.031 174.700 -0.087 0.000 1.019 323 T CA -0.477 61.511 62.100 -0.187 0.000 0.921 323 T CB -0.154 68.496 68.868 -0.363 0.000 1.053 323 T HN 0.213 nan 8.240 nan 0.000 0.533 324 R N 0.688 121.154 120.500 -0.057 0.000 3.322 324 R HA -0.120 4.220 4.340 -0.001 0.000 0.253 324 R C 0.170 176.469 176.300 -0.001 0.000 0.987 324 R CA 0.342 56.432 56.100 -0.018 0.000 0.666 324 R CB -2.264 28.028 30.300 -0.013 0.000 1.072 324 R HN 0.725 nan 8.270 nan 0.000 0.447 325 A N 0.290 123.116 122.820 0.010 0.000 2.344 325 A HA 0.677 4.997 4.320 -0.001 0.000 0.307 325 A C -0.422 177.208 177.584 0.077 0.000 1.151 325 A CA -0.690 51.375 52.037 0.048 0.000 0.842 325 A CB 1.251 20.292 19.000 0.069 0.000 1.350 325 A HN 0.179 nan 8.150 nan 0.000 0.459 326 Q N -0.102 119.749 119.800 0.085 0.000 2.337 326 Q HA 0.574 4.914 4.340 -0.001 0.000 0.266 326 Q C -0.562 175.494 176.000 0.093 0.000 1.023 326 Q CA -0.675 55.174 55.803 0.077 0.000 0.829 326 Q CB 2.187 30.955 28.738 0.050 0.000 1.306 326 Q HN 0.865 nan 8.270 nan 0.000 0.449 327 A N 1.435 124.288 122.820 0.055 0.000 2.363 327 A HA 0.602 4.922 4.320 -0.001 0.000 0.270 327 A C 0.088 177.691 177.584 0.031 0.000 1.121 327 A CA -0.220 51.813 52.037 -0.007 0.000 0.800 327 A CB 0.402 19.281 19.000 -0.203 0.000 1.052 327 A HN 0.773 nan 8.150 nan 0.000 0.493 328 A N 4.162 127.047 122.820 0.108 0.000 2.546 328 A HA 0.483 4.803 4.320 -0.001 0.000 0.243 328 A C -2.199 175.458 177.584 0.122 0.000 1.063 328 A CA -0.777 51.338 52.037 0.131 0.000 0.757 328 A CB -0.733 18.474 19.000 0.346 0.000 0.991 328 A HN 0.637 nan 8.150 nan 0.000 0.503 329 P HA 0.044 nan 4.420 nan 0.000 0.267 329 P C 0.535 177.877 177.300 0.069 0.000 1.200 329 P CA -0.035 63.058 63.100 -0.012 0.000 0.772 329 P CB 0.520 32.170 31.700 -0.083 0.000 0.855 330 K N 1.740 122.230 120.400 0.150 0.000 2.063 330 K HA -0.212 4.108 4.320 -0.001 0.000 0.208 330 K C 1.869 178.622 176.600 0.255 0.000 1.048 330 K CA 1.477 57.903 56.287 0.232 0.000 0.928 330 K CB -0.499 32.104 32.500 0.173 0.000 0.713 330 K HN 0.718 nan 8.250 nan 0.000 0.442 331 H N 0.681 119.823 119.070 0.120 0.000 2.543 331 H HA -0.058 4.497 4.556 -0.001 0.000 0.286 331 H C 1.525 176.854 175.328 0.002 0.000 1.037 331 H CA 0.781 56.871 56.048 0.070 0.000 1.250 331 H CB -0.345 29.430 29.762 0.022 0.000 1.373 331 H HN 0.195 nan 8.280 nan 0.000 0.580 332 L N -0.206 120.726 121.223 -0.486 0.000 2.554 332 L HA 0.135 4.474 4.340 -0.001 0.000 0.226 332 L C 0.057 176.641 176.870 -0.477 0.000 1.137 332 L CA -0.019 54.422 54.840 -0.664 0.000 0.863 332 L CB -0.098 41.165 42.059 -1.327 0.000 0.985 332 L HN -0.005 nan 8.230 nan 0.000 0.451 333 F N -0.697 119.224 119.950 -0.050 0.000 2.410 333 F HA 0.149 4.676 4.527 -0.000 0.000 0.349 333 F C 1.245 177.067 175.800 0.037 0.000 1.117 333 F CA -0.677 57.336 58.000 0.022 0.000 1.104 333 F CB 1.161 40.164 39.000 0.006 0.000 1.122 333 F HN -0.281 nan 8.300 nan 0.000 0.483 334 V N -0.602 119.420 119.914 0.180 0.000 2.871 334 V HA -0.019 4.101 4.120 -0.001 0.000 0.256 334 V C 0.694 176.871 176.094 0.138 0.000 1.082 334 V CA 0.976 63.361 62.300 0.141 0.000 1.105 334 V CB -0.189 31.697 31.823 0.105 0.000 0.713 334 V HN 0.590 nan 8.190 nan 0.000 0.473 335 S N 0.197 115.978 115.700 0.136 0.000 2.566 335 S HA 0.548 5.017 4.470 -0.001 0.000 0.324 335 S C 0.030 174.715 174.600 0.143 0.000 1.081 335 S CA -0.505 57.770 58.200 0.125 0.000 1.105 335 S CB 1.226 64.470 63.200 0.075 0.000 0.981 335 S HN 0.620 nan 8.310 nan 0.000 0.464 336 Q N 2.318 122.158 119.800 0.067 0.000 2.028 336 Q HA 0.270 4.610 4.340 -0.001 0.000 0.207 336 Q C -0.353 175.579 176.000 -0.113 0.000 0.776 336 Q CA -0.235 55.546 55.803 -0.037 0.000 1.015 336 Q CB 0.937 29.500 28.738 -0.291 0.000 1.215 336 Q HN 0.749 nan 8.270 nan 0.000 0.445 337 S N 0.437 116.191 115.700 0.090 0.000 3.797 337 S HA -0.197 4.273 4.470 -0.001 0.000 0.374 337 S C 0.053 174.700 174.600 0.080 0.000 0.970 337 S CA 0.926 59.194 58.200 0.113 0.000 1.177 337 S CB -1.457 61.813 63.200 0.116 0.000 0.891 337 S HN 0.645 nan 8.310 nan 0.000 0.491 338 H N -0.914 118.241 119.070 0.142 0.000 3.255 338 H HA 0.181 4.737 4.556 -0.001 0.000 0.256 338 H C 1.277 176.665 175.328 0.101 0.000 1.049 338 H CA 0.332 56.443 56.048 0.104 0.000 1.202 338 H CB 0.652 30.476 29.762 0.103 0.000 1.497 338 H HN 0.555 nan 8.280 nan 0.000 0.503 339 S N 2.093 117.928 115.700 0.225 0.000 2.669 339 S HA 0.278 4.748 4.470 -0.001 0.000 0.270 339 S C -2.347 172.345 174.600 0.153 0.000 1.225 339 S CA -1.421 56.881 58.200 0.171 0.000 0.991 339 S CB 1.320 64.613 63.200 0.155 0.000 0.987 339 S HN 0.013 nan 8.310 nan 0.000 0.552 340 P HA 0.291 nan 4.420 nan 0.000 0.271 340 P C -2.618 174.771 177.300 0.148 0.000 1.218 340 P CA -1.130 62.048 63.100 0.131 0.000 0.780 340 P CB -0.279 31.493 31.700 0.119 0.000 0.901 341 P HA 0.255 nan 4.420 nan 0.000 0.276 341 P C -2.405 175.006 177.300 0.186 0.000 1.252 341 P CA -2.059 61.147 63.100 0.176 0.000 0.802 341 P CB -0.687 31.110 31.700 0.161 0.000 1.035 342 P HA 0.155 nan 4.420 nan 0.000 0.271 342 P C -0.218 177.220 177.300 0.229 0.000 1.216 342 P CA 0.131 63.366 63.100 0.225 0.000 0.771 342 P CB 0.566 32.432 31.700 0.278 0.000 0.864 343 L N 2.349 123.715 121.223 0.239 0.000 2.410 343 L HA 0.301 4.640 4.340 -0.001 0.000 0.273 343 L C 1.781 178.723 176.870 0.120 0.000 1.152 343 L CA 0.617 55.615 54.840 0.262 0.000 0.855 343 L CB -0.394 41.886 42.059 0.368 0.000 1.129 343 L HN 0.812 nan 8.230 nan 0.000 0.463 344 G N 2.656 111.453 108.800 -0.004 0.000 2.179 344 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.260 344 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.260 344 G C -0.083 174.404 174.900 -0.688 0.000 0.977 344 G CA -0.354 44.423 45.100 -0.538 0.000 0.641 344 G HN 0.422 nan 8.290 nan 0.000 0.533 345 F N 1.675 121.394 119.950 -0.384 0.000 2.375 345 F HA 0.623 5.150 4.527 -0.000 0.000 0.361 345 F C 0.512 176.157 175.800 -0.258 0.000 1.117 345 F CA -0.547 57.163 58.000 -0.484 0.000 1.037 345 F CB 1.616 40.098 39.000 -0.863 0.000 1.192 345 F HN 0.049 nan 8.300 nan 0.000 0.452 346 Q N 1.852 121.597 119.800 -0.092 0.000 2.413 346 Q HA 0.506 4.846 4.340 -0.001 0.000 0.276 346 Q C -0.873 175.117 176.000 -0.017 0.000 1.099 346 Q CA -1.355 54.437 55.803 -0.020 0.000 0.814 346 Q CB 3.297 32.019 28.738 -0.027 0.000 1.379 346 Q HN 0.301 nan 8.270 nan 0.000 0.436 347 V N 1.399 121.326 119.914 0.022 0.000 2.644 347 V HA 0.098 4.217 4.120 -0.001 0.000 0.305 347 V C 1.268 177.362 176.094 0.000 0.000 1.053 347 V CA 2.152 64.465 62.300 0.022 0.000 1.186 347 V CB 0.183 32.025 31.823 0.032 0.000 0.895 347 V HN 1.162 nan 8.190 nan 0.000 0.490 348 G N 3.874 112.676 