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 1qfj_1_C DATA FIRST_RESID 1 DATA SEQUENCE TTLSCKVTSV EAITDTVYRV RIVPDAAFSF RAGQYLMVVM DERDKRPFSM DATA SEQUENCE ASTPDEKGFI ELHIGXXXXX XYAKAVMDRI LKDHQIVVDI PHGEAWLRDD DATA SEQUENCE EERPMILIAG GTGFSYARSI LLTALARNPN RDITIYWGGR EEQHLYDLCE DATA SEQUENCE LEALSLKHPG LQVVPVVEQP EAGWRGRTGT VLTAVLQDHG TLAEHDIYIA DATA SEQUENCE GRFEMAKIAR DLFCSERNAR EDRLFGDAFA FI 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.735 174.700 0.058 0.000 1.109 1 T CA 0.000 62.122 62.100 0.037 0.000 1.349 1 T CB 0.000 68.895 68.868 0.045 0.000 0.612 2 T N 4.941 119.530 114.554 0.058 0.000 2.749 2 T HA 0.609 4.959 4.350 0.000 0.000 0.295 2 T C -0.115 174.616 174.700 0.052 0.000 0.936 2 T CA -0.427 61.709 62.100 0.060 0.000 1.060 2 T CB 0.085 68.986 68.868 0.055 0.000 0.904 2 T HN 0.550 nan 8.240 nan 0.000 0.500 3 L N 2.143 123.395 121.223 0.047 0.000 2.362 3 L HA 0.582 4.922 4.340 0.000 0.000 0.271 3 L C 0.363 177.250 176.870 0.028 0.000 1.002 3 L CA -0.972 53.892 54.840 0.041 0.000 0.818 3 L CB 2.147 44.228 42.059 0.038 0.000 1.298 3 L HN 0.504 nan 8.230 nan 0.000 0.420 4 S N 0.901 116.618 115.700 0.029 0.000 2.525 4 S HA 0.612 5.082 4.470 0.000 0.000 0.278 4 S C -0.674 173.936 174.600 0.018 0.000 1.234 4 S CA -0.398 57.816 58.200 0.023 0.000 1.058 4 S CB 0.357 63.572 63.200 0.026 0.000 0.983 4 S HN 0.638 nan 8.310 nan 0.000 0.495 5 C N 4.651 123.956 119.300 0.008 0.000 2.797 5 C HA 0.595 5.055 4.460 0.000 0.000 0.306 5 C C -0.555 174.438 174.990 0.006 0.000 1.207 5 C CA -1.266 57.752 59.018 0.000 0.000 1.507 5 C CB 1.837 29.558 27.740 -0.030 0.000 2.028 5 C HN 0.767 nan 8.230 nan 0.000 0.475 6 K N 1.339 121.744 120.400 0.008 0.000 2.156 6 K HA 0.517 4.837 4.320 0.000 0.000 0.271 6 K C -0.848 175.742 176.600 -0.015 0.000 0.995 6 K CA -0.379 55.912 56.287 0.007 0.000 0.890 6 K CB 1.714 34.221 32.500 0.010 0.000 1.073 6 K HN 0.482 nan 8.250 nan 0.000 0.454 7 V N 3.210 123.110 119.914 -0.023 0.000 2.405 7 V HA 0.008 4.128 4.120 0.000 0.000 0.264 7 V C 1.431 177.431 176.094 -0.156 0.000 1.048 7 V CA 0.084 62.341 62.300 -0.072 0.000 0.966 7 V CB 0.506 32.307 31.823 -0.036 0.000 1.015 7 V HN 0.957 nan 8.190 nan 0.000 0.477 8 T N -0.106 114.368 114.554 -0.134 0.000 3.023 8 T HA 0.222 4.572 4.350 0.000 0.000 0.253 8 T C 0.540 175.138 174.700 -0.170 0.000 1.038 8 T CA 0.284 62.296 62.100 -0.147 0.000 0.962 8 T CB 0.378 69.194 68.868 -0.087 0.000 1.018 8 T HN 0.574 nan 8.240 nan 0.000 0.521 9 S N 0.148 115.746 115.700 -0.170 0.000 2.584 9 S HA 0.551 5.021 4.470 0.000 0.000 0.280 9 S C -1.814 172.722 174.600 -0.107 0.000 1.162 9 S CA -0.587 57.527 58.200 -0.144 0.000 0.951 9 S CB 1.560 64.670 63.200 -0.150 0.000 1.108 9 S HN 0.202 nan 8.310 nan 0.000 0.464 10 V N 4.713 124.582 119.914 -0.075 0.000 2.443 10 V HA 0.591 4.711 4.120 0.000 0.000 0.293 10 V C -0.572 175.545 176.094 0.038 0.000 1.021 10 V CA -0.498 61.793 62.300 -0.014 0.000 0.848 10 V CB 1.598 33.408 31.823 -0.021 0.000 0.998 10 V HN 0.886 nan 8.190 nan 0.000 0.424 11 E N 2.955 123.195 120.200 0.066 0.000 2.241 11 E HA 0.639 4.989 4.350 0.000 0.000 0.263 11 E C -0.402 176.215 176.600 0.028 0.000 0.882 11 E CA -0.733 55.690 56.400 0.038 0.000 0.769 11 E CB 2.197 31.885 29.700 -0.020 0.000 1.185 11 E HN 0.824 nan 8.360 nan 0.000 0.415 12 A N 4.517 127.329 122.820 -0.015 0.000 2.444 12 A HA 0.141 4.461 4.320 0.000 0.000 0.287 12 A C 0.859 178.280 177.584 -0.272 0.000 1.195 12 A CA 0.068 51.926 52.037 -0.298 0.000 0.858 12 A CB -0.475 18.351 19.000 -0.290 0.000 1.117 12 A HN 0.750 nan 8.150 nan 0.000 0.521 13 I N 1.728 122.082 120.570 -0.360 0.000 2.233 13 I HA -0.034 4.136 4.170 0.000 0.000 0.243 13 I C 1.614 177.579 176.117 -0.254 0.000 1.093 13 I CA 1.389 62.488 61.300 -0.335 0.000 1.380 13 I CB -0.310 37.318 38.000 -0.620 0.000 1.067 13 I HN 0.645 nan 8.210 nan 0.000 0.413 14 T N -1.275 113.100 114.554 -0.299 0.000 2.762 14 T HA 0.179 4.529 4.350 0.000 0.000 0.272 14 T C 0.293 174.857 174.700 -0.226 0.000 0.982 14 T CA -0.509 61.485 62.100 -0.176 0.000 1.013 14 T CB 1.414 70.236 68.868 -0.078 0.000 1.309 14 T HN -0.033 nan 8.240 nan 0.000 0.572 15 D N 0.446 120.763 120.400 -0.139 0.000 2.269 15 D HA 0.027 4.667 4.640 0.000 0.000 0.208 15 D C 1.884 178.083 176.300 -0.168 0.000 0.963 15 D CA 1.724 55.643 54.000 -0.136 0.000 0.864 15 D CB -0.047 40.716 40.800 -0.063 0.000 0.936 15 D HN 0.706 nan 8.370 nan 0.000 0.505 16 T N -3.137 111.320 114.554 -0.162 0.000 2.985 16 T HA 0.265 4.615 4.350 0.000 0.000 0.254 16 T C 0.587 175.192 174.700 -0.159 0.000 1.021 16 T CA -0.292 61.730 62.100 -0.129 0.000 0.957 16 T CB 0.498 69.321 68.868 -0.074 0.000 1.047 16 T HN -0.207 nan 8.240 nan 0.000 0.511 17 V N 1.441 121.191 119.914 -0.273 0.000 2.628 17 V HA 0.573 4.693 4.120 0.000 0.000 0.306 17 V C -1.369 174.442 176.094 -0.471 0.000 1.045 17 V CA -1.287 60.866 62.300 -0.246 0.000 0.905 17 V CB 1.431 33.117 31.823 -0.229 0.000 0.997 17 V HN 0.334 nan 8.190 nan 0.000 0.436 18 Y N 2.136 122.354 120.300 -0.136 0.000 2.393 18 Y HA 0.553 5.103 4.550 0.000 0.000 0.341 18 Y C 0.453 176.262 175.900 -0.152 0.000 0.988 18 Y CA -0.679 57.337 58.100 -0.140 0.000 1.078 18 Y CB 1.660 40.064 38.460 -0.093 0.000 1.203 18 Y HN 0.475 nan 8.280 nan 0.000 0.453 19 R N 2.972 123.455 120.500 -0.029 0.000 2.220 19 R HA 0.533 4.873 4.340 0.000 0.000 0.340 19 R C -1.712 174.615 176.300 0.044 0.000 1.076 19 R CA -0.227 55.859 56.100 -0.023 0.000 0.920 19 R CB 0.143 30.389 30.300 -0.090 0.000 1.062 19 R HN 0.549 nan 8.270 nan 0.000 0.469 20 V N 5.792 125.745 119.914 0.064 0.000 2.459 20 V HA 0.470 4.590 4.120 0.000 0.000 0.295 20 V C 0.065 176.151 176.094 -0.013 0.000 1.029 20 V CA -0.751 61.546 62.300 -0.004 0.000 0.874 20 V CB 1.773 33.568 31.823 -0.047 0.000 0.985 20 V HN 0.735 nan 8.190 nan 0.000 0.438 21 R N 5.070 125.527 120.500 -0.073 0.000 2.494 21 R HA 0.734 5.074 4.340 0.000 0.000 0.305 21 R C -0.866 175.398 176.300 -0.060 0.000 0.959 21 R CA -0.581 55.459 56.100 -0.100 0.000 0.864 21 R CB 2.285 32.389 30.300 -0.328 0.000 1.159 21 R HN 0.832 nan 8.270 nan 0.000 0.446 22 I N -1.375 119.198 120.570 0.005 0.000 2.785 22 I HA 0.650 4.820 4.170 0.000 0.000 0.302 22 I C -0.829 175.307 176.117 0.031 0.000 1.069 22 I CA -1.224 60.070 61.300 -0.010 0.000 1.045 22 I CB 2.407 40.380 38.000 -0.045 0.000 1.236 22 I HN 0.162 nan 8.210 nan 0.000 0.429 23 V N 4.614 124.541 119.914 0.021 0.000 2.380 23 V HA 0.425 4.545 4.120 0.000 0.000 0.286 23 V C -2.332 173.780 176.094 0.030 0.000 1.015 23 V CA -1.467 60.867 62.300 0.057 0.000 0.834 23 V CB 1.311 33.185 31.823 0.085 0.000 1.009 23 V HN 0.682 nan 8.190 nan 0.000 0.428 24 P HA 0.257 nan 4.420 nan 0.000 0.272 24 P C 0.054 177.407 177.300 0.088 0.000 1.230 24 P CA -0.164 62.956 63.100 0.034 0.000 0.788 24 P CB 1.026 32.744 31.700 0.030 0.000 0.949 25 D N -0.480 119.964 120.400 0.073 0.000 2.348 25 D HA 0.167 4.807 4.640 0.000 0.000 0.211 25 D C 0.696 177.044 176.300 0.081 0.000 0.998 25 D CA 0.705 54.747 54.000 0.069 0.000 0.873 25 D CB 0.287 41.117 40.800 0.049 0.000 0.925 25 D HN 0.378 nan 8.370 nan 0.000 0.524 26 A N -0.107 122.777 122.820 0.106 0.000 2.486 26 A HA 0.767 5.087 4.320 0.000 0.000 0.289 26 A C -0.672 177.010 177.584 0.164 0.000 1.176 26 A CA -0.445 51.654 52.037 0.104 0.000 0.757 26 A CB 1.113 20.161 19.000 0.080 0.000 1.337 26 A HN 0.030 nan 8.150 nan 0.000 0.423 27 A N -0.172 122.711 122.820 0.106 0.000 2.445 27 A HA 0.607 4.927 4.320 0.000 0.000 0.242 27 A C -0.260 177.417 177.584 0.155 0.000 1.075 27 A CA 0.218 52.296 52.037 0.067 0.000 0.777 27 A CB -0.615 18.368 19.000 -0.028 0.000 1.013 27 A HN 1.700 nan 8.150 nan 0.000 0.493 28 F N -0.209 119.758 119.950 0.028 0.000 2.620 28 F HA 0.856 5.383 4.527 0.000 0.000 0.320 28 F C -0.226 175.606 175.800 