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 3bvg_1_A DATA FIRST_RESID 1 DATA SEQUENCE ESQPDPMPDD LHKSSEFTGT MGNMKYLYDD HYVSATKVKS VDKFLAHDLI DATA SEQUENCE YNISDKKLKN YDKVKTELLN EDLAKKYKDE VVDVYGSNYY VNcYFXXXXX DATA SEQUENCE XXXXXXGKTc MYGGITKHEG NHFDNGNLQN VLVRVYENKR NTISFEVQTD DATA SEQUENCE KKSVTAQELD IKARNFLINK KNLYEFNSSP YETGYIKFIE NNGNTFWYDM DATA SEQUENCE MPAPGDKFDQ SKYLMMYNDN KTVDSKSVKI EVHLTTKNG 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.620 176.600 0.033 0.000 1.382 1 E CA 0.000 56.412 56.400 0.021 0.000 0.976 1 E CB 0.000 29.709 29.700 0.016 0.000 0.812 2 S N 0.952 116.683 115.700 0.052 0.000 2.579 2 S HA 0.026 4.496 4.470 0.001 0.000 0.275 2 S C -0.143 174.503 174.600 0.077 0.000 1.345 2 S CA -0.561 57.688 58.200 0.082 0.000 1.031 2 S CB 0.785 64.040 63.200 0.091 0.000 0.892 2 S HN 0.527 nan 8.310 nan 0.000 0.529 3 Q N 2.753 122.613 119.800 0.100 0.000 2.289 3 Q HA 0.123 4.463 4.340 0.001 0.000 0.273 3 Q C -2.261 173.847 176.000 0.181 0.000 1.029 3 Q CA -1.541 54.316 55.803 0.091 0.000 0.896 3 Q CB 0.318 29.063 28.738 0.011 0.000 1.182 3 Q HN 0.283 nan 8.270 nan 0.000 0.385 4 P HA 0.020 nan 4.420 nan 0.000 0.268 4 P C -0.876 176.588 177.300 0.273 0.000 1.205 4 P CA -0.140 63.053 63.100 0.155 0.000 0.771 4 P CB 0.574 32.330 31.700 0.094 0.000 0.858 5 D N 2.789 123.223 120.400 0.058 0.000 2.390 5 D HA 0.095 4.736 4.640 0.001 0.000 0.236 5 D C -1.958 174.072 176.300 -0.451 0.000 1.189 5 D CA -0.785 53.053 54.000 -0.270 0.000 0.887 5 D CB -0.875 39.739 40.800 -0.309 0.000 1.198 5 D HN 0.253 nan 8.370 nan 0.000 0.444 6 P HA 0.029 nan 4.420 nan 0.000 0.264 6 P C -0.271 176.755 177.300 -0.457 0.000 1.193 6 P CA 0.026 62.538 63.100 -0.980 0.000 0.763 6 P CB 0.389 31.154 31.700 -1.559 0.000 0.810 7 M N 6.626 126.090 119.600 -0.226 0.000 2.228 7 M HA 0.184 4.664 4.480 0.001 0.000 0.326 7 M C -0.960 175.256 176.300 -0.139 0.000 1.122 7 M CA -1.643 53.573 55.300 -0.139 0.000 1.161 7 M CB 0.011 32.578 32.600 -0.055 0.000 1.437 7 M HN 0.293 nan 8.290 nan 0.000 0.465 8 P HA -0.230 nan 4.420 nan 0.000 0.216 8 P C 0.275 177.556 177.300 -0.032 0.000 1.157 8 P CA 1.802 64.866 63.100 -0.060 0.000 0.880 8 P CB -0.295 31.385 31.700 -0.033 0.000 0.791 9 D N -1.379 119.014 120.400 -0.012 0.000 2.349 9 D HA -0.081 4.559 4.640 0.001 0.000 0.224 9 D C 1.083 177.401 176.300 0.030 0.000 1.029 9 D CA 0.267 54.279 54.000 0.020 0.000 0.879 9 D CB -0.861 39.957 40.800 0.030 0.000 0.906 9 D HN 0.069 nan 8.370 nan 0.000 0.528 10 D N 0.323 120.723 120.400 0.000 0.000 2.224 10 D HA 0.029 4.670 4.640 0.001 0.000 0.205 10 D C 0.640 176.947 176.300 0.010 0.000 0.965 10 D CA 0.412 54.436 54.000 0.039 0.000 0.852 10 D CB 0.428 41.267 40.800 0.064 0.000 0.947 10 D HN 0.318 nan 8.370 nan 0.000 0.494 11 L N 1.163 122.368 121.223 -0.030 0.000 2.275 11 L HA 0.234 4.575 4.340 0.001 0.000 0.288 11 L C 0.229 177.139 176.870 0.067 0.000 1.046 11 L CA -0.525 54.300 54.840 -0.025 0.000 0.805 11 L CB 1.005 43.049 42.059 -0.024 0.000 1.193 11 L HN -0.040 nan 8.230 nan 0.000 0.426 12 H N 2.534 121.700 119.070 0.160 0.000 2.897 12 H HA 0.104 4.660 4.556 0.001 0.000 0.347 12 H C -0.509 174.895 175.328 0.127 0.000 1.068 12 H CA -0.035 56.097 56.048 0.140 0.000 1.426 12 H CB 0.652 30.502 29.762 0.146 0.000 1.410 12 H HN 0.402 nan 8.280 nan 0.000 0.597 13 K N 1.354 121.907 120.400 0.255 0.000 2.235 13 K HA 0.098 4.419 4.320 0.001 0.000 0.266 13 K C 0.790 177.497 176.600 0.179 0.000 0.980 13 K CA -0.357 56.040 56.287 0.183 0.000 0.849 13 K CB 1.666 34.250 32.500 0.142 0.000 1.098 13 K HN 0.672 nan 8.250 nan 0.000 0.445 14 S N 0.715 116.517 115.700 0.171 0.000 2.402 14 S HA -0.201 4.270 4.470 0.001 0.000 0.229 14 S C 1.881 176.586 174.600 0.174 0.000 1.021 14 S CA 1.439 59.749 58.200 0.183 0.000 0.974 14 S CB -0.370 62.933 63.200 0.173 0.000 0.800 14 S HN 0.640 nan 8.310 nan 0.000 0.484 15 S N 2.001 117.778 115.700 0.128 0.000 2.440 15 S HA -0.114 4.356 4.470 0.001 0.000 0.238 15 S C 1.446 176.101 174.600 0.090 0.000 1.010 15 S CA 1.121 59.377 58.200 0.093 0.000 0.972 15 S CB -0.607 62.637 63.200 0.072 0.000 0.774 15 S HN 0.731 nan 8.310 nan 0.000 0.501 16 E N -0.204 120.068 120.200 0.120 0.000 2.479 16 E HA 0.233 4.584 4.350 0.001 0.000 0.193 16 E C -0.567 176.123 176.600 0.150 0.000 1.049 16 E CA -0.293 56.173 56.400 0.110 0.000 0.870 16 E CB 0.155 29.922 29.700 0.111 0.000 0.944 16 E HN 0.624 nan 8.360 nan 0.000 0.492 17 F N 1.695 121.648 119.950 0.005 0.000 2.388 17 F HA 0.169 4.696 4.527 0.001 0.000 0.358 17 F C 0.647 176.433 175.800 -0.022 0.000 1.122 17 F CA -0.544 57.446 58.000 -0.017 0.000 1.056 17 F CB 1.177 40.151 39.000 -0.043 0.000 1.155 17 F HN -0.229 nan 8.300 nan 0.000 0.461 18 T N 1.851 116.099 114.554 -0.509 0.000 3.228 18 T HA 0.461 4.812 4.350 0.001 0.000 0.278 18 T C 0.686 174.980 174.700 -0.678 0.000 1.014 18 T CA -0.013 61.813 62.100 -0.457 0.000 0.904 18 T CB -0.367 68.376 68.868 -0.208 0.000 1.110 18 T HN 0.640 nan 8.240 nan 0.000 0.541 19 G N 0.678 108.600 108.800 -1.462 0.000 2.574 19 G HA2 0.509 4.470 3.960 0.001 0.000 0.248 19 G HA3 0.509 4.470 3.960 0.001 0.000 0.248 19 G C -0.727 173.645 174.900 -0.879 0.000 1.422 19 G CA -0.608 43.851 45.100 -1.068 0.000 1.051 19 G HN 0.284 nan 8.290 nan 0.000 0.560 20 T N 1.014 115.384 114.554 -0.307 0.000 2.743 20 T HA 0.186 4.536 4.350 0.001 0.000 0.292 20 T C 1.212 175.884 174.700 -0.046 0.000 0.972 20 T CA -0.272 61.664 62.100 -0.273 0.000 0.967 20 T CB 1.300 69.938 68.868 -0.383 0.000 0.926 20 T HN 0.370 nan 8.240 nan 0.000 0.459 21 M N 3.737 123.302 119.600 -0.058 0.000 2.374 21 M HA 0.113 4.594 4.480 0.001 0.000 0.264 21 M C 2.193 178.371 176.300 -0.203 0.000 1.067 21 M CA 1.405 56.686 55.300 -0.033 0.000 1.103 21 M CB -0.752 31.873 32.600 0.041 0.000 1.402 21 M HN 0.713 nan 8.290 nan 0.000 0.444 22 G N 0.381 109.000 108.800 -0.302 0.000 2.485 22 G HA2 -0.271 3.690 3.960 0.001 0.000 0.221 22 G HA3 -0.271 3.690 3.960 0.001 0.000 0.221 22 G C 1.346 176.214 174.900 -0.053 0.000 1.115 22 G CA 1.246 46.253 45.100 -0.155 0.000 0.751 22 G HN 0.610 nan 8.290 nan 0.000 0.567 23 N N -0.222 118.417 118.700 -0.103 0.000 2.409 23 N HA -0.037 4.703 4.740 0.001 0.000 0.179 23 N C 1.996 177.507 175.510 0.003 0.000 1.032 23 N CA 1.087 54.166 53.050 0.049 0.000 0.898 23 N CB -0.081 38.552 38.487 0.244 0.000 0.971 23 N HN 0.362 nan 8.380 nan 0.000 0.441 24 M N 1.687 121.015 119.600 -0.453 0.000 2.216 24 M HA 0.016 4.496 4.480 0.001 0.000 0.264 24 M C 2.068 178.173 176.300 -0.325 0.000 1.080 24 M CA 1.400 56.297 55.300 -0.671 0.000 1.153 24 M CB -0.169 31.643 32.600 -1.315 0.000 1.356 24 M HN -0.160 nan 8.290 nan 0.000 0.432 25 K N -1.026 119.244 120.400 -0.216 0.000 2.044 25 K HA -0.278 4.043 4.320 0.001 0.000 0.210 25 K C 2.149 178.863 176.600 0.190 0.000 1.049 25 K CA 2.149 58.512 56.287 0.126 0.000 0.927 25 K CB -0.720 31.898 32.500 0.197 0.000 0.713 25 K HN 0.478 nan 8.250 nan 0.000 0.443 26 Y N 1.550 121.856 120.300 0.011 0.000 2.151 26 Y HA -0.239 4.311 4.550 0.001 0.000 0.284 26 Y C 1.638 177.379 175.900 -0.264 0.000 1.166 26 Y CA 1.794 59.861 58.100 -0.055 0.000 1.163 26 Y CB -0.238 38.193 38.460 -0.047 0.000 0.974 26 Y HN 0.064 nan 8.280 nan 0.000 0.511 27 L N -1.284 119.770 121.223 -0.282 0.000 2.265 27 L HA -0.228 4.113 4.340 0.001 0.000 0.215 27 L C 1.107 177.670 176.870 -0.512 0.000 1.117 27 L CA 1.390 55.909 54.840 -0.535 0.000 0.782 27 L CB -0.443 41.421 42.059 -0.325 0.000 0.914 27 L HN 0.329 nan 8.230 nan 0.000 0.441 28 Y N -2.829 117.538 120.300 0.112 0.000 2.471 28 Y HA 0.172 4.723 4.550 0.001 0.000 0.249 28 Y C 0.540 176.591 175.900 0.251 0.000 1.116 28 Y CA -1.072 57.184 58.100 0.260 0.000 1.240 28 Y CB 0.425 39.094 38.460 0.347 0.000 1.251 28 Y HN -0.073 nan 8.280 nan 0.000 0.527 29 D N 1.655 122.231 120.400 0.294 0.000 2.393 29 D HA 0.086 4.727 4.640 0.001 0.000 0.232 29 D C -0.333 176.102 176.300 0.225 0.000 