108.800 0.004 0.000 2.259 348 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.217 348 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.217 348 G C 0.164 175.064 174.900 -0.000 0.000 1.001 348 G CA 0.045 45.147 45.100 0.004 0.000 0.627 348 G HN 0.535 nan 8.290 nan 0.000 0.501 349 M N 1.110 120.691 119.600 -0.032 0.000 2.240 349 M HA 0.418 4.898 4.480 -0.001 0.000 0.333 349 M C 0.450 176.749 176.300 -0.002 0.000 1.110 349 M CA 0.177 55.442 55.300 -0.059 0.000 1.173 349 M CB 0.628 33.128 32.600 -0.166 0.000 1.458 349 M HN -0.062 nan 8.290 nan 0.000 0.458 350 K N 2.958 123.368 120.400 0.017 0.000 2.166 350 K HA 0.866 5.185 4.320 -0.001 0.000 0.245 350 K C -0.684 175.925 176.600 0.015 0.000 0.967 350 K CA -0.565 55.794 56.287 0.120 0.000 0.863 350 K CB 1.811 34.490 32.500 0.298 0.000 1.107 350 K HN 0.763 nan 8.250 nan 0.000 0.436 351 L N -2.719 118.574 121.223 0.117 0.000 2.963 351 L HA 0.529 4.869 4.340 -0.001 0.000 0.273 351 L C -1.132 175.864 176.870 0.210 0.000 1.078 351 L CA -1.081 53.806 54.840 0.079 0.000 0.970 351 L CB 1.695 43.885 42.059 0.218 0.000 1.564 351 L HN 0.393 nan 8.230 nan 0.000 0.381 352 E N 0.355 120.655 120.200 0.167 0.000 2.195 352 E HA 0.791 5.141 4.350 -0.001 0.000 0.271 352 E C -1.060 175.629 176.600 0.148 0.000 0.923 352 E CA -0.970 55.581 56.400 0.252 0.000 0.790 352 E CB 2.329 32.222 29.700 0.321 0.000 1.155 352 E HN 0.821 nan 8.360 nan 0.000 0.402 353 A N 1.970 124.887 122.820 0.160 0.000 2.520 353 A HA 0.462 4.782 4.320 -0.001 0.000 0.298 353 A C -0.797 177.005 177.584 0.364 0.000 1.051 353 A CA -0.685 51.459 52.037 0.178 0.000 0.690 353 A CB 1.310 20.311 19.000 0.001 0.000 1.281 353 A HN 0.356 nan 8.150 nan 0.000 0.402 354 V N 2.156 122.286 119.914 0.361 0.000 2.572 354 V HA 0.143 4.263 4.120 -0.001 0.000 0.291 354 V C 0.233 176.533 176.094 0.344 0.000 1.039 354 V CA -0.025 62.459 62.300 0.307 0.000 1.055 354 V CB 1.179 33.174 31.823 0.286 0.000 0.969 354 V HN 0.872 nan 8.190 nan 0.000 0.482 355 D N 4.268 124.704 120.400 0.058 0.000 2.352 355 D HA 0.136 4.776 4.640 -0.001 0.000 0.245 355 D C 1.210 177.391 176.300 -0.198 0.000 1.224 355 D CA -0.182 53.647 54.000 -0.284 0.000 0.879 355 D CB 0.621 41.016 40.800 -0.677 0.000 1.057 355 D HN 0.416 nan 8.370 nan 0.000 0.491 356 R N 2.938 123.326 120.500 -0.186 0.000 2.341 356 R HA -0.010 4.330 4.340 -0.001 0.000 0.213 356 R C 1.478 177.646 176.300 -0.221 0.000 1.082 356 R CA 0.942 56.839 56.100 -0.338 0.000 1.017 356 R CB 0.112 30.041 30.300 -0.618 0.000 0.860 356 R HN 0.507 nan 8.270 nan 0.000 0.473 357 M N -0.553 118.947 119.600 -0.166 0.000 2.414 357 M HA 0.075 4.555 4.480 -0.001 0.000 0.251 357 M C -0.121 176.093 176.300 -0.143 0.000 1.116 357 M CA 0.510 55.747 55.300 -0.106 0.000 1.056 357 M CB 0.790 33.399 32.600 0.016 0.000 1.388 357 M HN -0.041 nan 8.290 nan 0.000 0.487 358 N N 0.353 118.926 118.700 -0.212 0.000 2.673 358 N HA 0.171 4.911 4.740 -0.001 0.000 0.265 358 N C -2.340 173.071 175.510 -0.165 0.000 1.709 358 N CA -0.610 52.318 53.050 -0.204 0.000 0.792 358 N CB 0.786 39.089 38.487 -0.306 0.000 1.286 358 N HN 0.004 nan 8.380 nan 0.000 0.506 359 P HA -0.166 nan 4.420 nan 0.000 0.223 359 P C 1.126 178.416 177.300 -0.017 0.000 1.140 359 P CA 1.231 64.295 63.100 -0.061 0.000 0.783 359 P CB 0.190 31.854 31.700 -0.060 0.000 0.759 360 S N -1.748 113.929 115.700 -0.039 0.000 2.558 360 S HA 0.087 4.556 4.470 -0.001 0.000 0.217 360 S C 0.802 175.400 174.600 -0.003 0.000 0.975 360 S CA -0.229 57.963 58.200 -0.012 0.000 0.912 360 S CB -0.702 62.482 63.200 -0.027 0.000 0.776 360 S HN 0.076 nan 8.310 nan 0.000 0.526 361 L N 2.114 123.318 121.223 -0.031 0.000 2.296 361 L HA 0.597 4.936 4.340 -0.001 0.000 0.286 361 L C -1.038 175.859 176.870 0.046 0.000 1.023 361 L CA -0.858 53.965 54.840 -0.029 0.000 0.812 361 L CB 1.908 43.886 42.059 -0.135 0.000 1.223 361 L HN -0.036 nan 8.230 nan 0.000 0.421 362 V N 2.578 122.558 119.914 0.110 0.000 2.326 362 V HA 0.342 4.461 4.120 -0.001 0.000 0.281 362 V C -0.059 176.139 176.094 0.172 0.000 1.015 362 V CA -0.454 61.968 62.300 0.203 0.000 0.823 362 V CB 1.298 33.296 31.823 0.291 0.000 1.009 362 V HN 0.883 nan 8.190 nan 0.000 0.436 363 C N 3.704 123.137 119.300 0.223 0.000 2.401 363 C HA 0.648 5.107 4.460 -0.001 0.000 0.356 363 C C 0.508 175.574 174.990 0.126 0.000 1.192 363 C CA -1.084 58.029 59.018 0.158 0.000 2.028 363 C CB 1.508 29.406 27.740 0.263 0.000 2.344 363 C HN 0.546 nan 8.230 nan 0.000 0.525 364 V N 2.218 122.097 119.914 -0.059 0.000 2.529 364 V HA 0.454 4.574 4.120 -0.001 0.000 0.292 364 V C 0.653 176.760 176.094 0.022 0.000 1.028 364 V CA 0.728 62.976 62.300 -0.088 0.000 1.074 364 V CB -0.016 31.404 31.823 -0.672 0.000 0.958 364 V HN 1.116 nan 8.190 nan 0.000 0.481 365 A N 4.683 127.580 122.820 0.128 0.000 2.485 365 A HA 0.951 5.270 4.320 -0.001 0.000 0.292 365 A C -0.450 177.191 177.584 0.094 0.000 1.147 365 A CA -0.590 51.404 52.037 -0.072 0.000 0.750 365 A CB 2.126 20.886 19.000 -0.400 0.000 1.331 365 A HN 0.680 nan 8.150 nan 0.000 0.419 366 S N -1.121 114.599 115.700 0.033 0.000 2.595 366 S HA 0.604 5.074 4.470 -0.001 0.000 0.281 366 S C -1.042 173.587 174.600 0.048 0.000 1.117 366 S CA -0.511 57.750 58.200 0.101 0.000 0.873 366 S CB 1.793 65.100 63.200 0.178 0.000 1.108 366 S HN 0.744 nan 8.310 nan 0.000 0.477 367 V N 2.614 122.552 119.914 0.041 0.000 2.406 367 V HA 0.352 4.471 4.120 -0.001 0.000 0.272 367 V C 1.146 177.254 176.094 0.023 0.000 1.043 367 V CA -0.105 62.215 62.300 0.034 0.000 0.915 367 V CB 0.737 32.564 31.823 0.007 0.000 0.988 367 V HN 1.171 nan 8.190 nan 0.000 0.466 368 T N -0.799 113.750 114.554 -0.008 0.000 3.010 368 T HA 0.257 4.607 4.350 -0.001 0.000 0.257 368 T C 0.104 174.815 174.700 0.017 0.000 1.020 368 T CA -0.092 61.995 62.100 -0.021 0.000 0.938 368 T CB 0.383 69.196 68.868 -0.091 0.000 1.049 368 T HN 0.542 nan 8.240 nan 0.000 0.522 369 D N 0.033 120.446 120.400 0.022 0.000 2.717 369 D HA 0.509 5.149 4.640 -0.001 0.000 0.223 369 D C -1.828 174.629 176.300 0.262 0.000 1.240 369 D CA -0.423 53.685 54.000 0.179 0.000 0.801 369 D CB 2.650 43.590 40.800 0.233 0.000 1.556 369 D HN 0.003 nan 8.370 nan 0.000 0.462 370 V N 2.166 122.340 119.914 0.434 0.000 2.569 370 V HA 0.530 4.649 4.120 -0.001 0.000 0.301 370 V C -0.584 175.835 176.094 0.542 0.000 1.044 370 V CA -0.680 61.902 62.300 0.469 0.000 0.874 370 V CB 1.930 33.936 31.823 0.304 0.000 1.002 370 V HN 0.426 nan 8.190 nan 0.000 0.424 371 V N 4.199 124.468 119.914 0.592 0.000 2.482 371 V HA 0.497 4.616 4.120 -0.001 0.000 0.295 371 V C 0.267 176.544 176.094 0.306 0.000 1.026 371 V CA -0.384 62.182 62.300 0.443 0.000 0.856 371 V CB 1.323 33.368 