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 3kf4_1_B DATA FIRST_RESID 229 DATA SEQUENCE SPNYDKWEME RTDITMKHKL GGGQYGEVYE GVWKKYSLTV AVKTLXXXTM DATA SEQUENCE EVEEFLKEAA VMKEIKHPNL VQLLGVCTRE PPFYIITEFM TYGNLLDYLR DATA SEQUENCE ECNRQEVSAV VLLYMATQIS SAMEYLEKKN FIHRDLAARN CLVGENHLVK DATA SEQUENCE VADFGLSRLM TGDTYTAHAG AKFPIKWTAP ESLAYNKFSI KSDVWAFGVL DATA SEQUENCE LWEIATYGMS PYPGIDLSQV YELLEKDYRM ERPEGCPEKV YELMRACWQW DATA SEQUENCE NPSDRPSFAE IHQAFETMFQ ESS 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 229 S HA 0.000 nan 4.470 nan 0.000 0.327 229 S C 0.000 174.645 174.600 0.076 0.000 1.055 229 S CA 0.000 58.207 58.200 0.012 0.000 1.107 229 S CB 0.000 63.213 63.200 0.022 0.000 0.593 230 P HA 0.210 nan 4.420 nan 0.000 0.218 230 P C 0.265 177.614 177.300 0.081 0.000 1.152 230 P CA 0.989 64.128 63.100 0.064 0.000 0.826 230 P CB -0.269 31.455 31.700 0.040 0.000 0.790 231 N N -1.202 117.549 118.700 0.085 0.000 2.295 231 N HA 0.042 4.783 4.740 0.001 0.000 0.221 231 N C -0.215 175.347 175.510 0.087 0.000 1.129 231 N CA -0.428 52.663 53.050 0.068 0.000 0.836 231 N CB -0.797 37.715 38.487 0.043 0.000 1.040 231 N HN 0.235 nan 8.380 nan 0.000 0.494 232 Y N 1.675 121.981 120.300 0.010 0.000 2.610 232 Y HA 0.156 4.707 4.550 0.001 0.000 0.332 232 Y C -0.171 175.738 175.900 0.015 0.000 1.201 232 Y CA 0.109 58.215 58.100 0.010 0.000 1.465 232 Y CB 0.462 38.924 38.460 0.004 0.000 1.283 232 Y HN -0.023 nan 8.280 nan 0.000 0.563 233 D N 5.602 125.556 120.400 -0.743 0.000 2.736 233 D HA 0.109 4.750 4.640 0.001 0.000 0.243 233 D C 0.198 176.038 176.300 -0.767 0.000 1.304 233 D CA -0.555 53.070 54.000 -0.624 0.000 0.934 233 D CB 1.431 42.099 40.800 -0.220 0.000 1.382 233 D HN 0.795 nan 8.370 nan 0.000 0.571 234 K N 2.138 122.080 120.400 -0.763 0.000 2.280 234 K HA -0.088 4.233 4.320 0.001 0.000 0.202 234 K C 0.910 177.264 176.600 -0.409 0.000 1.047 234 K CA 0.852 56.812 56.287 -0.545 0.000 0.942 234 K CB 0.033 32.276 32.500 -0.429 0.000 0.739 234 K HN 0.384 nan 8.250 nan 0.000 0.457 235 W N 1.739 122.945 121.300 -0.157 0.000 2.942 235 W HA 0.174 4.835 4.660 0.001 0.000 0.263 235 W C 0.128 176.589 176.519 -0.097 0.000 1.296 235 W CA -0.651 56.635 57.345 -0.098 0.000 1.504 235 W CB 0.573 29.975 29.460 -0.096 0.000 1.096 235 W HN -0.112 nan 8.180 nan 0.000 0.639 236 E N 1.993 122.234 120.200 0.068 0.000 2.217 236 E HA 0.131 4.481 4.350 0.001 0.000 0.279 236 E C 0.141 176.751 176.600 0.016 0.000 1.068 236 E CA 0.193 56.607 56.400 0.022 0.000 0.882 236 E CB 0.324 30.007 29.700 -0.029 0.000 1.039 236 E HN 0.236 nan 8.360 nan 0.000 0.418 237 M N 0.423 120.033 119.600 0.016 0.000 2.706 237 M HA 0.532 5.013 4.480 0.001 0.000 0.304 237 M C 0.148 176.452 176.300 0.006 0.000 1.217 237 M CA -1.141 54.167 55.300 0.013 0.000 0.922 237 M CB 1.178 33.736 32.600 -0.071 0.000 1.637 237 M HN -0.066 nan 8.290 nan 0.000 0.492 238 E N 0.767 120.987 120.200 0.033 0.000 2.313 238 E HA 0.201 4.552 4.350 0.001 0.000 0.276 238 E C 0.546 177.150 176.600 0.006 0.000 1.031 238 E CA 0.053 56.467 56.400 0.023 0.000 0.857 238 E CB 1.111 30.844 29.700 0.056 0.000 1.040 238 E HN 0.729 nan 8.360 nan 0.000 0.408 239 R N 1.967 122.447 120.500 -0.033 0.000 2.120 239 R HA -0.110 4.231 4.340 0.001 0.000 0.234 239 R C 1.355 177.683 176.300 0.048 0.000 1.123 239 R CA 1.826 57.892 56.100 -0.056 0.000 0.975 239 R CB -0.164 30.027 30.300 -0.182 0.000 0.866 239 R HN 0.719 nan 8.270 nan 0.000 0.446 240 T N -3.042 111.535 114.554 0.038 0.000 3.113 240 T HA 0.005 4.355 4.350 0.001 0.000 0.256 240 T C 0.830 175.581 174.700 0.086 0.000 1.131 240 T CA 0.863 62.997 62.100 0.057 0.000 1.074 240 T CB 0.036 68.928 68.868 0.041 0.000 0.944 240 T HN 0.128 nan 8.240 nan 0.000 0.516 241 D N 0.824 121.285 120.400 0.102 0.000 2.310 241 D HA 0.088 4.729 4.640 0.001 0.000 0.212 241 D C 0.126 176.528 176.300 0.170 0.000 0.965 241 D CA 0.621 54.726 54.000 0.175 0.000 0.879 241 D CB 0.012 40.947 40.800 0.224 0.000 0.921 241 D HN 0.384 nan 8.370 nan 0.000 0.510 242 I N 0.794 121.421 120.570 0.094 0.000 2.362 242 I HA 0.158 4.329 4.170 0.001 0.000 0.289 242 I C 0.095 176.253 176.117 0.068 0.000 0.994 242 I CA -0.411 60.929 61.300 0.067 0.000 1.158 242 I CB 1.451 39.457 38.000 0.010 0.000 1.315 242 I HN -0.309 nan 8.210 nan 0.000 0.451 243 T N 7.283 121.874 114.554 0.061 0.000 2.737 243 T HA 0.346 4.697 4.350 0.001 0.000 0.296 243 T C 0.514 175.211 174.700 -0.005 0.000 0.922 243 T CA -0.399 61.722 62.100 0.035 0.000 1.079 243 T CB 0.272 69.166 68.868 0.043 0.000 0.892 243 T HN 0.238 nan 8.240 nan 0.000 0.514 244 M N 4.006 123.589 119.600 -0.029 0.000 2.180 244 M HA 0.400 4.881 4.480 0.001 0.000 0.358 244 M C 0.407 176.695 176.300 -0.020 0.000 1.233 244 M CA -0.115 55.135 55.300 -0.083 0.000 1.114 244 M CB 1.215 33.712 32.600 -0.172 0.000 1.594 244 M HN 0.554 nan 8.290 nan 0.000 0.467 245 K N 0.921 121.324 120.400 0.005 0.000 1.932 245 K HA 0.373 4.694 4.320 0.001 0.000 0.262 245 K C -0.342 176.354 176.600 0.161 0.000 0.987 245 K CA -0.665 55.671 56.287 0.082 0.000 1.217 245 K CB 0.398 32.955 32.500 0.094 0.000 2.659 245 K HN 0.734 nan 8.250 nan 0.000 0.982 246 H N 0.363 119.511 119.070 0.131 0.000 2.690 246 H HA 0.195 4.752 4.556 0.001 0.000 0.365 246 H C -0.440 174.961 175.328 0.121 0.000 1.142 246 H CA -0.688 55.444 56.048 0.139 0.000 1.417 246 H CB 0.550 30.352 29.762 0.066 0.000 1.446 246 H HN 0.164 nan 8.280 nan 0.000 0.599 247 K N 2.604 122.991 120.400 -0.022 0.000 2.401 247 K HA 0.106 4.427 4.320 0.001 0.000 0.278 247 K C -0.529 175.987 176.600 -0.140 0.000 1.018 247 K CA -0.345 55.650 56.287 -0.488 0.000 0.981 247 K CB 0.399 32.598 32.500 -0.502 0.000 0.933 247 K HN 0.559 nan 8.250 nan 0.000 0.477 248 L N 3.257 124.392 121.223 -0.147 0.000 2.397 248 L HA 0.152 4.492 4.340 0.001 0.000 0.271 248 L C 1.217 178.228 176.870 0.236 0.000 1.148 248 L CA 0.533 55.416 54.840 0.071 0.000 0.825 248 L CB 0.800 42.859 42.059 -0.001 0.000 1.117 248 L HN 1.111 nan 8.230 nan 0.000 0.456 249 G N 2.142 111.112 108.800 0.283 0.000 2.249 249 G HA2 -0.197 3.764 3.960 0.001 0.000 0.273 249 G HA3 -0.197 3.764 3.960 0.001 0.000 0.273 249 G C 0.895 175.851 174.900 0.092 0.000 1.036 249 G CA 0.555 45.814 45.100 0.265 0.000 0.824 249 G HN 1.394 nan 8.290 nan 0.000 0.504 250 G N -1.346 107.504 108.800 0.084 0.000 2.258 250 G HA2 0.229 4.189 3.960 0.001 0.000 0.274 250 G HA3 0.229 4.189 3.960 0.001 0.000 0.274 250 G C 1.943 176.842 174.900 -0.002 0.000 1.021 250 G CA 1.025 46.146 45.100 0.034 0.000 0.798 250 G HN 2.673 nan 8.290 nan 0.000 0.507 251 G N -1.174 107.620 108.800 -0.011 0.000 2.176 251 G HA2 -0.239 3.721 3.960 0.001 0.000 0.232 251 G HA3 -0.239 3.721 3.960 0.001 0.000 0.232 251 G C 1.171 176.034 174.900 -0.063 0.000 0.986 251 G CA 1.227 46.305 45.100 -0.037 0.000 0.643 251 G HN 1.792 nan 8.290 nan 0.000 0.522 252 Q N -0.647 119.071 119.800 -0.136 0.000 2.291 252 Q HA 0.027 4.368 4.340 0.001 0.000 0.205 252 Q C 1.747 177.549 176.000 -0.330 0.000 0.970 252 Q CA 1.486 57.120 55.803 -0.281 0.000 0.876 252 Q CB -0.271 28.192 28.738 -0.460 0.000 0.935 252 Q HN 0.643 nan 8.270 nan 0.000 0.455 253 Y N 0.693 120.970 120.300 -0.039 0.000 2.493 253 Y HA 0.337 4.888 4.550 0.001 0.000 0.275 253 Y C 1.394 177.272 175.900 -0.036 0.000 1.183 253 Y CA 0.047 58.123 58.100 -0.041 0.000 1.258 253 Y CB 0.708 39.138 38.460 -0.049 0.000 1.108 253 Y HN 0.383 nan 8.280 nan 0.000 0.521 254 G N 0.720 109.558 108.800 0.064 0.000 2.512 254 G HA2 -0.265 3.695 3.960 0.001 0.000 0.254 254 G HA3 -0.265 3.695 3.960 0.001 0.000 0.254 254 G C -0.123 174.794 174.900 0.028 0.000 1.199 254 G CA -0.399 44.731 45.100 0.051 0.000 0.941 254 G HN 0.189 nan 8.290 nan 0.000 0.569 255 E N 0.906 121.160 120.200 0.090 0.000 2.261 255 E HA 0.398 4.749 4.350 0.001 0.000 0.308 255 E C 0.111 176.825 176.600 0.190 0.000 1.400 255 E CA 0.124 56.622 56.400 0.163 0.000 1.542 255 E CB 0.264 30.130 29.700 0.277 0.000 1.369 255 E HN 0.489 nan 8.360 nan 0.000 0.493 256 V N 1.821 121.727 119.914 -0.014 0.000 2.459 256 V HA 0.367 4.488 4.120 0.001 0.000 0.295 256 V C -0.606 175.380 176.094 -0.179 0.000 1.029 256 V CA -0.781 61.534 62.300 0.025 0.000 0.874 256 V CB 0.836 32.654 31.823 -0.008 0.000 0.985 256 V HN 0.224 nan 8.190 nan 0.000 0.438 257 Y N 1.092 121.351 120.300 -0.069 0.000 2.536 257 Y HA 0.469 5.020 4.550 0.001 0.000 0.347 257 Y C 0.301 176.099 175.900 -0.171 0.000 1.000 257 Y CA -1.070 56.953 58.100 -0.128 0.000 1.051 257 Y CB 1.536 39.913 38.460 -0.139 0.000 1.259 257 Y HN 0.673 nan 8.280 nan 0.000 0.468 258 E N 0.786 120.878 120.200 -0.181 0.000 2.354 258 E HA 0.534 4.885 4.350 0.001 0.000 0.269 258 E C -0.407 176.098 176.600 -0.158 0.000 1.036 258 E CA -0.145 56.111 56.400 -0.239 0.000 0.876 258 E CB 0.684 30.062 29.700 -0.536 0.000 1.009 258 E HN 0.873 nan 8.360 nan 0.000 0.416 259 G N 1.365 110.084 108.800 -0.135 0.000 2.672 259 G HA2 0.505 4.466 3.960 0.001 0.000 0.292 259 G HA3 0.505 4.466 3.960 0.001 0.000 0.292 259 G C -1.506 173.363 174.900 -0.053 0.000 1.375 259 G CA -0.582 44.467 45.100 -0.085 0.000 0.890 259 G HN 0.438 nan 8.290 nan 0.000 0.476 260 V N 0.592 120.512 119.914 0.010 0.000 2.487 260 V HA 0.378 4.499 4.120 0.001 0.000 0.298 260 V C -1.016 175.199 176.094 0.202 0.000 1.028 260 V CA -0.817 61.530 62.300 0.078 0.000 0.860 260 V CB 1.925 33.781 31.823 0.055 0.000 0.991 260 V HN 0.719 nan 8.190 nan 0.000 0.427 261 W N 6.494 127.823 