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 3on3_1_B DATA FIRST_RESID 2 DATA SEQUENCE AGRYEIRFSG AGGQGLILAG VIXAEAASIY DGKQAVQSQS YGPXXRGGAS DATA SEQUENCE KSEVIISDGP VDXXXXTQCD ALLALTQEAC DKYSADLKEG GVLLVDSDLV DATA SEQUENCE TKLPPGNYQT TAFNIINTAK NDVGREIVAN IVALGAXVAL TGVVSKEAAE DATA SEQUENCE KAVLSRVPEA FVELNRKAFQ XGFEKALAAK K 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.606 177.584 0.037 0.000 1.274 2 A CA 0.000 52.053 52.037 0.028 0.000 0.836 2 A CB 0.000 19.015 19.000 0.024 0.000 0.831 3 G N -2.671 106.155 108.800 0.044 0.000 2.535 3 G HA2 0.661 4.621 3.960 -0.001 0.000 0.662 3 G HA3 0.661 4.621 3.960 -0.001 0.000 0.662 3 G C -0.494 174.453 174.900 0.078 0.000 1.417 3 G CA 0.518 45.651 45.100 0.055 0.000 0.866 3 G HN 2.250 nan 8.290 nan 0.000 0.647 4 R N -0.042 120.500 120.500 0.071 0.000 2.490 4 R HA 0.740 5.079 4.340 -0.001 0.000 0.280 4 R C -0.479 175.900 176.300 0.131 0.000 1.077 4 R CA 0.226 56.377 56.100 0.086 0.000 1.065 4 R CB 0.861 31.190 30.300 0.048 0.000 1.003 4 R HN 1.714 nan 8.270 nan 0.000 0.470 5 Y N 0.611 120.918 120.300 0.011 0.000 2.346 5 Y HA 0.421 4.970 4.550 -0.001 0.000 0.332 5 Y C -0.275 175.625 175.900 0.001 0.000 0.985 5 Y CA -0.741 57.363 58.100 0.006 0.000 1.112 5 Y CB 1.996 40.463 38.460 0.012 0.000 1.170 5 Y HN 0.850 nan 8.280 nan 0.000 0.447 6 E N 6.883 126.903 120.200 -0.301 0.000 2.158 6 E HA 0.552 4.902 4.350 -0.001 0.000 0.271 6 E C -1.552 174.889 176.600 -0.265 0.000 0.911 6 E CA -0.581 55.709 56.400 -0.182 0.000 0.767 6 E CB 1.074 30.686 29.700 -0.148 0.000 1.120 6 E HN 0.736 nan 8.360 nan 0.000 0.405 7 I N 3.829 124.320 120.570 -0.132 0.000 2.530 7 I HA 0.484 4.653 4.170 -0.001 0.000 0.297 7 I C -0.133 175.802 176.117 -0.303 0.000 1.011 7 I CA -0.875 60.279 61.300 -0.243 0.000 1.107 7 I CB 1.893 39.759 38.000 -0.222 0.000 1.285 7 I HN 0.405 nan 8.210 nan 0.000 0.436 8 R N 4.745 124.992 120.500 -0.422 0.000 2.599 8 R HA 0.582 4.922 4.340 -0.001 0.000 0.295 8 R C -1.680 174.321 176.300 -0.498 0.000 0.963 8 R CA -0.703 55.184 56.100 -0.356 0.000 0.883 8 R CB 2.074 32.197 30.300 -0.295 0.000 1.171 8 R HN 0.351 nan 8.270 nan 0.000 0.450 9 F N 1.398 121.270 119.950 -0.131 0.000 2.375 9 F HA 0.327 4.853 4.527 -0.001 0.000 0.361 9 F C 0.493 176.203 175.800 -0.149 0.000 1.117 9 F CA -0.578 57.360 58.000 -0.103 0.000 1.037 9 F CB 1.777 40.741 39.000 -0.059 0.000 1.192 9 F HN 0.445 nan 8.300 nan 0.000 0.452 10 S N 1.468 117.158 115.700 -0.015 0.000 2.600 10 S HA 1.021 5.490 4.470 -0.001 0.000 0.300 10 S C -0.205 174.415 174.600 0.034 0.000 1.087 10 S CA -0.207 57.964 58.200 -0.048 0.000 0.965 10 S CB 2.349 65.454 63.200 -0.158 0.000 1.089 10 S HN 1.023 nan 8.310 nan 0.000 0.496 11 G N 0.483 109.319 108.800 0.061 0.000 2.601 11 G HA2 0.595 4.555 3.960 -0.001 0.000 0.080 11 G HA3 0.595 4.555 3.960 -0.001 0.000 0.080 11 G C -0.846 174.085 174.900 0.051 0.000 1.046 11 G CA 0.004 45.133 45.100 0.050 0.000 1.143 11 G HN 1.479 nan 8.290 nan 0.000 0.507 12 A N -0.838 121.999 122.820 0.028 0.000 2.309 12 A HA 0.795 5.115 4.320 -0.001 0.000 0.317 12 A C 1.527 179.121 177.584 0.018 0.000 1.134 12 A CA 0.898 52.949 52.037 0.024 0.000 0.866 12 A CB 0.972 19.981 19.000 0.014 0.000 1.329 12 A HN 1.994 nan 8.150 nan 0.000 0.477 13 G N 0.055 108.866 108.800 0.019 0.000 2.459 13 G HA2 0.041 4.000 3.960 -0.001 0.000 0.217 13 G HA3 0.041 4.000 3.960 -0.001 0.000 0.217 13 G C 1.092 176.003 174.900 0.017 0.000 1.183 13 G CA 1.248 46.361 45.100 0.021 0.000 0.776 13 G HN 1.458 nan 8.290 nan 0.000 0.552 14 G N -0.500 108.307 108.800 0.012 0.000 3.379 14 G HA2 0.301 4.260 3.960 -0.001 0.000 0.253 14 G HA3 0.301 4.260 3.960 -0.001 0.000 0.253 14 G C 1.141 176.039 174.900 -0.003 0.000 1.262 14 G CA -0.154 44.949 45.100 0.006 0.000 0.959 14 G HN 0.499 nan 8.290 nan 0.000 0.524 15 Q N -0.442 119.356 119.800 -0.003 0.000 2.319 15 Q HA 0.236 4.575 4.340 -0.001 0.000 0.202 15 Q C 1.546 177.535 176.000 -0.019 0.000 0.896 15 Q CA 0.231 56.028 55.803 -0.009 0.000 0.942 15 Q CB 0.644 29.381 28.738 -0.003 0.000 1.083 15 Q HN 0.469 nan 8.270 nan 0.000 0.510 16 G N 1.057 109.843 108.800 -0.022 0.000 2.171 16 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.238 16 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.238 16 G C 0.505 175.365 174.900 -0.068 0.000 1.039 16 G CA -0.111 44.965 45.100 -0.040 0.000 0.759 16 G HN 0.230 nan 8.290 nan 0.000 0.501 17 L N -0.468 120.723 121.223 -0.053 0.000 2.141 17 L HA 0.092 4.431 4.340 -0.001 0.000 0.209 17 L C 3.002 179.796 176.870 -0.127 0.000 1.094 17 L CA 1.565 56.361 54.840 -0.074 0.000 0.763 17 L CB -1.102 40.950 42.059 -0.010 0.000 0.908 17 L HN 0.534 nan 8.230 nan 0.000 0.437 18 I N -0.491 120.033 120.570 -0.077 0.000 2.202 18 I HA -0.290 3.880 4.170 -0.001 0.000 0.242 18 I C 2.510 178.565 176.117 -0.103 0.000 1.091 18 I CA 0.679 61.941 61.300 -0.063 0.000 1.368 18 I CB -0.232 37.762 38.000 -0.010 0.000 1.058 18 I HN 0.193 nan 8.210 nan 0.000 0.410 19 L N 1.493 122.657 121.223 -0.098 0.000 2.012 19 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 19 L C 2.574 179.336 176.870 -0.180 0.000 1.073 19 L CA 2.224 57.002 54.840 -0.102 0.000 0.748 19 L CB -0.944 41.071 42.059 -0.073 0.000 0.891 19 L HN 0.199 nan 8.230 nan 0.000 0.431 20 A N -0.478 122.168 122.820 -0.290 0.000 1.883 20 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 20 A C 2.377 179.538 177.584 -0.704 0.000 1.186 20 A CA 1.767 53.493 52.037 -0.520 0.000 0.624 20 A CB -1.669 16.887 19.000 -0.741 0.000 0.822 20 A HN 0.551 nan 8.150 nan 0.000 0.444 21 G N -0.616 107.788 108.800 -0.660 0.000 2.446 21 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.217 21 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.217 