0.055 0.000 1.069 28 F CA -1.070 56.960 58.000 0.051 0.000 0.953 28 F CB 1.477 40.527 39.000 0.083 0.000 1.322 28 F HN 0.463 nan 8.300 nan 0.000 0.479 29 S N 1.333 117.162 115.700 0.215 0.000 2.536 29 S HA 0.842 5.312 4.470 0.000 0.000 0.271 29 S C -1.538 173.224 174.600 0.270 0.000 1.134 29 S CA -0.585 57.663 58.200 0.080 0.000 0.897 29 S CB 1.099 64.275 63.200 -0.041 0.000 1.094 29 S HN 1.056 nan 8.310 nan 0.000 0.473 30 F N 1.127 121.080 119.950 0.006 0.000 2.741 30 F HA 0.717 5.244 4.527 0.000 0.000 0.313 30 F C -1.250 174.520 175.800 -0.051 0.000 1.153 30 F CA -1.247 56.753 58.000 0.001 0.000 0.931 30 F CB 0.904 39.948 39.000 0.073 0.000 1.335 30 F HN 0.458 nan 8.300 nan 0.000 0.460 31 R N 1.350 121.889 120.500 0.065 0.000 2.604 31 R HA 0.776 5.116 4.340 0.000 0.000 0.287 31 R C -0.528 175.848 176.300 0.127 0.000 0.970 31 R CA -0.934 55.109 56.100 -0.095 0.000 0.946 31 R CB 1.825 31.990 30.300 -0.226 0.000 1.127 31 R HN 0.965 nan 8.270 nan 0.000 0.473 32 A N 1.083 123.895 122.820 -0.013 0.000 2.546 32 A HA 0.372 4.692 4.320 0.000 0.000 0.243 32 A C 1.265 178.910 177.584 0.102 0.000 1.063 32 A CA 1.060 53.138 52.037 0.069 0.000 0.757 32 A CB -0.447 18.502 19.000 -0.086 0.000 0.991 32 A HN 0.975 nan 8.150 nan 0.000 0.503 33 G N 1.178 110.025 108.800 0.079 0.000 2.213 33 G HA2 -0.191 3.769 3.960 0.000 0.000 0.226 33 G HA3 -0.191 3.769 3.960 0.000 0.000 0.226 33 G C 0.320 175.461 174.900 0.402 0.000 0.992 33 G CA 0.406 45.497 45.100 -0.015 0.000 0.632 33 G HN 0.893 nan 8.290 nan 0.000 0.511 34 Q N -0.437 119.606 119.800 0.405 0.000 2.318 34 Q HA 0.614 4.954 4.340 0.000 0.000 0.222 34 Q C 0.120 176.304 176.000 0.307 0.000 1.003 34 Q CA -0.351 55.674 55.803 0.371 0.000 0.936 34 Q CB 0.714 29.648 28.738 0.327 0.000 1.204 34 Q HN 0.702 nan 8.270 nan 0.000 0.524 35 Y N -1.463 118.959 120.300 0.203 0.000 2.633 35 Y HA 0.697 5.247 4.550 0.000 0.000 0.339 35 Y C -1.139 174.847 175.900 0.143 0.000 1.045 35 Y CA -1.551 56.631 58.100 0.136 0.000 1.098 35 Y CB 0.545 39.095 38.460 0.149 0.000 1.296 35 Y HN 0.419 nan 8.280 nan 0.000 0.494 36 L N -0.032 121.373 121.223 0.305 0.000 2.279 36 L HA 0.745 5.085 4.340 0.000 0.000 0.262 36 L C -0.810 176.257 176.870 0.329 0.000 1.019 36 L CA -1.656 53.331 54.840 0.245 0.000 0.823 36 L CB 1.530 43.652 42.059 0.106 0.000 1.358 36 L HN 0.598 nan 8.230 nan 0.000 0.432 37 M N 1.456 121.202 119.600 0.244 0.000 2.294 37 M HA 0.457 4.937 4.480 0.000 0.000 0.335 37 M C -0.902 175.500 176.300 0.169 0.000 1.079 37 M CA -0.535 54.868 55.300 0.171 0.000 0.982 37 M CB 1.838 34.478 32.600 0.066 0.000 1.651 37 M HN 0.429 nan 8.290 nan 0.000 0.437 38 V N 4.209 124.251 119.914 0.212 0.000 2.408 38 V HA 0.171 4.291 4.120 0.000 0.000 0.267 38 V C 0.177 176.340 176.094 0.115 0.000 1.047 38 V CA -0.537 61.871 62.300 0.180 0.000 0.937 38 V CB 1.277 33.251 31.823 0.251 0.000 0.999 38 V HN 0.595 nan 8.190 nan 0.000 0.472 39 V N 7.680 127.642 119.914 0.080 0.000 2.338 39 V HA 0.094 4.214 4.120 0.000 0.000 0.255 39 V C 1.214 177.335 176.094 0.046 0.000 1.082 39 V CA -0.076 62.258 62.300 0.056 0.000 0.951 39 V CB 0.650 32.503 31.823 0.049 0.000 1.102 39 V HN 0.795 nan 8.190 nan 0.000 0.489 40 M N 1.264 120.890 119.600 0.043 0.000 2.098 40 M HA 0.092 4.572 4.480 0.000 0.000 0.262 40 M C 0.717 177.029 176.300 0.019 0.000 1.072 40 M CA 1.565 56.885 55.300 0.033 0.000 1.133 40 M CB -0.361 32.260 32.600 0.034 0.000 1.344 40 M HN 0.516 nan 8.290 nan 0.000 0.414 41 D N -0.947 119.461 120.400 0.012 0.000 2.727 41 D HA 0.168 4.808 4.640 0.000 0.000 0.264 41 D C 0.425 176.731 176.300 0.009 0.000 1.101 41 D CA -0.139 53.864 54.000 0.006 0.000 1.122 41 D CB 1.005 41.802 40.800 -0.005 0.000 1.390 41 D HN 0.205 nan 8.370 nan 0.000 0.606 42 E N -0.447 119.757 120.200 0.007 0.000 2.479 42 E HA 0.080 4.430 4.350 0.000 0.000 0.193 42 E C 1.146 177.748 176.600 0.004 0.000 1.049 42 E CA 0.426 56.831 56.400 0.010 0.000 0.870 42 E CB 0.554 30.260 29.700 0.011 0.000 0.944 42 E HN 0.057 nan 8.360 nan 0.000 0.492 43 R N 0.047 120.545 120.500 -0.004 0.000 2.531 43 R HA 0.112 4.452 4.340 0.000 0.000 0.316 43 R C -0.625 175.660 176.300 -0.025 0.000 0.955 43 R CA 0.014 56.106 56.100 -0.013 0.000 1.120 43 R CB 0.821 31.110 30.300 -0.018 0.000 1.361 43 R HN -0.033 nan 8.270 nan 0.000 0.534 44 D N 1.062 121.450 120.400 -0.020 0.000 2.438 44 D HA 0.210 4.850 4.640 0.000 0.000 0.257 44 D C -1.352 174.942 176.300 -0.010 0.000 1.148 44 D CA -0.385 53.597 54.000 -0.030 0.000 0.902 44 D CB 0.817 41.596 40.800 -0.036 0.000 1.062 44 D HN -0.166 nan 8.370 nan 0.000 0.518 45 K N 2.526 122.916 120.400 -0.017 0.000 2.358 45 K HA 0.465 4.785 4.320 0.000 0.000 0.260 45 K C -0.292 176.293 176.600 -0.026 0.000 0.956 45 K CA -0.711 55.576 56.287 -0.000 0.000 0.834 45 K CB 1.536 34.035 32.500 -0.002 0.000 1.102 45 K HN 0.058 nan 8.250 nan 0.000 0.431 46 R N 3.579 124.080 120.500 0.001 0.000 2.295 46 R HA 0.373 4.713 4.340 0.000 0.000 0.324 46 R C -2.654 173.529 176.300 -0.196 0.000 0.968 46 R CA -2.251 53.785 56.100 -0.106 0.000 0.837 46 R CB 0.914 31.213 30.300 -0.001 0.000 1.133 46 R HN 0.425 nan 8.270 nan 0.000 0.450 47 P HA 0.311 nan 4.420 nan 0.000 0.286 47 P C -1.032 175.893 177.300 -0.626 0.000 1.269 47 P CA -0.217 62.700 63.100 -0.306 0.000 0.787 47 P CB 0.502 31.966 31.700 -0.392 0.000 0.920 48 F N 0.011 120.008 119.950 0.078 0.000 2.569 48 F HA 0.280 4.807 4.527 0.000 0.000 0.312 48 F C 0.601 176.473 175.800 0.119 0.000 1.109 48 F CA -0.564 57.475 58.000 0.067 0.000 0.919 48 F CB 1.917 40.952 39.000 0.059 0.000 1.211 48 F HN 0.096 nan 8.300 nan 0.000 0.446 49 S N 2.801 118.660 115.700 0.265 0.000 2.545 49 S HA 0.424 4.894 4.470 0.000 0.000 0.275 49 S C -0.076 174.592 174.600 0.113 0.000 1.299 49 S CA -0.601 57.742 58.200 0.239 0.000 1.048 49 S CB 0.571 63.918 63.200 0.245 0.000 0.938 49 S HN 0.380 nan 8.310 nan 0.000 0.496 50 M N 2.797 122.393 119.600 -0.006 0.000 2.239 50 M HA 0.197 4.677 4.480 0.000 0.000 0.348 50 M C 1.044 177.297 176.300 -0.078 0.000 1.239 50 M CA 0.010 55.216 55.300 -0.157 0.000 1.114 50 M CB 0.247 32.494 32.600 -0.588 0.000 1.641 50 M HN 0.797 nan 8.290 nan 0.000 0.453 51 A N 1.595 124.347 122.820 -0.112 0.000 2.169 51 A HA 0.207 4.527 4.320 0.000 0.000 0.210 51 A C 0.901 178.450 177.584 -0.059 0.000 1.168 51 A CA 0.364 52.276 52.037 -0.208 0.000 0.813 51 A CB -0.213 18.459 19.000 -0.547 0.000 0.861 51 A HN 0.784 nan 8.150 nan 0.000 0.481 52 S N -0.249 115.491 115.700 0.067 0.000 2.669 52 S HA 0.488 4.958 4.470 0.000 0.000 0.270 52 S C 0.134 174.867 174.600 0.221 0.000 1.225 52 S CA -0.288 58.006 58.200 0.156 0.000 0.991 52 S CB 0.630 63.952 63.200 0.203 0.000 0.987 52 S HN 0.215 nan 8.310 nan 0.000 0.552 53 T N 2.696 117.324 114.554 0.124 0.000 2.910 53 T HA 0.359 4.709 4.350 0.000 0.000 0.293 53 T C -1.803 172.893 174.700 -0.007 0.000 1.015 53 T CA -1.321 60.805 62.100 0.044 0.000 1.094 53 T CB 0.885 69.721 68.868 -0.053 0.000 0.968 53 T HN 0.494 nan 8.240 nan 0.000 0.521 54 P HA -0.012 nan 4.420 nan 0.000 0.226 54 P C 0.601 177.677 177.300 -0.373 0.000 1.153 54 P CA 0.744 63.382 63.100 -0.769 0.000 0.777 54 P CB 0.135 31.083 31.700 -1.254 0.000 0.794 55 D N -0.098 120.148 120.400 -0.257 0.000 2.178 55 D HA -0.130 4.510 4.640 0.000 0.000 0.201 55 D C 0.863 177.064 176.300 -0.166 0.000 0.980 55 D CA 1.099 54.984 54.000 -0.191 0.000 0.842 55 D CB -0.749 39.965 40.800 -0.143 0.000 0.948 55 D HN 0.191 nan 8.370 nan 0.000 0.472 56 E N 1.531 121.635 120.200 -0.160 0.000 1.858 56 E HA 0.007 4.357 4.350 0.000 0.000 0.267 56 E C 0.327 176.826 176.600 -0.170 0.000 1.215 56 E CA -0.000 56.267 56.400 -0.221 0.000 0.952 56 E CB 0.062 29.547 29.700 -0.358 0.000 1.058 56 E HN 0.008 nan 8.360 nan 0.000 0.407 57 K N 2.441 122.757 120.400 -0.140 0.000 2.444 57 K HA 0.100 