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 3kfa_1_B DATA FIRST_RESID 228 DATA SEQUENCE GSPNYDKWEM ERTDITMKHK LGGGQYGEVY EGVWKKYSLT VAVKTLKEDT DATA SEQUENCE MEVEEFLKEA AVMKEIKHPN LVQLLGVCTR EPPFYIITEF MTYGNLLDYL DATA SEQUENCE RECNRQEVSA VVLLYMATQI SSAMEYLEKK NFIHRDLAAR NCLVGENHLV DATA SEQUENCE KVADFGLSRL MTGDTYTAHA GAKFPIKWTA PESLAYNKFS IKSDVWAFGV DATA SEQUENCE LLWEIATYGM SPYPGIDLSQ VYELLEKDYR MERPEGCPEK VYELMRACWQ DATA SEQUENCE WNPSDRPSFA EIHQAFETMF QESSISDEVE KELG 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 228 G HA2 0.000 nan 3.960 nan 0.000 0.244 228 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 228 G C 0.000 174.841 174.900 -0.099 0.000 0.946 228 G CA 0.000 44.952 45.100 -0.246 0.000 0.502 229 S N -0.268 115.415 115.700 -0.030 0.000 2.661 229 S HA 0.599 5.069 4.470 0.000 0.000 0.285 229 S C -2.081 172.564 174.600 0.076 0.000 1.138 229 S CA -0.839 57.375 58.200 0.023 0.000 0.855 229 S CB 2.436 65.652 63.200 0.027 0.000 1.136 229 S HN -0.084 nan 8.310 nan 0.000 0.484 230 P HA 0.017 nan 4.420 nan 0.000 0.218 230 P C 0.505 177.852 177.300 0.079 0.000 1.149 230 P CA 1.019 64.156 63.100 0.062 0.000 0.817 230 P CB 0.103 31.827 31.700 0.040 0.000 0.785 231 N N -1.853 116.899 118.700 0.088 0.000 2.273 231 N HA -0.001 4.739 4.740 0.000 0.000 0.231 231 N C -0.493 175.082 175.510 0.109 0.000 1.134 231 N CA -0.583 52.513 53.050 0.077 0.000 0.856 231 N CB -0.575 37.943 38.487 0.052 0.000 1.068 231 N HN -0.003 nan 8.380 nan 0.000 0.510 232 Y N 1.143 121.453 120.300 0.018 0.000 2.610 232 Y HA 0.236 4.786 4.550 0.000 0.000 0.332 232 Y C -0.301 175.616 175.900 0.028 0.000 1.201 232 Y CA 0.058 58.169 58.100 0.019 0.000 1.465 232 Y CB 0.418 38.885 38.460 0.012 0.000 1.283 232 Y HN 0.057 nan 8.280 nan 0.000 0.563 233 D N 5.694 125.681 120.400 -0.688 0.000 2.855 233 D HA 0.121 4.761 4.640 0.000 0.000 0.241 233 D C 0.125 175.932 176.300 -0.823 0.000 1.277 233 D CA -0.566 53.088 54.000 -0.577 0.000 0.918 233 D CB 1.387 42.073 40.800 -0.190 0.000 1.462 233 D HN 0.785 nan 8.370 nan 0.000 0.559 234 K N 1.964 121.904 120.400 -0.766 0.000 2.280 234 K HA -0.085 4.235 4.320 0.000 0.000 0.202 234 K C 0.974 177.347 176.600 -0.378 0.000 1.047 234 K CA 0.683 56.620 56.287 -0.583 0.000 0.942 234 K CB 0.048 32.344 32.500 -0.341 0.000 0.739 234 K HN 0.379 nan 8.250 nan 0.000 0.457 235 W N 1.925 123.119 121.300 -0.177 0.000 2.942 235 W HA 0.170 4.830 4.660 -0.000 0.000 0.263 235 W C 0.268 176.724 176.519 -0.105 0.000 1.296 235 W CA -0.594 56.686 57.345 -0.108 0.000 1.504 235 W CB 0.553 29.959 29.460 -0.089 0.000 1.096 235 W HN -0.098 nan 8.180 nan 0.000 0.639 236 E N 1.072 121.317 120.200 0.075 0.000 2.338 236 E HA 0.230 4.580 4.350 0.000 0.000 0.272 236 E C -0.121 176.486 176.600 0.012 0.000 1.029 236 E CA 0.423 56.844 56.400 0.035 0.000 0.872 236 E CB 1.032 30.728 29.700 -0.007 0.000 1.015 236 E HN 0.067 nan 8.360 nan 0.000 0.417 237 M N 1.434 121.033 119.600 -0.002 0.000 2.716 237 M HA 0.249 4.729 4.480 0.000 0.000 0.307 237 M C 0.037 176.316 176.300 -0.035 0.000 1.223 237 M CA -0.974 54.314 55.300 -0.020 0.000 0.871 237 M CB 1.741 34.284 32.600 -0.095 0.000 1.739 237 M HN 0.111 nan 8.290 nan 0.000 0.475 238 E N 1.141 121.331 120.200 -0.017 0.000 2.313 238 E HA 0.181 4.532 4.350 0.000 0.000 0.276 238 E C 0.431 176.989 176.600 -0.071 0.000 1.031 238 E CA 0.022 56.396 56.400 -0.043 0.000 0.857 238 E CB 0.995 30.693 29.700 -0.003 0.000 1.040 238 E HN 0.555 nan 8.360 nan 0.000 0.408 239 R N 0.601 121.004 120.500 -0.162 0.000 2.105 239 R HA -0.125 4.215 4.340 0.000 0.000 0.239 239 R C 1.958 178.253 176.300 -0.008 0.000 1.135 239 R CA 1.926 57.905 56.100 -0.201 0.000 0.967 239 R CB -0.392 29.654 30.300 -0.422 0.000 0.861 239 R HN 0.591 nan 8.270 nan 0.000 0.442 240 T N -1.143 113.402 114.554 -0.015 0.000 3.098 240 T HA -0.066 4.285 4.350 0.000 0.000 0.266 240 T C 1.003 175.741 174.700 0.064 0.000 1.145 240 T CA 0.949 63.065 62.100 0.025 0.000 1.092 240 T CB -0.105 68.769 68.868 0.009 0.000 0.908 240 T HN 0.062 nan 8.240 nan 0.000 0.526 241 D N 0.957 121.403 120.400 0.077 0.000 2.310 241 D HA 0.059 4.699 4.640 0.000 0.000 0.212 241 D C 0.410 176.814 176.300 0.173 0.000 0.965 241 D CA 0.597 54.683 54.000 0.143 0.000 0.879 241 D CB 0.050 40.927 40.800 0.128 0.000 0.921 241 D HN 0.417 nan 8.370 nan 0.000 0.510 242 I N 0.907 121.554 120.570 0.128 0.000 2.406 242 I HA 0.125 4.295 4.170 0.000 0.000 0.290 242 I C 0.138 176.317 176.117 0.103 0.000 0.999 242 I CA -0.371 61.006 61.300 0.128 0.000 1.124 242 I CB 1.620 39.696 38.000 0.126 0.000 1.289 242 I HN -0.374 nan 8.210 nan 0.000 0.441 243 T N 7.006 121.611 114.554 0.086 0.000 2.761 243 T HA 0.332 4.683 4.350 0.000 0.000 0.296 243 T C 0.497 175.210 174.700 0.022 0.000 0.934 243 T CA -0.374 61.757 62.100 0.051 0.000 1.091 243 T CB 0.340 69.236 68.868 0.046 0.000 0.896 243 T HN 0.244 nan 8.240 nan 0.000 0.515 244 M N 4.068 123.668 119.600 0.000 0.000 2.188 244 M HA 0.386 4.867 4.480 0.000 0.000 0.357 244 M C 0.512 176.809 176.300 -0.005 0.000 1.204 244 M CA -0.118 55.154 55.300 -0.046 0.000 1.095 244 M CB 1.124 33.648 32.600 -0.125 0.000 1.604 244 M HN 0.590 nan 8.290 nan 0.000 0.464 245 K N 1.289 121.700 120.400 0.019 0.000 2.201 245 K HA 0.409 4.729 4.320 0.000 0.000 0.267 245 K C -0.212 176.482 176.600 0.156 0.000 0.975 245 K CA -0.720 55.617 56.287 0.084 0.000 1.293 245 K CB 0.352 32.903 32.500 0.084 0.000 3.096 245 K HN 0.733 nan 8.250 nan 0.000 1.038 246 H N 0.369 119.523 119.070 0.139 0.000 2.508 246 H HA 0.279 4.835 4.556 0.000 0.000 0.358 246 H C -0.486 174.926 175.328 0.139 0.000 1.212 246 H CA -0.902 55.240 56.048 0.157 0.000 1.356 246 H CB 0.724 30.528 29.762 0.071 0.000 1.525 246 H HN 0.185 nan 8.280 nan 0.000 0.578 247 K N 1.898 122.317 120.400 0.031 0.000 2.350 247 K HA 0.169 4.489 4.320 0.000 0.000 0.279 247 K C -0.910 175.585 176.600 -0.176 0.000 1.027 247 K CA -0.318 55.726 56.287 -0.405 0.000 0.969 247 K CB 0.376 32.643 32.500 -0.388 0.000 0.954 247 K HN 0.571 nan 8.250 nan 0.000 0.474 248 L N 3.023 124.095 121.223 -0.252 0.000 2.343 248 L HA 0.357 4.697 4.340 0.000 0.000 0.275 248 L C 1.226 178.004 176.870 -0.153 0.000 1.056 248 L CA 0.050 54.808 54.840 -0.137 0.000 0.804 248 L CB 1.572 43.548 42.059 -0.139 0.000 1.203 248 L HN 1.101 nan 8.230 nan 0.000 0.440 249 G N 1.119 109.830 108.800 -0.148 0.000 2.176 249 G HA2 -0.189 3.771 3.960 0.000 0.000 0.253 249 G HA3 -0.189 3.771 3.960 0.000 0.000 0.253 249 G C 0.893 175.805 174.900 0.020 0.000 0.979 249 G CA 0.150 45.170 45.100 -0.134 0.000 0.641 249 G HN 1.436 nan 8.290 nan 0.000 0.530 250 G N -0.771 108.028 108.800 -0.002 0.000 2.153 250 G HA2 0.279 4.240 3.960 0.000 0.000 0.252 250 G HA3 0.279 4.240 3.960 0.000 0.000 0.252 250 G C 1.734 176.649 174.900 0.025 0.000 0.994 250 G CA 0.987 46.099 45.100 0.019 0.000 0.698 250 G HN 2.604 nan 8.290 nan 0.000 0.521 251 G N -1.724 107.084 108.800 0.014 0.000 2.268 251 G HA2 -0.313 3.647 3.960 0.000 0.000 0.240 251 G HA3 -0.313 3.647 3.960 0.000 0.000 0.240 251 G C 1.135 176.052 174.900 0.028 0.000 1.010 251 G CA 1.148 46.257 45.100 0.015 0.000 0.618 251 G HN 0.878 nan 8.290 nan 0.000 0.516 252 Q N -0.683 119.153 119.800 0.059 0.000 2.364 252 Q HA 0.053 4.393 4.340 0.000 0.000 0.207 252 Q C 1.308 177.252 176.000 -0.092 0.000 0.970 252 Q CA 1.181 56.997 55.803 0.022 0.000 0.888 252 Q CB -0.082 28.708 28.738 0.086 0.000 0.951 252 Q HN 0.754 nan 8.270 nan 0.000 0.469 253 Y N -0.595 119.639 120.300 -0.109 0.000 2.636 253 Y HA 0.341 4.891 4.550 0.000 0.000 0.260 253 Y C 1.343 177.222 175.900 -0.036 0.000 1.177 253 Y CA 0.238 58.252 58.100 -0.142 0.000 1.209 253 Y CB 0.429 38.676 38.460 -0.356 0.000 1.166 253 Y HN 0.159 nan 8.280 nan 0.000 0.531 254 G N 0.539 109.372 108.800 0.054 0.000 2.553 254 G HA2 -0.249 3.711 3.960 0.000 0.000 0.242 254 G HA3 -0.249 3.711 3.960 0.000 0.000 0.242 254 G C -0.195 174.732 174.900 0.045 0.000 1.277 254 G CA -0.565 44.570 45.100 0.060 0.000 0.910 254 G HN 0.116 nan 8.290 nan 0.000 0.576 255 E N 0.623 120.883 120.200 0.099 0.000 2.110 255 E HA 0.426 4.776 4.350 0.000 0.000 0.300 255 E C -0.027 176.662 176.600 0.149 0.000 1.278 255 E CA 0.075 56.560 56.400 0.141 0.000 1.365 255 E CB 0.487 30.342 29.700 0.258 0.000 1.283 255 E HN 0.493 nan 8.360 nan 0.000 0.490 256 V N 2.362 122.227 119.914 -0.082 0.000 2.495 256 V HA 0.394 4.514 4.120 0.000 0.000 0.298 256 V C -0.762 175.140 176.094 -0.320 0.000 1.031 256 V CA -0.785 61.512 62.300 -0.005 0.000 0.871 256 V CB 1.029 32.935 31.823 0.139 0.000 0.988 256 V HN 0.287 nan 8.190 nan 0.000 0.432 257 Y N 1.261 121.552 120.300 -0.015 0.000 2.512 257 Y HA 0.465 5.015 4.550 -0.000 0.000 0.348 257 Y C 0.241 176.080 175.900 -0.102 0.000 0.990 257 Y CA -0.910 57.136 58.100 -0.090 0.000 1.033 257 Y CB 1.721 40.114 38.460 -0.113 0.000 1.259 257 Y HN 0.663 nan 8.280 nan 0.000 0.461 258 E N 0.898 121.040 120.200 -0.097 0.000 2.373 258 E HA 0.535 4.885 4.350 0.000 0.000 0.267 258 E C -0.253 176.300 176.600 -0.078 0.000 1.032 258 E CA -0.044 56.286 56.400 -0.117 0.000 0.889 258 E CB 0.671 30.165 29.700 -0.343 0.000 0.984 258 E HN 0.870 nan 8.360 nan 0.000 0.425 259 G N 1.282 110.039 108.800 -0.072 0.000 2.727 259 G HA2 0.532 4.492 3.960 0.000 0.000 0.289 259 G HA3 0.532 4.492 3.960 0.000 0.000 0.289 259 G C -1.532 173.351 174.900 -0.029 0.000 1.418 259 G CA -0.562 44.515 45.100 -0.039 0.000 0.818 259 G HN 0.459 nan 8.290 nan 0.000 0.486 260 V N 0.175 120.109 119.914 0.033 0.000 2.577 260 V HA 0.400 4.520 4.120 0.000 0.000 0.303 260 V C -1.183 175.039 176.094 0.213 0.000 1.042 260 V CA -0.778 61.577 62.300 0.091 0.000 0.872 260 V CB 2.059 33.914 31.823 0.054 0.000 0.998 260 V HN 0.724 nan 8.190 nan 0.000 0.423 261 W N 5.327 126.661 121.300 0.057 0.000 2.507 261 W HA 0.357 5.017 4.660 0.001 0.000 0.334 261 W C 1.020 177.596 176.519 0.095 0.000 1.165 261 W CA -1.044 56.365 57.345 0.107 0.000 1.460 261 W CB 0.440 29.995 29.460 0.158 0.000 1.404 261 W HN 0.693 nan 8.180 nan 0.000 0.435 262 K