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 3bby_1_A DATA FIRST_RESID 3 DATA SEQUENCE KPAITLWSDA HFFSPYVLSA WVALQEKGLS FHIKTIDXXX XXXXXXXXXX DATA SEQUENCE XXXXXRVPLL QIDDFELSES SAIAEYLEDR FAPPTWERIY PLDLENRARA DATA SEQUENCE RQIQAWLRSD LXPIREERPT DVVFAGAKKA PLTAEGKASA EKLFAXAEHL DATA SEQUENCE LVLGQPNLFG EWCIADTDLA LXINRLVLHG DEVPERLVDY ATFQWQRASV DATA SEQUENCE QRFIALSAK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.654 176.600 0.090 0.000 0.988 3 K CA 0.000 56.339 56.287 0.087 0.000 0.838 3 K CB 0.000 32.531 32.500 0.051 0.000 1.064 4 P HA 0.642 nan 4.420 nan 0.000 0.274 4 P C -0.003 177.354 177.300 0.095 0.000 1.231 4 P CA -0.255 62.918 63.100 0.123 0.000 0.790 4 P CB 1.434 33.243 31.700 0.182 0.000 0.951 5 A N 2.971 125.853 122.820 0.103 0.000 2.404 5 A HA 0.441 4.761 4.320 0.001 0.000 0.273 5 A C 0.240 177.895 177.584 0.117 0.000 1.144 5 A CA -0.436 51.660 52.037 0.098 0.000 0.806 5 A CB -0.567 18.500 19.000 0.112 0.000 1.080 5 A HN 0.524 nan 8.150 nan 0.000 0.509 6 I N 2.502 123.130 120.570 0.097 0.000 2.436 6 I HA 0.362 4.533 4.170 0.001 0.000 0.289 6 I C -0.245 175.964 176.117 0.153 0.000 1.010 6 I CA -0.225 61.148 61.300 0.123 0.000 1.098 6 I CB 2.412 40.469 38.000 0.094 0.000 1.266 6 I HN 0.523 nan 8.210 nan 0.000 0.434 7 T N 6.636 121.281 114.554 0.151 0.000 2.824 7 T HA 0.522 4.873 4.350 0.001 0.000 0.282 7 T C -0.810 173.947 174.700 0.095 0.000 0.993 7 T CA -0.444 61.723 62.100 0.112 0.000 0.967 7 T CB 1.928 70.822 68.868 0.043 0.000 0.960 7 T HN 0.242 nan 8.240 nan 0.000 0.441 8 L N 3.250 124.533 121.223 0.099 0.000 2.313 8 L HA 0.677 5.018 4.340 0.001 0.000 0.283 8 L C -1.712 175.179 176.870 0.036 0.000 1.013 8 L CA -0.694 54.221 54.840 0.126 0.000 0.816 8 L CB 0.768 42.928 42.059 0.167 0.000 1.236 8 L HN 0.684 nan 8.230 nan 0.000 0.419 9 W N 4.221 125.618 121.300 0.162 0.000 2.338 9 W HA 0.636 5.297 4.660 0.001 0.000 0.307 9 W C 0.446 177.053 176.519 0.145 0.000 1.167 9 W CA -0.033 57.393 57.345 0.134 0.000 1.208 9 W CB 1.714 31.219 29.460 0.075 0.000 1.228 9 W HN 0.609 nan 8.180 nan 0.000 0.499 10 S N 2.470 118.362 115.700 0.319 0.000 2.648 10 S HA 0.313 4.784 4.470 0.001 0.000 0.305 10 S C -0.330 174.316 174.600 0.078 0.000 1.094 10 S CA -1.014 57.318 58.200 0.220 0.000 0.983 10 S CB 0.561 63.908 63.200 0.244 0.000 1.101 10 S HN 0.541 nan 8.310 nan 0.000 0.514 11 D N 1.611 122.021 120.400 0.017 0.000 2.400 11 D HA 0.146 4.787 4.640 0.001 0.000 0.238 11 D C 1.228 177.293 176.300 -0.391 0.000 1.157 11 D CA 0.104 54.051 54.000 -0.088 0.000 0.889 11 D CB 1.040 41.836 40.800 -0.006 0.000 1.199 11 D HN 0.534 nan 8.370 nan 0.000 0.436 12 A N 1.681 124.271 122.820 -0.383 0.000 2.019 12 A HA -0.207 4.114 4.320 0.001 0.000 0.219 12 A C 1.815 178.834 177.584 -0.942 0.000 1.164 12 A CA 1.012 52.677 52.037 -0.621 0.000 0.644 12 A CB -0.712 18.017 19.000 -0.451 0.000 0.805 12 A HN 0.720 nan 8.150 nan 0.000 0.449 13 H N -2.706 115.925 119.070 -0.731 0.000 2.551 13 H HA 0.103 4.660 4.556 0.001 0.000 0.266 13 H C -0.265 174.573 175.328 -0.817 0.000 0.964 13 H CA 0.575 56.063 56.048 -0.934 0.000 1.180 13 H CB 0.033 28.923 29.762 -1.453 0.000 1.408 13 H HN 0.478 nan 8.280 nan 0.000 0.563 14 F N -0.836 118.905 119.950 -0.348 0.000 3.074 14 F HA -0.243 4.285 4.527 0.002 0.000 0.287 14 F C 0.326 176.030 175.800 -0.159 0.000 0.932 14 F CA -0.004 57.780 58.000 -0.360 0.000 0.995 14 F CB -2.569 35.973 39.000 -0.763 0.000 0.966 14 F HN 0.130 nan 8.300 nan 0.000 0.721 15 F N -0.733 119.231 119.950 0.023 0.000 2.717 15 F HA 0.212 4.740 4.527 0.001 0.000 0.295 15 F C 1.630 177.555 175.800 0.208 0.000 1.117 15 F CA 0.203 58.260 58.000 0.094 0.000 1.361 15 F CB -0.498 38.616 39.000 0.191 0.000 1.112 15 F HN 0.048 nan 8.300 nan 0.000 0.594 16 S N 3.887 119.792 115.700 0.342 0.000 2.525 16 S HA 0.053 4.524 4.470 0.001 0.000 0.285 16 S C -1.071 173.608 174.600 0.132 0.000 1.283 16 S CA -1.006 57.325 58.200 0.219 0.000 1.072 16 S CB 0.784 64.108 63.200 0.206 0.000 0.867 16 S HN -0.043 nan 8.310 nan 0.000 0.492 17 P HA -0.020 nan 4.420 nan 0.000 0.229 17 P C 0.425 177.597 177.300 -0.212 0.000 1.160 17 P CA 0.866 63.899 63.100 -0.112 0.000 0.777 17 P CB -0.043 31.481 31.700 -0.294 0.000 0.814 18 Y N -0.431 119.938 120.300 0.115 0.000 2.365 18 Y HA -0.040 4.511 4.550 0.001 0.000 0.293 18 Y C 2.606 178.547 175.900 0.069 0.000 1.119 18 Y CA 0.245 58.398 58.100 0.088 0.000 1.203 18 Y CB -1.622 36.891 38.460 0.089 0.000 1.026 18 Y HN -0.264 nan 8.280 nan 0.000 0.549 19 V N 0.115 120.134 119.914 0.176 0.000 2.358 19 V HA -0.259 3.862 4.120 0.001 0.000 0.246 19 V C 2.385 178.410 176.094 -0.115 0.000 1.047 19 V CA 1.493 63.875 62.300 0.137 0.000 1.035 19 V CB -0.872 31.102 31.823 0.250 0.000 0.658 19 V HN 0.355 nan 8.190 nan 0.000 0.452 20 L N 0.260 121.207 121.223 -0.460 0.000 2.013 20 L HA -0.193 4.148 4.340 0.001 0.000 0.212 20 L C 2.583 179.334 176.870 -0.200 0.000 1.073 20 L CA 2.582 56.915 54.840 -0.845 0.000 0.753 20 L CB -0.867 40.852 42.059 -0.567 0.000 0.890 20 L HN 0.303 nan 8.230 nan 0.000 0.432 21 S N -1.006 114.691 115.700 -0.004 0.000 2.368 21 S HA -0.161 4.310 4.470 0.001 0.000 0.225 21 S C 2.094 176.770 174.600 0.125 0.000 1.030 21 S CA 1.236 59.505 58.200 0.115 0.000 0.999 21 S CB -0.497 62.815 63.200 0.187 0.000 0.844 21 S HN 0.705 nan 8.310 nan 0.000 0.459 22 A N 1.490 124.383 122.820 0.122 0.000 1.930 22 A HA -0.063 4.258 4.320 0.001 0.000 0.217 22 A C 1.992 179.609 177.584 0.055 0.000 1.175 22 A CA 1.297 53.392 52.037 0.096 0.000 0.627 22 A CB -1.151 17.915 19.000 0.109 0.000 0.815 22 A HN 0.878 nan 8.150 nan 0.000 0.443 23 W N 1.126 122.365 121.300 -0.101 0.000 2.333 23 W HA -0.208 4.452 4.660 0.001 0.000 0.316 23 W C 1.724 178.215 176.519 -0.047 0.000 1.215 23 W CA 2.435 59.739 57.345 -0.068 0.000 1.278 23 W CB -0.626 28.828 29.460 -0.009 0.000 1.154 23 W HN 0.194 nan 8.180 nan 0.000 0.486 24 V N 2.037 122.091 119.914 0.233 0.000 2.343 24 V HA -0.302 3.818 4.120 0.001 0.000 0.247 24 V C 2.839 178.967 176.094 0.056 0.000 1.051 24 V CA 2.496 64.880 62.300 0.140 0.000 1.036 24 V CB -1.724 30.223 31.823 0.207 0.000 0.654 24 V HN 0.289 nan 8.190 nan 0.000 0.451 25 A N -0.145 122.719 122.820 0.074 0.000 1.883 25 A HA -0.208 4.113 4.320 