121.300 0.048 0.000 2.247 261 W HA 0.333 4.994 4.660 0.001 0.000 0.394 261 W C 1.427 178.004 176.519 0.097 0.000 0.939 261 W CA -1.786 55.623 57.345 0.106 0.000 1.548 261 W CB 0.467 30.033 29.460 0.177 0.000 1.610 261 W HN 0.842 nan 8.180 nan 0.000 0.336 262 K N 2.560 123.157 120.400 0.328 0.000 2.113 262 K HA -0.271 4.049 4.320 0.001 0.000 0.208 262 K C 1.752 178.347 176.600 -0.009 0.000 1.047 262 K CA 1.111 57.474 56.287 0.126 0.000 0.928 262 K CB -0.186 32.374 32.500 0.100 0.000 0.716 262 K HN 0.150 nan 8.250 nan 0.000 0.446 263 K N 0.442 120.802 120.400 -0.066 0.000 2.144 263 K HA -0.203 4.118 4.320 0.001 0.000 0.209 263 K C 1.007 177.147 176.600 -0.767 0.000 1.047 263 K CA 1.909 57.915 56.287 -0.469 0.000 0.927 263 K CB -0.111 31.993 32.500 -0.660 0.000 0.716 263 K HN 0.448 nan 8.250 nan 0.000 0.454 264 Y N -1.123 118.949 120.300 -0.380 0.000 2.527 264 Y HA 0.175 4.726 4.550 0.001 0.000 0.247 264 Y C 0.482 176.293 175.900 -0.148 0.000 1.138 264 Y CA -0.238 57.672 58.100 -0.316 0.000 1.228 264 Y CB 0.854 39.024 38.460 -0.483 0.000 1.252 264 Y HN -0.148 nan 8.280 nan 0.000 0.531 265 S N 1.501 117.215 115.700 0.023 0.000 3.711 265 S HA -0.187 4.283 4.470 0.001 0.000 0.374 265 S C -0.713 173.927 174.600 0.066 0.000 0.969 265 S CA 0.429 58.651 58.200 0.038 0.000 1.198 265 S CB -1.432 61.773 63.200 0.009 0.000 0.903 265 S HN 0.342 nan 8.310 nan 0.000 0.493 266 L N 1.700 122.996 121.223 0.121 0.000 2.376 266 L HA 0.578 4.918 4.340 0.001 0.000 0.275 266 L C 0.196 177.140 176.870 0.122 0.000 0.987 266 L CA 0.096 55.013 54.840 0.127 0.000 0.828 266 L CB 1.645 43.807 42.059 0.172 0.000 1.249 266 L HN 0.157 nan 8.230 nan 0.000 0.409 267 T N 4.760 119.330 114.554 0.027 0.000 2.901 267 T HA 0.542 4.893 4.350 0.001 0.000 0.301 267 T C 0.022 174.725 174.700 0.004 0.000 1.012 267 T CA 0.145 62.191 62.100 -0.090 0.000 1.135 267 T CB 0.623 69.306 68.868 -0.309 0.000 0.936 267 T HN 0.608 nan 8.240 nan 0.000 0.539 268 V N -0.261 119.654 119.914 0.002 0.000 3.158 268 V HA 1.025 5.145 4.120 0.001 0.000 0.311 268 V C -0.484 175.683 176.094 0.122 0.000 1.181 268 V CA -1.610 60.757 62.300 0.111 0.000 1.054 268 V CB 1.638 33.520 31.823 0.099 0.000 1.085 268 V HN 0.983 nan 8.190 nan 0.000 0.446 269 A N 0.516 123.428 122.820 0.155 0.000 2.340 269 A HA 0.930 5.250 4.320 0.001 0.000 0.331 269 A C -0.824 176.769 177.584 0.015 0.000 1.140 269 A CA -0.737 51.369 52.037 0.115 0.000 0.801 269 A CB 1.743 20.801 19.000 0.097 0.000 1.234 269 A HN 1.519 nan 8.150 nan 0.000 0.469 270 V N 2.162 122.073 119.914 -0.005 0.000 2.524 270 V HA 0.369 4.490 4.120 0.001 0.000 0.297 270 V C -0.173 175.943 176.094 0.036 0.000 1.035 270 V CA -0.703 61.557 62.300 -0.065 0.000 0.867 270 V CB 1.564 33.226 31.823 -0.269 0.000 1.004 270 V HN 0.943 nan 8.190 nan 0.000 0.426 271 K N 3.115 123.566 120.400 0.085 0.000 2.156 271 K HA 0.745 5.065 4.320 0.001 0.000 0.271 271 K C 0.023 176.856 176.600 0.389 0.000 0.995 271 K CA -0.162 56.254 56.287 0.215 0.000 0.890 271 K CB 1.568 34.162 32.500 0.157 0.000 1.073 271 K HN 0.932 nan 8.250 nan 0.000 0.454 272 T N 1.059 115.842 114.554 0.382 0.000 2.858 272 T HA 0.662 5.013 4.350 0.001 0.000 0.285 272 T C -0.154 174.644 174.700 0.164 0.000 1.052 272 T CA -1.017 61.263 62.100 0.300 0.000 1.009 272 T CB 0.897 69.862 68.868 0.161 0.000 1.241 272 T HN 0.583 nan 8.240 nan 0.000 0.542 278 M N 0.292 119.888 119.600 -0.007 0.000 2.808 278 M HA -0.196 4.285 4.480 0.001 0.000 0.153 278 M C 0.577 176.891 176.300 0.022 0.000 0.687 278 M CA 2.222 57.526 55.300 0.006 0.000 0.572 278 M CB -2.059 30.544 32.600 0.006 0.000 2.099 278 M HN 0.687 nan 8.290 nan 0.000 0.295 279 E N 0.009 120.227 120.200 0.030 0.000 2.759 279 E HA 0.227 4.578 4.350 0.001 0.000 0.220 279 E C 1.305 177.968 176.600 0.105 0.000 0.974 279 E CA 0.540 56.977 56.400 0.063 0.000 1.148 279 E CB 0.613 30.352 29.700 0.066 0.000 1.059 279 E HN 0.374 nan 8.360 nan 0.000 0.493 280 V N -0.964 119.007 119.914 0.095 0.000 2.244 280 V HA -0.029 4.091 4.120 0.001 0.000 0.244 280 V C 1.094 177.309 176.094 0.202 0.000 1.042 280 V CA 1.183 63.584 62.300 0.167 0.000 1.006 280 V CB -0.488 31.440 31.823 0.174 0.000 0.641 280 V HN 0.055 nan 8.190 nan 0.000 0.446 281 E N 0.812 121.089 120.200 0.129 0.000 1.972 281 E HA 0.295 4.645 4.350 0.001 0.000 0.292 281 E C 0.598 177.247 176.600 0.080 0.000 1.193 281 E CA 0.720 57.177 56.400 0.095 0.000 1.228 281 E CB -0.233 29.502 29.700 0.059 0.000 1.167 281 E HN 0.809 nan 8.360 nan 0.000 0.479 282 E N 0.635 120.900 120.200 0.108 0.000 1.672 282 E HA -0.165 4.186 4.350 0.001 0.000 0.245 282 E C 0.810 177.484 176.600 0.124 0.000 1.061 282 E CA -0.007 56.450 56.400 0.094 0.000 1.591 282 E CB -1.185 28.573 29.700 0.098 0.000 4.040 282 E HN 0.317 nan 8.360 nan 0.000 0.889 283 F N 3.102 123.077 119.950 0.042 0.000 2.087 283 F HA -0.155 4.373 4.527 0.001 0.000 0.299 283 F C 2.020 177.824 175.800 0.007 0.000 1.100 283 F CA 2.461 60.492 58.000 0.052 0.000 1.226 283 F CB -0.038 39.037 39.000 0.125 0.000 0.983 283 F HN 0.173 nan 8.300 nan 0.000 0.479 284 L N 0.051 121.430 121.223 0.260 0.000 2.083 284 L HA -0.241 4.099 4.340 0.001 0.000 0.209 284 L C 2.489 179.335 176.870 -0.040 0.000 1.083 284 L CA 1.818 56.701 54.840 0.071 0.000 0.752 284 L CB -0.767 41.320 42.059 0.046 0.000 0.899 284 L HN 0.173 nan 8.230 nan 0.000 0.433 285 K N 0.551 120.939 120.400 -0.020 0.000 2.097 285 K HA -0.237 4.084 4.320 0.001 0.000 0.205 285 K C 2.050 178.595 176.600 -0.092 0.000 1.050 285 K CA 1.473 57.730 56.287 -0.051 0.000 0.938 285 K CB 0.054 32.537 32.500 -0.029 0.000 0.718 285 K HN 0.244 nan 8.250 nan 0.000 0.442 286 E N -0.091 120.039 120.200 -0.116 0.000 2.051 286 E HA -0.190 4.160 4.350 0.001 0.000 0.192 286 E C 1.799 178.271 176.600 -0.214 0.000 0.991 286 E CA 1.119 57.433 56.400 -0.145 0.000 0.799 286 E CB -0.171 29.424 29.700 -0.175 0.000 0.748 286 E HN 0.423 nan 8.360 nan 0.000 0.449 287 A N 1.135 123.781 122.820 -0.290 0.000 1.940 287 A HA -0.149 4.172 4.320 0.001 0.000 0.219 287 A C 2.379 179.771 177.584 -0.321 0.000 1.176 287 A CA 1.912 53.753 52.037 -0.326 0.000 0.631 287 A CB -0.810 18.007 19.000 -0.305 0.000 0.814 287 A HN 0.432 nan 8.150 nan 0.000 0.446 288 A N -0.681 122.000 122.820 -0.232 0.000 1.902 288 A HA 0.011 4.332 4.320 0.001 0.000 0.217 288 A C 2.230 179.692 177.584 -0.204 0.000 1.181 288 A CA 1.731 53.645 52.037 -0.205 0.000 0.623 288 A CB -0.918 18.008 19.000 -0.122 0.000 0.818 288 A HN 0.385 nan 8.150 nan 0.000 0.443 289 V N 0.088 119.902 119.914 -0.167 0.000 2.343 289 V HA -0.308 3.813 4.120 0.001 0.000 0.247 289 V C 2.615 178.514 176.094 -0.325 0.000 1.051 289 V CA 2.240 64.456 62.300 -0.141 0.000 1.036 289 V CB -0.683 31.095 31.823 -0.075 0.000 0.654 289 V HN 0.583 nan 8.190 nan 0.000 0.451 290 M N -0.853 118.505 119.600 -0.403 0.000 2.374 290 M HA -0.152 4.328 4.480 0.001 0.000 0.264 290 M C 2.077 178.041 176.300 -0.560 0.000 1.067 290 M CA 1.474 56.463 55.300 -0.518 0.000 1.103 290 M CB -0.459 31.881 32.600 -0.433 0.000 1.402 290 M HN 0.237 nan 8.290 nan 0.000 0.444 291 K N 0.088 120.113 120.400 -0.624 0.000 2.283 291 K HA -0.108 4.213 4.320 0.001 0.000 0.202 291 K C 1.492 177.932 176.600 -0.267 0.000 1.048 291 K CA 0.727 56.571 56.287 -0.740 0.000 0.948 291 K CB 0.080 32.130 32.500 -0.750 0.000 0.742 291 K HN 0.248 nan 8.250 nan 0.000 0.458 292 E N 0.349 120.415 120.200 -0.224 0.000 2.460 292 E HA 0.093 4.444 4.350 0.001 0.000 0.200 292 E C 0.679 177.181 176.600 -0.163 0.000 1.011 292 E CA 0.228 56.569 56.400 -0.098 0.000 0.912 292 E CB 0.387 30.098 29.700 0.017 0.000 0.953 292 E HN 0.391 nan 8.360 nan 0.000 0.494 293 I N -1.803 118.594 120.570 -0.288 0.000 2.603 293 I HA 0.610 4.780 4.170 0.001 0.000 0.300 293 I C -0.522 175.482 176.117 -0.189 0.000 1.017 293 I CA -1.107 60.043 61.300 -0.249 0.000 1.098 293 I CB 2.096 39.805 38.000 -0.486 0.000 1.279 293 I HN -0.308 nan 8.210 nan 0.000 0.437 294 K N 4.253 124.559 120.400 -0.156 0.000 2.589 294 K HA 0.452 4.773 4.320 0.001 0.000 0.253 294 K C -1.768 174.567 176.600 -0.442 0.000 0.974 294 K CA -0.515 55.647 56.287 -0.209 0.000 0.835 294 K CB 1.203 33.658 32.500 -0.075 0.000 1.272 294 K HN 0.906 nan 8.250 nan 0.000 0.444 295 H N 4.422 123.192 119.070 -0.500 0.000 3.094 295 H HA 0.200 4.757 4.556 0.001 0.000 0.346 295 H C -2.421 172.731 175.328 -0.294 0.000 1.238 295 H CA -1.387 54.327 56.048 -0.556 0.000 1.209 295 H CB 2.308 31.543 29.762 -0.878 0.000 1.911 295 H HN 0.385 nan 8.280 nan 0.000 0.540 296 P HA -0.071 nan 4.420 nan 0.000 0.221 296 P C -0.085 177.160 177.300 -0.091 0.000 1.145 296 P CA 1.150 64.068 63.100 -0.304 0.000 0.795 296 P CB 0.309 31.800 31.700 -0.348 0.000 0.775 297 N N -0.742 118.052 118.700 0.157 0.000 2.389 297 N HA 0.261 5.002 4.740 0.001 0.000 0.260 297 N C -0.425 175.130 175.510 0.076 0.000 1.191 297 N CA -0.104 53.011 53.050 0.107 0.000 0.885 297 N CB 0.201 38.737 38.487 0.081 0.000 1.162 297 N HN 0.088 nan 8.380 nan 0.000 0.512 298 L N 0.968 122.233 121.223 0.070 0.000 2.385 298 L HA 0.482 4.823 4.340 0.001 0.000 0.273 298 L C 0.076 176.986 176.870 0.068 0.000 0.990 298 L CA -1.473 53.424 54.840 0.095 0.000 0.821 298 L CB 1.897 43.966 42.059 0.017 0.000 1.279 298 L HN -0.040 nan 8.230 nan 0.000 0.412 299 V N 0.389 120.384 119.914 0.134 0.000 2.617 299 V HA 0.093 4.214 4.120 0.001 0.000 0.304 299 V C 0.022 176.136 176.094 0.035 0.000 1.040 299 V CA -0.320 62.019 