21 G C 1.543 176.371 174.900 -0.119 0.000 1.168 21 G CA 1.334 46.242 45.100 -0.320 0.000 0.771 21 G HN 0.333 nan 8.290 nan 0.000 0.551 22 V N 1.421 121.271 119.914 -0.107 0.000 2.295 22 V HA -0.049 4.071 4.120 -0.001 0.000 0.246 22 V C 2.042 178.120 176.094 -0.027 0.000 1.049 22 V CA 0.768 63.043 62.300 -0.042 0.000 1.024 22 V CB -0.434 31.368 31.823 -0.034 0.000 0.648 22 V HN 0.312 nan 8.190 nan 0.000 0.447 26 E N 0.840 121.076 120.200 0.061 0.000 2.208 26 E HA 0.094 4.444 4.350 -0.001 0.000 0.193 26 E C 2.131 178.821 176.600 0.149 0.000 0.988 26 E CA 0.856 57.292 56.400 0.061 0.000 0.828 26 E CB -0.100 29.641 29.700 0.069 0.000 0.763 26 E HN 0.650 nan 8.360 nan 0.000 0.478 27 A N 1.618 124.548 122.820 0.183 0.000 1.877 27 A HA -0.141 4.179 4.320 -0.001 0.000 0.216 27 A C 2.402 180.090 177.584 0.175 0.000 1.186 27 A CA 1.725 53.899 52.037 0.229 0.000 0.620 27 A CB -0.664 18.417 19.000 0.136 0.000 0.822 27 A HN 0.296 nan 8.150 nan 0.000 0.443 28 A N -0.118 122.771 122.820 0.114 0.000 1.902 28 A HA -0.051 4.268 4.320 -0.001 0.000 0.217 28 A C 2.490 180.103 177.584 0.049 0.000 1.181 28 A CA 2.517 54.602 52.037 0.080 0.000 0.623 28 A CB -0.722 18.323 19.000 0.075 0.000 0.818 28 A HN 0.839 nan 8.150 nan 0.000 0.443 29 S N -0.418 115.294 115.700 0.020 0.000 2.433 29 S HA 0.094 4.563 4.470 -0.001 0.000 0.216 29 S C 1.873 176.418 174.600 -0.091 0.000 1.031 29 S CA 0.776 58.962 58.200 -0.023 0.000 0.931 29 S CB -0.931 62.256 63.200 -0.023 0.000 0.875 29 S HN 0.369 nan 8.310 nan 0.000 0.553 30 I N 0.576 121.033 120.570 -0.188 0.000 2.151 30 I HA -0.229 3.941 4.170 -0.001 0.000 0.243 30 I C 2.366 178.172 176.117 -0.518 0.000 1.080 30 I CA 1.927 62.968 61.300 -0.432 0.000 1.339 30 I CB -0.460 37.101 38.000 -0.732 0.000 1.039 30 I HN 0.285 nan 8.210 nan 0.000 0.409 31 Y N -0.810 119.486 120.300 -0.005 0.000 2.396 31 Y HA 0.005 4.554 4.550 -0.002 0.000 0.292 31 Y C 2.020 177.920 175.900 -0.002 0.000 1.128 31 Y CA 0.400 58.495 58.100 -0.008 0.000 1.194 31 Y CB -0.273 38.177 38.460 -0.017 0.000 1.124 31 Y HN 0.007 nan 8.280 nan 0.000 0.543 32 D N -1.015 119.462 120.400 0.128 0.000 2.350 32 D HA 0.144 4.784 4.640 -0.001 0.000 0.213 32 D C 1.649 177.974 176.300 0.041 0.000 1.031 32 D CA 1.036 55.084 54.000 0.082 0.000 0.861 32 D CB 0.132 40.978 40.800 0.077 0.000 0.926 32 D HN 0.403 nan 8.370 nan 0.000 0.520 33 G N 0.917 109.728 108.800 0.018 0.000 2.148 33 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.254 33 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.254 33 G C 0.515 175.419 174.900 0.006 0.000 0.981 33 G CA 0.483 45.585 45.100 0.003 0.000 0.670 33 G HN 0.344 nan 8.290 nan 0.000 0.528 34 K N -0.336 120.072 120.400 0.014 0.000 2.399 34 K HA 0.616 4.936 4.320 -0.001 0.000 0.247 34 K C 0.556 177.164 176.600 0.014 0.000 1.036 34 K CA -0.691 55.607 56.287 0.018 0.000 0.977 34 K CB 0.540 33.057 32.500 0.028 0.000 1.272 34 K HN 0.241 nan 8.250 nan 0.000 0.501 35 Q N -0.245 119.568 119.800 0.021 0.000 2.226 35 Q HA 0.658 4.998 4.340 -0.001 0.000 0.256 35 Q C -1.038 174.981 176.000 0.033 0.000 0.962 35 Q CA -0.871 54.945 55.803 0.020 0.000 0.887 35 Q CB 2.051 30.800 28.738 0.020 0.000 1.282 35 Q HN 0.639 nan 8.270 nan 0.000 0.449 36 A N 0.761 123.600 122.820 0.031 0.000 2.605 36 A HA 0.622 4.941 4.320 -0.001 0.000 0.294 36 A C -1.751 175.856 177.584 0.038 0.000 1.062 36 A CA -0.564 51.500 52.037 0.045 0.000 0.682 36 A CB 1.978 21.011 19.000 0.055 0.000 1.278 36 A HN 0.398 nan 8.150 nan 0.000 0.410 37 V N 1.787 121.728 119.914 0.046 0.000 2.638 37 V HA 0.707 4.827 4.120 -0.001 0.000 0.306 37 V C -1.137 174.987 176.094 0.049 0.000 1.052 37 V CA -0.370 61.953 62.300 0.040 0.000 0.885 37 V CB 1.700 33.543 31.823 0.033 0.000 0.999 37 V HN 0.978 nan 8.190 nan 0.000 0.424 38 Q N 3.799 123.626 119.800 0.044 0.000 2.353 38 Q HA 0.797 5.136 4.340 -0.001 0.000 0.268 38 Q C -1.052 174.972 176.000 0.041 0.000 1.045 38 Q CA -0.217 55.616 55.803 0.049 0.000 0.811 38 Q CB 2.276 31.040 28.738 0.043 0.000 1.305 38 Q HN 1.067 nan 8.270 nan 0.000 0.447 39 S N 2.775 118.499 115.700 0.040 0.000 2.567 39 S HA 0.653 5.123 4.470 -0.001 0.000 0.270 39 S C -1.617 172.996 174.600 0.022 0.000 1.152 39 S CA -0.860 57.363 58.200 0.038 0.000 0.835 39 S CB 1.846 65.067 63.200 0.035 0.000 1.115 39 S HN 0.552 nan 8.310 nan 0.000 0.459 40 Q N 0.746 120.564 119.800 0.030 0.000 2.345 40 Q HA 0.655 4.994 4.340 -0.001 0.000 0.275 40 Q C -1.358 174.627 176.000 -0.025 0.000 1.063 40 Q CA -0.708 55.069 55.803 -0.043 0.000 0.819 40 Q CB 1.812 30.490 28.738 -0.099 0.000 1.356 40 Q HN 0.615 nan 8.270 nan 0.000 0.418 41 S N 1.392 117.025 115.700 -0.112 0.000 2.565 41 S HA 0.730 5.200 4.470 -0.001 0.000 0.290 41 S C -1.073 173.405 174.600 -0.203 0.000 1.150 41 S CA -0.374 57.808 58.200 -0.031 0.000 1.058 41 S CB 0.435 63.636 63.200 0.001 0.000 1.032 41 S HN 0.444 nan 8.310 nan 0.000 0.510 42 Y N -0.203 120.112 120.300 0.025 0.000 2.499 42 Y HA 0.686 5.235 4.550 -0.001 0.000 0.347 42 Y C 0.594 176.508 175.900 0.023 0.000 0.987 42 Y CA -0.754 57.362 58.100 0.026 0.000 1.044 42 Y CB 2.545 41.017 38.460 0.019 0.000 1.245 42 Y HN 0.857 nan 8.280 nan 0.000 0.461 43 G N 3.184 112.084 108.800 0.167 0.000 1.882 43 G HA2 0.341 4.301 3.960 -0.001 0.000 0.256 43 G HA3 0.341 4.301 3.960 -0.001 0.000 0.256 43 G C -3.104 171.837 174.900 0.069 0.000 2.065 43 G CA -1.029 44.133 45.100 0.103 0.000 0.882 43 G HN 0.342 nan 8.290 nan 0.000 0.574 48 G N -0.225 108.602 108.800 0.045 0.000 2.546 48 G HA2 0.541 4.501 3.960 -0.001 0.000 0.239 48 G HA3 0.541 4.501 3.960 -0.001 0.000 0.239 48 G C 0.473 175.386 174.900 0.021 0.000 1.476 48 G CA 0.512 45.631 45.100 0.031 0.000 1.064 48 G HN 0.563 nan 8.290 nan 0.000 