0.001 0.000 0.217 25 A C 2.230 179.777 177.584 -0.061 0.000 1.186 25 A CA 2.096 54.169 52.037 0.059 0.000 0.624 25 A CB -0.617 18.426 19.000 0.071 0.000 0.822 25 A HN 0.498 nan 8.150 nan 0.000 0.444 26 L N -0.830 120.267 121.223 -0.210 0.000 2.017 26 L HA -0.246 4.095 4.340 0.001 0.000 0.208 26 L C 2.970 179.689 176.870 -0.251 0.000 1.073 26 L CA 1.502 56.119 54.840 -0.372 0.000 0.745 26 L CB -0.538 40.978 42.059 -0.905 0.000 0.894 26 L HN 0.414 nan 8.230 nan 0.000 0.432 27 Q N -0.243 119.395 119.800 -0.270 0.000 2.119 27 Q HA -0.174 4.167 4.340 0.001 0.000 0.201 27 Q C 2.092 178.004 176.000 -0.147 0.000 0.972 27 Q CA 1.174 56.845 55.803 -0.219 0.000 0.847 27 Q CB -0.116 28.424 28.738 -0.330 0.000 0.903 27 Q HN 0.534 nan 8.270 nan 0.000 0.433 28 E N 0.346 120.473 120.200 -0.122 0.000 2.285 28 E HA -0.063 4.288 4.350 0.001 0.000 0.194 28 E C 1.667 178.266 176.600 -0.001 0.000 0.997 28 E CA 0.363 56.702 56.400 -0.100 0.000 0.845 28 E CB 0.154 29.790 29.700 -0.107 0.000 0.782 28 E HN 0.173 nan 8.360 nan 0.000 0.491 29 K N -0.080 120.318 120.400 -0.003 0.000 2.365 29 K HA -0.017 4.304 4.320 0.001 0.000 0.199 29 K C 1.097 177.730 176.600 0.056 0.000 1.045 29 K CA 0.753 57.059 56.287 0.031 0.000 0.962 29 K CB 0.083 32.526 32.500 -0.093 0.000 0.759 29 K HN 0.259 nan 8.250 nan 0.000 0.469 30 G N 1.859 110.650 108.800 -0.015 0.000 2.198 30 G HA2 -0.251 3.710 3.960 0.001 0.000 0.257 30 G HA3 -0.251 3.710 3.960 0.001 0.000 0.257 30 G C -0.069 174.816 174.900 -0.025 0.000 1.042 30 G CA 0.031 45.125 45.100 -0.010 0.000 0.791 30 G HN 0.188 nan 8.290 nan 0.000 0.502 31 L N 0.538 121.705 121.223 -0.095 0.000 2.375 31 L HA 0.591 4.932 4.340 0.001 0.000 0.271 31 L C 1.125 177.994 176.870 -0.001 0.000 1.107 31 L CA -0.373 54.381 54.840 -0.143 0.000 0.806 31 L CB 1.698 43.545 42.059 -0.353 0.000 1.146 31 L HN 0.229 nan 8.230 nan 0.000 0.447 32 S N 2.788 118.463 115.700 -0.042 0.000 2.489 32 S HA 0.637 5.108 4.470 0.001 0.000 0.277 32 S C -0.692 173.903 174.600 -0.007 0.000 1.230 32 S CA -0.483 57.670 58.200 -0.078 0.000 1.053 32 S CB -0.018 63.116 63.200 -0.110 0.000 0.955 32 S HN 0.400 nan 8.310 nan 0.000 0.488 33 F N 1.763 121.541 119.950 -0.287 0.000 2.713 33 F HA 0.576 5.103 4.527 0.001 0.000 0.311 33 F C -1.261 174.351 175.800 -0.313 0.000 1.141 33 F CA -1.251 56.583 58.000 -0.277 0.000 0.939 33 F CB 0.727 39.619 39.000 -0.181 0.000 1.325 33 F HN 0.540 nan 8.300 nan 0.000 0.453 34 H N 1.691 120.768 119.070 0.012 0.000 2.472 34 H HA 0.645 5.202 4.556 0.001 0.000 0.338 34 H C -0.905 174.472 175.328 0.082 0.000 1.133 34 H CA -0.867 55.136 56.048 -0.075 0.000 1.216 34 H CB 2.351 32.070 29.762 -0.072 0.000 1.497 34 H HN 0.790 nan 8.280 nan 0.000 0.500 35 I N 2.787 123.473 120.570 0.193 0.000 2.392 35 I HA 0.314 4.485 4.170 0.001 0.000 0.295 35 I C -0.989 175.131 176.117 0.005 0.000 0.985 35 I CA -0.458 60.983 61.300 0.235 0.000 1.221 35 I CB 0.468 38.750 38.000 0.470 0.000 1.366 35 I HN 0.530 nan 8.210 nan 0.000 0.467 36 K N 4.436 124.701 120.400 -0.226 0.000 2.435 36 K HA 0.529 4.850 4.320 0.001 0.000 0.251 36 K C -0.971 175.514 176.600 -0.192 0.000 0.954 36 K CA -0.777 55.260 56.287 -0.417 0.000 0.820 36 K CB 2.354 34.167 32.500 -1.145 0.000 1.292 36 K HN 0.657 nan 8.250 nan 0.000 0.436 37 T N -1.216 113.316 114.554 -0.037 0.000 2.918 37 T HA 0.638 4.989 4.350 0.001 0.000 0.286 37 T C -0.475 174.369 174.700 0.239 0.000 1.026 37 T CA -0.778 61.349 62.100 0.045 0.000 1.031 37 T CB 1.155 69.910 68.868 -0.189 0.000 1.046 37 T HN 0.324 nan 8.240 nan 0.000 0.479 38 I N 1.345 122.026 120.570 0.186 0.000 2.530 38 I HA 0.550 4.721 4.170 0.001 0.000 0.297 38 I C 0.533 176.650 176.117 -0.001 0.000 1.011 38 I CA 0.193 61.565 61.300 0.121 0.000 1.107 38 I CB 1.466 39.522 38.000 0.094 0.000 1.285 38 I HN 1.072 nan 8.210 nan 0.000 0.436 59 V N -0.739 119.221 119.914 0.076 0.000 2.769 59 V HA 0.925 5.046 4.120 0.001 0.000 0.312 59 V C -2.615 173.581 176.094 0.169 0.000 1.061 59 V CA -2.765 59.617 62.300 0.136 0.000 0.931 59 V CB 2.329 34.252 31.823 0.166 0.000 1.010 59 V HN 0.156 nan 8.190 nan 0.000 0.433 60 P HA 0.431 nan 4.420 nan 0.000 0.274 60 P C -1.148 176.244 177.300 0.153 0.000 1.231 60 P CA -0.272 62.947 63.100 0.199 0.000 0.790 60 P CB 1.742 33.559 31.700 0.194 0.000 0.951 61 L N 2.870 124.220 121.223 0.213 0.000 2.381 61 L HA 0.480 4.821 4.340 0.001 0.000 0.274 61 L C -1.130 175.880 176.870 0.234 0.000 0.988 61 L CA -0.973 53.962 54.840 0.158 0.000 0.824 61 L CB 1.537 43.642 42.059 0.076 0.000 1.263 61 L HN 0.199 nan 8.230 nan 0.000 0.410 62 L N 4.633 125.922 121.223 0.110 0.000 2.289 62 L HA 0.546 4.887 4.340 0.001 0.000 0.285 62 L C -0.783 176.136 176.870 0.081 0.000 1.049 62 L CA 0.336 55.238 54.840 0.104 0.000 0.804 62 L CB 1.233 43.330 42.059 0.064 0.000 1.195 62 L HN 0.724 nan 8.230 nan 0.000 0.428 63 Q N 6.085 125.980 119.800 0.157 0.000 2.331 63 Q HA 0.532 4.873 4.340 0.001 0.000 0.267 63 Q C -1.170 174.929 176.000 0.166 0.000 1.006 63 Q CA -0.394 55.493 55.803 0.140 0.000 0.818 63 Q CB 2.862 31.730 28.738 0.217 0.000 1.276 63 Q HN 0.703 nan 8.270 nan 0.000 0.450 64 I N 3.340 124.029 120.570 0.197 0.000 2.476 64 I HA 0.198 4.369 4.170 0.001 0.000 0.281 64 I C -0.649 175.611 176.117 0.239 0.000 1.040 64 I CA -0.096 61.353 61.300 0.249 0.000 1.094 64 I CB 0.556 38.775 38.000 0.366 0.000 1.219 64 I HN 0.660 nan 8.210 nan 0.000 0.450 65 D N 4.209 124.720 120.400 0.185 0.000 3.927 65 D HA -0.289 4.352 4.640 0.001 0.000 0.142 65 D C 0.208 176.600 176.300 0.154 0.000 0.830 65 D CA 1.910 56.004 54.000 0.156 0.000 1.091 65 D CB -0.277 40.610 40.800 0.145 0.000 0.495 65 D HN 0.635 nan 8.370 nan 0.000 0.489 66 D N -0.042 120.453 120.400 0.158 0.000 2.368 66 D HA 0.167 4.808 4.640 0.001 0.000 0.218 66 D C 0.083 176.497 176.300 0.190 0.000 1.112 66 D CA -0.127 53.958 54.000 0.141 0.000 0.834 66 D CB -0.168 40.697 40.800 0.109 0.000 0.953 66 D HN 0.066 nan 8.370 nan 0.000 0.505 67 F N 1.859 121.833 119.950 0.040 0.000 2.443 67 F HA 0.363 4.891 4.527 0.001 0.000 0.335 67 F C -0.059 175.743 175.800 0.003 0.000 1.104 67 F CA -0.887 57.113 58.000 0.001 0.000 1.013 67 F CB 1.157 40.148 39.000 -0.016 0.000 1.136 67 F HN -0.300 nan 8.300 nan 0.000 0.470 68 E N 5.159 124.922 