31.823 0.370 0.000 1.001 371 V HN 1.008 nan 8.190 nan 0.000 0.424 372 D N 3.358 123.913 120.400 0.258 0.000 3.927 372 D HA -0.267 4.372 4.640 -0.001 0.000 0.142 372 D C 1.517 177.938 176.300 0.200 0.000 0.830 372 D CA 2.260 56.382 54.000 0.202 0.000 1.091 372 D CB -0.739 40.162 40.800 0.168 0.000 0.495 372 D HN 0.856 nan 8.370 nan 0.000 0.489 373 S N 1.059 116.861 115.700 0.169 0.000 2.597 373 S HA 0.328 4.797 4.470 -0.001 0.000 0.224 373 S C 0.703 175.403 174.600 0.167 0.000 0.955 373 S CA -0.009 58.289 58.200 0.163 0.000 0.933 373 S CB 0.632 63.907 63.200 0.125 0.000 0.788 373 S HN 0.299 nan 8.310 nan 0.000 0.488 374 R N 0.144 120.769 120.500 0.209 0.000 2.919 374 R HA 0.766 5.106 4.340 -0.001 0.000 0.260 374 R C -1.260 175.280 176.300 0.400 0.000 1.067 374 R CA -0.933 55.273 56.100 0.176 0.000 1.003 374 R CB 1.305 31.697 30.300 0.153 0.000 1.192 374 R HN 0.410 nan 8.270 nan 0.000 0.488 375 F N -1.014 119.084 119.950 0.247 0.000 2.643 375 F HA 0.582 5.109 4.527 -0.000 0.000 0.314 375 F C -1.420 174.259 175.800 -0.203 0.000 1.096 375 F CA -1.528 56.530 58.000 0.096 0.000 0.953 375 F CB 0.843 39.816 39.000 -0.046 0.000 1.345 375 F HN 0.190 nan 8.300 nan 0.000 0.468 376 L N 2.695 123.654 121.223 -0.440 0.000 2.272 376 L HA 0.695 5.035 4.340 -0.001 0.000 0.289 376 L C -1.052 175.622 176.870 -0.328 0.000 1.032 376 L CA -0.652 53.680 54.840 -0.847 0.000 0.810 376 L CB 1.349 42.623 42.059 -1.309 0.000 1.205 376 L HN 0.599 nan 8.230 nan 0.000 0.422 377 V N 5.703 125.383 119.914 -0.391 0.000 2.432 377 V HA 0.308 4.428 4.120 -0.001 0.000 0.275 377 V C -0.090 175.750 176.094 -0.423 0.000 1.043 377 V CA -0.474 61.589 62.300 -0.394 0.000 0.925 377 V CB 0.779 32.191 31.823 -0.685 0.000 0.985 377 V HN 0.776 nan 8.190 nan 0.000 0.466 378 H N 4.914 123.745 119.070 -0.398 0.000 2.572 378 H HA 0.439 4.995 4.556 -0.001 0.000 0.359 378 H C -1.557 173.573 175.328 -0.330 0.000 1.134 378 H CA -0.872 55.028 56.048 -0.247 0.000 1.187 378 H CB 1.547 31.264 29.762 -0.076 0.000 1.597 378 H HN 0.477 nan 8.280 nan 0.000 0.524 379 F N 3.181 122.756 119.950 -0.624 0.000 2.375 379 F HA 0.082 4.608 4.527 -0.001 0.000 0.362 379 F C 0.420 176.000 175.800 -0.367 0.000 1.129 379 F CA -0.564 57.221 58.000 -0.359 0.000 1.154 379 F CB 0.342 39.184 39.000 -0.264 0.000 1.205 379 F HN 0.504 nan 8.300 nan 0.000 0.513 380 D N 2.660 123.049 120.400 -0.019 0.000 2.658 380 D HA -0.114 4.526 4.640 -0.001 0.000 0.230 380 D C 0.875 177.289 176.300 0.191 0.000 1.118 380 D CA 1.153 55.245 54.000 0.154 0.000 0.848 380 D CB 0.057 40.966 40.800 0.181 0.000 1.160 380 D HN 0.579 nan 8.370 nan 0.000 0.497 381 N N 0.402 119.227 118.700 0.208 0.000 2.782 381 N HA -0.199 4.541 4.740 -0.001 0.000 0.251 381 N C -1.365 174.087 175.510 -0.098 0.000 1.101 381 N CA 0.733 53.819 53.050 0.060 0.000 0.764 381 N CB -0.845 37.614 38.487 -0.045 0.000 1.122 381 N HN 0.497 nan 8.380 nan 0.000 0.561 382 W N 0.110 121.490 121.300 0.134 0.000 2.804 382 W HA 0.404 5.064 4.660 -0.001 0.000 0.352 382 W C 0.715 177.388 176.519 0.257 0.000 1.153 382 W CA -0.380 57.061 57.345 0.161 0.000 1.119 382 W CB 0.348 29.906 29.460 0.164 0.000 1.448 382 W HN 0.035 nan 8.180 nan 0.000 0.600 383 D N -0.675 120.027 120.400 0.503 0.000 2.403 383 D HA 0.005 4.645 4.640 -0.001 0.000 0.278 383 D C 0.735 177.297 176.300 0.436 0.000 1.230 383 D CA 0.059 54.289 54.000 0.383 0.000 1.062 383 D CB -0.126 40.836 40.800 0.270 0.000 1.119 383 D HN 0.412 nan 8.370 nan 0.000 0.557 384 D N -2.176 118.420 120.400 0.325 0.000 2.328 384 D HA -0.082 4.558 4.640 -0.001 0.000 0.221 384 D C 1.405 177.774 176.300 0.115 0.000 1.072 384 D CA 0.559 54.734 54.000 0.291 0.000 0.850 384 D CB -0.798 40.134 40.800 0.219 0.000 0.922 384 D HN 0.441 nan 8.370 nan 0.000 0.516 385 T N -2.172 112.367 114.554 -0.025 0.000 2.849 385 T HA -0.216 4.133 4.350 -0.001 0.000 0.270 385 T C 1.255 175.673 174.700 -0.468 0.000 1.066 385 T CA 0.834 62.717 62.100 -0.361 0.000 1.130 385 T CB -0.714 67.834 68.868 -0.533 0.000 0.864 385 T HN 0.167 nan 8.240 nan 0.000 0.481 386 Y N 1.293 121.573 120.300 -0.032 0.000 2.458 386 Y HA 0.355 4.904 4.550 -0.001 0.000 0.256 386 Y C 0.435 176.439 175.900 0.174 0.000 1.159 386 Y CA -1.494 56.547 58.100 -0.099 0.000 1.261 386 Y CB -0.083 38.083 38.460 -0.491 0.000 1.119 386 Y HN 0.207 nan 8.280 nan 0.000 0.524 387 D N 0.409 120.973 120.400 0.274 0.000 2.357 387 D HA 0.184 4.824 4.640 -0.001 0.000 0.242 387 D C -0.474 175.917 176.300 0.151 0.000 1.153 387 D CA 0.376 54.473 54.000 0.163 0.000 0.918 387 D CB 0.599 41.450 40.800 0.086 0.000 1.181 387 D HN 0.266 nan 8.370 nan 0.000 0.435 388 Y N -2.801 117.506 120.300 0.013 0.000 2.552 388 Y HA 0.527 5.077 4.550 -0.001 0.000 0.337 388 Y C -1.476 174.354 175.900 -0.116 0.000 1.094 388 Y CA -1.643 56.453 58.100 -0.007 0.000 1.028 388 Y CB 0.412 38.890 38.460 0.030 0.000 1.321 388 Y HN 0.234 nan 8.280 nan 0.000 0.456 389 W N 2.490 123.863 121.300 0.121 0.000 2.313 389 W HA 0.611 5.270 4.660 -0.001 0.000 0.328 389 W C 0.020 176.494 176.519 -0.074 0.000 1.197 389 W CA 0.271 57.598 57.345 -0.031 0.000 1.235 389 W CB 1.534 30.975 29.460 -0.032 0.000 1.158 389 W HN 1.051 nan 8.180 nan 0.000 0.578 390 C N 0.321 119.537 119.300 -0.139 0.000 3.253 390 C HA 0.730 5.189 4.460 -0.001 0.000 0.362 390 C C -0.928 173.624 174.990 -0.730 0.000 1.487 390 C CA -0.988 57.860 59.018 -0.283 0.000 1.179 390 C CB 1.052 28.715 27.740 -0.128 0.000 1.660 390 C HN 0.748 nan 8.230 nan 0.000 0.438 391 D N -0.848 119.249 120.400 -0.505 0.000 2.497 391 D HA 0.697 5.336 4.640 -0.001 0.000 0.243 391 D C -2.433 173.731 176.300 -0.227 0.000 1.039 391 D CA -1.489 52.271 54.000 -0.400 0.000 1.052 391 D CB 0.838 41.565 40.800 -0.121 0.000 1.344 391 D HN 0.259 nan 8.370 nan 0.000 0.553 392 P HA -0.131 nan 4.420 nan 0.000 0.220 392 P C 0.857 178.177 177.300 0.034 0.000 1.144 392 P CA 1.439 64.492 63.100 -0.078 0.000 0.800 392 P CB -0.006 31.722 31.700 0.047 0.000 0.772 393 S N -2.944 112.766 115.700 0.017 0.000 2.575 393 S HA 0.108 4.577 4.470 -0.001 0.000 0.215 393 S C 0.927 175.504 174.600 -0.037 0.000 0.966 393 S CA -0.401 57.814 58.200 0.025 0.000 0.911 393 S CB -0.843 62.377 63.200 0.034 0.000 0.780 393 S HN 0.004 nan 8.310 nan 0.000 0.514 394 S N 3.798 119.469 115.700 -0.047 0.000 2.546 394 S HA 0.159 4.628 4.470 -0.001 0.000 0.290 394 S C -1.210 173.249 174.600 -0.234 0.000 1.290 394 S CA -0.914 57.229 58.200 -0.095 0.000 1.069 394 S CB 0.722 63.933 63.200 0.018 0.000 0.846 394 S HN 0.358 nan 8.310 nan 0.000 0.495 395 P HA 0.057 nan 4.420 nan 0.000 0.245 395 P C -0.070 176.774 177.300 -0.760 0.000 1.212 395 P CA 0.477 63.137 63.100 -0.732 0.000 0.774 