0.561 49 G N -1.544 107.264 108.800 0.012 0.000 2.698 49 G HA2 0.344 4.303 3.960 -0.001 0.000 0.233 49 G HA3 0.344 4.303 3.960 -0.001 0.000 0.233 49 G C 0.367 175.276 174.900 0.014 0.000 1.352 49 G CA 0.212 45.313 45.100 0.001 0.000 0.879 49 G HN 1.977 nan 8.290 nan 0.000 0.567 50 A N -0.335 122.490 122.820 0.007 0.000 2.440 50 A HA 0.706 5.025 4.320 -0.001 0.000 0.251 50 A C 0.709 178.389 177.584 0.160 0.000 1.089 50 A CA 1.272 53.348 52.037 0.065 0.000 0.779 50 A CB 0.303 19.316 19.000 0.021 0.000 1.022 50 A HN 1.973 nan 8.150 nan 0.000 0.492 51 S N 0.627 116.442 115.700 0.192 0.000 2.632 51 S HA 0.769 5.238 4.470 -0.001 0.000 0.289 51 S C -0.645 173.973 174.600 0.030 0.000 1.115 51 S CA -0.910 57.367 58.200 0.129 0.000 0.889 51 S CB 1.945 65.151 63.200 0.010 0.000 1.116 51 S HN 0.899 nan 8.310 nan 0.000 0.486 52 K N -0.908 119.413 120.400 -0.131 0.000 2.536 52 K HA 0.772 5.091 4.320 -0.001 0.000 0.269 52 K C -1.191 175.307 176.600 -0.170 0.000 0.965 52 K CA -0.740 55.385 56.287 -0.271 0.000 0.860 52 K CB 1.789 33.866 32.500 -0.705 0.000 1.423 52 K HN 0.622 nan 8.250 nan 0.000 0.438 53 S N 0.564 116.217 115.700 -0.078 0.000 2.568 53 S HA 0.508 4.978 4.470 -0.001 0.000 0.293 53 S C -0.952 173.681 174.600 0.056 0.000 1.089 53 S CA -0.761 57.431 58.200 -0.014 0.000 0.945 53 S CB 1.649 64.858 63.200 0.014 0.000 1.077 53 S HN 0.699 nan 8.310 nan 0.000 0.485 54 E N 0.314 120.543 120.200 0.048 0.000 2.277 54 E HA 0.689 5.039 4.350 -0.001 0.000 0.266 54 E C -1.610 175.057 176.600 0.112 0.000 0.901 54 E CA -1.089 55.342 56.400 0.051 0.000 0.782 54 E CB 2.374 32.066 29.700 -0.014 0.000 1.228 54 E HN 0.475 nan 8.360 nan 0.000 0.424 55 V N 3.547 123.535 119.914 0.124 0.000 2.760 55 V HA 0.538 4.657 4.120 -0.001 0.000 0.309 55 V C -1.623 174.528 176.094 0.094 0.000 1.077 55 V CA -0.475 61.908 62.300 0.138 0.000 0.910 55 V CB 1.402 33.370 31.823 0.241 0.000 1.008 55 V HN 0.568 nan 8.190 nan 0.000 0.424 56 I N 7.327 127.946 120.570 0.083 0.000 2.436 56 I HA 0.557 4.727 4.170 -0.001 0.000 0.289 56 I C -0.653 175.520 176.117 0.094 0.000 1.010 56 I CA -0.408 60.938 61.300 0.076 0.000 1.098 56 I CB 1.933 39.960 38.000 0.044 0.000 1.266 56 I HN 0.443 nan 8.210 nan 0.000 0.434 57 I N 4.393 125.039 120.570 0.127 0.000 2.646 57 I HA 0.595 4.764 4.170 -0.001 0.000 0.299 57 I C -0.199 175.980 176.117 0.104 0.000 1.036 57 I CA -0.366 61.001 61.300 0.112 0.000 1.074 57 I CB 2.241 40.316 38.000 0.124 0.000 1.258 57 I HN 0.534 nan 8.210 nan 0.000 0.430 58 S N 2.234 117.976 115.700 0.070 0.000 2.552 58 S HA 0.225 4.694 4.470 -0.001 0.000 0.272 58 S C -0.130 174.493 174.600 0.040 0.000 1.150 58 S CA -0.621 57.615 58.200 0.059 0.000 0.849 58 S CB 1.498 64.732 63.200 0.055 0.000 1.113 58 S HN 0.678 nan 8.310 nan 0.000 0.458 59 D N 1.841 122.261 120.400 0.033 0.000 2.263 59 D HA 0.090 4.729 4.640 -0.001 0.000 0.208 59 D C 1.042 177.355 176.300 0.021 0.000 0.971 59 D CA 1.308 55.322 54.000 0.024 0.000 0.867 59 D CB -0.037 40.776 40.800 0.020 0.000 0.929 59 D HN 0.571 nan 8.370 nan 0.000 0.492 60 G N 0.072 108.886 108.800 0.024 0.000 2.990 60 G HA2 0.424 4.383 3.960 -0.001 0.000 0.208 60 G HA3 0.424 4.383 3.960 -0.001 0.000 0.208 60 G C -2.667 172.245 174.900 0.021 0.000 1.334 60 G CA -0.843 44.270 45.100 0.020 0.000 1.024 60 G HN -0.133 nan 8.290 nan 0.000 0.574 61 P HA 0.266 nan 4.420 nan 0.000 0.267 61 P C -0.339 176.974 177.300 0.022 0.000 1.200 61 P CA 0.012 63.123 63.100 0.018 0.000 0.772 61 P CB 1.174 32.882 31.700 0.015 0.000 0.855 62 V N 2.461 122.389 119.914 0.023 0.000 2.570 62 V HA 0.175 4.295 4.120 -0.001 0.000 0.271 62 V C -0.166 175.942 176.094 0.023 0.000 1.005 62 V CA -0.366 61.950 62.300 0.027 0.000 1.111 62 V CB 0.426 32.270 31.823 0.035 0.000 1.259 62 V HN 0.449 nan 8.190 nan 0.000 0.571 69 Q N 1.602 121.387 119.800 -0.026 0.000 2.364 69 Q HA 0.465 4.804 4.340 -0.001 0.000 0.267 69 Q C 0.392 176.348 176.000 -0.074 0.000 0.999 69 Q CA -0.209 55.573 55.803 -0.035 0.000 0.886 69 Q CB 0.611 29.337 28.738 -0.020 0.000 1.243 69 Q HN 0.810 nan 8.270 nan 0.000 0.415 70 C N 0.443 119.685 119.300 -0.096 0.000 2.335 70 C HA 0.368 4.828 4.460 -0.001 0.000 0.363 70 C C 0.862 175.724 174.990 -0.213 0.000 1.198 70 C CA -0.624 58.294 59.018 -0.166 0.000 2.279 70 C CB 0.714 28.351 27.740 -0.172 0.000 2.334 70 C HN 0.843 nan 8.230 nan 0.000 0.559 71 D N 0.761 120.936 120.400 -0.375 0.000 2.327 71 D HA 0.262 4.902 4.640 -0.001 0.000 0.205 71 D C 0.659 176.769 176.300 -0.316 0.000 0.989 71 D CA 1.071 54.794 54.000 -0.461 0.000 0.873 71 D CB 0.672 40.812 40.800 -1.099 0.000 0.955 71 D HN 0.886 nan 8.370 nan 0.000 0.515 72 A N 0.740 123.383 122.820 -0.296 0.000 2.574 72 A HA 0.592 4.911 4.320 -0.001 0.000 0.297 72 A C -1.950 175.494 177.584 -0.234 0.000 1.062 72 A CA -0.585 51.343 52.037 -0.182 0.000 0.686 72 A CB 1.928 20.884 19.000 -0.073 0.000 1.285 72 A HN 0.068 nan 8.150 nan 0.000 0.403 73 L N 1.666 122.759 121.223 -0.216 0.000 2.470 73 L HA 0.765 5.104 4.340 -0.001 0.000 0.268 73 L C -1.722 175.021 176.870 -0.212 0.000 0.964 73 L CA -0.484 54.209 54.840 -0.245 0.000 0.839 73 L CB 1.849 43.779 42.059 -0.215 0.000 1.276 73 L HN 0.836 nan 8.230 nan 0.000 0.403 74 L N 5.201 126.280 121.223 -0.241 0.000 2.289 74 L HA 0.921 5.260 4.340 -0.001 0.000 0.285 74 L C -0.541 176.279 176.870 -0.083 0.000 1.049 74 L CA 0.144 54.904 54.840 -0.134 0.000 0.804 74 L CB 1.426 43.443 42.059 -0.069 0.000 1.195 74 L HN 0.804 nan 8.230 nan 0.000 0.428 75 A N 5.780 128.565 122.820 -0.059 0.000 2.375 75 A HA 0.501 4.821 4.320 -0.001 0.000 0.291 75 A C 0.177 177.742 177.584 -0.031 0.000 1.160 75 A CA -0.483 51.539 52.037 -0.024 0.000 0.747 75 A CB 0.637 19.627 19.000 -0.018 0.000 1.170 75 A HN 0.892 