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 1xcb_1_C DATA FIRST_RESID 2 DATA SEQUENCE KVPEAAISRL ITYLRILEEL EAQGVHRTSS EQLGELAQVT AFQVRKDLSY DATA SEQUENCE FGSYGTRGVG YTVPVLKREL RHILGLNRKW GLCIVGXGRL GSALADYPGF DATA SEQUENCE GESFELRGFF DVDPEKVGRP VRGGVIEHVD LLPQRVPGRI EIALLTVPRE DATA SEQUENCE AAQKAADLLV AAGIKGILNF APVVLEVPKE VAVENVDFLA GLTRLSFAIL DATA SEQUENCE NPK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.551 176.600 -0.082 0.000 0.988 2 K CA 0.000 56.294 56.287 0.012 0.000 0.838 2 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 3 V N 3.372 123.118 119.914 -0.281 0.000 2.585 3 V HA 0.221 4.341 4.120 0.000 0.000 0.296 3 V C -1.911 173.953 176.094 -0.382 0.000 1.035 3 V CA -0.582 61.248 62.300 -0.782 0.000 1.084 3 V CB 0.184 31.444 31.823 -0.939 0.000 0.953 3 V HN 0.573 nan 8.190 nan 0.000 0.483 4 P HA 0.257 nan 4.420 nan 0.000 0.275 4 P C 0.441 177.659 177.300 -0.136 0.000 1.266 4 P CA -0.267 62.738 63.100 -0.158 0.000 0.793 4 P CB 0.909 32.550 31.700 -0.098 0.000 1.074 5 E N 0.055 120.204 120.200 -0.086 0.000 2.150 5 E HA -0.127 4.223 4.350 0.000 0.000 0.193 5 E C 2.053 178.609 176.600 -0.073 0.000 0.985 5 E CA 1.294 57.650 56.400 -0.073 0.000 0.814 5 E CB -0.399 29.264 29.700 -0.062 0.000 0.752 5 E HN 0.504 nan 8.360 nan 0.000 0.466 6 A N 1.641 124.419 122.820 -0.069 0.000 1.917 6 A HA -0.237 4.083 4.320 0.000 0.000 0.219 6 A C 2.402 179.945 177.584 -0.067 0.000 1.182 6 A CA 1.903 53.902 52.037 -0.063 0.000 0.633 6 A CB -0.814 18.159 19.000 -0.045 0.000 0.819 6 A HN 0.321 nan 8.150 nan 0.000 0.448 7 A N 0.175 122.956 122.820 -0.066 0.000 1.859 7 A HA -0.184 4.136 4.320 0.000 0.000 0.217 7 A C 2.120 179.693 177.584 -0.019 0.000 1.198 7 A CA 1.763 53.782 52.037 -0.030 0.000 0.629 7 A CB -0.833 18.102 19.000 -0.109 0.000 0.830 7 A HN 0.542 nan 8.150 nan 0.000 0.446 8 I N 0.099 120.654 120.570 -0.024 0.000 2.113 8 I HA -0.341 3.829 4.170 0.000 0.000 0.242 8 I C 2.750 178.824 176.117 -0.071 0.000 1.064 8 I CA 1.827 63.116 61.300 -0.018 0.000 1.320 8 I CB -0.635 37.347 38.000 -0.030 0.000 1.028 8 I HN 0.282 nan 8.210 nan 0.000 0.406 9 S N 0.404 116.048 115.700 -0.093 0.000 2.374 9 S HA -0.226 4.244 4.470 0.000 0.000 0.227 9 S C 2.026 176.507 174.600 -0.199 0.000 1.037 9 S CA 1.441 59.568 58.200 -0.122 0.000 1.024 9 S CB -0.427 62.708 63.200 -0.108 0.000 0.861 9 S HN 0.389 nan 8.310 nan 0.000 0.456 10 R N 0.699 121.047 120.500 -0.254 0.000 2.081 10 R HA 0.004 4.344 4.340 0.000 0.000 0.235 10 R C 