395 P CB -0.089 30.841 31.700 -1.283 0.000 0.999 396 Y N 0.754 120.908 120.300 -0.243 0.000 2.457 396 Y HA 0.265 4.815 4.550 -0.001 0.000 0.263 396 Y C 1.570 177.315 175.900 -0.257 0.000 1.164 396 Y CA -0.569 57.417 58.100 -0.190 0.000 1.274 396 Y CB -0.169 38.243 38.460 -0.079 0.000 1.097 396 Y HN -0.034 nan 8.280 nan 0.000 0.523 397 I N -2.557 117.839 120.570 -0.290 0.000 2.646 397 I HA 0.613 4.783 4.170 -0.001 0.000 0.299 397 I C -0.698 174.986 176.117 -0.722 0.000 1.036 397 I CA -0.828 60.335 61.300 -0.228 0.000 1.074 397 I CB 2.246 40.399 38.000 0.256 0.000 1.258 397 I HN -0.143 nan 8.210 nan 0.000 0.430 398 H N 2.554 121.438 119.070 -0.311 0.000 2.980 398 H HA 0.512 5.068 4.556 -0.001 0.000 0.367 398 H C -2.779 171.970 175.328 -0.965 0.000 1.206 398 H CA -1.604 53.923 56.048 -0.868 0.000 1.126 398 H CB 2.318 31.407 29.762 -1.122 0.000 1.838 398 H HN 0.458 nan 8.280 nan 0.000 0.552 399 P HA 0.025 nan 4.420 nan 0.000 0.274 399 P C 0.163 177.280 177.300 -0.305 0.000 1.246 399 P CA -0.399 62.272 63.100 -0.715 0.000 0.795 399 P CB 1.081 32.440 31.700 -0.568 0.000 1.006 400 V N 1.305 120.989 119.914 -0.385 0.000 2.720 400 V HA 0.174 4.294 4.120 -0.001 0.000 0.307 400 V C 1.862 177.727 176.094 -0.382 0.000 1.071 400 V CA 2.179 64.068 62.300 -0.684 0.000 1.199 400 V CB -0.623 30.550 31.823 -1.083 0.000 0.900 400 V HN 1.102 nan 8.190 nan 0.000 0.494 401 G N 3.777 112.434 108.800 -0.238 0.000 2.175 401 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.244 401 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.244 401 G C 0.511 175.452 174.900 0.068 0.000 0.982 401 G CA 0.680 45.775 45.100 -0.009 0.000 0.641 401 G HN 0.936 nan 8.290 nan 0.000 0.527 402 W N 0.533 121.777 121.300 -0.092 0.000 2.354 402 W HA -0.065 4.595 4.660 -0.001 0.000 0.315 402 W C 2.583 179.054 176.519 -0.080 0.000 1.206 402 W CA 2.695 59.969 57.345 -0.117 0.000 1.290 402 W CB -0.728 28.631 29.460 -0.169 0.000 1.152 402 W HN 0.341 nan 8.180 nan 0.000 0.489 403 C N 0.058 119.474 119.300 0.193 0.000 2.403 403 C HA -0.263 4.197 4.460 -0.001 0.000 0.277 403 C C 2.726 177.636 174.990 -0.133 0.000 1.248 403 C CA 1.786 60.803 59.018 -0.002 0.000 1.762 403 C CB -1.457 26.411 27.740 0.213 0.000 2.014 403 C HN 0.553 nan 8.230 nan 0.000 0.486 404 Q N 0.498 120.280 119.800 -0.031 0.000 2.079 404 Q HA -0.164 4.176 4.340 -0.001 0.000 0.200 404 Q C 2.074 177.996 176.000 -0.128 0.000 0.974 404 Q CA 1.376 57.157 55.803 -0.037 0.000 0.840 404 Q CB -0.055 28.709 28.738 0.043 0.000 0.898 404 Q HN 0.626 nan 8.270 nan 0.000 0.430 405 K N -0.381 119.903 120.400 -0.193 0.000 2.365 405 K HA -0.082 4.238 4.320 -0.001 0.000 0.199 405 K C 1.825 178.226 176.600 -0.332 0.000 1.045 405 K CA 0.623 56.774 56.287 -0.226 0.000 0.962 405 K CB 0.270 32.639 32.500 -0.218 0.000 0.759 405 K HN 0.220 nan 8.250 nan 0.000 0.469 406 Q N -0.919 118.587 119.800 -0.491 0.000 2.396 406 Q HA 0.066 4.406 4.340 -0.001 0.000 0.209 406 Q C 1.164 176.973 176.000 -0.319 0.000 0.906 406 Q CA 0.818 56.294 55.803 -0.545 0.000 0.927 406 Q CB 1.152 29.275 28.738 -1.025 0.000 1.069 406 Q HN 0.476 nan 8.270 nan 0.000 0.523 407 G N 1.825 110.487 108.800 -0.231 0.000 2.143 407 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.249 407 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.249 407 G C 0.140 174.971 174.900 -0.116 0.000 0.981 407 G CA 0.620 45.638 45.100 -0.137 0.000 0.665 407 G HN 0.254 nan 8.290 nan 0.000 0.528 408 K N 1.225 121.535 120.400 -0.150 0.000 2.110 408 K HA 0.566 4.886 4.320 -0.001 0.000 0.263 408 K C -1.997 174.592 176.600 -0.018 0.000 0.975 408 K CA -2.057 54.183 56.287 -0.078 0.000 0.895 408 K CB 1.787 34.239 32.500 -0.080 0.000 1.060 408 K HN 0.065 nan 8.250 nan 0.000 0.448 409 P HA 0.045 nan 4.420 nan 0.000 0.274 409 P C -1.162 176.171 177.300 0.055 0.000 1.231 409 P CA -0.501 62.615 63.100 0.026 0.000 0.790 409 P CB 0.782 32.490 31.700 0.014 0.000 0.951 410 L N 2.305 123.558 121.223 0.049 0.000 2.317 410 L HA 0.444 4.783 4.340 -0.001 0.000 0.281 410 L C -0.299 176.535 176.870 -0.060 0.000 1.024 410 L CA 0.032 54.898 54.840 0.044 0.000 0.810 410 L CB 1.462 43.570 42.059 0.082 0.000 1.240 410 L HN 0.266 nan 8.230 nan 0.000 0.427 411 T N 6.944 121.451 114.554 -0.079 0.000 2.733 411 T HA 0.435 4.784 4.350 -0.001 0.000 0.294 411 T C -2.511 172.006 174.700 -0.306 0.000 0.956 411 T CA -0.913 61.110 62.100 -0.129 0.000 0.987 411 T CB 0.808 69.643 68.868 -0.056 0.000 0.920 411 T HN 0.507 nan 8.240 nan 0.000 0.470 412 P HA 0.314 nan 4.420 nan 0.000 0.274 412 P C -2.745 174.273 177.300 -0.471 0.000 1.256 412 P CA -1.856 60.734 63.100 -0.851 0.000 0.795 412 P CB -0.318 30.901 31.700 -0.801 0.000 1.038 413 P HA -0.017 nan 4.420 nan 0.000 0.267 413 P C 0.108 177.342 177.300 -0.110 0.000 1.195 413 P CA 0.379 63.349 63.100 -0.217 0.000 0.773 413 P CB 0.098 31.656 31.700 -0.236 0.000 0.837 414 Q N 2.341 122.005 119.800 -0.227 0.000 2.283 414 Q HA -0.101 4.239 4.340 -0.001 0.000 0.301 414 Q C -0.081 175.771 176.000 -0.246 0.000 1.063 414 Q CA 0.453 55.981 55.803 -0.458 0.000 0.952 414 Q CB -0.250 27.694 28.738 -1.323 0.000 1.166 414 Q HN 0.445 nan 8.270 nan 0.000 0.381 415 D N 2.092 122.393 120.400 -0.164 0.000 2.911 415 D HA -0.279 4.361 4.640 -0.001 0.000 0.227 415 D C -0.919 175.368 176.300 -0.022 0.000 1.164 415 D CA 0.849 54.794 54.000 -0.093 0.000 0.782 415 D CB -1.613 39.112 40.800 -0.126 0.000 1.094 415 D HN 0.537 nan 8.370 nan 0.000 0.425 416 Y N 1.659 121.897 120.300 -0.103 0.000 2.544 416 Y HA 0.225 4.775 4.550 -0.001 0.000 0.330 416 Y C -1.645 174.241 175.900 -0.024 0.000 1.136 416 Y CA -1.656 56.410 58.100 -0.056 0.000 1.417 416 Y CB 0.654 39.064 38.460 -0.084 0.000 1.229 416 Y HN -0.085 nan 8.280 nan 0.000 0.532 417 P HA -0.049 nan 4.420 nan 0.000 0.264 417 P C -0.433 176.737 177.300 -0.218 0.000 1.193 417 P CA 0.344 63.248 63.100 -0.327 0.000 0.763 417 P CB 0.597 32.084 31.700 -0.356 0.000 0.810 418 D N 3.629 123.985 120.400 -0.072 0.000 2.737 418 D HA -0.145 4.495 4.640 -0.001 0.000 0.238 418 D C -0.994 175.365 176.300 0.099 0.000 1.157 418 D CA 0.499 54.501 54.000 0.003 0.000 0.694 418 D CB -0.601 40.193 40.800 -0.009 0.000 1.021 418 D HN 0.306 nan 8.370 nan 0.000 0.420 419 P HA -0.217 nan 4.420 nan 0.000 0.216 419 P C 1.063 178.447 177.300 0.138 0.000 1.154 419 P CA 1.369 64.578 63.100 0.182 0.000 0.865 419 P CB 0.122 31.874 31.700 0.087 0.000 0.789 420 D N -0.313 120.138 120.400 0.086 0.000 2.271 420 D HA -0.100 4.540 4.640 -0.001 0.000 0.207 420 D C 0.762 177.112 176.300 0.085 0.000 0.983 420 D CA 0.936 54.975 54.000 0.066 0.000 0.878 420 D CB -0.321 40.504 40.800 0.042 0.000 0.920 420 D HN 0.334 nan 