N 3.246 123.864 120.400 0.365 0.000 2.057 262 K HA -0.233 4.087 4.320 0.000 0.000 0.207 262 K C 1.954 178.547 176.600 -0.011 0.000 1.049 262 K CA 1.587 57.956 56.287 0.137 0.000 0.931 262 K CB 0.057 32.623 32.500 0.110 0.000 0.714 262 K HN 0.317 nan 8.250 nan 0.000 0.440 263 K N 0.054 120.403 120.400 -0.084 0.000 2.209 263 K HA -0.161 4.159 4.320 0.000 0.000 0.204 263 K C 0.786 176.950 176.600 -0.727 0.000 1.048 263 K CA 1.422 57.455 56.287 -0.424 0.000 0.940 263 K CB 0.101 32.271 32.500 -0.550 0.000 0.729 263 K HN 0.204 nan 8.250 nan 0.000 0.451 264 Y N -0.268 119.812 120.300 -0.368 0.000 2.531 264 Y HA 0.228 4.778 4.550 0.000 0.000 0.249 264 Y C 0.205 175.980 175.900 -0.209 0.000 1.168 264 Y CA -0.330 57.534 58.100 -0.394 0.000 1.226 264 Y CB 0.945 38.947 38.460 -0.763 0.000 1.177 264 Y HN -0.103 nan 8.280 nan 0.000 0.527 265 S N 1.303 116.983 115.700 -0.033 0.000 3.549 265 S HA -0.223 4.247 4.470 0.000 0.000 0.366 265 S C -0.485 174.138 174.600 0.038 0.000 1.012 265 S CA 0.459 58.662 58.200 0.006 0.000 1.141 265 S CB -1.494 61.697 63.200 -0.014 0.000 0.910 265 S HN 0.365 nan 8.310 nan 0.000 0.471 266 L N 1.603 122.881 121.223 0.091 0.000 2.325 266 L HA 0.526 4.866 4.340 0.000 0.000 0.281 266 L C 0.277 177.219 176.870 0.120 0.000 1.004 266 L CA 0.084 54.992 54.840 0.114 0.000 0.823 266 L CB 1.610 43.763 42.059 0.157 0.000 1.236 266 L HN 0.140 nan 8.230 nan 0.000 0.415 267 T N 4.683 119.249 114.554 0.021 0.000 2.916 267 T HA 0.486 4.836 4.350 0.000 0.000 0.303 267 T C -0.064 174.637 174.700 0.002 0.000 1.025 267 T CA 0.119 62.152 62.100 -0.111 0.000 1.142 267 T CB 0.584 69.222 68.868 -0.383 0.000 0.947 267 T HN 0.575 nan 8.240 nan 0.000 0.544 268 V N -0.194 119.725 119.914 0.010 0.000 3.141 268 V HA 1.022 5.143 4.120 0.000 0.000 0.312 268 V C -0.505 175.699 176.094 0.183 0.000 1.157 268 V CA -1.580 60.810 62.300 0.151 0.000 1.041 268 V CB 1.690 33.599 31.823 0.142 0.000 1.071 268 V HN 0.990 nan 8.190 nan 0.000 0.441 269 A N 0.822 123.781 122.820 0.232 0.000 2.340 269 A HA 0.933 5.253 4.320 0.000 0.000 0.331 269 A C -0.800 176.840 177.584 0.093 0.000 1.140 269 A CA -0.731 51.429 52.037 0.204 0.000 0.801 269 A CB 1.735 20.873 19.000 0.229 0.000 1.234 269 A HN 1.532 nan 8.150 nan 0.000 0.469 270 V N 1.899 121.855 119.914 0.071 0.000 2.569 270 V HA 0.399 4.520 4.120 0.000 0.000 0.301 270 V C -0.174 175.967 176.094 0.079 0.000 1.044 270 V CA -0.721 61.575 62.300 -0.005 0.000 0.874 270 V CB 1.636 33.343 31.823 -0.193 0.000 1.002 270 V HN 0.954 nan 8.190 nan 0.000 0.424 271 K N 3.030 123.493 120.400 0.104 0.000 2.183 271 K HA 0.722 5.042 4.320 0.000 0.000 0.274 271 K C -0.120 176.675 176.600 0.326 0.000 1.009 271 K CA -0.208 56.208 56.287 0.215 0.000 0.888 271 K CB 1.404 33.999 32.500 0.158 0.000 1.078 271 K HN 0.926 nan 8.250 nan 0.000 0.459 272 T N 1.298 116.048 114.554 0.327 0.000 2.908 272 T HA 0.542 4.892 4.350 0.000 0.000 0.290 272 T C -1.161 173.640 174.700 0.168 0.000 1.034 272 T CA -1.030 61.227 62.100 0.262 0.000 1.010 272 T CB 1.404 70.331 68.868 0.097 0.000 1.068 272 T HN 0.372 nan 8.240 nan 0.000 0.481 273 L N 1.969 123.159 121.223 -0.055 0.000 2.406 273 L HA 0.546 4.886 4.340 0.000 0.000 0.270 273 L C 0.712 177.585 176.870 0.005 0.000 0.982 273 L CA -0.303 54.453 54.840 -0.141 0.000 0.843 273 L CB 1.478 43.174 42.059 -0.606 0.000 1.225 273 L HN 0.817 nan 8.230 nan 0.000 0.412 274 K N 1.717 122.130 120.400 0.022 0.000 2.116 274 K HA 0.129 4.449 4.320 0.000 0.000 0.203 274 K C -0.019 176.583 176.600 0.004 0.000 1.052 274 K CA 0.595 56.884 56.287 0.004 0.000 0.952 274 K CB 0.408 32.913 32.500 0.009 0.000 0.729 274 K HN 0.542 nan 8.250 nan 0.000 0.446 275 E N 0.798 121.024 120.200 0.044 0.000 2.222 275 E HA 0.077 4.428 4.350 0.000 0.000 0.267 275 E C -1.061 175.616 176.600 0.128 0.000 0.963 275 E CA -0.402 56.029 56.400 0.051 0.000 0.837 275 E CB 1.425 31.142 29.700 0.027 0.000 1.183 275 E HN -0.074 nan 8.360 nan 0.000 0.403 276 D N 1.580 122.050 120.400 0.116 0.000 2.563 276 D HA 0.118 4.758 4.640 0.000 0.000 0.222 276 D C -0.469 175.868 176.300 0.061 0.000 1.145 276 D CA -0.026 54.071 54.000 0.162 0.000 1.001 276 D CB -0.201 40.676 40.800 0.128 0.000 1.049 276 D HN 0.383 nan 8.370 nan 0.000 0.515 277 T N -1.841 112.725 114.554 0.021 0.000 2.807 277 T HA 0.324 4.674 4.350 0.000 0.000 0.277 277 T C 1.576 176.254 174.700 -0.037 0.000 1.006 277 T CA -0.730 61.366 62.100 -0.007 0.000 1.006 277 T CB 0.797 69.661 68.868 -0.007 0.000 1.274 277 T HN 0.054 nan 8.240 nan 0.000 0.569 278 M N 0.426 120.007 119.600 -0.032 0.000 2.446 278 M HA -0.022 4.458 4.480 0.000 0.000 0.263 278 M C 1.932 178.200 176.300 -0.053 0.000 1.066 278 M CA 1.283 56.559 55.300 -0.041 0.000 1.087 278 M CB -0.562 32.021 32.600 -0.028 0.000 1.406 278 M HN 0.723 nan 8.290 nan 0.000 0.459 279 E N -0.243 119.927 120.200 -0.052 0.000 2.265 279 E HA -0.152 4.198 4.350 0.000 0.000 0.196 279 E C 1.910 178.461 176.600 -0.082 0.000 0.996 279 E CA 0.997 57.368 56.400 -0.048 0.000 0.832 279 E CB -0.201 29.479 29.700 -0.034 0.000 0.756 279 E HN 0.337 nan 8.360 nan 0.000 0.491 280 V N 1.620 121.432 119.914 -0.170 0.000 2.469 280 V HA -0.303 3.817 4.120 0.000 0.000 0.251 280 V C 2.358 178.353 176.094 -0.164 0.000 1.064 280 V CA 2.056 64.170 62.300 -0.309 0.000 1.066 280 V CB -0.484 31.061 31.823 -0.462 0.000 0.667 280 V HN 0.325 nan 8.190 nan 0.000 0.461 281 E N 0.127 120.264 120.200 -0.105 0.000 2.058 281 E HA -0.311 4.039 4.350 0.000 0.000 0.194 281 E C 2.205 178.773 176.600 -0.054 0.000 0.997 281 E CA 1.772 58.127 56.400 -0.074 0.000 0.801 281 E CB -0.040 29.626 29.700 -0.057 0.000 0.746 281 E HN 0.599 nan 8.360 nan 0.000 0.450 282 E N -0.256 119.922 120.200 -0.037 0.000 2.152 282 E HA -0.138 4.212 4.350 0.000 0.000 0.192 282 E C 1.633 178.219 176.600 -0.024 0.000 0.983 282 E CA 0.732 57.110 56.400 -0.037 0.000 0.818 282 E CB -0.362 29.317 29.700 -0.035 0.000 0.758 282 E HN 0.330 nan 8.360 nan 0.000 0.467 283 F N 0.314 120.172 119.950 -0.153 0.000 2.102 283 F HA -0.107 4.419 4.527 -0.000 0.000 0.298 283 F C 1.734 177.433 175.800 -0.168 0.000 1.105 283 F CA 1.327 59.233 58.000 -0.158 0.000 1.239 283 F CB -0.006 38.875 39.000 -0.197 0.000 0.991 283 F HN 0.023 nan 8.300 nan 0.000 0.474 284 L N -0.080 121.151 121.223 0.014 0.000 2.141 284 L HA -0.190 4.150 4.340 0.000 0.000 0.209 284 L C 2.427 179.225 176.870 -0.121 0.000 1.094 284 L CA 1.338 56.141 54.840 -0.061 0.000 0.763 284 L CB -0.694 41.327 42.059 -0.064 0.000 0.908 284 L HN 0.108 nan 8.230 nan 0.000 0.437 285 K N 0.682 121.016 120.400 -0.111 0.000 2.057 285 K HA -0.251 4.069 4.320 0.000 0.000 0.207 285 K C 2.065 178.562 176.600 -0.172 0.000 1.049 285 K CA 1.611 57.828 56.287 -0.117 0.000 0.931 285 K CB 0.038 32.487 32.500 -0.085 0.000 0.714 285 K HN 0.262 nan 8.250 nan 0.000 0.440 286 E N -0.003 120.066 120.200 -0.219 0.000 2.058 286 E HA -0.225 4.125 4.350 0.000 0.000 0.194 286 E C 1.791 178.179 176.600 -0.352 0.000 0.997 286 E CA 1.239 57.461 56.400 -0.297 0.000 0.801 286 E CB -0.195 29.284 29.700 -0.369 0.000 0.746 286 E HN 0.409 nan 8.360 nan 0.000 0.450 287 A N 1.228 123.825 122.820 -0.372 0.000 1.908 287 A HA -0.144 4.176 4.320 0.000 0.000 0.218 287 A C 2.431 179.799 177.584 -0.360 0.000 1.181 287 A CA 2.037 53.850 52.037 -0.372 0.000 0.627 287 A CB -0.908 17.917 19.000 -0.292 0.000 0.818 287 A HN 0.453 nan 8.150 nan 0.000 0.445 288 A N -0.693 121.964 122.820 -0.271 0.000 1.902 288 A HA 0.005 4.325 4.320 0.000 0.000 0.217 288 A C 2.238 179.669 177.584 -0.255 0.000 1.181 288 A CA 1.790 53.685 52.037 -0.236 0.000 0.623 288 A CB -0.897 18.012 19.000 -0.152 0.000 0.818 288 A HN 0.393 nan 8.150 nan 0.000 0.443 289 V N -0.058 119.695 119.914 -0.268 0.000 2.358 289 V HA -0.299 3.821 4.120 0.000 0.000 0.246 289 V C 2.613 178.489 176.094 -0.364 0.000 1.047 289 V CA 2.201 64.311 62.300 -0.317 0.000 1.035 289 V CB -0.675 30.901 31.823 -0.412 0.000 0.658 289 V HN 0.577 nan 8.190 nan 0.000 0.452 290 M N -0.745 118.617 119.600 -0.397 0.000 2.279 290 M HA -0.173 4.307 4.480 0.000 0.000 0.264 290 M C 2.100 178.134 176.300 -0.443 0.000 1.062 290 M CA 1.565 56.626 55.300 -0.399 0.000 1.099 290 M CB -0.436 31.919 32.600 -0.408 0.000 1.394 290 M HN 0.252 nan 8.290 nan 0.000 0.426 291 K N -0.148 119.924 120.400 -0.546 0.000 2.283 291 K HA -0.170 4.150 4.320 0.000 0.000 0.202 291 K C 1.764 178.259 176.600 -0.174 0.000 1.048 291 K CA 0.987 56.901 56.287 -0.621 0.000 0.948 291 K CB 0.022 32.097 32.500 -0.708 0.000 0.742 291 K HN 0.166 nan 8.250 nan 0.000 0.458 292 E N 1.122 121.232 120.200 -0.149 0.000 2.364 292 E HA 0.032 4.382 4.350 0.000 0.000 0.196 292 E C 0.286 176.895 176.600 0.015 0.000 0.990 292 E CA -0.006 56.370 56.400 -0.040 0.000 0.886 292 E CB 0.296 29.955 29.700 -0.067 0.000 0.866 292 E HN 0.312 nan 8.360 nan 0.000 0.493 293 I N -0.947 119.603 120.570 -0.032 0.000 2.385 293 I HA 0.514 4.684 4.170 0.000 0.000 0.294 293 I C -0.515 175.636 176.117 0.057 0.000 0.988 293 I CA -0.940 60.423 61.300 0.104 0.000 1.265 293 I CB 1.500 39.517 38.000 0.028 0.000 1.388 293 I HN -0.188 nan 8.210 nan 0.000 0.480 294 K N 5.605 126.027 120.400 0.037 0.000 2.588 294 K HA 0.428 4.748 4.320 0.000 0.000 0.250 294 K C -1.814 174.562 176.600 -0.372 0.000 0.972 294 K CA -0.576 55.650 56.287 -0.102 0.000 0.821 294 K CB 1.391 33.887 32.500 -0.007 0.000 1.249 294 K HN 0.939 nan 8.250 nan 0.000 0.442 295 H N 4.360 123.171 119.070 -0.432 0.000 3.094 295 H HA 0.194 4.750 4.556 0.000 0.000 0.346 295 H C -2.414 172.756 175.328 -0.262 0.000 1.238 295 H CA -1.244 54.499 56.048 -0.507 0.000 1.209 295 H CB 2.379 31.665 29.762 -0.792 0.000 1.911 295 H HN 0.392 nan 8.280 nan 0.000 0.540 296 P HA -0.061 nan 4.420 nan 0.000 0.221 296 P C -0.021 177.237 177.300 -0.070 0.000 1.145 296 P CA 1.180 64.117 63.100 -0.271 0.000 0.795 296 P CB 0.336 31.842 31.700 -0.323 0.000 0.775 297 N N -0.974 117.828 118.700 0.171 0.000 2.275 297 N HA 0.234 4.974 4.740 0.000 0.000 0.236 297 N C -0.264 175.278 175.510 0.053 0.000 1.154 