4.420 4.320 0.000 0.000 0.193 57 K C 1.292 177.916 176.600 0.041 0.000 1.024 57 K CA 0.562 56.790 56.287 -0.098 0.000 1.077 57 K CB 0.821 33.215 32.500 -0.176 0.000 0.833 57 K HN 0.451 nan 8.250 nan 0.000 0.517 58 G N 1.403 110.203 108.800 -0.000 0.000 2.603 58 G HA2 0.066 4.026 3.960 0.000 0.000 0.214 58 G HA3 0.066 4.026 3.960 0.000 0.000 0.214 58 G C 0.335 175.404 174.900 0.282 0.000 1.140 58 G CA 0.136 45.315 45.100 0.131 0.000 0.800 58 G HN 0.285 nan 8.290 nan 0.000 0.533 59 F N -2.006 118.069 119.950 0.208 0.000 2.807 59 F HA 0.677 5.204 4.527 0.000 0.000 0.316 59 F C -1.749 174.116 175.800 0.108 0.000 1.162 59 F CA -2.384 55.687 58.000 0.118 0.000 0.910 59 F CB 0.835 39.876 39.000 0.067 0.000 1.314 59 F HN -0.176 nan 8.300 nan 0.000 0.454 60 I N 1.545 122.270 120.570 0.258 0.000 2.433 60 I HA 0.408 4.578 4.170 0.000 0.000 0.292 60 I C -0.864 175.420 176.117 0.278 0.000 1.001 60 I CA -0.580 60.783 61.300 0.105 0.000 1.119 60 I CB 1.966 39.832 38.000 -0.224 0.000 1.289 60 I HN 0.737 nan 8.210 nan 0.000 0.438 61 E N 7.071 127.442 120.200 0.285 0.000 2.151 61 E HA 0.622 4.972 4.350 0.000 0.000 0.275 61 E C -1.588 175.060 176.600 0.080 0.000 0.936 61 E CA -0.565 55.968 56.400 0.221 0.000 0.777 61 E CB 1.297 31.189 29.700 0.319 0.000 1.108 61 E HN 0.486 nan 8.360 nan 0.000 0.401 62 L N 3.718 124.987 121.223 0.076 0.000 2.342 62 L HA 0.479 4.819 4.340 0.000 0.000 0.271 62 L C -0.479 176.519 176.870 0.213 0.000 1.008 62 L CA -0.912 53.959 54.840 0.052 0.000 0.818 62 L CB 1.977 44.011 42.059 -0.040 0.000 1.296 62 L HN 0.621 nan 8.230 nan 0.000 0.427 63 H N 3.193 122.314 119.070 0.086 0.000 2.786 63 H HA 0.458 5.014 4.556 0.000 0.000 0.284 63 H C -0.796 174.597 175.328 0.108 0.000 1.104 63 H CA -0.573 55.540 56.048 0.108 0.000 1.339 63 H CB 1.236 31.130 29.762 0.221 0.000 1.427 63 H HN 0.351 nan 8.280 nan 0.000 0.497 64 I N 2.989 123.636 120.570 0.128 0.000 2.331 64 I HA 0.499 4.669 4.170 0.000 0.000 0.292 64 I C 0.782 177.006 176.117 0.178 0.000 0.998 64 I CA 0.093 61.429 61.300 0.059 0.000 1.267 64 I CB 1.472 39.319 38.000 -0.255 0.000 1.386 64 I HN 0.832 nan 8.210 nan 0.000 0.476 73 A N -0.486 122.438 122.820 0.173 0.000 2.226 73 A HA 0.169 4.489 4.320 0.000 0.000 0.207 73 A C 2.000 179.658 177.584 0.124 0.000 1.293 73 A CA 0.491 52.660 52.037 0.220 0.000 0.968 73 A CB 0.352 19.480 19.000 0.214 0.000 1.044 73 A HN 0.134 nan 8.150 nan 0.000 0.493 74 K N 0.509 120.947 120.400 0.063 0.000 2.137 74 K HA 0.109 4.429 4.320 0.000 0.000 0.202 74 K C 1.952 178.561 176.600 0.014 0.000 1.052 74 K CA 1.152 57.449 56.287 0.017 0.000 0.961 74 K CB -0.228 32.257 32.500 -0.025 0.000 0.741 74 K HN 0.250 nan 8.250 nan 0.000 0.452 75 A N 1.234 124.092 122.820 0.062 0.000 1.902 75 A HA -0.081 4.239 4.320 0.000 0.000 0.217 75 A C 2.218 179.844 177.584 0.069 0.000 1.181 75 A CA 1.613 53.707 52.037 0.095 0.000 0.623 75 A CB -0.581 18.555 19.000 0.227 0.000 0.818 75 A HN 0.162 nan 8.150 nan 0.000 0.443 76 V N -0.217 119.751 119.914 0.091 0.000 2.427 76 V HA -0.246 3.874 4.120 0.000 0.000 0.248 76 V C 2.610 178.678 176.094 -0.044 0.000 1.051 76 V CA 1.792 64.124 62.300 0.052 0.000 1.048 76 V CB -0.689 31.203 31.823 0.116 0.000 0.666 76 V HN 0.490 nan 8.190 nan 0.000 0.456 77 M N -0.205 119.349 119.600 -0.075 0.000 2.200 77 M HA -0.102 4.378 4.480 0.000 0.000 0.265 77 M C 1.995 178.204 176.300 -0.152 0.000 1.066 77 M CA 1.416 56.609 55.300 -0.179 0.000 1.127 77 M CB -1.108 31.334 32.600 -0.263 0.000 1.379 77 M HN 0.389 nan 8.290 nan 0.000 0.420 78 D N 0.021 120.367 120.400 -0.089 0.000 2.104 78 D HA -0.195 4.445 4.640 0.000 0.000 0.194 78 D C 2.023 178.278 176.300 -0.075 0.000 0.994 78 D CA 1.321 55.276 54.000 -0.075 0.000 0.830 78 D CB -0.405 40.371 40.800 -0.040 0.000 0.959 78 D HN 0.299 nan 8.370 nan 0.000 0.452 79 R N 0.609 121.078 120.500 -0.052 0.000 2.092 79 R HA -0.020 4.320 4.340 0.000 0.000 0.231 79 R C 2.375 178.638 176.300 -0.061 0.000 1.119 79 R CA 0.709 56.782 56.100 -0.046 0.000 0.970 79 R CB -0.405 29.885 30.300 -0.017 0.000 0.864 79 R HN 0.134 nan 8.270 nan 0.000 0.440 80 I N 0.251 120.780 120.570 -0.069 0.000 2.163 80 I HA -0.294 3.876 4.170 0.000 0.000 0.240 80 I C 2.060 178.157 176.117 -0.034 0.000 1.081 80 I CA 1.257 62.530 61.300 -0.044 0.000 1.353 80 I CB -0.218 37.734 38.000 -0.079 0.000 1.054 80 I HN 0.208 nan 8.210 nan 0.000 0.407 81 L N 0.368 121.528 121.223 -0.106 0.000 1.989 81 L HA -0.276 4.064 4.340 0.000 0.000 0.211 81 L C 2.530 179.183 176.870 -0.362 0.000 1.071 81 L CA 1.766 56.514 54.840 -0.154 0.000 0.749 81 L CB -0.547 41.425 42.059 -0.145 0.000 0.890 81 L HN 0.136 nan 8.230 nan 0.000 0.431 82 K N -0.569 119.683 120.400 -0.245 0.000 2.097 82 K HA -0.138 4.182 4.320 0.000 0.000 0.205 82 K C 1.507 177.950 176.600 -0.261 0.000 1.050 82 K CA 1.506 57.652 56.287 -0.234 0.000 0.938 82 K CB -0.005 32.417 32.500 -0.129 0.000 0.718 82 K HN 0.294 nan 8.250 nan 0.000 0.442 83 D N -1.695 118.583 120.400 -0.204 0.000 2.394 83 D HA 0.001 4.641 4.640 0.000 0.000 0.226 83 D C -0.111 176.159 176.300 -0.051 0.000 0.990 83 D CA 0.464 54.394 54.000 -0.116 0.000 0.902 83 D CB 0.289 41.061 40.800 -0.046 0.000 1.038 83 D HN 0.094 nan 8.370 nan 0.000 0.499 84 H N -0.175 118.870 119.070 -0.040 0.000 2.992 84 H HA -0.161 4.395 4.556 0.000 0.000 0.266 84 H C -0.250 175.059 175.328 -0.032 0.000 1.200 84 H CA 0.946 56.969 56.048 -0.040 0.000 1.135 84 H CB -1.839 27.903 29.762 -0.033 0.000 1.282 84 H HN 0.355 nan 8.280 nan 0.000 0.351 85 Q N 0.059 119.906 119.800 0.078 0.000 2.320 85 Q HA 0.613 4.953 4.340 0.000 0.000 0.272 85 Q C -0.927 175.085 176.000 0.019 0.000 1.023 85 Q CA -0.770 55.056 55.803 0.040 0.000 0.855 85 Q CB 2.137 30.895 28.738 0.035 0.000 1.367 85 Q HN 0.360 nan 8.270 nan 0.000 0.406 86 I N -0.681 119.896 120.570 0.012 0.000 3.095 86 I HA 0.728 4.898 4.170 0.000 0.000 0.310 86 I C -1.133 174.992 176.117 0.013 0.000 1.196 86 I CA -1.310 59.996 61.300 0.009 0.000 0.985 86 I CB 2.245 40.246 38.000 0.001 0.000 1.250 86 I HN 0.284 nan 8.210 nan 0.000 0.446 87 V N 3.674 123.602 119.914 0.022 0.000 2.417 87 V HA 0.616 4.736 4.120 0.000 0.000 0.291 87 V C -0.040 176.078 176.094 0.040 0.000 1.024 87 V CA -0.513 61.804 62.300 0.029 0.000 0.861 87 V CB 1.575 33.417 31.823 0.031 0.000 0.985 87 V HN 0.629 nan 8.190 nan 0.000 0.436 88 V N 1.047 120.984 119.914 0.039 0.000 2.823 88 V HA 0.736 4.856 4.120 0.000 0.000 0.312 88 V C -0.938 175.200 176.094 0.074 0.000 1.072 88 V CA -0.761 61.574 62.300 0.058 0.000 0.937 88 V CB 2.273 34.118 31.823 0.037 0.000 1.013 88 V HN 0.722 nan 8.190 nan 0.000 0.430 89 D N 3.043 123.513 120.400 0.117 0.000 2.392 89 D HA 0.579 5.219 4.640 0.000 0.000 0.228 89 D C -0.948 175.478 176.300 0.210 0.000 1.074 89 D CA -0.147 53.953 54.000 0.167 0.000 0.838 89 D CB 1.383 42.307 40.800 0.207 0.000 1.067 89 D HN 0.901 nan 8.370 nan 0.000 0.511 90 I N 3.963 124.595 120.570 0.104 0.000 2.722 90 I HA 0.581 4.751 4.170 0.000 0.000 0.295 90 I C -2.976 173.121 176.117 -0.033 0.000 1.161 90 I CA -2.342 58.983 61.300 0.043 0.000 1.032 90 I CB 3.029 41.048 38.000 0.032 0.000 1.244 90 I HN 0.157 nan 8.210 nan 0.000 0.421 91 P HA 0.529 nan 4.420 nan 0.000 0.292 91 P C -1.780 175.263 177.300 -0.428 0.000 1.313 91 P CA -0.380 62.640 63.100 -0.134 0.000 0.965 91 P CB 2.187 33.913 31.700 0.043 0.000 1.303 92 H N -1.032 117.859 119.070 -0.299 0.000 2.907 92 H HA 0.645 5.201 4.556 0.000 0.000 0.361 92 H C 0.090 175.008 175.328 -0.683 0.000 1.194 92 H CA -0.197 55.532 56.048 -0.532 0.000 1.152 92 H CB 2.062 31.369 29.762 -0.760 0.000 1.867 92 H HN 0.905 nan 8.280 nan 0.000 0.561 93 G N 1.044 109.688 108.800 -0.260 0.000 2.770 93 G HA2 -0.142 3.818 3.960 0.000 0.000 0.686 93 G HA3 -0.142 3.818 3.960 0.000 0.000 0.686 93 G C -0.098 174.920 174.900 0.198 0.000 