1.192 29 D CA 0.147 54.297 54.000 0.250 0.000 0.882 29 D CB 0.039 40.965 40.800 0.211 0.000 1.038 29 D HN 0.182 nan 8.370 nan 0.000 0.499 30 D N 2.944 123.500 120.400 0.259 0.000 2.740 30 D HA -0.306 4.335 4.640 0.001 0.000 0.231 30 D C -1.388 175.012 176.300 0.167 0.000 1.194 30 D CA 1.056 55.198 54.000 0.237 0.000 0.673 30 D CB -1.394 39.502 40.800 0.159 0.000 0.995 30 D HN 0.613 nan 8.370 nan 0.000 0.411 31 H N 0.921 120.057 119.070 0.110 0.000 3.108 31 H HA 0.546 5.103 4.556 0.001 0.000 0.329 31 H C -1.208 174.166 175.328 0.078 0.000 0.978 31 H CA -0.609 55.402 56.048 -0.061 0.000 1.413 31 H CB 0.522 30.164 29.762 -0.200 0.000 1.670 31 H HN 0.182 nan 8.280 nan 0.000 0.512 32 Y N 1.423 121.484 120.300 -0.397 0.000 2.620 32 Y HA 0.489 5.039 4.550 0.001 0.000 0.331 32 Y C -2.163 173.489 175.900 -0.414 0.000 1.173 32 Y CA -1.359 56.497 58.100 -0.407 0.000 1.076 32 Y CB 0.113 38.286 38.460 -0.479 0.000 1.336 32 Y HN 0.280 nan 8.280 nan 0.000 0.459 33 V N 2.167 121.925 119.914 -0.259 0.000 2.509 33 V HA 0.678 4.799 4.120 0.001 0.000 0.284 33 V C -0.317 175.660 176.094 -0.195 0.000 1.047 33 V CA -0.219 61.960 62.300 -0.202 0.000 0.952 33 V CB 1.436 33.110 31.823 -0.247 0.000 0.988 33 V HN 0.785 nan 8.190 nan 0.000 0.469 34 S N 2.942 118.600 115.700 -0.069 0.000 2.677 34 S HA 0.843 5.313 4.470 0.001 0.000 0.283 34 S C -0.683 173.923 174.600 0.011 0.000 1.159 34 S CA 0.078 58.263 58.200 -0.025 0.000 1.001 34 S CB 1.277 64.568 63.200 0.151 0.000 1.032 34 S HN 1.198 nan 8.310 nan 0.000 0.487 35 A N 3.040 125.854 122.820 -0.011 0.000 2.556 35 A HA 0.895 5.216 4.320 0.001 0.000 0.294 35 A C -0.750 176.823 177.584 -0.019 0.000 1.091 35 A CA -0.647 51.378 52.037 -0.019 0.000 0.704 35 A CB 2.068 21.034 19.000 -0.057 0.000 1.300 35 A HN 0.588 nan 8.150 nan 0.000 0.406 36 T N 1.248 115.790 114.554 -0.020 0.000 2.921 36 T HA 0.507 4.857 4.350 0.001 0.000 0.297 36 T C -0.950 173.703 174.700 -0.078 0.000 1.013 36 T CA -0.402 61.685 62.100 -0.022 0.000 0.990 36 T CB 0.771 69.638 68.868 -0.002 0.000 1.023 36 T HN 0.744 nan 8.240 nan 0.000 0.447 37 K N 0.900 121.222 120.400 -0.129 0.000 3.419 37 K HA -0.122 4.198 4.320 0.001 0.000 0.272 37 K C -0.027 176.537 176.600 -0.060 0.000 0.973 37 K CA 0.293 56.466 56.287 -0.191 0.000 0.749 37 K CB -1.862 30.410 32.500 -0.380 0.000 1.403 37 K HN 0.465 nan 8.250 nan 0.000 0.456 38 V N -2.570 117.341 119.914 -0.006 0.000 3.019 38 V HA 0.704 4.824 4.120 0.001 0.000 0.317 38 V C -0.082 176.135 176.094 0.204 0.000 1.094 38 V CA -0.905 61.445 62.300 0.083 0.000 1.000 38 V CB 2.392 34.257 31.823 0.071 0.000 1.060 38 V HN 0.329 nan 8.190 nan 0.000 0.443 39 K N 1.761 122.324 120.400 0.271 0.000 2.443 39 K HA 0.551 4.871 4.320 0.001 0.000 0.252 39 K C -0.064 176.609 176.600 0.122 0.000 0.933 39 K CA -0.219 56.219 56.287 0.250 0.000 0.792 39 K CB 2.183 34.756 32.500 0.120 0.000 1.185 39 K HN 1.178 nan 8.250 nan 0.000 0.425 40 S N 1.457 117.067 115.700 -0.151 0.000 2.563 40 S HA 0.021 4.491 4.470 0.001 0.000 0.284 40 S C 1.073 175.504 174.600 -0.281 0.000 1.331 40 S CA -0.283 57.488 58.200 -0.715 0.000 1.047 40 S CB 0.916 63.678 63.200 -0.731 0.000 0.859 40 S HN 0.506 nan 8.310 nan 0.000 0.514 41 V N -2.244 117.519 119.914 -0.252 0.000 3.621 41 V HA 0.422 4.542 4.120 0.001 0.000 0.263 41 V C 0.279 176.323 176.094 -0.083 0.000 1.272 41 V CA 0.516 62.755 62.300 -0.102 0.000 1.080 41 V CB -0.661 31.141 31.823 -0.034 0.000 0.816 41 V HN 0.877 nan 8.190 nan 0.000 0.451 42 D N -0.722 119.605 120.400 -0.122 0.000 2.738 42 D HA 0.449 5.090 4.640 0.001 0.000 0.308 42 D C -1.653 174.600 176.300 -0.077 0.000 1.311 42 D CA -0.488 53.476 54.000 -0.060 0.000 0.799 42 D CB 1.932 42.731 40.800 -0.001 0.000 1.332 42 D HN 0.243 nan 8.370 nan 0.000 0.441 43 K N 0.388 120.781 120.400 -0.012 0.000 2.532 43 K HA 0.371 4.691 4.320 0.001 0.000 0.265 43 K C -0.539 176.136 176.600 0.126 0.000 0.948 43 K CA -0.674 55.621 56.287 0.013 0.000 0.842 43 K CB 2.346 34.844 32.500 -0.003 0.000 1.392 43 K HN 0.252 nan 8.250 nan 0.000 0.436 44 F N 1.749 121.670 119.950 -0.048 0.000 2.453 44 F HA 0.384 4.912 4.527 0.001 0.000 0.239 44 F C 0.064 175.865 175.800 0.002 0.000 1.013 44 F CA 0.079 58.075 58.000 -0.006 0.000 1.025 44 F CB -0.058 38.939 39.000 -0.004 0.000 1.214 44 F HN 0.336 nan 8.300 nan 0.000 0.681 45 L N 0.739 121.775 121.223 -0.312 0.000 2.475 45 L HA 0.316 4.656 4.340 0.001 0.000 0.253 45 L C 1.741 178.530 176.870 -0.136 0.000 1.198 45 L CA -0.028 54.620 54.840 -0.320 0.000 0.814 45 L CB 0.079 41.963 42.059 -0.292 0.000 1.134 45 L HN 0.375 nan 8.230 nan 0.000 0.478 46 A N -0.083 122.609 122.820 -0.213 0.000 2.019 46 A HA -0.179 4.141 4.320 0.001 0.000 0.219 46 A C 1.589 179.173 177.584 -0.000 0.000 1.164 46 A CA 1.610 53.575 52.037 -0.119 0.000 0.644 46 A CB -0.869 18.042 19.000 -0.148 0.000 0.805 46 A HN 0.924 nan 8.150 nan 0.000 0.449 47 H N -0.449 118.603 119.070 -0.031 0.000 2.520 47 H HA 0.382 4.939 4.556 0.001 0.000 0.284 47 H C -0.632 174.702 175.328 0.009 0.000 1.037 47 H CA -0.969 55.079 56.048 0.000 0.000 1.168 47 H CB -0.960 28.811 29.762 0.016 0.000 1.497 47 H HN 0.558 nan 8.280 nan 0.000 0.547 48 D N 0.169 120.711 120.400 0.237 0.000 2.374 48 D HA 0.527 5.168 4.640 0.001 0.000 0.239 48 D C -0.666 175.641 176.300 0.010 0.000 0.991 48 D CA -0.899 53.145 54.000 0.073 0.000 0.960 48 D CB 1.805 42.633 40.800 0.046 0.000 1.284 48 D HN 0.153 nan 8.370 nan 0.000 0.512 49 L N 0.277 121.474 121.223 -0.043 0.000 2.408 49 L HA 0.517 4.857 4.340 0.001 0.000 0.268 49 L C -0.729 176.011 176.870 -0.217 0.000 0.986 49 L CA -1.013 53.744 54.840 -0.138 0.000 0.820 49 L CB 1.897 43.895 42.059 -0.101 0.000 1.303 49 L HN 0.391 nan 8.230 nan 0.000 0.411 50 I N 2.123 122.505 120.570 -0.313 0.000 2.412 50 I HA 0.423 4.593 4.170 0.001 0.000 0.296 50 I C -1.060 174.847 176.117 -0.350 0.000 0.987 50 I CA -0.455 60.690 61.300 -0.259 0.000 1.180 50 I CB 1.456 39.353 38.000 -0.170 0.000 1.340 50 I HN 0.375 nan 8.210 nan 0.000 0.455 51 Y N 3.317 123.595 120.300 -0.037 0.000 2.536 51 Y HA 0.372 4.923 4.550 0.001 0.000 0.347 51 Y C 0.057 175.979 175.900 0.036 0.000 1.000 51 Y CA -1.044 57.055 58.100 -0.002 0.000 1.051 51 Y CB 1.469 39.917 38.460 -0.020 0.000 1.259 51 Y HN 0.409 nan 8.280 nan 0.000 0.468 52 N N 3.445 122.270 118.700 0.207 0.000 2.555 52 N HA 0.338 5.078 4.740 0.001 0.000 0.244 52 N C -1.226 174.377 175.510 0.155 0.000 1.114 52 N CA 0.227 53.370 53.050 0.155 0.000 0.963 52 N CB 0.063 38.614 38.487 0.107 0.000 1.276 52 N HN 0.504 nan 8.380 nan 0.000 0.510 53 I N 0.691 121.368 120.570 0.178 0.000 2.478 53 I HA 0.210 4.381 4.170 0.001 0.000 0.287 53 I C -0.166 176.102 176.117 0.251 0.000 1.042 53 I CA -0.518 60.885 61.300 0.173 0.000 1.067 53 I CB 1.757 39.845 38.000 0.146 0.000 1.233 53 I HN 0.060 nan 8.210 nan 0.000 0.431 54 S N 4.279 120.046 115.700 0.111 0.000 2.475 54 S HA 0.241 4.712 4.470 0.001 0.000 0.298 54 S C -0.612 173.861 174.600 -0.212 0.000 1.119 54 S CA -0.756 57.410 58.200 -0.057 0.000 1.085 54 S CB 1.126 64.281 63.200 -0.075 0.000 1.028 54 S HN 0.695 nan 8.310 nan 0.000 0.489 55 D N 2.319 122.278 120.400 -0.736 0.000 2.389 55 D HA 0.089 4.730 4.640 0.001 0.000 0.247 55 D C 0.728 176.845 176.300 -0.305 0.000 1.128 55 D CA -0.248 53.422 54.000 -0.550 0.000 0.884 55 D CB 0.902 41.220 40.800 -0.804 0.000 1.194 55 D HN 0.432 nan 8.370 nan 0.000 0.441 56 K N 2.799 123.092 120.400 -0.178 0.000 1.975 56 K HA -0.203 4.117 4.320 0.001 0.000 0.217 56 K C 1.336 177.862 176.600 -0.123 0.000 1.037 56 K CA 0.934 57.150 56.287 -0.118 0.000 0.971 56 K CB 0.019 32.478 32.500 -0.069 0.000 0.749 56 K HN 0.280 nan 8.250 nan 0.000 0.444 57 K N 0.755 121.089 120.400 -0.109 0.000 2.384 57 K HA -0.228 4.092 4.320 0.001 0.000 0.230 57 K C 1.836 178.383 176.600 -0.088 0.000 0.752 57 K CA 2.492 58.727 56.287 -0.087 0.000 0.942 57 K CB -0.816 31.631 32.500 -0.088 0.000 0.457 57 K HN 0.233 