8.370 nan 0.000 0.479 421 N N 0.090 118.858 118.700 0.114 0.000 2.467 421 N HA 0.050 4.790 4.740 -0.001 0.000 0.278 421 N C -0.009 175.584 175.510 0.137 0.000 1.306 421 N CA -0.308 52.803 53.050 0.102 0.000 0.905 421 N CB 0.336 38.863 38.487 0.066 0.000 1.236 421 N HN 0.077 nan 8.380 nan 0.000 0.509 425 E N 1.508 121.825 120.200 0.195 0.000 2.118 425 E HA -0.216 4.134 4.350 -0.001 0.000 0.195 425 E C 1.663 178.307 176.600 0.074 0.000 0.992 425 E CA 1.530 58.000 56.400 0.118 0.000 0.804 425 E CB -0.194 29.547 29.700 0.068 0.000 0.741 425 E HN 0.297 nan 8.360 nan 0.000 0.458 426 K N -0.245 120.165 120.400 0.017 0.000 2.062 426 K HA -0.167 4.153 4.320 -0.001 0.000 0.205 426 K C 2.226 178.865 176.600 0.064 0.000 1.051 426 K CA 0.832 57.127 56.287 0.015 0.000 0.941 426 K CB -0.215 32.272 32.500 -0.023 0.000 0.719 426 K HN 0.035 nan 8.250 nan 0.000 0.440 427 Y N 1.675 121.892 120.300 -0.139 0.000 2.181 427 Y HA -0.140 4.409 4.550 -0.001 0.000 0.288 427 Y C 1.738 177.690 175.900 0.087 0.000 1.146 427 Y CA 1.359 59.424 58.100 -0.059 0.000 1.164 427 Y CB -0.179 38.136 38.460 -0.243 0.000 0.982 427 Y HN 0.010 nan 8.280 nan 0.000 0.515 428 L N -0.157 121.159 121.223 0.154 0.000 2.141 428 L HA -0.178 4.162 4.340 -0.001 0.000 0.209 428 L C 2.507 179.379 176.870 0.005 0.000 1.094 428 L CA 1.708 56.596 54.840 0.081 0.000 0.763 428 L CB -0.468 41.689 42.059 0.163 0.000 0.908 428 L HN 0.263 nan 8.230 nan 0.000 0.437 429 E N 0.354 120.567 120.200 0.022 0.000 2.072 429 E HA -0.204 4.145 4.350 -0.001 0.000 0.190 429 E C 1.958 178.551 176.600 -0.011 0.000 0.982 429 E CA 0.925 57.330 56.400 0.008 0.000 0.803 429 E CB 0.161 29.873 29.700 0.020 0.000 0.755 429 E HN 0.499 nan 8.360 nan 0.000 0.453 430 E N -0.366 119.825 120.200 -0.015 0.000 2.110 430 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 430 E C 2.060 178.619 176.600 -0.069 0.000 0.988 430 E CA 1.739 58.129 56.400 -0.018 0.000 0.804 430 E CB -0.036 29.686 29.700 0.037 0.000 0.745 430 E HN 0.376 nan 8.360 nan 0.000 0.458 431 T N -3.328 111.133 114.554 -0.154 0.000 3.057 431 T HA 0.222 4.571 4.350 -0.001 0.000 0.254 431 T C 1.621 176.272 174.700 -0.082 0.000 1.094 431 T CA 0.406 62.411 62.100 -0.159 0.000 1.088 431 T CB 0.511 69.195 68.868 -0.307 0.000 0.934 431 T HN 0.276 nan 8.240 nan 0.000 0.497 432 G N 1.500 110.266 108.800 -0.057 0.000 2.166 432 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.260 432 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.260 432 G C 0.245 175.129 174.900 -0.026 0.000 0.986 432 G CA 0.070 45.152 45.100 -0.030 0.000 0.683 432 G HN 1.191 nan 8.290 nan 0.000 0.527 433 A N -0.245 122.555 122.820 -0.033 0.000 2.293 433 A HA 0.876 5.196 4.320 -0.001 0.000 0.302 433 A C 0.689 178.272 177.584 -0.001 0.000 1.119 433 A CA 0.713 52.741 52.037 -0.015 0.000 0.823 433 A CB 0.948 19.943 19.000 -0.008 0.000 1.097 433 A HN 1.834 nan 8.150 nan 0.000 0.491 434 S N 0.379 116.070 115.700 -0.014 0.000 2.638 434 S HA 0.783 5.253 4.470 -0.001 0.000 0.298 434 S C 0.028 174.594 174.600 -0.058 0.000 1.111 434 S CA -0.143 58.039 58.200 -0.031 0.000 1.027 434 S CB 1.548 64.724 63.200 -0.040 0.000 1.064 434 S HN 1.703 nan 8.310 nan 0.000 0.525 435 A N 1.505 124.267 122.820 -0.095 0.000 2.316 435 A HA 0.598 4.918 4.320 -0.001 0.000 0.284 435 A C 0.113 177.582 177.584 -0.192 0.000 1.115 435 A CA -0.758 51.183 52.037 -0.159 0.000 0.812 435 A CB 0.079 18.946 19.000 -0.221 0.000 1.064 435 A HN 0.919 nan 8.150 nan 0.000 0.489 436 V N 4.667 124.440 119.914 -0.234 0.000 2.617 436 V HA 0.106 4.226 4.120 -0.001 0.000 0.304 436 V C -1.577 174.314 176.094 -0.339 0.000 1.040 436 V CA -0.548 61.486 62.300 -0.442 0.000 1.149 436 V CB 0.253 31.679 31.823 -0.661 0.000 0.914 436 V HN 0.859 nan 8.190 nan 0.000 0.487 437 P HA 0.099 nan 4.420 nan 0.000 0.271 437 P C 0.845 177.950 177.300 -0.327 0.000 1.216 437 P CA -0.051 62.823 63.100 -0.376 0.000 0.776 437 P CB 0.755 32.183 31.700 -0.454 0.000 0.881 438 T N 1.571 116.095 114.554 -0.050 0.000 2.737 438 T HA -0.140 4.209 4.350 -0.001 0.000 0.269 438 T C 1.498 176.295 174.700 0.161 0.000 1.040 438 T CA 1.526 63.696 62.100 0.115 0.000 1.142 438 T CB -0.582 68.340 68.868 0.091 0.000 0.861 438 T HN 0.649 nan 8.240 nan 0.000 0.456 439 W N 1.802 123.158 121.300 0.092 0.000 2.468 439 W HA 0.136 4.796 4.660 -0.001 0.000 0.262 439 W C 1.974 178.533 176.519 0.066 0.000 1.241 439 W CA 0.488 57.877 57.345 0.074 0.000 1.232 439 W CB -0.850 28.628 29.460 0.031 0.000 1.124 439 W HN 0.263 nan 8.180 nan 0.000 0.597 440 A N 0.918 123.348 122.820 -0.650 0.000 2.014 440 A HA 0.028 4.347 4.320 -0.001 0.000 0.218 440 A C 0.495 177.947 177.584 -0.221 0.000 1.163 440 A CA 0.274 51.858 52.037 -0.755 0.000 0.652 440 A CB -1.158 16.941 19.000 -1.501 0.000 0.808 440 A HN 0.171 nan 8.150 nan 0.000 0.449 441 F N 0.945 120.884 119.950 -0.019 0.000 2.434 441 F HA 0.279 4.805 4.527 -0.001 0.000 0.358 441 F C 0.619 176.490 175.800 0.117 0.000 1.136 441 F CA 0.242 58.309 58.000 0.113 0.000 1.157 441 F CB 0.716 39.748 39.000 0.053 0.000 1.167 441 F HN -0.024 nan 8.300 nan 0.000 0.539 442 K N 3.535 124.081 120.400 0.242 0.000 2.682 442 K HA 0.246 4.565 4.320 -0.001 0.000 0.189 442 K C -0.527 176.158 176.600 0.142 0.000 1.062 442 K CA -0.534 55.865 56.287 0.187 0.000 0.997 442 K CB 1.548 34.148 32.500 0.166 0.000 1.405 442 K HN 0.430 nan 8.250 nan 0.000 0.588 443 V N 2.932 122.928 119.914 0.137 0.000 2.814 443 V HA -0.064 4.055 4.120 -0.001 0.000 0.307 443 V C 0.635 176.774 176.094 0.075 0.000 1.089 443 V CA 0.149 62.491 62.300 0.070 0.000 1.212 443 V CB 0.069 31.921 31.823 0.050 0.000 0.912 443 V HN 0.657 nan 8.190 nan 0.000 0.497 444 R N 6.129 126.658 120.500 0.049 0.000 2.679 444 R HA 0.471 4.811 4.340 -0.001 0.000 0.269 444 R C -2.578 173.819 176.300 0.162 0.000 1.076 444 R CA -1.397 54.758 56.100 0.093 0.000 1.160 444 R CB -0.194 30.155 30.300 0.081 0.000 1.054 444 R HN 0.498 nan 8.270 nan 0.000 0.507 445 P HA 0.252 nan 4.420 nan 0.000 0.274 445 P C -2.437 174.914 177.300 0.085 0.000 1.231 445 P CA -1.406 61.752 63.100 0.096 0.000 0.790 445 P CB 0.179 31.913 31.700 0.056 0.000 0.951 446 P HA 0.007 nan 4.420 nan 0.000 0.268 446 P C -0.271 176.942 177.300 -0.144 0.000 1.208 446 P CA 0.257 63.193 63.100 -0.272 0.000 0.777 446 P CB 0.071 31.553 31.700 -0.363 0.000 0.875 447 H N -1.726 117.336 119.070 -0.013 0.000 2.597 447 H HA 0.397 4.953 4.556 -0.001 0.000 0.370 447 H C 0.098 175.422 175.328 -0.006 0.000 1.281 447 H CA -0.419 55.652 56.048 0.038 0.000 1.422 447 H CB 0.150 30.021 29.762 0.181 0.000 1.524 447 H HN 0.099 nan 8.280 nan 0.000 0.607 448 S N 0.307 116.092 115.700 0.143 0.000 2.651 448 S HA 0.194 