2.314 178.125 176.300 -0.815 0.000 1.131 10 R CA 1.175 56.944 56.100 -0.552 0.000 0.960 10 R CB -0.679 29.352 30.300 -0.448 0.000 0.856 10 R HN 0.371 nan 8.270 nan 0.000 0.436 11 L N 0.571 121.601 121.223 -0.322 0.000 2.079 11 L HA -0.205 4.135 4.340 0.000 0.000 0.210 11 L C 2.374 179.192 176.870 -0.088 0.000 1.081 11 L CA 1.241 56.052 54.840 -0.049 0.000 0.752 11 L CB -0.450 41.650 42.059 0.068 0.000 0.896 11 L HN 0.197 nan 8.230 nan 0.000 0.433 12 I N -0.788 119.704 120.570 -0.130 0.000 2.202 12 I HA -0.257 3.913 4.170 0.000 0.000 0.242 12 I C 2.540 178.602 176.117 -0.092 0.000 1.091 12 I CA 1.520 62.772 61.300 -0.080 0.000 1.368 12 I CB -0.711 37.244 38.000 -0.076 0.000 1.058 12 I HN 0.233 nan 8.210 nan 0.000 0.410 13 T N 0.416 114.856 114.554 -0.190 0.000 2.635 13 T HA -0.231 4.119 4.350 0.000 0.000 0.267 13 T C 1.797 176.458 174.700 -0.066 0.000 1.040 13 T CA 1.701 63.701 62.100 -0.167 0.000 1.156 13 T CB -0.532 68.171 68.868 -0.276 0.000 0.863 13 T HN 0.199 nan 8.240 nan 0.000 0.430 14 Y N 0.966 121.246 120.300 -0.032 0.000 2.298 14 Y HA 0.007 4.557 4.550 0.000 0.000 0.287 14 Y C 2.159 178.029 175.900 -0.050 0.000 1.164 14 Y CA -0.225 57.844 58.100 -0.053 0.000 1.229 14 Y CB -0.920 37.490 38.460 -0.085 0.000 0.977 14 Y HN 0.200 nan 8.280 nan 0.000 0.538 15 L N -0.493 120.786 121.223 0.092 0.000 2.131 15 L HA -0.151 4.189 4.340 0.000 0.000 0.206 15 L C 2.331 179.227 176.870 0.044 0.000 1.087 15 L CA 0.982 55.854 54.840 0.053 0.000 0.767 15 L CB -0.140 41.941 42.059 0.036 0.000 0.917 15 L HN 0.131 nan 8.230 nan 0.000 0.441 16 R N -0.178 120.344 120.500 0.036 0.000 2.096 16 R HA -0.143 4.197 4.340 0.000 0.000 0.235 16 R C 2.125 178.447 176.300 0.037 0.000 1.127 16 R CA 1.324 57.444 56.100 0.032 0.000 0.968 16 R CB -0.329 29.983 30.300 0.020 0.000 0.861 16 R HN 0.369 nan 8.270 nan 0.000 0.440 17 I N 0.841 121.441 120.570 0.050 0.000 2.286 17 I HA -0.247 3.923 4.170 0.000 0.000 0.245 17 I C 2.245 178.386 176.117 0.041 0.000 1.104 17 I CA 1.164 62.494 61.300 0.051 0.000 1.397 17 I CB -0.241 37.804 38.000 0.075 0.000 1.072 17 I HN 0.120 nan 8.210 nan 0.000 0.417 18 L N 0.438 121.684 121.223 0.038 0.000 1.994 18 L HA -0.218 4.122 4.340 0.000 0.000 0.208 18 L C 2.534 179.425 176.870 0.034 0.000 1.071 18 L CA 1.608 56.465 54.840 0.027 0.000 0.745 18 L CB -0.713 41.355 42.059 0.015 0.000 0.892 18 L HN 0.229 nan 8.230 nan 0.000 0.431 19 E N -0.138 120.083 120.200 0.034 0.000 2.097 19 E HA -0.236 4.114 4.350 0.000 0.000 