62.300 0.065 0.000 1.149 299 V CB 0.862 32.720 31.823 0.058 0.000 0.914 299 V HN 0.870 nan 8.190 nan 0.000 0.487 300 Q N 4.228 124.028 119.800 -0.000 0.000 2.294 300 Q HA 0.440 4.781 4.340 0.001 0.000 0.257 300 Q C -0.711 175.288 176.000 -0.002 0.000 0.955 300 Q CA -0.521 55.273 55.803 -0.015 0.000 0.936 300 Q CB 1.209 29.949 28.738 0.003 0.000 1.188 300 Q HN 0.973 nan 8.270 nan 0.000 0.420 301 L N 4.815 126.007 121.223 -0.051 0.000 2.513 301 L HA 0.008 4.349 4.340 0.001 0.000 0.272 301 L C -0.243 176.715 176.870 0.147 0.000 1.187 301 L CA 0.513 55.318 54.840 -0.058 0.000 0.895 301 L CB 0.376 42.243 42.059 -0.320 0.000 1.147 301 L HN 0.862 nan 8.230 nan 0.000 0.483 302 L N 4.340 125.653 121.223 0.150 0.000 2.467 302 L HA 0.564 4.905 4.340 0.001 0.000 0.213 302 L C 0.916 177.944 176.870 0.262 0.000 1.053 302 L CA 0.827 55.803 54.840 0.227 0.000 0.847 302 L CB -0.625 41.518 42.059 0.140 0.000 1.075 302 L HN 0.788 nan 8.230 nan 0.000 0.479 303 G N -1.267 107.627 108.800 0.157 0.000 2.523 303 G HA2 0.546 4.507 3.960 0.001 0.000 0.291 303 G HA3 0.546 4.507 3.960 0.001 0.000 0.291 303 G C -1.854 173.097 174.900 0.084 0.000 1.450 303 G CA 0.144 45.347 45.100 0.173 0.000 0.790 303 G HN 0.057 nan 8.290 nan 0.000 0.496 304 V N -3.497 116.478 119.914 0.100 0.000 3.040 304 V HA 0.826 4.947 4.120 0.001 0.000 0.312 304 V C -0.519 175.619 176.094 0.073 0.000 1.115 304 V CA -1.153 61.193 62.300 0.076 0.000 0.998 304 V CB 1.584 33.414 31.823 0.012 0.000 1.042 304 V HN 1.109 nan 8.190 nan 0.000 0.433 305 C N 2.367 121.728 119.300 0.103 0.000 2.362 305 C HA 0.671 5.132 4.460 0.001 0.000 0.309 305 C C 1.068 176.069 174.990 0.019 0.000 1.110 305 C CA 0.319 59.339 59.018 0.004 0.000 1.485 305 C CB -0.273 27.365 27.740 -0.170 0.000 1.949 305 C HN 1.090 nan 8.230 nan 0.000 0.419 306 T N -1.595 112.893 114.554 -0.109 0.000 3.252 306 T HA 0.185 4.535 4.350 0.001 0.000 0.286 306 T C 1.068 175.592 174.700 -0.293 0.000 1.013 306 T CA -0.264 61.545 62.100 -0.484 0.000 0.914 306 T CB -0.152 68.317 68.868 -0.663 0.000 1.131 306 T HN 0.583 nan 8.240 nan 0.000 0.529 307 R N 0.862 121.351 120.500 -0.019 0.000 2.173 307 R HA 0.238 4.579 4.340 0.001 0.000 0.208 307 R C -0.385 176.006 176.300 0.152 0.000 1.035 307 R CA 0.744 56.867 56.100 0.038 0.000 1.004 307 R CB 0.240 30.545 30.300 0.008 0.000 0.917 307 R HN 0.516 nan 8.270 nan 0.000 0.462 308 E N -0.884 119.454 120.200 0.231 0.000 2.392 308 E HA 0.308 4.658 4.350 0.001 0.000 0.279 308 E C -2.898 173.721 176.600 0.032 0.000 0.964 308 E CA -2.525 53.961 56.400 0.143 0.000 0.777 308 E CB 0.857 30.567 29.700 0.016 0.000 1.249 308 E HN -0.239 nan 8.360 nan 0.000 0.449 309 P HA 0.193 nan 4.420 nan 0.000 0.269 309 P C -2.363 174.779 177.300 -0.263 0.000 1.215 309 P CA -0.942 61.874 63.100 -0.473 0.000 0.780 309 P CB -0.309 31.122 31.700 -0.448 0.000 0.898 310 P HA 0.248 nan 4.420 nan 0.000 0.278 310 P C -0.694 176.470 177.300 -0.226 0.000 1.238 310 P CA -0.249 62.664 63.100 -0.312 0.000 0.794 310 P CB 0.456 32.075 31.700 -0.135 0.000 0.955 311 F N 0.703 120.512 119.950 -0.236 0.000 2.418 311 F HA 0.283 4.810 4.527 0.001 0.000 0.341 311 F C 0.699 176.597 175.800 0.164 0.000 1.120 311 F CA -0.412 57.480 58.000 -0.180 0.000 1.232 311 F CB 0.567 39.342 39.000 -0.376 0.000 1.175 311 F HN 0.202 nan 8.300 nan 0.000 0.569 312 Y N 2.475 122.974 120.300 0.331 0.000 2.393 312 Y HA 0.547 5.098 4.550 0.001 0.000 0.341 312 Y C -0.234 175.866 175.900 0.333 0.000 0.988 312 Y CA -1.297 56.984 58.100 0.302 0.000 1.078 312 Y CB 2.126 40.651 38.460 0.109 0.000 1.203 312 Y HN 0.271 nan 8.280 nan 0.000 0.453 313 I N 4.716 125.527 120.570 0.403 0.000 2.378 313 I HA 0.316 4.487 4.170 0.001 0.000 0.291 313 I C -0.962 175.175 176.117 0.033 0.000 0.992 313 I CA -0.616 60.724 61.300 0.067 0.000 1.154 313 I CB 1.481 39.355 38.000 -0.210 0.000 1.315 313 I HN 0.371 nan 8.210 nan 0.000 0.448 314 I N 5.675 126.245 120.570 0.001 0.000 2.378 314 I HA 0.442 4.613 4.170 0.001 0.000 0.291 314 I C 0.364 176.470 176.117 -0.018 0.000 0.992 314 I CA -0.017 61.263 61.300 -0.033 0.000 1.154 314 I CB 1.907 39.850 38.000 -0.096 0.000 1.315 314 I HN 0.621 nan 8.210 nan 0.000 0.448 315 T N 1.290 115.845 114.554 0.001 0.000 2.907 315 T HA 0.567 4.918 4.350 0.001 0.000 0.290 315 T C -0.362 174.377 174.700 0.064 0.000 1.066 315 T CA -1.054 61.060 62.100 0.023 0.000 1.012 315 T CB 1.407 70.276 68.868 0.003 0.000 1.184 315 T HN 0.646 nan 8.240 nan 0.000 0.522 316 E N 0.657 120.900 120.200 0.071 0.000 2.492 316 E HA 0.091 4.441 4.350 0.001 0.000 0.266 316 E C -1.112 175.555 176.600 0.111 0.000 1.047 316 E CA -0.625 55.833 56.400 0.097 0.000 0.968 316 E CB 0.202 29.937 29.700 0.059 0.000 0.960 316 E HN 0.530 nan 8.360 nan 0.000 0.452 317 F N 2.984 122.925 119.950 -0.016 0.000 2.404 317 F HA 0.291 4.818 4.527 0.001 0.000 0.345 317 F C -0.495 175.276 175.800 -0.048 0.000 1.110 317 F CA -1.031 56.944 58.000 -0.042 0.000 1.130 317 F CB 1.095 40.077 39.000 -0.031 0.000 1.129 317 F HN 0.362 nan 8.300 nan 0.000 0.500 318 M N 6.066 125.232 119.600 -0.723 0.000 2.101 318 M HA 0.184 4.664 4.480 0.001 0.000 0.340 318 M C 1.037 176.845 176.300 -0.819 0.000 1.057 318 M CA -0.295 54.677 55.300 -0.547 0.000 0.984 318 M CB 0.950 33.337 32.600 -0.357 0.000 1.560 318 M HN 0.655 nan 8.290 nan 0.000 0.435 319 T N 1.743 116.021 114.554 -0.461 0.000 2.833 319 T HA -0.127 4.223 4.350 0.001 0.000 0.269 319 T C 0.970 175.387 174.700 -0.472 0.000 1.054 319 T CA 1.900 63.756 62.100 -0.406 0.000 1.135 319 T CB -0.137 68.531 68.868 -0.334 0.000 0.869 319 T HN 0.564 nan 8.240 nan 0.000 0.466 320 Y N 0.468 120.656 120.300 -0.186 0.000 2.481 320 Y HA 0.434 4.984 4.550 0.001 0.000 0.247 320 Y C 1.634 177.507 175.900 -0.045 0.000 1.151 320 Y CA -0.150 57.911 58.100 -0.065 0.000 1.238 320 Y CB 0.291 38.695 38.460 -0.094 0.000 1.179 320 Y HN 0.374 nan 8.280 nan 0.000 0.524 321 G N 1.617 110.381 108.800 -0.060 0.000 2.593 321 G HA2 -0.350 3.611 3.960 0.001 0.000 0.237 321 G HA3 -0.350 3.611 3.960 0.001 0.000 0.237 321 G C -0.386 174.539 174.900 0.042 0.000 1.312 321 G CA -0.348 44.739 45.100 -0.022 0.000 0.896 321 G HN 0.593 nan 8.290 nan 0.000 0.574 322 N N -0.233 118.587 118.700 0.201 0.000 2.508 322 N HA 0.411 5.151 4.740 0.001 0.000 0.264 322 N C 1.333 176.922 175.510 0.132 0.000 1.216 322 N CA 0.148 53.291 53.050 0.155 0.000 0.943 322 N CB 1.180 39.820 38.487 0.256 0.000 1.113 322 N HN 1.010 nan 8.380 nan 0.000 0.447 323 L N 1.935 123.199 121.223 0.068 0.000 2.083 323 L HA -0.032 4.309 4.340 0.001 0.000 0.209 323 L C 1.758 178.721 176.870 0.156 0.000 1.083 323 L CA 1.323 56.217 54.840 0.090 0.000 0.752 323 L CB -0.893 41.172 42.059 0.010 0.000 0.899 323 L HN 0.822 nan 8.230 nan 0.000 0.433 324 L N -0.299 120.996 121.223 0.121 0.000 1.970 324 L HA -0.249 4.092 4.340 0.001 0.000 0.212 324 L C 2.082 179.036 176.870 0.141 0.000 1.071 324 L CA 2.145 57.061 54.840 0.127 0.000 0.751 324 L CB -1.096 41.032 42.059 0.116 0.000 0.889 324 L HN 0.335 nan 8.230 nan 0.000 0.432 325 D N -1.915 118.571 120.400 0.143 0.000 2.178 325 D HA -0.223 4.418 4.640 0.001 0.000 0.202 325 D C 2.008 178.409 176.300 0.167 0.000 0.974 325 D CA 1.218 55.298 54.000 0.134 0.000 0.841 325 D CB -0.235 40.638 40.800 0.121 0.000 0.953 325 D HN 0.474 nan 8.370 nan 0.000 0.478 326 Y N 1.577 121.928 120.300 0.085 0.000 2.128 326 Y HA -0.190 4.361 4.550 0.001 0.000 0.284 326 Y C 2.220 178.169 175.900 0.082 0.000 1.154 326 Y CA 1.391 59.540 58.100 0.082 0.000 1.149 326 Y CB -0.410 38.089 38.460 0.065 0.000 0.976 326 Y HN -0.096 nan 8.280 nan 0.000 0.505 327 L N -0.370 120.940 121.223 0.145 0.000 2.083 327 L HA -0.217 4.124 4.340 0.001 0.000 0.209 327 L C 2.514 179.447 176.870 0.105 0.000 1.083 327 L CA 1.474 56.375 54.840 0.102 0.000 0.752 327 L CB -0.479 41.633 42.059 0.089 0.000 0.899 327 L HN 0.137 nan 8.230 nan 0.000 0.433 328 R N -0.092 120.457 120.500 0.082 0.000 2.148 328 R HA -0.100 4.241 4.340 0.001 0.000 0.227 328 R C 1.315 177.623 176.300 0.013 0.000 1.103 328 R CA 0.924 57.062 56.100 0.064 0.000 0.983 328 R CB -0.002 30.339 30.300 0.069 0.000 0.874 328 R HN 0.451 nan 8.270 nan 0.000 0.451 329 E N -0.216 119.971 120.200 -0.021 0.000 2.526 329 E HA 0.036 4.387 4.350 0.001 0.000 0.208 329 E C 0.119 176.657 176.600 -0.104 0.000 0.997 329 E CA -0.322 56.052 56.400 -0.043 0.000 0.961 329 E CB 0.634 30.331 29.700 -0.005 0.000 1.030 329 E HN 0.308 nan 8.360 nan 0.000 0.483 330 C N 0.631 119.831 119.300 -0.167 0.000 2.520 330 C HA 0.373 4.834 4.460 0.001 0.000 0.376 330 C C 0.612 175.518 174.990 -0.140 0.000 1.268 330 C CA -1.344 57.537 59.018 -0.228 0.000 2.414 330 C CB 0.374 27.900 27.740 -0.357 0.000 2.521 330 C HN 0.164 nan 8.230 nan 0.000 0.618 331 N N 1.525 120.159 118.700 -0.110 0.000 2.420 331 N HA 0.146 4.887 4.740 0.001 0.000 0.262 331 N C 0.877 176.340 175.510 -0.079 0.000 1.144 331 N CA 0.076 53.076 53.050 -0.082 0.000 0.952 331 N CB 0.424 38.887 38.487 -0.040 0.000 1.081 331 N HN 0.733 nan 8.380 nan 0.000 0.480 332 R N 2.491 122.909 120.500 -0.137 0.000 2.299 332 R HA 0.029 4.369 4.340 0.001 0.000 0.197 332 R C 1.424 177.689 176.300 -0.058 0.000 0.971 332 R CA 0.479 56.486 56.100 -0.155 0.000 1.030 332 R CB 0.355 30.378 30.300 -0.461 0.000 0.932 332 R HN 0.669 nan 8.270 nan 0.000 0.477 333 Q N 0.595 120.367 119.800 -0.048 0.000 2.083 333 Q HA -0.157 4.183 4.340 0.001 0.000 0.198 333 Q C 1.899 177.907 176.000 0.013 