120.200 -0.729 0.000 2.256 68 E HA 0.633 4.984 4.350 0.001 0.000 0.267 68 E C -1.906 174.099 176.600 -0.991 0.000 0.892 68 E CA -1.172 54.848 56.400 -0.633 0.000 0.775 68 E CB 2.968 32.483 29.700 -0.308 0.000 1.207 68 E HN 0.522 nan 8.360 nan 0.000 0.420 69 L N 1.284 122.153 121.223 -0.590 0.000 2.513 69 L HA 0.387 4.727 4.340 0.001 0.000 0.261 69 L C -1.232 175.528 176.870 -0.183 0.000 0.945 69 L CA -0.186 54.383 54.840 -0.452 0.000 0.848 69 L CB 2.097 43.874 42.059 -0.470 0.000 1.334 69 L HN 0.696 nan 8.230 nan 0.000 0.407 70 S N 2.117 117.742 115.700 -0.125 0.000 2.715 70 S HA 0.938 5.409 4.470 0.001 0.000 0.307 70 S C -1.375 173.207 174.600 -0.030 0.000 1.119 70 S CA -0.573 57.594 58.200 -0.054 0.000 0.937 70 S CB 2.095 65.259 63.200 -0.060 0.000 1.150 70 S HN 0.706 nan 8.310 nan 0.000 0.521 71 E N 0.174 120.363 120.200 -0.017 0.000 7.468 71 E HA -0.115 4.236 4.350 0.001 0.000 0.282 71 E C 0.690 177.304 176.600 0.024 0.000 0.816 71 E CA 0.707 57.091 56.400 -0.026 0.000 1.479 71 E CB -1.706 27.972 29.700 -0.036 0.000 0.915 71 E HN 0.884 nan 8.360 nan 0.000 0.264 72 S N 1.065 116.789 115.700 0.039 0.000 2.382 72 S HA -0.224 4.247 4.470 0.001 0.000 0.228 72 S C 1.799 176.482 174.600 0.138 0.000 1.027 72 S CA 1.591 59.862 58.200 0.118 0.000 0.991 72 S CB -0.125 63.197 63.200 0.203 0.000 0.823 72 S HN 0.705 nan 8.310 nan 0.000 0.469 73 S N 2.610 118.384 115.700 0.123 0.000 2.387 73 S HA 0.209 4.680 4.470 0.001 0.000 0.226 73 S C 2.126 176.822 174.600 0.159 0.000 1.026 73 S CA 0.648 58.950 58.200 0.169 0.000 0.972 73 S CB -0.928 62.365 63.200 0.155 0.000 0.814 73 S HN 0.767 nan 8.310 nan 0.000 0.477 74 A N 1.921 124.804 122.820 0.105 0.000 1.933 74 A HA 0.093 4.414 4.320 0.001 0.000 0.218 74 A C 2.189 179.868 177.584 0.160 0.000 1.175 74 A CA 1.398 53.497 52.037 0.104 0.000 0.628 74 A CB -0.837 18.197 19.000 0.057 0.000 0.814 74 A HN 0.589 nan 8.150 nan 0.000 0.444 75 I N -0.356 120.305 120.570 0.151 0.000 2.179 75 I HA -0.281 3.890 4.170 0.001 0.000 0.242 75 I C 2.989 179.252 176.117 0.242 0.000 1.088 75 I CA 1.088 62.502 61.300 0.191 0.000 1.357 75 I CB -0.322 37.758 38.000 0.134 0.000 1.051 75 I HN 0.357 nan 8.210 nan 0.000 0.409 76 A N 0.324 123.283 122.820 0.232 0.000 1.902 76 A HA -0.206 4.115 4.320 0.001 0.000 0.217 76 A C 2.240 180.049 177.584 0.375 0.000 1.181 76 A CA 1.530 53.735 52.037 0.281 0.000 0.623 76 A CB -0.503 18.675 19.000 0.296 0.000 0.818 76 A HN 0.383 nan 8.150 nan 0.000 0.443 77 E N -1.243 119.150 120.200 0.321 0.000 2.085 77 E HA -0.224 4.126 4.350 0.001 0.000 0.194 77 E C 1.870 178.571 176.600 0.169 0.000 0.994 77 E CA 1.575 58.066 56.400 0.151 0.000 0.801 77 E CB -0.472 29.241 29.700 0.021 0.000 0.743 77 E HN 0.796 nan 8.360 nan 0.000 0.453 78 Y N 1.642 121.997 120.300 0.093 0.000 2.181 78 Y HA -0.170 4.381 4.550 0.002 0.000 0.288 78 Y C 2.200 178.149 175.900 0.082 0.000 1.146 78 Y CA 1.243 59.390 58.100 0.079 0.000 1.164 78 Y CB -0.417 38.130 38.460 0.144 0.000 0.982 78 Y HN -0.074 nan 8.280 nan 0.000 0.515 79 L N -0.169 121.115 121.223 0.101 0.000 2.046 79 L HA -0.192 4.148 4.340 0.001 0.000 0.208 79 L C 2.438 179.338 176.870 0.050 0.000 1.077 79 L CA 1.868 56.755 54.840 0.077 0.000 0.747 79 L CB -0.559 41.582 42.059 0.136 0.000 0.896 79 L HN 0.186 nan 8.230 nan 0.000 0.432 80 E N 0.330 120.597 120.200 0.111 0.000 2.106 80 E HA -0.211 4.140 4.350 0.001 0.000 0.192 80 E C 1.699 178.309 176.600 0.017 0.000 0.984 80 E CA 1.292 57.770 56.400 0.130 0.000 0.806 80 E CB 0.080 29.943 29.700 0.272 0.000 0.750 80 E HN 0.330 nan 8.360 nan 0.000 0.458 81 D N -0.397 119.965 120.400 -0.063 0.000 2.097 81 D HA -0.129 4.512 4.640 0.001 0.000 0.197 81 D C 1.973 178.118 176.300 -0.259 0.000 0.984 81 D CA 1.072 54.998 54.000 -0.124 0.000 0.826 81 D CB -0.222 40.514 40.800 -0.107 0.000 0.973 81 D HN 0.150 nan 8.370 nan 0.000 0.460 82 R N -0.524 119.667 120.500 -0.514 0.000 2.075 82 R HA -0.016 4.325 4.340 0.001 0.000 0.226 82 R C 0.331 176.054 176.300 -0.962 0.000 1.114 82 R CA 0.639 56.241 56.100 -0.830 0.000 0.972 82 R CB -0.074 29.420 30.300 -1.344 0.000 0.869 82 R HN 0.009 nan 8.270 nan 0.000 0.437 83 F N 1.670 121.305 119.950 -0.525 0.000 2.441 83 F HA 0.430 4.958 4.527 0.001 0.000 0.337 83 F C 0.106 175.833 175.800 -0.121 0.000 1.182 83 F CA -0.842 56.666 58.000 -0.820 0.000 1.279 83 F CB 0.671 38.935 39.000 -1.227 0.000 1.614 83 F HN 0.058 nan 8.300 nan 0.000 0.574 84 A N 2.467 125.394 122.820 0.177 0.000 2.425 84 A HA 0.519 4.840 4.320 0.001 0.000 0.249 84 A C -2.285 175.495 177.584 0.327 0.000 1.084 84 A CA -1.385 50.774 52.037 0.203 0.000 0.781 84 A CB -0.096 18.969 19.000 0.109 0.000 1.019 84 A HN 0.227 nan 8.150 nan 0.000 0.490 85 P HA 0.133 nan 4.420 nan 0.000 0.269 85 P C -1.802 175.579 177.300 0.135 0.000 1.215 85 P CA -0.820 62.395 63.100 0.192 0.000 0.780 85 P CB 0.094 31.886 31.700 0.154 0.000 0.898 86 P HA 0.005 nan 4.420 nan 0.000 0.255 86 P C 0.856 178.179 177.300 0.038 0.000 1.248 86 P CA 0.690 63.834 63.100 0.074 0.000 0.807 86 P CB -0.094 31.630 31.700 0.040 0.000 1.150 87 T N -1.056 113.514 114.554 0.027 0.000 2.708 87 T HA -0.083 4.268 4.350 0.001 0.000 0.266 87 T C 0.645 175.176 174.700 -0.282 0.000 1.037 87 T CA 1.033 63.022 62.100 -0.184 0.000 1.146 87 T CB -0.179 68.509 68.868 -0.300 0.000 0.865 87 T HN 0.175 nan 8.240 nan 0.000 0.435 88 W N 1.446 122.789 121.300 0.071 0.000 2.578 88 W HA 0.399 5.059 4.660 0.001 0.000 0.353 88 W C 0.071 176.631 176.519 0.069 0.000 1.088 88 W CA -1.031 56.355 57.345 0.069 0.000 1.235 88 W CB 0.688 30.212 29.460 0.108 0.000 1.362 88 W HN -0.004 nan 8.180 nan 0.000 0.592 89 E N 1.275 121.640 120.200 0.276 0.000 2.415 89 E HA -0.023 4.328 4.350 0.001 0.000 0.262 89 E C 0.059 176.794 176.600 0.225 0.000 1.038 89 E CA 0.075 56.592 56.400 0.196 0.000 0.921 89 E CB 0.822 30.607 29.700 0.143 0.000 0.950 89 E HN 0.217 nan 8.360 nan 0.000 0.438 90 R N 2.776 123.400 120.500 0.206 0.000 2.308 90 R HA 0.217 4.558 4.340 0.001 0.000 0.305 90 R C 1.077 177.518 176.300 0.235 0.000 1.053 90 R CA -0.117 56.107 56.100 0.206 0.000 0.957 90 R CB 0.251 30.654 30.300 0.171 0.000 1.022 90 R HN 0.679 nan 8.270 nan 0.000 0.461 91 I N 0.130 120.809 120.570 0.182 0.000 4.227 91 I HA 0.286 4.456 4.170 