0.196 19 E C 1.847 178.466 176.600 0.031 0.000 1.000 19 E CA 1.208 57.628 56.400 0.033 0.000 0.804 19 E CB -0.009 29.712 29.700 0.035 0.000 0.740 19 E HN 0.389 nan 8.360 nan 0.000 0.454 20 E N -0.050 120.169 120.200 0.031 0.000 2.489 20 E HA 0.011 4.361 4.350 0.000 0.000 0.193 20 E C 1.800 178.418 176.600 0.030 0.000 1.057 20 E CA 0.180 56.597 56.400 0.028 0.000 0.866 20 E CB 0.341 30.057 29.700 0.027 0.000 0.916 20 E HN 0.337 nan 8.360 nan 0.000 0.500 21 L N 0.411 121.655 121.223 0.034 0.000 2.221 21 L HA -0.056 4.284 4.340 0.000 0.000 0.202 21 L C 2.408 179.304 176.870 0.042 0.000 1.074 21 L CA 0.689 55.552 54.840 0.039 0.000 0.795 21 L CB -0.065 42.020 42.059 0.043 0.000 0.960 21 L HN 0.097 nan 8.230 nan 0.000 0.458 22 E N 0.677 120.902 120.200 0.042 0.000 2.106 22 E HA -0.176 4.174 4.350 0.000 0.000 0.192 22 E C 2.112 178.728 176.600 0.026 0.000 0.984 22 E CA 1.072 57.495 56.400 0.039 0.000 0.806 22 E CB -0.302 29.419 29.700 0.035 0.000 0.750 22 E HN 0.342 nan 8.360 nan 0.000 0.458 23 A N 1.640 124.474 122.820 0.024 0.000 1.978 23 A HA -0.231 4.089 4.320 0.000 0.000 0.220 23 A C 2.047 179.642 177.584 0.018 0.000 1.170 23 A CA 1.644 53.692 52.037 0.018 0.000 0.636 23 A CB -0.539 18.472 19.000 0.018 0.000 0.810 23 A HN 0.337 nan 8.150 nan 0.000 0.448 24 Q N -1.446 118.367 119.800 0.023 0.000 2.373 24 Q HA 0.284 4.624 4.340 0.000 0.000 0.206 24 Q C 1.083 177.098 176.000 0.026 0.000 0.942 24 Q CA 0.291 56.107 55.803 0.023 0.000 0.953 24 Q CB -0.008 28.745 28.738 0.025 0.000 1.022 24 Q HN 0.873 nan 8.270 nan 0.000 0.502 25 G N 0.449 109.264 108.800 0.026 0.000 2.184 25 G HA2 -0.276 3.684 3.960 0.000 0.000 0.264 25 G HA3 -0.276 3.684 3.960 0.000 0.000 0.264 25 G C 0.327 175.255 174.900 0.047 0.000 0.975 25 G CA 0.121 45.237 45.100 0.027 0.000 0.642 25 G HN 0.265 nan 8.290 nan 0.000 0.536 26 V N 0.152 120.102 119.914 0.059 0.000 2.715 26 V HA 0.360 4.480 4.120 0.000 0.000 0.299 26 V C 1.434 177.615 176.094 0.146 0.000 1.054 26 V CA 0.852 63.204 62.300 0.087 0.000 1.077 26 V CB 1.573 33.438 31.823 0.070 0.000 0.972 26 V HN 0.481 nan 8.190 nan 0.000 0.484 27 H N 2.957 122.045 119.070 0.031 0.000 2.926 27 H HA 0.367 4.923 4.556 0.000 0.000 0.249 27 H C 0.850 176.205 175.328 0.045 0.000 0.963 27 H CA -0.497 55.572 56.048 0.035 0.000 1.158 27 H CB 0.795 30.576 29.762 0.030 0.000 1.445 27 H HN 0.467 nan 8.280 nan 0.000 0.452 28 R N 1.298 121.813 120.500 0.026 0.000 2.437 28 R HA 0.320 4.660 4.340 0.000 0.000 0.310 28 R C -1.108 