1.180 93 G CA -0.621 44.539 45.100 0.099 0.000 0.767 93 G HN 0.527 nan 8.290 nan 0.000 0.646 94 E N 0.142 120.403 120.200 0.102 0.000 2.501 94 E HA 0.330 4.680 4.350 0.000 0.000 0.201 94 E C 1.669 177.938 176.600 -0.551 0.000 1.016 94 E CA 0.630 56.971 56.400 -0.098 0.000 0.920 94 E CB 1.098 30.764 29.700 -0.056 0.000 1.023 94 E HN 1.079 nan 8.360 nan 0.000 0.474 95 A N 1.385 124.061 122.820 -0.239 0.000 2.684 95 A HA 0.185 4.505 4.320 0.000 0.000 0.288 95 A C 0.478 178.060 177.584 -0.003 0.000 1.337 95 A CA -0.771 51.208 52.037 -0.097 0.000 0.946 95 A CB -0.562 18.586 19.000 0.246 0.000 1.093 95 A HN 0.169 nan 8.150 nan 0.000 0.543 96 W N -1.622 119.783 121.300 0.175 0.000 2.030 96 W HA 0.521 5.181 4.660 0.000 0.000 0.360 96 W C -0.073 176.441 176.519 -0.007 0.000 1.370 96 W CA -1.549 55.838 57.345 0.070 0.000 1.433 96 W CB -0.122 29.352 29.460 0.024 0.000 1.204 96 W HN 0.105 nan 8.180 nan 0.000 0.649 97 L N 2.236 123.625 121.223 0.278 0.000 2.513 97 L HA 0.098 4.438 4.340 0.000 0.000 0.272 97 L C 0.348 177.377 176.870 0.264 0.000 1.187 97 L CA 0.113 55.011 54.840 0.098 0.000 0.895 97 L CB -0.113 41.895 42.059 -0.086 0.000 1.147 97 L HN 0.293 nan 8.230 nan 0.000 0.483 98 R N 2.650 123.263 120.500 0.188 0.000 2.577 98 R HA 0.204 4.544 4.340 0.000 0.000 0.269 98 R C 0.940 177.304 176.300 0.107 0.000 1.084 98 R CA -0.203 55.996 56.100 0.165 0.000 1.163 98 R CB 0.324 30.633 30.300 0.014 0.000 1.100 98 R HN 0.650 nan 8.270 nan 0.000 0.547 99 D N -0.028 120.422 120.400 0.084 0.000 2.183 99 D HA -0.116 4.524 4.640 0.000 0.000 0.203 99 D C -0.201 176.126 176.300 0.044 0.000 0.969 99 D CA 0.822 54.843 54.000 0.036 0.000 0.842 99 D CB -0.223 40.587 40.800 0.017 0.000 0.957 99 D HN 0.488 nan 8.370 nan 0.000 0.484 100 D N 1.313 121.756 120.400 0.071 0.000 2.752 100 D HA -0.137 4.503 4.640 0.000 0.000 0.225 100 D C 0.496 176.828 176.300 0.054 0.000 1.104 100 D CA 0.685 54.726 54.000 0.069 0.000 0.832 100 D CB 0.659 41.520 40.800 0.100 0.000 1.161 100 D HN 0.259 nan 8.370 nan 0.000 0.505 101 E N 2.357 122.578 120.200 0.034 0.000 2.489 101 E HA 0.021 4.371 4.350 0.000 0.000 0.204 101 E C 0.936 177.549 176.600 0.021 0.000 1.006 101 E CA -0.026 56.388 56.400 0.023 0.000 0.936 101 E CB 0.674 30.380 29.700 0.010 0.000 1.002 101 E HN 0.518 nan 8.360 nan 0.000 0.488 102 E N 0.921 121.135 120.200 0.023 0.000 2.244 102 E HA 0.094 4.444 4.350 0.000 0.000 0.196 102 E C 0.397 176.998 176.600 0.003 0.000 0.939 102 E CA 0.042 56.449 56.400 0.011 0.000 0.884 102 E CB 0.403 30.107 29.700 0.006 0.000 0.850 102 E HN 0.081 nan 8.360 nan 0.000 0.481 103 R N 3.113 123.622 120.500 0.015 0.000 2.489 103 R HA 0.106 4.446 4.340 0.000 0.000 0.287 103 R C -2.230 174.067 176.300 -0.006 0.000 1.053 103 R CA -1.337 54.757 56.100 -0.009 0.000 1.036 103 R CB -0.159 30.159 30.300 0.031 0.000 0.966 103 R HN 0.016 nan 8.270 nan 0.000 0.432 104 P HA -0.032 nan 4.420 nan 0.000 0.268 104 P C -0.664 176.700 177.300 0.106 0.000 1.205 104 P CA 0.491 63.557 63.100 -0.058 0.000 0.771 104 P CB 0.720 32.272 31.700 -0.246 0.000 0.858 105 M N 2.866 122.581 119.600 0.192 0.000 2.508 105 M HA 0.527 5.007 4.480 0.000 0.000 0.327 105 M C 0.020 176.482 176.300 0.271 0.000 1.160 105 M CA -0.682 54.779 55.300 0.268 0.000 0.980 105 M CB 1.829 34.576 32.600 0.244 0.000 1.693 105 M HN 0.155 nan 8.290 nan 0.000 0.452 106 I N 3.610 124.349 120.570 0.282 0.000 2.447 106 I HA 0.452 4.622 4.170 0.000 0.000 0.287 106 I C -1.168 175.157 176.117 0.347 0.000 1.023 106 I CA -0.545 60.907 61.300 0.253 0.000 1.083 106 I CB 1.724 39.765 38.000 0.068 0.000 1.245 106 I HN 0.556 nan 8.210 nan 0.000 0.434 107 L N 7.257 128.681 121.223 0.336 0.000 2.322 107 L HA 0.629 4.969 4.340 0.000 0.000 0.281 107 L C -0.712 176.379 176.870 0.369 0.000 1.014 107 L CA -0.591 54.450 54.840 0.334 0.000 0.815 107 L CB 1.911 44.076 42.059 0.177 0.000 1.247 107 L HN 0.455 nan 8.230 nan 0.000 0.421 108 I N 2.799 123.590 120.570 0.367 0.000 2.410 108 I HA 0.599 4.769 4.170 0.000 0.000 0.286 108 I C -0.175 176.112 176.117 0.283 0.000 1.009 108 I CA -0.281 61.227 61.300 0.347 0.000 1.111 108 I CB 1.961 40.148 38.000 0.312 0.000 1.262 108 I HN 0.666 nan 8.210 nan 0.000 0.443 109 A N 4.809 127.790 122.820 0.268 0.000 2.330 109 A HA 0.891 5.211 4.320 0.000 0.000 0.313 109 A C -0.162 177.625 177.584 0.338 0.000 1.124 109 A CA -0.477 51.677 52.037 0.195 0.000 0.774 109 A CB 1.218 20.178 19.000 -0.067 0.000 1.198 109 A HN 0.775 nan 8.150 nan 0.000 0.465 110 G N 0.353 109.324 108.800 0.286 0.000 2.498 110 G HA2 0.610 4.570 3.960 0.000 0.000 0.312 110 G HA3 0.610 4.570 3.960 0.000 0.000 0.312 110 G C 0.823 175.888 174.900 0.276 0.000 1.230 110 G CA 0.152 45.428 45.100 0.293 0.000 0.968 110 G HN 1.857 nan 8.290 nan 0.000 0.481 111 G N 0.789 109.738 108.800 0.248 0.000 2.714 111 G HA2 -0.425 3.535 3.960 0.000 0.000 0.368 111 G HA3 -0.425 3.535 3.960 0.000 0.000 0.368 111 G C 1.767 176.827 174.900 0.266 0.000 1.034 111 G CA 2.982 48.200 45.100 0.197 0.000 0.867 111 G HN 1.860 nan 8.290 nan 0.000 0.751 112 T N -1.102 113.568 114.554 0.192 0.000 3.160 112 T HA 0.377 4.727 4.350 0.000 0.000 0.257 112 T C 1.933 176.763 174.700 0.217 0.000 1.147 112 T CA 1.395 63.617 62.100 0.203 0.000 1.064 112 T CB 0.219 69.148 68.868 0.102 0.000 0.949 112 T HN 1.267 nan 8.240 nan 0.000 0.526 113 G N -0.076 108.846 108.800 0.202 0.000 3.284 113 G HA2 0.216 4.176 3.960 0.000 0.000 0.236 113 G HA3 0.216 4.176 3.960 0.000 0.000 0.236 113 G C 0.672 175.656 174.900 0.139 0.000 1.158 113 G CA -0.516 44.681 45.100 0.161 0.000 0.774 113 G HN 0.403 nan 8.290 nan 0.000 0.545 114 F N 2.065 121.962 119.950 -0.089 0.000 2.161 114 F HA -0.130 4.397 4.527 0.000 0.000 0.300 114 F C 2.569 178.289 175.800 -0.133 0.000 1.089 114 F CA 1.595 59.366 58.000 -0.382 0.000 1.282 114 F CB -0.158 38.341 39.000 -0.835 0.000 1.010 114 F HN 0.176 nan 8.300 nan 0.000 0.485 115 S N -0.342 115.314 115.700 -0.074 0.000 2.359 115 S HA -0.315 4.155 4.470 0.000 0.000 0.222 115 S C 1.808 176.309 174.600 -0.166 0.000 1.038 115 S CA 1.742 59.813 58.200 -0.214 0.000 1.051 115 S CB -1.115 62.057 63.200 -0.047 0.000 0.944 115 S HN 0.664 nan 8.310 nan 0.000 0.433 116 Y N 2.336 122.566 120.300 -0.116 0.000 2.128 116 Y HA -0.231 4.319 4.550 0.000 0.000 0.284 116 Y C 2.419 178.240 175.900 -0.132 0.000 1.154 116 Y CA 1.367 59.434 58.100 -0.055 0.000 1.149 116 Y CB -0.828 37.651 38.460 0.032 0.000 0.976 116 Y HN 0.207 nan 8.280 nan 0.000 0.505 117 A N 0.743 123.507 122.820 -0.093 0.000 1.933 117 A HA -0.216 4.104 4.320 0.000 0.000 0.218 117 A C 2.410 179.748 177.584 -0.410 0.000 1.175 117 A CA 1.846 53.746 52.037 -0.228 0.000 0.628 117 A CB -0.864 18.062 19.000 -0.124 0.000 0.814 117 A HN 0.601 nan 8.150 nan 0.000 0.444 118 R N -0.675 119.441 120.500 -0.640 0.000 2.075 118 R HA -0.088 4.252 4.340 0.000 0.000 0.232 118 R C 2.436 178.535 176.300 -0.336 0.000 1.126 118 R CA 1.673 57.394 56.100 -0.631 0.000 0.963 118 R CB -0.401 29.316 30.300 -0.973 0.000 0.858 118 R HN 0.462 nan 8.270 nan 0.000 0.435 119 S N 0.472 116.002 115.700 -0.284 0.000 2.353 119 S HA -0.125 4.345 4.470 0.000 0.000 0.222 119 S C 1.950 176.430 174.600 -0.201 0.000 1.035 119 S CA 1.523 59.631 58.200 -0.154 0.000 1.025 119 S CB -0.203 62.965 63.200 -0.054 0.000 0.902 119 S HN 0.375 nan 8.310 nan 0.000 0.440 120 I N 1.141 121.517 120.570 -0.323 0.000 2.226 120 I HA -0.158 4.012 4.170 0.000 0.000 0.245 120 I C 2.329 178.273 176.117 -0.289 0.000 1.100 120 I CA 0.848 61.927 61.300 -0.368 0.000 1.374 120 I CB -0.402 37.236 38.000 -0.604 0.000 1.057 120 I HN 0.333 nan 8.210 nan 0.000 0.413 121 L N 1.048 122.115 121.223 -0.260 0.000 1.971 121 L HA -0.234 4.106 4.340 0.000 0.000 0.215 121 L C 2.333 179.103 176.870 -0.167 0.000 1.072 121 L CA 2.029 56.756 54.840 -0.189 0.000 