nan 8.250 nan 0.000 0.903 58 L N 0.392 121.560 121.223 -0.091 0.000 2.610 58 L HA 0.072 4.413 4.340 0.001 0.000 0.232 58 L C 0.212 177.024 176.870 -0.096 0.000 1.149 58 L CA -0.068 54.730 54.840 -0.070 0.000 0.872 58 L CB -0.404 41.635 42.059 -0.033 0.000 0.992 58 L HN 0.349 nan 8.230 nan 0.000 0.447 59 K N 1.482 121.790 120.400 -0.153 0.000 3.689 59 K HA -0.214 4.107 4.320 0.001 0.000 0.276 59 K C 0.303 176.806 176.600 -0.161 0.000 0.932 59 K CA 0.328 56.509 56.287 -0.177 0.000 0.758 59 K CB -1.317 31.114 32.500 -0.115 0.000 1.500 59 K HN 0.275 nan 8.250 nan 0.000 0.448 60 N N 0.042 118.613 118.700 -0.216 0.000 2.294 60 N HA 0.124 4.865 4.740 0.001 0.000 0.186 60 N C -0.256 175.317 175.510 0.104 0.000 1.107 60 N CA 0.853 53.877 53.050 -0.045 0.000 0.884 60 N CB 0.260 38.798 38.487 0.085 0.000 1.030 60 N HN 0.607 nan 8.380 nan 0.000 0.482 61 Y N -1.905 118.431 120.300 0.061 0.000 2.656 61 Y HA 0.465 5.015 4.550 0.001 0.000 0.334 61 Y C -0.699 175.215 175.900 0.023 0.000 1.179 61 Y CA -1.262 56.871 58.100 0.055 0.000 1.050 61 Y CB 0.629 39.141 38.460 0.087 0.000 1.308 61 Y HN -0.204 nan 8.280 nan 0.000 0.456 62 D N -0.994 119.563 120.400 0.263 0.000 2.490 62 D HA 0.154 4.795 4.640 0.001 0.000 0.246 62 D C -0.588 175.845 176.300 0.221 0.000 1.196 62 D CA -0.101 54.009 54.000 0.184 0.000 0.812 62 D CB 0.675 41.517 40.800 0.070 0.000 1.191 62 D HN 0.496 nan 8.370 nan 0.000 0.531 63 K N 0.850 121.395 120.400 0.242 0.000 2.259 63 K HA 0.655 4.975 4.320 0.001 0.000 0.252 63 K C -1.062 175.689 176.600 0.251 0.000 0.936 63 K CA -0.877 55.560 56.287 0.251 0.000 0.810 63 K CB 3.512 36.188 32.500 0.294 0.000 1.143 63 K HN -0.183 nan 8.250 nan 0.000 0.427 64 V N 2.453 122.467 119.914 0.167 0.000 2.531 64 V HA 0.290 4.410 4.120 0.001 0.000 0.301 64 V C -0.567 175.455 176.094 -0.121 0.000 1.034 64 V CA -0.906 61.383 62.300 -0.019 0.000 0.865 64 V CB 1.900 33.636 31.823 -0.146 0.000 0.995 64 V HN 0.676 nan 8.190 nan 0.000 0.424 65 K N 2.584 122.730 120.400 -0.424 0.000 2.265 65 K HA 0.557 4.877 4.320 0.001 0.000 0.267 65 K C -0.562 175.815 176.600 -0.371 0.000 0.994 65 K CA -0.196 55.735 56.287 -0.593 0.000 0.860 65 K CB 1.582 33.344 32.500 -1.230 0.000 1.099 65 K HN 0.699 nan 8.250 nan 0.000 0.448 66 T N 3.394 117.829 114.554 -0.199 0.000 2.767 66 T HA 0.212 4.563 4.350 0.001 0.000 0.284 66 T C -0.878 173.723 174.700 -0.164 0.000 0.973 66 T CA -0.546 61.452 62.100 -0.170 0.000 0.996 66 T CB 0.704 69.536 68.868 -0.060 0.000 0.927 66 T HN 0.652 nan 8.240 nan 0.000 0.456 67 E N 4.030 124.071 120.200 -0.266 0.000 2.216 67 E HA 0.461 4.812 4.350 0.001 0.000 0.279 67 E C -0.491 176.058 176.600 -0.084 0.000 0.997 67 E CA -0.539 55.717 56.400 -0.241 0.000 0.817 67 E CB 1.635 31.115 29.700 -0.367 0.000 1.096 67 E HN 0.532 nan 8.360 nan 0.000 0.393 68 L N 2.485 123.646 121.223 -0.105 0.000 2.304 68 L HA 0.225 4.566 4.340 0.001 0.000 0.268 68 L C 1.071 177.924 176.870 -0.029 0.000 1.010 68 L CA -0.621 54.221 54.840 0.005 0.000 0.813 68 L CB 0.845 42.950 42.059 0.078 0.000 1.315 68 L HN 0.516 nan 8.230 nan 0.000 0.445 69 L N 1.240 122.480 121.223 0.028 0.000 2.131 69 L HA -0.080 4.260 4.340 0.001 0.000 0.210 69 L C 0.356 177.279 176.870 0.089 0.000 1.092 69 L CA 1.721 56.578 54.840 0.029 0.000 0.759 69 L CB -0.492 41.574 42.059 0.011 0.000 0.903 69 L HN 0.940 nan 8.230 nan 0.000 0.435 70 N N -4.181 114.584 118.700 0.109 0.000 3.039 70 N HA 0.211 4.952 4.740 0.001 0.000 0.257 70 N C 0.173 175.761 175.510 0.131 0.000 1.497 70 N CA -0.453 52.674 53.050 0.129 0.000 0.861 70 N CB 0.287 38.812 38.487 0.063 0.000 1.479 70 N HN -0.219 nan 8.380 nan 0.000 0.547 71 E N -0.286 119.964 120.200 0.084 0.000 2.150 71 E HA -0.077 4.274 4.350 0.001 0.000 0.193 71 E C 0.441 177.060 176.600 0.032 0.000 0.985 71 E CA 1.208 57.639 56.400 0.051 0.000 0.814 71 E CB -0.228 29.473 29.700 0.003 0.000 0.752 71 E HN 0.519 nan 8.360 nan 0.000 0.466 72 D N 0.111 120.522 120.400 0.018 0.000 2.097 72 D HA -0.139 4.501 4.640 0.001 0.000 0.195 72 D C 1.796 178.088 176.300 -0.012 0.000 0.989 72 D CA 0.727 54.723 54.000 -0.006 0.000 0.827 72 D CB -0.142 40.649 40.800 -0.014 0.000 0.966 72 D HN 0.082 nan 8.370 nan 0.000 0.456 73 L N 1.253 122.493 121.223 0.029 0.000 2.013 73 L HA -0.164 4.177 4.340 0.001 0.000 0.212 73 L C 2.504 179.450 176.870 0.128 0.000 1.073 73 L CA 1.387 56.278 54.840 0.084 0.000 0.753 73 L CB -1.381 40.772 42.059 0.156 0.000 0.890 73 L HN -0.044 nan 8.230 nan 0.000 0.432 74 A N -1.095 121.792 122.820 0.113 0.000 1.877 74 A HA -0.235 4.085 4.320 0.001 0.000 0.216 74 A C 2.390 180.009 177.584 0.059 0.000 1.186 74 A CA 1.743 53.848 52.037 0.113 0.000 0.620 74 A CB -0.419 18.634 19.000 0.089 0.000 0.822 74 A HN 0.379 nan 8.150 nan 0.000 0.443 75 K N -0.475 119.930 120.400 0.008 0.000 2.097 75 K HA -0.152 4.169 4.320 0.001 0.000 0.206 75 K C 2.233 178.789 176.600 -0.073 0.000 1.049 75 K CA 1.478 57.749 56.287 -0.026 0.000 0.933 75 K CB -0.144 32.335 32.500 -0.035 0.000 0.717 75 K HN 0.486 nan 8.250 nan 0.000 0.442 76 K N 0.143 120.452 120.400 -0.151 0.000 2.057 76 K HA -0.176 4.145 4.320 0.001 0.000 0.207 76 K C 1.537 177.866 176.600 -0.452 0.000 1.049 76 K CA 1.553 57.636 56.287 -0.340 0.000 0.931 76 K CB 0.012 32.212 32.500 -0.500 0.000 0.714 76 K HN 0.140 nan 8.250 nan 0.000 0.440 77 Y N 0.707 121.029 120.300 0.035 0.000 2.510 77 Y HA 0.078 4.629 4.550 0.001 0.000 0.273 77 Y C 2.090 178.028 175.900 0.063 0.000 1.119 77 Y CA 0.342 58.479 58.100 0.062 0.000 1.286 77 Y CB -0.019 38.498 38.460 0.094 0.000 1.061 77 Y HN 0.027 nan 8.280 nan 0.000 0.542 78 K N 0.575 121.046 120.400 0.119 0.000 2.052 78 K HA -0.232 4.089 4.320 0.001 0.000 0.215 78 K C 0.254 176.882 176.600 0.047 0.000 1.053 78 K CA 2.327 58.646 56.287 0.052 0.000 0.934 78 K CB -0.158 32.345 32.500 0.005 0.000 0.717 78 K HN 0.210 nan 8.250 nan 0.000 0.450 79 D N 0.608 121.038 120.400 0.050 0.000 2.424 79 D HA 0.065 4.706 4.640 0.001 0.000 0.220 79 D C -0.361 175.987 176.300 0.080 0.000 1.150 79 D CA 0.156 54.185 54.000 0.048 0.000 0.831 79 D CB 0.419 41.232 40.800 0.023 0.000 0.981 79 D HN 0.205 nan 8.370 nan 0.000 0.500 80 E N 0.718 120.997 120.200 0.131 0.000 2.266 80 E HA 0.204 4.554 4.350 0.001 0.000 0.277 80 E C 0.016 176.723 176.600 0.178 0.000 1.018 80 E CA -0.604 55.891 56.400 0.158 0.000 0.840 80 E CB 2.682 32.516 29.700 0.224 0.000 1.082 80 E HN -0.158 nan 8.360 nan 0.000 0.395 81 V N 3.818 123.822 119.914 0.150 0.000 2.415 81 V HA 0.079 4.199 4.120 0.001 0.000 0.267 81 V C 0.483 176.675 176.094 0.162 0.000 1.042 81 V CA -0.194 62.191 62.300 0.141 0.000 1.000 81 V CB 0.213 32.105 31.823 0.116 0.000 1.015 81 V HN 0.408 nan 8.190 nan 0.000 0.478 82 V N 1.973 121.960 119.914 0.122 0.000 2.960 82 V HA 0.770 4.891 4.120 0.001 0.000 0.315 82 V C -0.755 175.339 176.094 0.000 0.000 1.087 82 V CA -0.947 61.393 62.300 0.067 0.000 0.982 82 V CB 2.518 34.349 31.823 0.012 0.000 1.039 82 V HN 0.622 nan 8.190 nan 0.000 0.437 83 D N 1.268 121.670 120.400 0.003 0.000 2.228 83 D HA 0.719 5.359 4.640 0.001 0.000 0.247 83 D C -0.811 175.433 176.300 -0.094 0.000 0.995 83 D CA -0.192 53.803 54.000 -0.009 0.000 0.903 83 D CB 2.281 43.147 40.800 0.110 0.000 1.205 83 D HN 0.552 nan 8.370 nan 0.000 0.459 84 V N 1.807 121.663 119.914 -0.097 0.000 2.638 84 V HA 0.349 4.469 4.120 0.001 0.000 0.306 84 V C -1.393 174.694 176.094 -0.010 0.000 1.052 84 V CA -0.788 61.423 62.300 -0.149 0.000 0.885 84 V CB 1.752 33.386 31.823 -0.315 0.000 0.999 84 V HN 0.481 nan 8.190 nan 0.000 0.424 85 Y N 2.777 123.012 120.300 -0.107 0.000 2.361 85 Y HA 0.803 5.354 4.550 0.001 0.000 0.328 85 Y C 0.082 175.934 175.900 -0.080 0.000 1.044 85 Y CA -0.018 58.044 58.100 -0.063 0.000 1.085 85 Y CB 2.081 40.502 38.460 -0.065 0.000 1.194 85 Y HN 0.871 nan 8.280 nan 0.000 0.438 86 G N 1.511 110.241 108.800 -0.117 0.000 2.495 86 G HA2 0.383 4.343 3.960 0.001 0.000 0.294 86 G HA3 0.383 