nan 8.150 nan 0.000 0.458 76 L N 1.546 122.760 121.223 -0.014 0.000 2.509 76 L HA 0.114 4.453 4.340 -0.001 0.000 0.222 76 L C 1.197 178.053 176.870 -0.025 0.000 1.123 76 L CA 1.224 56.045 54.840 -0.031 0.000 0.856 76 L CB 0.073 42.121 42.059 -0.019 0.000 0.985 76 L HN 0.848 nan 8.230 nan 0.000 0.456 77 T N -5.820 108.730 114.554 -0.007 0.000 2.906 77 T HA 0.219 4.568 4.350 -0.001 0.000 0.295 77 T C 0.354 175.050 174.700 -0.006 0.000 1.061 77 T CA -0.687 61.409 62.100 -0.006 0.000 1.000 77 T CB 2.453 71.323 68.868 0.004 0.000 1.103 77 T HN -0.177 nan 8.240 nan 0.000 0.486 78 Q N 0.827 120.619 119.800 -0.013 0.000 2.077 78 Q HA -0.175 4.164 4.340 -0.001 0.000 0.206 78 Q C 1.756 177.743 176.000 -0.022 0.000 0.989 78 Q CA 2.372 58.165 55.803 -0.017 0.000 0.853 78 Q CB -0.573 28.155 28.738 -0.017 0.000 0.907 78 Q HN 0.844 nan 8.270 nan 0.000 0.418 79 E N 0.110 120.297 120.200 -0.022 0.000 2.065 79 E HA -0.230 4.120 4.350 -0.001 0.000 0.201 79 E C 1.839 178.410 176.600 -0.048 0.000 1.016 79 E CA 1.713 58.090 56.400 -0.038 0.000 0.818 79 E CB -0.796 28.889 29.700 -0.027 0.000 0.749 79 E HN 0.500 nan 8.360 nan 0.000 0.453 80 A N 0.132 122.963 122.820 0.017 0.000 1.902 80 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 80 A C 2.491 180.136 177.584 0.101 0.000 1.181 80 A CA 1.572 53.685 52.037 0.128 0.000 0.623 80 A CB -1.180 17.920 19.000 0.166 0.000 0.818 80 A HN 0.475 nan 8.150 nan 0.000 0.443 81 C N -0.392 118.924 119.300 0.027 0.000 2.453 81 C HA -0.101 4.358 4.460 -0.001 0.000 0.277 81 C C 2.342 177.311 174.990 -0.035 0.000 1.262 81 C CA 1.449 60.464 59.018 -0.006 0.000 1.718 81 C CB -1.330 26.395 27.740 -0.025 0.000 2.031 81 C HN 0.652 nan 8.230 nan 0.000 0.480 82 D N 0.391 120.760 120.400 -0.052 0.000 2.092 82 D HA -0.182 4.457 4.640 -0.001 0.000 0.193 82 D C 2.163 178.390 176.300 -0.122 0.000 0.994 82 D CA 1.522 55.481 54.000 -0.070 0.000 0.828 82 D CB -0.574 40.185 40.800 -0.068 0.000 0.963 82 D HN 0.606 nan 8.370 nan 0.000 0.450 83 K N -0.864 119.402 120.400 -0.224 0.000 2.097 83 K HA -0.144 4.176 4.320 -0.001 0.000 0.206 83 K C 1.395 177.724 176.600 -0.453 0.000 1.049 83 K CA 1.090 57.114 56.287 -0.439 0.000 0.933 83 K CB 0.039 32.078 32.500 -0.768 0.000 0.717 83 K HN 0.168 nan 8.250 nan 0.000 0.442 84 Y N -0.564 119.700 120.300 -0.059 0.000 2.444 84 Y HA 0.090 4.640 4.550 -0.001 0.000 0.252 84 Y C 2.315 178.156 175.900 -0.099 0.000 1.091 84 Y CA 0.360 58.415 58.100 -0.074 0.000 1.276 84 Y CB 0.284 38.695 38.460 -0.081 0.000 1.170 84 Y HN 0.145 nan 8.280 nan 0.000 0.517 85 S N 0.200 115.904 115.700 0.007 0.000 2.419 85 S HA -0.200 4.269 4.470 -0.001 0.000 0.233 85 S C 2.222 176.797 174.600 -0.043 0.000 1.016 85 S CA 0.937 59.072 58.200 -0.108 0.000 0.974 85 S CB -0.579 62.532 63.200 -0.148 0.000 0.786 85 S HN 0.306 nan 8.310 nan 0.000 0.492 86 A N 2.122 124.954 122.820 0.020 0.000 2.024 86 A HA -0.111 4.208 4.320 -0.001 0.000 0.220 86 A C 1.853 179.469 177.584 0.054 0.000 1.164 86 A CA 1.646 53.716 52.037 0.055 0.000 0.643 86 A CB -0.646 18.373 19.000 0.031 0.000 0.806 86 A HN 0.584 nan 8.150 nan 0.000 0.451 87 D N -0.892 119.530 120.400 0.036 0.000 2.234 87 D HA 0.020 4.659 4.640 -0.001 0.000 0.205 87 D C 0.722 177.023 176.300 0.002 0.000 0.962 87 D CA 0.131 54.145 54.000 0.023 0.000 0.855 87 D CB -0.358 40.459 40.800 0.029 0.000 0.951 87 D HN 0.397 nan 8.370 nan 0.000 0.500 88 L N 2.528 123.737 121.223 -0.024 0.000 2.534 88 L HA 0.026 4.365 4.340 -0.001 0.000 0.271 88 L C 0.550 177.480 176.870 0.099 0.000 1.178 88 L CA -0.447 54.367 54.840 -0.044 0.000 0.907 88 L CB 0.127 42.058 42.059 -0.213 0.000 1.164 88 L HN -0.083 nan 8.230 nan 0.000 0.482 89 K N 4.025 124.458 120.400 0.055 0.000 2.380 89 K HA 0.074 4.394 4.320 -0.001 0.000 0.267 89 K C -0.017 176.674 176.600 0.152 0.000 0.990 89 K CA -0.328 56.005 56.287 0.075 0.000 0.946 89 K CB 0.401 32.908 32.500 0.011 0.000 0.937 89 K HN 0.678 nan 8.250 nan 0.000 0.491 90 E N 0.856 121.104 120.200 0.079 0.000 2.415 90 E HA -0.024 4.325 4.350 -0.001 0.000 0.263 90 E C 0.589 177.202 176.600 0.021 0.000 0.995 90 E CA 1.267 57.666 56.400 -0.002 0.000 0.915 90 E CB 0.121 29.782 29.700 -0.066 0.000 0.951 90 E HN 0.907 nan 8.360 nan 0.000 0.449 91 G N 3.027 111.838 108.800 0.020 0.000 2.179 91 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.260 91 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.260 91 G C 0.530 175.487 174.900 0.095 0.000 0.977 91 G CA 0.129 45.256 45.100 0.045 0.000 0.641 91 G HN 0.830 nan 8.290 nan 0.000 0.533 92 G N -0.982 107.907 108.800 0.149 0.000 2.634 92 G HA2 0.537 4.496 3.960 -0.001 0.000 0.255 92 G HA3 0.537 4.496 3.960 -0.001 0.000 0.255 92 G C 0.301 175.259 174.900 0.096 0.000 1.205 92 G CA 0.166 45.323 45.100 0.096 0.000 0.884 92 G HN 0.902 nan 8.290 nan 0.000 0.549 93 V N 0.956 120.892 119.914 0.037 0.000 2.508 93 V HA 0.231 4.350 4.120 -0.001 0.000 0.281 93 V C -0.036 176.033 176.094 -0.041 0.000 1.041 93 V CA -0.209 62.105 62.300 0.023 0.000 1.016 93 V CB 0.977 32.824 31.823 0.040 0.000 0.984 93 V HN 0.528 nan 8.190 nan 0.000 0.478 94 L N 7.592 128.796 121.223 -0.032 0.000 2.342 94 L HA 0.639 4.978 4.340 -0.001 0.000 0.276 94 L C -0.952 175.886 176.870 -0.053 0.000 0.997 94 L CA -0.320 54.461 54.840 -0.099 0.000 0.838 94 L CB 1.403 43.367 42.059 -0.159 0.000 1.224 94 L HN 0.595 nan 8.230 nan 0.000 0.416 95 L N 7.294 128.477 121.223 -0.067 0.000 2.305 95 L HA 0.841 5.180 4.340 -0.001 0.000 0.284 95 L C -0.803 176.022 176.870 -0.075 0.000 1.013 95 L CA -0.384 54.429 54.840 -0.044 0.000 0.819 95 L CB 1.668 43.714 42.059 -0.023 0.000 1.227 95 L HN 0.512 nan 8.230 nan 0.000 0.417 96 V N 1.210 121.076 119.914 -0.080 0.000 3.074 96 V HA 0.637 4.756 4.120 -0.001 0.000 0.314 96 V C -0.751 175.248 176.094 -0.159 0.000 1.117 96 V CA -0.816 61.426 62.300 -0.097 0.000 1.014 96 V CB 1.886 33.670 31.823 -0.064 0.000 1.057 96 V HN 0.804 nan 8.190 nan 0.000 0.438 97 D N 1.468 121.776 120.400 -0.153 0.000 2.308 97 D HA 0.238 4.877 4.640 -0.001 0.000 0.251 97 D C 1.166 177.404 176.300 -0.103 0.000 1.127 97 D CA 0.597 54.488 54.000 -0.182 0.000 0.876 97 D CB 2.177 42.887 40.800 -0.148 0.000 1.176 97 D HN 0.887 nan 8.370 nan 0.000 0.446 98 S N 2.572 118.220 115.700 -0.086 0.000 2.470 98 S HA -0.083 4.386 4.470 -0.001 0.000 0.225 98 S C 1.099 175.689 174.600 -0.017 0.000 1.006 98 S CA 0.268 58.451 58.200 -0.028 0.000 0.934 98 S CB 0.262 63.468 63.200 0.011 0.000 0.778 98 S HN 0.466 nan 8.310 nan 0.000 0.517 99 D N 1.705 122.091 120.400 -0.023 0.000 2.123 99 D HA 0.086 4.726 4.640 -0.001 0.000 0.200 99 D C 1.764 178.054 176.300 -0.017 0.000 0.976 99 D CA 1.019 55.011 54.000 -0.013 0.000 0.831 99 D CB -0.041 40.752 40.800 -0.012 0.000 0.974 99 D HN 0.392 nan 8.370 nan 0.000 0.469 100 L N -0.025 121.182 121.223 -0.027 0.000 2.425 100 L HA 0.075 4.414 4.340 -0.001 0.000 0.215 100 L C 0.716 177.573 176.870 -0.022 0.000 1.065 100 L CA 0.198 55.024 54.840 -0.023 0.000 0.842 100 L CB 0.699 42.742 42.059 -0.027 0.000 1.033 100 L HN -0.258 nan 8.230 nan 0.000 0.474 101 V N 0.852 120.749 119.914 -0.028 0.000 2.258 101 V HA 0.063 4.182 4.120 -0.001 0.000 0.258 101 V C 1.258 177.343 176.094 -0.015 0.000 1.121 101 V CA 0.506 62.792 62.300 -0.023 0.000 0.942 101 V CB 0.236 32.041 31.823 -0.031 0.000 1.170 101 V HN 0.426 nan 8.190 nan 0.000 0.487 102 T N -0.131 114.417 114.554 -0.009 0.000 3.037 102 T HA 0.172 4.521 4.350 -0.001 0.000 0.252 102 T C 0.920 175.620 174.700 0.000 0.000 1.073 102 T CA 0.590 62.688 62.100 -0.003 0.000 1.091 102 T CB 0.032 68.898 68.868 -0.003 0.000 0.935 102 T HN 0.571 nan 8.240 nan 0.000 0.488 103 K N 1.452 121.851 120.400 -0.002 0.000 2.292 103 K HA 0.707 5.026 4.320 -0.001 0.000 0.270 103 K C -0.629 175.974 176.600 0.006 0.000 1.062 103 K CA -0.812 55.477 56.287 0.002 0.000 0.916 103 K CB 0.228 32.728 32.500 -0.001 0.000 1.166 103 K HN 0.249 nan 8.250 nan 0.000 0.458 104 L N 4.187 125.419 121.223 0.015 0.000 2.371 104 L HA 0.460 4.799 4.340 -0.001 0.000 0.272 104 L C -1.583 175.313 176.870 0.042 0.000 1.124 104 L CA -2.022 52.834 54.840 0.027 0.000 0.816 104 L CB 1.097 43.178 42.059 0.036 0.000 1.129 104 L HN 0.673 nan 8.230 nan 0.000 0.448 105 P HA 0.279 nan 4.420 nan 0.000 0.272 105 P C -2.648 174.728 177.300 0.126 0.000 1.230 105 P CA -1.030 62.126 63.100 0.092 0.000 0.788 105 P CB -0.455 31.311 31.700 0.110 0.000 0.949 106 P HA 0.487 nan 4.420 nan 0.000 0.275 106 P C -0.045 177.306 177.300 0.085 0.000 1.228 106 P CA 0.410 63.549 63.100 0.065 0.000 0.786 106 P CB 0.433 32.154 31.700 0.034 0.000 0.927 107 G N 1.200 109.964 108.800 -0.060 0.000 2.335 107 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.592 107 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.592 107 G C -1.428 173.128 174.900 -0.573 0.000 1.442 107 G CA -1.009 43.883 45.100 -0.346 0.000 0.976 107 G HN 0.436 nan 8.290 nan 0.000 0.652 108 N N 0.460 118.750 118.700 -0.683 0.000 2.406 108 N HA 0.655 5.394 4.740 -0.001 0.000 0.251 108 N C -1.125 173.970 175.510 -0.692 0.000 1.069 108 N CA 0.195 52.947 53.050 -0.496 0.000 0.947 108 N CB 0.368 38.691 38.487 -0.274 0.000 1.111 108 N HN 0.445 nan 8.380 nan 0.000 0.497 109 Y N -0.218 120.078 120.300 -0.007 0.000 2.534 109 Y HA 0.287 4.836 4.550 -0.001 0.000 0.345 109 Y C -0.027 175.871 175.900 -0.004 0.000 1.031 109 Y CA -1.030 57.065 58.100 -0.008 0.000 1.022 109 Y CB 1.279 39.733 38.460 -0.010 0.000 1.292 109 Y HN 0.196 nan 8.280 nan 0.000 0.459 110 Q N 2.528 122.422 119.800 0.156 0.000 2.409 110 Q HA 0.178 4.517 4.340 -0.001 0.000 0.240 110 Q C -0.584 175.470 176.000 0.090 0.000 1.226 110 Q CA 0.233 56.090 55.803 0.091 0.000 0.895 110 Q CB 0.073 28.851 28.738 0.065 0.000 1.491 110 Q HN 0.616 nan 8.270 nan 0.000 0.509 111 T N 2.228 116.834 114.554 0.087 0.000 2.767 111 T HA 0.423 4.772 4.350 -0.001 0.000 0.284 111 T C 0.064 174.795 174.700 0.052 0.000 0.973 111 T CA -0.251 61.891 62.100 0.071 0.000 0.996 111 T CB 1.078 69.999 68.868 0.087 0.000 0.927 111 T HN 0.250 nan 8.240 nan 0.000 0.456 112 T N 2.620 117.203 114.554 0.048 0.000 2.861 112 T HA 0.730 5.079 4.350 -0.001 0.000 0.287 112 T C -0.775 173.972 174.700 0.079 0.000 1.003 112 T CA -0.665 61.477 62.100 0.070 0.000 0.977 112 T CB 1.537 70.456 68.868 0.086 0.000 0.996 112 T HN 0.729 nan 8.240 nan 0.000 0.448 113 A N 3.221 126.106 122.820 0.108 0.000 2.381 113 A HA 0.913 5.232 4.320 -0.001 0.000 0.299 113 A C -1.089 176.610 177.584 0.192 0.000 1.049 113 A CA -0.835 51.250 52.037 0.079 0.000 0.715 113 A CB 0.764 19.787 19.000 0.038 0.000 1.222 113 A HN 0.881 nan 8.150 nan 0.000 0.428 114 F N 0.823 120.769 119.950 -0.006 0.000 2.745 114 F HA 0.596 5.122 4.527 -0.001 0.000 0.316 114 F C -0.265 175.535 175.800 -0.001 0.000 1.155 114 F CA -1.240 56.757 58.000 -0.006 0.000 0.937 114 F CB 1.148 40.142 39.000 -0.011 0.000 1.361 114 F HN 0.386 nan 8.300 nan 0.000 0.472 115 N N 2.065 120.875 118.700 0.184 0.000 3.193 115 N HA 0.074 4.814 4.740 -0.001 0.000 0.312 115 N C 0.740 176.227 175.510 -0.037 0.000 1.261 115 N CA 0.116 53.191 53.050 0.042 0.000 1.208 115 N CB -0.433 38.117 38.487 0.106 0.000 1.471 115 N HN 0.883 nan 8.380 nan 0.000 0.548 116 I N 0.267 120.580 120.570 -0.429 0.000 2.118 116 I HA -0.343 3.826 4.170 -0.001 0.000 0.241 116 I C 1.843 177.905 176.117 -0.092 0.000 1.070 116 I CA 1.362 62.426 61.300 -0.393 0.000 1.327 116 I CB -0.121 37.583 38.000 -0.494 0.000 1.034 116 I HN 0.268 nan 8.210 nan 0.000 0.405 117 I