297 N CA -0.099 53.018 53.050 0.112 0.000 0.866 297 N CB 0.234 38.779 38.487 0.097 0.000 1.093 297 N HN 0.092 nan 8.380 nan 0.000 0.515 298 L N 0.590 121.838 121.223 0.041 0.000 2.346 298 L HA 0.455 4.795 4.340 0.000 0.000 0.276 298 L C -0.094 176.754 176.870 -0.037 0.000 1.006 298 L CA -1.150 53.677 54.840 -0.022 0.000 0.817 298 L CB 2.133 44.167 42.059 -0.042 0.000 1.272 298 L HN -0.088 nan 8.230 nan 0.000 0.421 299 V N 3.821 123.704 119.914 -0.051 0.000 2.617 299 V HA -0.046 4.075 4.120 0.000 0.000 0.304 299 V C 0.247 176.305 176.094 -0.060 0.000 1.040 299 V CA 0.228 62.496 62.300 -0.053 0.000 1.149 299 V CB 1.267 33.047 31.823 -0.072 0.000 0.914 299 V HN 0.874 nan 8.190 nan 0.000 0.487 300 Q N 5.382 125.166 119.800 -0.026 0.000 2.322 300 Q HA 0.313 4.653 4.340 0.000 0.000 0.256 300 Q C -0.597 175.407 176.000 0.007 0.000 0.960 300 Q CA -0.897 54.904 55.803 -0.004 0.000 0.934 300 Q CB 1.369 30.125 28.738 0.031 0.000 1.200 300 Q HN 0.789 nan 8.270 nan 0.000 0.435 301 L N 4.965 126.171 121.223 -0.028 0.000 2.499 301 L HA -0.028 4.312 4.340 0.000 0.000 0.273 301 L C -0.036 176.943 176.870 0.182 0.000 1.195 301 L CA 0.951 55.769 54.840 -0.037 0.000 0.882 301 L CB 0.475 42.370 42.059 -0.275 0.000 1.133 301 L HN 0.893 nan 8.230 nan 0.000 0.483 302 L N 4.206 125.526 121.223 0.162 0.000 2.500 302 L HA 0.507 4.847 4.340 0.000 0.000 0.219 302 L C 0.910 177.901 176.870 0.200 0.000 1.057 302 L CA 0.342 55.302 54.840 0.201 0.000 0.854 302 L CB 0.013 42.117 42.059 0.076 0.000 1.078 302 L HN 0.813 nan 8.230 nan 0.000 0.480 303 G N -0.139 108.747 108.800 0.144 0.000 2.466 303 G HA2 0.479 4.439 3.960 0.000 0.000 0.291 303 G HA3 0.479 4.439 3.960 0.000 0.000 0.291 303 G C -1.865 173.076 174.900 0.069 0.000 1.460 303 G CA -0.020 45.168 45.100 0.147 0.000 0.791 303 G HN -0.132 nan 8.290 nan 0.000 0.505 304 V N -3.643 116.325 119.914 0.090 0.000 3.078 304 V HA 0.828 4.948 4.120 0.000 0.000 0.311 304 V C -0.576 175.571 176.094 0.089 0.000 1.138 304 V CA -1.151 61.200 62.300 0.086 0.000 1.007 304 V CB 1.576 33.425 31.823 0.044 0.000 1.045 304 V HN 1.222 nan 8.190 nan 0.000 0.432 305 C N 2.328 121.704 119.300 0.127 0.000 2.437 305 C HA 0.714 5.174 4.460 0.000 0.000 0.307 305 C C 0.966 176.022 174.990 0.109 0.000 1.093 305 C CA 0.333 59.356 59.018 0.008 0.000 1.463 305 C CB -0.175 27.416 27.740 -0.247 0.000 1.926 305 C HN 1.102 nan 8.230 nan 0.000 0.420 306 T N -1.814 112.825 114.554 0.142 0.000 3.337 306 T HA 0.178 4.528 4.350 0.000 0.000 0.299 306 T C 0.988 175.832 174.700 0.241 0.000 0.998 306 T CA -0.335 61.958 62.100 0.321 0.000 0.948 306 T CB -0.165 68.868 68.868 0.275 0.000 1.170 306 T HN 0.561 nan 8.240 nan 0.000 0.508 307 R N 1.499 122.048 120.500 0.082 0.000 2.210 307 R HA 0.241 4.581 4.340 0.000 0.000 0.203 307 R C 0.633 176.944 176.300 0.018 0.000 1.010 307 R CA 0.750 56.877 56.100 0.046 0.000 1.008 307 R CB 0.182 30.476 30.300 -0.009 0.000 0.923 307 R HN 0.786 nan 8.270 nan 0.000 0.469 308 E N -0.637 119.489 120.200 -0.124 0.000 2.409 308 E HA 0.292 4.642 4.350 0.000 0.000 0.280 308 E C -3.111 172.927 176.600 -0.936 0.000 1.079 308 E CA -2.206 54.006 56.400 -0.313 0.000 0.840 308 E CB 1.512 31.083 29.700 -0.215 0.000 1.309 308 E HN -0.277 nan 8.360 nan 0.000 0.447 309 P HA 0.221 nan 4.420 nan 0.000 0.272 309 P C -2.388 174.554 177.300 -0.598 0.000 1.223 309 P CA -1.041 61.373 63.100 -1.144 0.000 0.784 309 P CB -0.232 31.133 31.700 -0.557 0.000 0.923 310 P HA 0.207 nan 4.420 nan 0.000 0.280 310 P C -0.933 176.086 177.300 -0.468 0.000 1.244 310 P CA -0.043 62.820 63.100 -0.395 0.000 0.784 310 P CB 0.330 31.965 31.700 -0.108 0.000 0.913 311 F N 1.905 121.765 119.950 -0.150 0.000 2.384 311 F HA 0.352 4.879 4.527 0.000 0.000 0.338 311 F C 0.734 176.679 175.800 0.240 0.000 1.103 311 F CA 0.012 57.943 58.000 -0.116 0.000 1.157 311 F CB 0.549 39.291 39.000 -0.430 0.000 1.167 311 F HN 0.244 nan 8.300 nan 0.000 0.529 312 Y N 2.714 123.200 120.300 0.309 0.000 2.446 312 Y HA 0.645 5.195 4.550 0.000 0.000 0.345 312 Y C -0.302 175.793 175.900 0.325 0.000 0.984 312 Y CA -1.335 56.949 58.100 0.307 0.000 1.058 312 Y CB 2.253 40.780 38.460 0.111 0.000 1.220 312 Y HN 0.273 nan 8.280 nan 0.000 0.455 313 I N 4.496 125.271 120.570 0.342 0.000 2.418 313 I HA 0.360 4.530 4.170 0.000 0.000 0.287 313 I C -0.897 175.234 176.117 0.024 0.000 1.008 313 I CA -0.506 60.818 61.300 0.039 0.000 1.104 313 I CB 1.764 39.622 38.000 -0.237 0.000 1.264 313 I HN 0.389 nan 8.210 nan 0.000 0.438 314 I N 5.788 126.360 120.570 0.003 0.000 2.378 314 I HA 0.423 4.593 4.170 0.000 0.000 0.291 314 I C 0.272 176.380 176.117 -0.016 0.000 0.992 314 I CA -0.236 61.057 61.300 -0.011 0.000 1.154 314 I CB 1.927 39.897 38.000 -0.051 0.000 1.315 314 I HN 0.579 nan 8.210 nan 0.000 0.448 315 T N 1.179 115.741 114.554 0.014 0.000 2.907 315 T HA 0.472 4.822 4.350 0.000 0.000 0.290 315 T C -0.302 174.457 174.700 0.097 0.000 1.066 315 T CA -0.993 61.125 62.100 0.030 0.000 1.012 315 T CB 1.567 70.429 68.868 -0.011 0.000 1.184 315 T HN 0.659 nan 8.240 nan 0.000 0.522 316 E N 0.451 120.714 120.200 0.106 0.000 2.438 316 E HA 0.181 4.531 4.350 0.000 0.000 0.261 316 E C -1.185 175.528 176.600 0.188 0.000 1.103 316 E CA -0.702 55.788 56.400 0.152 0.000 0.959 316 E CB 0.246 30.013 29.700 0.111 0.000 0.958 316 E HN 0.516 nan 8.360 nan 0.000 0.447 317 F N 2.279 122.261 119.950 0.053 0.000 2.415 317 F HA 0.304 4.831 4.527 -0.000 0.000 0.348 317 F C -0.616 175.205 175.800 0.036 0.000 1.119 317 F CA -1.142 56.882 58.000 0.041 0.000 1.069 317 F CB 1.268 40.292 39.000 0.040 0.000 1.124 317 F HN 0.349 nan 8.300 nan 0.000 0.472 318 M N 6.000 125.311 119.600 -0.481 0.000 2.061 318 M HA 0.158 4.638 4.480 0.000 0.000 0.346 318 M C 1.205 177.154 176.300 -0.584 0.000 1.112 318 M CA -0.319 54.773 55.300 -0.347 0.000 1.021 318 M CB 0.796 33.270 32.600 -0.211 0.000 1.530 318 M HN 0.758 nan 8.290 nan 0.000 0.437 319 T N -0.530 113.858 114.554 -0.277 0.000 2.915 319 T HA -0.122 4.228 4.350 0.000 0.000 0.269 319 T C 1.125 175.601 174.700 -0.373 0.000 1.071 319 T CA 1.361 63.312 62.100 -0.250 0.000 1.132 319 T CB -0.289 68.541 68.868 -0.063 0.000 0.878 319 T HN 0.585 nan 8.240 nan 0.000 0.479 320 Y N 1.830 122.056 120.300 -0.123 0.000 2.458 320 Y HA 0.463 5.013 4.550 0.000 0.000 0.256 320 Y C 1.834 177.693 175.900 -0.067 0.000 1.159 320 Y CA -0.161 57.919 58.100 -0.033 0.000 1.261 320 Y CB 0.063 38.523 38.460 0.001 0.000 1.119 320 Y HN 0.591 nan 8.280 nan 0.000 0.524 321 G N 1.444 110.182 108.800 -0.104 0.000 2.645 321 G HA2 -0.353 3.607 3.960 0.000 0.000 0.239 321 G HA3 -0.353 3.607 3.960 0.000 0.000 0.239 321 G C -0.346 174.498 174.900 -0.093 0.000 1.331 321 G CA -0.338 44.675 45.100 -0.145 0.000 0.890 321 G HN 0.605 nan 8.290 nan 0.000 0.572 322 N N -0.384 118.242 118.700 -0.124 0.000 2.525 322 N HA 0.413 5.153 4.740 0.000 0.000 0.271 322 N C 1.291 176.833 175.510 0.054 0.000 1.194 322 N CA 0.108 53.128 53.050 -0.050 0.000 0.964 322 N CB 1.132 39.563 38.487 -0.094 0.000 1.126 322 N HN 1.023 nan 8.380 nan 0.000 0.452 323 L N 1.669 122.932 121.223 0.068 0.000 2.141 323 L HA 0.055 4.395 4.340 0.000 0.000 0.209 323 L C 1.649 178.621 176.870 0.171 0.000 1.094 323 L CA 1.197 56.097 54.840 0.099 0.000 0.763 323 L CB -0.863 41.226 42.059 0.050 0.000 0.908 323 L HN 0.817 nan 8.230 nan 0.000 0.437 324 L N -0.429 120.885 121.223 0.152 0.000 1.994 324 L HA -0.194 4.146 4.340 0.000 0.000 0.208 324 L C 2.041 179.012 176.870 0.168 0.000 1.071 324 L CA 1.985 56.925 54.840 0.166 0.000 0.745 324 L CB -0.951 41.208 42.059 0.166 0.000 0.892 324 L HN 0.299 nan 8.230 nan 0.000 0.431 325 D N -1.845 118.647 120.400 0.153 0.000 2.178 325 D HA -0.220 4.421 4.640 0.000 0.000 0.202 325 D C 1.989 178.396 176.300 0.178 0.000 0.974 325 D CA 1.213 55.295 54.000 0.138 0.000 0.841 325 D CB -0.191 40.667 40.800 0.097 0.000 0.953 325 D HN 0.459 nan 8.370 nan 0.000 0.478 326 Y N 1.565 121.913 120.300 0.080 0.000 2.128 326 Y HA -0.186 4.364 4.550 0.000 0.000 0.284 326 Y C 2.247 178.213 175.900 0.110 0.000 1.154 326 Y CA 1.366 59.526 58.100 0.099 0.000 1.149 326 Y CB -0.378 38.138 38.460 0.094 0.000 0.976 326 Y HN -0.110 nan 8.280 nan 0.000 0.505 327 L N -0.250 121.128 121.223 0.258 0.000 2.046 327 L HA -0.242 4.098 4.340 0.000 0.000 0.208 327 L C 2.491 179.454 176.870 0.155 0.000 1.077 327 L CA 1.587 56.547 54.840 0.201 0.000 0.747 327 L CB -0.467 41.702 42.059 0.183 0.000 0.896 327 L HN 0.131 nan 8.230 nan 0.000 0.432 328 R N -0.187 120.387 120.500 0.123 0.000 2.237 328 R HA -0.101 4.240 4.340 0.000 0.000 0.219 328 R C 1.279 177.597 176.300 0.030 0.000 1.080 328 R CA 0.869 57.021 56.100 0.086 0.000 0.995 328 R CB 0.012 30.368 30.300 0.094 0.000 0.875 328 R HN 0.467 nan 8.270 nan 0.000 0.462 329 E N -0.442 119.759 120.200 0.001 0.000 2.562 329 E HA 0.034 4.385 4.350 0.000 0.000 0.214 329 E C 0.258 176.799 176.600 -0.098 0.000 0.979 329 E CA -0.319 56.062 56.400 -0.031 0.000 1.002 329 E CB 0.592 30.294 29.700 0.002 0.000 1.048 329 E HN 0.308 nan 8.360 nan 0.000 0.488 330 C N 0.633 119.840 119.300 -0.155 0.000 2.580 330 C HA 0.373 4.834 4.460 0.000 0.000 0.371 330 C C 0.573 175.472 174.990 -0.150 0.000 1.308 330 C CA -1.275 57.602 59.018 -0.234 0.000 2.428 330 C CB 0.306 27.861 27.740 -0.309 0.000 2.529 330 C HN 0.144 nan 8.230 nan 0.000 0.657 331 N N 0.848 119.474 118.700 -0.123 0.000 2.408 331 N HA 0.224 4.964 4.740 0.000 0.000 0.257 331 N C 0.887 176.348 175.510 -0.082 0.000 1.064 331 N CA -0.114 52.884 53.050 -0.086 0.000 0.952 331 N CB 0.425 38.887 38.487 -0.042 0.000 1.093 331 N HN 0.702 nan 8.380 nan 0.000 0.490 332 R N 2.042 122.462 120.500 -0.133 0.000 2.280 332 R HA -0.031 4.309 4.340 0.000 0.000 0.207 332 R C 0.891 177.165 176.300 -0.044 0.000 1.043 332 R CA 0.545 56.565 56.100 -0.134 0.000 1.006 332 R CB 0.274 30.377 30.300 -0.327 0.000 0.885 332 R HN 0.518 nan 8.270 nan 0.000 0.467 333 Q N 0.791 120.570 119.800 -0.036 0.000 2.172 333 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 333 Q C 1.310 177.321 