4.343 3.960 0.001 0.000 0.294 86 G C -1.768 173.098 174.900 -0.058 0.000 1.397 86 G CA -0.849 44.231 45.100 -0.033 0.000 0.790 86 G HN 0.561 nan 8.290 nan 0.000 0.486 87 S N -0.602 115.109 115.700 0.018 0.000 2.430 87 S HA 0.463 4.933 4.470 0.001 0.000 0.289 87 S C 0.428 175.103 174.600 0.126 0.000 1.143 87 S CA -0.581 57.670 58.200 0.084 0.000 1.067 87 S CB -0.493 62.735 63.200 0.047 0.000 0.964 87 S HN 0.839 nan 8.310 nan 0.000 0.485 88 N N 3.326 122.061 118.700 0.059 0.000 2.508 88 N HA 0.586 5.326 4.740 0.001 0.000 0.285 88 N C -0.774 174.870 175.510 0.224 0.000 1.144 88 N CA -0.768 52.275 53.050 -0.011 0.000 0.978 88 N CB 0.614 38.880 38.487 -0.369 0.000 1.180 88 N HN 0.621 nan 8.380 nan 0.000 0.484 89 Y N -2.091 118.147 120.300 -0.104 0.000 2.576 89 Y HA 0.492 5.042 4.550 0.001 0.000 0.346 89 Y C -0.822 174.909 175.900 -0.282 0.000 1.018 89 Y CA -1.243 56.848 58.100 -0.016 0.000 1.050 89 Y CB 1.004 39.513 38.460 0.082 0.000 1.280 89 Y HN 0.564 nan 8.280 nan 0.000 0.474 90 Y N 0.354 120.737 120.300 0.139 0.000 2.526 90 Y HA 0.339 4.889 4.550 0.001 0.000 0.265 90 Y C 0.306 176.202 175.900 -0.006 0.000 1.092 90 Y CA -0.293 57.796 58.100 -0.018 0.000 1.277 90 Y CB 0.793 39.267 38.460 0.024 0.000 1.228 90 Y HN 0.361 nan 8.280 nan 0.000 0.507 91 V N 2.647 122.726 119.914 0.275 0.000 2.470 91 V HA -0.005 4.115 4.120 0.001 0.000 0.276 91 V C 0.019 176.206 176.094 0.155 0.000 1.040 91 V CA -0.072 62.322 62.300 0.157 0.000 1.008 91 V CB -0.332 31.569 31.823 0.130 0.000 0.990 91 V HN 0.631 nan 8.190 nan 0.000 0.477 92 N N 1.710 120.393 118.700 -0.028 0.000 2.735 92 N HA -0.195 4.546 4.740 0.001 0.000 0.248 92 N C 0.040 175.445 175.510 -0.175 0.000 1.083 92 N CA 0.573 53.567 53.050 -0.094 0.000 0.703 92 N CB -0.990 37.601 38.487 0.173 0.000 1.005 92 N HN 0.726 nan 8.380 nan 0.000 0.550 93 c N 1.544 119.893 118.600 -0.420 0.000 2.325 93 c HA 0.521 5.092 4.570 0.001 0.000 0.347 93 c C -0.622 173.121 174.090 -0.578 0.000 1.263 93 c CA -0.367 55.731 56.329 -0.385 0.000 1.806 93 c CB -0.904 41.345 42.510 -0.435 0.000 2.405 93 c HN 0.325 nan 8.230 nan 0.000 0.537 94 Y N 6.859 127.218 120.300 0.098 0.000 2.332 94 Y HA 0.572 5.123 4.550 0.001 0.000 0.325 94 Y C -0.103 175.745 175.900 -0.087 0.000 1.054 94 Y CA -0.836 57.271 58.100 0.011 0.000 1.119 94 Y CB 0.476 38.947 38.460 0.018 0.000 1.168 94 Y HN 0.546 nan 8.280 nan 0.000 0.439 108 K N 0.370 120.754 120.400 -0.027 0.000 2.375 108 K HA 0.830 5.151 4.320 0.001 0.000 0.249 108 K C -1.079 175.468 176.600 -0.088 0.000 0.942 108 K CA -0.769 55.396 56.287 -0.203 0.000 0.806 108 K CB 2.866 34.839 32.500 -0.879 0.000 1.227 108 K HN 0.139 nan 8.250 nan 0.000 0.430 109 T N 0.397 114.873 114.554 -0.130 0.000 2.864 109 T HA 0.511 4.862 4.350 0.001 0.000 0.299 109 T C -1.428 173.044 174.700 -0.380 0.000 1.166 109 T CA -0.381 61.422 62.100 -0.495 0.000 1.007 109 T CB 0.975 69.270 68.868 -0.955 0.000 1.219 109 T HN 0.695 nan 8.240 nan 0.000 0.506 110 c N 3.288 121.473 118.600 -0.693 0.000 2.707 110 c HA 0.952 5.523 4.570 0.001 0.000 0.313 110 c C -0.280 173.417 174.090 -0.654 0.000 1.209 110 c CA -0.685 55.201 56.329 -0.740 0.000 1.635 110 c CB 0.814 42.678 42.510 -1.077 0.000 2.206 110 c HN 1.039 nan 8.230 nan 0.000 0.485 111 M N 0.773 120.132 119.600 -0.402 0.000 3.008 111 M HA 0.661 5.141 4.480 0.001 0.000 0.271 111 M C -2.225 173.904 176.300 -0.284 0.000 1.265 111 M CA -0.740 54.481 55.300 -0.130 0.000 0.817 111 M CB 1.679 34.211 32.600 -0.113 0.000 1.638 111 M HN 0.522 nan 8.290 nan 0.000 0.479 112 Y N 0.092 120.444 120.300 0.087 0.000 2.462 112 Y HA 0.686 5.237 4.550 0.001 0.000 0.346 112 Y C 0.924 176.839 175.900 0.025 0.000 0.976 112 Y CA 0.558 58.689 58.100 0.052 0.000 1.044 112 Y CB 2.023 40.531 38.460 0.079 0.000 1.230 112 Y HN 1.130 nan 8.280 nan 0.000 0.455 113 G N 1.640 110.518 108.800 0.130 0.000 2.611 113 G HA2 -0.023 3.938 3.960 0.001 0.000 0.301 113 G HA3 -0.023 3.938 3.960 0.001 0.000 0.301 113 G C 1.051 175.931 174.900 -0.034 0.000 1.233 113 G CA 0.570 45.696 45.100 0.043 0.000 0.993 113 G HN 2.009 nan 8.290 nan 0.000 0.553 114 G N -1.438 107.328 108.800 -0.057 0.000 2.168 114 G HA2 -0.163 3.798 3.960 0.001 0.000 0.263 114 G HA3 -0.163 3.798 3.960 0.001 0.000 0.263 114 G C 0.368 175.187 174.900 -0.134 0.000 0.977 114 G CA 1.002 46.056 45.100 -0.076 0.000 0.659 114 G HN 1.474 nan 8.290 nan 0.000 0.533 115 I N 1.704 122.140 120.570 -0.225 0.000 2.359 115 I HA 0.590 4.760 4.170 0.001 0.000 0.294 115 I C 0.535 176.421 176.117 -0.384 0.000 0.987 115 I CA -0.063 61.013 61.300 -0.373 0.000 1.225 115 I CB 1.899 39.533 38.000 -0.609 0.000 1.366 115 I HN 0.248 nan 8.210 nan 0.000 0.466 116 T N 1.760 116.152 114.554 -0.269 0.000 2.933 116 T HA 0.449 4.800 4.350 0.001 0.000 0.305 116 T C -0.607 174.057 174.700 -0.060 0.000 1.092 116 T CA -1.273 60.731 62.100 -0.160 0.000 1.008 116 T CB 1.443 70.246 68.868 -0.109 0.000 1.102 116 T HN 0.342 nan 8.240 nan 0.000 0.469 117 K N 1.374 121.805 120.400 0.051 0.000 2.485 117 K HA 0.102 4.423 4.320 0.001 0.000 0.277 117 K C 1.047 177.679 176.600 0.053 0.000 0.990 117 K CA -0.193 56.157 56.287 0.104 0.000 0.994 117 K CB 0.298 32.870 32.500 0.120 0.000 0.906 117 K HN 0.794 nan 8.250 nan 0.000 0.488 118 H N 2.046 121.128 119.070 0.020 0.000 2.333 118 H HA -0.002 4.555 4.556 0.001 0.000 0.302 118 H C -0.169 175.174 175.328 0.026 0.000 1.075 118 H CA 1.177 57.251 56.048 0.044 0.000 1.348 118 H CB 0.424 30.241 29.762 0.092 0.000 1.393 118 H HN 0.465 nan 8.280 nan 0.000 0.509 119 E N 0.439 120.572 120.200 -0.113 0.000 2.366 119 E HA 0.179 4.529 4.350 0.001 0.000 0.266 119 E C 1.098 177.592 176.600 -0.176 0.000 1.015 119 E CA 0.788 57.077 56.400 -0.186 0.000 0.906 119 E CB 0.371 30.064 29.700 -0.011 0.000 0.979 119 E HN 0.789 nan 8.360 nan 0.000 0.443 120 G N 4.030 112.713 108.800 -0.196 0.000 2.179 120 G HA2 -0.343 3.618 3.960 0.001 0.000 0.260 120 G HA3 -0.343 3.618 3.960 0.001 0.000 0.260 120 G C 0.811 175.575 174.900 -0.226 0.000 0.977 120 G CA 0.472 45.477 45.100 -0.159 0.000 0.641 120 G HN 0.505 nan 8.290 nan 0.000 0.533 121 N N 0.363 118.856 118.700 -0.345 0.000 2.251 121 N HA 0.185 4.925 4.740 0.001 0.000 0.217 121 N C 0.166 175.222 175.510 -0.757 0.000 1.124 121 N CA -0.019 52.723 53.050 -0.514 0.000 0.843 121 N CB 0.109 38.291 38.487 -0.507 0.000 1.024 121 N HN 0.580 nan 8.380 nan 0.000 0.501 122 H N -0.973 117.915 119.070 -0.304 0.000 2.747 122 H HA 0.252 4.809 4.556 0.001 0.000 0.371 122 H C -0.433 174.721 175.328 -0.291 0.000 1.161 122 H CA -0.589 55.286 56.048 -0.288 0.000 1.167 122 H CB 0.856 30.550 29.762 -0.113 0.000 1.732 122 H HN -0.102 nan 8.280 nan 0.000 0.544 123 F N 0.506 120.525 119.950 0.116 0.000 2.375 123 F HA 0.044 4.571 4.527 0.001 0.000 0.313 123 F C 1.480 177.312 175.800 0.054 0.000 1.176 123 F CA -0.189 57.846 58.000 0.058 0.000 1.142 123 F CB 0.492 39.516 39.000 0.041 0.000 1.275 123 F HN 0.519 nan 8.300 nan 0.000 0.544 124 D N 0.171 120.710 120.400 0.232 0.000 2.036 124 D HA -0.110 4.531 4.640 0.001 0.000 0.236 124 D C 0.621 176.980 176.300 0.098 0.000 0.976 124 D CA 1.253 55.329 54.000 0.126 0.000 0.918 124 D CB -0.434 40.421 40.800 0.091 0.000 1.094 124 D HN 0.373 nan 8.370 nan 0.000 0.459 125 N N 0.370 119.114 118.700 0.074 0.000 2.944 125 N HA 0.223 4.963 4.740 0.001 0.000 0.288 125 N C 0.498 176.036 175.510 0.046 0.000 1.334 125 N CA 0.756 53.835 53.050 0.048 0.000 1.063 125 N CB -0.373 38.133 38.487 0.032 0.000 1.386 125 N HN 0.421 nan 8.380 nan 0.000 0.552 126 G N -0.104 108.730 108.800 0.056 0.000 2.233 126 G HA2 -0.388 3.572 3.960 0.001 0.000 0.270 126 G HA3 -0.388 3.572 3.960 0.001 0.000 0.270 126 G C -0.008 174.933 174.900 0.068 0.000 1.011 126 G CA 0.036 45.168 45.100 0.054 0.000 0.762 126 G HN 0.573 nan 8.290 nan 0.000 0.511 127 N N -0.748 118.004 118.700 0.087 0.000 2.416 127 N HA 0.467 5.207 4.740 0.001 0.000 0.246 127 N C 0.255 175.804 