0.001 0.000 0.334 91 I C -0.920 174.976 176.117 -0.367 0.000 1.341 91 I CA -0.590 60.733 61.300 0.038 0.000 1.123 91 I CB 0.473 38.525 38.000 0.086 0.000 1.097 91 I HN 0.374 nan 8.210 nan 0.000 0.399 92 Y N 2.346 122.656 120.300 0.017 0.000 2.446 92 Y HA 0.627 5.178 4.550 0.002 0.000 0.338 92 Y C -2.465 173.421 175.900 -0.023 0.000 1.055 92 Y CA -2.803 55.280 58.100 -0.028 0.000 1.101 92 Y CB 0.997 39.448 38.460 -0.015 0.000 1.221 92 Y HN -0.156 nan 8.280 nan 0.000 0.460 93 P HA -0.054 nan 4.420 nan 0.000 0.267 93 P C 0.459 177.776 177.300 0.028 0.000 1.200 93 P CA -0.027 63.083 63.100 0.016 0.000 0.772 93 P CB 0.822 32.434 31.700 -0.147 0.000 0.855 94 L N 2.961 124.204 121.223 0.033 0.000 2.072 94 L HA -0.004 4.337 4.340 0.001 0.000 0.205 94 L C 0.566 177.435 176.870 -0.002 0.000 1.079 94 L CA 1.534 56.391 54.840 0.029 0.000 0.752 94 L CB -1.059 41.025 42.059 0.041 0.000 0.906 94 L HN 0.331 nan 8.230 nan 0.000 0.436 95 D N -1.150 119.238 120.400 -0.019 0.000 2.455 95 D HA -0.018 4.623 4.640 0.001 0.000 0.241 95 D C 1.393 177.654 176.300 -0.066 0.000 1.138 95 D CA 0.312 54.291 54.000 -0.036 0.000 0.877 95 D CB 0.643 41.421 40.800 -0.037 0.000 1.187 95 D HN 0.241 nan 8.370 nan 0.000 0.451 96 L N 2.581 123.773 121.223 -0.051 0.000 2.217 96 L HA -0.062 4.278 4.340 0.001 0.000 0.211 96 L C 1.880 178.703 176.870 -0.079 0.000 1.107 96 L CA 0.828 55.633 54.840 -0.059 0.000 0.783 96 L CB -0.303 41.733 42.059 -0.040 0.000 0.919 96 L HN 0.513 nan 8.230 nan 0.000 0.442 97 E N 0.019 120.173 120.200 -0.078 0.000 2.112 97 E HA -0.120 4.231 4.350 0.001 0.000 0.190 97 E C 1.952 178.454 176.600 -0.164 0.000 0.979 97 E CA 0.652 57.003 56.400 -0.082 0.000 0.814 97 E CB -0.102 29.573 29.700 -0.043 0.000 0.762 97 E HN 0.321 nan 8.360 nan 0.000 0.460 98 N N 0.493 119.040 118.700 -0.254 0.000 2.166 98 N HA -0.151 4.590 4.740 0.001 0.000 0.186 98 N C 1.653 176.751 175.510 -0.687 0.000 1.019 98 N CA 0.868 53.534 53.050 -0.641 0.000 0.856 98 N CB -0.190 37.950 38.487 -0.578 0.000 0.993 98 N HN 0.088 nan 8.380 nan 0.000 0.426 99 R N 0.709 121.015 120.500 -0.324 0.000 2.081 99 R HA -0.025 4.316 4.340 0.001 0.000 0.235 99 R C 1.949 178.175 176.300 -0.124 0.000 1.131 99 R CA 1.380 57.379 56.100 -0.169 0.000 0.960 99 R CB -0.160 30.088 30.300 -0.087 0.000 0.856 99 R HN 0.193 nan 8.270 nan 0.000 0.436 100 A N 0.682 123.430 122.820 -0.120 0.000 1.898 100 A HA -0.179 4.141 4.320 0.001 0.000 0.216 100 A C 2.140 179.709 177.584 -0.025 0.000 1.181 100 A CA 1.488 53.489 52.037 -0.060 0.000 0.620 100 A CB -0.434 18.537 19.000 -0.048 0.000 0.819 100 A HN 0.261 nan 8.150 nan 0.000 0.442 101 R N 0.038 120.503 120.500 -0.059 0.000 2.092 101 R HA 0.014 4.355 4.340 0.001 0.000 0.231 101 R C 2.167 178.576 176.300 0.182 0.000 1.119 101 R CA 1.672 57.813 56.100 0.068 0.000 0.970 101 R CB -0.748 29.647 30.300 0.159 0.000 0.864 101 R HN 0.404 nan 8.270 nan 0.000 0.440 102 A N 0.629 123.495 122.820 0.076 0.000 1.883 102 A HA -0.196 4.124 4.320 0.001 0.000 0.217 102 A C 2.155 179.882 177.584 0.239 0.000 1.186 102 A CA 1.764 53.950 52.037 0.247 0.000 0.624 102 A CB -0.477 18.635 19.000 0.187 0.000 0.822 102 A HN 0.370 nan 8.150 nan 0.000 0.444 103 R N -1.001 119.600 120.500 0.168 0.000 2.092 103 R HA -0.129 4.212 4.340 0.001 0.000 0.231 103 R C 2.553 178.943 176.300 0.150 0.000 1.119 103 R CA 1.332 57.521 56.100 0.148 0.000 0.970 103 R CB -0.323 30.006 30.300 0.050 0.000 0.864 103 R HN 0.808 nan 8.270 nan 0.000 0.440 104 Q N 1.155 121.035 119.800 0.134 0.000 2.050 104 Q HA -0.179 4.162 4.340 0.001 0.000 0.202 104 Q C 2.022 178.160 176.000 0.230 0.000 0.980 104 Q CA 1.518 57.406 55.803 0.141 0.000 0.840 104 Q CB -0.041 28.750 28.738 0.089 0.000 0.898 104 Q HN 0.339 nan 8.270 nan 0.000 0.424 105 I N 0.670 121.397 120.570 0.262 0.000 2.179 105 I HA -0.323 3.848 4.170 0.001 0.000 0.242 105 I C 2.626 178.960 176.117 0.360 0.000 1.088 105 I CA 1.376 62.899 61.300 0.372 0.000 1.357 105 I CB -0.336 37.863 38.000 0.332 0.000 1.051 105 I HN 0.317 nan 8.210 nan 0.000 0.409 106 Q N 0.494 120.457 119.800 0.271 0.000 2.096 106 Q HA -0.239 4.102 4.340 0.001 0.000 0.204 106 Q C 2.464 178.585 176.000 0.202 0.000 0.982 106 Q CA 1.925 57.865 55.803 0.229 0.000 0.850 106 Q CB -0.317 28.554 28.738 0.223 0.000 0.901 106 Q HN 0.615 nan 8.270 nan 0.000 0.422 107 A N 0.190 123.132 122.820 0.202 0.000 1.898 107 A HA -0.182 4.138 4.320 0.001 0.000 0.216 107 A C 1.710 179.419 177.584 0.208 0.000 1.181 107 A CA 1.158 53.294 52.037 0.166 0.000 0.620 107 A CB -0.958 18.126 19.000 0.140 0.000 0.819 107 A HN 0.637 nan 8.150 nan 0.000 0.442 108 W N 0.883 122.223 121.300 0.067 0.000 2.355 108 W HA -0.137 4.524 4.660 0.001 0.000 0.309 108 W C 1.597 178.156 176.519 0.067 0.000 1.206 108 W CA 1.791 59.171 57.345 0.058 0.000 1.284 108 W CB -0.540 28.954 29.460 0.057 0.000 1.145 108 W HN 0.225 nan 8.180 nan 0.000 0.502 109 L N 0.545 121.699 121.223 -0.115 0.000 2.191 109 L HA -0.135 4.206 4.340 0.001 0.000 0.212 109 L C 2.429 179.223 176.870 -0.127 0.000 1.103 109 L CA 1.406 56.056 54.840 -0.317 0.000 0.769 109 L CB -0.691 41.313 42.059 -0.092 0.000 0.908 109 L HN -0.051 nan 8.230 nan 0.000 0.438 110 R N -0.871 119.627 120.500 -0.003 0.000 2.280 110 R HA 0.015 4.356 4.340 0.001 0.000 0.195 110 R C 1.923 178.217 176.300 -0.011 0.000 0.935 110 R CA 0.940 57.058 56.100 0.030 0.000 1.033 110 R CB 0.158 30.463 30.300 0.008 0.000 0.964 110 R HN 0.369 nan 8.270 nan 0.000 0.489 111 S N -1.400 114.285 115.700 -0.025 0.000 2.632 111 S HA 0.136 4.607 4.470 0.001 0.000 0.237 111 S C 0.038 174.621 174.600 -0.028 0.000 1.037 111 S CA -0.512 57.684 58.200 -0.006 0.000 1.009 111 S CB 0.646 63.870 63.200 0.040 0.000 0.974 111 S HN -0.005 nan 8.310 nan 0.000 0.544 112 D N 0.377 120.700 120.400 -0.127 0.000 2.714 112 D HA 0.669 5.310 4.640 0.001 0.000 0.278 112 D C -0.070 176.096 176.300 -0.224 0.000 1.102 112 D CA -0.644 53.270 54.000 -0.143 0.000 1.108 112 D CB 0.993 41.718 40.800 -0.124 0.000 1.444 112 D HN 0.192 nan 8.370 nan 0.000 0.568 116 I N 0.421 120.928 120.570 -0.106 0.000 2.179 116 I HA -0.191 3.979 4.170 0.001 0.000 0.242 116 I C 2.277 178.329 176.117 -0.108 0.000 1.088 116 I CA 1.218 62.445 61.300 -0.122 0.000 1.357 116 I CB -0.232 37.682 