0.000 0.969 333 Q CA 1.228 57.023 55.803 -0.015 0.000 0.838 333 Q CB 0.108 28.837 28.738 -0.015 0.000 0.900 333 Q HN 0.371 nan 8.270 nan 0.000 0.436 334 E N 0.505 120.718 120.200 0.022 0.000 2.015 334 E HA -0.100 4.250 4.350 0.001 0.000 0.191 334 E C 0.150 176.771 176.600 0.036 0.000 0.991 334 E CA 0.807 57.245 56.400 0.064 0.000 0.802 334 E CB 0.363 30.118 29.700 0.092 0.000 0.759 334 E HN 0.045 nan 8.360 nan 0.000 0.447 335 V N 3.471 123.397 119.914 0.020 0.000 2.153 335 V HA 0.050 4.171 4.120 0.001 0.000 0.250 335 V C 0.317 176.466 176.094 0.091 0.000 1.334 335 V CA -0.016 62.269 62.300 -0.026 0.000 1.249 335 V CB -0.318 31.539 31.823 0.057 0.000 1.371 335 V HN 0.251 nan 8.190 nan 0.000 0.498 336 S N 2.942 118.663 115.700 0.036 0.000 2.719 336 S HA 0.695 5.165 4.470 0.001 0.000 0.285 336 S C 1.652 176.305 174.600 0.089 0.000 1.137 336 S CA -0.041 58.209 58.200 0.084 0.000 1.012 336 S CB 1.557 64.784 63.200 0.046 0.000 1.134 336 S HN 0.593 nan 8.310 nan 0.000 0.544 337 A N 0.211 123.085 122.820 0.090 0.000 1.927 337 A HA -0.101 4.220 4.320 0.001 0.000 0.220 337 A C 2.232 179.873 177.584 0.094 0.000 1.185 337 A CA 2.121 54.206 52.037 0.079 0.000 0.639 337 A CB -1.423 17.616 19.000 0.065 0.000 0.820 337 A HN 1.099 nan 8.150 nan 0.000 0.451 338 V N -0.551 119.425 119.914 0.104 0.000 2.591 338 V HA -0.116 4.004 4.120 0.001 0.000 0.249 338 V C 2.314 178.561 176.094 0.254 0.000 1.053 338 V CA 2.006 64.413 62.300 0.179 0.000 1.068 338 V CB -0.196 31.700 31.823 0.120 0.000 0.689 338 V HN 0.316 nan 8.190 nan 0.000 0.462 339 V N 0.307 120.298 119.914 0.129 0.000 2.427 339 V HA -0.212 3.909 4.120 0.001 0.000 0.248 339 V C 2.420 178.548 176.094 0.055 0.000 1.051 339 V CA 2.172 64.519 62.300 0.079 0.000 1.048 339 V CB -0.536 31.179 31.823 -0.181 0.000 0.666 339 V HN 0.495 nan 8.190 nan 0.000 0.456 340 L N -0.752 120.475 121.223 0.007 0.000 2.046 340 L HA -0.184 4.156 4.340 0.001 0.000 0.208 340 L C 2.434 179.297 176.870 -0.011 0.000 1.077 340 L CA 1.493 56.293 54.840 -0.066 0.000 0.747 340 L CB -0.590 41.396 42.059 -0.122 0.000 0.896 340 L HN 0.312 nan 8.230 nan 0.000 0.432 341 L N -1.412 119.885 121.223 0.123 0.000 2.046 341 L HA -0.275 4.066 4.340 0.001 0.000 0.208 341 L C 2.702 179.616 176.870 0.074 0.000 1.077 341 L CA 1.309 56.287 54.840 0.231 0.000 0.747 341 L CB -0.702 41.599 42.059 0.403 0.000 0.896 341 L HN 0.220 nan 8.230 nan 0.000 0.432 342 Y N 0.744 120.929 120.300 -0.191 0.000 2.165 342 Y HA -0.277 4.273 4.550 0.001 0.000 0.286 342 Y C 2.513 178.221 175.900 -0.320 0.000 1.155 342 Y CA 1.518 59.267 58.100 -0.585 0.000 1.164 342 Y CB -0.348 37.846 38.460 -0.444 0.000 0.978 342 Y HN 0.073 nan 8.280 nan 0.000 0.513 343 M N -0.381 119.025 119.600 -0.323 0.000 2.086 343 M HA -0.182 4.299 4.480 0.001 0.000 0.261 343 M C 2.472 178.588 176.300 -0.306 0.000 1.067 343 M CA 1.899 56.987 55.300 -0.354 0.000 1.116 343 M CB -0.597 31.873 32.600 -0.217 0.000 1.348 343 M HN 0.332 nan 8.290 nan 0.000 0.407 344 A N -0.224 122.405 122.820 -0.319 0.000 1.972 344 A HA -0.127 4.194 4.320 0.001 0.000 0.219 344 A C 2.193 179.580 177.584 -0.328 0.000 1.169 344 A CA 2.067 53.834 52.037 -0.450 0.000 0.635 344 A CB -1.073 17.317 19.000 -1.017 0.000 0.810 344 A HN 0.476 nan 8.150 nan 0.000 0.446 345 T N 0.110 114.524 114.554 -0.233 0.000 2.737 345 T HA -0.175 4.176 4.350 0.001 0.000 0.265 345 T C 2.064 176.759 174.700 -0.009 0.000 1.038 345 T CA 1.698 63.768 62.100 -0.051 0.000 1.144 345 T CB -0.288 68.532 68.868 -0.080 0.000 0.866 345 T HN 0.631 nan 8.240 nan 0.000 0.434 346 Q N 0.268 119.953 119.800 -0.191 0.000 2.096 346 Q HA -0.049 4.292 4.340 0.001 0.000 0.204 346 Q C 2.379 178.324 176.000 -0.091 0.000 0.982 346 Q CA 1.330 57.032 55.803 -0.169 0.000 0.850 346 Q CB -0.403 28.119 28.738 -0.360 0.000 0.901 346 Q HN 0.530 nan 8.270 nan 0.000 0.422 347 I N 0.646 121.163 120.570 -0.088 0.000 2.202 347 I HA -0.246 3.925 4.170 0.001 0.000 0.242 347 I C 2.592 178.660 176.117 -0.081 0.000 1.091 347 I CA 1.296 62.573 61.300 -0.038 0.000 1.368 347 I CB -0.468 37.583 38.000 0.084 0.000 1.058 347 I HN 0.219 nan 8.210 nan 0.000 0.410 348 S N -0.461 115.216 115.700 -0.039 0.000 2.442 348 S HA -0.182 4.289 4.470 0.001 0.000 0.236 348 S C 2.098 176.635 174.600 -0.104 0.000 1.007 348 S CA 1.430 59.517 58.200 -0.188 0.000 0.965 348 S CB -0.480 62.672 63.200 -0.081 0.000 0.773 348 S HN 0.407 nan 8.310 nan 0.000 0.504 349 S N 1.940 117.620 115.700 -0.033 0.000 2.355 349 S HA 0.041 4.511 4.470 0.001 0.000 0.222 349 S C 2.176 176.541 174.600 -0.392 0.000 1.031 349 S CA 1.153 59.218 58.200 -0.225 0.000 0.993 349 S CB -0.935 62.237 63.200 -0.046 0.000 0.859 349 S HN 0.793 nan 8.310 nan 0.000 0.453 350 A N 1.805 124.372 122.820 -0.422 0.000 1.902 350 A HA -0.047 4.274 4.320 0.001 0.000 0.217 350 A C 2.226 179.537 177.584 -0.456 0.000 1.181 350 A CA 1.731 53.385 52.037 -0.639 0.000 0.623 350 A CB -0.566 18.244 19.000 -0.317 0.000 0.818 350 A HN 0.554 nan 8.150 nan 0.000 0.443 351 M N -0.728 118.558 119.600 -0.524 0.000 2.319 351 M HA -0.055 4.426 4.480 0.001 0.000 0.265 351 M C 1.927 177.861 176.300 -0.610 0.000 1.068 351 M CA 1.438 56.238 55.300 -0.833 0.000 1.118 351 M CB -1.299 30.215 32.600 -1.810 0.000 1.395 351 M HN 0.718 nan 8.290 nan 0.000 0.435 352 E N -0.127 119.880 120.200 -0.322 0.000 2.085 352 E HA -0.260 4.091 4.350 0.001 0.000 0.194 352 E C 2.063 178.612 176.600 -0.086 0.000 0.994 352 E CA 1.367 57.718 56.400 -0.082 0.000 0.801 352 E CB -0.249 29.408 29.700 -0.072 0.000 0.743 352 E HN 0.493 nan 8.360 nan 0.000 0.453 353 Y N 1.167 121.304 120.300 -0.271 0.000 2.145 353 Y HA -0.202 4.349 4.550 0.001 0.000 0.286 353 Y C 1.932 177.742 175.900 -0.151 0.000 1.145 353 Y CA 1.828 59.799 58.100 -0.214 0.000 1.148 353 Y CB -0.293 37.943 38.460 -0.373 0.000 0.981 353 Y HN 0.025 nan 8.280 nan 0.000 0.507 354 L N 0.403 121.472 121.223 -0.255 0.000 2.083 354 L HA -0.205 4.136 4.340 0.001 0.000 0.209 354 L C 2.609 179.426 176.870 -0.088 0.000 1.083 354 L CA 1.932 56.643 54.840 -0.215 0.000 0.752 354 L CB -0.708 41.318 42.059 -0.054 0.000 0.899 354 L HN 0.395 nan 8.230 nan 0.000 0.433 355 E N 0.941 121.107 120.200 -0.057 0.000 2.051 355 E HA -0.290 4.060 4.350 0.001 0.000 0.192 355 E C 2.258 178.860 176.600 0.002 0.000 0.991 355 E CA 1.371 57.803 56.400 0.054 0.000 0.799 355 E CB -0.002 29.800 29.700 0.170 0.000 0.748 355 E HN 0.296 nan 8.360 nan 0.000 0.449 356 K N 0.580 120.945 120.400 -0.059 0.000 2.147 356 K HA -0.133 4.188 4.320 0.001 0.000 0.205 356 K C 1.849 178.392 176.600 -0.095 0.000 1.049 356 K CA 1.155 57.404 56.287 -0.065 0.000 0.936 356 K CB 0.066 32.522 32.500 -0.072 0.000 0.722 356 K HN 0.011 nan 8.250 nan 0.000 0.446 357 K N 0.512 120.802 120.400 -0.182 0.000 2.525 357 K HA -0.059 4.262 4.320 0.001 0.000 0.192 357 K C 0.319 176.956 176.600 0.062 0.000 1.029 357 K CA 0.247 56.475 56.287 -0.099 0.000 1.029 357 K CB -0.061 32.292 32.500 -0.245 0.000 0.814 357 K HN 0.182 nan 8.250 nan 0.000 0.503 358 N N 0.086 118.803 118.700 0.029 0.000 2.754 358 N HA -0.194 4.546 4.740 0.001 0.000 0.248 358 N C -1.152 174.342 175.510 -0.027 0.000 1.093 358 N CA 0.515 53.569 53.050 0.008 0.000 0.699 358 N CB -1.527 36.936 38.487 -0.040 0.000 1.016 358 N HN 0.030 nan 8.380 nan 0.000 0.552 359 F N 0.533 120.434 119.950 -0.082 0.000 2.377 359 F HA 0.555 5.083 4.527 0.001 0.000 0.328 359 F C 1.356 177.153 175.800 -0.004 0.000 1.094 359 F CA -0.642 57.322 58.000 -0.060 0.000 1.093 359 F CB 0.801 39.751 39.000 -0.084 0.000 1.214 359 F HN 0.093 nan 8.300 nan 0.000 0.518 360 I N -0.635 120.034 120.570 0.166 0.000 2.693 360 I HA 0.394 4.565 4.170 0.001 0.000 0.303 360 I C 0.236 176.472 176.117 0.198 0.000 1.025 360 I CA -0.625 60.783 61.300 0.181 0.000 1.086 360 I CB 2.014 40.095 38.000 0.134 0.000 1.268 360 I HN 0.628 nan 8.210 nan 0.000 0.440 361 H N 4.234 123.379 119.070 0.126 0.000 2.379 361 H HA 0.264 4.821 4.556 0.001 0.000 0.308 361 H C 0.664 176.014 175.328 0.036 0.000 1.047 361 H CA 1.156 57.269 56.048 0.107 0.000 1.371 361 H CB 0.587 30.399 29.762 0.083 0.000 1.449 361 H HN 0.812 nan 8.280 nan 0.000 0.564 362 R N -0.213 120.424 120.500 0.228 0.000 3.892 362 R HA -0.146 4.195 4.340 0.001 0.000 0.441 362 R C -0.742 175.634 176.300 0.126 0.000 1.052 362 R CA 1.059 57.208 56.100 0.082 0.000 1.190 362 R CB -1.427 28.753 30.300 -0.201 0.000 1.808 362 R HN 0.342 nan 8.270 nan 0.000 0.538 363 D N 0.114 120.734 120.400 0.367 0.000 3.118 363 D HA 0.177 4.818 4.640 0.001 0.000 0.352 363 D C -0.947 175.461 176.300 0.179 0.000 1.498 363 D CA -0.275 53.855 54.000 0.216 0.000 0.759 363 D CB 0.283 41.122 40.800 0.066 0.000 1.251 363 D HN -0.041 nan 8.370 nan 0.000 0.504 364 L N 1.448 122.749 121.223 0.130 0.000 2.462 364 L HA 0.565 4.906 4.340 0.001 0.000 0.272 364 L C 0.543 177.416 176.870 0.005 0.000 1.166 364 L CA 0.589 55.399 54.840 -0.049 0.000 0.880 364 L CB 0.941 43.056 42.059 0.094 0.000 1.142 364 L HN 0.232 nan 8.230 nan 0.000 0.473 365 A N 2.644 125.409 122.820 -0.093 0.000 2.586 365 A HA 0.707 5.028 4.320 0.001 0.000 0.291 365 A C 0.346 177.907 177.584 -0.037 0.000 1.062 365 A CA -0.051 51.910 52.037 -0.127 0.000 0.666 365 A CB 0.275 18.824 19.000 -0.752 0.000 1.281 365 A HN 0.664 nan 8.150 nan 0.000 0.421 366 A N 0.642 123.517 122.820 0.092 0.000 1.930 366 A HA -0.092 4.229 4.320 0.001 0.000 0.217 366 A C 1.942 179.536 177.584 0.017 0.000 1.175 366 A CA 1.874 53.947 