175.510 0.066 0.000 1.260 127 N CA 0.029 53.107 53.050 0.046 0.000 0.897 127 N CB 0.572 39.060 38.487 0.000 0.000 1.110 127 N HN 0.248 nan 8.380 nan 0.000 0.439 128 L N 1.502 122.709 121.223 -0.026 0.000 2.346 128 L HA 0.307 4.648 4.340 0.001 0.000 0.276 128 L C -0.286 176.476 176.870 -0.180 0.000 1.006 128 L CA -0.844 53.983 54.840 -0.021 0.000 0.817 128 L CB 1.861 43.918 42.059 -0.004 0.000 1.272 128 L HN 0.481 nan 8.230 nan 0.000 0.421 129 Q N 3.098 122.785 119.800 -0.187 0.000 2.303 129 Q HA 0.246 4.587 4.340 0.001 0.000 0.257 129 Q C -0.809 175.125 176.000 -0.109 0.000 0.941 129 Q CA -0.187 55.453 55.803 -0.271 0.000 0.931 129 Q CB 0.908 29.461 28.738 -0.307 0.000 1.215 129 Q HN 0.376 nan 8.270 nan 0.000 0.437 130 N N 3.173 121.799 118.700 -0.124 0.000 2.458 130 N HA 0.241 4.982 4.740 0.001 0.000 0.270 130 N C -1.273 174.178 175.510 -0.098 0.000 1.102 130 N CA -0.052 52.941 53.050 -0.096 0.000 0.967 130 N CB 1.345 39.775 38.487 -0.096 0.000 1.078 130 N HN 0.342 nan 8.380 nan 0.000 0.471 131 V N 3.333 123.185 119.914 -0.104 0.000 2.448 131 V HA 0.259 4.380 4.120 0.001 0.000 0.295 131 V C 0.092 176.065 176.094 -0.200 0.000 1.025 131 V CA -0.915 61.314 62.300 -0.119 0.000 0.859 131 V CB 1.824 33.598 31.823 -0.082 0.000 0.988 131 V HN 0.433 nan 8.190 nan 0.000 0.431 132 L N 6.670 127.768 121.223 -0.209 0.000 2.319 132 L HA 0.464 4.805 4.340 0.001 0.000 0.280 132 L C -0.201 176.433 176.870 -0.393 0.000 1.099 132 L CA 0.490 55.160 54.840 -0.284 0.000 0.828 132 L CB 1.291 43.226 42.059 -0.207 0.000 1.150 132 L HN 0.483 nan 8.230 nan 0.000 0.442 133 V N 6.284 125.826 119.914 -0.620 0.000 2.328 133 V HA 0.482 4.603 4.120 0.001 0.000 0.278 133 V C 0.229 175.961 176.094 -0.603 0.000 1.021 133 V CA -0.729 61.123 62.300 -0.747 0.000 0.838 133 V CB 0.907 31.914 31.823 -1.360 0.000 0.999 133 V HN 0.639 nan 8.190 nan 0.000 0.447 134 R N 3.408 123.664 120.500 -0.408 0.000 2.254 134 R HA 0.582 4.922 4.340 0.001 0.000 0.318 134 R C -0.939 175.110 176.300 -0.419 0.000 1.031 134 R CA -0.520 55.349 56.100 -0.384 0.000 0.905 134 R CB 1.771 31.882 30.300 -0.315 0.000 1.050 134 R HN 0.519 nan 8.270 nan 0.000 0.456 135 V N 4.701 124.371 119.914 -0.407 0.000 2.439 135 V HA 0.260 4.381 4.120 0.001 0.000 0.282 135 V C -0.694 175.103 176.094 -0.495 0.000 1.039 135 V CA -0.627 61.474 62.300 -0.331 0.000 0.913 135 V CB 0.787 32.547 31.823 -0.106 0.000 0.983 135 V HN 0.574 nan 8.190 nan 0.000 0.460 136 Y N 2.496 122.598 120.300 -0.328 0.000 2.335 136 Y HA 0.522 5.073 4.550 0.001 0.000 0.338 136 Y C 0.413 176.214 175.900 -0.164 0.000 0.977 136 Y CA -0.631 57.325 58.100 -0.240 0.000 1.114 136 Y CB 1.648 39.929 38.460 -0.298 0.000 1.182 136 Y HN 0.610 nan 8.280 nan 0.000 0.463 137 E N 3.515 123.736 120.200 0.036 0.000 2.185 137 E HA 0.244 4.595 4.350 0.001 0.000 0.261 137 E C -0.759 175.893 176.600 0.087 0.000 0.879 137 E CA -0.793 55.638 56.400 0.051 0.000 0.756 137 E CB 0.882 30.628 29.700 0.078 0.000 1.152 137 E HN 0.588 nan 8.360 nan 0.000 0.416 138 N N 3.687 122.442 118.700 0.092 0.000 2.714 138 N HA -0.260 4.481 4.740 0.001 0.000 0.252 138 N C -0.550 175.012 175.510 0.087 0.000 1.014 138 N CA 1.431 54.530 53.050 0.082 0.000 0.735 138 N CB -0.933 37.597 38.487 0.073 0.000 0.924 138 N HN 0.812 nan 8.380 nan 0.000 0.540 139 K N -3.514 116.959 120.400 0.123 0.000 3.547 139 K HA -0.239 4.081 4.320 0.001 0.000 0.309 139 K C -0.132 176.599 176.600 0.219 0.000 1.324 139 K CA 1.057 57.433 56.287 0.149 0.000 0.988 139 K CB -0.503 32.036 32.500 0.065 0.000 1.261 139 K HN 0.260 nan 8.250 nan 0.000 0.444 140 R N 1.834 122.435 120.500 0.169 0.000 2.265 140 R HA 0.161 4.501 4.340 0.001 0.000 0.319 140 R C -0.153 176.169 176.300 0.036 0.000 1.006 140 R CA -0.682 55.489 56.100 0.119 0.000 0.880 140 R CB 0.945 31.276 30.300 0.051 0.000 1.077 140 R HN 0.098 nan 8.270 nan 0.000 0.454 141 N N 1.873 120.519 118.700 -0.090 0.000 2.410 141 N HA -0.065 4.676 4.740 0.001 0.000 0.281 141 N C 0.905 176.259 175.510 -0.260 0.000 1.241 141 N CA 0.321 53.064 53.050 -0.512 0.000 0.998 141 N CB 0.557 38.658 38.487 -0.643 0.000 1.376 141 N HN 0.549 nan 8.380 nan 0.000 0.490 142 T N 0.712 115.142 114.554 -0.206 0.000 2.976 142 T HA 0.091 4.441 4.350 0.001 0.000 0.257 142 T C 1.077 175.724 174.700 -0.090 0.000 1.051 142 T CA 0.398 62.438 62.100 -0.100 0.000 1.141 142 T CB -0.117 68.724 68.868 -0.045 0.000 0.881 142 T HN 0.405 nan 8.240 nan 0.000 0.461 143 I N -1.196 119.307 120.570 -0.111 0.000 2.894 143 I HA 0.775 4.945 4.170 0.001 0.000 0.302 143 I C -1.759 174.322 176.117 -0.060 0.000 1.188 143 I CA -1.106 60.170 61.300 -0.041 0.000 1.014 143 I CB 2.004 40.037 38.000 0.054 0.000 1.242 143 I HN -0.026 nan 8.210 nan 0.000 0.430 144 S N 3.797 119.485 115.700 -0.019 0.000 2.549 144 S HA 0.938 5.409 4.470 0.001 0.000 0.280 144 S C -0.967 173.653 174.600 0.034 0.000 1.109 144 S CA -0.488 57.670 58.200 -0.070 0.000 0.905 144 S CB 2.169 65.274 63.200 -0.160 0.000 1.081 144 S HN 0.739 nan 8.310 nan 0.000 0.477 145 F N -0.707 119.074 119.950 -0.283 0.000 2.693 145 F HA 0.702 5.229 4.527 0.001 0.000 0.309 145 F C -1.141 174.454 175.800 -0.342 0.000 1.129 145 F CA -1.010 56.761 58.000 -0.380 0.000 0.948 145 F CB 0.914 39.456 39.000 -0.763 0.000 1.315 145 F HN 0.420 nan 8.300 nan 0.000 0.447 146 E N 1.887 121.984 120.200 -0.172 0.000 2.191 146 E HA 0.587 4.938 4.350 0.001 0.000 0.274 146 E C -0.861 175.675 176.600 -0.106 0.000 0.948 146 E CA -1.281 54.997 56.400 -0.203 0.000 0.802 146 E CB 2.752 32.381 29.700 -0.119 0.000 1.137 146 E HN 0.683 nan 8.360 nan 0.000 0.397 147 V N -0.085 119.744 119.914 -0.142 0.000 2.994 147 V HA 0.505 4.626 4.120 0.001 0.000 0.318 147 V C -0.678 175.388 176.094 -0.047 0.000 1.085 147 V CA -0.782 61.493 62.300 -0.041 0.000 0.998 147 V CB 1.696 33.511 31.823 -0.015 0.000 1.063 147 V HN 0.627 nan 8.190 nan 0.000 0.447 148 Q N 1.043 120.830 119.800 -0.021 0.000 2.377 148 Q HA 0.708 5.049 4.340 0.001 0.000 0.271 148 Q C -0.818 175.170 176.000 -0.021 0.000 1.077 148 Q CA -0.516 55.276 55.803 -0.018 0.000 0.820 148 Q CB 2.276 31.013 28.738 -0.002 0.000 1.347 148 Q HN 0.971 nan 8.270 nan 0.000 0.444 149 T N -0.389 114.175 114.554 0.017 0.000 2.900 149 T HA 0.191 4.541 4.350 0.001 0.000 0.303 149 T C -0.866 173.929 174.700 0.158 0.000 1.142 149 T CA -0.639 61.482 62.100 0.035 0.000 1.007 149 T CB 1.132 69.999 68.868 -0.001 0.000 1.156 149 T HN 0.714 nan 8.240 nan 0.000 0.490 150 D N 2.072 122.583 120.400 0.186 0.000 2.325 150 D HA 0.178 4.819 4.640 0.001 0.000 0.225 150 D C 0.154 176.655 176.300 0.334 0.000 1.096 150 D CA -0.052 54.148 54.000 0.333 0.000 0.844 150 D CB 0.092 41.046 40.800 0.257 0.000 0.925 150 D HN 0.365 nan 8.370 nan 0.000 0.513 151 K N 0.228 120.715 120.400 0.144 0.000 2.123 151 K HA 0.340 4.660 4.320 0.001 0.000 0.259 151 K C 0.795 177.237 176.600 -0.264 0.000 0.960 151 K CA -0.695 55.503 56.287 -0.148 0.000 0.872 151 K CB 2.233 34.652 32.500 -0.136 0.000 1.079 151 K HN -0.235 nan 8.250 nan 0.000 0.440 152 K N 0.286 120.355 120.400 -0.552 0.000 2.044 152 K HA -0.008 4.313 4.320 0.001 0.000 0.204 152 K C 0.698 177.187 176.600 -0.185 0.000 1.045 152 K CA 0.728 56.699 56.287 -0.527 0.000 0.951 152 K CB 0.205 32.346 32.500 -0.598 0.000 0.738 152 K HN 0.333 nan 8.250 nan 0.000 0.443 153 S N 1.358 116.949 115.700 -0.180 0.000 2.404 153 S HA 0.255 4.726 4.470 0.001 0.000 0.309 153 S C -0.929 173.619 174.600 -0.088 0.000 1.076 153 S CA -0.681 57.464 58.200 -0.092 0.000 1.095 153 S CB 0.763 63.915 63.200 -0.081 0.000 0.972 153 S HN 0.050 nan 8.310 nan 0.000 0.484 154 V N 5.996 125.885 119.914 -0.040 0.000 2.547 154 V HA 0.667 4.787 4.120 0.001 0.000 0.299 154 V C 0.505 176.585 176.094 -0.025 0.000 1.040 154 V CA -0.473 61.802 62.300 -0.041 0.000 0.913 154 V CB 1.780 33.591 31.823 -0.020 0.000 0.992 154 V HN 1.016 nan 8.190 nan 0.000 0.449 155 T N 4.188 118.716 114.554 -0.044 0.000 2.946 155 T HA 