N 0.369 120.887 120.570 -0.086 0.000 2.315 117 I HA -0.285 3.885 4.170 -0.001 0.000 0.248 117 I C 2.357 178.474 176.117 -0.001 0.000 1.117 117 I CA 1.410 62.689 61.300 -0.035 0.000 1.404 117 I CB -0.455 37.523 38.000 -0.037 0.000 1.071 117 I HN 0.287 nan 8.210 nan 0.000 0.419 118 N N -0.307 118.399 118.700 0.010 0.000 2.354 118 N HA -0.113 4.626 4.740 -0.001 0.000 0.179 118 N C 1.716 177.259 175.510 0.055 0.000 1.021 118 N CA 1.298 54.366 53.050 0.030 0.000 0.887 118 N CB 0.186 38.692 38.487 0.031 0.000 0.974 118 N HN 0.288 nan 8.380 nan 0.000 0.437 119 T N 1.011 115.620 114.554 0.092 0.000 2.622 119 T HA -0.126 4.223 4.350 -0.001 0.000 0.266 119 T C 1.953 176.702 174.700 0.082 0.000 1.047 119 T CA 1.601 63.773 62.100 0.120 0.000 1.159 119 T CB -0.429 68.577 68.868 0.229 0.000 0.863 119 T HN 0.360 nan 8.240 nan 0.000 0.422 120 A N 1.485 124.347 122.820 0.070 0.000 1.892 120 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 120 A C 2.249 179.850 177.584 0.028 0.000 1.188 120 A CA 2.095 54.160 52.037 0.046 0.000 0.631 120 A CB -0.568 18.449 19.000 0.029 0.000 0.822 120 A HN 0.458 nan 8.150 nan 0.000 0.447 121 K N -1.164 119.249 120.400 0.022 0.000 2.031 121 K HA -0.113 4.206 4.320 -0.001 0.000 0.205 121 K C 1.523 178.135 176.600 0.019 0.000 1.049 121 K CA 1.480 57.775 56.287 0.013 0.000 0.939 121 K CB -0.141 32.364 32.500 0.008 0.000 0.717 121 K HN 0.478 nan 8.250 nan 0.000 0.438 122 N N 0.372 119.089 118.700 0.027 0.000 2.439 122 N HA -0.049 4.691 4.740 -0.001 0.000 0.176 122 N C 1.049 176.577 175.510 0.030 0.000 1.029 122 N CA 0.765 53.831 53.050 0.027 0.000 0.886 122 N CB 0.180 38.683 38.487 0.027 0.000 1.057 122 N HN 0.182 nan 8.380 nan 0.000 0.437 123 D N 0.635 121.057 120.400 0.038 0.000 2.144 123 D HA -0.007 4.632 4.640 -0.001 0.000 0.207 123 D C 2.087 178.410 176.300 0.038 0.000 0.970 123 D CA 0.684 54.707 54.000 0.038 0.000 0.853 123 D CB -0.248 40.579 40.800 0.045 0.000 1.007 123 D HN -0.058 nan 8.370 nan 0.000 0.469 124 V N -0.102 119.837 119.914 0.043 0.000 2.591 124 V HA 0.109 4.228 4.120 -0.001 0.000 0.249 124 V C 1.743 177.858 176.094 0.036 0.000 1.053 124 V CA 1.280 63.606 62.300 0.043 0.000 1.068 124 V CB -0.572 31.279 31.823 0.047 0.000 0.689 124 V HN 0.460 nan 8.190 nan 0.000 0.462 125 G N 0.925 109.742 108.800 0.028 0.000 2.137 125 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.237 125 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.237 125 G C 0.319 175.225 174.900 0.009 0.000 1.002 125 G CA 0.379 45.492 45.100 0.022 0.000 0.702 125 G HN 0.555 nan 8.290 nan 0.000 0.515 126 R N 0.141 120.639 120.500 -0.004 0.000 2.721 126 R HA 0.377 4.717 4.340 -0.001 0.000 0.272 126 R C 1.071 177.347 176.300 -0.041 0.000 1.721 126 R CA -0.108 55.967 56.100 -0.041 0.000 1.325 126 R CB 0.229 30.479 30.300 -0.083 0.000 1.271 126 R HN 0.290 nan 8.270 nan 0.000 0.556 127 E N 3.196 123.377 120.200 -0.032 0.000 2.108 127 E HA -0.256 4.093 4.350 -0.001 0.000 0.203 127 E C 1.477 178.056 176.600 -0.036 0.000 1.022 127 E CA 2.318 58.703 56.400 -0.025 0.000 0.823 127 E CB -0.041 29.646 29.700 -0.021 0.000 0.744 127 E HN 0.787 nan 8.360 nan 0.000 0.456 128 I N -0.688 119.846 120.570 -0.060 0.000 2.657 128 I HA -0.135 4.035 4.170 -0.001 0.000 0.261 128 I C 1.896 177.978 176.117 -0.059 0.000 1.212 128 I CA 0.886 62.147 61.300 -0.065 0.000 1.453 128 I CB -0.560 37.382 38.000 -0.097 0.000 1.092 128 I HN 0.002 nan 8.210 nan 0.000 0.452 129 V N -1.561 118.322 119.914 -0.052 0.000 3.499 129 V HA 0.474 4.593 4.120 -0.001 0.000 0.308 129 V C 2.379 178.478 176.094 0.007 0.000 1.319 129 V CA 0.380 62.664 62.300 -0.027 0.000 1.194 129 V CB -0.587 31.221 31.823 -0.025 0.000 1.072 129 V HN 0.310 nan 8.190 nan 0.000 0.426 130 A N 2.979 125.799 122.820 0.000 0.000 1.940 130 A HA -0.238 4.082 4.320 -0.001 0.000 0.219 130 A C 2.173 179.769 177.584 0.021 0.000 1.176 130 A CA 2.188 54.231 52.037 0.011 0.000 0.631 130 A CB -0.803 18.192 19.000 -0.008 0.000 0.814 130 A HN 0.815 nan 8.150 nan 0.000 0.446 131 N N 0.576 119.281 118.700 0.009 0.000 2.272 131 N HA -0.157 4.583 4.740 -0.001 0.000 0.185 131 N C 1.288 176.823 175.510 0.041 0.000 1.014 131 N CA 1.811 54.868 53.050 0.011 0.000 0.870 131 N CB -0.522 37.947 38.487 -0.029 0.000 0.975 131 N HN 0.413 nan 8.380 nan 0.000 0.433 132 I N 0.832 121.437 120.570 0.058 0.000 2.333 132 I HA -0.069 4.101 4.170 -0.001 0.000 0.246 132 I C 2.397 178.622 176.117 0.180 0.000 1.106 132 I CA 0.295 61.665 61.300 0.116 0.000 1.411 132 I CB -1.209 36.853 38.000 0.104 0.000 1.082 132 I HN -0.059 nan 8.210 nan 0.000 0.420 133 V N 1.919 121.920 119.914 0.145 0.000 2.278 133 V HA -0.318 3.801 4.120 -0.001 0.000 0.251 133 V C 2.878 179.092 176.094 0.199 0.000 1.062 133 V CA 2.178 64.583 62.300 0.175 0.000 1.038 133 V CB -1.399 30.522 31.823 0.163 0.000 0.646 133 V HN 0.474 nan 8.190 nan 0.000 0.447 134 A N -0.533 122.374 122.820 0.144 0.000 1.969 134 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 134 A C 2.240 179.962 177.584 0.229 0.000 1.169 134 A CA 1.660 53.785 52.037 0.146 0.000 0.635 134 A CB -0.460 18.605 19.000 0.108 0.000 0.810 134 A HN 0.432 nan 8.150 nan 0.000 0.445 135 L N -0.147 121.220 121.223 0.240 0.000 2.056 135 L HA -0.067 4.273 4.340 -0.001 0.000 0.207 135 L C 2.321 179.389 176.870 0.330 0.000 1.078 135 L CA 2.318 57.339 54.840 0.301 0.000 0.749 135 L CB -1.613 40.580 42.059 0.224 0.000 0.901 135 L HN 0.384 nan 8.230 nan 0.000 0.433 136 G N -0.134 108.833 108.800 0.278 0.000 2.418 136 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.217 136 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.217 136 G C 0.952 175.911 174.900 0.098 0.000 1.158 136 G CA 0.697 45.803 45.100 0.009 0.000 0.771 136 G