52.037 0.062 0.000 0.627 366 A CB -0.600 18.476 19.000 0.126 0.000 0.815 366 A HN 1.116 nan 8.150 nan 0.000 0.443 367 R N -0.658 119.837 120.500 -0.009 0.000 2.193 367 R HA -0.061 4.280 4.340 0.001 0.000 0.229 367 R C 0.162 176.444 176.300 -0.031 0.000 1.110 367 R CA 1.588 57.677 56.100 -0.017 0.000 0.988 367 R CB -0.491 29.768 30.300 -0.068 0.000 0.871 367 R HN 0.329 nan 8.270 nan 0.000 0.458 368 N N 0.108 118.757 118.700 -0.085 0.000 2.251 368 N HA 0.122 4.862 4.740 0.001 0.000 0.217 368 N C -0.799 174.641 175.510 -0.117 0.000 1.124 368 N CA -0.079 52.912 53.050 -0.098 0.000 0.843 368 N CB 0.441 38.853 38.487 -0.124 0.000 1.024 368 N HN 0.168 nan 8.380 nan 0.000 0.501 369 C N 0.543 119.792 119.300 -0.085 0.000 2.454 369 C HA 0.621 5.082 4.460 0.001 0.000 0.336 369 C C 0.272 175.213 174.990 -0.081 0.000 1.189 369 C CA -0.919 58.040 59.018 -0.099 0.000 1.877 369 C CB 1.075 28.758 27.740 -0.095 0.000 2.348 369 C HN 0.180 nan 8.230 nan 0.000 0.508 370 L N 1.664 122.820 121.223 -0.110 0.000 2.341 370 L HA 0.786 5.127 4.340 0.001 0.000 0.267 370 L C -0.777 176.000 176.870 -0.157 0.000 1.009 370 L CA -0.612 54.150 54.840 -0.130 0.000 0.819 370 L CB 1.659 43.618 42.059 -0.167 0.000 1.323 370 L HN 0.335 nan 8.230 nan 0.000 0.425 371 V N 0.921 120.725 119.914 -0.183 0.000 2.495 371 V HA 0.728 4.848 4.120 0.001 0.000 0.298 371 V C 0.435 176.456 176.094 -0.123 0.000 1.031 371 V CA -0.334 61.816 62.300 -0.251 0.000 0.871 371 V CB 1.431 32.911 31.823 -0.571 0.000 0.988 371 V HN 0.921 nan 8.190 nan 0.000 0.432 372 G N 2.487 111.240 108.800 -0.078 0.000 2.990 372 G HA2 0.503 4.464 3.960 0.001 0.000 0.208 372 G HA3 0.503 4.464 3.960 0.001 0.000 0.208 372 G C -0.456 174.531 174.900 0.146 0.000 1.334 372 G CA -0.505 44.623 45.100 0.047 0.000 1.024 372 G HN 0.525 nan 8.290 nan 0.000 0.574 373 E N 0.982 121.275 120.200 0.155 0.000 2.398 373 E HA 0.048 4.399 4.350 0.001 0.000 0.263 373 E C -0.142 176.463 176.600 0.008 0.000 1.046 373 E CA 0.049 56.542 56.400 0.155 0.000 0.908 373 E CB 0.416 30.191 29.700 0.125 0.000 0.963 373 E HN 0.425 nan 8.360 nan 0.000 0.431 374 N N 1.775 120.411 118.700 -0.107 0.000 2.754 374 N HA -0.229 4.512 4.740 0.001 0.000 0.248 374 N C -0.615 174.880 175.510 -0.025 0.000 1.093 374 N CA 1.283 54.259 53.050 -0.123 0.000 0.699 374 N CB -2.034 36.470 38.487 0.028 0.000 1.016 374 N HN 0.708 nan 8.380 nan 0.000 0.552 375 H N -3.697 115.396 119.070 0.039 0.000 2.861 375 H HA -0.216 4.341 4.556 0.001 0.000 0.289 375 H C 0.514 175.841 175.328 -0.002 0.000 1.176 375 H CA 0.767 56.827 56.048 0.020 0.000 1.146 375 H CB -1.142 28.733 29.762 0.189 0.000 1.330 375 H HN 0.378 nan 8.280 nan 0.000 0.379 376 L N 1.109 122.354 121.223 0.037 0.000 2.499 376 L HA 0.288 4.629 4.340 0.001 0.000 0.273 376 L C -0.095 176.688 176.870 -0.144 0.000 1.195 376 L CA 0.227 55.041 54.840 -0.043 0.000 0.882 376 L CB 0.662 42.716 42.059 -0.007 0.000 1.133 376 L HN 0.113 nan 8.230 nan 0.000 0.483 377 V N 5.734 125.525 119.914 -0.205 0.000 2.588 377 V HA 0.560 4.680 4.120 0.001 0.000 0.304 377 V C -0.318 175.689 176.094 -0.145 0.000 1.042 377 V CA -0.903 61.282 62.300 -0.192 0.000 0.877 377 V CB 1.846 33.533 31.823 -0.227 0.000 0.996 377 V HN 0.730 nan 8.190 nan 0.000 0.425 378 K N 3.032 123.362 120.400 -0.116 0.000 2.427 378 K HA 0.645 4.966 4.320 0.001 0.000 0.252 378 K C -1.216 175.337 176.600 -0.079 0.000 0.931 378 K CA -0.837 55.405 56.287 -0.075 0.000 0.793 378 K CB 2.836 35.306 32.500 -0.050 0.000 1.211 378 K HN 0.397 nan 8.250 nan 0.000 0.426 379 V N 2.193 122.072 119.914 -0.058 0.000 2.637 379 V HA 0.328 4.449 4.120 0.001 0.000 0.296 379 V C 0.341 176.370 176.094 -0.109 0.000 1.046 379 V CA 0.121 62.357 62.300 -0.107 0.000 1.066 379 V CB 0.967 32.724 31.823 -0.110 0.000 0.968 379 V HN 0.982 nan 8.190 nan 0.000 0.483 380 A N 3.030 125.670 122.820 -0.301 0.000 2.486 380 A HA 0.783 5.104 4.320 0.001 0.000 0.277 380 A C -0.533 176.573 177.584 -0.796 0.000 1.282 380 A CA -0.580 51.161 52.037 -0.494 0.000 0.784 380 A CB 0.853 19.719 19.000 -0.224 0.000 1.350 380 A HN 0.747 nan 8.150 nan 0.000 0.454 381 D N -1.294 118.698 120.400 -0.680 0.000 3.515 381 D HA -0.126 4.515 4.640 0.001 0.000 0.247 381 D C -0.570 175.339 176.300 -0.652 0.000 1.084 381 D CA 1.015 54.742 54.000 -0.455 0.000 1.030 381 D CB -1.456 39.206 40.800 -0.230 0.000 0.946 381 D HN 0.438 nan 8.370 nan 0.000 0.420 382 F N -0.571 119.267 119.950 -0.187 0.000 2.647 382 F HA 0.314 4.842 4.527 0.001 0.000 0.300 382 F C 2.298 177.954 175.800 -0.241 0.000 1.106 382 F CA -0.048 57.776 58.000 -0.293 0.000 1.313 382 F CB 0.598 39.466 39.000 -0.220 0.000 1.007 382 F HN 0.347 nan 8.300 nan 0.000 0.536 383 G N 0.463 109.208 108.800 -0.093 0.000 2.475 383 G HA2 -0.218 3.743 3.960 0.001 0.000 0.220 383 G HA3 -0.218 3.743 3.960 0.001 0.000 0.220 383 G C 1.328 176.175 174.900 -0.089 0.000 1.125 383 G CA 0.999 46.055 45.100 -0.074 0.000 0.755 383 G HN 0.263 nan 8.290 nan 0.000 0.565 384 L N 1.145 122.282 121.223 -0.144 0.000 2.640 384 L HA 0.331 4.672 4.340 0.001 0.000 0.230 384 L C 1.122 177.866 176.870 -0.210 0.000 1.123 384 L CA -0.092 54.648 54.840 -0.166 0.000 0.900 384 L CB 0.550 42.509 42.059 -0.166 0.000 1.146 384 L HN -0.048 nan 8.230 nan 0.000 0.484 385 S N 0.342 115.942 115.700 -0.166 0.000 2.603 385 S HA 0.571 5.042 4.470 0.001 0.000 0.268 385 S C 0.179 174.741 174.600 -0.064 0.000 1.317 385 S CA -0.467 57.684 58.200 -0.082 0.000 1.012 385 S CB 1.123 64.350 63.200 0.045 0.000 0.926 385 S HN 0.088 nan 8.310 nan 0.000 0.539 386 R N 0.934 121.416 120.500 -0.031 0.000 2.535 386 R HA 0.287 4.628 4.340 0.001 0.000 0.274 386 R C -1.697 174.301 176.300 -0.503 0.000 1.090 386 R CA -0.751 55.202 56.100 -0.245 0.000 0.930 386 R CB 1.311 31.377 30.300 -0.389 0.000 1.223 386 R HN 0.544 nan 8.270 nan 0.000 0.441 387 L N 4.208 124.948 121.223 -0.805 0.000 2.361 387 L HA 0.315 4.656 4.340 0.001 0.000 0.278 387 L C -0.079 176.498 176.870 -0.488 0.000 1.113 387 L CA 0.351 54.545 54.840 -1.078 0.000 0.849 387 L CB 0.442 41.968 42.059 -0.890 0.000 1.155 387 L HN 0.461 nan 8.230 nan 0.000 0.452 388 M N 4.355 123.735 119.600 -0.366 0.000 2.217 388 M HA 0.175 4.655 4.480 0.001 0.000 0.354 388 M C 1.265 177.493 176.300 -0.120 0.000 1.225 388 M CA 0.135 55.339 55.300 -0.160 0.000 1.137 388 M CB 0.777 33.330 32.600 -0.079 0.000 1.576 388 M HN 0.804 nan 8.290 nan 0.000 0.461 389 T N -0.947 113.572 114.554 -0.059 0.000 3.040 389 T HA 0.298 4.648 4.350 0.001 0.000 0.252 389 T C 0.885 175.579 174.700 -0.011 0.000 1.064 389 T CA 0.371 62.449 62.100 -0.036 0.000 1.110 389 T CB 0.205 69.060 68.868 -0.020 0.000 0.921 389 T HN 0.701 nan 8.240 nan 0.000 0.480 390 G N 0.113 108.919 108.800 0.010 0.000 3.175 390 G HA2 0.476 4.437 3.960 0.001 0.000 0.255 390 G HA3 0.476 4.437 3.960 0.001 0.000 0.255 390 G C -0.462 174.454 174.900 0.027 0.000 1.352 390 G CA -0.403 44.708 45.100 0.018 0.000 1.037 390 G HN -0.021 nan 8.290 nan 0.000 0.556 391 D N -0.366 120.052 120.400 0.030 0.000 2.277 391 D HA 0.069 4.710 4.640 0.001 0.000 0.208 391 D C 1.302 177.638 176.300 0.061 0.000 0.962 391 D CA 1.311 55.334 54.000 0.038 0.000 0.865 391 D CB 0.244 41.061 40.800 0.028 0.000 0.939 391 D HN 0.455 nan 8.370 nan 0.000 0.510 392 T N -2.656 111.939 114.554 0.069 0.000 2.893 392 T HA 0.455 4.805 4.350 0.001 0.000 0.291 392 T C -0.917 173.878 174.700 0.159 0.000 1.028 392 T CA -0.978 61.182 62.100 0.101 0.000 0.995 392 T CB 2.193 71.092 68.868 0.052 0.000 1.051 392 T HN -0.003 nan 8.240 nan 0.000 0.470 393 Y N 1.084 121.439 120.300 0.091 0.000 2.377 393 Y HA 0.574 5.125 4.550 0.001 0.000 0.339 393 Y C -0.570 175.428 175.900 0.163 0.000 1.011 393 Y CA -0.539 57.620 58.100 0.098 0.000 1.093 393 Y CB 1.908 40.415 38.460 0.078 0.000 1.201 393 Y HN 0.804 nan 8.280 nan 0.000 0.455 394 T N 6.580 120.740 114.554 -0.658 0.000 2.801 394 T HA 0.612 4.963 4.350 0.001 0.000 0.306 394 T C -0.129 174.116 174.700 -0.758 0.000 1.020 394 T CA -0.455 61.365 62.100 -0.466 0.000 0.948 394 T CB 0.330 69.068 68.868 -0.217 0.000 0.962 394 T HN 0.823 nan 8.240 nan 0.000 0.465 395 A N 3.731 126.339 122.820 -0.353 0.000 2.366 395 A HA 0.425 4.746 4.320 0.001 0.000 0.249 395 A C 0.647 178.253 177.584 0.037 0.000 1.084 395 A CA -0.649 51.355 52.037 -0.055 0.000 0.794 395 A CB 0.043 19.258 19.000 0.357 0.000 1.034 395 A HN 0.953 nan 8.150 nan 0.000 0.491 396 H N 0.393 119.514 119.070 0.086 0.000 2.771 396 H HA 0.479 5.036 4.556 0.001 0.000 0.364 396 H C 0.254 175.618 175.328 0.060 0.000 1.133 396 H CA 0.049 56.129 56.048 0.054 0.000 1.423 396 H CB 0.458 30.252 29.762 0.052 0.000 1.425 396 H HN 0.701 nan 8.280 nan 0.000 0.606 397 A N 1.084 123.920 122.820 0.027 0.000 2.477 397 A HA 0.418 4.738 4.320 0.001 0.000 0.246 397 A C 1.556 179.094 177.584 -0.078 0.000 1.078 397 A CA 0.491 52.505 52.037 -0.040 0.000 0.770 397 A CB -0.660 18.353 19.000 0.023 0.000 1.011 397 A HN 1.483 nan 8.150 nan 0.000 0.494 398 G N 0.573 109.273 108.800 -0.167 0.000 2.217 398 G HA2 0.135 4.095 3.960 0.001 0.000 0.246 398 G HA3 0.135 4.095 3.960 0.001 0.000 0.246 398 G C 0.643 175.375 174.900 -0.281 0.000 0.990 398 G CA 0.348 45.360 45.100 -0.146 0.000 0.627 398 G HN 2.239 nan 8.290 nan 0.000 0.522 399 A N 0.996 123.446 122.820 -0.616 0.000 2.524 399 A HA 0.512 4.833 4.320 0.001 0.000 0.250 399 A C 0.627 177.709 177.584 -0.836 0.000 1.078 399 A CA 0.506 52.156 52.037 -0.645 0.000 0.761 399 A CB 