4.664 4.470 -0.001 0.000 0.246 448 S C -0.742 173.879 174.600 0.035 0.000 1.039 448 S CA -0.533 57.682 58.200 0.026 0.000 1.013 448 S CB -0.582 62.569 63.200 -0.082 0.000 0.861 448 S HN 0.380 nan 8.310 nan 0.000 0.485 449 F N 2.182 122.302 119.950 0.283 0.000 2.495 449 F HA 0.314 4.841 4.527 -0.001 0.000 0.365 449 F C 0.394 176.247 175.800 0.088 0.000 1.090 449 F CA -0.160 57.863 58.000 0.038 0.000 1.235 449 F CB 0.385 39.257 39.000 -0.214 0.000 1.119 449 F HN 0.034 nan 8.300 nan 0.000 0.562 450 L N 4.244 125.580 121.223 0.189 0.000 2.334 450 L HA 0.539 4.879 4.340 -0.001 0.000 0.273 450 L C -0.416 176.518 176.870 0.108 0.000 1.013 450 L CA -1.584 53.330 54.840 0.124 0.000 0.816 450 L CB 1.662 43.760 42.059 0.065 0.000 1.278 450 L HN 0.372 nan 8.230 nan 0.000 0.431 451 V N -0.054 119.905 119.914 0.075 0.000 2.928 451 V HA 0.077 4.197 4.120 -0.001 0.000 0.307 451 V C 0.734 176.860 176.094 0.054 0.000 1.105 451 V CA -0.103 62.224 62.300 0.045 0.000 1.223 451 V CB 0.361 32.198 31.823 0.023 0.000 0.930 451 V HN 1.059 nan 8.190 nan 0.000 0.499 452 N N 0.042 118.776 118.700 0.057 0.000 2.967 452 N HA -0.196 4.543 4.740 -0.001 0.000 0.212 452 N C 0.117 175.695 175.510 0.113 0.000 0.884 452 N CA 1.664 54.764 53.050 0.082 0.000 1.030 452 N CB -1.237 37.289 38.487 0.065 0.000 1.018 452 N HN 0.861 nan 8.380 nan 0.000 0.596 453 M N 1.390 121.059 119.600 0.115 0.000 2.245 453 M HA 0.075 4.554 4.480 -0.001 0.000 0.344 453 M C 0.694 177.104 176.300 0.184 0.000 1.170 453 M CA 0.941 56.326 55.300 0.142 0.000 1.135 453 M CB 0.617 33.311 32.600 0.157 0.000 1.574 453 M HN -0.095 nan 8.290 nan 0.000 0.452 454 K N 3.619 124.149 120.400 0.217 0.000 2.118 454 K HA 0.845 5.164 4.320 -0.001 0.000 0.254 454 K C -0.711 176.031 176.600 0.236 0.000 0.961 454 K CA -0.686 55.791 56.287 0.318 0.000 0.876 454 K CB 1.647 34.483 32.500 0.560 0.000 1.077 454 K HN 0.641 nan 8.250 nan 0.000 0.440 455 L N -2.498 118.927 121.223 0.336 0.000 2.910 455 L HA 0.538 4.878 4.340 -0.001 0.000 0.271 455 L C -1.506 175.611 176.870 0.412 0.000 1.056 455 L CA -1.174 53.827 54.840 0.268 0.000 1.006 455 L CB 1.571 43.834 42.059 0.340 0.000 1.589 455 L HN 0.450 nan 8.230 nan 0.000 0.365 456 E N 0.199 120.581 120.200 0.303 0.000 2.199 456 E HA 0.793 5.142 4.350 -0.001 0.000 0.269 456 E C -1.172 175.535 176.600 0.179 0.000 0.899 456 E CA -0.885 55.696 56.400 0.303 0.000 0.772 456 E CB 2.349 32.245 29.700 0.327 0.000 1.155 456 E HN 0.810 nan 8.360 nan 0.000 0.408 457 A N 2.006 124.949 122.820 0.204 0.000 2.515 457 A HA 0.489 4.809 4.320 -0.001 0.000 0.298 457 A C -0.765 176.940 177.584 0.201 0.000 1.059 457 A CA -0.680 51.460 52.037 0.172 0.000 0.698 457 A CB 1.254 20.344 19.000 0.149 0.000 1.289 457 A HN 0.375 nan 8.150 nan 0.000 0.404 458 V N 2.443 122.412 119.914 0.091 0.000 2.655 458 V HA 0.061 4.181 4.120 -0.001 0.000 0.300 458 V C 0.611 176.728 176.094 0.039 0.000 1.044 458 V CA -0.058 62.234 62.300 -0.012 0.000 1.095 458 V CB 0.997 32.792 31.823 -0.047 0.000 0.952 458 V HN 0.896 nan 8.190 nan 0.000 0.485 459 D N 4.108 124.405 120.400 -0.172 0.000 2.383 459 D HA 0.083 4.723 4.640 -0.001 0.000 0.252 459 D C 1.026 177.178 176.300 -0.247 0.000 1.166 459 D CA -0.189 53.630 54.000 -0.301 0.000 0.879 459 D CB 0.758 41.214 40.800 -0.574 0.000 1.164 459 D HN 0.444 nan 8.370 nan 0.000 0.462 460 R N 2.789 123.117 120.500 -0.286 0.000 2.275 460 R HA 0.027 4.366 4.340 -0.001 0.000 0.199 460 R C 1.729 177.881 176.300 -0.246 0.000 0.989 460 R CA 0.419 56.312 56.100 -0.345 0.000 1.016 460 R CB 0.495 30.423 30.300 -0.621 0.000 0.918 460 R HN 0.406 nan 8.270 nan 0.000 0.473 461 R N -0.331 120.017 120.500 -0.254 0.000 2.128 461 R HA 0.057 4.396 4.340 -0.001 0.000 0.211 461 R C 0.551 176.749 176.300 -0.171 0.000 1.067 461 R CA 0.474 56.455 56.100 -0.199 0.000 1.010 461 R CB 0.144 30.301 30.300 -0.238 0.000 0.922 461 R HN -0.062 nan 8.270 nan 0.000 0.457 462 N N 0.513 119.080 118.700 -0.222 0.000 2.716 462 N HA 0.183 4.922 4.740 -0.001 0.000 0.253 462 N C -2.416 172.970 175.510 -0.206 0.000 1.170 462 N CA -2.268 50.678 53.050 -0.173 0.000 0.807 462 N CB 1.543 39.914 38.487 -0.194 0.000 1.183 462 N HN -0.229 nan 8.380 nan 0.000 0.524 463 P HA -0.095 nan 4.420 nan 0.000 0.222 463 P C 0.837 177.774 177.300 -0.605 0.000 1.142 463 P CA 0.930 63.891 63.100 -0.232 0.000 0.788 463 P CB 0.336 32.045 31.700 0.016 0.000 0.767 464 A N -1.324 121.183 122.820 -0.523 0.000 2.015 464 A HA -0.038 4.282 4.320 -0.001 0.000 0.219 464 A C 1.073 178.373 177.584 -0.474 0.000 1.163 464 A CA 0.825 52.410 52.037 -0.753 0.000 0.646 464 A CB -0.888 18.000 19.000 -0.186 0.000 0.806 464 A HN 0.148 nan 8.150 nan 0.000 0.448 465 L N -0.097 120.930 121.223 -0.328 0.000 2.343 465 L HA 0.537 4.877 4.340 -0.001 0.000 0.275 465 L C -0.543 176.176 176.870 -0.253 0.000 1.056 465 L CA -0.388 54.308 54.840 -0.240 0.000 0.804 465 L CB 1.390 43.278 42.059 -0.286 0.000 1.203 465 L HN 0.120 nan 8.230 nan 0.000 0.440 466 I N 2.052 122.510 120.570 -0.185 0.000 2.466 466 I HA 0.457 4.627 4.170 -0.001 0.000 0.289 466 I C -0.443 175.566 176.117 -0.180 0.000 1.026 466 I CA -0.547 60.652 61.300 -0.169 0.000 1.078 466 I CB 2.049 39.951 38.000 -0.163 0.000 1.249 466 I HN 0.629 nan 8.210 nan 0.000 0.429 467 R N 3.853 124.236 120.500 -0.195 0.000 2.892 467 R HA 0.651 4.991 4.340 -0.001 0.000 0.265 467 R C -1.068 175.221 176.300 -0.018 0.000 1.025 467 R CA -1.054 54.902 56.100 -0.239 0.000 0.982 467 R CB 2.276 32.222 30.300 -0.589 0.000 1.185 467 R HN 0.233 nan 8.270 nan 0.000 0.484 468 V N 1.609 121.426 119.914 -0.162 0.000 2.585 468 V HA 0.329 4.449 4.120 -0.001 0.000 0.296 468 V C 0.197 176.389 176.094 0.164 0.000 1.035 468 V CA 0.475 62.715 62.300 -0.099 0.000 1.084 468 V CB 0.852 32.316 31.823 -0.598 0.000 0.953 468 V HN 0.910 nan 8.190 nan 0.000 0.483 469 A N 4.496 127.493 122.820 0.295 0.000 2.527 469 A HA 0.918 5.238 4.320 -0.001 0.000 0.293 469 A C -0.546 177.167 177.584 0.214 0.000 1.117 469 A CA -0.585 51.566 52.037 0.189 0.000 0.723 469 A CB 2.121 21.148 19.000 0.045 0.000 1.313 469 A HN 0.693 nan 8.150 nan 0.000 0.411 470 S N -0.751 115.010 115.700 0.102 0.000 2.570 470 S HA 0.566 5.036 4.470 -0.001 0.000 0.286 470 S C -0.843 173.755 174.600 -0.004 0.000 1.099 470 S CA -0.544 57.738 58.200 0.138 0.000 0.913 470 S CB 1.779 65.121 63.200 0.237 0.000 1.085 470 S HN 0.741 nan 8.310 nan 0.000 0.480 471 V N 2.793 122.701 119.914 -0.010 0.000 2.405 471 V HA 0.168 4.287 4.120 -0.001 0.000 0.264 471 V C 1.246 177.287 176.094 -0.089 0.000 1.048 471 V CA 0.131 62.363 62.300 -0.113 0.000 0.966 471 V CB 0.791 32.583 31.823 -0.050 0.000 1.015 471 V HN 0.984 nan 8.190 nan 0.000 