HN 0.622 nan 8.290 nan 0.000 0.545 140 A N 0.553 123.386 122.820 0.022 0.000 1.873 140 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 140 A C 1.970 179.457 177.584 -0.162 0.000 1.193 140 A CA 2.582 54.428 52.037 -0.319 0.000 0.629 140 A CB -0.550 18.010 19.000 -0.732 0.000 0.826 140 A HN 0.526 nan 8.150 nan 0.000 0.447 141 L N -0.600 120.577 121.223 -0.077 0.000 2.156 141 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 141 L C 2.855 179.726 176.870 0.002 0.000 1.095 141 L CA 1.693 56.513 54.840 -0.034 0.000 0.770 141 L CB -0.640 41.420 42.059 0.001 0.000 0.914 141 L HN 0.679 nan 8.230 nan 0.000 0.439 142 T N -4.193 110.374 114.554 0.021 0.000 3.031 142 T HA 0.129 4.478 4.350 -0.001 0.000 0.254 142 T C 1.596 176.248 174.700 -0.079 0.000 1.060 142 T CA 0.500 62.605 62.100 0.008 0.000 1.135 142 T CB 0.051 68.944 68.868 0.042 0.000 0.896 142 T HN 0.374 nan 8.240 nan 0.000 0.472 143 G N 0.856 109.634 108.800 -0.035 0.000 2.258 143 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.274 143 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.274 143 G C 0.857 175.704 174.900 -0.089 0.000 1.021 143 G CA 0.503 45.584 45.100 -0.031 0.000 0.798 143 G HN 0.678 nan 8.290 nan 0.000 0.507 144 V N -0.786 119.046 119.914 -0.137 0.000 2.548 144 V HA 0.239 4.359 4.120 -0.001 0.000 0.249 144 V C 1.566 177.625 176.094 -0.059 0.000 1.055 144 V CA 2.270 64.444 62.300 -0.211 0.000 1.065 144 V CB 0.243 31.880 31.823 -0.310 0.000 0.681 144 V HN 1.172 nan 8.190 nan 0.000 0.462 145 V N -1.399 118.528 119.914 0.021 0.000 3.001 145 V HA 0.746 4.866 4.120 -0.001 0.000 0.314 145 V C -0.029 176.116 176.094 0.086 0.000 1.099 145 V CA -0.369 61.968 62.300 0.062 0.000 0.989 145 V CB 1.381 33.263 31.823 0.097 0.000 1.040 145 V HN 0.345 nan 8.190 nan 0.000 0.434 146 S N 1.246 116.993 115.700 0.078 0.000 2.573 146 S HA 0.171 4.640 4.470 -0.001 0.000 0.277 146 S C 0.937 175.604 174.600 0.111 0.000 1.346 146 S CA 0.367 58.617 58.200 0.083 0.000 1.034 146 S CB 0.738 63.972 63.200 0.057 0.000 0.879 146 S HN 1.073 nan 8.310 nan 0.000 0.528 147 K N 1.019 121.492 120.400 0.121 0.000 2.103 147 K HA -0.218 4.101 4.320 -0.001 0.000 0.207 147 K C 2.093 178.731 176.600 0.063 0.000 1.048 147 K CA 1.788 58.153 56.287 0.130 0.000 0.930 147 K CB -0.290 32.183 32.500 -0.045 0.000 0.716 147 K HN 0.883 nan 8.250 nan 0.000 0.444 148 E N 0.029 120.229 120.200 0.001 0.000 2.051 148 E HA -0.210 4.139 4.350 -0.001 0.000 0.192 148 E C 1.810 178.336 176.600 -0.123 0.000 0.991 148 E CA 1.126 57.487 56.400 -0.064 0.000 0.799 148 E CB -0.174 29.500 29.700 -0.044 0.000 0.748 148 E HN 0.412 nan 8.360 nan 0.000 0.449 149 A N 1.344 124.138 122.820 -0.044 0.000 1.883 149 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 149 A C 2.436 179.955 177.584 -0.109 0.000 1.186 149 A CA 2.209 54.232 52.037 -0.023 0.000 0.624 149 A CB -0.949 18.112 19.000 0.101 0.000 0.822 149 A HN 0.448 nan 8.150 nan 0.000 0.444 150 A N -0.743 122.048 122.820 -0.050 0.000 1.898 150 A HA -0.153 4.166 4.320 -0.001 0.000 0.216 150 A C 2.052 179.373 177.584 -0.438 0.000 1.181 150 A CA 1.739 53.724 52.037 -0.086 0.000 0.620 150 A CB -0.535 18.569 19.000 0.173 0.000 0.819 150 A HN 0.675 nan 8.150 nan 0.000 0.442 151 E N 0.059 119.902 120.200 -0.596 0.000 2.051 151 E HA -0.225 4.124 4.350 -0.001 0.000 0.192 151 E C 1.975 178.241 176.600 -0.557 0.000 0.991 151 E CA 1.460 57.348 56.400 -0.854 0.000 0.799 151 E CB -0.113 29.271 29.700 -0.527 0.000 0.748 151 E HN 0.600 nan 8.360 nan 0.000 0.449 152 K N 0.047 120.134 120.400 -0.522 0.000 2.026 152 K HA -0.149 4.170 4.320 -0.001 0.000 0.208 152 K C 2.220 178.470 176.600 -0.584 0.000 1.048 152 K CA 1.103 57.001 56.287 -0.649 0.000 0.929 152 K CB -0.213 31.622 32.500 -1.108 0.000 0.713 152 K HN 0.126 nan 8.250 nan 0.000 0.439 153 A N 1.166 123.688 122.820 -0.497 0.000 1.908 153 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 153 A C 2.410 179.916 177.584 -0.129 0.000 1.181 153 A CA 1.647 53.617 52.037 -0.113 0.000 0.627 153 A CB -0.788 18.241 19.000 0.048 0.000 0.818 153 A HN 0.085 nan 8.150 nan 0.000 0.445 154 V N 0.083 119.854 119.914 -0.237 0.000 2.255 154 V HA -0.271 3.849 4.120 -0.001 0.000 0.247 154 V C 2.526 178.528 176.094 -0.154 0.000 1.051 154 V CA 2.133 64.309 62.300 -0.206 0.000 1.018 154 V CB -0.755 30.864 31.823 -0.340 0.000 0.641 154 V HN 0.587 nan 8.190 nan 0.000 0.445 155 L N -0.192 120.912 121.223 -0.199 0.000 2.291 155 L HA -0.067 4.272 4.340 -0.001 0.000 0.214 155 L C 2.327 179.151 176.870 -0.077 0.000 1.120 155 L CA 1.025 55.787 54.840 -0.129 0.000 0.799 155 L CB -0.481 41.486 42.059 -0.154 0.000 0.925 155 L HN 0.278 nan 8.230 nan 0.000 0.446 156 S N -0.625 115.032 115.700 -0.072 0.000 2.522 156 S HA 0.056 4.526 4.470 -0.001 0.000 0.227 156 S C 1.469 176.071 174.600 0.003 0.000 0.986 156 S CA 0.516 58.708 58.200 -0.013 0.000 0.929 156 S CB -0.009 63.217 63.200 0.044 0.000 0.769 156 S HN 0.325 nan 8.310 nan 0.000 0.529 157 R N 1.033 121.527 120.500 -0.010 0.000 2.609 157 R HA 0.385 4.724 4.340 -0.001 0.000 0.326 157 R C -0.780 175.523 176.300 0.006 0.000 1.090 157 R CA 0.098 56.198 56.100 -0.000 0.000 1.072 157 R CB 0.375 30.670 30.300 -0.009 0.000 1.330 157 R HN 0.157 nan 8.270 nan 0.000 0.572 158 V N 1.671 121.594 119.914 0.014 0.000 2.925 158 V HA 0.372 4.492 4.120 -0.001 0.000 0.311 158 V C -2.319 173.812 176.094 0.062 0.000 1.104 158 V CA -2.041 60.286 62.300 0.045 0.000 0.954 158 V CB 3.006 34.850 31.823 0.036 0.000 1.022 158 V HN 0.086 nan 8.190 nan 0.000 0.427 159 P HA 0.274 nan 4.420 nan 0.000 0.278 159 P C 0.605 177.921 177.300 0.027 0.000 1.238 159 P CA -0.227 62.921 63.100 0.079 0.000 0.794 159 P CB 0.786 32.574 31.700 0.145 0.000 0.955 160 E N 