0.287 4.638 4.350 0.001 0.000 0.311 155 T C 1.301 176.000 174.700 -0.002 0.000 1.063 155 T CA 0.310 62.390 62.100 -0.033 0.000 1.139 155 T CB 1.186 70.025 68.868 -0.050 0.000 0.994 155 T HN 1.295 nan 8.240 nan 0.000 0.547 156 A N 1.945 124.761 122.820 -0.006 0.000 1.933 156 A HA -0.136 4.185 4.320 0.001 0.000 0.218 156 A C 2.433 180.106 177.584 0.149 0.000 1.175 156 A CA 1.875 53.870 52.037 -0.070 0.000 0.628 156 A CB -1.066 17.722 19.000 -0.352 0.000 0.814 156 A HN 1.025 nan 8.150 nan 0.000 0.444 157 Q N -0.250 119.569 119.800 0.032 0.000 2.077 157 Q HA -0.293 4.048 4.340 0.001 0.000 0.206 157 Q C 2.092 178.064 176.000 -0.046 0.000 0.989 157 Q CA 2.230 57.870 55.803 -0.273 0.000 0.853 157 Q CB -0.250 28.028 28.738 -0.767 0.000 0.907 157 Q HN 0.814 nan 8.270 nan 0.000 0.418 158 E N -0.016 120.165 120.200 -0.033 0.000 2.058 158 E HA -0.220 4.130 4.350 0.001 0.000 0.194 158 E C 2.089 178.637 176.600 -0.088 0.000 0.997 158 E CA 1.465 57.769 56.400 -0.160 0.000 0.801 158 E CB -0.214 29.223 29.700 -0.438 0.000 0.746 158 E HN 0.498 nan 8.360 nan 0.000 0.450 159 L N 0.808 122.061 121.223 0.050 0.000 2.083 159 L HA -0.166 4.174 4.340 0.001 0.000 0.209 159 L C 2.503 179.523 176.870 0.250 0.000 1.083 159 L CA 1.191 56.120 54.840 0.147 0.000 0.752 159 L CB -0.516 41.698 42.059 0.258 0.000 0.899 159 L HN 0.226 nan 8.230 nan 0.000 0.433 160 D N 0.747 121.393 120.400 0.411 0.000 2.097 160 D HA -0.157 4.483 4.640 0.001 0.000 0.195 160 D C 2.183 178.714 176.300 0.385 0.000 0.989 160 D CA 1.358 55.641 54.000 0.471 0.000 0.827 160 D CB 0.052 41.269 40.800 0.696 0.000 0.966 160 D HN 0.260 nan 8.370 nan 0.000 0.456 161 I N 0.173 120.996 120.570 0.421 0.000 2.202 161 I HA -0.215 3.956 4.170 0.001 0.000 0.242 161 I C 2.465 178.828 176.117 0.409 0.000 1.091 161 I CA 0.931 62.568 61.300 0.562 0.000 1.368 161 I CB -0.121 38.196 38.000 0.528 0.000 1.058 161 I HN -0.067 nan 8.210 nan 0.000 0.410 162 K N 0.859 121.417 120.400 0.264 0.000 2.063 162 K HA -0.192 4.129 4.320 0.001 0.000 0.208 162 K C 2.236 179.016 176.600 0.299 0.000 1.048 162 K CA 1.697 58.114 56.287 0.217 0.000 0.928 162 K CB -0.304 32.244 32.500 0.081 0.000 0.713 162 K HN 0.337 nan 8.250 nan 0.000 0.442 163 A N 1.368 124.360 122.820 0.286 0.000 1.930 163 A HA -0.144 4.177 4.320 0.001 0.000 0.217 163 A C 1.977 179.787 177.584 0.377 0.000 1.175 163 A CA 1.199 53.474 52.037 0.397 0.000 0.627 163 A CB -0.290 18.826 19.000 0.194 0.000 0.815 163 A HN 0.201 nan 8.150 nan 0.000 0.443 164 R N -0.680 119.969 120.500 0.248 0.000 2.115 164 R HA -0.094 4.247 4.340 0.001 0.000 0.226 164 R C 2.058 178.485 176.300 0.213 0.000 1.100 164 R CA 1.280 57.466 56.100 0.143 0.000 0.980 164 R CB -0.432 29.833 30.300 -0.058 0.000 0.875 164 R HN 0.667 nan 8.270 nan 0.000 0.445 165 N N 0.988 119.871 118.700 0.306 0.000 2.120 165 N HA -0.205 4.536 4.740 0.001 0.000 0.188 165 N C 1.508 177.117 175.510 0.165 0.000 1.024 165 N CA 1.146 54.364 53.050 0.280 0.000 0.852 165 N CB -0.190 38.490 38.487 0.321 0.000 1.003 165 N HN 0.131 nan 8.380 nan 0.000 0.424 166 F N 0.761 120.720 119.950 0.015 0.000 2.113 166 F HA 0.067 4.594 4.527 0.000 0.000 0.297 166 F C 1.788 177.428 175.800 -0.267 0.000 1.103 166 F CA 1.117 59.008 58.000 -0.182 0.000 1.248 166 F CB -0.330 38.437 39.000 -0.389 0.000 0.999 166 F HN 0.053 nan 8.300 nan 0.000 0.475 167 L N -0.025 121.197 121.223 -0.001 0.000 2.131 167 L HA -0.220 4.121 4.340 0.001 0.000 0.210 167 L C 2.437 179.223 176.870 -0.140 0.000 1.092 167 L CA 1.145 55.929 54.840 -0.094 0.000 0.759 167 L CB -0.679 41.369 42.059 -0.018 0.000 0.903 167 L HN 0.203 nan 8.230 nan 0.000 0.435 168 I N -0.075 120.445 120.570 -0.082 0.000 2.163 168 I HA -0.307 3.863 4.170 0.001 0.000 0.243 168 I C 2.239 178.311 176.117 -0.075 0.000 1.085 168 I CA 1.335 62.614 61.300 -0.035 0.000 1.347 168 I CB -0.384 37.674 38.000 0.097 0.000 1.044 168 I HN 0.376 nan 8.210 nan 0.000 0.408 169 N N 0.335 118.947 118.700 -0.147 0.000 2.250 169 N HA -0.137 4.603 4.740 0.001 0.000 0.181 169 N C 1.866 177.205 175.510 -0.285 0.000 1.017 169 N CA 0.899 53.837 53.050 -0.187 0.000 0.866 169 N CB -0.074 38.308 38.487 -0.174 0.000 0.985 169 N HN 0.211 nan 8.380 nan 0.000 0.429 170 K N 1.018 121.130 120.400 -0.480 0.000 2.284 170 K HA 0.076 4.397 4.320 0.001 0.000 0.198 170 K C 0.622 177.082 176.600 -0.233 0.000 1.048 170 K CA 0.764 56.769 56.287 -0.470 0.000 0.987 170 K CB 0.464 32.431 32.500 -0.889 0.000 0.800 170 K HN -0.113 nan 8.250 nan 0.000 0.486 171 K N 0.557 120.860 120.400 -0.162 0.000 2.501 171 K HA 0.183 4.504 4.320 0.001 0.000 0.204 171 K C -0.604 176.007 176.600 0.018 0.000 1.067 171 K CA -0.140 56.133 56.287 -0.022 0.000 1.060 171 K CB -0.026 32.509 32.500 0.058 0.000 0.873 171 K HN 0.213 nan 8.250 nan 0.000 0.540 172 N N 1.583 120.264 118.700 -0.032 0.000 2.701 172 N HA -0.242 4.498 4.740 0.001 0.000 0.250 172 N C 0.941 176.463 175.510 0.020 0.000 1.046 172 N CA 0.316 53.361 53.050 -0.010 0.000 0.733 172 N CB -0.914 37.558 38.487 -0.025 0.000 0.973 172 N HN 0.073 nan 8.380 nan 0.000 0.541 173 L N -0.323 120.900 121.223 -0.001 0.000 2.034 173 L HA -0.186 4.154 4.340 0.001 0.000 0.217 173 L C 0.002 176.728 176.870 -0.238 0.000 1.077 173 L CA 1.932 56.701 54.840 -0.119 0.000 0.769 173 L CB -0.110 41.679 42.059 -0.450 0.000 0.890 173 L HN 0.279 nan 8.230 nan 0.000 0.435 174 Y N -0.798 119.561 120.300 0.099 0.000 2.442 174 Y HA 0.656 5.206 4.550 0.001 0.000 0.344 174 Y C 0.005 175.944 175.900 0.066 0.000 0.976 174 Y CA -1.434 56.704 58.100 0.064 0.000 1.040 174 Y CB 1.282 39.766 38.460 0.041 0.000 1.228 174 Y HN 0.069 nan 8.280 nan 0.000 0.451 175 E N 1.217 121.549 120.200 0.220 0.000 2.378 175 E HA 0.278 4.628 4.350 0.001 0.000 0.265 175 E C -0.092 176.609 176.600 0.168 0.000 0.932 175 E CA -0.897 55.607 56.400 0.173 0.000 0.795 175 E CB 1.841 31.616 29.700 0.126 0.000 1.296 175 E HN 0.558 nan 8.360 nan 0.000 0.438 176 F N 1.736 121.734 119.950 0.079 0.000 2.095 176 F HA -0.219 4.308 4.527 0.001 0.000 0.298 176 F C 1.419 177.256 175.800 0.062 0.000 1.104 176 F CA 2.126 60.166 58.000 0.067 0.000 1.232 176 F CB 0.042 39.071 39.000 0.048 0.000 0.987 176 F HN 0.409 nan 8.300 nan 0.000 0.475 177 N N -1.013 117.772 118.700 0.141 0.000 2.336 177 N HA 0.068 4.808 4.740 0.001 0.000 0.177 177 N C 0.193 175.703 175.510 0.001 0.000 1.018 177 N CA 0.780 53.863 53.050 0.055 0.000 0.878 177 N CB 0.230 38.809 38.487 0.154 0.000 0.997 177 N HN 0.387 nan 8.380 nan 0.000 0.433 178 S N -2.320 113.412 115.700 0.053 0.000 2.761 178 S HA 0.494 4.964 4.470 0.001 0.000 0.290 178 S C -1.302 173.363 174.600 0.109 0.000 1.222 178 S CA -0.948 57.301 58.200 0.082 0.000 0.954 178 S CB 1.318 64.555 63.200 0.062 0.000 1.281 178 S HN -0.091 nan 8.310 nan 0.000 0.527 179 S N 0.477 116.243 115.700 0.110 0.000 2.536 179 S HA 0.702 5.173 4.470 0.001 0.000 0.287 179 S C -2.355 172.240 174.600 -0.008 0.000 1.101 179 S CA -1.726 56.536 58.200 0.103 0.000 0.950 179 S CB 1.383 64.708 63.200 0.208 0.000 1.056 179 S HN 0.503 nan 8.310 nan 0.000 0.481 180 P HA 0.010 nan 4.420 nan 0.000 0.221 180 P C -0.711 176.335 177.300 -0.423 0.000 1.145 180 P CA 1.147 64.028 63.100 -0.364 0.000 0.795 180 P CB -0.158 31.154 31.700 -0.648 0.000 0.775 181 Y N -0.986 119.327 120.300 0.021 0.000 2.387 181 Y HA 0.287 4.837 4.550 0.001 0.000 0.336 181 Y C 1.793 177.727 175.900 0.056 0.000 1.067 181 Y CA -0.841 57.276 58.100 0.028 0.000 1.114 181 Y CB 0.910 39.375 38.460 0.007 0.000 1.208 181 Y HN -0.269 nan 8.280 nan 0.000 0.458 182 E N 1.384 121.711 120.200 0.212 0.000 2.014 182 E HA -0.037 4.314 4.350 0.001 0.000 0.190 182 E C 0.315 177.019 176.600 0.174 0.000 0.980 182 E CA 1.405 57.901 56.400 0.161 0.000 0.807 182 E CB -0.002 29.771 29.700 0.122 0.000 0.770 182 E HN 0.696 nan 8.360 nan 0.000 0.451 183 T N -2.567 112.088 114.554 0.168 0.000 2.924 183 T HA 0.798 5.148 4.350 0.001 0.000 0.291 183 T C 0.011 174.793 