176.000 0.017 0.000 0.964 333 Q CA 1.458 57.256 55.803 -0.008 0.000 0.855 333 Q CB 0.248 28.980 28.738 -0.009 0.000 0.918 333 Q HN 0.402 nan 8.270 nan 0.000 0.444 334 E N -1.154 119.063 120.200 0.028 0.000 2.042 334 E HA 0.022 4.372 4.350 0.000 0.000 0.189 334 E C -0.097 176.518 176.600 0.026 0.000 0.974 334 E CA 0.551 56.995 56.400 0.073 0.000 0.806 334 E CB 0.443 30.218 29.700 0.124 0.000 0.769 334 E HN -0.058 nan 8.360 nan 0.000 0.451 335 V N 3.467 123.389 119.914 0.014 0.000 2.162 335 V HA 0.049 4.169 4.120 0.000 0.000 0.255 335 V C 0.255 176.407 176.094 0.097 0.000 1.304 335 V CA -0.287 62.005 62.300 -0.013 0.000 1.198 335 V CB -0.439 31.435 31.823 0.086 0.000 1.333 335 V HN 0.174 nan 8.190 nan 0.000 0.493 336 S N 2.828 118.551 115.700 0.039 0.000 2.694 336 S HA 0.672 5.142 4.470 0.000 0.000 0.278 336 S C 1.654 176.298 174.600 0.073 0.000 1.152 336 S CA -0.017 58.227 58.200 0.074 0.000 1.010 336 S CB 1.532 64.756 63.200 0.041 0.000 1.104 336 S HN 0.581 nan 8.310 nan 0.000 0.547 337 A N 0.192 123.055 122.820 0.071 0.000 1.917 337 A HA -0.080 4.241 4.320 0.000 0.000 0.219 337 A C 2.237 179.871 177.584 0.084 0.000 1.182 337 A CA 1.962 54.036 52.037 0.061 0.000 0.633 337 A CB -1.409 17.621 19.000 0.050 0.000 0.819 337 A HN 1.014 nan 8.150 nan 0.000 0.448 338 V N -0.385 119.584 119.914 0.092 0.000 2.515 338 V HA -0.149 3.971 4.120 0.000 0.000 0.250 338 V C 2.351 178.584 176.094 0.231 0.000 1.058 338 V CA 2.171 64.569 62.300 0.164 0.000 1.064 338 V CB -0.241 31.647 31.823 0.108 0.000 0.675 338 V HN 0.332 nan 8.190 nan 0.000 0.461 339 V N 0.133 120.114 119.914 0.112 0.000 2.453 339 V HA -0.189 3.931 4.120 0.000 0.000 0.247 339 V C 2.367 178.503 176.094 0.071 0.000 1.048 339 V CA 1.997 64.339 62.300 0.071 0.000 1.049 339 V CB -0.493 31.220 31.823 -0.184 0.000 0.672 339 V HN 0.490 nan 8.190 nan 0.000 0.457 340 L N -0.769 120.469 121.223 0.025 0.000 2.083 340 L HA -0.168 4.172 4.340 0.000 0.000 0.209 340 L C 2.407 179.298 176.870 0.036 0.000 1.083 340 L CA 1.469 56.289 54.840 -0.034 0.000 0.752 340 L CB -0.550 41.444 42.059 -0.107 0.000 0.899 340 L HN 0.304 nan 8.230 nan 0.000 0.433 341 L N -1.551 119.764 121.223 0.153 0.000 2.093 341 L HA -0.252 4.088 4.340 0.000 0.000 0.208 341 L C 2.667 179.637 176.870 0.166 0.000 1.085 341 L CA 1.086 56.085 54.840 0.265 0.000 0.755 341 L CB -0.588 41.703 42.059 0.388 0.000 0.904 341 L HN 0.198 nan 8.230 nan 0.000 0.435 342 Y N 0.629 120.879 120.300 -0.083 0.000 2.181 342 Y HA -0.287 4.263 4.550 0.000 0.000 0.288 342 Y C 2.510 178.250 175.900 -0.266 0.000 1.146 342 Y CA 1.493 59.312 58.100 -0.467 0.000 1.164 342 Y CB -0.317 37.936 38.460 -0.345 0.000 0.982 342 Y HN 0.071 nan 8.280 nan 0.000 0.515 343 M N -0.438 119.043 119.600 -0.199 0.000 2.065 343 M HA -0.243 4.237 4.480 0.000 0.000 0.259 343 M C 2.479 178.634 176.300 -0.242 0.000 1.069 343 M CA 2.057 57.202 55.300 -0.259 0.000 1.110 343 M CB -0.679 31.835 32.600 -0.143 0.000 1.328 343 M HN 0.349 nan 8.290 nan 0.000 0.405 344 A N -0.295 122.386 122.820 -0.232 0.000 1.933 344 A HA -0.145 4.175 4.320 0.000 0.000 0.218 344 A C 2.184 179.594 177.584 -0.290 0.000 1.175 344 A CA 2.190 54.010 52.037 -0.363 0.000 0.628 344 A CB -1.137 17.410 19.000 -0.756 0.000 0.814 344 A HN 0.495 nan 8.150 nan 0.000 0.444 345 T N 0.045 114.493 114.554 -0.177 0.000 2.746 345 T HA -0.173 4.177 4.350 0.000 0.000 0.267 345 T C 2.068 176.772 174.700 0.006 0.000 1.039 345 T CA 1.726 63.817 62.100 -0.015 0.000 1.142 345 T CB -0.260 68.593 68.868 -0.026 0.000 0.866 345 T HN 0.635 nan 8.240 nan 0.000 0.444 346 Q N 0.185 119.874 119.800 -0.184 0.000 2.084 346 Q HA -0.005 4.335 4.340 0.000 0.000 0.202 346 Q C 2.368 178.309 176.000 -0.097 0.000 0.978 346 Q CA 1.226 56.925 55.803 -0.173 0.000 0.844 346 Q CB -0.359 28.154 28.738 -0.375 0.000 0.898 346 Q HN 0.512 nan 8.270 nan 0.000 0.426 347 I N 0.761 121.276 120.570 -0.091 0.000 2.252 347 I HA -0.268 3.902 4.170 0.000 0.000 0.245 347 I C 2.578 178.639 176.117 -0.093 0.000 1.102 347 I CA 1.329 62.603 61.300 -0.044 0.000 1.385 347 I CB -0.357 37.683 38.000 0.068 0.000 1.064 347 I HN 0.214 nan 8.210 nan 0.000 0.414 348 S N -0.735 114.933 115.700 -0.053 0.000 2.423 348 S HA -0.183 4.287 4.470 0.000 0.000 0.231 348 S C 2.107 176.624 174.600 -0.138 0.000 1.014 348 S CA 1.401 59.480 58.200 -0.202 0.000 0.965 348 S CB -0.499 62.642 63.200 -0.098 0.000 0.785 348 S HN 0.406 nan 8.310 nan 0.000 0.495 349 S N 1.870 117.528 115.700 -0.070 0.000 2.368 349 S HA 0.062 4.532 4.470 0.000 0.000 0.224 349 S C 2.161 176.516 174.600 -0.409 0.000 1.029 349 S CA 1.108 59.129 58.200 -0.298 0.000 0.988 349 S CB -0.909 62.210 63.200 -0.135 0.000 0.838 349 S HN 0.782 nan 8.310 nan 0.000 0.462 350 A N 1.845 124.417 122.820 -0.414 0.000 1.902 350 A HA -0.051 4.270 4.320 0.000 0.000 0.217 350 A C 2.220 179.544 177.584 -0.433 0.000 1.181 350 A CA 1.718 53.406 52.037 -0.581 0.000 0.623 350 A CB -0.560 18.265 19.000 -0.291 0.000 0.818 350 A HN 0.551 nan 8.150 nan 0.000 0.443 351 M N -0.702 118.591 119.600 -0.512 0.000 2.254 351 M HA -0.065 4.415 4.480 0.000 0.000 0.265 351 M C 1.944 177.900 176.300 -0.573 0.000 1.066 351 M CA 1.477 56.293 55.300 -0.808 0.000 1.123 351 M CB -1.368 30.137 32.600 -1.826 0.000 1.388 351 M HN 0.708 nan 8.290 nan 0.000 0.425 352 E N -0.231 119.773 120.200 -0.327 0.000 2.085 352 E HA -0.258 4.092 4.350 0.000 0.000 0.194 352 E C 2.059 178.618 176.600 -0.069 0.000 0.994 352 E CA 1.327 57.680 56.400 -0.078 0.000 0.801 352 E CB -0.206 29.460 29.700 -0.057 0.000 0.743 352 E HN 0.496 nan 8.360 nan 0.000 0.453 353 Y N 1.069 121.214 120.300 -0.259 0.000 2.163 353 Y HA -0.157 4.393 4.550 0.000 0.000 0.288 353 Y C 1.942 177.774 175.900 -0.113 0.000 1.136 353 Y CA 1.634 59.622 58.100 -0.187 0.000 1.147 353 Y CB -0.201 38.055 38.460 -0.340 0.000 0.987 353 Y HN 0.020 nan 8.280 nan 0.000 0.509 354 L N 0.311 121.443 121.223 -0.151 0.000 2.131 354 L HA -0.198 4.142 4.340 0.000 0.000 0.210 354 L C 2.521 179.346 176.870 -0.076 0.000 1.092 354 L CA 1.820 56.600 54.840 -0.100 0.000 0.759 354 L CB -0.623 41.478 42.059 0.070 0.000 0.903 354 L HN 0.357 nan 8.230 nan 0.000 0.435 355 E N 0.867 121.039 120.200 -0.048 0.000 2.077 355 E HA -0.248 4.103 4.350 0.000 0.000 0.193 355 E C 2.102 178.684 176.600 -0.031 0.000 0.989 355 E CA 1.250 57.672 56.400 0.037 0.000 0.800 355 E CB 0.145 29.937 29.700 0.154 0.000 0.746 355 E HN 0.404 nan 8.360 nan 0.000 0.452 356 K N 0.070 120.407 120.400 -0.105 0.000 2.097 356 K HA -0.092 4.228 4.320 0.000 0.000 0.206 356 K C 2.027 178.530 176.600 -0.161 0.000 1.049 356 K CA 1.115 57.328 56.287 -0.125 0.000 0.933 356 K CB 0.090 32.496 32.500 -0.157 0.000 0.717 356 K HN -0.034 nan 8.250 nan 0.000 0.442 357 K N 0.631 120.873 120.400 -0.263 0.000 2.439 357 K HA -0.060 4.261 4.320 0.000 0.000 0.197 357 K C 0.294 176.862 176.600 -0.054 0.000 1.041 357 K CA 0.320 56.489 56.287 -0.195 0.000 0.970 357 K CB -0.415 31.920 32.500 -0.275 0.000 0.773 357 K HN 0.139 nan 8.250 nan 0.000 0.479 358 N N 0.309 118.992 118.700 -0.028 0.000 2.727 358 N HA -0.241 4.499 4.740 0.000 0.000 0.249 358 N C -1.237 174.306 175.510 0.054 0.000 1.048 358 N CA 0.177 53.235 53.050 0.013 0.000 0.714 358 N CB -1.541 36.949 38.487 0.004 0.000 0.959 358 N HN 0.175 nan 8.380 nan 0.000 0.544 359 F N 0.872 120.785 119.950 -0.062 0.000 2.391 359 F HA 0.510 5.036 4.527 -0.000 0.000 0.359 359 F C 0.222 176.023 175.800 0.002 0.000 1.122 359 F CA -1.001 56.971 58.000 -0.047 0.000 1.120 359 F CB 0.449 39.407 39.000 -0.070 0.000 1.142 359 F HN 0.075 nan 8.300 nan 0.000 0.483 360 I N 7.220 127.358 120.570 -0.720 0.000 2.352 360 I HA 0.052 4.222 4.170 0.000 0.000 0.290 360 I C 1.359 177.006 176.117 -0.784 0.000 1.036 360 I CA -0.196 60.824 61.300 -0.467 0.000 1.336 360 I CB 0.897 38.753 38.000 -0.239 0.000 1.407 360 I HN 0.712 nan 8.210 nan 0.000 0.497 361 H N 7.710 126.540 119.070 -0.399 0.000 2.333 361 H HA -0.008 4.548 4.556 0.000 0.000 0.302 361 H C 1.174 176.414 175.328 -0.145 0.000 1.075 361 H CA 1.802 57.725 56.048 -0.208 0.000 1.348 361 H CB 0.434 30.223 29.762 0.044 0.000 1.393 361 H HN 0.663 nan 8.280 nan 0.000 0.509 362 R N -0.987 119.614 120.500 0.168 0.000 3.603 362 R HA -0.161 4.179 4.340 0.000 0.000 0.479 362 R C -0.427 176.007 176.300 0.224 0.000 0.745 362 R CA 1.271 57.439 56.100 0.112 0.000 1.476 362 R CB -1.470 28.671 30.300 -0.265 0.000 2.147 362 R HN 0.321 nan 8.270 nan 0.000 0.447 363 D N 0.254 120.922 120.400 0.446 0.000 3.100 363 D HA 0.158 4.798 4.640 0.000 0.000 0.350 363 D C -1.178 175.242 176.300 0.199 0.000 1.310 363 D CA -0.424 53.752 54.000 0.294 0.000 0.741 363 D CB 0.357 41.283 40.800 0.210 0.000 1.248 363 D HN 0.041 nan 8.370 nan 0.000 0.527 364 L N 1.561 122.809 121.223 0.041 0.000 2.410 364 L HA 0.679 5.020 4.340 0.000 0.000 0.273 364 L C -0.429 176.453 176.870 0.021 0.000 1.152 364 L CA 0.397 55.142 54.840 -0.160 0.000 0.855 364 L CB 0.662 42.667 42.059 -0.089 0.000 1.129 364 L HN 0.259 nan 8.230 nan 0.000 0.463 365 A N 3.666 126.472 122.820 -0.023 0.000 2.549 365 A HA 0.630 4.951 4.320 0.000 0.000 0.291 365 A C 0.318 177.927 177.584 0.042 0.000 1.034 365 A CA -0.155 51.861 52.037 -0.034 0.000 0.655 365 A CB -0.042 18.581 19.000 -0.627 0.000 1.299 365 A HN 1.112 nan 8.150 nan 0.000 0.427 366 A N 0.585 123.486 122.820 0.134 0.000 1.972 366 A HA -0.113 4.207 4.320 0.000 0.000 0.219 366 A C 1.896 179.546 177.584 0.111 0.000 1.169 366 A CA 1.955 54.066 52.037 0.123 0.000 0.635 366 A CB -0.623 18.476 19.000 0.166 0.000 0.810 366 A HN 1.139 nan 8.150 nan 0.000 0.446 367 R N -0.922 119.626 120.500 0.080 0.000 2.241 367 R HA -0.015 4.326 4.340 0.000 0.000 0.224 367 R C 0.579 177.018 176.300 0.233 0.000 1.101 367 R CA 1.488 57.669 56.100 0.137 0.000 0.995 367 R CB -0.407 29.914 30.300 0.035 0.000 0.870 367 R HN 0.312 nan 8.270 nan 0.000 0.463 368 N N -0.022 118.796 118.700 0.196 0.000 2.230 368 N HA 0.119 4.860 4.740 0.000 0.000 0.202 368 N C -0.758 174.907 175.510 0.258 0.000 1.119 368 N CA -0.069 53.175 