0.291 18.906 19.000 -0.642 0.000 1.012 399 A HN 0.254 nan 8.150 nan 0.000 0.500 400 K N 2.442 122.512 120.400 -0.550 0.000 2.156 400 K HA 0.539 4.860 4.320 0.001 0.000 0.271 400 K C -0.987 175.357 176.600 -0.427 0.000 0.995 400 K CA 0.165 56.133 56.287 -0.530 0.000 0.890 400 K CB 1.047 33.422 32.500 -0.209 0.000 1.073 400 K HN 0.592 nan 8.250 nan 0.000 0.454 401 F N 2.268 122.255 119.950 0.063 0.000 2.556 401 F HA 0.345 4.873 4.527 0.001 0.000 0.327 401 F C -1.568 174.304 175.800 0.121 0.000 1.059 401 F CA -2.492 55.575 58.000 0.111 0.000 0.953 401 F CB 1.123 40.230 39.000 0.179 0.000 1.227 401 F HN 0.309 nan 8.300 nan 0.000 0.478 402 P HA 0.115 nan 4.420 nan 0.000 0.269 402 P C 0.884 178.435 177.300 0.418 0.000 1.263 402 P CA 0.116 63.426 63.100 0.349 0.000 0.813 402 P CB 0.502 32.379 31.700 0.296 0.000 0.868 403 I N 2.815 123.563 120.570 0.296 0.000 2.194 403 I HA -0.252 3.919 4.170 0.001 0.000 0.246 403 I C 1.892 178.096 176.117 0.145 0.000 1.093 403 I CA 1.678 63.086 61.300 0.181 0.000 1.355 403 I CB -0.675 37.370 38.000 0.075 0.000 1.046 403 I HN 0.404 nan 8.210 nan 0.000 0.413 404 K N -0.601 119.908 120.400 0.183 0.000 2.365 404 K HA -0.131 4.190 4.320 0.001 0.000 0.199 404 K C 1.668 178.250 176.600 -0.030 0.000 1.045 404 K CA 0.972 57.238 56.287 -0.036 0.000 0.962 404 K CB 0.014 32.339 32.500 -0.292 0.000 0.759 404 K HN 0.462 nan 8.250 nan 0.000 0.469 405 W N 1.194 122.636 121.300 0.236 0.000 3.127 405 W HA 0.127 4.788 4.660 0.001 0.000 0.344 405 W C -0.083 176.609 176.519 0.289 0.000 1.151 405 W CA -0.182 57.343 57.345 0.300 0.000 1.765 405 W CB 0.505 30.115 29.460 0.250 0.000 1.085 405 W HN -0.197 nan 8.180 nan 0.000 0.596 406 T N 1.544 116.280 114.554 0.303 0.000 2.767 406 T HA 0.502 4.853 4.350 0.001 0.000 0.288 406 T C 0.467 174.919 174.700 -0.414 0.000 0.963 406 T CA -0.307 61.823 62.100 0.050 0.000 1.019 406 T CB 1.883 70.802 68.868 0.085 0.000 0.923 406 T HN -0.018 nan 8.240 nan 0.000 0.468 407 A N 5.512 127.928 122.820 -0.674 0.000 2.507 407 A HA 0.331 4.652 4.320 0.001 0.000 0.235 407 A C -1.083 175.912 177.584 -0.982 0.000 1.070 407 A CA -1.026 50.222 52.037 -1.315 0.000 0.768 407 A CB -0.186 18.366 19.000 -0.746 0.000 1.011 407 A HN 0.518 nan 8.150 nan 0.000 0.502 408 P HA -0.215 nan 4.420 nan 0.000 0.215 408 P C 1.354 178.317 177.300 -0.562 0.000 1.157 408 P CA 1.713 64.356 63.100 -0.762 0.000 0.868 408 P CB 0.004 30.866 31.700 -1.396 0.000 0.788 409 E N -0.191 119.633 120.200 -0.627 0.000 2.204 409 E HA -0.106 4.244 4.350 0.001 0.000 0.195 409 E C 1.552 177.890 176.600 -0.437 0.000 0.990 409 E CA 1.418 57.582 56.400 -0.393 0.000 0.821 409 E CB -1.068 28.488 29.700 -0.240 0.000 0.750 409 E HN 0.180 nan 8.360 nan 0.000 0.477 410 S N 1.283 116.611 115.700 -0.620 0.000 2.362 410 S HA 0.062 4.533 4.470 0.001 0.000 0.221 410 S C 2.183 176.473 174.600 -0.515 0.000 1.032 410 S CA 0.673 58.342 58.200 -0.885 0.000 0.973 410 S CB -0.270 62.138 63.200 -1.319 0.000 0.849 410 S HN 0.174 nan 8.310 nan 0.000 0.465 411 L N 1.143 122.144 121.223 -0.371 0.000 2.042 411 L HA -0.157 4.184 4.340 0.001 0.000 0.210 411 L C 2.723 179.402 176.870 -0.318 0.000 1.076 411 L CA 1.408 56.146 54.840 -0.170 0.000 0.749 411 L CB -0.581 41.395 42.059 -0.138 0.000 0.893 411 L HN 0.350 nan 8.230 nan 0.000 0.432 412 A N -1.293 121.185 122.820 -0.570 0.000 1.903 412 A HA -0.080 4.240 4.320 0.001 0.000 0.213 412 A C 1.487 178.670 177.584 -0.669 0.000 1.185 412 A CA 0.960 52.468 52.037 -0.881 0.000 0.628 412 A CB -0.283 17.877 19.000 -1.400 0.000 0.830 412 A HN 0.497 nan 8.150 nan 0.000 0.446 413 Y N -1.684 118.524 120.300 -0.153 0.000 2.641 413 Y HA 0.198 4.748 4.550 0.001 0.000 0.248 413 Y C 0.474 176.309 175.900 -0.108 0.000 1.170 413 Y CA -0.393 57.637 58.100 -0.117 0.000 1.201 413 Y CB 0.392 38.782 38.460 -0.116 0.000 1.232 413 Y HN 0.286 nan 8.280 nan 0.000 0.537 414 N N 0.626 119.317 118.700 -0.015 0.000 2.678 414 N HA -0.178 4.562 4.740 0.001 0.000 0.249 414 N C -1.016 174.427 175.510 -0.112 0.000 1.119 414 N CA 0.876 53.935 53.050 0.015 0.000 0.718 414 N CB -0.736 37.874 38.487 0.204 0.000 1.060 414 N HN 0.155 nan 8.380 nan 0.000 0.552 415 K N 0.264 120.509 120.400 -0.258 0.000 2.227 415 K HA 0.441 4.762 4.320 0.001 0.000 0.280 415 K C 0.064 176.411 176.600 -0.421 0.000 1.041 415 K CA -0.095 56.081 56.287 -0.186 0.000 0.905 415 K CB 0.459 32.907 32.500 -0.088 0.000 1.068 415 K HN 0.036 nan 8.250 nan 0.000 0.470 416 F N -0.027 119.918 119.950 -0.009 0.000 2.577 416 F HA 0.469 4.997 4.527 0.001 0.000 0.318 416 F C 0.678 176.526 175.800 0.079 0.000 1.065 416 F CA -0.361 57.656 58.000 0.027 0.000 0.929 416 F CB 2.182 41.234 39.000 0.087 0.000 1.237 416 F HN 0.630 nan 8.300 nan 0.000 0.468 417 S N 0.712 116.567 115.700 0.257 0.000 2.703 417 S HA 0.355 4.826 4.470 0.001 0.000 0.273 417 S C -0.071 174.651 174.600 0.204 0.000 1.178 417 S CA -0.713 57.599 58.200 0.186 0.000 0.838 417 S CB 0.886 64.152 63.200 0.111 0.000 1.178 417 S HN 0.540 nan 8.310 nan 0.000 0.494 418 I N 1.346 122.024 120.570 0.180 0.000 2.614 418 I HA 0.084 4.255 4.170 0.001 0.000 0.258 418 I C 1.837 178.081 176.117 0.213 0.000 1.189 418 I CA 1.411 62.857 61.300 0.243 0.000 1.462 418 I CB -0.421 37.715 38.000 0.226 0.000 1.092 418 I HN 0.561 nan 8.210 nan 0.000 0.442 419 K N 0.345 120.822 120.400 0.127 0.000 2.155 419 K HA 0.010 4.330 4.320 0.001 0.000 0.203 419 K C 2.269 178.961 176.600 0.154 0.000 1.052 419 K CA 1.374 57.713 56.287 0.086 0.000 0.948 419 K CB -0.734 31.799 32.500 0.055 0.000 0.728 419 K HN 0.542 nan 8.250 nan 0.000 0.448 420 S N 1.008 116.807 115.700 0.165 0.000 2.428 420 S HA -0.088 4.383 4.470 0.001 0.000 0.230 420 S C 1.441 176.250 174.600 0.348 0.000 1.014 420 S CA 0.861 59.178 58.200 0.195 0.000 0.957 420 S CB -0.108 63.141 63.200 0.081 0.000 0.784 420 S HN 0.108 nan 8.310 nan 0.000 0.499 421 D N 1.757 122.385 120.400 0.381 0.000 2.144 421 D HA -0.019 4.622 4.640 0.001 0.000 0.199 421 D C 2.054 178.698 176.300 0.573 0.000 0.984 421 D CA 0.790 55.092 54.000 0.504 0.000 0.834 421 D CB -0.491 40.650 40.800 0.568 0.000 0.955 421 D HN 0.303 nan 8.370 nan 0.000 0.465 422 V N 0.793 120.870 119.914 0.272 0.000 2.343 422 V HA -0.198 3.922 4.120 0.001 0.000 0.247 422 V C 2.151 178.415 176.094 0.283 0.000 1.051 422 V CA 1.244 63.518 62.300 -0.044 0.000 1.036 422 V CB -0.411 31.217 31.823 -0.324 0.000 0.654 422 V HN 0.399 nan 8.190 nan 0.000 0.451 423 W N 1.150 122.570 121.300 0.199 0.000 2.355 423 W HA -0.233 4.428 4.660 0.001 0.000 0.309 423 W C 2.477 179.245 176.519 0.415 0.000 1.206 423 W CA 2.398 59.931 57.345 0.313 0.000 1.284 423 W CB -0.552 29.032 29.460 0.206 0.000 1.145 423 W HN 0.296 nan 8.180 nan 0.000 0.502 424 A N 0.248 123.505 122.820 0.729 0.000 1.902 424 A HA -0.252 4.069 4.320 0.001 0.000 0.217 424 A C 1.950 179.859 177.584 0.542 0.000 1.181 424 A CA 1.699 54.136 52.037 0.666 0.000 0.623 424 A CB -1.663 17.683 19.000 0.577 0.000 0.818 424 A HN 0.370 nan 8.150 nan 0.000 0.443 425 F N 1.305 121.477 119.950 0.370 0.000 2.161 425 F HA -0.090 4.438 4.527 0.001 0.000 0.300 425 F C 2.274 178.176 175.800 0.170 0.000 1.089 425 F CA 1.484 59.652 58.000 0.279 0.000 1.282 425 F CB -0.654 38.576 39.000 0.383 0.000 1.010 425 F HN 0.206 nan 8.300 nan 0.000 0.485 426 G N -0.100 108.792 108.800 0.152 0.000 2.440 426 G HA2 -0.236 3.725 3.960 0.001 0.000 0.218 426 G HA3 -0.236 3.725 3.960 0.001 0.000 0.218 426 G C 1.705 176.662 174.900 0.094 0.000 1.154 426 G CA 1.308 46.291 45.100 -0.196 0.000 0.767 426 G HN 0.354 nan 8.290 nan 0.000 0.552 427 V N 0.917 121.086 119.914 0.426 0.000 2.358 427 V HA -0.103 4.017 4.120 0.001 0.000 0.246 427 V C 2.635 178.882 176.094 0.256 0.000 1.047 427 V CA 1.459 63.961 62.300 0.337 0.000 1.035 427 V CB -0.511 31.351 31.823 0.066 0.000 0.658 427 V HN 0.367 nan 8.190 nan 0.000 0.452 428 L N 0.015 121.368 121.223 0.218 0.000 2.079 428 L HA -0.148 4.193 4.340 0.001 0.000 0.210 428 L C 2.160 178.979 176.870 -0.085 0.000 1.081 428 L CA 1.795 56.705 54.840 0.116 0.000 0.752 428 L CB -0.827 41.237 42.059 0.010 0.000 0.896 428 L HN 0.213 nan 8.230 nan 0.000 0.433 429 L N -2.023 119.032 121.223 -0.279 0.000 2.042 429 L HA -0.259 4.081 4.340 0.001 0.000 0.210 429 L C 2.426 179.270 176.870 -0.042 0.000 1.076 429 L CA 1.864 56.535 54.840 -0.282 0.000 0.749 429 L CB -0.632 41.227 42.059 -0.333 0.000 0.893 429 L HN 0.514 nan 8.230 nan 0.000 0.432 430 W N 1.149 122.399 121.300 -0.083 0.000 2.381 430 W HA -0.165 4.496 4.660 0.001 0.000 0.301 430 W C 2.423 178.932 176.519 -0.017 0.000 1.205 430 W CA 1.398 58.742 57.345 -0.001 0.000 1.285 430 W CB 0.075 29.604 29.460 0.115 0.000 1.133 430 W HN 0.086 nan 8.180 nan 0.000 0.521 431 E N 0.178 120.553 120.200 0.292 0.000 2.085 431 E HA -0.272 4.079 4.350 0.001 0.000 0.194 431 E C 2.088 178.650 176.600 -0.063 0.000 0.994 431 E CA 1.882 58.374 56.400 0.153 0.000 0.801 431 E CB -0.520 29.335 29.700 0.258 0.000 0.743 431 E HN 0.380 nan 8.360 nan 0.000 0.453 432 I N 1.081 121.585 120.570 -0.110 0.000 2.202 432 I HA -0.252 3.919 4.170 0.001 0.000 0.242 432 I C 2.586 178.485 176.117 -0.362 0.000 1.091 432 I CA 0.944 62.106 61.300 -0.230 0.000 1.368 432 I CB -0.331 37.531 38.000 -0.229 0.000 1.058 432 I HN 0.076 nan 8.210 nan 0.000 0.410 433 A N 0.527 123.169 122.820 -0.297 0.000 1.972 433 A HA -0.205 4.116 4.320 0.001 0.000 0.219 433 A C 2.206 179.599 177.584 -0.319 0.000 1.169 433 A CA 2.274 54.134 