38.000 -0.144 0.000 1.051 116 I HN 0.035 nan 8.210 nan 0.000 0.409 117 R N 0.774 121.219 120.500 -0.092 0.000 2.096 117 R HA -0.167 4.174 4.340 0.001 0.000 0.235 117 R C 2.146 178.415 176.300 -0.050 0.000 1.127 117 R CA 1.465 57.525 56.100 -0.066 0.000 0.968 117 R CB -0.261 30.016 30.300 -0.039 0.000 0.861 117 R HN 0.506 nan 8.270 nan 0.000 0.440 118 E N 0.214 120.385 120.200 -0.048 0.000 2.112 118 E HA -0.127 4.224 4.350 0.001 0.000 0.190 118 E C 1.682 178.249 176.600 -0.056 0.000 0.979 118 E CA 0.808 57.184 56.400 -0.039 0.000 0.814 118 E CB 0.171 29.853 29.700 -0.031 0.000 0.762 118 E HN 0.418 nan 8.360 nan 0.000 0.460 119 E N 0.077 120.229 120.200 -0.080 0.000 2.318 119 E HA 0.030 4.381 4.350 0.001 0.000 0.193 119 E C 0.385 176.892 176.600 -0.155 0.000 0.998 119 E CA 0.292 56.630 56.400 -0.104 0.000 0.859 119 E CB 0.490 30.125 29.700 -0.107 0.000 0.812 119 E HN -0.092 nan 8.360 nan 0.000 0.492 120 R N 1.391 121.800 120.500 -0.152 0.000 2.748 120 R HA 0.264 4.605 4.340 0.001 0.000 0.283 120 R C -2.632 173.595 176.300 -0.121 0.000 1.507 120 R CA -1.921 54.071 56.100 -0.181 0.000 1.666 120 R CB 0.569 30.750 30.300 -0.200 0.000 1.237 120 R HN 0.098 nan 8.270 nan 0.000 0.633 121 P HA 0.045 nan 4.420 nan 0.000 0.273 121 P C 0.898 178.157 177.300 -0.069 0.000 1.250 121 P CA 0.017 63.085 63.100 -0.053 0.000 0.793 121 P CB 0.583 32.270 31.700 -0.022 0.000 1.011 122 T N -3.519 111.018 114.554 -0.028 0.000 3.118 122 T HA -0.097 4.254 4.350 0.001 0.000 0.260 122 T C 1.030 175.628 174.700 -0.171 0.000 1.139 122 T CA 0.627 62.702 62.100 -0.042 0.000 1.085 122 T CB -0.975 68.000 68.868 0.179 0.000 0.934 122 T HN 0.426 nan 8.240 nan 0.000 0.518 123 D N 2.604 122.860 120.400 -0.240 0.000 2.263 123 D HA -0.141 4.499 4.640 0.001 0.000 0.208 123 D C 2.077 178.216 176.300 -0.268 0.000 0.971 123 D CA 1.299 55.025 54.000 -0.458 0.000 0.867 123 D CB -0.765 39.891 40.800 -0.240 0.000 0.929 123 D HN 0.554 nan 8.370 nan 0.000 0.492 124 V N -1.387 118.430 119.914 -0.161 0.000 2.548 124 V HA -0.119 4.002 4.120 0.001 0.000 0.249 124 V C 2.338 178.330 176.094 -0.168 0.000 1.055 124 V CA 0.908 63.154 62.300 -0.089 0.000 1.065 124 V CB -0.641 31.191 31.823 0.016 0.000 0.681 124 V HN 0.126 nan 8.190 nan 0.000 0.462 125 V N -0.441 119.295 119.914 -0.297 0.000 2.379 125 V HA 0.026 4.147 4.120 0.001 0.000 0.243 125 V C 2.245 178.072 176.094 -0.444 0.000 1.035 125 V CA 2.095 64.115 62.300 -0.467 0.000 1.035 125 V CB -0.658 30.706 31.823 -0.765 0.000 0.673 125 V HN 0.525 nan 8.190 nan 0.000 0.457 126 F N -0.277 119.588 119.950 -0.142 0.000 2.746 126 F HA 0.495 5.023 4.527 0.001 0.000 0.297 126 F C 1.586 177.292 175.800 -0.156 0.000 1.113 126 F CA 0.650 58.580 58.000 -0.116 0.000 1.367 126 F CB 0.021 38.952 39.000 -0.115 0.000 1.111 126 F HN 0.118 nan 8.300 nan 0.000 0.590 127 A N -0.817 121.929 122.820 -0.123 0.000 2.661 127 A HA 0.547 4.868 4.320 0.001 0.000 0.278 127 A C 1.550 179.123 177.584 -0.018 0.000 1.090 127 A CA 0.294 52.318 52.037 -0.022 0.000 0.969 127 A CB -0.685 18.304 19.000 -0.018 0.000 1.240 127 A HN 0.405 nan 8.150 nan 0.000 0.578 128 G N -0.132 108.640 108.800 -0.045 0.000 2.258 128 G HA2 0.057 4.018 3.960 0.001 0.000 0.274 128 G HA3 0.057 4.018 3.960 0.001 0.000 0.274 128 G C 0.568 175.446 174.900 -0.036 0.000 1.021 128 G CA 0.570 45.646 45.100 -0.040 0.000 0.798 128 G HN 1.829 nan 8.290 nan 0.000 0.507 129 A N -0.493 122.307 122.820 -0.033 0.000 2.462 129 A HA 0.587 4.907 4.320 0.001 0.000 0.243 129 A C 0.653 178.258 177.584 0.036 0.000 1.076 129 A CA 0.717 52.753 52.037 -0.002 0.000 0.773 129 A CB 0.465 19.460 19.000 -0.008 0.000 1.010 129 A HN 0.574 nan 8.150 nan 0.000 0.493 130 K N 1.752 122.173 120.400 0.034 0.000 2.182 130 K HA 0.425 4.746 4.320 0.001 0.000 0.262 130 K C -0.392 176.317 176.600 0.182 0.000 0.957 130 K CA -0.671 55.658 56.287 0.071 0.000 0.842 130 K CB 0.646 33.124 32.500 -0.036 0.000 1.099 130 K HN 0.720 nan 8.250 nan 0.000 0.438 131 K N 0.963 121.610 120.400 0.411 0.000 2.208 131 K HA 0.526 4.846 4.320 0.001 0.000 0.240 131 K C -0.602 176.077 176.600 0.132 0.000 1.088 131 K CA -0.887 55.492 56.287 0.153 0.000 0.902 131 K CB 0.895 33.382 32.500 -0.022 0.000 1.355 131 K HN 0.652 nan 8.250 nan 0.000 0.526 132 A N 1.360 124.197 122.820 0.030 0.000 2.286 132 A HA 0.561 4.882 4.320 0.001 0.000 0.286 132 A C -2.241 175.354 177.584 0.018 0.000 1.097 132 A CA -1.186 50.868 52.037 0.027 0.000 0.821 132 A CB -0.562 18.440 19.000 0.003 0.000 1.076 132 A HN 0.318 nan 8.150 nan 0.000 0.490 133 P HA 0.140 nan 4.420 nan 0.000 0.267 133 P C -0.542 176.749 177.300 -0.014 0.000 1.201 133 P CA 0.098 63.211 63.100 0.021 0.000 0.775 133 P CB 0.212 31.926 31.700 0.022 0.000 0.854 134 L N 1.307 122.515 121.223 -0.023 0.000 2.485 134 L HA 0.080 4.420 4.340 0.001 0.000 0.275 134 L C 1.522 178.375 176.870 -0.029 0.000 1.207 134 L CA -0.006 54.808 54.840 -0.043 0.000 0.855 134 L CB -0.173 41.860 42.059 -0.044 0.000 1.114 134 L HN 0.525 nan 8.230 nan 0.000 0.485 135 T N -0.394 114.139 114.554 -0.036 0.000 2.732 135 T HA 0.280 4.631 4.350 0.001 0.000 0.287 135 T C 1.214 175.898 174.700 -0.025 0.000 0.993 135 T CA -0.168 61.916 62.100 -0.026 0.000 0.966 135 T CB 1.086 69.938 68.868 -0.028 0.000 1.047 135 T HN 0.638 nan 8.240 nan 0.000 0.527 136 A N 0.197 123.005 122.820 -0.019 0.000 1.902 136 A HA -0.049 4.272 4.320 0.001 0.000 0.217 136 A C 2.467 180.035 177.584 -0.026 0.000 1.181 136 A CA 1.771 53.798 52.037 -0.018 0.000 0.623 136 A CB -1.355 17.638 19.000 -0.012 0.000 0.818 136 A HN 0.846 nan 8.150 nan 0.000 0.443 137 E N -0.974 119.210 120.200 -0.027 0.000 2.077 137 E HA -0.091 4.259 4.350 0.001 0.000 0.193 137 E C 2.295 178.865 176.600 -0.049 0.000 0.989 137 E CA 0.851 57.231 56.400 -0.033 0.000 0.800 137 E CB -1.243 28.440 29.700 -0.029 0.000 0.746 137 E HN 0.800 nan 8.360 nan 0.000 0.452 138 G N 1.000 109.766 108.800 -0.055 0.000 2.418 138 G HA2 -0.308 3.653 3.960 0.001 0.000 0.217 138 G HA3 -0.308 3.653 3.960 0.001 0.000 0.217 138 G C 1.558 176.402 174.900 -0.092 0.000 1.158 138 G CA 1.114 46.168 45.100 -0.077 0.000 0.771 138 G HN 0.375 nan 8.290 nan 0.000 0.545 139 K N 0.539 120.898 120.400 -0.068 0.000 2.097 139 K HA 0.105 4.425 4.320 0.001 0.000 0.205 