175.210 176.300 0.030 0.000 0.955 28 R CA -0.165 55.907 56.100 -0.046 0.000 0.851 28 R CB 1.745 31.988 30.300 -0.094 0.000 1.161 28 R HN 0.180 nan 8.270 nan 0.000 0.446 29 T N 0.872 115.464 114.554 0.064 0.000 2.778 29 T HA 0.777 5.127 4.350 0.000 0.000 0.293 29 T C -0.990 173.811 174.700 0.167 0.000 1.144 29 T CA -0.032 62.121 62.100 0.089 0.000 1.010 29 T CB 0.912 69.823 68.868 0.071 0.000 1.325 29 T HN 0.687 nan 8.240 nan 0.000 0.515 30 S N -0.286 115.520 115.700 0.176 0.000 2.973 30 S HA 0.463 4.933 4.470 0.000 0.000 0.317 30 S C 1.196 175.952 174.600 0.260 0.000 1.196 30 S CA 0.246 58.611 58.200 0.276 0.000 0.894 30 S CB 0.687 63.955 63.200 0.114 0.000 1.292 30 S HN 1.037 nan 8.310 nan 0.000 0.614 31 S N 0.339 116.205 115.700 0.277 0.000 2.446 31 S HA 0.020 4.490 4.470 0.000 0.000 0.225 31 S C 1.298 175.939 174.600 0.068 0.000 1.016 31 S CA 0.513 58.804 58.200 0.151 0.000 0.943 31 S CB -0.652 62.650 63.200 0.170 0.000 0.786 31 S HN 0.626 nan 8.310 nan 0.000 0.508 32 E N 2.174 122.419 120.200 0.075 0.000 2.001 32 E HA -0.224 4.126 4.350 0.000 0.000 0.195 32 E C 2.185 178.813 176.600 0.046 0.000 1.002 32 E CA 1.474 57.907 56.400 0.055 0.000 0.819 32 E CB -0.885 28.843 29.700 0.048 0.000 0.769 32 E HN 0.747 nan 8.360 nan 0.000 0.454 33 Q N 0.420 120.247 119.800 0.045 0.000 1.927 33 Q HA -0.216 4.124 4.340 0.000 0.000 0.210 33 Q C 2.365 178.383 176.000 0.030 0.000 1.001 33 Q CA 1.648 57.473 55.803 0.038 0.000 0.862 33 Q CB -0.260 28.502 28.738 0.039 0.000 0.934 33 Q HN 0.095 nan 8.270 nan 0.000 0.420 34 L N 0.484 121.708 121.223 0.001 0.000 2.054 34 L HA -0.247 4.093 4.340 0.000 0.000 0.220 34 L C 2.363 179.251 176.870 0.030 0.000 1.081 34 L CA 2.354 57.179 54.840 -0.025 0.000 0.780 34 L CB -1.401 40.539 42.059 -0.198 0.000 0.893 34 L HN 0.545 nan 8.230 nan 0.000 0.438 35 G N -1.643 107.167 108.800 0.016 0.000 2.469 35 G HA2 -0.333 3.627 3.960 0.000 0.000 0.219 35 G HA3 -0.333 3.627 3.960 0.000 0.000 0.219 35 G C 1.531 176.482 174.900 0.085 0.000 1.150 35 G CA 0.992 46.133 45.100 0.067 0.000 0.763 35 G HN 0.520 nan 8.290 nan 0.000 0.561 36 E N 0.072 120.310 120.200 0.065 0.000 2.008 36 E HA -0.046 4.304 4.350 0.000 0.000 0.191 36 E C 2.620 179.257 176.600 0.063 0.000 0.986 36 E CA 0.555 56.990 56.400 0.060 0.000 0.807 36 E CB -0.297 29.431 29.700 0.048 0.000 0.766 36 E HN 0.374 nan 8.360 nan 0.000 0.450 37 L N 0.609 121.868 121.223 0.060 0.000 2.103 37 L HA -0.278 4.062 4.340 0.000 0.000 0.215 37 L C 2.593 179.506 