0.758 121 L CB -0.763 41.205 42.059 -0.152 0.000 0.889 121 L HN 0.135 nan 8.230 nan 0.000 0.433 122 L N -1.136 120.001 121.223 -0.144 0.000 2.046 122 L HA -0.214 4.126 4.340 0.000 0.000 0.208 122 L C 2.341 179.141 176.870 -0.117 0.000 1.077 122 L CA 1.795 56.570 54.840 -0.109 0.000 0.747 122 L CB -1.280 40.743 42.059 -0.061 0.000 0.896 122 L HN 0.358 nan 8.230 nan 0.000 0.432 123 T N 0.007 114.482 114.554 -0.132 0.000 2.777 123 T HA -0.124 4.226 4.350 0.000 0.000 0.266 123 T C 2.068 176.690 174.700 -0.131 0.000 1.040 123 T CA 1.258 63.279 62.100 -0.133 0.000 1.141 123 T CB -0.242 68.537 68.868 -0.150 0.000 0.868 123 T HN 0.436 nan 8.240 nan 0.000 0.444 124 A N 1.287 124.018 122.820 -0.149 0.000 1.902 124 A HA 0.043 4.363 4.320 0.000 0.000 0.217 124 A C 2.273 179.784 177.584 -0.123 0.000 1.181 124 A CA 1.150 53.110 52.037 -0.129 0.000 0.623 124 A CB -0.825 18.091 19.000 -0.141 0.000 0.818 124 A HN 0.479 nan 8.150 nan 0.000 0.443 125 L N -1.009 120.114 121.223 -0.167 0.000 2.217 125 L HA -0.102 4.238 4.340 0.000 0.000 0.211 125 L C 2.962 179.756 176.870 -0.126 0.000 1.107 125 L CA 0.728 55.430 54.840 -0.229 0.000 0.783 125 L CB -0.413 41.366 42.059 -0.468 0.000 0.919 125 L HN 0.436 nan 8.230 nan 0.000 0.442 126 A N 0.273 123.038 122.820 -0.091 0.000 1.929 126 A HA -0.145 4.175 4.320 0.000 0.000 0.216 126 A C 2.380 179.939 177.584 -0.041 0.000 1.176 126 A CA 1.075 53.085 52.037 -0.046 0.000 0.628 126 A CB -0.315 18.652 19.000 -0.055 0.000 0.816 126 A HN 0.299 nan 8.150 nan 0.000 0.444 127 R N -1.142 119.324 120.500 -0.056 0.000 2.115 127 R HA -0.028 4.312 4.340 0.000 0.000 0.230 127 R C -0.020 176.264 176.300 -0.026 0.000 1.111 127 R CA 1.174 57.247 56.100 -0.046 0.000 0.976 127 R CB -0.019 30.248 30.300 -0.055 0.000 0.870 127 R HN 0.470 nan 8.270 nan 0.000 0.445 128 N N -0.783 117.903 118.700 -0.023 0.000 2.699 128 N HA 0.102 4.842 4.740 0.000 0.000 0.271 128 N C -2.470 173.047 175.510 0.012 0.000 1.216 128 N CA -1.759 51.290 53.050 -0.001 0.000 0.844 128 N CB 1.635 40.121 38.487 -0.003 0.000 1.462 128 N HN -0.253 nan 8.380 nan 0.000 0.555 129 P HA 0.014 nan 4.420 nan 0.000 0.226 129 P C -0.160 177.281 177.300 0.234 0.000 1.153 129 P CA 1.077 64.298 63.100 0.201 0.000 0.777 129 P CB 0.224 32.068 31.700 0.241 0.000 0.794 130 N N -0.945 117.821 118.700 0.110 0.000 2.238 130 N HA 0.092 4.832 4.740 0.000 0.000 0.222 130 N C 0.452 175.996 175.510 0.056 0.000 1.133 130 N CA -0.548 52.554 53.050 0.088 0.000 0.854 130 N CB -0.004 38.517 38.487 0.057 0.000 1.041 130 N HN -0.087 nan 8.380 nan 0.000 0.510 131 R N 1.873 122.395 120.500 0.035 0.000 2.585 131 R HA -0.037 4.303 4.340 0.000 0.000 0.275 131 R C -0.397 175.923 176.300 0.033 0.000 1.018 131 R CA 0.061 56.173 56.100 0.019 0.000 1.072 131 R CB 0.200 30.495 30.300 -0.008 0.000 0.953 131 R HN 0.007 nan 8.270 nan 0.000 0.419 132 D N 4.801 125.225 120.400 0.040 0.000 2.359 132 D HA 0.143 4.783 4.640 0.000 0.000 0.250 132 D C -0.668 175.678 176.300 0.077 0.000 1.264 132 D CA 0.142 54.177 54.000 0.058 0.000 0.911 132 D CB -0.036 40.795 40.800 0.052 0.000 1.056 132 D HN 0.400 nan 8.370 nan 0.000 0.499 133 I N 2.449 123.065 120.570 0.076 0.000 2.569 133 I HA 0.212 4.382 4.170 0.000 0.000 0.290 133 I C -0.310 175.859 176.117 0.087 0.000 1.088 133 I CA -0.696 60.655 61.300 0.084 0.000 1.047 133 I CB 2.517 40.538 38.000 0.035 0.000 1.237 133 I HN 0.071 nan 8.210 nan 0.000 0.421 134 T N 6.598 121.220 114.554 0.114 0.000 2.809 134 T HA 0.513 4.863 4.350 0.000 0.000 0.284 134 T C -0.507 174.209 174.700 0.028 0.000 0.992 134 T CA -0.296 61.831 62.100 0.045 0.000 0.957 134 T CB 1.548 70.475 68.868 0.099 0.000 0.942 134 T HN 0.395 nan 8.240 nan 0.000 0.439 135 I N 3.807 124.354 120.570 -0.039 0.000 2.339 135 I HA 0.491 4.661 4.170 0.000 0.000 0.290 135 I C -1.378 174.737 176.117 -0.003 0.000 0.994 135 I CA -1.025 60.315 61.300 0.066 0.000 1.191 135 I CB 0.678 38.747 38.000 0.115 0.000 1.343 135 I HN 0.585 nan 8.210 nan 0.000 0.458 136 Y N 6.967 127.406 120.300 0.232 0.000 2.328 136 Y HA 0.353 4.903 4.550 0.000 0.000 0.337 136 Y C -0.695 175.419 175.900 0.357 0.000 1.008 136 Y CA -0.179 58.082 58.100 0.269 0.000 1.129 136 Y CB 1.250 39.854 38.460 0.240 0.000 1.185 136 Y HN 0.523 nan 8.280 nan 0.000 0.476 137 W N 4.135 125.596 121.300 0.267 0.000 2.587 137 W HA 0.649 5.309 4.660 0.000 0.000 0.324 137 W C -0.669 175.948 176.519 0.163 0.000 1.008 137 W CA -1.558 55.905 57.345 0.197 0.000 1.265 137 W CB 1.578 31.100 29.460 0.105 0.000 1.328 137 W HN 0.607 nan 8.180 nan 0.000 0.432 138 G N 1.929 111.010 108.800 0.468 0.000 2.389 138 G HA2 0.687 4.647 3.960 0.000 0.000 0.328 138 G HA3 0.687 4.647 3.960 0.000 0.000 0.328 138 G C -0.761 174.202 174.900 0.104 0.000 1.133 138 G CA -0.453 44.779 45.100 0.220 0.000 0.891 138 G HN 0.750 nan 8.290 nan 0.000 0.485 139 G N 0.105 108.894 108.800 -0.018 0.000 2.720 139 G HA2 0.434 4.394 3.960 0.000 0.000 0.295 139 G HA3 0.434 4.394 3.960 0.000 0.000 0.295 139 G C 0.390 175.269 174.900 -0.036 0.000 1.437 139 G CA -0.729 44.357 45.100 -0.024 0.000 0.886 139 G HN 0.544 nan 8.290 nan 0.000 0.509 140 R N -0.168 120.379 120.500 0.078 0.000 2.075 140 R HA 0.041 4.381 4.340 0.000 0.000 0.232 140 R C 0.374 176.552 176.300 -0.202 0.000 1.126 140 R CA 1.108 57.205 56.100 -0.006 0.000 0.963 140 R CB 0.096 30.453 30.300 0.095 0.000 0.858 140 R HN 0.629 nan 8.270 nan 0.000 0.435 141 E N -0.776 119.166 120.200 -0.430 0.000 2.336 141 E HA 0.082 4.432 4.350 0.000 0.000 0.267 141 E C -0.209 176.031 176.600 -0.600 0.000 0.906 141 E CA -0.455 55.602 56.400 -0.573 0.000 0.781 141 E CB 1.966 31.286 29.700 -0.634 0.000 1.261 141 E HN 0.021 nan 8.360 nan 0.000 0.436 142 E N 1.206 121.062 120.200 -0.573 0.000 2.160 142 E HA -0.259 4.091 4.350 0.000 0.000 0.195 142 E C 1.580 177.955 176.600 -0.375 0.000 0.991 142 E CA 1.408 57.477 56.400 -0.551 0.000 0.810 142 E CB 0.212 29.596 29.700 -0.527 0.000 0.742 142 E HN 0.484 nan 8.360 nan 0.000 0.466 143 Q N -0.537 119.063 119.800 -0.333 0.000 2.369 143 Q HA -0.157 4.183 4.340 0.000 0.000 0.206 143 Q C 1.184 177.144 176.000 -0.066 0.000 0.963 143 Q CA 0.933 56.627 55.803 -0.182 0.000 0.894 143 Q CB -0.312 28.347 28.738 -0.132 0.000 0.965 143 Q HN 0.461 nan 8.270 nan 0.000 0.475 144 H N 1.303 120.253 119.070 -0.200 0.000 2.495 144 H HA 0.161 4.717 4.556 0.000 0.000 0.287 144 H C 0.692 175.797 175.328 -0.371 0.000 1.033 144 H CA 0.435 56.380 56.048 -0.171 0.000 1.307 144 H CB 0.046 29.712 29.762 -0.161 0.000 1.401 144 H HN 0.175 nan 8.280 nan 0.000 0.555 145 L N 2.484 123.373 121.223 -0.557 0.000 2.466 145 L HA 0.077 4.417 4.340 0.000 0.000 0.248 145 L C 0.959 177.338 176.870 -0.819 0.000 1.240 145 L CA -0.547 53.514 54.840 -1.298 0.000 1.180 145 L CB -0.530 40.796 42.059 -1.221 0.000 1.413 145 L HN 0.221 nan 8.230 nan 0.000 0.406 146 Y N -1.407 118.657 120.300 -0.393 0.000 2.315 146 Y HA -0.121 4.429 4.550 0.000 0.000 0.288 146 Y C 0.947 176.826 175.900 -0.035 0.000 1.154 146 Y CA 0.567 58.590 58.100 -0.128 0.000 1.229 146 Y CB -0.448 37.995 38.460 -0.029 0.000 0.980 146 Y HN 0.310 nan 8.280 nan 0.000 0.540 147 D N 0.647 121.011 120.400 -0.059 0.000 3.035 147 D HA 0.181 4.821 4.640 0.000 0.000 0.290 147 D C 1.283 177.655 176.300 0.119 0.000 1.360 147 D CA 0.003 54.095 54.000 0.153 0.000 0.862 147 D CB 0.263 41.246 40.800 0.305 0.000 1.078 147 D HN 0.374 nan 8.370 nan 0.000 0.487 148 L N -0.561 120.681 121.223 0.032 0.000 2.023 148 L HA -0.134 4.206 4.340 0.000 0.000 0.205 148 L C 2.277 179.200 176.870 0.089 0.000 1.073 148 L CA 0.951 55.823 54.840 0.054 0.000 0.745 148 L CB -0.108 41.953 42.059 0.004 0.000 0.900 148 L HN 0.276 nan 8.230 nan 0.000 0.435 149 C N 0.302 119.649 119.300 0.079 0.000 2.413 149 C HA -0.180 4.280 4.460 0.000 0.000 0.276 149 C C 2.571 177.621 