0.477 472 E N 3.716 123.808 120.200 -0.180 0.000 2.122 472 E HA 0.018 4.368 4.350 -0.001 0.000 0.190 472 E C 0.403 176.896 176.600 -0.180 0.000 0.977 472 E CA 0.909 57.213 56.400 -0.161 0.000 0.820 472 E CB 0.324 29.905 29.700 -0.198 0.000 0.770 472 E HN 0.820 nan 8.360 nan 0.000 0.462 473 D N -1.514 118.726 120.400 -0.267 0.000 2.639 473 D HA 0.352 4.991 4.640 -0.001 0.000 0.271 473 D C -1.555 174.716 176.300 -0.048 0.000 1.254 473 D CA -0.202 53.719 54.000 -0.132 0.000 0.810 473 D CB 1.764 42.504 40.800 -0.099 0.000 1.351 473 D HN -0.036 nan 8.370 nan 0.000 0.427 474 V N -1.879 118.171 119.914 0.227 0.000 3.130 474 V HA 0.894 5.013 4.120 -0.001 0.000 0.310 474 V C -0.614 175.716 176.094 0.392 0.000 1.158 474 V CA -0.584 61.940 62.300 0.373 0.000 1.029 474 V CB 1.897 33.904 31.823 0.307 0.000 1.057 474 V HN 0.648 nan 8.190 nan 0.000 0.436 475 E N 0.274 120.679 120.200 0.341 0.000 2.446 475 E HA 0.386 4.736 4.350 -0.001 0.000 0.267 475 E C -0.430 176.139 176.600 -0.053 0.000 0.955 475 E CA -0.672 55.781 56.400 0.088 0.000 0.842 475 E CB 1.695 31.383 29.700 -0.021 0.000 1.504 475 E HN 0.764 nan 8.360 nan 0.000 0.438 476 D N -0.046 120.238 120.400 -0.193 0.000 2.144 476 D HA -0.112 4.528 4.640 -0.001 0.000 0.199 476 D C 0.926 176.833 176.300 -0.654 0.000 0.984 476 D CA 1.473 55.179 54.000 -0.490 0.000 0.834 476 D CB 0.132 40.601 40.800 -0.552 0.000 0.955 476 D HN 0.324 nan 8.370 nan 0.000 0.465 477 H N -1.385 117.719 119.070 0.056 0.000 3.233 477 H HA 0.356 4.911 4.556 -0.001 0.000 0.263 477 H C 0.201 175.703 175.328 0.291 0.000 1.168 477 H CA -0.059 56.096 56.048 0.179 0.000 1.159 477 H CB 1.422 31.183 29.762 -0.003 0.000 1.593 477 H HN -0.012 nan 8.280 nan 0.000 0.580 478 R N 1.018 121.758 120.500 0.401 0.000 2.837 478 R HA 0.610 4.950 4.340 -0.001 0.000 0.271 478 R C -0.514 176.024 176.300 0.395 0.000 0.993 478 R CA -0.873 55.429 56.100 0.336 0.000 0.931 478 R CB 2.978 33.481 30.300 0.339 0.000 1.206 478 R HN 0.038 nan 8.270 nan 0.000 0.474 479 I N -2.161 118.482 120.570 0.121 0.000 2.730 479 I HA 0.535 4.704 4.170 -0.001 0.000 0.298 479 I C -0.934 174.939 176.117 -0.405 0.000 1.089 479 I CA -1.029 60.190 61.300 -0.135 0.000 1.041 479 I CB 2.390 40.067 38.000 -0.538 0.000 1.235 479 I HN 0.366 nan 8.210 nan 0.000 0.423 480 K N 5.762 125.644 120.400 -0.863 0.000 2.234 480 K HA 0.486 4.806 4.320 -0.001 0.000 0.277 480 K C -0.906 175.191 176.600 -0.838 0.000 1.038 480 K CA -0.669 54.874 56.287 -1.239 0.000 0.888 480 K CB 0.958 32.417 32.500 -1.734 0.000 1.091 480 K HN 0.556 nan 8.250 nan 0.000 0.467 481 I N 4.223 124.184 120.570 -1.015 0.000 2.428 481 I HA 0.116 4.286 4.170 -0.001 0.000 0.289 481 I C -0.082 175.575 176.117 -0.768 0.000 1.019 481 I CA -0.363 60.337 61.300 -0.999 0.000 1.351 481 I CB 0.918 37.964 38.000 -1.589 0.000 1.412 481 I HN 0.721 nan 8.210 nan 0.000 0.513 482 H N 6.325 125.058 119.070 -0.561 0.000 2.529 482 H HA 0.464 5.020 4.556 -0.001 0.000 0.348 482 H C -1.526 173.647 175.328 -0.259 0.000 1.079 482 H CA -0.592 55.264 56.048 -0.319 0.000 1.198 482 H CB 1.092 30.799 29.762 -0.090 0.000 1.521 482 H HN 0.223 nan 8.280 nan 0.000 0.514 483 F N 3.344 122.904 119.950 -0.650 0.000 2.375 483 F HA 0.177 4.704 4.527 -0.000 0.000 0.362 483 F C 0.182 175.642 175.800 -0.566 0.000 1.129 483 F CA -0.768 56.946 58.000 -0.476 0.000 1.154 483 F CB 0.181 38.941 39.000 -0.400 0.000 1.205 483 F HN 0.599 nan 8.300 nan 0.000 0.513 484 D N 2.213 122.543 120.400 -0.117 0.000 2.658 484 D HA 0.279 4.919 4.640 -0.001 0.000 0.230 484 D C 1.266 177.661 176.300 0.158 0.000 1.118 484 D CA 1.858 55.905 54.000 0.078 0.000 0.848 484 D CB 0.450 41.362 40.800 0.188 0.000 1.160 484 D HN 0.850 nan 8.370 nan 0.000 0.497 485 G N 0.784 109.674 108.800 0.151 0.000 2.199 485 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.254 485 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.254 485 G C -0.092 174.728 174.900 -0.132 0.000 0.982 485 G CA -0.068 45.023 45.100 -0.014 0.000 0.632 485 G HN 0.436 nan 8.290 nan 0.000 0.529 486 W N 0.618 121.931 121.300 0.020 0.000 2.578 486 W HA 0.743 5.403 4.660 -0.000 0.000 0.364 486 W C 0.893 177.525 176.519 0.189 0.000 1.144 486 W CA -0.272 57.141 57.345 0.114 0.000 1.242 486 W CB 0.965 30.501 29.460 0.127 0.000 1.382 486 W HN 0.290 nan 8.180 nan 0.000 0.625 487 S N 0.698 116.714 115.700 0.526 0.000 2.560 487 S HA -0.059 4.411 4.470 -0.001 0.000 0.284 487 S C 1.032 175.780 174.600 0.246 0.000 1.327 487 S CA -0.111 58.244 58.200 0.259 0.000 1.055 487 S CB 0.281 63.528 63.200 0.078 0.000 0.868 487 S HN 0.527 nan 8.310 nan 0.000 0.506 488 H N 3.559 122.751 119.070 0.203 0.000 2.545 488 H HA 0.002 4.557 4.556 -0.000 0.000 0.282 488 H C 2.064 177.433 175.328 0.069 0.000 1.020 488 H CA 1.031 57.169 56.048 0.150 0.000 1.243 488 H CB -0.542 29.218 29.762 -0.003 0.000 1.377 488 H HN 0.828 nan 8.280 nan 0.000 0.581 489 G N -0.290 108.539 108.800 0.048 0.000 2.470 489 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.220 489 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.220 489 G C 0.929 175.781 174.900 -0.080 0.000 1.121 489 G CA 0.253 45.298 45.100 -0.091 0.000 0.766 489 G HN 0.366 nan 8.290 nan 0.000 0.553 490 Y N 1.094 121.498 120.300 0.173 0.000 2.511 490 Y HA 0.170 4.719 4.550 -0.001 0.000 0.279 490 Y C 0.609 176.629 175.900 0.200 0.000 1.157 490 Y CA -1.096 57.105 58.100 0.169 0.000 1.300 490 Y CB -0.163 38.407 38.460 0.182 0.000 1.052 490 Y HN 0.047 nan 8.280 nan 0.000 0.529 491 D N 1.163 121.724 120.400 0.268 0.000 2.472 491 D HA 0.157 4.797 4.640 -0.001 0.000 0.237 491 D C -0.377 175.979 176.300 0.095 0.000 1.141 491 D CA 0.766 54.815 54.000 0.082 0.000 0.875 491 D CB 0.223 41.044 40.800 0.034 0.000 1.192 491 D HN 0.141 nan 8.370 nan 0.000 0.450 492 F N -1.368 118.439 119.950 -0.238 0.000 2.619 492 F HA 0.591 5.118 4.527 -0.001 0.000 0.308 492 F C -1.329 174.303 175.800 -0.281 0.000 1.097 492 F CA -1.656 56.231 58.000 -0.189 0.000 0.953 492 F CB 0.569 39.499 39.000 -0.117 0.000 1.287 492 F HN 0.170 nan 8.300 nan 0.000 0.446 493 W N 3.736 125.043 121.300 0.012 0.000 2.251 493 W HA 0.702 5.362 4.660 -0.000 0.000 0.329 493 W C -0.445 176.067 176.519 -0.012 0.000 1.234 493 W CA -0.421 56.881 57.345 -0.073 0.000 1.228 493 W CB 1.365 30.814 29.460 -0.017 0.000 1.135 493 W HN 0.671 nan 8.180 nan 0.000 0.576 494 I N 2.214 122.878 120.570 0.156 0.000 2.841 494 I HA 0.117 4.287 4.170 -0.001 0.000 0.298 494 I C -0.821 175.339 176.117 0.072 0.000 1.304 494 I CA -0.828 60.518 61.300 0.077 0.000 1.019 494 I CB 1.505 39.478 38.000 -0.044 0.000 1.282 494 I HN 0.218 nan 8.210 nan 0.000 0.432 495 D N 5.186 125.657 120.400 0.119 0.000 