139 K C 2.923 179.469 176.600 -0.090 0.000 1.050 139 K CA 0.932 57.177 56.287 -0.068 0.000 0.938 139 K CB -0.179 32.304 32.500 -0.029 0.000 0.718 139 K HN 0.265 nan 8.250 nan 0.000 0.442 140 A N 0.762 123.541 122.820 -0.067 0.000 1.898 140 A HA -0.159 4.162 4.320 0.001 0.000 0.216 140 A C 2.230 179.763 177.584 -0.085 0.000 1.181 140 A CA 1.858 53.860 52.037 -0.058 0.000 0.620 140 A CB -0.617 18.362 19.000 -0.034 0.000 0.819 140 A HN 0.234 nan 8.150 nan 0.000 0.442 141 S N -0.482 115.159 115.700 -0.098 0.000 2.368 141 S HA -0.030 4.441 4.470 0.001 0.000 0.224 141 S C 2.216 176.690 174.600 -0.209 0.000 1.029 141 S CA 1.482 59.614 58.200 -0.113 0.000 0.988 141 S CB -0.464 62.672 63.200 -0.106 0.000 0.838 141 S HN 0.791 nan 8.310 nan 0.000 0.462 142 A N 1.650 124.285 122.820 -0.309 0.000 1.908 142 A HA -0.111 4.210 4.320 0.001 0.000 0.218 142 A C 2.056 179.058 177.584 -0.971 0.000 1.181 142 A CA 1.656 53.303 52.037 -0.651 0.000 0.627 142 A CB -0.630 18.033 19.000 -0.562 0.000 0.818 142 A HN 0.548 nan 8.150 nan 0.000 0.445 143 E N -0.220 119.694 120.200 -0.477 0.000 2.150 143 E HA -0.180 4.171 4.350 0.001 0.000 0.193 143 E C 1.927 178.468 176.600 -0.098 0.000 0.985 143 E CA 1.375 57.642 56.400 -0.222 0.000 0.814 143 E CB -0.281 29.394 29.700 -0.041 0.000 0.752 143 E HN 0.778 nan 8.360 nan 0.000 0.466 144 K N 0.839 121.189 120.400 -0.084 0.000 2.025 144 K HA -0.139 4.182 4.320 0.001 0.000 0.207 144 K C 2.246 178.918 176.600 0.120 0.000 1.049 144 K CA 0.736 57.044 56.287 0.035 0.000 0.933 144 K CB -0.159 32.383 32.500 0.070 0.000 0.714 144 K HN 0.017 nan 8.250 nan 0.000 0.438 145 L N 0.770 122.023 121.223 0.048 0.000 2.012 145 L HA -0.166 4.175 4.340 0.001 0.000 0.210 145 L C 1.907 178.937 176.870 0.266 0.000 1.073 145 L CA 1.809 56.757 54.840 0.180 0.000 0.748 145 L CB -0.676 41.361 42.059 -0.037 0.000 0.891 145 L HN 0.139 nan 8.230 nan 0.000 0.431 146 F N 0.440 120.451 119.950 0.103 0.000 2.134 146 F HA 0.086 4.614 4.527 0.002 0.000 0.299 146 F C 1.987 177.821 175.800 0.057 0.000 1.097 146 F CA 0.030 58.069 58.000 0.066 0.000 1.264 146 F CB -1.967 37.057 39.000 0.041 0.000 1.001 146 F HN 0.178 nan 8.300 nan 0.000 0.479 150 E N -0.270 119.952 120.200 0.037 0.000 2.110 150 E HA -0.229 4.122 4.350 0.001 0.000 0.193 150 E C 1.680 178.274 176.600 -0.009 0.000 0.988 150 E CA 1.596 57.996 56.400 0.000 0.000 0.804 150 E CB -0.231 29.489 29.700 0.034 0.000 0.745 150 E HN 0.800 nan 8.360 nan 0.000 0.458 151 H N 0.776 119.815 119.070 -0.052 0.000 2.293 151 H HA -0.056 4.502 4.556 0.002 0.000 0.300 151 H C 1.971 177.250 175.328 -0.081 0.000 1.082 151 H CA 1.523 57.534 56.048 -0.062 0.000 1.308 151 H CB -0.185 29.536 29.762 -0.067 0.000 1.375 151 H HN 0.037 nan 8.280 nan 0.000 0.495 152 L N -0.215 120.933 121.223 -0.125 0.000 2.079 152 L HA -0.163 4.178 4.340 0.001 0.000 0.210 152 L C 1.354 178.064 176.870 -0.267 0.000 1.081 152 L CA 1.079 55.801 54.840 -0.197 0.000 0.752 152 L CB -0.198 41.781 42.059 -0.134 0.000 0.896 152 L HN 0.307 nan 8.230 nan 0.000 0.433 153 L N -0.961 120.115 121.223 -0.246 0.000 2.984 153 L HA 0.084 4.425 4.340 0.001 0.000 0.246 153 L C 1.625 178.393 176.870 -0.171 0.000 1.268 153 L CA -0.385 54.309 54.840 -0.243 0.000 1.054 153 L CB 0.829 42.699 42.059 -0.315 0.000 1.393 153 L HN -0.041 nan 8.230 nan 0.000 0.532 154 V N 0.296 120.100 119.914 -0.183 0.000 2.594 154 V HA -0.203 3.918 4.120 0.001 0.000 0.253 154 V C 1.962 177.998 176.094 -0.097 0.000 1.069 154 V CA 1.744 63.963 62.300 -0.135 0.000 1.082 154 V CB -0.014 31.709 31.823 -0.167 0.000 0.680 154 V HN 0.549 nan 8.190 nan 0.000 0.469 155 L N 0.580 121.744 121.223 -0.099 0.000 2.552 155 L HA 0.248 4.588 4.340 0.001 0.000 0.227 155 L C 1.836 178.674 176.870 -0.054 0.000 1.146 155 L CA 0.863 55.664 54.840 -0.065 0.000 0.858 155 L CB -0.826 41.200 42.059 -0.055 0.000 0.969 155 L HN 0.546 nan 8.230 nan 0.000 0.451 156 G N 0.124 108.886 108.800 -0.064 0.000 2.160 156 G HA2 -0.297 3.664 3.960 0.001 0.000 0.251 156 G HA3 -0.297 3.664 3.960 0.001 0.000 0.251 156 G C 0.217 175.097 174.900 -0.034 0.000 1.008 156 G CA -0.072 45.000 45.100 -0.046 0.000 0.724 156 G HN 0.440 nan 8.290 nan 0.000 0.514 157 Q N -0.454 119.324 119.800 -0.036 0.000 2.352 157 Q HA 0.266 4.607 4.340 0.001 0.000 0.260 157 Q C -1.022 175.001 176.000 0.039 0.000 0.976 157 Q CA -1.351 54.444 55.803 -0.012 0.000 0.881 157 Q CB 1.088 29.820 28.738 -0.010 0.000 1.235 157 Q HN 0.159 nan 8.270 nan 0.000 0.419 158 P HA -0.127 nan 4.420 nan 0.000 0.216 158 P C -0.489 177.021 177.300 0.349 0.000 1.150 158 P CA 1.318 64.451 63.100 0.055 0.000 0.837 158 P CB 0.388 31.920 31.700 -0.279 0.000 0.786 159 N N -1.043 117.825 118.700 0.279 0.000 2.361 159 N HA 0.180 4.921 4.740 0.001 0.000 0.302 159 N C 1.054 176.608 175.510 0.073 0.000 1.074 159 N CA -0.594 52.636 53.050 0.299 0.000 0.850 159 N CB 1.521 40.188 38.487 0.300 0.000 1.228 159 N HN -0.143 nan 8.380 nan 0.000 0.491 160 L N 0.483 121.653 121.223 -0.087 0.000 2.030 160 L HA -0.203 4.138 4.340 0.001 0.000 0.222 160 L C 0.568 177.023 176.870 -0.691 0.000 1.082 160 L CA 2.014 56.508 54.840 -0.577 0.000 0.785 160 L CB -0.287 41.145 42.059 -1.045 0.000 0.895 160 L HN 0.505 nan 8.230 nan 0.000 0.439 161 F N -1.002 118.979 119.950 0.051 0.000 2.855 161 F HA 0.441 4.969 4.527 0.001 0.000 0.317 161 F C 1.263 177.095 175.800 0.054 0.000 1.169 161 F CA 0.223 58.245 58.000 0.036 0.000 1.299 161 F CB 0.145 39.158 39.000 0.022 0.000 0.962 161 F HN 0.134 nan 8.300 nan 0.000 0.506 162 G N 0.300 109.185 108.800 0.141 0.000 5.259 162 G HA2 -0.264 3.696 3.960 0.001 0.000 0.288 162 G HA3 -0.264 3.696 3.960 0.001 0.000 0.288 162 G C 0.257 175.261 174.900 0.174 0.000 1.534 162 G CA -0.281 44.902 45.100 0.138 0.000 1.031 162 G HN 0.332 nan 8.290 nan 0.000 0.724 163 E N 0.403 120.720 120.200 0.195 0.000 2.366 163 E HA 0.381 4.732 4.350 0.001 0.000 0.266 163 E C 0.042 176.811 176.600 0.281 0.000 1.051 163 E CA -0.489 56.051 56.400 0.234 0.000 0.884 163 E CB 0.865 30.689 29.700 0.207 0.000 1.006 163 E HN 0.515 nan 8.360 nan 0.000 0.417 164 W N 4.413 125.801 121.300 0.148 0.000 2.231 164 W HA 0.100 4.760 4.660 0.000 0.000 0.341 164 W C -0.250 176.346 176.519 0.129 0.000 1.298 164 W CA -0.291 57.138 57.345 