174.990 0.101 0.000 1.248 149 C CA 0.864 59.929 59.018 0.078 0.000 1.742 149 C CB -0.637 27.143 27.740 0.066 0.000 2.017 149 C HN 0.513 nan 8.230 nan 0.000 0.481 150 E N 0.694 120.974 120.200 0.132 0.000 2.058 150 E HA -0.154 4.197 4.350 0.000 0.000 0.194 150 E C 2.044 178.749 176.600 0.175 0.000 0.997 150 E CA 1.019 57.517 56.400 0.162 0.000 0.801 150 E CB -0.429 29.399 29.700 0.213 0.000 0.746 150 E HN 0.571 nan 8.360 nan 0.000 0.450 151 L N 0.543 121.883 121.223 0.195 0.000 2.046 151 L HA -0.190 4.150 4.340 0.000 0.000 0.208 151 L C 2.271 179.227 176.870 0.143 0.000 1.077 151 L CA 1.326 56.286 54.840 0.199 0.000 0.747 151 L CB -0.311 41.891 42.059 0.238 0.000 0.896 151 L HN 0.201 nan 8.230 nan 0.000 0.432 152 E N -0.115 120.153 120.200 0.113 0.000 2.106 152 E HA -0.202 4.148 4.350 0.000 0.000 0.192 152 E C 2.266 178.911 176.600 0.075 0.000 0.984 152 E CA 1.077 57.523 56.400 0.077 0.000 0.806 152 E CB -0.105 29.626 29.700 0.052 0.000 0.750 152 E HN 0.488 nan 8.360 nan 0.000 0.458 153 A N 0.943 123.813 122.820 0.084 0.000 1.933 153 A HA -0.166 4.154 4.320 0.000 0.000 0.218 153 A C 2.067 179.707 177.584 0.093 0.000 1.175 153 A CA 0.943 53.025 52.037 0.075 0.000 0.628 153 A CB -0.367 18.679 19.000 0.077 0.000 0.814 153 A HN 0.125 nan 8.150 nan 0.000 0.444 154 L N 0.726 122.029 121.223 0.133 0.000 2.046 154 L HA -0.141 4.199 4.340 0.000 0.000 0.208 154 L C 3.012 180.000 176.870 0.196 0.000 1.077 154 L CA 2.479 57.438 54.840 0.197 0.000 0.747 154 L CB -1.023 41.151 42.059 0.192 0.000 0.896 154 L HN 0.610 nan 8.230 nan 0.000 0.432 155 S N -1.334 114.445 115.700 0.132 0.000 2.399 155 S HA -0.180 4.290 4.470 0.000 0.000 0.231 155 S C 2.090 176.734 174.600 0.074 0.000 1.022 155 S CA 1.112 59.375 58.200 0.105 0.000 0.983 155 S CB -0.738 62.504 63.200 0.070 0.000 0.803 155 S HN 0.425 nan 8.310 nan 0.000 0.480 156 L N 1.017 122.271 121.223 0.052 0.000 2.093 156 L HA -0.004 4.336 4.340 0.000 0.000 0.208 156 L C 2.900 179.764 176.870 -0.010 0.000 1.085 156 L CA 1.624 56.475 54.840 0.020 0.000 0.755 156 L CB -0.400 41.668 42.059 0.015 0.000 0.904 156 L HN 0.374 nan 8.230 nan 0.000 0.435 157 K N -0.877 119.503 120.400 -0.033 0.000 2.057 157 K HA -0.086 4.234 4.320 0.000 0.000 0.206 157 K C 0.373 176.782 176.600 -0.318 0.000 1.050 157 K CA 0.866 57.044 56.287 -0.182 0.000 0.935 157 K CB 0.175 32.538 32.500 -0.228 0.000 0.715 157 K HN 0.257 nan 8.250 nan 0.000 0.439 158 H N 0.573 119.657 119.070 0.022 0.000 2.541 158 H HA 0.130 4.686 4.556 0.000 0.000 0.316 158 H C -1.961 173.379 175.328 0.019 0.000 1.043 158 H CA -2.167 53.892 56.048 0.020 0.000 1.232 158 H CB 1.760 31.535 29.762 0.021 0.000 1.406 158 H HN 0.152 nan 8.280 nan 0.000 0.469 159 P HA -0.081 nan 4.420 nan 0.000 0.222 159 P C 1.334 178.676 177.300 0.069 0.000 1.147 159 P CA 0.938 64.076 63.100 0.062 0.000 0.790 159 P CB 0.271 31.995 31.700 0.039 0.000 0.780 160 G N -1.104 107.747 108.800 0.085 0.000 3.277 160 G HA2 0.204 4.164 3.960 0.000 0.000 0.243 160 G HA3 0.204 4.164 3.960 0.000 0.000 0.243 160 G C -0.024 174.920 174.900 0.073 0.000 1.107 160 G CA -0.025 45.118 45.100 0.070 0.000 0.771 160 G HN 0.172 nan 8.290 nan 0.000 0.544 161 L N 1.142 122.419 121.223 0.090 0.000 2.290 161 L HA 0.488 4.828 4.340 0.000 0.000 0.284 161 L C -0.467 176.439 176.870 0.059 0.000 1.078 161 L CA -0.449 54.436 54.840 0.075 0.000 0.815 161 L CB 1.179 43.298 42.059 0.101 0.000 1.162 161 L HN 0.093 nan 8.230 nan 0.000 0.435 162 Q N 4.461 124.283 119.800 0.037 0.000 2.321 162 Q HA 0.498 4.838 4.340 0.000 0.000 0.270 162 Q C -1.376 174.610 176.000 -0.024 0.000 1.032 162 Q CA -0.871 54.936 55.803 0.007 0.000 0.784 162 Q CB 2.727 31.462 28.738 -0.006 0.000 1.264 162 Q HN 0.452 nan 8.270 nan 0.000 0.448 163 V N 3.049 122.959 119.914 -0.007 0.000 2.370 163 V HA 0.314 4.434 4.120 0.000 0.000 0.279 163 V C -0.328 175.749 176.094 -0.029 0.000 1.029 163 V CA -0.534 61.772 62.300 0.010 0.000 0.870 163 V CB 1.612 33.480 31.823 0.074 0.000 0.984 163 V HN 0.529 nan 8.190 nan 0.000 0.451 164 V N 7.798 127.668 119.914 -0.073 0.000 2.340 164 V HA 0.343 4.463 4.120 0.000 0.000 0.277 164 V C -2.397 173.778 176.094 0.135 0.000 1.017 164 V CA -1.720 60.555 62.300 -0.041 0.000 0.820 164 V CB 1.529 33.223 31.823 -0.215 0.000 1.028 164 V HN 0.720 nan 8.190 nan 0.000 0.436 165 P HA 0.346 nan 4.420 nan 0.000 0.280 165 P C -0.783 176.738 177.300 0.368 0.000 1.244 165 P CA -0.151 63.122 63.100 0.289 0.000 0.784 165 P CB 1.538 33.442 31.700 0.339 0.000 0.913 166 V N 4.084 124.171 119.914 0.288 0.000 2.482 166 V HA 0.261 4.381 4.120 0.000 0.000 0.295 166 V C 0.008 176.148 176.094 0.077 0.000 1.026 166 V CA -0.761 61.695 62.300 0.260 0.000 0.856 166 V CB 2.060 34.035 31.823 0.253 0.000 1.001 166 V HN 0.227 nan 8.190 nan 0.000 0.424 167 V N 4.383 124.279 119.914 -0.029 0.000 2.398 167 V HA 0.319 4.439 4.120 0.000 0.000 0.286 167 V C 1.037 177.028 176.094 -0.171 0.000 1.026 167 V CA -0.297 61.829 62.300 -0.291 0.000 0.868 167 V CB 1.464 32.782 31.823 -0.841 0.000 0.982 167 V HN 0.997 nan 8.190 nan 0.000 0.443 168 E N 2.955 123.079 120.200 -0.127 0.000 2.107 168 E HA -0.099 4.251 4.350 0.000 0.000 0.191 168 E C 0.114 176.654 176.600 -0.100 0.000 0.982 168 E CA 0.785 57.142 56.400 -0.072 0.000 0.809 168 E CB 0.170 29.847 29.700 -0.039 0.000 0.756 168 E HN 0.721 nan 8.360 nan 0.000 0.459 169 Q N 1.496 121.200 119.800 -0.160 0.000 2.700 169 Q HA 0.252 4.592 4.340 0.000 0.000 0.249 169 Q C -2.456 173.407 176.000 -0.229 0.000 1.033 169 Q CA -1.857 53.854 55.803 -0.153 0.000 0.804 169 Q CB 1.444 30.107 28.738 -0.125 0.000 1.164 169 Q HN 0.087 nan 8.270 nan 0.000 0.500 170 P HA 0.087 nan 4.420 nan 0.000 0.274 170 P C -0.383 176.832 177.300 -0.142 0.000 1.231 170 P CA -0.127 62.801 63.100 -0.286 0.000 0.790 170 P CB 1.493 33.089 31.700 -0.173 0.000 0.951 171 E N -0.004 120.127 120.200 -0.115 0.000 2.446 171 E HA 0.451 4.801 4.350 0.000 0.000 0.251 171 E C 1.377 177.995 176.600 0.030 0.000 1.087 171 E CA -0.826 55.547 56.400 -0.045 0.000 0.937 171 E CB 0.820 30.483 29.700 -0.062 0.000 1.254 171 E HN 0.380 nan 8.360 nan 0.000 0.479 172 A N 0.734 123.571 122.820 0.028 0.000 2.018 172 A HA -0.256 4.064 4.320 0.000 0.000 0.250 172 A C 1.310 178.939 177.584 0.075 0.000 2.130 172 A CA 2.335 54.398 52.037 0.043 0.000 0.912 172 A CB -1.526 17.491 19.000 0.029 0.000 0.799 172 A HN 0.597 nan 8.150 nan 0.000 0.504 173 G N -2.392 106.462 108.800 0.090 0.000 3.628 173 G HA2 0.440 4.400 3.960 0.000 0.000 0.328 173 G HA3 0.440 4.400 3.960 0.000 0.000 0.328 173 G C -0.422 174.571 174.900 0.155 0.000 1.200 173 G CA -0.100 45.054 45.100 0.090 0.000 1.364 173 G HN 0.584 nan 8.290 nan 0.000 0.503 174 W N 5.634 126.921 121.300 -0.023 0.000 2.336 174 W HA 0.516 5.176 4.660 0.000 0.000 0.315 174 W C -0.357 176.152 176.519 -0.017 0.000 1.016 174 W CA -1.054 56.276 57.345 -0.025 0.000 1.318 174 W CB 1.033 30.472 29.460 -0.034 0.000 1.247 174 W HN 0.278 nan 8.180 nan 0.000 0.414 175 R N 2.928 123.108 120.500 -0.533 0.000 2.611 175 R HA 0.558 4.898 4.340 0.000 0.000 0.243 175 R C 0.554 176.287 176.300 -0.945 0.000 1.260 175 R CA 0.802 56.605 56.100 -0.496 0.000 1.095 175 R CB 0.225 30.328 30.300 -0.327 0.000 1.259 175 R HN 0.704 nan 8.270 nan 0.000 0.575 176 G N 0.826 109.292 108.800 -0.556 0.000 2.785 176 G HA2 -0.206 3.754 3.960 0.000 0.000 0.685 176 G HA3 -0.206 3.754 3.960 0.000 0.000 0.685 176 G C -0.754 174.098 174.900 -0.080 0.000 1.480 176 G CA -0.541 44.284 45.100 -0.459 0.000 0.915 176 G HN 0.560 nan 8.290 nan 0.000 0.576 177 R N -0.217 120.398 120.500 0.193 0.000 2.726 177 R HA 0.558 4.898 4.340 0.000 0.000 0.272 177 R C 1.006 177.566 176.300 0.434 0.000 1.097 177 R CA 0.460 56.726 56.100 0.277 0.000 1.198 177 R CB 0.125 30.562 30.300 0.228 0.000 1.114 177 R HN 0.646 nan 8.270 