52.037 -0.296 0.000 0.635 433 A CB -1.028 17.832 19.000 -0.232 0.000 0.810 433 A HN 0.543 nan 8.150 nan 0.000 0.446 434 T N -6.196 108.112 114.554 -0.409 0.000 3.122 434 T HA 0.223 4.573 4.350 0.001 0.000 0.250 434 T C 0.272 174.955 174.700 -0.028 0.000 1.067 434 T CA 0.175 62.077 62.100 -0.331 0.000 0.966 434 T CB -0.750 67.690 68.868 -0.713 0.000 1.002 434 T HN 0.510 nan 8.240 nan 0.000 0.542 435 Y N 1.302 121.507 120.300 -0.160 0.000 3.305 435 Y HA -0.130 4.420 4.550 0.001 0.000 0.212 435 Y C 1.415 177.282 175.900 -0.054 0.000 1.248 435 Y CA 0.816 58.863 58.100 -0.089 0.000 1.359 435 Y CB -2.050 36.358 38.460 -0.087 0.000 1.407 435 Y HN 0.702 nan 8.280 nan 0.000 0.572 436 G N -0.898 107.922 108.800 0.033 0.000 2.130 436 G HA2 -0.299 3.662 3.960 0.001 0.000 0.216 436 G HA3 -0.299 3.662 3.960 0.001 0.000 0.216 436 G C 0.208 175.178 174.900 0.117 0.000 0.999 436 G CA -0.106 45.050 45.100 0.093 0.000 0.686 436 G HN 0.398 nan 8.290 nan 0.000 0.515 437 M N 1.031 120.671 119.600 0.067 0.000 2.248 437 M HA 0.305 4.786 4.480 0.001 0.000 0.337 437 M C 1.313 177.807 176.300 0.324 0.000 1.121 437 M CA 0.321 55.707 55.300 0.143 0.000 1.155 437 M CB 0.875 33.504 32.600 0.049 0.000 1.514 437 M HN 0.282 nan 8.290 nan 0.000 0.452 438 S N 2.997 118.872 115.700 0.293 0.000 2.531 438 S HA 0.260 4.731 4.470 0.001 0.000 0.279 438 S C -2.273 172.468 174.600 0.234 0.000 1.305 438 S CA -1.428 56.937 58.200 0.274 0.000 1.058 438 S CB 0.324 63.646 63.200 0.202 0.000 0.899 438 S HN 0.292 nan 8.310 nan 0.000 0.493 439 P HA 0.120 nan 4.420 nan 0.000 0.270 439 P C -0.819 176.297 177.300 -0.307 0.000 1.223 439 P CA 0.065 62.873 63.100 -0.488 0.000 0.785 439 P CB -0.093 31.185 31.700 -0.704 0.000 0.923 440 Y N -1.387 118.604 120.300 -0.515 0.000 2.980 440 Y HA -0.173 4.377 4.550 0.001 0.000 0.199 440 Y C -1.475 174.368 175.900 -0.095 0.000 1.319 440 Y CA -0.492 57.454 58.100 -0.257 0.000 0.877 440 Y CB -2.213 36.121 38.460 -0.211 0.000 1.259 440 Y HN 0.362 nan 8.280 nan 0.000 0.437 441 P HA 0.111 nan 4.420 nan 0.000 0.260 441 P C 1.237 178.591 177.300 0.089 0.000 1.185 441 P CA 1.804 64.969 63.100 0.108 0.000 0.763 441 P CB 1.194 32.990 31.700 0.160 0.000 0.776 442 G N 3.630 112.473 108.800 0.071 0.000 2.383 442 G HA2 -0.278 3.682 3.960 0.001 0.000 0.229 442 G HA3 -0.278 3.682 3.960 0.001 0.000 0.229 442 G C 0.187 175.102 174.900 0.025 0.000 1.089 442 G CA -0.098 45.030 45.100 0.046 0.000 0.640 442 G HN 0.517 nan 8.290 nan 0.000 0.510 443 I N 3.225 123.810 120.570 0.025 0.000 2.618 443 I HA 0.196 4.367 4.170 0.001 0.000 0.284 443 I C 0.222 176.329 176.117 -0.017 0.000 1.146 443 I CA -0.235 61.055 61.300 -0.017 0.000 1.425 443 I CB 0.452 38.436 38.000 -0.026 0.000 1.383 443 I HN 0.115 nan 8.210 nan 0.000 0.562 444 D N 6.049 126.429 120.400 -0.033 0.000 2.372 444 D HA 0.057 4.698 4.640 0.001 0.000 0.243 444 D C 1.126 177.396 176.300 -0.049 0.000 1.121 444 D CA -0.239 53.745 54.000 -0.027 0.000 0.898 444 D CB 1.162 41.947 40.800 -0.026 0.000 1.202 444 D HN 0.308 nan 8.370 nan 0.000 0.428 445 L N 1.429 122.632 121.223 -0.033 0.000 2.127 445 L HA -0.207 4.133 4.340 0.001 0.000 0.211 445 L C 2.325 179.159 176.870 -0.059 0.000 1.089 445 L CA 1.410 56.220 54.840 -0.049 0.000 0.757 445 L CB -0.648 41.407 42.059 -0.008 0.000 0.899 445 L HN 0.292 nan 8.230 nan 0.000 0.434 446 S N -1.203 114.472 115.700 -0.043 0.000 2.507 446 S HA -0.153 4.318 4.470 0.001 0.000 0.235 446 S C 1.715 176.292 174.600 -0.039 0.000 0.988 446 S CA 0.747 58.924 58.200 -0.037 0.000 0.944 446 S CB -0.171 63.011 63.200 -0.030 0.000 0.762 446 S HN 0.461 nan 8.310 nan 0.000 0.526 447 Q N 0.026 119.789 119.800 -0.063 0.000 2.319 447 Q HA 0.291 4.632 4.340 0.001 0.000 0.209 447 Q C 1.786 177.726 176.000 -0.100 0.000 0.884 447 Q CA -0.003 55.757 55.803 -0.072 0.000 0.938 447 Q CB -0.031 28.651 28.738 -0.092 0.000 1.098 447 Q HN 0.305 nan 8.270 nan 0.000 0.517 448 V N -0.014 119.818 119.914 -0.136 0.000 2.295 448 V HA -0.286 3.835 4.120 0.001 0.000 0.246 448 V C 1.735 177.757 176.094 -0.120 0.000 1.049 448 V CA 1.962 64.121 62.300 -0.236 0.000 1.024 448 V CB -0.528 31.068 31.823 -0.378 0.000 0.648 448 V HN 0.426 nan 8.190 nan 0.000 0.447 449 Y N 1.219 121.440 120.300 -0.131 0.000 2.181 449 Y HA -0.242 4.308 4.550 0.001 0.000 0.288 449 Y C 2.543 178.447 175.900 0.007 0.000 1.146 449 Y CA 2.131 60.193 58.100 -0.064 0.000 1.164 449 Y CB -0.181 38.230 38.460 -0.081 0.000 0.982 449 Y HN 0.373 nan 8.280 nan 0.000 0.515 450 E N 0.218 120.464 120.200 0.078 0.000 2.070 450 E HA -0.257 4.093 4.350 0.001 0.000 0.197 450 E C 2.208 178.764 176.600 -0.073 0.000 1.004 450 E CA 1.839 58.243 56.400 0.007 0.000 0.805 450 E CB -0.415 29.293 29.700 0.015 0.000 0.744 450 E HN 0.498 nan 8.360 nan 0.000 0.451 451 L N 0.621 121.801 121.223 -0.072 0.000 2.046 451 L HA -0.206 4.134 4.340 0.001 0.000 0.208 451 L C 2.531 179.438 176.870 0.062 0.000 1.077 451 L CA 0.927 55.742 54.840 -0.042 0.000 0.747 451 L CB -0.473 41.505 42.059 -0.134 0.000 0.896 451 L HN 0.179 nan 8.230 nan 0.000 0.432 452 L N -0.409 120.838 121.223 0.040 0.000 2.042 452 L HA -0.237 4.104 4.340 0.001 0.000 0.210 452 L C 2.558 179.446 176.870 0.029 0.000 1.076 452 L CA 1.325 56.247 54.840 0.137 0.000 0.749 452 L CB -0.538 41.614 42.059 0.155 0.000 0.893 452 L HN 0.325 nan 8.230 nan 0.000 0.432 453 E N 0.686 120.766 120.200 -0.199 0.000 2.204 453 E HA -0.207 4.143 4.350 0.001 0.000 0.195 453 E C 1.508 177.882 176.600 -0.377 0.000 0.990 453 E CA 0.968 57.049 56.400 -0.532 0.000 0.821 453 E CB 0.187 29.651 29.700 -0.394 0.000 0.750 453 E HN 0.437 nan 8.360 nan 0.000 0.477 454 K N 0.359 120.658 120.400 -0.169 0.000 2.476 454 K HA -0.017 4.304 4.320 0.001 0.000 0.196 454 K C 0.036 176.614 176.600 -0.037 0.000 1.025 454 K CA 0.565 56.795 56.287 -0.095 0.000 1.138 454 K CB 0.226 32.704 32.500 -0.036 0.000 0.860 454 K HN 0.063 nan 8.250 nan 0.000 0.515 455 D N -0.182 120.193 120.400 -0.042 0.000 3.012 455 D HA -0.268 4.372 4.640 0.001 0.000 0.222 455 D C -0.713 175.645 176.300 0.097 0.000 1.167 455 D CA 0.432 54.453 54.000 0.035 0.000 0.854 455 D CB -1.295 39.505 40.800 0.001 0.000 1.107 455 D HN 0.418 nan 8.370 nan 0.000 0.421 456 Y N 1.085 121.395 120.300 0.016 0.000 2.526 456 Y HA 0.339 4.889 4.550 0.001 0.000 0.330 456 Y C 0.301 176.236 175.900 0.058 0.000 1.156 456 Y CA 0.173 58.294 58.100 0.037 0.000 1.419 456 Y CB 0.379 38.850 38.460 0.018 0.000 1.250 456 Y HN -0.087 nan 8.280 nan 0.000 0.540 457 R N 5.879 125.998 120.500 -0.634 0.000 2.854 457 R HA 0.362 4.702 4.340 0.001 0.000 0.271 457 R C -0.616 175.190 176.300 -0.824 0.000 0.994 457 R CA -1.326 54.448 56.100 -0.542 0.000 0.945 457 R CB 1.584 31.826 30.300 -0.096 0.000 1.194 457 R HN 0.858 nan 8.270 nan 0.000 0.476 458 M N 2.143 121.346 119.600 -0.662 0.000 2.245 458 M HA -0.065 4.415 4.480 0.001 0.000 0.335 458 M C 0.932 177.264 176.300 0.053 0.000 1.155 458 M CA 0.861 55.884 55.300 -0.462 0.000 1.055 458 M CB 0.124 32.150 32.600 -0.957 0.000 1.670 458 M HN 0.439 nan 8.290 nan 0.000 0.447 459 E N 3.203 123.466 120.200 0.104 0.000 2.408 459 E HA 0.109 4.459 4.350 0.001 0.000 0.259 459 E C -0.271 176.405 176.600 0.127 0.000 1.110 459 E CA -0.723 55.747 56.400 0.117 0.000 0.929 459 E CB 0.571 30.320 29.700 0.082 0.000 0.971 459 E HN 0.562 nan 8.360 nan 0.000 0.438 460 R N 2.606 122.810 120.500 -0.493 0.000 2.458 460 R HA 0.093 4.433 4.340 0.001 0.000 0.303 460 R C -2.074 174.098 176.300 -0.212 0.000 1.013 460 R CA -1.191 54.465 56.100 -0.741 0.000 1.026 460 R CB 0.045 29.663 30.300 -1.136 0.000 0.948 460 R HN 0.412 nan 8.270 nan 0.000 0.417 461 P HA -0.049 nan 4.420 nan 0.000 0.269 461 P C -1.063 176.157 177.300 -0.133 0.000 1.209 461 P CA -0.153 62.846 63.100 -0.169 0.000 0.776 461 P CB 0.597 32.073 31.700 -0.374 0.000 0.876 462 E N 1.888 122.027 120.200 -0.102 0.000 2.558 462 E HA 0.180 4.531 4.350 0.001 0.000 0.255 462 E C 1.352 177.916 176.600 -0.060 0.000 0.968 462 E CA 1.677 58.033 56.400 -0.072 0.000 0.939 462 E CB -0.931 28.736 29.700 -0.055 0.000 0.921 462 E HN 0.701 nan 8.360 nan 0.000 0.477 463 G N 3.240 112.011 108.800 -0.048 0.000 2.225 463 G HA2 -0.334 3.626 3.960 0.001 0.000 0.254 463 G HA3 -0.334 3.626 3.960 0.001 0.000 0.254 463 G C 0.521 175.409 174.900 -0.021 0.000 0.988 463 G CA 0.001 45.086 45.100 -0.025 0.000 0.625 463 G HN 0.871 nan 8.290 nan 0.000 0.527 464 C N 4.391 123.665 119.300 -0.044 0.000 2.627 464 C HA 0.560 5.021 4.460 0.001 0.000 0.404 464 C C -0.954 174.031 174.990 -0.008 0.000 1.340 464 C CA -1.558 57.443 59.018 -0.028 0.000 1.758 464 C CB -0.037 27.677 27.740 -0.043 0.000 2.501 464 C HN 0.458 nan 8.230 nan 0.000 0.588 465 P HA 0.075 nan 4.420 nan 0.000 0.265 465 P C 0.404 177.721 177.300 0.028 0.000 1.193 465 P CA 0.579 63.687 63.100 0.013 0.000 0.765 465 P CB 0.549 32.258 31.700 0.015 0.000 0.823 466 E N 2.345 122.557 120.200 0.019 0.000 2.085 466 E HA -0.232 4.119 4.350 0.001 0.000 0.194 466 E C 1.534 178.161 176.600 0.045 0.000 0.994 466 E CA 1.678 58.106 56.400 0.046 0.000 0.801 466 E CB -0.082 29.631 29.700 0.022 0.000 0.743 466 E HN 0.245 nan 8.360 nan 0.000 0.453 467 K N -0.259 120.135 120.400 -0.009 0.000 2.211 467 K HA -0.031 4.289 4.320 0.001 0.000 0.203 467 K C 2.032 178.571 176.600 -0.101 0.000 1.050 467 K CA 0.543 56.794 56.287 -0.060 0.000 0.945 467 K CB -0.418 32.030 32.500 -0.087 0.000 0.732 467 K HN 0.109 nan 8.250 nan 0.000 0.451 468 V N 