0.139 0.000 1.266 164 W CB 0.347 29.866 29.460 0.097 0.000 1.172 164 W HN 0.581 nan 8.180 nan 0.000 0.568 165 C N 5.432 124.037 119.300 -1.158 0.000 3.285 165 C HA 0.425 4.885 4.460 0.001 0.000 0.320 165 C C 0.965 174.820 174.990 -1.890 0.000 1.411 165 C CA -0.669 57.493 59.018 -1.427 0.000 1.429 165 C CB 0.632 28.098 27.740 -0.458 0.000 1.812 165 C HN 0.877 nan 8.230 nan 0.000 0.454 166 I N 2.088 121.888 120.570 -1.285 0.000 2.335 166 I HA -0.023 4.148 4.170 0.001 0.000 0.251 166 I C 2.388 178.345 176.117 -0.266 0.000 1.129 166 I CA 2.389 63.327 61.300 -0.604 0.000 1.402 166 I CB -0.583 37.175 38.000 -0.403 0.000 1.069 166 I HN 0.850 nan 8.210 nan 0.000 0.424 167 A N -0.520 122.169 122.820 -0.217 0.000 2.019 167 A HA -0.198 4.122 4.320 0.001 0.000 0.219 167 A C 2.024 179.658 177.584 0.082 0.000 1.164 167 A CA 1.792 53.850 52.037 0.035 0.000 0.644 167 A CB -0.732 18.368 19.000 0.166 0.000 0.805 167 A HN 0.493 nan 8.150 nan 0.000 0.449 168 D N -0.515 119.871 120.400 -0.023 0.000 2.117 168 D HA -0.102 4.539 4.640 0.001 0.000 0.197 168 D C 1.859 178.315 176.300 0.261 0.000 0.987 168 D CA 1.876 55.977 54.000 0.168 0.000 0.829 168 D CB -0.302 40.560 40.800 0.104 0.000 0.961 168 D HN 0.385 nan 8.370 nan 0.000 0.460 169 T N 1.279 116.001 114.554 0.280 0.000 2.737 169 T HA -0.122 4.229 4.350 0.001 0.000 0.265 169 T C 1.331 176.227 174.700 0.326 0.000 1.038 169 T CA 1.102 63.423 62.100 0.370 0.000 1.144 169 T CB -0.193 68.921 68.868 0.411 0.000 0.866 169 T HN 0.048 nan 8.240 nan 0.000 0.434 170 D N 0.961 121.508 120.400 0.244 0.000 2.117 170 D HA -0.038 4.603 4.640 0.001 0.000 0.197 170 D C 2.007 178.425 176.300 0.198 0.000 0.987 170 D CA 0.558 54.686 54.000 0.213 0.000 0.829 170 D CB -0.483 40.433 40.800 0.192 0.000 0.961 170 D HN 0.181 nan 8.370 nan 0.000 0.460 171 L N 0.803 122.167 121.223 0.235 0.000 2.056 171 L HA -0.014 4.327 4.340 0.001 0.000 0.207 171 L C 2.068 179.090 176.870 0.253 0.000 1.078 171 L CA 1.642 56.635 54.840 0.255 0.000 0.749 171 L CB -0.749 41.501 42.059 0.317 0.000 0.901 171 L HN -0.026 nan 8.230 nan 0.000 0.433 172 A N -0.219 122.769 122.820 0.280 0.000 1.933 172 A HA -0.049 4.272 4.320 0.001 0.000 0.218 172 A C 1.473 178.975 177.584 -0.138 0.000 1.175 172 A CA 0.986 53.095 52.037 0.121 0.000 0.628 172 A CB -0.851 18.210 19.000 0.101 0.000 0.814 172 A HN 0.391 nan 8.150 nan 0.000 0.444 176 N N 2.040 120.579 118.700 -0.270 0.000 2.453 176 N HA -0.004 4.737 4.740 0.001 0.000 0.183 176 N C 1.625 176.949 175.510 -0.311 0.000 1.041 176 N CA 0.939 53.740 53.050 -0.415 0.000 0.900 176 N CB -0.095 37.851 38.487 -0.901 0.000 0.961 176 N HN 0.352 nan 8.380 nan 0.000 0.443 177 R N 0.215 120.571 120.500 -0.240 0.000 2.127 177 R HA -0.052 4.289 4.340 0.001 0.000 0.238 177 R C 1.869 178.109 176.300 -0.100 0.000 1.134 177 R CA 0.932 56.928 56.100 -0.173 0.000 0.975 177 R CB -0.109 30.101 30.300 -0.150 0.000 0.865 177 R HN 0.231 nan 8.270 nan 0.000 0.447 178 L N -0.971 120.219 121.223 -0.057 0.000 2.189 178 L HA -0.036 4.305 4.340 0.001 0.000 0.199 178 L C 2.273 179.162 176.870 0.031 0.000 1.074 178 L CA 0.340 55.194 54.840 0.024 0.000 0.783 178 L CB -0.337 41.790 42.059 0.113 0.000 0.955 178 L HN -0.061 nan 8.230 nan 0.000 0.460 179 V N 0.575 120.475 119.914 -0.024 0.000 2.287 179 V HA -0.301 3.820 4.120 0.001 0.000 0.248 179 V C 2.309 178.365 176.094 -0.064 0.000 1.053 179 V CA 1.842 64.112 62.300 -0.051 0.000 1.027 179 V CB -0.423 31.342 31.823 -0.097 0.000 0.646 179 V HN 0.346 nan 8.190 nan 0.000 0.447 180 L N -0.872 120.283 121.223 -0.112 0.000 2.395 180 L HA -0.090 4.250 4.340 0.001 0.000 0.218 180 L C 2.428 179.269 176.870 -0.049 0.000 1.130 180 L CA 0.965 55.739 54.840 -0.109 0.000 0.826 180 L CB -0.675 41.273 42.059 -0.186 0.000 0.941 180 L HN 0.480 nan 8.230 nan 0.000 0.451 181 H N 0.423 119.434 119.070 -0.100 0.000 2.502 181 H HA -0.049 4.508 4.556 0.001 0.000 0.283 181 H C 1.511 176.811 175.328 -0.047 0.000 1.015 181 H CA 1.052 57.058 56.048 -0.071 0.000 1.298 181 H CB 0.583 30.306 29.762 -0.064 0.000 1.411 181 H HN 0.409 nan 8.280 nan 0.000 0.556 182 G N 1.163 109.957 108.800 -0.010 0.000 2.159 182 G HA2 -0.197 3.764 3.960 0.001 0.000 0.227 182 G HA3 -0.197 3.764 3.960 0.001 0.000 0.227 182 G C -0.217 174.710 174.900 0.045 0.000 0.986 182 G CA 0.203 45.290 45.100 -0.023 0.000 0.651 182 G HN 0.435 nan 8.290 nan 0.000 0.523 183 D N 0.652 121.121 120.400 0.116 0.000 2.368 183 D HA 0.358 4.999 4.640 0.001 0.000 0.240 183 D C 0.624 176.973 176.300 0.081 0.000 1.169 183 D CA 0.124 54.195 54.000 0.119 0.000 0.906 183 D CB 0.925 41.808 40.800 0.139 0.000 1.187 183 D HN 0.280 nan 8.370 nan 0.000 0.435 184 E N 0.661 120.910 120.200 0.082 0.000 2.324 184 E HA 0.253 4.604 4.350 0.001 0.000 0.271 184 E C -1.369 175.235 176.600 0.007 0.000 1.028 184 E CA -0.193 56.229 56.400 0.036 0.000 0.890 184 E CB 0.670 30.393 29.700 0.037 0.000 1.004 184 E HN 0.048 nan 8.360 nan 0.000 0.431 185 V N 6.889 126.718 119.914 -0.142 0.000 2.808 185 V HA 0.375 4.496 4.120 0.001 0.000 0.308 185 V C -2.256 173.596 176.094 -0.403 0.000 1.099 185 V CA -1.998 60.040 62.300 -0.437 0.000 0.920 185 V CB 2.009 33.685 31.823 -0.245 0.000 1.014 185 V HN 0.763 nan 8.190 nan 0.000 0.425 186 P HA 0.037 nan 4.420 nan 0.000 0.264 186 P C 0.883 178.069 177.300 -0.190 0.000 1.183 186 P CA 0.298 63.214 63.100 -0.307 0.000 0.763 186 P CB 0.702 32.216 31.700 -0.311 0.000 0.807 187 E N 3.385 123.517 120.200 -0.114 0.000 2.130 187 E HA -0.267 4.083 4.350 0.001 0.000 0.196 187 E C 1.442 178.018 176.600 -0.041 0.000 0.998 187 E CA 1.198 57.559 56.400 -0.066 0.000 0.806 187 E CB 0.086 29.759 29.700 -0.046 0.000 0.738 187 E HN 0.321 nan 8.360 nan 0.000 0.459 188 R N -0.060 120.415 120.500 -0.043 0.000 2.115 188 R HA -0.064 4.277 4.340 0.001 0.000 0.230 188 R C 2.544 178.860 176.300 0.027 0.000 1.111 188 R CA 0.777 56.870 56.100 -0.011 0.000 0.976 188 R CB -0.203 30.081 30.300 -0.026 0.000 0.870 188 R HN 0.321 nan 8.270 nan 0.000 0.445 189 L N 0.165 121.382 121.223 -0.011 0.000 2.131 189 L HA -0.086 4.255 4.340 0.001 0.000 0.206 189 L C 2.424 179.344 176.870 0.083 0.000 1.087 189 L CA 0.640 55.509 54.840 0.048 0.000 0.767 189 L CB -0.464 41.576 42.059 -0.032 0.000 0.917 189 L HN -0.050 