176.870 0.072 0.000 1.080 37 L CA 1.586 56.462 54.840 0.060 0.000 0.764 37 L CB -0.457 41.637 42.059 0.058 0.000 0.890 37 L HN 0.295 nan 8.230 nan 0.000 0.435 38 A N -1.723 121.161 122.820 0.107 0.000 2.081 38 A HA -0.035 4.285 4.320 0.000 0.000 0.214 38 A C 0.979 178.610 177.584 0.079 0.000 1.158 38 A CA 0.237 52.342 52.037 0.113 0.000 0.724 38 A CB 0.056 19.204 19.000 0.246 0.000 0.826 38 A HN 0.551 nan 8.150 nan 0.000 0.463 39 Q N -1.168 118.682 119.800 0.084 0.000 2.441 39 Q HA -0.101 4.239 4.340 0.000 0.000 0.300 39 Q C -0.520 175.523 176.000 0.072 0.000 1.419 39 Q CA 0.384 56.227 55.803 0.067 0.000 0.751 39 Q CB -2.635 26.132 28.738 0.048 0.000 1.107 39 Q HN 1.138 nan 8.270 nan 0.000 0.385 40 V N -4.734 115.239 119.914 0.098 0.000 3.181 40 V HA 0.746 4.866 4.120 0.000 0.000 0.307 40 V C 0.301 176.460 176.094 0.109 0.000 1.310 40 V CA -0.778 61.585 62.300 0.106 0.000 1.067 40 V CB 2.101 34.012 31.823 0.147 0.000 1.081 40 V HN 0.184 nan 8.190 nan 0.000 0.453 41 T N 0.868 115.493 114.554 0.118 0.000 2.882 41 T HA 0.564 4.914 4.350 0.000 0.000 0.287 41 T C 1.414 176.190 174.700 0.127 0.000 1.014 41 T CA 0.321 62.500 62.100 0.132 0.000 1.049 41 T CB 1.432 70.411 68.868 0.186 0.000 1.001 41 T HN 1.357 nan 8.240 nan 0.000 0.525 42 A N 1.613 124.509 122.820 0.126 0.000 1.940 42 A HA -0.070 4.250 4.320 0.000 0.000 0.219 42 A C 1.861 179.533 177.584 0.146 0.000 1.176 42 A CA 1.383 53.485 52.037 0.108 0.000 0.631 42 A CB -0.947 18.116 19.000 0.105 0.000 0.814 42 A HN 0.803 nan 8.150 nan 0.000 0.446 43 F N 0.790 120.760 119.950 0.034 0.000 2.102 43 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 43 F C 2.284 178.110 175.800 0.044 0.000 1.105 43 F CA 2.233 60.252 58.000 0.031 0.000 1.239 43 F CB -0.707 38.307 39.000 0.025 0.000 0.991 43 F HN 0.317 nan 8.300 nan 0.000 0.474 44 Q N 0.562 120.320 119.800 -0.071 0.000 2.152 44 Q HA -0.147 4.193 4.340 0.000 0.000 0.206 44 Q C 2.017 177.981 176.000 -0.059 0.000 0.985 44 Q CA 2.332 58.059 55.803 -0.126 0.000 0.863 44 Q CB -0.715 28.058 28.738 0.058 0.000 0.904 44 Q HN 0.374 nan 8.270 nan 0.000 0.422 45 V N 0.064 119.950 119.914 -0.047 0.000 2.453 45 V HA -0.172 3.948 4.120 0.000 0.000 0.247 45 V C 2.283 178.284 176.094 -0.155 0.000 1.048 45 V CA 1.987 64.172 62.300 -0.192 0.000 1.049 45 V CB -0.468 31.156 31.823 -0.331 0.000 0.672 45 V HN 0.315 nan 8.190 nan 0.000 0.457 46 R N 0.140 120.590 120.500 -0.085 0.000 2.075 46 R HA -0.133 4.207 4.340 0.000 0.000 0.232 46 R C 