0.349 120.227 119.914 -0.059 0.000 2.307 468 V HA -0.230 3.891 4.120 0.001 0.000 0.245 468 V C 2.129 178.211 176.094 -0.019 0.000 1.045 468 V CA 1.476 63.746 62.300 -0.050 0.000 1.024 468 V CB -0.591 31.267 31.823 0.059 0.000 0.651 468 V HN 0.166 nan 8.190 nan 0.000 0.449 469 Y N 1.256 121.504 120.300 -0.088 0.000 2.224 469 Y HA -0.234 4.317 4.550 0.001 0.000 0.289 469 Y C 2.462 178.274 175.900 -0.147 0.000 1.146 469 Y CA 1.979 60.016 58.100 -0.105 0.000 1.182 469 Y CB -0.182 38.246 38.460 -0.054 0.000 0.983 469 Y HN 0.374 nan 8.280 nan 0.000 0.524 470 E N -0.239 119.872 120.200 -0.148 0.000 2.153 470 E HA -0.191 4.160 4.350 0.001 0.000 0.194 470 E C 2.220 178.651 176.600 -0.281 0.000 0.988 470 E CA 1.196 57.464 56.400 -0.220 0.000 0.811 470 E CB -0.211 29.426 29.700 -0.104 0.000 0.746 470 E HN 0.478 nan 8.360 nan 0.000 0.466 471 L N 0.121 121.195 121.223 -0.248 0.000 2.056 471 L HA -0.169 4.172 4.340 0.001 0.000 0.207 471 L C 2.474 179.140 176.870 -0.339 0.000 1.078 471 L CA 0.879 55.584 54.840 -0.224 0.000 0.749 471 L CB -0.312 41.652 42.059 -0.159 0.000 0.901 471 L HN 0.296 nan 8.230 nan 0.000 0.433 472 M N -0.902 118.399 119.600 -0.499 0.000 2.073 472 M HA -0.240 4.240 4.480 0.001 0.000 0.258 472 M C 2.424 177.985 176.300 -1.233 0.000 1.070 472 M CA 1.721 56.422 55.300 -0.999 0.000 1.103 472 M CB -0.445 31.479 32.600 -1.127 0.000 1.321 472 M HN 0.141 nan 8.290 nan 0.000 0.405 473 R N 0.206 120.170 120.500 -0.895 0.000 2.096 473 R HA -0.045 4.296 4.340 0.001 0.000 0.235 473 R C 2.220 178.319 176.300 -0.335 0.000 1.127 473 R CA 1.672 57.438 56.100 -0.557 0.000 0.968 473 R CB -1.381 28.643 30.300 -0.459 0.000 0.861 473 R HN 0.471 nan 8.270 nan 0.000 0.440 474 A N 0.054 122.688 122.820 -0.309 0.000 1.933 474 A HA -0.167 4.153 4.320 0.001 0.000 0.218 474 A C 2.536 180.014 177.584 -0.176 0.000 1.175 474 A CA 1.580 53.508 52.037 -0.182 0.000 0.628 474 A CB -0.838 18.070 19.000 -0.153 0.000 0.814 474 A HN 0.409 nan 8.150 nan 0.000 0.444 475 C N -2.424 116.689 119.300 -0.312 0.000 2.432 475 C HA -0.076 4.385 4.460 0.001 0.000 0.280 475 C C 1.427 176.294 174.990 -0.205 0.000 1.353 475 C CA -0.071 58.788 59.018 -0.266 0.000 1.766 475 C CB -1.393 26.126 27.740 -0.369 0.000 1.924 475 C HN 0.814 nan 8.230 nan 0.000 0.509 476 W N 0.578 121.607 121.300 -0.452 0.000 3.194 476 W HA 0.317 4.978 4.660 0.001 0.000 0.408 476 W C 0.536 176.935 176.519 -0.200 0.000 1.072 476 W CA -0.714 56.136 57.345 -0.825 0.000 1.953 476 W CB -1.133 27.752 29.460 -0.959 0.000 1.091 476 W HN 0.327 nan 8.180 nan 0.000 0.699 477 Q N 0.389 120.293 119.800 0.172 0.000 2.315 477 Q HA -0.128 4.213 4.340 0.001 0.000 0.289 477 Q C 1.451 177.711 176.000 0.435 0.000 1.044 477 Q CA 0.277 56.230 55.803 0.250 0.000 0.920 477 Q CB 0.862 29.689 28.738 0.149 0.000 1.214 477 Q HN 0.384 nan 8.270 nan 0.000 0.392 478 W N 4.187 125.632 121.300 0.242 0.000 2.358 478 W HA -0.147 4.513 4.660 0.001 0.000 0.303 478 W C 0.317 176.931 176.519 0.157 0.000 1.208 478 W CA 0.840 58.319 57.345 0.225 0.000 1.274 478 W CB 0.298 29.828 29.460 0.115 0.000 1.138 478 W HN 0.545 nan 8.180 nan 0.000 0.515 479 N N 1.156 120.029 118.700 0.288 0.000 2.430 479 N HA 0.080 4.821 4.740 0.001 0.000 0.265 479 N C -1.877 173.683 175.510 0.084 0.000 1.100 479 N CA -1.642 51.493 53.050 0.141 0.000 0.961 479 N CB 1.392 39.992 38.487 0.189 0.000 1.075 479 N HN -0.197 nan 8.380 nan 0.000 0.478 480 P HA -0.187 nan 4.420 nan 0.000 0.216 480 P C 1.188 178.513 177.300 0.043 0.000 1.154 480 P CA 1.697 64.816 63.100 0.032 0.000 0.865 480 P CB 0.094 31.791 31.700 -0.004 0.000 0.789 481 S N -1.817 113.908 115.700 0.041 0.000 2.474 481 S HA -0.117 4.353 4.470 0.001 0.000 0.235 481 S C 1.517 176.139 174.600 0.037 0.000 0.997 481 S CA 1.086 59.306 58.200 0.035 0.000 0.949 481 S CB -0.999 62.221 63.200 0.034 0.000 0.766 481 S HN 0.068 nan 8.310 nan 0.000 0.517 482 D N 1.545 121.978 120.400 0.056 0.000 2.323 482 D HA 0.096 4.737 4.640 0.001 0.000 0.209 482 D C 0.643 176.963 176.300 0.033 0.000 0.973 482 D CA 0.343 54.375 54.000 0.053 0.000 0.874 482 D CB -0.032 40.819 40.800 0.085 0.000 0.930 482 D HN 0.532 nan 8.370 nan 0.000 0.521 483 R N 1.792 122.312 120.500 0.034 0.000 2.543 483 R HA 0.223 4.563 4.340 0.001 0.000 0.277 483 R C -2.111 174.160 176.300 -0.048 0.000 1.074 483 R CA -1.232 54.867 56.100 -0.002 0.000 1.076 483 R CB 0.068 30.381 30.300 0.022 0.000 0.993 483 R HN 0.034 nan 8.270 nan 0.000 0.459 484 P HA -0.034 nan 4.420 nan 0.000 0.271 484 P C -0.441 176.767 177.300 -0.155 0.000 1.233 484 P CA -0.291 62.752 63.100 -0.096 0.000 0.789 484 P CB 0.689 32.332 31.700 -0.095 0.000 0.951 485 S N -0.046 115.589 115.700 -0.109 0.000 2.624 485 S HA 0.234 4.704 4.470 0.001 0.000 0.263 485 S C 1.012 175.520 174.600 -0.153 0.000 1.287 485 S CA -0.342 57.791 58.200 -0.113 0.000 0.990 485 S CB -0.110 63.084 63.200 -0.009 0.000 0.950 485 S HN 0.303 nan 8.310 nan 0.000 0.561 486 F N 0.490 120.416 119.950 -0.040 0.000 2.325 486 F HA 0.087 4.615 4.527 0.001 0.000 0.299 486 F C 2.727 178.517 175.800 -0.017 0.000 1.090 486 F CA 0.886 58.831 58.000 -0.091 0.000 1.392 486 F CB -0.633 38.286 39.000 -0.134 0.000 1.053 486 F HN 0.771 nan 8.300 nan 0.000 0.521 487 A N 0.284 123.207 122.820 0.171 0.000 1.883 487 A HA -0.242 4.079 4.320 0.001 0.000 0.217 487 A C 2.063 179.731 177.584 0.139 0.000 1.186 487 A CA 2.046 54.169 52.037 0.144 0.000 0.624 487 A CB -0.743 18.314 19.000 0.096 0.000 0.822 487 A HN 0.409 nan 8.150 nan 0.000 0.444 488 E N -0.453 119.794 120.200 0.077 0.000 2.047 488 E HA -0.133 4.218 4.350 0.001 0.000 0.191 488 E C 1.922 178.555 176.600 0.056 0.000 0.987 488 E CA 1.232 57.660 56.400 0.046 0.000 0.799 488 E CB -0.284 29.417 29.700 0.002 0.000 0.752 488 E HN 0.692 nan 8.360 nan 0.000 0.449 489 I N 0.499 121.106 120.570 0.062 0.000 2.163 489 I HA -0.308 3.863 4.170 0.001 0.000 0.243 489 I C 2.564 178.827 176.117 0.244 0.000 1.085 489 I CA 1.539 62.916 61.300 0.129 0.000 1.347 489 I CB -0.317 37.717 38.000 0.058 0.000 1.044 489 I HN 0.193 nan 8.210 nan 0.000 0.408 490 H N 0.792 119.950 119.070 0.147 0.000 2.321 490 H HA -0.247 4.309 4.556 0.001 0.000 0.300 490 H C 2.274 177.701 175.328 0.165 0.000 1.087 490 H CA 2.201 58.346 56.048 0.162 0.000 1.319 490 H CB -0.090 29.732 29.762 0.100 0.000 1.379 490 H HN 0.304 nan 8.280 nan 0.000 0.501 491 Q N -0.272 119.537 119.800 0.015 0.000 2.124 491 Q HA -0.130 4.211 4.340 0.001 0.000 0.202 491 Q C 2.352 178.316 176.000 -0.059 0.000 0.977 491 Q CA 1.226 57.003 55.803 -0.043 0.000 0.850 491 Q CB -0.248 28.523 28.738 0.054 0.000 0.901 491 Q HN 0.610 nan 8.270 nan 0.000 0.429 492 A N 0.038 122.833 122.820 -0.042 0.000 1.877 492 A HA -0.174 4.146 4.320 0.001 0.000 0.216 492 A C 1.714 179.204 177.584 -0.156 0.000 1.186 492 A CA 1.280 53.248 52.037 -0.114 0.000 0.620 492 A CB -0.871 18.027 19.000 -0.170 0.000 0.822 492 A HN 0.482 nan 8.150 nan 0.000 0.443 493 F N -0.353 119.573 119.950 -0.039 0.000 2.206 493 F HA -0.042 4.486 4.527 0.001 0.000 0.298 493 F C 2.337 178.144 175.800 0.013 0.000 1.090 493 F CA 1.611 59.612 58.000 0.002 0.000 1.323 493 F CB -0.337 38.681 39.000 0.031 0.000 1.028 493 F HN 0.384 nan 8.300 nan 0.000 0.492 494 E N -0.315 119.915 120.200 0.051 0.000 2.085 494 E HA -0.197 4.154 4.350 0.001 0.000 0.194 494 E C 2.057 178.743 176.600 0.144 0.000 0.994 494 E CA 2.015 58.461 56.400 0.077 0.000 0.801 494 E CB -0.160 29.458 29.700 -0.135 0.000 0.743 494 E HN 0.233 nan 8.360 nan 0.000 0.453 495 T N 0.486 115.068 114.554 0.046 0.000 2.708 495 T HA -0.171 4.179 4.350 0.001 0.000 0.266 495 T C 1.819 176.539 174.700 0.033 0.000 1.037 495 T CA 1.652 63.768 62.100 0.026 0.000 1.146 495 T CB -0.174 68.685 68.868 -0.015 0.000 0.865 495 T HN 0.217 nan 8.240 nan 0.000 0.435 496 M N -0.075 119.543 119.600 0.030 0.000 2.159 496 M HA 0.002 4.483 4.480 0.001 0.000 0.263 496 M C 2.070 178.449 176.300 0.131 0.000 1.063 496 M CA 1.566 56.889 55.300 0.038 0.000 1.110 496 M CB -0.452 32.137 32.600 -0.020 0.000 1.374 496 M HN 0.257 nan 8.290 nan 0.000 0.411 497 F N 1.282 121.272 119.950 0.066 0.000 2.134 497 F HA -0.265 4.263 4.527 0.001 0.000 0.299 497 F C 2.559 178.386 175.800 0.045 0.000 1.097 497 F CA 1.364 59.416 58.000 0.087 0.000 1.264 497 F CB -0.032 39.053 39.000 0.141 0.000 1.001 497 F HN 0.114 nan 8.300 nan 0.000 0.479 498 Q N 0.533 120.291 119.800 -0.069 0.000 2.170 498 Q HA -0.197 4.144 4.340 0.001 0.000 0.203 498 Q C 1.956 177.861 176.000 -0.159 0.000 0.976 498 Q CA 1.746 57.444 55.803 -0.175 0.000 0.858 498 Q CB -0.513 28.204 28.738 -0.035 0.000 0.907 498 Q HN 0.637 nan 8.270 nan 0.000 0.433 499 E N 0.652 120.799 120.200 -0.088 0.000 2.158 499 E HA -0.070 4.281 4.350 0.001 0.000 0.191 499 E C 1.954 178.505 176.600 -0.081 0.000 0.982 499 E CA 1.125 57.484 56.400 -0.070 0.000 0.823 499 E CB 0.137 29.814 29.700 -0.038 0.000 0.766 499 E HN 0.315 nan 8.360 nan 0.000 0.468 500 S N -0.179 115.467 115.700 -0.089 0.000 2.524 500 S HA 0.118 4.589 4.470 0.001 0.000 0.216 500 S C 1.171 175.698 174.600 -0.121 0.000 0.987 500 S CA -0.378 57.781 58.200 -0.067 0.000 0.909 500 S CB 0.401 63.600 63.200 -0.002 0.000 0.781 500 S HN -0.116 nan 8.310 nan 0.000 0.521 501 S N 0.000 115.552 115.700 -0.246 0.000 2.498 501 S HA 0.000 4.471 4.470 0.001 0.000 0.327 501 S CA 0.000 58.035 58.200 -0.275 0.000 1.107 501 S CB 0.000 62.889 63.200 -0.519 0.000 0.593 501 S HN 0.000 nan 8.310 nan 0.000 0.517