nan 8.230 nan 0.000 0.441 190 V N 0.108 120.024 119.914 0.003 0.000 2.287 190 V HA -0.309 3.812 4.120 0.001 0.000 0.248 190 V C 2.171 178.296 176.094 0.052 0.000 1.053 190 V CA 2.003 64.306 62.300 0.005 0.000 1.027 190 V CB -0.494 31.313 31.823 -0.026 0.000 0.646 190 V HN 0.420 nan 8.190 nan 0.000 0.447 191 D N -1.171 119.270 120.400 0.069 0.000 2.084 191 D HA -0.201 4.440 4.640 0.001 0.000 0.194 191 D C 1.924 178.326 176.300 0.171 0.000 0.990 191 D CA 1.691 55.747 54.000 0.095 0.000 0.826 191 D CB -0.426 40.412 40.800 0.063 0.000 0.971 191 D HN 0.551 nan 8.370 nan 0.000 0.453 192 Y N 1.661 122.007 120.300 0.077 0.000 2.053 192 Y HA -0.295 4.255 4.550 0.000 0.000 0.277 192 Y C 2.263 178.276 175.900 0.187 0.000 1.159 192 Y CA 2.300 60.483 58.100 0.139 0.000 1.125 192 Y CB -0.570 37.941 38.460 0.085 0.000 0.969 192 Y HN -0.037 nan 8.280 nan 0.000 0.492 193 A N -1.069 121.799 122.820 0.080 0.000 1.969 193 A HA -0.135 4.186 4.320 0.001 0.000 0.218 193 A C 2.196 179.756 177.584 -0.039 0.000 1.169 193 A CA 2.082 54.080 52.037 -0.065 0.000 0.635 193 A CB -1.214 17.765 19.000 -0.034 0.000 0.810 193 A HN 0.550 nan 8.150 nan 0.000 0.445 194 T N -0.796 113.779 114.554 0.035 0.000 2.812 194 T HA -0.082 4.269 4.350 0.001 0.000 0.264 194 T C 1.617 176.415 174.700 0.163 0.000 1.042 194 T CA 1.399 63.555 62.100 0.093 0.000 1.140 194 T CB -0.374 68.542 68.868 0.081 0.000 0.870 194 T HN 0.489 nan 8.240 nan 0.000 0.445 195 F N 2.424 122.381 119.950 0.012 0.000 2.134 195 F HA -0.120 4.409 4.527 0.003 0.000 0.299 195 F C 2.407 178.220 175.800 0.021 0.000 1.097 195 F CA 1.214 59.222 58.000 0.013 0.000 1.264 195 F CB -0.443 38.554 39.000 -0.004 0.000 1.001 195 F HN -0.024 nan 8.300 nan 0.000 0.479 196 Q N -0.480 119.223 119.800 -0.161 0.000 2.170 196 Q HA -0.259 4.082 4.340 0.001 0.000 0.203 196 Q C 2.279 178.309 176.000 0.049 0.000 0.976 196 Q CA 1.530 57.228 55.803 -0.175 0.000 0.858 196 Q CB -1.096 27.565 28.738 -0.129 0.000 0.907 196 Q HN 0.684 nan 8.270 nan 0.000 0.433 197 W N 0.827 122.023 121.300 -0.173 0.000 2.595 197 W HA -0.095 4.565 4.660 0.000 0.000 0.257 197 W C 1.197 177.654 176.519 -0.103 0.000 1.267 197 W CA 0.369 57.656 57.345 -0.096 0.000 1.300 197 W CB 0.529 29.953 29.460 -0.059 0.000 1.120 197 W HN 0.208 nan 8.180 nan 0.000 0.618 198 Q N 0.241 120.006 119.800 -0.059 0.000 2.451 198 Q HA -0.027 4.314 4.340 0.001 0.000 0.206 198 Q C 0.659 176.522 176.000 -0.229 0.000 0.947 198 Q CA 0.442 56.166 55.803 -0.132 0.000 0.937 198 Q CB -0.340 28.344 28.738 -0.090 0.000 1.025 198 Q HN 0.104 nan 8.270 nan 0.000 0.511 199 R N 0.534 120.849 120.500 -0.309 0.000 2.537 199 R HA -0.008 4.333 4.340 0.001 0.000 0.281 199 R C 1.195 177.350 176.300 -0.241 0.000 0.988 199 R CA 0.601 56.504 56.100 -0.327 0.000 1.077 199 R CB 0.353 30.443 30.300 -0.350 0.000 0.932 199 R HN 0.110 nan 8.270 nan 0.000 0.409 200 A N 3.158 125.854 122.820 -0.207 0.000 1.917 200 A HA -0.244 4.077 4.320 0.001 0.000 0.219 200 A C 2.075 179.613 177.584 -0.076 0.000 1.182 200 A CA 2.077 54.036 52.037 -0.130 0.000 0.633 200 A CB -0.925 18.006 19.000 -0.116 0.000 0.819 200 A HN 0.934 nan 8.150 nan 0.000 0.448 201 S N -0.457 115.183 115.700 -0.101 0.000 2.382 201 S HA -0.131 4.340 4.470 0.001 0.000 0.228 201 S C 1.735 176.444 174.600 0.181 0.000 1.027 201 S CA 1.505 59.729 58.200 0.040 0.000 0.991 201 S CB -0.941 62.218 63.200 -0.069 0.000 0.823 201 S HN 0.269 nan 8.310 nan 0.000 0.469 202 V N 1.951 121.835 119.914 -0.050 0.000 2.379 202 V HA -0.112 4.009 4.120 0.001 0.000 0.245 202 V C 3.020 179.010 176.094 -0.173 0.000 1.044 202 V CA 1.659 63.845 62.300 -0.191 0.000 1.036 202 V CB -0.788 30.719 31.823 -0.526 0.000 0.664 202 V HN 0.448 nan 8.190 nan 0.000 0.453 203 Q N 0.050 119.754 119.800 -0.161 0.000 2.135 203 Q HA -0.193 4.148 4.340 0.001 0.000 0.204 203 Q C 2.400 178.377 176.000 -0.039 0.000 0.981 203 Q CA 1.547 57.283 55.803 -0.112 0.000 0.856 203 Q CB -0.361 28.321 28.738 -0.094 0.000 0.902 203 Q HN 0.602 nan 8.270 nan 0.000 0.425 204 R N -0.749 119.791 120.500 0.066 0.000 2.115 204 R HA -0.093 4.248 4.340 0.001 0.000 0.230 204 R C 2.105 178.408 176.300 0.005 0.000 1.111 204 R CA 0.962 57.156 56.100 0.156 0.000 0.976 204 R CB -0.296 30.230 30.300 0.377 0.000 0.870 204 R HN 0.165 nan 8.270 nan 0.000 0.445 205 F N 1.352 121.105 119.950 -0.327 0.000 2.163 205 F HA -0.075 4.453 4.527 0.001 0.000 0.297 205 F C 1.975 177.437 175.800 -0.564 0.000 1.094 205 F CA 1.138 58.572 58.000 -0.944 0.000 1.290 205 F CB -0.138 38.258 39.000 -1.007 0.000 1.017 205 F HN -0.151 nan 8.300 nan 0.000 0.483 206 I N 0.313 120.768 120.570 -0.191 0.000 2.194 206 I HA -0.365 3.806 4.170 0.001 0.000 0.246 206 I C 2.629 178.624 176.117 -0.204 0.000 1.093 206 I CA 1.315 62.561 61.300 -0.090 0.000 1.355 206 I CB -0.891 37.137 38.000 0.048 0.000 1.046 206 I HN 0.223 nan 8.210 nan 0.000 0.413 207 A N 0.740 123.427 122.820 -0.222 0.000 2.024 207 A HA -0.170 4.151 4.320 0.001 0.000 0.220 207 A C 2.278 179.667 177.584 -0.324 0.000 1.164 207 A CA 1.354 53.268 52.037 -0.204 0.000 0.643 207 A CB -0.807 18.102 19.000 -0.152 0.000 0.806 207 A HN 0.433 nan 8.150 nan 0.000 0.451 208 L N 0.087 120.958 121.223 -0.587 0.000 2.083 208 L HA -0.178 4.163 4.340 0.001 0.000 0.209 208 L C 2.728 179.249 176.870 -0.581 0.000 1.083 208 L CA 1.741 56.065 54.840 -0.860 0.000 0.752 208 L CB -0.403 40.664 42.059 -1.653 0.000 0.899 208 L HN 0.619 nan 8.230 nan 0.000 0.433 209 S N -1.338 114.147 115.700 -0.359 0.000 2.511 209 S HA 0.201 4.672 4.470 0.001 0.000 0.214 209 S C 1.956 176.580 174.600 0.040 0.000 0.997 209 S CA 0.222 58.402 58.200 -0.033 0.000 0.908 209 S CB 0.370 63.671 63.200 0.168 0.000 0.803 209 S HN 0.237 nan 8.310 nan 0.000 0.504 210 A N 1.679 124.486 122.820 -0.023 0.000 1.930 210 A HA 0.453 4.773 4.320 0.001 0.000 0.217 210 A C 1.297 178.882 177.584 0.002 0.000 1.175 210 A CA 1.627 53.673 52.037 0.015 0.000 0.627 210 A CB -0.703 18.292 19.000 -0.009 0.000 0.815 210 A HN 0.970 nan 8.150 nan 0.000 0.443 211 K N 0.000 120.375 120.400 -0.041 0.000 2.780 211 K HA 0.000 4.321 4.320 0.001 0.000 0.191 211 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 211 K CB 0.000 nan 32.500 nan 0.000 1.064 211 K HN 0.000 nan 8.250 nan 0.000 0.543