2.447 178.682 176.300 -0.109 0.000 1.126 46 R CA 1.485 57.574 56.100 -0.019 0.000 0.963 46 R CB -0.290 30.042 30.300 0.053 0.000 0.858 46 R HN 0.427 nan 8.270 nan 0.000 0.435 47 K N 0.789 121.006 120.400 -0.305 0.000 2.057 47 K HA -0.165 4.155 4.320 0.000 0.000 0.207 47 K C 1.390 177.859 176.600 -0.219 0.000 1.049 47 K CA 1.823 57.871 56.287 -0.399 0.000 0.931 47 K CB 0.048 32.151 32.500 -0.662 0.000 0.714 47 K HN 0.066 nan 8.250 nan 0.000 0.440 48 D N 0.992 121.419 120.400 0.045 0.000 2.092 48 D HA -0.189 4.451 4.640 0.000 0.000 0.193 48 D C 1.977 178.472 176.300 0.325 0.000 0.994 48 D CA 1.184 55.388 54.000 0.339 0.000 0.828 48 D CB -0.235 40.794 40.800 0.383 0.000 0.963 48 D HN 0.254 nan 8.370 nan 0.000 0.450 49 L N 0.931 122.264 121.223 0.183 0.000 2.265 49 L HA -0.138 4.202 4.340 0.000 0.000 0.215 49 L C 2.492 179.491 176.870 0.217 0.000 1.117 49 L CA 0.481 55.445 54.840 0.206 0.000 0.782 49 L CB -0.280 41.806 42.059 0.046 0.000 0.914 49 L HN -0.063 nan 8.230 nan 0.000 0.441 50 S N -0.770 114.929 115.700 -0.001 0.000 2.356 50 S HA -0.199 4.271 4.470 0.000 0.000 0.223 50 S C 1.727 176.190 174.600 -0.228 0.000 1.032 50 S CA 1.224 59.347 58.200 -0.128 0.000 1.005 50 S CB -0.433 62.576 63.200 -0.318 0.000 0.867 50 S HN 0.406 nan 8.310 nan 0.000 0.449 51 Y N 0.701 120.748 120.300 -0.422 0.000 2.617 51 Y HA -0.057 4.493 4.550 0.000 0.000 0.284 51 Y C 0.095 175.448 175.900 -0.912 0.000 1.162 51 Y CA 0.271 57.921 58.100 -0.751 0.000 1.399 51 Y CB -0.808 37.000 38.460 -1.087 0.000 0.962 51 Y HN 0.148 nan 8.280 nan 0.000 0.576 52 F N -1.278 118.832 119.950 0.266 0.000 2.561 52 F HA 0.577 5.104 4.527 -0.000 0.000 0.313 52 F C 0.924 176.892 175.800 0.280 0.000 1.126 52 F CA -1.314 56.831 58.000 0.242 0.000 0.918 52 F CB 0.989 40.137 39.000 0.247 0.000 1.199 52 F HN -0.001 nan 8.300 nan 0.000 0.444 53 G N 2.059 111.032 108.800 0.290 0.000 2.530 53 G HA2 -0.003 3.957 3.960 0.000 0.000 0.405 53 G HA3 -0.003 3.957 3.960 0.000 0.000 0.405 53 G C -0.295 174.590 174.900 -0.024 0.000 1.363 53 G CA 0.191 45.331 45.100 0.067 0.000 0.927 53 G HN 1.460 nan 8.290 nan 0.000 0.525 54 S N -2.100 113.365 115.700 -0.391 0.000 2.564 54 S HA 0.750 5.220 4.470 0.000 0.000 0.274 54 S C -0.573 173.625 174.600 -0.670 0.000 1.124 54 S CA -0.109 57.933 58.200 -0.264 0.000 0.869 54 S CB 2.040 65.154 63.200 -0.145 0.000 1.105 54 S HN 1.112 nan 8.310 nan 0.000 0.472 55 Y N 0.127 120.482 120.300 0.092 0.000 2.729 55 Y HA 0.426 4.976 4.550 0.000 0.000 0.266 