174.700 0.136 0.000 1.045 183 T CA -0.492 61.705 62.100 0.162 0.000 1.015 183 T CB 1.891 70.844 68.868 0.141 0.000 1.103 183 T HN 0.222 nan 8.240 nan 0.000 0.496 184 G N 1.119 110.013 108.800 0.157 0.000 2.768 184 G HA2 0.589 4.549 3.960 0.001 0.000 0.297 184 G HA3 0.589 4.549 3.960 0.001 0.000 0.297 184 G C -1.772 173.270 174.900 0.237 0.000 1.430 184 G CA -0.984 44.169 45.100 0.089 0.000 1.030 184 G HN 1.086 nan 8.290 nan 0.000 0.553 185 Y N 0.449 120.796 120.300 0.078 0.000 2.524 185 Y HA 0.808 5.358 4.550 0.001 0.000 0.347 185 Y C -0.952 175.035 175.900 0.145 0.000 1.005 185 Y CA -2.017 56.179 58.100 0.161 0.000 1.025 185 Y CB 1.879 40.393 38.460 0.089 0.000 1.275 185 Y HN 0.608 nan 8.280 nan 0.000 0.460 186 I N 3.873 124.613 120.570 0.284 0.000 2.339 186 I HA 0.443 4.614 4.170 0.001 0.000 0.290 186 I C -0.969 175.230 176.117 0.136 0.000 0.994 186 I CA -0.751 60.598 61.300 0.083 0.000 1.191 186 I CB 0.871 38.928 38.000 0.094 0.000 1.343 186 I HN 0.822 nan 8.210 nan 0.000 0.458 187 K N 7.319 127.703 120.400 -0.027 0.000 2.235 187 K HA 0.411 4.731 4.320 0.001 0.000 0.266 187 K C -1.734 174.665 176.600 -0.335 0.000 0.980 187 K CA -0.553 55.745 56.287 0.020 0.000 0.849 187 K CB 0.941 33.554 32.500 0.188 0.000 1.098 187 K HN 0.461 nan 8.250 nan 0.000 0.445 188 F N 4.977 124.621 119.950 -0.509 0.000 2.404 188 F HA 0.377 4.904 4.527 0.001 0.000 0.354 188 F C 0.007 175.551 175.800 -0.428 0.000 1.122 188 F CA -0.750 56.881 58.000 -0.615 0.000 1.080 188 F CB 0.881 39.141 39.000 -1.233 0.000 1.131 188 F HN 0.308 nan 8.300 nan 0.000 0.471 189 I N 3.522 124.049 120.570 -0.071 0.000 2.328 189 I HA 0.221 4.391 4.170 0.001 0.000 0.287 189 I C -0.018 176.125 176.117 0.042 0.000 1.012 189 I CA -0.232 61.064 61.300 -0.007 0.000 1.195 189 I CB 0.703 38.694 38.000 -0.015 0.000 1.350 189 I HN 0.564 nan 8.210 nan 0.000 0.464 190 E N 4.400 124.653 120.200 0.089 0.000 2.314 190 E HA 0.130 4.480 4.350 0.001 0.000 0.262 190 E C 0.639 177.280 176.600 0.069 0.000 1.093 190 E CA -0.454 56.009 56.400 0.105 0.000 0.908 190 E CB 0.728 30.520 29.700 0.154 0.000 1.091 190 E HN 0.572 nan 8.360 nan 0.000 0.425 191 N N 1.718 120.454 118.700 0.059 0.000 2.550 191 N HA -0.155 4.586 4.740 0.001 0.000 0.186 191 N C 0.566 176.099 175.510 0.038 0.000 1.110 191 N CA 0.688 53.763 53.050 0.041 0.000 0.912 191 N CB -0.182 38.326 38.487 0.035 0.000 0.968 191 N HN 0.419 nan 8.380 nan 0.000 0.448 192 N N -0.586 118.142 118.700 0.046 0.000 2.322 192 N HA 0.111 4.851 4.740 0.001 0.000 0.194 192 N C 1.192 176.727 175.510 0.042 0.000 1.126 192 N CA 0.614 53.688 53.050 0.040 0.000 0.845 192 N CB -0.329 38.183 38.487 0.041 0.000 0.976 192 N HN 0.308 nan 8.380 nan 0.000 0.475 193 G N 0.058 108.886 108.800 0.047 0.000 2.205 193 G HA2 -0.355 3.606 3.960 0.001 0.000 0.261 193 G HA3 -0.355 3.606 3.960 0.001 0.000 0.261 193 G C 0.012 174.951 174.900 0.064 0.000 0.980 193 G CA 0.181 45.309 45.100 0.046 0.000 0.632 193 G HN 0.704 nan 8.290 nan 0.000 0.533 194 N N 1.495 120.246 118.700 0.086 0.000 2.458 194 N HA 0.465 5.206 4.740 0.001 0.000 0.258 194 N C 0.438 176.047 175.510 0.165 0.000 1.219 194 N CA 1.234 54.358 53.050 0.123 0.000 0.902 194 N CB 0.590 39.159 38.487 0.137 0.000 1.076 194 N HN 0.636 nan 8.380 nan 0.000 0.455 195 T N 0.488 115.149 114.554 0.178 0.000 2.893 195 T HA 0.737 5.088 4.350 0.001 0.000 0.291 195 T C -0.556 174.320 174.700 0.294 0.000 1.028 195 T CA -0.820 61.380 62.100 0.167 0.000 0.995 195 T CB 0.678 69.613 68.868 0.111 0.000 1.051 195 T HN 0.402 nan 8.240 nan 0.000 0.470 196 F N -0.768 119.241 119.950 0.098 0.000 2.715 196 F HA 0.925 5.453 4.527 0.001 0.000 0.318 196 F C -1.901 173.965 175.800 0.110 0.000 1.141 196 F CA -1.619 56.378 58.000 -0.004 0.000 0.950 196 F CB 1.402 40.308 39.000 -0.158 0.000 1.374 196 F HN 0.933 nan 8.300 nan 0.000 0.477 197 W N 0.526 121.822 121.300 -0.008 0.000 3.296 197 W HA 0.635 5.296 4.660 0.001 0.000 0.314 197 W C -2.934 173.562 176.519 -0.039 0.000 1.238 197 W CA -1.388 55.927 57.345 -0.050 0.000 1.193 197 W CB 0.463 29.972 29.460 0.083 0.000 1.383 197 W HN 0.627 nan 8.180 nan 0.000 0.545 198 Y N 1.648 122.274 120.300 0.543 0.000 2.377 198 Y HA 0.219 4.769 4.550 0.001 0.000 0.339 198 Y C 0.525 176.757 175.900 0.553 0.000 1.011 198 Y CA -1.258 57.059 58.100 0.362 0.000 1.093 198 Y CB 0.792 39.417 38.460 0.275 0.000 1.201 198 Y HN 0.289 nan 8.280 nan 0.000 0.455 199 D N 2.821 123.603 120.400 0.637 0.000 2.450 199 D HA 0.049 4.690 4.640 0.001 0.000 0.247 199 D C 0.380 177.001 176.300 0.535 0.000 1.162 199 D CA 0.417 54.742 54.000 0.542 0.000 0.879 199 D CB 0.872 41.878 40.800 0.343 0.000 1.163 199 D HN 0.647 nan 8.370 nan 0.000 0.472 200 M N 2.677 122.547 119.600 0.450 0.000 2.495 200 M HA 0.091 4.571 4.480 0.001 0.000 0.237 200 M C 0.283 176.781 176.300 0.329 0.000 1.131 200 M CA 0.262 55.808 55.300 0.409 0.000 1.032 200 M CB 0.302 33.072 32.600 0.283 0.000 1.513 200 M HN 0.183 nan 8.290 nan 0.000 0.488 201 M N 1.582 121.361 119.600 0.299 0.000 2.478 201 M HA 0.457 4.938 4.480 0.001 0.000 0.327 201 M C -2.400 173.944 176.300 0.073 0.000 1.187 201 M CA -2.355 53.037 55.300 0.153 0.000 1.022 201 M CB 0.755 33.479 32.600 0.207 0.000 1.629 201 M HN -0.244 nan 8.290 nan 0.000 0.461 202 P HA 0.220 nan 4.420 nan 0.000 0.275 202 P C -0.665 176.461 177.300 -0.290 0.000 1.228 202 P CA -0.343 62.520 63.100 -0.395 0.000 0.786 202 P CB 0.238 31.143 31.700 -1.325 0.000 0.927 203 A N 5.490 128.080 122.820 -0.383 0.000 2.615 203 A HA 0.167 4.488 4.320 0.001 0.000 0.230 203 A C -1.668 175.820 177.584 -0.159 0.000 1.062 203 A CA -0.485 51.169 52.037 -0.638 0.000 0.758 203 A CB -1.662 17.167 19.000 -0.285 0.000 0.995 203 A HN 0.485 nan 8.150 nan 0.000 0.511 204 P HA 0.467 nan 4.420 nan 0.000 0.272 204 P C 0.545 177.923 177.300 0.129 0.000 1.240 204 P CA 1.114 64.263 63.100 0.082 0.000 0.791 204 P CB 0.659 32.398 31.700 0.066 0.000 0.978 205 G N 1.436 110.314 108.800 0.130 0.000 2.362 205 G HA2 -0.020 3.941 3.960 0.001 0.000 0.517 205 G HA3 -0.020 3.941 3.960 0.001 0.000 0.517 205 G C -0.475 174.441 174.900 0.026 0.000 1.256 205 G CA 0.232 45.383 45.100 0.085 0.000 1.027 205 G HN 0.599 nan 8.290 nan 0.000 0.491 206 D N -0.838 119.556 120.400 -0.009 0.000 2.469 206 D HA 0.305 4.946 4.640 0.001 0.000 0.213 206 D C 0.671 176.940 176.300 -0.051 0.000 1.135 206 D CA 0.658 54.584 54.000 -0.125 0.000 0.834 206 D CB 0.286 41.029 40.800 -0.096 0.000 1.009 206 D HN 0.685 nan 8.370 nan 0.000 0.507 207 K N -0.219 120.242 120.400 0.102 0.000 2.267 207 K HA 0.599 4.920 4.320 0.001 0.000 0.246 207 K C -1.347 175.506 176.600 0.421 0.000 0.954 207 K CA -1.023 55.373 56.287 0.181 0.000 0.824 207 K CB 1.280 33.843 32.500 0.104 0.000 1.167 207 K HN -0.077 nan 8.250 nan 0.000 0.431 208 F N 1.792 121.882 119.950 0.234 0.000 2.444 208 F HA 0.345 4.872 4.527 0.001 0.000 0.342 208 F C -0.901 174.928 175.800 0.048 0.000 1.121 208 F CA -1.312 56.771 58.000 0.138 0.000 0.997 208 F CB 1.529 40.572 39.000 0.072 0.000 1.130 208 F HN 0.712 nan 8.300 nan 0.000 0.454 209 D N 5.430 125.488 120.400 -0.570 0.000 2.467 209 D HA 0.154 4.795 4.640 0.001 0.000 0.220 209 D C 0.722 176.502 176.300 -0.866 0.000 1.103 209 D CA 0.115 53.806 54.000 -0.514 0.000 0.886 209 D CB 1.086 41.728 40.800 -0.264 0.000 1.025 209 D HN 0.760 nan 8.370 nan 0.000 0.514 210 Q N 1.237 120.594 119.800 -0.739 0.000 2.096 210 Q HA -0.159 4.182 4.340 0.001 0.000 0.204 210 Q C 1.813 177.508 176.000 -0.508 0.000 0.982 210 Q CA 1.372 56.849 55.803 -0.542 0.000 0.850 210 Q CB 0.031 28.676 28.738 -0.154 0.000 0.901 210 Q HN 0.417 nan 8.270 nan 0.000 0.422 211 S N 0.557 115.875 115.700 -0.637 0.000 2.368 211 S HA -0.196 4.274 4.470 0.001 0.000 0.225 211 S C 1.902 176.292 174.600 -0.350 0.000 1.030 211 S CA 1.365 59.108 58.200 -0.762 0.000 0.999 211 S CB -0.033 62.902 63.200 -0.442 0.000 0.844 211 S HN 0.250 nan 8.310 nan 0.000 0.459 212 K N -0.934 