1.988 122.173 120.200 -0.026 0.000 2.171 160 E HA -0.251 4.098 4.350 -0.001 0.000 0.197 160 E C 1.558 178.098 176.600 -0.100 0.000 0.997 160 E CA 1.414 57.785 56.400 -0.049 0.000 0.810 160 E CB -0.289 29.379 29.700 -0.052 0.000 0.738 160 E HN 0.520 nan 8.360 nan 0.000 0.467 161 A N -0.397 122.297 122.820 -0.211 0.000 2.121 161 A HA -0.054 4.266 4.320 -0.001 0.000 0.218 161 A C 1.297 178.607 177.584 -0.456 0.000 1.154 161 A CA 0.671 52.470 52.037 -0.396 0.000 0.679 161 A CB -0.283 18.350 19.000 -0.611 0.000 0.795 161 A HN 0.364 nan 8.150 nan 0.000 0.458 162 F N -2.309 117.639 119.950 -0.004 0.000 2.683 162 F HA 0.184 4.710 4.527 -0.001 0.000 0.306 162 F C 1.660 177.458 175.800 -0.003 0.000 1.102 162 F CA -0.161 57.838 58.000 -0.001 0.000 1.244 162 F CB 0.656 39.657 39.000 0.001 0.000 1.029 162 F HN 0.059 nan 8.300 nan 0.000 0.545 163 V N 0.624 120.599 119.914 0.102 0.000 2.358 163 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 163 V C 1.892 178.019 176.094 0.055 0.000 1.047 163 V CA 2.348 64.683 62.300 0.059 0.000 1.035 163 V CB -0.011 31.818 31.823 0.011 0.000 0.658 163 V HN 0.265 nan 8.190 nan 0.000 0.452 164 E N 0.127 120.359 120.200 0.053 0.000 2.058 164 E HA -0.243 4.107 4.350 -0.001 0.000 0.194 164 E C 1.981 178.625 176.600 0.073 0.000 0.997 164 E CA 1.670 58.101 56.400 0.052 0.000 0.801 164 E CB -0.466 29.259 29.700 0.042 0.000 0.746 164 E HN 0.425 nan 8.360 nan 0.000 0.450 165 L N 1.308 122.594 121.223 0.104 0.000 2.046 165 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 165 L C 1.793 178.716 176.870 0.088 0.000 1.077 165 L CA 1.621 56.520 54.840 0.099 0.000 0.747 165 L CB -0.963 41.170 42.059 0.123 0.000 0.896 165 L HN 0.216 nan 8.230 nan 0.000 0.432 166 N N -0.416 118.338 118.700 0.090 0.000 2.142 166 N HA -0.205 4.534 4.740 -0.001 0.000 0.186 166 N C 1.970 177.541 175.510 0.103 0.000 1.023 166 N CA 0.948 54.046 53.050 0.080 0.000 0.852 166 N CB -0.022 38.498 38.487 0.055 0.000 0.998 166 N HN 0.209 nan 8.380 nan 0.000 0.424 167 R N 2.398 122.945 120.500 0.078 0.000 2.083 167 R HA -0.104 4.235 4.340 -0.001 0.000 0.237 167 R C 2.034 178.424 176.300 0.150 0.000 1.137 167 R CA 1.654 57.814 56.100 0.100 0.000 0.951 167 R CB -0.497 29.832 30.300 0.049 0.000 0.851 167 R HN 0.100 nan 8.270 nan 0.000 0.434 168 K N -0.529 119.933 120.400 0.104 0.000 2.063 168 K HA -0.106 4.213 4.320 -0.001 0.000 0.208 168 K C 1.926 178.588 176.600 0.104 0.000 1.048 168 K CA 1.568 57.908 56.287 0.089 0.000 0.928 168 K CB -0.326 32.214 32.500 0.067 0.000 0.713 168 K HN 0.298 nan 8.250 nan 0.000 0.442 169 A N 0.754 123.647 122.820 0.120 0.000 1.877 169 A HA -0.177 4.142 4.320 -0.001 0.000 0.216 169 A C 2.010 179.697 177.584 0.172 0.000 1.186 169 A CA 1.485 53.599 52.037 0.129 0.000 0.620 169 A CB -0.841 18.227 19.000 0.115 0.000 0.822 169 A HN 0.540 nan 8.150 nan 0.000 0.443 170 F N 0.883 120.864 119.950 0.052 0.000 2.102 170 F HA -0.040 4.486 4.527 -0.001 0.000 0.298 170 F C 1.407 177.257 175.800 0.083 0.000 1.105 170 F CA 1.671 59.708 58.000 0.062 0.000 1.239 170 F CB -0.554 38.454 39.000 0.014 0.000 0.991 170 F HN 0.335 nan 8.300 nan 0.000 0.474 174 F N 2.233 122.030 119.950 -0.255 0.000 2.069 174 F HA 0.020 4.547 4.527 -0.001 0.000 0.298 174 F C 2.555 178.219 175.800 -0.226 0.000 1.113 174 F CA 2.797 60.621 58.000 -0.292 0.000 1.214 174 F CB 0.076 38.792 39.000 -0.474 0.000 0.978 174 F HN 0.280 nan 8.300 nan 0.000 0.474 175 E N 0.046 120.235 120.200 -0.018 0.000 2.031 175 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 175 E C 2.174 178.610 176.600 -0.272 0.000 0.994 175 E CA 1.555 57.892 56.400 -0.105 0.000 0.800 175 E CB -0.224 29.450 29.700 -0.044 0.000 0.752 175 E HN 0.429 nan 8.360 nan 0.000 0.447 176 K N 0.552 120.707 120.400 -0.408 0.000 2.097 176 K HA -0.082 4.237 4.320 -0.001 0.000 0.205 176 K C 2.249 178.409 176.600 -0.734 0.000 1.050 176 K CA 0.935 56.815 56.287 -0.679 0.000 0.938 176 K CB -0.140 31.670 32.500 -1.149 0.000 0.718 176 K HN 0.052 nan 8.250 nan 0.000 0.442 177 A N 1.722 124.166 122.820 -0.627 0.000 1.908 177 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 177 A C 2.148 179.601 177.584 -0.218 0.000 1.181 177 A CA 1.330 53.218 52.037 -0.248 0.000 0.627 177 A CB -0.684 18.280 19.000 -0.061 0.000 0.818 177 A HN 0.160 nan 8.150 nan 0.000 0.445 178 L N -1.063 119.982 121.223 -0.296 0.000 2.046 178 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 178 L C 3.012 179.780 176.870 -0.171 0.000 1.077 178 L CA 1.185 55.877 54.840 -0.248 0.000 0.747 178 L CB -0.453 41.420 42.059 -0.309 0.000 0.896 178 L HN 0.449 nan 8.230 nan 0.000 0.432 179 A N -0.614 122.096 122.820 -0.184 0.000 2.067 179 A HA 0.096 4.415 4.320 -0.001 0.000 0.217 179 A C 2.366 179.887 177.584 -0.105 0.000 1.156 179 A CA 1.182 53.139 52.037 -0.133 0.000 0.683 179 A CB -0.357 18.562 19.000 -0.135 0.000 0.808 179 A HN 0.372 nan 8.150 nan 0.000 0.455 180 A N 0.499 123.248 122.820 -0.119 0.000 2.030 180 A HA 0.132 4.452 4.320 -0.001 0.000 0.215 180 A C 1.325 178.904 177.584 -0.008 0.000 1.164 180 A CA 0.743 52.754 52.037 -0.044 0.000 0.697 180 A CB -0.337 18.666 19.000 0.005 0.000 0.827 180 A HN 0.652 nan 8.150 nan 0.000 0.457 181 K N 0.222 120.607 120.400 -0.025 0.000 2.230 181 K HA 0.265 4.584 4.320 -0.001 0.000 0.253 181 K C -0.468 176.127 176.600 -0.009 0.000 1.008 181 K CA -0.372 55.911 56.287 -0.007 0.000 0.910 181 K CB 0.476 32.963 32.500 -0.022 0.000 0.994 181 K HN -0.073 nan 8.250 nan 0.000 0.495 182 K N 0.000 120.401 120.400 0.002 0.000 2.780 182 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 182 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 182 K CB 0.000 32.505 32.500 0.007 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543