55 Y C 1.639 177.519 175.900 -0.034 0.000 1.064 55 Y CA -0.252 57.917 58.100 0.115 0.000 1.251 55 Y CB 0.779 39.431 38.460 0.320 0.000 1.379 55 Y HN 0.844 nan 8.280 nan 0.000 0.569 56 G N -0.240 108.591 108.800 0.052 0.000 3.324 56 G HA2 0.033 3.993 3.960 0.000 0.000 0.251 56 G HA3 0.033 3.993 3.960 0.000 0.000 0.251 56 G C 1.362 176.222 174.900 -0.067 0.000 1.072 56 G CA 0.647 45.700 45.100 -0.078 0.000 0.787 56 G HN 0.295 nan 8.290 nan 0.000 0.537 57 T N 1.398 115.919 114.554 -0.054 0.000 2.564 57 T HA -0.335 4.015 4.350 0.000 0.000 0.264 57 T C 2.218 176.885 174.700 -0.054 0.000 1.100 57 T CA 1.687 63.756 62.100 -0.052 0.000 1.171 57 T CB -0.427 68.406 68.868 -0.059 0.000 0.863 57 T HN 0.482 nan 8.240 nan 0.000 0.430 58 R N 2.139 122.600 120.500 -0.064 0.000 2.323 58 R HA 0.314 4.654 4.340 0.000 0.000 0.198 58 R C 1.930 178.186 176.300 -0.074 0.000 0.988 58 R CA 0.477 56.541 56.100 -0.061 0.000 1.041 58 R CB -1.023 29.242 30.300 -0.057 0.000 0.926 58 R HN 0.611 nan 8.270 nan 0.000 0.476 59 G N 1.350 110.092 108.800 -0.097 0.000 2.379 59 G HA2 -0.253 3.707 3.960 0.000 0.000 0.297 59 G HA3 -0.253 3.707 3.960 0.000 0.000 0.297 59 G C 0.288 175.116 174.900 -0.121 0.000 1.004 59 G CA 0.546 45.578 45.100 -0.112 0.000 0.921 59 G HN 0.283 nan 8.290 nan 0.000 0.511 60 V N -0.068 119.759 119.914 -0.145 0.000 2.933 60 V HA 0.594 4.714 4.120 0.000 0.000 0.374 60 V C 1.638 177.632 176.094 -0.166 0.000 1.321 60 V CA 0.423 62.651 62.300 -0.121 0.000 1.290 60 V CB -0.662 31.108 31.823 -0.087 0.000 1.346 60 V HN 1.883 nan 8.190 nan 0.000 0.560 61 G N 0.605 109.240 108.800 -0.276 0.000 2.562 61 G HA2 -0.243 3.717 3.960 0.000 0.000 0.250 61 G HA3 -0.243 3.717 3.960 0.000 0.000 0.250 61 G C -0.722 173.844 174.900 -0.556 0.000 1.269 61 G CA 0.216 45.092 45.100 -0.374 0.000 0.919 61 G HN 0.406 nan 8.290 nan 0.000 0.574 62 Y N -1.071 119.224 120.300 -0.008 0.000 2.576 62 Y HA 0.667 5.217 4.550 0.000 0.000 0.346 62 Y C 0.585 176.475 175.900 -0.017 0.000 1.018 62 Y CA -0.475 57.629 58.100 0.006 0.000 1.050 62 Y CB 1.925 40.390 38.460 0.008 0.000 1.280 62 Y HN 0.528 nan 8.280 nan 0.000 0.474 63 T N 1.873 116.527 114.554 0.167 0.000 2.781 63 T HA 0.208 4.558 4.350 0.000 0.000 0.305 63 T C 1.222 176.012 174.700 0.151 0.000 1.001 63 T CA -0.423 61.725 62.100 0.081 0.000 0.950 63 T CB 0.708 69.618 68.868 0.069 0.000 0.955 63 T HN 0.605 nan 8.240 nan 0.000 0.471 64 V N 6.260 126.265 119.914 0.151 0.000 2.257 64 V HA -0.252 3.868 4.120 0.000 