nan 0.000 0.550 178 T N -0.800 113.907 114.554 0.255 0.000 2.993 178 T HA 0.149 4.499 4.350 0.000 0.000 0.260 178 T C 0.954 175.713 174.700 0.098 0.000 0.939 178 T CA 0.382 62.585 62.100 0.171 0.000 0.886 178 T CB 0.584 69.553 68.868 0.168 0.000 1.209 178 T HN 0.704 nan 8.240 nan 0.000 0.518 179 G N 2.098 110.960 108.800 0.103 0.000 3.048 179 G HA2 0.340 4.300 3.960 0.000 0.000 0.151 179 G HA3 0.340 4.300 3.960 0.000 0.000 0.151 179 G C 0.341 175.282 174.900 0.070 0.000 1.803 179 G CA 0.724 45.867 45.100 0.072 0.000 1.047 179 G HN 0.483 nan 8.290 nan 0.000 0.513 180 T N -2.978 111.620 114.554 0.073 0.000 2.950 180 T HA 0.474 4.824 4.350 0.000 0.000 0.288 180 T C 1.103 175.865 174.700 0.104 0.000 1.035 180 T CA -0.426 61.721 62.100 0.078 0.000 1.028 180 T CB 1.742 70.643 68.868 0.055 0.000 1.109 180 T HN 0.054 nan 8.240 nan 0.000 0.514 181 V N 1.010 120.997 119.914 0.121 0.000 2.358 181 V HA -0.094 4.026 4.120 0.000 0.000 0.246 181 V C 2.602 178.729 176.094 0.056 0.000 1.047 181 V CA 1.475 63.852 62.300 0.128 0.000 1.035 181 V CB -1.025 30.908 31.823 0.183 0.000 0.658 181 V HN 0.756 nan 8.190 nan 0.000 0.452 182 L N -0.377 120.883 121.223 0.063 0.000 2.042 182 L HA -0.209 4.131 4.340 0.000 0.000 0.210 182 L C 2.595 179.517 176.870 0.086 0.000 1.076 182 L CA 2.116 56.999 54.840 0.071 0.000 0.749 182 L CB -1.338 40.708 42.059 -0.021 0.000 0.893 182 L HN 0.349 nan 8.230 nan 0.000 0.432 183 T N 0.067 114.658 114.554 0.062 0.000 2.746 183 T HA -0.133 4.217 4.350 0.000 0.000 0.267 183 T C 2.008 176.748 174.700 0.066 0.000 1.039 183 T CA 1.341 63.480 62.100 0.064 0.000 1.142 183 T CB -0.163 68.739 68.868 0.056 0.000 0.866 183 T HN 0.459 nan 8.240 nan 0.000 0.444 184 A N 0.778 123.640 122.820 0.070 0.000 1.969 184 A HA -0.012 4.308 4.320 0.000 0.000 0.218 184 A C 2.543 180.146 177.584 0.031 0.000 1.169 184 A CA 1.099 53.195 52.037 0.099 0.000 0.635 184 A CB -0.834 18.293 19.000 0.211 0.000 0.810 184 A HN 0.365 nan 8.150 nan 0.000 0.445 185 V N 0.229 120.058 119.914 -0.142 0.000 2.307 185 V HA -0.229 3.891 4.120 0.000 0.000 0.245 185 V C 2.545 178.658 176.094 0.031 0.000 1.045 185 V CA 1.722 63.897 62.300 -0.209 0.000 1.024 185 V CB -0.698 30.910 31.823 -0.359 0.000 0.651 185 V HN 0.560 nan 8.190 nan 0.000 0.449 186 L N -0.417 120.852 121.223 0.076 0.000 2.042 186 L HA -0.277 4.063 4.340 0.000 0.000 0.210 186 L C 2.708 179.608 176.870 0.050 0.000 1.076 186 L CA 1.941 56.834 54.840 0.089 0.000 0.749 186 L CB -0.725 41.396 42.059 0.103 0.000 0.893 186 L HN 0.436 nan 8.230 nan 0.000 0.432 187 Q N -0.395 119.429 119.800 0.040 0.000 2.124 187 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 187 Q C 1.540 177.524 176.000 -0.026 0.000 0.977 187 Q CA 1.440 57.256 55.803 0.021 0.000 0.850 187 Q CB -0.017 28.744 28.738 0.038 0.000 0.901 187 Q HN 0.525 nan 8.270 nan 0.000 0.429 188 D N -0.785 119.568 120.400 -0.079 0.000 2.323 188 D HA -0.010 4.630 4.640 0.000 0.000 0.209 188 D C 0.122 176.101 176.300 -0.536 0.000 0.973 188 D CA 0.757 54.587 54.000 -0.284 0.000 0.874 188 D CB 0.263 40.874 40.800 -0.315 0.000 0.930 188 D HN 0.266 nan 8.370 nan 0.000 0.521 189 H N -0.791 118.277 119.070 -0.003 0.000 2.823 189 H HA 0.335 4.891 4.556 0.000 0.000 0.332 189 H C 1.158 176.476 175.328 -0.016 0.000 0.980 189 H CA -0.415 55.617 56.048 -0.026 0.000 1.286 189 H CB 1.964 31.639 29.762 -0.145 0.000 1.541 189 H HN -0.070 nan 8.280 nan 0.000 0.521 190 G N 2.641 111.500 108.800 0.098 0.000 2.402 190 G HA2 -0.097 3.863 3.960 0.000 0.000 0.216 190 G HA3 -0.097 3.863 3.960 0.000 0.000 0.216 190 G C 0.269 175.211 174.900 0.070 0.000 1.162 190 G CA 0.691 45.832 45.100 0.068 0.000 0.777 190 G HN 0.490 nan 8.290 nan 0.000 0.539 191 T N -0.366 114.242 114.554 0.090 0.000 2.900 191 T HA 0.543 4.893 4.350 0.000 0.000 0.295 191 T C 0.217 174.960 174.700 0.072 0.000 1.044 191 T CA -0.583 61.559 62.100 0.069 0.000 0.995 191 T CB 2.268 71.175 68.868 0.066 0.000 1.072 191 T HN -0.070 nan 8.240 nan 0.000 0.473 192 L N 1.227 122.457 121.223 0.011 0.000 2.959 192 L HA 0.319 4.659 4.340 0.000 0.000 0.259 192 L C 2.275 179.179 176.870 0.057 0.000 1.185 192 L CA -0.212 54.606 54.840 -0.036 0.000 0.998 192 L CB -0.091 41.808 42.059 -0.266 0.000 1.337 192 L HN 0.885 nan 8.230 nan 0.000 0.555 193 A N 0.202 123.055 122.820 0.054 0.000 1.940 193 A HA -0.160 4.160 4.320 0.000 0.000 0.219 193 A C 1.936 179.534 177.584 0.023 0.000 1.176 193 A CA 1.455 53.508 52.037 0.026 0.000 0.631 193 A CB -0.080 18.930 19.000 0.018 0.000 0.814 193 A HN 0.312 nan 8.150 nan 0.000 0.446 194 E N -0.188 120.028 120.200 0.027 0.000 2.489 194 E HA 0.065 4.415 4.350 0.000 0.000 0.193 194 E C -0.303 176.224 176.600 -0.122 0.000 1.057 194 E CA 0.193 56.555 56.400 -0.065 0.000 0.866 194 E CB -0.218 29.394 29.700 -0.147 0.000 0.916 194 E HN 0.784 nan 8.360 nan 0.000 0.500 195 H N -0.085 118.946 119.070 -0.065 0.000 2.508 195 H HA 0.310 4.866 4.556 0.000 0.000 0.344 195 H C -0.446 174.856 175.328 -0.043 0.000 1.192 195 H CA -0.421 55.591 56.048 -0.061 0.000 1.290 195 H CB 0.818 30.495 29.762 -0.143 0.000 1.571 195 H HN -0.248 nan 8.280 nan 0.000 0.555 196 D N 1.105 121.603 120.400 0.163 0.000 2.349 196 D HA 0.316 4.956 4.640 0.000 0.000 0.232 196 D C -0.420 175.965 176.300 0.143 0.000 1.071 196 D CA -0.228 53.864 54.000 0.154 0.000 0.832 196 D CB 0.874 41.867 40.800 0.322 0.000 1.086 196 D HN 0.301 nan 8.370 nan 0.000 0.504 197 I N 2.830 123.368 120.570 -0.053 0.000 2.406 197 I HA 0.306 4.476 4.170 0.000 0.000 0.290 197 I C -0.912 175.228 176.117 0.038 0.000 0.999 197 I CA -0.896 60.430 61.300 0.044 0.000 1.124 197 I CB 1.114 39.096 38.000 -0.030 0.000 1.289 197 I HN 0.168 nan 8.210 nan 0.000 0.441 198 Y N 6.349 126.844 120.300 0.325 0.000 2.376 198 Y HA 0.652 5.202 4.550 0.000 0.000 0.340 198 Y C -0.169 175.968 175.900 0.395 0.000 0.965 198 Y CA -0.773 57.590 58.100 0.438 0.000 1.078 198 Y CB 1.740 40.457 38.460 0.429 0.000 1.193 198 Y HN 0.291 nan 8.280 nan 0.000 0.452 199 I N 2.893 123.736 120.570 0.456 0.000 2.499 199 I HA 0.797 4.967 4.170 0.000 0.000 0.288 199 I C -0.720 175.357 176.117 -0.066 0.000 1.048 199 I CA -0.971 60.465 61.300 0.226 0.000 1.062 199 I CB 1.935 40.031 38.000 0.159 0.000 1.238 199 I HN 0.681 nan 8.210 nan 0.000 0.426 200 A N 4.176 126.988 122.820 -0.014 0.000 2.414 200 A HA 1.020 5.340 4.320 0.000 0.000 0.306 200 A C -0.141 177.460 177.584 0.029 0.000 1.054 200 A CA -0.044 51.913 52.037 -0.133 0.000 0.724 200 A CB 1.859 20.776 19.000 -0.138 0.000 1.267 200 A HN 1.048 nan 8.150 nan 0.000 0.418 201 G N 0.700 109.519 108.800 0.031 0.000 2.403 201 G HA2 0.295 4.255 3.960 0.000 0.000 0.223 201 G HA3 0.295 4.255 3.960 0.000 0.000 0.223 201 G C -0.984 173.959 174.900 0.071 0.000 1.287 201 G CA -0.974 44.172 45.100 0.076 0.000 0.982 201 G HN 0.792 nan 8.290 nan 0.000 0.471 202 R N -0.157 120.376 120.500 0.055 0.000 2.537 202 R HA 0.348 4.688 4.340 0.000 0.000 0.280 202 R C 1.163 177.553 176.300 0.151 0.000 1.058 202 R CA -0.406 55.715 56.100 0.034 0.000 1.057 202 R CB 0.171 30.476 30.300 0.007 0.000 0.973 202 R HN 0.312 nan 8.270 nan 0.000 0.438 203 F N 1.315 121.184 119.950 -0.134 0.000 2.161 203 F HA -0.183 4.344 4.527 0.000 0.000 0.300 203 F C 2.134 177.876 175.800 -0.096 0.000 1.089 203 F CA 1.218 59.128 58.000 -0.150 0.000 1.282 203 F CB -0.270 38.628 39.000 -0.170 0.000 1.010 203 F HN 0.575 nan 8.300 nan 0.000 0.485 204 E N -0.365 119.906 120.200 0.119 0.000 2.077 204 E HA -0.217 4.133 4.350 0.000 0.000 0.193 204 E C 2.389 179.007 176.600 0.031 0.000 0.989 204 E CA 0.785 57.218 56.400 0.055 0.000 0.800 204 E CB -0.537 29.178 29.700 0.026 0.000 0.746 204 E HN 0.271 nan 8.360 nan 0.000 0.452 205 M N 0.667 120.285 119.600 0.030 0.000 2.086 205 M HA -0.144 4.336 4.480 0.000 0.000 0.261 205 M C 2.126 178.424 