53.050 0.324 0.000 0.851 368 N CB 0.519 39.167 38.487 0.269 0.000 0.990 368 N HN 0.151 nan 8.380 nan 0.000 0.497 369 C N 0.688 120.089 119.300 0.169 0.000 2.399 369 C HA 0.632 5.092 4.460 0.000 0.000 0.348 369 C C 0.314 175.358 174.990 0.090 0.000 1.183 369 C CA -0.782 58.297 59.018 0.101 0.000 2.023 369 C CB 1.043 28.805 27.740 0.036 0.000 2.361 369 C HN 0.155 nan 8.230 nan 0.000 0.521 370 L N 1.581 122.825 121.223 0.035 0.000 2.354 370 L HA 0.808 5.149 4.340 0.000 0.000 0.264 370 L C -0.872 175.943 176.870 -0.091 0.000 1.008 370 L CA -0.605 54.227 54.840 -0.013 0.000 0.819 370 L CB 1.783 43.849 42.059 0.012 0.000 1.339 370 L HN 0.335 nan 8.230 nan 0.000 0.420 371 V N 0.562 120.393 119.914 -0.138 0.000 2.604 371 V HA 0.795 4.915 4.120 0.000 0.000 0.305 371 V C 0.307 176.347 176.094 -0.090 0.000 1.043 371 V CA -0.351 61.812 62.300 -0.227 0.000 0.888 371 V CB 1.554 33.035 31.823 -0.570 0.000 0.995 371 V HN 0.920 nan 8.190 nan 0.000 0.429 372 G N 2.082 110.846 108.800 -0.060 0.000 3.119 372 G HA2 0.564 4.524 3.960 0.000 0.000 0.206 372 G HA3 0.564 4.524 3.960 0.000 0.000 0.206 372 G C -0.608 174.357 174.900 0.108 0.000 1.313 372 G CA -0.538 44.610 45.100 0.079 0.000 1.010 372 G HN 0.532 nan 8.290 nan 0.000 0.578 373 E N 1.063 121.348 120.200 0.140 0.000 2.404 373 E HA 0.052 4.402 4.350 0.000 0.000 0.261 373 E C -0.103 176.463 176.600 -0.056 0.000 1.074 373 E CA -0.093 56.358 56.400 0.084 0.000 0.917 373 E CB 0.339 30.109 29.700 0.116 0.000 0.965 373 E HN 0.444 nan 8.360 nan 0.000 0.433 374 N N 1.544 120.128 118.700 -0.194 0.000 2.735 374 N HA -0.240 4.500 4.740 0.000 0.000 0.248 374 N C -0.649 174.810 175.510 -0.086 0.000 1.083 374 N CA 1.327 54.250 53.050 -0.211 0.000 0.703 374 N CB -1.753 36.724 38.487 -0.016 0.000 1.005 374 N HN 0.708 nan 8.380 nan 0.000 0.550 375 H N -4.029 115.057 119.070 0.027 0.000 2.899 375 H HA -0.206 4.350 4.556 0.000 0.000 0.282 375 H C 0.505 175.829 175.328 -0.005 0.000 1.198 375 H CA 0.740 56.805 56.048 0.027 0.000 1.140 375 H CB -1.276 28.613 29.762 0.213 0.000 1.317 375 H HN 0.352 nan 8.280 nan 0.000 0.375 376 L N 1.198 122.442 121.223 0.034 0.000 2.499 376 L HA 0.313 4.653 4.340 0.000 0.000 0.273 376 L C -0.099 176.687 176.870 -0.140 0.000 1.195 376 L CA 0.179 54.990 54.840 -0.047 0.000 0.882 376 L CB 0.652 42.709 42.059 -0.004 0.000 1.133 376 L HN 0.116 nan 8.230 nan 0.000 0.483 377 V N 5.743 125.538 119.914 -0.198 0.000 2.604 377 V HA 0.566 4.686 4.120 0.000 0.000 0.305 377 V C -0.253 175.767 176.094 -0.124 0.000 1.043 377 V CA -0.891 61.305 62.300 -0.174 0.000 0.888 377 V CB 1.845 33.545 31.823 -0.205 0.000 0.995 377 V HN 0.763 nan 8.190 nan 0.000 0.429 378 K N 2.837 123.189 120.400 -0.080 0.000 2.371 378 K HA 0.697 5.018 4.320 0.000 0.000 0.251 378 K C -1.278 175.307 176.600 -0.026 0.000 0.934 378 K CA -0.866 55.392 56.287 -0.049 0.000 0.798 378 K CB 2.840 35.319 32.500 -0.036 0.000 1.204 378 K HN 0.379 nan 8.250 nan 0.000 0.427 379 V N 1.894 121.794 119.914 -0.023 0.000 2.649 379 V HA 0.464 4.585 4.120 0.000 0.000 0.292 379 V C 0.155 176.269 176.094 0.034 0.000 1.055 379 V CA 0.015 62.320 62.300 0.008 0.000 1.023 379 V CB 1.066 32.880 31.823 -0.016 0.000 0.992 379 V HN 0.991 nan 8.190 nan 0.000 0.480 380 A N 3.531 126.402 122.820 0.086 0.000 2.524 380 A HA 0.860 5.180 4.320 0.000 0.000 0.289 380 A C -1.401 176.233 177.584 0.085 0.000 1.248 380 A CA -0.501 51.530 52.037 -0.009 0.000 0.712 380 A CB 2.004 20.945 19.000 -0.098 0.000 1.312 380 A HN 0.685 nan 8.150 nan 0.000 0.441 381 D N -1.476 118.804 120.400 -0.199 0.000 2.966 381 D HA 0.531 5.171 4.640 0.000 0.000 0.222 381 D C -1.327 174.761 176.300 -0.353 0.000 1.292 381 D CA -0.255 53.669 54.000 -0.125 0.000 0.907 381 D CB 0.910 41.573 40.800 -0.229 0.000 1.621 381 D HN 0.197 nan 8.370 nan 0.000 0.557 382 F N 1.532 121.488 119.950 0.010 0.000 2.678 382 F HA 0.322 4.849 4.527 0.000 0.000 0.305 382 F C 1.836 177.585 175.800 -0.084 0.000 1.090 382 F CA 0.144 58.138 58.000 -0.010 0.000 1.272 382 F CB 0.815 39.848 39.000 0.054 0.000 1.060 382 F HN 0.637 nan 8.300 nan 0.000 0.576 383 G N 1.502 110.300 108.800 -0.004 0.000 2.338 383 G HA2 -0.296 3.664 3.960 0.000 0.000 0.296 383 G HA3 -0.296 3.664 3.960 0.000 0.000 0.296 383 G C 0.797 175.608 174.900 -0.148 0.000 1.040 383 G CA 0.301 45.351 45.100 -0.084 0.000 1.004 383 G HN 0.474 nan 8.290 nan 0.000 0.509 384 L N 0.558 121.656 121.223 -0.208 0.000 2.478 384 L HA 0.004 4.344 4.340 0.000 0.000 0.223 384 L C 2.884 179.299 176.870 -0.758 0.000 1.140 384 L CA 1.238 55.857 54.840 -0.367 0.000 0.842 384 L CB -0.248 41.654 42.059 -0.262 0.000 0.953 384 L HN 0.597 nan 8.230 nan 0.000 0.452 385 S N -0.039 115.108 115.700 -0.921 0.000 2.419 385 S HA -0.176 4.294 4.470 0.000 0.000 0.233 385 S C 1.820 176.072 174.600 -0.580 0.000 1.016 385 S CA 0.811 58.251 58.200 -1.267 0.000 0.974 385 S CB -0.109 62.708 63.200 -0.639 0.000 0.786 385 S HN 0.286 nan 8.310 nan 0.000 0.492 386 R N -0.101 120.195 120.500 -0.340 0.000 2.613 386 R HA 0.563 4.903 4.340 0.000 0.000 0.361 386 R C 0.803 177.021 176.300 -0.138 0.000 1.072 386 R CA 0.055 56.050 56.100 -0.174 0.000 1.089 386 R CB -0.065 30.171 30.300 -0.108 0.000 1.343 386 R HN 0.445 nan 8.270 nan 0.000 0.571 387 L N -1.645 119.466 121.223 -0.187 0.000 2.600 387 L HA 0.429 4.769 4.340 0.000 0.000 0.213 387 L C 0.629 177.435 176.870 -0.107 0.000 1.045 387 L CA -0.065 54.700 54.840 -0.125 0.000 0.863 387 L CB 0.172 42.151 42.059 -0.134 0.000 1.189 387 L HN 0.138 nan 8.230 nan 0.000 0.484 388 M N 2.050 121.565 119.600 -0.143 0.000 2.108 388 M HA 0.258 4.738 4.480 0.000 0.000 0.354 388 M C 0.102 176.430 176.300 0.048 0.000 1.229 388 M CA -0.271 55.000 55.300 -0.048 0.000 1.081 388 M CB 1.006 33.595 32.600 -0.020 0.000 1.606 388 M HN 0.104 nan 8.290 nan 0.000 0.467 389 T N 2.067 116.649 114.554 0.047 0.000 2.881 389 T HA 0.935 5.285 4.350 0.000 0.000 0.278 389 T C 0.496 175.246 174.700 0.084 0.000 0.982 389 T CA 0.112 62.250 62.100 0.064 0.000 0.989 389 T CB 1.573 70.467 68.868 0.043 0.000 1.058 389 T HN 1.164 nan 8.240 nan 0.000 0.529 390 G N 0.551 109.401 108.800 0.083 0.000 2.472 390 G HA2 -0.135 3.825 3.960 0.000 0.000 0.205 390 G HA3 -0.135 3.825 3.960 0.000 0.000 0.205 390 G C -0.120 174.839 174.900 0.098 0.000 1.270 390 G CA 0.025 45.175 45.100 0.084 0.000 0.974 390 G HN 0.701 nan 8.290 nan 0.000 0.542 391 D N 0.118 120.574 120.400 0.093 0.000 2.339 391 D HA 0.092 4.732 4.640 0.000 0.000 0.217 391 D C 2.324 178.681 176.300 0.095 0.000 1.050 391 D CA 1.121 55.176 54.000 0.093 0.000 0.856 391 D CB 0.072 40.921 40.800 0.082 0.000 0.922 391 D HN 0.360 nan 8.370 nan 0.000 0.518 392 T N 0.203 114.805 114.554 0.079 0.000 2.652 392 T HA -0.160 4.190 4.350 0.000 0.000 0.267 392 T C 0.495 175.083 174.700 -0.186 0.000 1.039 392 T CA 1.212 63.288 62.100 -0.041 0.000 1.153 392 T CB -0.086 68.691 68.868 -0.153 0.000 0.863 392 T HN 0.133 nan 8.240 nan 0.000 0.428 393 Y N 1.376 121.724 120.300 0.078 0.000 2.352 393 Y HA 0.505 5.056 4.550 0.000 0.000 0.339 393 Y C 0.602 176.561 175.900 0.099 0.000 0.992 393 Y CA -1.071 57.084 58.100 0.092 0.000 1.100 393 Y CB 1.530 40.018 38.460 0.047 0.000 1.192 393 Y HN 0.057 nan 8.280 nan 0.000 0.458 394 T N -0.941 113.767 114.554 0.258 0.000 2.883 394 T HA 0.816 5.166 4.350 0.000 0.000 0.296 394 T C -0.420 174.400 174.700 0.200 0.000 1.117 394 T CA -1.239 60.970 62.100 0.183 0.000 1.006 394 T CB 1.377 70.314 68.868 0.116 0.000 1.191 394 T HN 0.787 nan 8.240 nan 0.000 0.508 395 A N 1.806 124.710 122.820 0.140 0.000 2.548 395 A HA 0.456 4.776 4.320 0.000 0.000 0.247 395 A C 0.143 177.805 177.584 0.131 0.000 1.067 395 A CA 0.126 52.237 52.037 0.124 0.000 0.757 395 A CB -0.633 18.406 19.000 0.064 0.000 0.996 395 A HN 1.049 nan 8.150 nan 0.000 0.504 396 H N 1.377 120.429 119.070 -0.030 0.000 3.129 396 H HA 0.395 4.952 4.556 0.000 0.000 0.342 396 H C 0.026 175.215 175.328 -0.232 0.000 1.092 396 H CA 0.240 56.145 56.048 -0.237 0.000 1.310 396 H CB 1.229 30.682 29.762 -0.515 0.000 1.932 396 H HN 1.847 nan 8.280 nan 0.000 0.507 397 A N 2.725 125.169 122.820 -0.626 0.000 2.687 397 A HA -0.173 4.147 4.320 0.000 0.000 0.299 397 A C 1.666 179.214 177.584 -0.059 0.000 1.497 397 A CA 1.863 53.687 52.037 -0.355 0.000 0.751 397 A CB -2.197 16.598 19.000 -0.341 0.000 1.048 397 A HN 2.142 nan 8.150 nan 0.000 0.464 398 G N -3.425 105.348 108.800 -0.045 0.000 2.166 398 G HA2 0.149 4.109 3.960 0.000 0.000 0.260 398 G HA3 0.149 4.109 3.960 0.000 0.000 0.260 398 G C 0.803 175.749 174.900 0.077 0.000 0.986 398 G CA 1.607 46.716 45.100 0.014 0.000 0.683 398 G HN 2.652 nan 8.290 nan 0.000 0.527 399 A N -1.126 121.791 122.820 0.163 0.000 2.686 399 A HA 0.909 5.230 4.320 0.000 0.000 0.263 399 A C -0.263 177.491 177.584 0.283 0.000 1.264 399 A CA -0.426 51.741 52.037 0.216 0.000 0.799 399 A CB 1.056 20.230 19.000 0.290 0.000 1.363 399 A HN 0.298 nan 8.150 nan 0.000 0.507 400 K N 0.060 120.635 120.400 0.292 0.000 2.376 400 K HA 0.593 4.913 4.320 0.000 0.000 0.257 400 K C -2.047 174.856 176.600 0.506 0.000 0.939 400 K CA -0.074 56.425 56.287 0.355 0.000 0.809 400 K CB 1.604 34.219 32.500 0.192 0.000 1.121 400 K HN 0.416 nan 8.250 nan 0.000 0.425 401 F N 3.069 123.175 119.950 0.260 0.000 2.522 401 F HA 0.331 4.858 4.527 -0.000 0.000 0.324 401 F C -1.914 174.007 175.800 0.203 0.000 1.077 401 F CA -2.670 55.487 58.000 0.261 0.000 0.944 401 F CB 1.555 40.644 39.000 0.148 0.000 1.175 401 F HN 0.305 nan 8.300 nan 0.000 0.468 402 P HA 0.124 nan 4.420 nan 0.000 0.256 402 P C 0.919 178.376 177.300 0.261 0.000 1.689 402 P CA 0.035 63.129 63.100 -0.010 0.000 1.124 402 P CB 0.078 31.580 31.700 -0.329 0.000 1.766 403 I N 2.354 123.036 120.570 0.186 0.000 2.194 403 I HA -0.232 3.938 4.170 0.000 0.000 0.246 403 I C 1.830 177.991 176.117 0.073 0.000 1.093 403 I CA 1.698 63.046 61.300 0.079 0.000 1.355 403 I CB -0.937 37.040 38.000 -0.038 0.000 1.046 403 I HN 0.319 nan 8.210 nan 0.000 0.413 404 K N -1.001 119.479 120.400 0.133 0.000 2.504 404 K HA -0.118 4.202 4.320 0.000 0.000 0.195 404 K C 1.593 178.191 176.600 -0.004 0.000 1.036 404 K CA 0.596 56.863 56.287 -0.033 0.000 0.984 404 K CB 0.055 32.467 32.500 -0.147 0.000 0.788 404 K HN 0.446 nan 8.250 nan 0.000 0.488 405 W N 1.098 122.482 121.300 0.140 0.000 3.127 405 W HA 0.118 4.779 4.660 0.000 0.000 0.344 405 W C -0.116 176.560 176.519 0.262 0.000 1.151 405 W CA -0.201 57.288 57.345 0.239 0.000 1.765 405 W CB 0.632 30.199 29.460 0.178 0.000 1.085 405 W HN -0.203 nan 8.180 nan 0.000 0.596 406 T N 1.574 116.300 114.554 0.285 0.000 2.771 406 T HA 0.485 4.835 4.350 0.000 0.000 0.291 406 T C 0.447 174.898 174.700 -0.416 0.000 0.954 406 T CA -0.284 61.855 62.100 0.066 0.000 1.045 406 T CB 1.887 70.835 68.868 0.132 0.000 0.917 406 T HN -0.015 nan 8.240 nan 0.000 0.484 407 A N 5.379 127.800 122.820 -0.664 0.000 2.466 407 A HA 0.354 4.674 4.320 0.000 0.000 0.238 407 A C -1.141 175.877 177.584 -0.943 0.000 1.074 407 A CA -1.113 50.140 52.037 -1.306 0.000 0.774 407 A CB -0.148 18.426 19.000 -0.710 0.000 1.015 407 A HN 0.517 nan 8.150 nan 0.000 0.498 408 P HA -0.206 nan 4.420 nan 0.000 0.215 408 P C 1.339 178.404 177.300 -0.391 0.000 1.153 408 P CA 1.696 64.368 63.100 -0.713 0.000 0.853 408 P CB 0.086 30.974 31.700 -1.354 0.000 0.788 409 E N -0.368 119.563 120.200 -0.449 0.000 2.274 409 E HA -0.075 4.275 4.350 0.000 0.000 0.194 409 E C 1.534 178.041 176.600 -0.156 0.000 0.996 409 E CA 1.236 57.554 56.400 -0.137 0.000 0.840 409 E CB -1.060 28.571 29.700 -0.116 0.000 0.772 409 E HN 0.165 nan 8.360 nan 0.000 0.491 410 S N 1.283 116.765 115.700 -0.364 0.000 2.371 410 S HA 0.033 4.504 4.470 0.000 0.000 0.224 410 S C 2.154 176.660 174.600 -0.156 0.000 1.029 410 S CA 0.764 58.671 58.200 -0.489 0.000 0.978 410 S CB -0.234 62.374 63.200 -0.986 0.000 0.833 410 S HN 0.190 nan 8.310 nan 0.000 0.466 411 L N 1.033 122.140 121.223 -0.194 0.000 2.056 411 L HA -0.084 4.256 4.340 0.000 0.000 0.207 411 L C 2.776 179.520 176.870 -0.211 0.000 1.078 411 L CA 1.311 56.017 54.840 -0.223 0.000 0.749 411 L CB -0.597 41.284 42.059 -0.296 0.000 0.901 411 L HN 0.340 nan 8.230 nan 0.000 0.433 412 A N -1.160 121.440 122.820 -0.367 0.000 1.898 412 A HA -0.107 4.213 4.320 0.000 0.000 0.214 412 A C 1.429 178.580 177.584 -0.723 0.000 1.183 412 A CA 1.174 52.784 52.037 -0.712 0.000 0.622 412 A CB -0.303 18.116 19.000 -0.969 0.000 0.824 412 A HN 0.495 nan 8.150 nan 0.000 0.444 413 Y N -1.829 118.436 120.300 -0.058 0.000 2.626 413 Y HA 0.300 4.850 4.550 -0.000 0.000 0.248 413 Y C 0.707 176.617 175.900 0.018 0.000 1.147 413 Y CA -0.181 57.903 58.100 -0.027 0.000 1.219 413 Y CB 0.084 38.526 38.460 -0.030 0.000 1.279 413 Y HN 0.445 nan 8.280 nan 0.000 0.541 414 N N 1.441 120.232 118.700 0.151 0.000 2.714 414 N HA -0.229 4.511 4.740 0.000 0.000 0.250 414 N C -0.259 175.403 175.510 0.255 0.000 1.117 414 N CA 0.318 53.538 53.050 0.282 0.000 0.719 414 N CB -0.354 38.307 38.487 0.291 0.000 1.081 414 N HN 0.137 nan 8.380 nan 0.000 0.557 415 K N 1.325 121.763 120.400 0.064 0.000 2.263 415 K HA 0.343 4.663 4.320 0.000 0.000 0.282 415 K C -1.258 175.254 176.600 -0.147 0.000 1.089 415 K CA -0.061 56.246 56.287 0.034 0.000 0.907 415 K CB -0.015 32.493 32.500 0.013 0.000 1.148 415 K HN 0.114 nan 8.250 nan 0.000 0.470 416 F N 2.313 122.278 119.950 0.024 0.000 2.480 416 F HA 0.549 5.076 4.527 0.000 0.000 0.329 416 F C 0.520 176.316 175.800 -0.008 0.000 1.091 416 F CA -0.060 57.943 58.000 0.005 0.000 0.972 416 F CB 2.007 40.995 39.000 -0.020 0.000 1.150 416 F HN 0.680 nan 8.300 nan 0.000 0.467 417 S N 2.048 117.838 115.700 0.150 0.000 2.643 417 S HA 0.444 4.914 4.470 0.000 0.000 0.270 417 S C 0.292 174.954 174.600 0.104 0.000 1.166 417 S CA -0.911 57.342 58.200 0.087 0.000 0.815 417 S CB 0.839 64.064 63.200 0.041 0.000 1.139 417 S HN 0.337 nan 8.310 nan 0.000 0.472 418 I N 1.119 121.741 120.570 0.088 0.000 2.248 418 I HA -0.133 4.037 4.170 0.000 0.000 0.248 418 I C 2.196 178.384 176.117 0.118 0.000 1.107 418 I CA 1.493 62.879 61.300 0.144 0.000 1.373 418 I CB -1.308 36.770 38.000 0.129 0.000 1.055 418 I HN 0.651 nan 8.210 nan 0.000 0.418 419 K N 0.943 121.373 120.400 0.050 0.000 2.211 419 K HA -0.070 4.250 4.320 0.000 0.000 0.203 419 K C 2.178 178.835 176.600 0.094 0.000 1.050 419 K CA 1.439 57.740 56.287 0.023 0.000 0.945 419 K CB -0.530 31.974 32.500 0.007 0.000 0.732 419 K HN 0.498 nan 8.250 nan 0.000 0.451 420 S N 0.927 116.686 115.700 0.098 0.000 2.428 420 S HA -0.086 4.384 4.470 0.000 0.000 0.230 420 S C 1.411 176.179 174.600 0.280 0.000 1.014 420 S CA 0.817 59.094 58.200 0.129 0.000 0.957 420 S CB -0.064 63.108 63.200 -0.048 0.000 0.784 420 S HN 0.114 nan 8.310 nan 0.000 0.499 421 D N 1.787 122.367 120.400 0.301 0.000 2.144 421 D HA -0.019 4.621 4.640 0.000 0.000 0.199 421 D C 2.069 178.673 176.300 0.507 0.000 0.984 421 D CA 0.823 55.075 54.000 0.421 0.000 0.834 421 D CB -0.467 40.612 40.800 0.465 0.000 0.955 421 D HN 0.322 nan 8.370 nan 0.000 0.465 422 V N 0.896 120.944 119.914 0.223 0.000 2.343 422 V HA -0.202 3.918 4.120 0.000 0.000 0.247 422 V C 2.187 178.435 176.094 0.256 0.000 1.051 422 V CA 1.265 63.532 62.300 -0.055 0.000 1.036 422 V CB -0.460 31.137 31.823 -0.377 0.000 0.654 422 V HN 0.390 nan 8.190 nan 0.000 0.451 423 W N 1.217 122.614 121.300 0.162 0.000 2.335 423 W HA -0.268 4.393 4.660 0.001 0.000 0.311 423 W C 2.468 179.224 176.519 0.395 0.000 1.213 423 W CA 2.568 60.085 57.345 0.287 0.000 1.274 423 W CB -0.540 29.035 29.460 0.192 0.000 1.148 423 W HN 0.299 nan 8.180 nan 0.000 0.498 424 A N 0.060 123.289 122.820 0.682 0.000 1.933 424 A HA -0.233 4.087 4.320 0.000 0.000 0.218 424 A C 1.924 179.812 177.584 0.508 0.000 1.175 424 A CA 1.577 53.992 52.037 0.629 0.000 0.628 424 A CB -1.613 17.719 19.000 0.554 0.000 0.814 424 A HN 0.368 nan 8.150 nan 0.000 0.444 425 F N 1.319 121.474 119.950 0.342 0.000 2.161 425 F HA -0.093 4.434 4.527 0.000 0.000 0.300 425 F C 2.244 178.134 175.800 0.150 0.000 1.089 425 F CA 1.466 59.622 58.000 0.259 0.000 1.282 425 F CB -0.584 38.643 39.000 0.378 0.000 1.010 425 F HN 0.205 nan 8.300 nan 0.000 0.485 426 G N -0.173 108.689 108.800 0.102 0.000 2.418 426 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 426 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 426 G C 1.718 176.686 174.900 0.113 0.000 1.158 426 G CA 1.176 46.142 45.100 -0.224 0.000 0.771 426 G HN 0.341 nan 8.290 nan 0.000 0.545 427 V N 0.817 120.964 119.914 0.388 0.000 2.343 427 V HA -0.128 3.992 4.120 0.000 0.000 0.247 427 V C 2.661 178.877 176.094 0.205 0.000 1.051 427 V CA 1.519 63.959 62.300 0.234 0.000 1.036 427 V CB -0.506 31.259 31.823 -0.098 0.000 0.654 427 V HN 0.348 nan 8.190 nan 0.000 0.451 428 L N -0.140 121.196 121.223 0.188 0.000 2.079 428 L HA -0.141 4.200 4.340 0.000 0.000 0.210 428 L C 2.180 179.000 176.870 -0.084 0.000 1.081 428 L CA 1.792 56.695 54.840 0.106 0.000 0.752 428 L CB -0.688 41.384 42.059 0.022 0.000 0.896 428 L HN 0.215 nan 8.230 nan 0.000 0.433 429 L N -2.170 118.881 121.223 -0.287 0.000 2.079 429 L HA -0.264 4.076 4.340 0.000 0.000 0.210 429 L C 2.402 179.263 176.870 -0.016 0.000 1.081 429 L CA 1.825 56.513 54.840 -0.254 0.000 0.752 429 L CB -0.708 41.175 42.059 -0.295 0.000 0.896 429 L HN 0.499 nan 8.230 nan 0.000 0.433 430 W N 1.193 122.450 121.300 -0.071 0.000 2.388 430 W HA -0.151 4.509 4.660 0.000 0.000 0.294 430 W C 2.411 178.914 176.519 -0.026 0.000 1.212 430 W CA 1.293 58.635 57.345 -0.005 0.000 1.271 430 W CB 0.111 29.619 29.460 0.079 0.000 1.126 430 W HN 0.084 nan 8.180 nan 0.000 0.535 431 E N 0.243 120.636 120.200 0.322 0.000 2.085 431 E HA -0.267 4.083 4.350 0.000 0.000 0.194 431 E C 2.060 178.640 176.600 -0.033 0.000 0.994 431 E CA 1.879 58.400 56.400 0.201 0.000 0.801 431 E CB -0.515 29.363 29.700 0.296 0.000 0.743 431 E HN 0.378 nan 8.360 nan 0.000 0.453 432 I N 1.170 121.691 120.570 -0.082 0.000 2.179 432 I HA -0.258 3.912 4.170 0.000 0.000 0.242 432 I C 2.562 178.473 176.117 -0.343 0.000 1.088 432 I CA 0.970 62.154 61.300 -0.193 0.000 1.357 432 I CB -0.305 37.587 38.000 -0.179 0.000 1.051 432 I HN 0.070 nan 8.210 nan 0.000 0.409 433 A N 0.366 123.004 122.820 -0.305 0.000 2.019 433 A HA -0.200 4.120 4.320 0.000 0.000 0.219 433 A C 2.185 179.527 177.584 -0.403 0.000 1.164 433 A CA 2.228 54.060 52.037 -0.342 0.000 0.644 433 A CB -0.973 17.853 19.000 -0.290 0.000 0.805 433 A HN 0.540 nan 8.150 nan 0.000 0.449 434 T N -6.655 107.619 114.554 -0.467 0.000 3.145 434 T HA 0.265 4.615 4.350 0.000 0.000 0.255 434 T C 0.250 174.911 174.700 -0.065 0.000 1.039 434 T CA 0.096 61.971 62.100 -0.375 0.000 0.928 434 T CB -0.675 67.745 68.868 -0.748 0.000 1.029 434 T HN 0.492 nan 8.240 nan 0.000 0.554 435 Y N 1.246 121.467 120.300 -0.132 0.000 3.491 435 Y HA -0.128 4.422 4.550 0.000 0.000 0.215 435 Y C 1.406 177.297 175.900 -0.016 0.000 1.219 435 Y CA 0.927 58.993 58.100 -0.057 0.000 1.485 435 Y CB -2.026 36.399 38.460 -0.059 0.000 1.450 435 Y HN 0.749 nan 8.280 nan 0.000 0.603 436 G N -0.959 107.885 108.800 0.074 0.000 2.140 436 G HA2 -0.285 3.676 3.960 0.000 0.000 0.211 436 G HA3 -0.285 3.676 3.960 0.000 0.000 0.211 436 G C 0.208 175.205 174.900 0.162 0.000 1.013 436 G CA -0.114 45.069 45.100 0.138 0.000 0.705 436 G HN 0.383 nan 8.290 nan 0.000 0.508 437 M N 0.898 120.570 119.600 0.120 0.000 2.245 437 M HA 0.314 4.795 4.480 0.000 0.000 0.330 437 M C 1.313 177.844 176.300 0.385 0.000 1.098 437 M CA 0.289 55.714 55.300 0.208 0.000 1.172 437 M CB 0.878 33.561 32.600 0.138 0.000 1.467 437 M HN 0.294 nan 8.290 nan 0.000 0.454 438 S N 2.472 118.366 115.700 0.324 0.000 2.549 438 S HA 0.298 4.769 4.470 0.000 0.000 0.279 438 S C -2.285 172.436 174.600 0.201 0.000 1.321 438 S CA -1.405 56.965 58.200 0.284 0.000 1.054 438 S CB 0.393 63.720 63.200 0.211 0.000 0.899 438 S HN 0.298 nan 8.310 nan 0.000 0.497 439 P HA 0.216 nan 4.420 nan 0.000 0.274 439 P C -0.825 176.233 177.300 -0.402 0.000 1.256 439 P CA -0.202 62.489 63.100 -0.681 0.000 0.795 439 P CB -0.076 31.075 31.700 -0.915 0.000 1.038 440 Y N -2.409 117.512 120.300 -0.633 0.000 2.981 440 Y HA -0.172 4.379 4.550 0.000 0.000 0.204 440 Y C -1.519 174.293 175.900 -0.147 0.000 1.265 440 Y CA -0.400 57.509 58.100 -0.319 0.000 0.941 440 Y CB -2.342 35.960 38.460 -0.263 0.000 1.254 440 Y HN 0.334 nan 8.280 nan 0.000 0.469 441 P HA 0.092 nan 4.420 nan 0.000 0.261 441 P C 1.208 178.547 177.300 0.066 0.000 1.183 441 P CA 1.834 64.985 63.100 0.084 0.000 0.761 441 P CB 1.037 32.825 31.700 0.148 0.000 0.785 442 G N 3.093 111.925 108.800 0.053 0.000 2.205 442 G HA2 -0.255 3.705 3.960 0.000 0.000 0.261 442 G HA3 -0.255 3.705 3.960 0.000 0.000 0.261 442 G C 0.129 175.033 174.900 0.007 0.000 0.980 442 G CA -0.221 44.898 45.100 0.032 0.000 0.632 442 G HN 0.519 nan 8.290 nan 0.000 0.533 443 I N 2.130 122.703 120.570 0.005 0.000 2.342 443 I HA 0.263 4.433 4.170 0.000 0.000 0.291 443 I C -0.202 175.889 176.117 -0.043 0.000 1.010 443 I CA -0.898 60.380 61.300 -0.038 0.000 1.308 443 I CB 0.865 38.835 38.000 -0.050 0.000 1.400 443 I HN -0.035 nan 8.210 nan 0.000 0.488 444 D N 6.264 126.632 120.400 -0.053 0.000 2.414 444 D HA 0.061 4.701 4.640 0.000 0.000 0.242 444 D C 1.286 177.543 176.300 -0.071 0.000 1.129 444 D CA -0.011 53.961 54.000 -0.046 0.000 0.885 444 D CB 1.396 42.172 40.800 -0.040 0.000 1.198 444 D HN 0.436 nan 8.370 nan 0.000 0.437 445 L N 1.587 122.777 121.223 -0.054 0.000 2.129 445 L HA -0.256 4.084 4.340 0.000 0.000 0.212 445 L C 2.378 179.200 176.870 -0.079 0.000 1.087 445 L CA 1.388 56.184 54.840 -0.072 0.000 0.757 445 L CB -0.486 41.553 42.059 -0.032 0.000 0.896 445 L HN 0.398 nan 8.230 nan 0.000 0.434 446 S N -1.145 114.522 115.700 -0.056 0.000 2.507 446 S HA -0.164 4.306 4.470 0.000 0.000 0.235 446 S C 1.606 176.175 174.600 -0.051 0.000 0.988 446 S CA 0.652 58.824 58.200 -0.047 0.000 0.944 446 S CB -0.142 63.038 63.200 -0.034 0.000 0.762 446 S HN 0.578 nan 8.310 nan 0.000 0.526 447 Q N 0.180 119.935 119.800 -0.075 0.000 2.352 447 Q HA 0.264 4.604 4.340 0.000 0.000 0.212 447 Q C 1.832 177.766 176.000 -0.109 0.000 0.888 447 Q CA 0.213 55.966 55.803 -0.082 0.000 0.934 447 Q CB 0.009 28.685 28.738 -0.103 0.000 1.093 447 Q HN 0.425 nan 8.270 nan 0.000 0.523 448 V N 0.569 120.389 119.914 -0.156 0.000 2.295 448 V HA -0.305 3.815 4.120 0.000 0.000 0.246 448 V C 1.919 177.927 176.094 -0.143 0.000 1.049 448 V CA 2.051 64.194 62.300 -0.262 0.000 1.024 448 V CB -0.619 30.961 31.823 -0.405 0.000 0.648 448 V HN 0.379 nan 8.190 nan 0.000 0.447 449 Y N 1.161 121.363 120.300 -0.164 0.000 2.181 449 Y HA -0.244 4.306 4.550 0.000 0.000 0.288 449 Y C 2.564 178.460 175.900 -0.008 0.000 1.146 449 Y CA 2.154 60.201 58.100 -0.088 0.000 1.164 449 Y CB -0.146 38.253 38.460 -0.103 0.000 0.982 449 Y HN 0.365 nan 8.280 nan 0.000 0.515 450 E N 0.094 120.356 120.200 0.102 0.000 2.085 450 E HA -0.239 4.111 4.350 0.000 0.000 0.194 450 E C 2.195 178.767 176.600 -0.047 0.000 0.994 450 E CA 1.659 58.081 56.400 0.037 0.000 0.801 450 E CB -0.335 29.380 29.700 0.024 0.000 0.743 450 E HN 0.493 nan 8.360 nan 0.000 0.453 451 L N 0.567 121.756 121.223 -0.056 0.000 2.056 451 L HA -0.189 4.151 4.340 0.000 0.000 0.207 451 L C 2.455 179.363 176.870 0.064 0.000 1.078 451 L CA 0.865 55.690 54.840 -0.025 0.000 0.749 451 L CB -0.335 41.658 42.059 -0.109 0.000 0.901 451 L HN 0.172 nan 8.230 nan 0.000 0.433 452 L N -0.426 120.819 121.223 0.035 0.000 2.079 452 L HA -0.242 4.098 4.340 0.000 0.000 0.210 452 L C 2.537 179.443 176.870 0.061 0.000 1.081 452 L CA 1.350 56.271 54.840 0.135 0.000 0.752 452 L CB -0.499 41.635 42.059 0.125 0.000 0.896 452 L HN 0.348 nan 8.230 nan 0.000 0.433 453 E N 0.581 120.680 120.200 -0.169 0.000 2.268 453 E HA -0.187 4.163 4.350 0.000 0.000 0.195 453 E C 1.667 178.046 176.600 -0.368 0.000 0.995 453 E CA 0.776 56.865 56.400 -0.518 0.000 0.836 453 E CB 0.224 29.672 29.700 -0.420 0.000 0.763 453 E HN 0.409 nan 8.360 nan 0.000 0.491 454 K N 0.178 120.483 120.400 -0.158 0.000 2.444 454 K HA -0.032 4.289 4.320 0.000 0.000 0.193 454 K C -0.008 176.568 176.600 -0.039 0.000 1.024 454 K CA 0.619 56.851 56.287 -0.092 0.000 1.077 454 K CB 0.330 32.811 32.500 -0.031 0.000 0.833 454 K HN 0.045 nan 8.250 nan 0.000 0.517 455 D N -1.169 119.218 120.400 -0.022 0.000 3.103 455 D HA -0.229 4.411 4.640 0.000 0.000 0.211 455 D C -0.703 175.650 176.300 0.089 0.000 1.100 455 D CA 0.373 54.397 54.000 0.040 0.000 0.961 455 D CB -1.506 39.297 40.800 0.005 0.000 1.093 455 D HN 0.348 nan 8.370 nan 0.000 0.427 456 Y N 1.379 121.693 120.300 0.025 0.000 2.511 456 Y HA 0.412 4.962 4.550 0.000 0.000 0.332 456 Y C 0.332 176.272 175.900 0.067 0.000 1.177 456 Y CA 0.326 58.451 58.100 0.042 0.000 1.422 456 Y CB 0.415 38.889 38.460 0.024 0.000 1.271 456 Y HN -0.092 nan 8.280 nan 0.000 0.550 457 R N 5.629 125.640 120.500 -0.815 0.000 2.808 457 R HA 0.345 4.685 4.340 0.000 0.000 0.272 457 R C -0.821 174.955 176.300 -0.873 0.000 0.995 457 R CA -1.236 54.503 56.100 -0.602 0.000 0.917 457 R CB 1.653 31.869 30.300 -0.140 0.000 1.217 457 R HN 0.860 nan 8.270 nan 0.000 0.471 458 M N 1.781 120.979 119.600 -0.670 0.000 2.250 458 M HA 0.017 4.497 4.480 0.000 0.000 0.337 458 M C 0.647 176.967 176.300 0.034 0.000 1.161 458 M CA 1.027 56.071 55.300 -0.427 0.000 1.088 458 M CB 0.229 32.351 32.600 -0.797 0.000 1.639 458 M HN 0.222 nan 8.290 nan 0.000 0.447 459 E N 1.593 121.842 120.200 0.082 0.000 2.392 459 E HA 0.111 4.461 4.350 0.000 0.000 0.256 459 E C -0.172 176.444 176.600 0.027 0.000 1.145 459 E CA -0.421 56.025 56.400 0.076 0.000 0.929 459 E CB 0.562 30.287 29.700 0.041 0.000 0.998 459 E HN 0.455 nan 8.360 nan 0.000 0.442 460 R N 2.276 122.432 120.500 -0.574 0.000 2.449 460 R HA 0.079 4.419 4.340 0.000 0.000 0.296 460 R C -2.221 173.935 176.300 -0.241 0.000 1.047 460 R CA -1.178 54.461 56.100 -0.768 0.000 1.018 460 R CB 0.102 29.723 30.300 -1.132 0.000 0.962 460 R HN 0.182 nan 8.270 nan 0.000 0.428 461 P HA -0.005 nan 4.420 nan 0.000 0.271 461 P C -0.911 176.303 177.300 -0.143 0.000 1.218 461 P CA -0.124 62.871 63.100 -0.174 0.000 0.780 461 P CB 0.552 32.030 31.700 -0.370 0.000 0.901 462 E N 1.291 121.428 120.200 -0.105 0.000 2.529 462 E HA 0.114 4.465 4.350 0.000 0.000 0.259 462 E C 1.531 178.091 176.600 -0.067 0.000 0.966 462 E CA 1.582 57.937 56.400 -0.075 0.000 0.937 462 E CB -0.166 29.504 29.700 -0.050 0.000 0.923 462 E HN 0.782 nan 8.360 nan 0.000 0.468 463 G N 2.704 111.473 108.800 -0.053 0.000 2.199 463 G HA2 -0.315 3.645 3.960 0.000 0.000 0.254 463 G HA3 -0.315 3.645 3.960 0.000 0.000 0.254 463 G C 0.557 175.434 174.900 -0.038 0.000 0.982 463 G CA 0.177 45.257 45.100 -0.033 0.000 0.632 463 G HN 0.668 nan 8.290 nan 0.000 0.529 464 C N 3.212 122.474 119.300 -0.063 0.000 2.576 464 C HA 0.619 5.079 4.460 0.000 0.000 0.401 464 C C -1.237 173.740 174.990 -0.022 0.000 1.314 464 C CA -1.784 57.205 59.018 -0.048 0.000 1.855 464 C CB 0.020 27.722 27.740 -0.064 0.000 2.537 464 C HN 0.386 nan 8.230 nan 0.000 0.578 465 P HA 0.081 nan 4.420 nan 0.000 0.266 465 P C 0.649 177.961 177.300 0.019 0.000 1.195 465 P CA 0.368 63.469 63.100 0.002 0.000 0.768 465 P CB 0.488 32.189 31.700 0.002 0.000 0.838 466 E N 2.531 122.740 120.200 0.014 0.000 2.118 466 E HA -0.198 4.152 4.350 0.000 0.000 0.195 466 E C 1.389 178.011 176.600 0.037 0.000 0.992 466 E CA 1.503 57.931 56.400 0.046 0.000 0.804 466 E CB -0.149 29.565 29.700 0.024 0.000 0.741 466 E HN 0.525 nan 8.360 nan 0.000 0.458 467 K N 0.417 120.806 120.400 -0.018 0.000 2.097 467 K HA -0.082 4.238 4.320 0.000 0.000 0.206 467 K C 2.224 178.760 176.600 -0.107 0.000 1.049 467 K CA 1.007 57.250 56.287 -0.073 0.000 0.933 467 K CB -0.019 32.418 32.500 -0.106 0.000 0.717 467 K HN -0.040 nan 8.250 nan 0.000 0.442 468 V N 0.284 120.160 119.914 -0.064 0.000 2.379 468 V HA -0.230 3.890 4.120 0.000 0.000 0.245 468 V C 1.960 178.060 176.094 0.010 0.000 1.044 468 V CA 1.427 63.705 62.300 -0.035 0.000 1.036 468 V CB -0.517 31.344 31.823 0.063 0.000 0.664 468 V HN 0.255 nan 8.190 nan 0.000 0.453 469 Y N 1.404 121.653 120.300 -0.084 0.000 2.224 469 Y HA -0.218 4.332 4.550 0.000 0.000 0.289 469 Y C 2.479 178.291 175.900 -0.146 0.000 1.146 469 Y CA 1.863 59.901 58.100 -0.103 0.000 1.182 469 Y CB -0.227 38.201 38.460 -0.054 0.000 0.983 469 Y HN 0.378 nan 8.280 nan 0.000 0.524 470 E N -0.094 120.017 120.200 -0.148 0.000 2.085 470 E HA -0.245 4.105 4.350 0.000 0.000 0.194 470 E C 2.189 178.620 176.600 -0.280 0.000 0.994 470 E CA 1.634 57.900 56.400 -0.223 0.000 0.801 470 E CB -0.360 29.271 29.700 -0.116 0.000 0.743 470 E HN 0.472 nan 8.360 nan 0.000 0.453 471 L N 0.146 121.231 121.223 -0.229 0.000 2.093 471 L HA -0.190 4.151 4.340 0.000 0.000 0.208 471 L C 2.521 179.190 176.870 -0.334 0.000 1.085 471 L CA 0.955 55.679 54.840 -0.194 0.000 0.755 471 L CB -0.237 41.778 42.059 -0.074 0.000 0.904 471 L HN 0.219 nan 8.230 nan 0.000 0.435 472 M N -1.087 118.213 119.600 -0.500 0.000 2.080 472 M HA -0.213 4.267 4.480 0.000 0.000 0.260 472 M C 2.392 177.901 176.300 -1.319 0.000 1.068 472 M CA 1.598 56.271 55.300 -1.045 0.000 1.109 472 M CB -0.390 31.496 32.600 -1.191 0.000 1.342 472 M HN 0.134 nan 8.290 nan 0.000 0.405 473 R N 0.155 120.102 120.500 -0.922 0.000 2.115 473 R HA 0.002 4.342 4.340 0.000 0.000 0.230 473 R C 2.212 178.293 176.300 -0.365 0.000 1.111 473 R CA 1.491 57.238 56.100 -0.587 0.000 0.976 473 R CB -1.131 28.879 30.300 -0.484 0.000 0.870 473 R HN 0.430 nan 8.270 nan 0.000 0.445 474 A N 0.431 123.046 122.820 -0.341 0.000 1.898 474 A HA -0.149 4.171 4.320 0.000 0.000 0.216 474 A C 2.499 179.960 177.584 -0.205 0.000 1.181 474 A CA 1.421 53.335 52.037 -0.205 0.000 0.620 474 A CB -0.788 18.113 19.000 -0.165 0.000 0.819 474 A HN 0.384 nan 8.150 nan 0.000 0.442 475 C N -2.192 116.899 119.300 -0.348 0.000 2.419 475 C HA -0.090 4.370 4.460 0.000 0.000 0.281 475 C C 1.423 176.258 174.990 -0.259 0.000 1.336 475 C CA -0.080 58.755 59.018 -0.305 0.000 1.770 475 C CB -1.433 26.071 27.740 -0.393 0.000 1.929 475 C HN 0.811 nan 8.230 nan 0.000 0.509 476 W N 0.702 121.725 121.300 -0.463 0.000 3.194 