119.285 120.400 -0.301 0.000 2.025 212 K HA -0.129 4.192 4.320 0.001 0.000 0.207 212 K C 2.088 178.510 176.600 -0.297 0.000 1.049 212 K CA 1.485 57.618 56.287 -0.257 0.000 0.933 212 K CB -0.466 31.927 32.500 -0.179 0.000 0.714 212 K HN 0.527 nan 8.250 nan 0.000 0.438 213 Y N 1.711 121.782 120.300 -0.382 0.000 2.070 213 Y HA -0.235 4.316 4.550 0.001 0.000 0.280 213 Y C 1.762 177.489 175.900 -0.288 0.000 1.148 213 Y CA 1.758 59.707 58.100 -0.252 0.000 1.125 213 Y CB -0.389 37.981 38.460 -0.150 0.000 0.975 213 Y HN 0.007 nan 8.280 nan 0.000 0.492 214 L N 0.146 121.189 121.223 -0.301 0.000 2.349 214 L HA -0.266 4.074 4.340 0.001 0.000 0.220 214 L C 2.634 179.079 176.870 -0.707 0.000 1.130 214 L CA 1.503 56.166 54.840 -0.296 0.000 0.791 214 L CB -0.565 41.591 42.059 0.163 0.000 0.918 214 L HN 0.447 nan 8.230 nan 0.000 0.444 215 M N 0.547 119.529 119.600 -1.029 0.000 2.279 215 M HA -0.241 4.239 4.480 0.001 0.000 0.264 215 M C 2.404 178.222 176.300 -0.802 0.000 1.062 215 M CA 1.514 55.967 55.300 -1.413 0.000 1.099 215 M CB -0.096 31.929 32.600 -0.959 0.000 1.394 215 M HN 0.376 nan 8.290 nan 0.000 0.426 216 M N -0.917 118.238 119.600 -0.743 0.000 2.255 216 M HA -0.234 4.246 4.480 0.001 0.000 0.259 216 M C 0.670 176.623 176.300 -0.578 0.000 1.071 216 M CA 1.862 56.757 55.300 -0.675 0.000 1.074 216 M CB -1.228 30.858 32.600 -0.856 0.000 1.384 216 M HN 0.219 nan 8.290 nan 0.000 0.415 217 Y N 1.822 121.888 120.300 -0.389 0.000 2.529 217 Y HA 0.060 4.611 4.550 0.001 0.000 0.290 217 Y C 2.040 177.875 175.900 -0.109 0.000 1.177 217 Y CA 0.651 58.616 58.100 -0.225 0.000 1.305 217 Y CB -1.524 36.875 38.460 -0.101 0.000 1.047 217 Y HN 0.629 nan 8.280 nan 0.000 0.522 218 N N 0.322 119.009 118.700 -0.021 0.000 2.348 218 N HA -0.201 4.539 4.740 0.001 0.000 0.185 218 N C 0.950 176.474 175.510 0.023 0.000 1.019 218 N CA 1.143 54.225 53.050 0.053 0.000 0.880 218 N CB -0.403 38.103 38.487 0.031 0.000 0.965 218 N HN 0.311 nan 8.380 nan 0.000 0.437 219 D N 0.231 120.620 120.400 -0.019 0.000 2.371 219 D HA -0.177 4.463 4.640 0.001 0.000 0.221 219 D C 0.271 176.564 176.300 -0.011 0.000 0.986 219 D CA 0.311 54.293 54.000 -0.030 0.000 0.899 219 D CB -0.735 40.017 40.800 -0.080 0.000 0.902 219 D HN 0.273 nan 8.370 nan 0.000 0.530 220 N N -0.637 118.070 118.700 0.012 0.000 2.714 220 N HA -0.253 4.488 4.740 0.001 0.000 0.250 220 N C -0.790 174.702 175.510 -0.030 0.000 1.117 220 N CA 0.871 53.919 53.050 -0.002 0.000 0.719 220 N CB -1.191 37.304 38.487 0.014 0.000 1.081 220 N HN 0.268 nan 8.380 nan 0.000 0.557 221 K N 0.784 121.150 120.400 -0.058 0.000 2.466 221 K HA 0.077 4.398 4.320 0.001 0.000 0.278 221 K C -0.088 176.457 176.600 -0.091 0.000 1.048 221 K CA 0.672 56.874 56.287 -0.142 0.000 1.088 221 K CB 0.060 32.357 32.500 -0.338 0.000 0.884 221 K HN 0.303 nan 8.250 nan 0.000 0.478 222 T N 0.879 115.389 114.554 -0.073 0.000 2.918 222 T HA 0.689 5.039 4.350 0.001 0.000 0.286 222 T C -0.181 174.527 174.700 0.013 0.000 1.026 222 T CA -0.640 61.444 62.100 -0.026 0.000 1.031 222 T CB 1.396 70.251 68.868 -0.022 0.000 1.046 222 T HN 0.444 nan 8.240 nan 0.000 0.479 223 V N -1.318 118.628 119.914 0.053 0.000 3.040 223 V HA 0.658 4.778 4.120 0.001 0.000 0.312 223 V C -0.847 175.291 176.094 0.073 0.000 1.115 223 V CA -1.251 61.110 62.300 0.103 0.000 0.998 223 V CB 1.746 33.682 31.823 0.189 0.000 1.042 223 V HN 0.970 nan 8.190 nan 0.000 0.433 224 D N 2.172 122.619 120.400 0.078 0.000 2.342 224 D HA 0.259 4.900 4.640 0.001 0.000 0.260 224 D C 1.526 177.884 176.300 0.096 0.000 1.278 224 D CA 0.820 54.862 54.000 0.070 0.000 0.910 224 D CB 1.379 42.216 40.800 0.062 0.000 1.079 224 D HN 0.918 nan 8.370 nan 0.000 0.496 225 S N 3.811 119.581 115.700 0.117 0.000 2.383 225 S HA -0.267 4.204 4.470 0.001 0.000 0.229 225 S C 1.801 176.477 174.600 0.126 0.000 1.030 225 S CA 0.906 59.190 58.200 0.140 0.000 1.002 225 S CB -0.202 63.118 63.200 0.200 0.000 0.829 225 S HN 0.554 nan 8.310 nan 0.000 0.467 226 K N 1.117 121.616 120.400 0.166 0.000 2.283 226 K HA -0.033 4.288 4.320 0.001 0.000 0.202 226 K C 1.894 178.519 176.600 0.042 0.000 1.048 226 K CA 1.407 57.751 56.287 0.095 0.000 0.948 226 K CB -0.127 32.460 32.500 0.145 0.000 0.742 226 K HN 0.635 nan 8.250 nan 0.000 0.458 227 S N -1.177 114.555 115.700 0.053 0.000 2.604 227 S HA 0.107 4.578 4.470 0.001 0.000 0.235 227 S C 0.313 174.931 174.600 0.031 0.000 1.043 227 S CA -0.620 57.601 58.200 0.035 0.000 0.997 227 S CB 0.471 63.696 63.200 0.041 0.000 0.956 227 S HN 0.021 nan 8.310 nan 0.000 0.535 228 V N 2.720 122.663 119.914 0.047 0.000 2.775 228 V HA 0.435 4.556 4.120 0.001 0.000 0.299 228 V C -0.715 175.381 176.094 0.003 0.000 1.062 228 V CA -0.281 62.054 62.300 0.058 0.000 1.063 228 V CB 1.147 33.046 31.823 0.126 0.000 0.994 228 V HN 0.401 nan 8.190 nan 0.000 0.483 229 K N 6.638 127.025 120.400 -0.023 0.000 2.221 229 K HA 0.610 4.930 4.320 0.001 0.000 0.258 229 K C -1.124 175.373 176.600 -0.172 0.000 0.944 229 K CA -0.463 55.770 56.287 -0.089 0.000 0.823 229 K CB 2.090 34.551 32.500 -0.065 0.000 1.113 229 K HN 0.562 nan 8.250 nan 0.000 0.431 230 I N 2.207 122.617 120.570 -0.266 0.000 2.441 230 I HA 0.245 4.415 4.170 0.001 0.000 0.295 230 I C -0.381 175.529 176.117 -0.345 0.000 0.994 230 I CA -0.639 60.400 61.300 -0.435 0.000 1.144 230 I CB 1.818 39.475 38.000 -0.573 0.000 1.314 230 I HN 0.483 nan 8.210 nan 0.000 0.445 231 E N 5.039 125.047 120.200 -0.320 0.000 2.210 231 E HA 0.516 4.866 4.350 0.001 0.000 0.266 231 E C -1.372 175.027 176.600 -0.335 0.000 0.883 231 E CA -0.789 55.455 56.400 -0.260 0.000 0.761 231 E CB 3.142 32.773 29.700 -0.115 0.000 1.156 231 E HN 0.213 nan 8.360 nan 0.000 0.412 232 V N 3.812 123.499 119.914 -0.379 0.000 2.347 232 V HA 0.184 4.304 4.120 0.001 0.000 0.280 232 V C -0.502 175.297 176.094 -0.492 0.000 1.021 232 V CA -0.645 61.442 62.300 -0.356 0.000 0.847 232 V CB 0.837 32.524 31.823 -0.227 0.000 0.990 232 V HN 0.660 nan 8.190 nan 0.000 0.444 233 H N 6.309 125.081 119.070 -0.497 0.000 2.638 233 H HA 0.513 5.070 4.556 0.001 0.000 0.303 233 H C -0.730 174.355 175.328 -0.404 0.000 1.034 233 H CA -0.276 55.468 56.048 -0.507 0.000 1.225 233 H CB 1.596 30.787 29.762 -0.951 0.000 1.394 233 H HN 0.433 nan 8.280 nan 0.000 0.477 234 L N 2.670 123.782 121.223 -0.185 0.000 2.334 234 L HA 0.393 4.734 4.340 0.001 0.000 0.273 234 L C 0.488 177.349 176.870 -0.016 0.000 1.013 234 L CA -0.841 53.876 54.840 -0.204 0.000 0.816 234 L CB 2.079 43.787 42.059 -0.585 0.000 1.278 234 L HN 0.524 nan 8.230 nan 0.000 0.431 235 T N -2.275 112.328 114.554 0.082 0.000 2.829 235 T HA 0.554 4.905 4.350 0.001 0.000 0.280 235 T C -0.055 174.794 174.700 0.249 0.000 0.999 235 T CA -0.772 61.417 62.100 0.147 0.000 0.983 235 T CB 1.551 70.484 68.868 0.109 0.000 0.968 235 T HN 0.648 nan 8.240 nan 0.000 0.446 236 T N 0.534 115.216 114.554 0.213 0.000 2.874 236 T HA 0.436 4.787 4.350 0.001 0.000 0.281 236 T C 1.170 175.916 174.700 0.078 0.000 0.994 236 T CA -0.885 61.303 62.100 0.146 0.000 1.015 236 T CB 1.367 70.277 68.868 0.069 0.000 1.028 236 T HN 0.633 nan 8.240 nan 0.000 0.523 237 K N 0.823 121.239 120.400 0.026 0.000 1.984 237 K HA -0.103 4.217 4.320 0.001 0.000 0.209 237 K C 2.204 178.821 176.600 0.029 0.000 1.046 237 K CA 1.968 58.272 56.287 0.029 0.000 0.934 237 K CB -0.313 32.191 32.500 0.007 0.000 0.717 237 K HN 0.749 nan 8.250 nan 0.000 0.438 238 N N -0.662 118.047 118.700 0.016 0.000 2.135 238 N HA 0.000 4.741 4.740 0.001 0.000 0.186 238 N C 0.800 176.324 175.510 0.022 0.000 1.027 238 N CA 0.848 53.908 53.050 0.016 0.000 0.849 238 N CB 0.194 38.686 38.487 0.008 0.000 1.002 238 N HN 0.218 nan 8.380 nan 0.000 0.425 239 G N 0.000 108.815 108.800 0.025 0.000 5.446 239 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 239 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 239 G CA 0.000 45.117 45.100 0.028 0.000 0.502 239 G HN 0.000 nan 8.290 nan 0.000 0.925