176.300 -0.003 0.000 1.067 205 M CA 1.804 57.111 55.300 0.011 0.000 1.116 205 M CB -0.557 32.061 32.600 0.030 0.000 1.348 205 M HN 0.018 nan 8.290 nan 0.000 0.407 206 A N 0.542 123.361 122.820 -0.002 0.000 1.877 206 A HA -0.253 4.067 4.320 0.000 0.000 0.216 206 A C 2.222 179.876 177.584 0.117 0.000 1.186 206 A CA 2.290 54.316 52.037 -0.019 0.000 0.620 206 A CB -0.805 18.019 19.000 -0.293 0.000 0.822 206 A HN 0.657 nan 8.150 nan 0.000 0.443 207 K N -0.375 120.079 120.400 0.090 0.000 2.009 207 K HA -0.153 4.167 4.320 0.000 0.000 0.210 207 K C 1.730 178.346 176.600 0.027 0.000 1.049 207 K CA 2.017 58.377 56.287 0.123 0.000 0.929 207 K CB -0.391 32.152 32.500 0.072 0.000 0.714 207 K HN 0.414 nan 8.250 nan 0.000 0.440 208 I N 0.968 121.523 120.570 -0.025 0.000 2.315 208 I HA -0.224 3.946 4.170 0.000 0.000 0.248 208 I C 2.415 178.410 176.117 -0.203 0.000 1.117 208 I CA 1.224 62.471 61.300 -0.088 0.000 1.404 208 I CB -0.270 37.685 38.000 -0.074 0.000 1.071 208 I HN 0.322 nan 8.210 nan 0.000 0.419 209 A N 0.544 123.208 122.820 -0.260 0.000 1.902 209 A HA -0.251 4.069 4.320 0.000 0.000 0.217 209 A C 2.415 179.599 177.584 -0.667 0.000 1.181 209 A CA 1.866 53.511 52.037 -0.652 0.000 0.623 209 A CB -0.645 18.047 19.000 -0.512 0.000 0.818 209 A HN 0.348 nan 8.150 nan 0.000 0.443 210 R N -0.271 120.093 120.500 -0.225 0.000 2.097 210 R HA -0.240 4.100 4.340 0.000 0.000 0.236 210 R C 2.017 178.202 176.300 -0.191 0.000 1.135 210 R CA 2.265 58.246 56.100 -0.198 0.000 0.934 210 R CB -0.507 29.601 30.300 -0.320 0.000 0.846 210 R HN 0.517 nan 8.270 nan 0.000 0.431 211 D N 0.069 120.371 120.400 -0.164 0.000 2.104 211 D HA -0.188 4.452 4.640 0.000 0.000 0.194 211 D C 1.964 178.196 176.300 -0.114 0.000 0.994 211 D CA 1.080 55.009 54.000 -0.119 0.000 0.830 211 D CB -0.159 40.588 40.800 -0.088 0.000 0.959 211 D HN 0.257 nan 8.370 nan 0.000 0.452 212 L N -0.474 120.639 121.223 -0.184 0.000 1.989 212 L HA -0.200 4.140 4.340 0.000 0.000 0.211 212 L C 2.220 179.080 176.870 -0.017 0.000 1.071 212 L CA 1.398 56.149 54.840 -0.148 0.000 0.749 212 L CB -0.467 41.433 42.059 -0.264 0.000 0.890 212 L HN 0.087 nan 8.230 nan 0.000 0.431 213 F N -0.540 119.378 119.950 -0.053 0.000 2.146 213 F HA -0.174 4.353 4.527 0.000 0.000 0.298 213 F C 2.796 178.554 175.800 -0.069 0.000 1.096 213 F CA 0.730 58.691 58.000 -0.065 0.000 1.275 213 F CB -1.635 37.313 39.000 -0.087 0.000 1.008 213 F HN 0.211 nan 8.300 nan 0.000 0.480 214 C N -0.936 118.420 119.300 0.092 0.000 2.453 214 C HA -0.134 4.326 4.460 0.000 0.000 0.277 214 C C 3.201 178.198 174.990 0.010 0.000 1.262 214 C CA 1.411 60.438 59.018 0.014 0.000 1.718 214 C CB -1.138 26.574 27.740 -0.046 0.000 2.031 214 C HN 0.557 nan 8.230 nan 0.000 0.480 215 S N 0.389 116.091 115.700 0.003 0.000 2.355 215 S HA -0.115 4.355 4.470 0.000 0.000 0.222 215 S C 1.771 176.381 174.600 0.018 0.000 1.031 215 S CA 1.497 59.697 58.200 0.000 0.000 0.993 215 S CB -0.234 62.957 63.200 -0.014 0.000 0.859 215 S HN 0.599 nan 8.310 nan 0.000 0.453 216 E N -0.081 120.142 120.200 0.038 0.000 2.415 216 E HA 0.204 4.554 4.350 0.000 0.000 0.197 216 E C 1.127 177.762 176.600 0.058 0.000 1.007 216 E CA 0.177 56.605 56.400 0.046 0.000 0.890 216 E CB 0.205 29.939 29.700 0.056 0.000 0.891 216 E HN 0.292 nan 8.360 nan 0.000 0.496 217 R N 0.639 121.183 120.500 0.073 0.000 2.572 217 R HA 0.170 4.510 4.340 0.000 0.000 0.370 217 R C 0.073 176.392 176.300 0.031 0.000 1.005 217 R CA -0.290 55.843 56.100 0.055 0.000 1.146 217 R CB -0.217 30.117 30.300 0.058 0.000 1.390 217 R HN 0.078 nan 8.270 nan 0.000 0.553 218 N N 0.958 119.675 118.700 0.028 0.000 2.735 218 N HA -0.179 4.561 4.740 0.000 0.000 0.248 218 N C -0.439 175.071 175.510 0.001 0.000 1.083 218 N CA 0.843 53.900 53.050 0.011 0.000 0.703 218 N CB -0.398 38.097 38.487 0.013 0.000 1.005 218 N HN 0.321 nan 8.380 nan 0.000 0.550 219 A N 0.569 123.391 122.820 0.003 0.000 2.366 219 A HA 0.340 4.660 4.320 0.000 0.000 0.249 219 A C 0.767 178.320 177.584 -0.052 0.000 1.084 219 A CA 0.032 52.055 52.037 -0.024 0.000 0.794 219 A CB 0.513 19.512 19.000 -0.001 0.000 1.034 219 A HN 0.248 nan 8.150 nan 0.000 0.491 220 R N 1.103 121.556 120.500 -0.079 0.000 2.242 220 R HA 0.058 4.398 4.340 0.000 0.000 0.334 220 R C 0.886 177.080 176.300 -0.177 0.000 1.071 220 R CA 0.001 56.038 56.100 -0.106 0.000 0.922 220 R CB 0.764 31.007 30.300 -0.095 0.000 1.023 220 R HN 1.028 nan 8.270 nan 0.000 0.458 221 E N 2.634 122.730 120.200 -0.174 0.000 2.160 221 E HA -0.213 4.137 4.350 0.000 0.000 0.195 221 E C 0.617 177.031 176.600 -0.311 0.000 0.991 221 E CA 1.619 57.871 56.400 -0.246 0.000 0.810 221 E CB 0.313 29.893 29.700 -0.199 0.000 0.742 221 E HN 0.571 nan 8.360 nan 0.000 0.466 222 D N -0.452 119.807 120.400 -0.236 0.000 2.347 222 D HA -0.124 4.516 4.640 0.000 0.000 0.215 222 D C 0.978 177.075 176.300 -0.340 0.000 0.976 222 D CA 0.268 54.139 54.000 -0.215 0.000 0.884 222 D CB 0.002 40.744 40.800 -0.096 0.000 0.915 222 D HN 0.063 nan 8.370 nan 0.000 0.526 223 R N 0.289 120.515 120.500 -0.456 0.000 2.586 223 R HA 0.270 4.610 4.340 0.000 0.000 0.336 223 R C -0.039 175.563 176.300 -1.164 0.000 1.060 223 R CA -0.498 55.176 56.100 -0.711 0.000 1.079 223 R CB 0.447 30.603 30.300 -0.240 0.000 1.317 223 R HN 0.167 nan 8.270 nan 0.000 0.568 224 L N 1.997 122.597 121.223 -1.038 0.000 2.264 224 L HA 0.434 4.774 4.340 0.000 0.000 0.287 224 L C -0.794 175.593 176.870 -0.804 0.000 1.039 224 L CA -0.385 53.988 54.840 -0.780 0.000 0.829 224 L CB 0.214 41.911 42.059 -0.603 0.000 1.211 224 L HN -0.069 nan 8.230 nan 0.000 0.427 225 F N 1.655 121.580 119.950 -0.042 0.000 2.458 225 F HA 0.820 5.347 4.527 0.000 0.000 0.330 225 F C 0.813 176.788 175.800 0.291 0.000 1.082 225 F CA -0.941 57.102 58.000 0.073 0.000 0.995 225 F CB 2.152 41.028 39.000 -0.207 0.000 1.170 225 F HN 0.469 nan 8.300 nan 0.000 0.478 226 G N 1.618 110.629 108.800 0.351 0.000 2.402 226 G HA2 0.124 4.084 3.960 0.000 0.000 0.301 226 G HA3 0.124 4.084 3.960 0.000 0.000 0.301 226 G C -0.548 174.141 174.900 -0.351 0.000 1.615 226 G CA -0.833 44.171 45.100 -0.159 0.000 0.889 226 G HN 0.422 nan 8.290 nan 0.000 0.647 227 D N 0.633 120.809 120.400 -0.373 0.000 2.182 227 D HA -0.121 4.519 4.640 0.000 0.000 0.201 227 D C 2.660 178.672 176.300 -0.480 0.000 0.986 227 D CA 1.680 55.544 54.000 -0.226 0.000 0.847 227 D CB -0.027 40.727 40.800 -0.077 0.000 0.942 227 D HN 0.626 nan 8.370 nan 0.000 0.467 228 A N 0.579 122.773 122.820 -1.043 0.000 1.978 228 A HA -0.179 4.141 4.320 0.000 0.000 0.220 228 A C 1.679 178.837 177.584 -0.710 0.000 1.170 228 A CA 0.924 52.030 52.037 -1.552 0.000 0.636 228 A CB -0.888 17.262 19.000 -1.417 0.000 0.810 228 A HN 0.154 nan 8.150 nan 0.000 0.448 229 F N -0.083 119.712 119.950 -0.258 0.000 2.641 229 F HA 0.136 4.663 4.527 0.000 0.000 0.298 229 F C 2.366 178.074 175.800 -0.154 0.000 1.146 229 F CA -0.050 57.853 58.000 -0.161 0.000 1.464 229 F CB -0.839 38.079 39.000 -0.137 0.000 1.101 229 F HN 0.250 nan 8.300 nan 0.000 0.585 230 A N -0.751 121.995 122.820 -0.122 0.000 2.167 230 A HA 0.063 4.383 4.320 0.000 0.000 0.214 230 A C 0.540 177.784 177.584 -0.568 0.000 1.151 230 A CA 0.035 51.872 52.037 -0.333 0.000 0.735 230 A CB -0.949 17.756 19.000 -0.491 0.000 0.802 230 A HN 0.134 nan 8.150 nan 0.000 0.467 231 F N 0.978 120.894 119.950 -0.056 0.000 2.438 231 F HA 0.509 5.036 4.527 0.000 0.000 0.356 231 F C 0.511 176.318 175.800 0.012 0.000 1.099 231 F CA -0.361 57.637 58.000 -0.003 0.000 1.185 231 F CB 0.624 39.634 39.000 0.017 0.000 1.115 231 F HN 0.125 nan 8.300 nan 0.000 0.526 232 I N 0.000 120.621 120.570 0.085 0.000 2.984 232 I HA 0.000 4.170 4.170 0.000 0.000 0.288 232 I CA 0.000 61.334 61.300 0.056 0.000 1.566 232 I CB 0.000 38.001 38.000 0.002 0.000 1.214 232 I HN 0.000 nan 8.210 nan 0.000 0.494