476 W HA 0.304 4.964 4.660 -0.000 0.000 0.408 476 W C 0.514 176.935 176.519 -0.163 0.000 1.072 476 W CA -0.710 56.143 57.345 -0.821 0.000 1.953 476 W CB -1.178 27.675 29.460 -1.012 0.000 1.091 476 W HN 0.371 nan 8.180 nan 0.000 0.699 477 Q N 0.330 120.233 119.800 0.173 0.000 2.315 477 Q HA -0.132 4.208 4.340 0.000 0.000 0.289 477 Q C 1.464 177.721 176.000 0.427 0.000 1.044 477 Q CA 0.309 56.263 55.803 0.251 0.000 0.920 477 Q CB 1.048 29.871 28.738 0.142 0.000 1.214 477 Q HN 0.366 nan 8.270 nan 0.000 0.392 478 W N 3.974 125.419 121.300 0.242 0.000 2.355 478 W HA -0.159 4.502 4.660 0.000 0.000 0.309 478 W C 0.441 177.045 176.519 0.143 0.000 1.206 478 W CA 0.948 58.417 57.345 0.207 0.000 1.284 478 W CB 0.222 29.746 29.460 0.106 0.000 1.145 478 W HN 0.565 nan 8.180 nan 0.000 0.502 479 N N 1.567 120.421 118.700 0.257 0.000 2.430 479 N HA 0.039 4.779 4.740 0.000 0.000 0.265 479 N C -1.602 173.944 175.510 0.060 0.000 1.100 479 N CA -1.568 51.555 53.050 0.121 0.000 0.961 479 N CB 1.242 39.829 38.487 0.166 0.000 1.075 479 N HN -0.112 nan 8.380 nan 0.000 0.478 480 P HA -0.100 nan 4.420 nan 0.000 0.218 480 P C 0.814 178.124 177.300 0.018 0.000 1.148 480 P CA 1.172 64.278 63.100 0.010 0.000 0.822 480 P CB 0.217 31.900 31.700 -0.029 0.000 0.784 481 S N -0.231 115.479 115.700 0.017 0.000 2.474 481 S HA -0.096 4.374 4.470 0.000 0.000 0.235 481 S C 1.301 175.911 174.600 0.017 0.000 0.997 481 S CA 1.123 59.331 58.200 0.013 0.000 0.949 481 S CB -0.717 62.492 63.200 0.015 0.000 0.766 481 S HN 0.226 nan 8.310 nan 0.000 0.517 482 D N 0.986 121.408 120.400 0.035 0.000 2.349 482 D HA 0.085 4.725 4.640 0.000 0.000 0.215 482 D C 0.634 176.942 176.300 0.015 0.000 1.016 482 D CA 0.262 54.282 54.000 0.033 0.000 0.870 482 D CB 0.136 40.974 40.800 0.063 0.000 0.917 482 D HN 0.352 nan 8.370 nan 0.000 0.524 483 R N 1.640 122.146 120.500 0.010 0.000 2.490 483 R HA 0.252 4.592 4.340 0.000 0.000 0.278 483 R C -2.149 174.110 176.300 -0.069 0.000 1.069 483 R CA -1.338 54.746 56.100 -0.026 0.000 1.080 483 R CB 0.382 30.677 30.300 -0.007 0.000 1.030 483 R HN 0.004 nan 8.270 nan 0.000 0.491 484 P HA -0.027 nan 4.420 nan 0.000 0.272 484 P C -0.468 176.728 177.300 -0.174 0.000 1.240 484 P CA -0.293 62.741 63.100 -0.109 0.000 0.791 484 P CB 0.704 32.344 31.700 -0.099 0.000 0.978 485 S N 0.175 115.800 115.700 -0.124 0.000 2.614 485 S HA 0.222 4.692 4.470 0.000 0.000 0.265 485 S C 1.047 175.552 174.600 -0.157 0.000 1.303 485 S CA -0.348 57.771 58.200 -0.135 0.000 1.000 485 S CB -0.135 63.048 63.200 -0.028 0.000 0.935 485 S HN 0.314 nan 8.310 nan 0.000 0.551 486 F N 0.615 120.533 119.950 -0.054 0.000 2.293 486 F HA 0.032 4.559 4.527 -0.000 0.000 0.300 486 F C 2.749 178.533 175.800 -0.026 0.000 1.086 486 F CA 0.934 58.875 58.000 -0.099 0.000 1.375 486 F CB -0.582 38.337 39.000 -0.135 0.000 1.045 486 F HN 0.778 nan 8.300 nan 0.000 0.516 487 A N 0.270 123.192 122.820 0.170 0.000 1.908 487 A HA -0.235 4.085 4.320 0.000 0.000 0.218 487 A C 2.041 179.708 177.584 0.139 0.000 1.181 487 A CA 1.989 54.113 52.037 0.145 0.000 0.627 487 A CB -0.709 18.350 19.000 0.098 0.000 0.818 487 A HN 0.419 nan 8.150 nan 0.000 0.445 488 E N -0.421 119.826 120.200 0.079 0.000 2.072 488 E HA -0.126 4.225 4.350 0.000 0.000 0.191 488 E C 1.907 178.547 176.600 0.068 0.000 0.985 488 E CA 1.174 57.605 56.400 0.051 0.000 0.801 488 E CB -0.282 29.421 29.700 0.006 0.000 0.750 488 E HN 0.696 nan 8.360 nan 0.000 0.452 489 I N 0.561 121.180 120.570 0.081 0.000 2.163 489 I HA -0.305 3.865 4.170 0.000 0.000 0.243 489 I C 2.589 178.868 176.117 0.270 0.000 1.085 489 I CA 1.560 62.955 61.300 0.157 0.000 1.347 489 I CB -0.309 37.735 38.000 0.073 0.000 1.044 489 I HN 0.182 nan 8.210 nan 0.000 0.408 490 H N 0.696 119.861 119.070 0.157 0.000 2.353 490 H HA -0.254 4.302 4.556 0.000 0.000 0.300 490 H C 2.175 177.610 175.328 0.178 0.000 1.090 490 H CA 2.117 58.267 56.048 0.171 0.000 1.327 490 H CB -0.040 29.781 29.762 0.097 0.000 1.383 490 H HN 0.223 nan 8.280 nan 0.000 0.508 491 Q N 0.572 120.391 119.800 0.032 0.000 2.084 491 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 491 Q C 2.373 178.340 176.000 -0.054 0.000 0.978 491 Q CA 1.974 57.761 55.803 -0.027 0.000 0.844 491 Q CB -0.759 28.010 28.738 0.052 0.000 0.898 491 Q HN 0.565 nan 8.270 nan 0.000 0.426 492 A N -0.625 122.175 122.820 -0.033 0.000 1.877 492 A HA -0.128 4.193 4.320 0.000 0.000 0.216 492 A C 1.920 179.400 177.584 -0.173 0.000 1.186 492 A CA 1.473 53.442 52.037 -0.114 0.000 0.620 492 A CB -0.946 17.956 19.000 -0.164 0.000 0.822 492 A HN 0.477 nan 8.150 nan 0.000 0.443 493 F N -0.192 119.738 119.950 -0.033 0.000 2.186 493 F HA -0.072 4.455 4.527 0.000 0.000 0.299 493 F C 2.360 178.168 175.800 0.013 0.000 1.090 493 F CA 1.645 59.650 58.000 0.009 0.000 1.307 493 F CB -0.298 38.730 39.000 0.047 0.000 1.019 493 F HN 0.352 nan 8.300 nan 0.000 0.489 494 E N 0.078 120.292 120.200 0.022 0.000 2.085 494 E HA -0.173 4.177 4.350 0.000 0.000 0.194 494 E C 2.017 178.695 176.600 0.129 0.000 0.994 494 E CA 2.174 58.614 56.400 0.067 0.000 0.801 494 E CB -0.571 29.057 29.700 -0.120 0.000 0.743 494 E HN 0.236 nan 8.360 nan 0.000 0.453 495 T N 0.436 115.011 114.554 0.035 0.000 2.708 495 T HA -0.136 4.214 4.350 0.000 0.000 0.266 495 T C 1.857 176.566 174.700 0.016 0.000 1.037 495 T CA 1.748 63.855 62.100 0.013 0.000 1.146 495 T CB -0.230 68.624 68.868 -0.025 0.000 0.865 495 T HN 0.205 nan 8.240 nan 0.000 0.435 496 M N -0.009 119.599 119.600 0.013 0.000 2.175 496 M HA 0.030 4.510 4.480 0.000 0.000 0.264 496 M C 2.091 178.453 176.300 0.104 0.000 1.063 496 M CA 1.481 56.791 55.300 0.017 0.000 1.119 496 M CB -0.447 32.124 32.600 -0.047 0.000 1.377 496 M HN 0.268 nan 8.290 nan 0.000 0.415 497 F N 1.265 121.252 119.950 0.062 0.000 2.134 497 F HA -0.253 4.275 4.527 0.000 0.000 0.299 497 F C 2.538 178.368 175.800 0.050 0.000 1.097 497 F CA 1.371 59.427 58.000 0.093 0.000 1.264 497 F CB -0.054 39.042 39.000 0.160 0.000 1.001 497 F HN 0.074 nan 8.300 nan 0.000 0.479 498 Q N 0.691 120.357 119.800 -0.224 0.000 2.124 498 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 498 Q C 2.147 178.000 176.000 -0.243 0.000 0.977 498 Q CA 1.848 57.454 55.803 -0.328 0.000 0.850 498 Q CB -0.693 27.980 28.738 -0.108 0.000 0.901 498 Q HN 0.660 nan 8.270 nan 0.000 0.429 499 E N 0.244 120.363 120.200 -0.135 0.000 2.051 499 E HA -0.167 4.183 4.350 0.000 0.000 0.192 499 E C 2.062 178.595 176.600 -0.112 0.000 0.991 499 E CA 1.384 57.725 56.400 -0.098 0.000 0.799 499 E CB 0.004 29.669 29.700 -0.057 0.000 0.748 499 E HN 0.178 nan 8.360 nan 0.000 0.449 500 S N -0.453 115.181 115.700 -0.111 0.000 2.402 500 S HA -0.142 4.328 4.470 0.000 0.000 0.229 500 S C 2.072 176.585 174.600 -0.145 0.000 1.021 500 S CA 1.488 59.638 58.200 -0.083 0.000 0.974 500 S CB -0.335 62.865 63.200 -0.000 0.000 0.800 500 S HN 0.308 nan 8.310 nan 0.000 0.484 501 S N 0.566 116.082 115.700 -0.308 0.000 2.383 501 S HA 0.013 4.483 4.470 0.000 0.000 0.227 501 S C 1.752 176.236 174.600 -0.193 0.000 1.026 501 S CA 1.213 59.212 58.200 -0.334 0.000 0.981 501 S CB -0.502 62.324 63.200 -0.624 0.000 0.818 501 S HN 0.609 nan 8.310 nan 0.000 0.472 502 I N 1.027 121.496 120.570 -0.169 0.000 2.163 502 I HA -0.179 3.991 4.170 0.000 0.000 0.243 502 I C 2.540 178.611 176.117 -0.076 0.000 1.085 502 I CA 1.366 62.602 61.300 -0.106 0.000 1.347 502 I CB -0.509 37.438 38.000 -0.088 0.000 1.044 502 I HN 0.287 nan 8.210 nan 0.000 0.408 503 S N 0.085 115.743 115.700 -0.070 0.000 2.368 503 S HA -0.251 4.219 4.470 0.000 0.000 0.225 503 S C 1.635 176.211 174.600 -0.041 0.000 1.030 503 S CA 1.818 59.990 58.200 -0.047 0.000 0.999 503 S CB -0.393 62.785 63.200 -0.038 0.000 0.844 503 S HN 0.494 nan 8.310 nan 0.000 0.459 504 D N 0.965 121.335 120.400 -0.049 0.000 2.117 504 D HA -0.109 4.531 4.640 0.000 0.000 0.198 504 D C 2.026 178.306 176.300 -0.033 0.000 0.982 504 D CA 0.984 54.964 54.000 -0.034 0.000 0.828 504 D CB -0.007 40.772 40.800 -0.035 0.000 0.967 504 D HN 0.148 nan 8.370 nan 0.000 0.464 505 E N -0.050 120.121 120.200 -0.047 0.000 2.110 505 E HA -0.101 4.249 4.350 0.000 0.000 0.193 505 E C 2.400 178.984 176.600 -0.028 0.000 0.988 505 E CA 0.420 56.798 56.400 -0.038 0.000 0.804 505 E CB -0.274 29.397 29.700 -0.049 0.000 0.745 505 E HN 0.266 nan 8.360 nan 0.000 0.458 506 V N 1.600 121.496 119.914 -0.030 0.000 2.358 506 V HA -0.221 3.899 4.120 0.000 0.000 0.246 506 V C 2.173 178.257 176.094 -0.017 0.000 1.047 506 V CA 1.719 64.005 62.300 -0.023 0.000 1.035 506 V CB -0.425 31.384 31.823 -0.024 0.000 0.658 506 V HN 0.239 nan 8.190 nan 0.000 0.452 507 E N -0.023 120.167 120.200 -0.017 0.000 2.110 507 E HA -0.242 4.108 4.350 0.000 0.000 0.193 507 E C 2.280 178.876 176.600 -0.007 0.000 0.988 507 E CA 1.161 57.555 56.400 -0.011 0.000 0.804 507 E CB -0.145 29.550 29.700 -0.010 0.000 0.745 507 E HN 0.558 nan 8.360 nan 0.000 0.458 508 K N 0.643 121.038 120.400 -0.007 0.000 2.097 508 K HA -0.198 4.122 4.320 0.000 0.000 0.206 508 K C 2.156 178.754 176.600 -0.003 0.000 1.049 508 K CA 1.338 57.623 56.287 -0.003 0.000 0.933 508 K CB -0.002 32.498 32.500 -0.002 0.000 0.717 508 K HN -0.045 nan 8.250 nan 0.000 0.442 509 E N 1.206 121.401 120.200 -0.007 0.000 2.072 509 E HA -0.096 4.254 4.350 0.000 0.000 0.191 509 E C -0.089 176.508 176.600 -0.005 0.000 0.985 509 E CA 0.744 57.140 56.400 -0.006 0.000 0.801 509 E CB -0.058 29.636 29.700 -0.009 0.000 0.750 509 E HN 0.132 nan 8.360 nan 0.000 0.452 510 L N 1.400 122.619 121.223 -0.006 0.000 2.456 510 L HA 0.331 4.671 4.340 0.000 0.000 0.277 510 L C 0.930 177.798 176.870 -0.003 0.000 1.124 510 L CA 0.194 55.031 54.840 -0.005 0.000 0.880 510 L CB -0.117 41.938 42.059 -0.006 0.000 1.192 510 L HN 0.409 nan 8.230 nan 0.000 0.463 511 G N 0.000 108.799 108.800 -0.002 0.000 5.446 511 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 511 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 511 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 511 G HN 0.000 nan 8.290 nan 0.000 0.925