2.414 495 D HA 0.128 4.768 4.640 -0.001 0.000 0.242 495 D C 0.815 177.143 176.300 0.047 0.000 1.129 495 D CA 0.377 54.465 54.000 0.145 0.000 0.885 495 D CB 1.886 42.802 40.800 0.194 0.000 1.198 495 D HN 0.676 nan 8.370 nan 0.000 0.437 496 A N 2.722 125.551 122.820 0.015 0.000 2.125 496 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 496 A C 1.252 178.833 177.584 -0.005 0.000 1.156 496 A CA 1.262 53.224 52.037 -0.123 0.000 0.671 496 A CB -0.073 18.892 19.000 -0.058 0.000 0.794 496 A HN 0.584 nan 8.150 nan 0.000 0.459 497 D N -1.844 118.598 120.400 0.070 0.000 2.368 497 D HA 0.051 4.690 4.640 -0.001 0.000 0.218 497 D C 0.323 176.651 176.300 0.047 0.000 1.112 497 D CA -0.477 53.566 54.000 0.071 0.000 0.834 497 D CB -1.132 39.712 40.800 0.073 0.000 0.953 497 D HN 0.555 nan 8.370 nan 0.000 0.505 498 H N 1.847 120.899 119.070 -0.029 0.000 2.928 498 H HA 0.087 4.643 4.556 -0.001 0.000 0.338 498 H C -1.214 174.065 175.328 -0.082 0.000 1.047 498 H CA -0.808 55.216 56.048 -0.041 0.000 1.435 498 H CB 1.313 31.049 29.762 -0.043 0.000 1.428 498 H HN -0.166 nan 8.280 nan 0.000 0.590 499 P HA -0.104 nan 4.420 nan 0.000 0.230 499 P C -0.129 177.100 177.300 -0.119 0.000 1.158 499 P CA 0.878 63.892 63.100 -0.142 0.000 0.769 499 P CB 0.462 32.082 31.700 -0.133 0.000 0.807 500 D N 0.431 120.931 120.400 0.167 0.000 2.395 500 D HA 0.170 4.810 4.640 -0.001 0.000 0.226 500 D C 0.841 176.978 176.300 -0.271 0.000 1.146 500 D CA 0.070 54.070 54.000 -0.000 0.000 0.830 500 D CB 0.023 40.933 40.800 0.182 0.000 0.958 500 D HN 0.393 nan 8.370 nan 0.000 0.501 501 I N -2.370 117.897 120.570 -0.505 0.000 2.608 501 I HA 0.600 4.769 4.170 -0.001 0.000 0.295 501 I C -0.821 174.866 176.117 -0.717 0.000 1.049 501 I CA -0.854 60.218 61.300 -0.380 0.000 1.063 501 I CB 1.927 39.836 38.000 -0.151 0.000 1.248 501 I HN -0.256 nan 8.210 nan 0.000 0.424 502 H N 3.114 122.072 119.070 -0.186 0.000 2.985 502 H HA 0.572 5.128 4.556 -0.001 0.000 0.360 502 H C -2.786 172.147 175.328 -0.658 0.000 1.221 502 H CA -1.563 54.122 56.048 -0.605 0.000 1.121 502 H CB 2.104 31.239 29.762 -1.046 0.000 1.854 502 H HN 0.469 nan 8.280 nan 0.000 0.551 503 P HA 0.189 nan 4.420 nan 0.000 0.276 503 P C -0.584 176.576 177.300 -0.234 0.000 1.244 503 P CA -0.471 62.226 63.100 -0.673 0.000 0.801 503 P CB 0.703 31.960 31.700 -0.739 0.000 1.006 504 A N 1.085 123.714 122.820 -0.318 0.000 2.540 504 A HA 0.386 4.706 4.320 -0.001 0.000 0.239 504 A C 1.468 178.874 177.584 -0.296 0.000 1.061 504 A CA 1.012 52.687 52.037 -0.602 0.000 0.758 504 A CB -1.582 16.518 19.000 -1.499 0.000 0.991 504 A HN 0.892 nan 8.150 nan 0.000 0.502 505 G N 0.821 109.607 108.800 -0.023 0.000 2.213 505 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.236 505 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.236 505 G C 0.839 175.821 174.900 0.137 0.000 0.991 505 G CA 0.892 46.052 45.100 0.100 0.000 0.629 505 G HN 1.195 nan 8.290 nan 0.000 0.517 506 W N 0.779 122.049 121.300 -0.050 0.000 2.333 506 W HA -0.066 4.593 4.660 -0.001 0.000 0.316 506 W C 2.630 179.105 176.519 -0.072 0.000 1.215 506 W CA 2.737 60.014 57.345 -0.114 0.000 1.278 506 W CB -0.656 28.694 29.460 -0.183 0.000 1.154 506 W HN 0.350 nan 8.180 nan 0.000 0.486 507 C N -0.717 118.733 119.300 0.251 0.000 2.413 507 C HA -0.214 4.246 4.460 -0.001 0.000 0.276 507 C C 3.124 178.126 174.990 0.020 0.000 1.236 507 C CA 1.790 60.877 59.018 0.115 0.000 1.735 507 C CB -1.559 26.320 27.740 0.232 0.000 2.031 507 C HN 0.511 nan 8.230 nan 0.000 0.474 508 S N 0.259 116.014 115.700 0.091 0.000 2.359 508 S HA -0.190 4.280 4.470 -0.001 0.000 0.224 508 S C 1.848 176.431 174.600 -0.029 0.000 1.035 508 S CA 1.632 59.869 58.200 0.061 0.000 1.018 508 S CB -0.240 63.036 63.200 0.126 0.000 0.876 508 S HN 0.670 nan 8.310 nan 0.000 0.448 509 K N 0.137 120.488 120.400 -0.082 0.000 2.211 509 K HA -0.026 4.293 4.320 -0.001 0.000 0.203 509 K C 2.112 178.571 176.600 -0.235 0.000 1.050 509 K CA 1.572 57.774 56.287 -0.142 0.000 0.945 509 K CB -0.242 32.166 32.500 -0.154 0.000 0.732 509 K HN 0.672 nan 8.250 nan 0.000 0.451 510 T N -3.399 110.937 114.554 -0.363 0.000 3.044 510 T HA 0.184 4.534 4.350 -0.001 0.000 0.250 510 T C 1.254 175.833 174.700 -0.203 0.000 1.081 510 T CA 0.322 62.175 62.100 -0.412 0.000 1.040 510 T CB 0.587 68.951 68.868 -0.838 0.000 0.962 510 T HN 0.269 nan 8.240 nan 0.000 0.506 511 G N 0.927 109.651 108.800 -0.127 0.000 2.142 511 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.225 511 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.225 511 G C -0.231 174.658 174.900 -0.018 0.000 1.015 511 G CA 0.063 45.131 45.100 -0.053 0.000 0.716 511 G HN 0.942 nan 8.290 nan 0.000 0.508 512 H N 0.493 119.502 119.070 -0.101 0.000 2.469 512 H HA 0.591 5.147 4.556 -0.001 0.000 0.342 512 H C -2.330 172.982 175.328 -0.028 0.000 1.115 512 H CA -1.926 54.088 56.048 -0.058 0.000 1.204 512 H CB 1.897 31.627 29.762 -0.054 0.000 1.492 512 H HN 0.118 nan 8.280 nan 0.000 0.499 513 P HA -0.000 nan 4.420 nan 0.000 0.269 513 P C -1.334 176.060 177.300 0.156 0.000 1.209 513 P CA -0.299 62.836 63.100 0.059 0.000 0.776 513 P CB 0.630 32.300 31.700 -0.049 0.000 0.876 514 L N 3.190 124.440 121.223 0.045 0.000 2.333 514 L HA 0.323 4.663 4.340 -0.001 0.000 0.280 514 L C -0.627 176.128 176.870 -0.191 0.000 1.004 514 L CA -0.399 54.421 54.840 -0.033 0.000 0.820 514 L CB 1.318 43.373 42.059 -0.007 0.000 1.247 514 L HN 0.190 nan 8.230 nan 0.000 0.416 515 Q N 6.835 126.490 119.800 -0.241 0.000 2.307 515 Q HA 0.380 4.720 4.340 -0.001 0.000 0.259 515 Q C -2.301 173.392 176.000 -0.512 0.000 0.998 515 Q CA -1.844 53.775 55.803 -0.306 0.000 0.923 515 Q CB 0.818 29.406 28.738 -0.250 0.000 1.196 515 Q HN 0.478 nan 8.270 nan 0.000 0.416 516 P HA 0.217 nan 4.420 nan 0.000 0.274 516 P C -2.462 174.462 177.300 -0.627 0.000 1.256 516 P CA -1.560 60.867 63.100 -1.122 0.000 0.795 516 P CB -0.346 30.619 31.700 -1.226 0.000 1.038 517 P HA -0.022 nan 4.420 nan 0.000 0.263 517 P C -0.027 177.145 177.300 -0.214 0.000 1.175 517 P CA 0.034 62.979 63.100 -0.258 0.000 0.761 517 P CB 0.030 31.619 31.700 -0.184 0.000 0.794 518 L N 3.891 124.949 121.223 -0.274 0.000 2.700 518 L HA 0.276 4.615 4.340 -0.001 0.000 0.272 518 L C 0.882 177.550 176.870 -0.336 0.000 1.176 518 L CA 1.772 56.285 54.840 -0.544 0.000 0.961 518 L CB -1.493 39.748 42.059 -1.362 0.000 1.249 518 L HN 0.769 nan 8.230 nan 0.000 0.487 519 G N 0.000 108.657 108.800 -0.238 0.000 5.446 519 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 519 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 519 G CA 0.000 45.015 45.100 -0.142 0.000 0.502 519 G HN 0.000 nan 8.290 nan 0.000 0.925