0.000 0.257 64 V C -0.387 175.780 176.094 0.121 0.000 1.077 64 V CA 2.104 64.482 62.300 0.129 0.000 1.063 64 V CB -1.554 30.353 31.823 0.141 0.000 0.664 64 V HN 0.649 nan 8.190 nan 0.000 0.450 65 P HA -0.141 nan 4.420 nan 0.000 0.213 65 P C 1.897 179.260 177.300 0.105 0.000 1.170 65 P CA 1.814 64.983 63.100 0.115 0.000 0.902 65 P CB -0.163 31.612 31.700 0.124 0.000 0.789 66 V N -0.884 119.105 119.914 0.126 0.000 2.295 66 V HA -0.197 3.923 4.120 0.000 0.000 0.246 66 V C 2.371 178.540 176.094 0.125 0.000 1.049 66 V CA 1.567 63.944 62.300 0.128 0.000 1.024 66 V CB -1.283 30.627 31.823 0.146 0.000 0.648 66 V HN 0.052 nan 8.190 nan 0.000 0.447 67 L N 0.051 121.338 121.223 0.107 0.000 2.291 67 L HA -0.048 4.292 4.340 0.000 0.000 0.214 67 L C 2.281 179.144 176.870 -0.012 0.000 1.120 67 L CA 1.773 56.624 54.840 0.018 0.000 0.799 67 L CB -0.722 41.295 42.059 -0.069 0.000 0.925 67 L HN 0.268 nan 8.230 nan 0.000 0.446 68 K N 0.218 120.636 120.400 0.029 0.000 1.984 68 K HA -0.213 4.107 4.320 0.000 0.000 0.209 68 K C 2.242 178.870 176.600 0.045 0.000 1.046 68 K CA 1.760 58.064 56.287 0.029 0.000 0.934 68 K CB -0.135 32.391 32.500 0.043 0.000 0.717 68 K HN 0.461 nan 8.250 nan 0.000 0.438 69 R N -0.109 120.437 120.500 0.077 0.000 2.189 69 R HA -0.002 4.338 4.340 0.000 0.000 0.218 69 R C 1.622 178.022 176.300 0.166 0.000 1.074 69 R CA 0.961 57.135 56.100 0.124 0.000 0.991 69 R CB -0.093 30.296 30.300 0.148 0.000 0.883 69 R HN 0.144 nan 8.270 nan 0.000 0.457 70 E N 1.314 121.583 120.200 0.114 0.000 2.150 70 E HA -0.065 4.285 4.350 0.000 0.000 0.193 70 E C 2.010 178.645 176.600 0.058 0.000 0.985 70 E CA 0.894 57.366 56.400 0.120 0.000 0.814 70 E CB 0.002 29.785 29.700 0.137 0.000 0.752 70 E HN 0.434 nan 8.360 nan 0.000 0.466 71 L N -0.030 121.192 121.223 -0.002 0.000 2.095 71 L HA -0.061 4.279 4.340 0.000 0.000 0.204 71 L C 2.550 179.420 176.870 -0.000 0.000 1.080 71 L CA 0.704 55.525 54.840 -0.032 0.000 0.759 71 L CB -0.183 41.857 42.059 -0.032 0.000 0.914 71 L HN -0.009 nan 8.230 nan 0.000 0.439 72 R N -1.170 119.347 120.500 0.029 0.000 2.127 72 R HA -0.173 4.167 4.340 0.000 0.000 0.238 72 R C 2.275 178.564 176.300 -0.017 0.000 1.134 72 R CA 1.041 57.147 56.100 0.009 0.000 0.975 72 R CB -0.340 29.963 30.300 0.005 0.000 0.865 72 R HN 0.422 nan 8.270 nan 0.000 0.447 73 H N 0.156 119.221 119.070 -0.008 0.000 2.363 73 H HA 0.021 4.577 4.556 0.000 0.000 0.301 73 H C 2.149 177.456 175.328 -0.035 0.000 1.074 73 H CA 1.414 57.459 56.048 -0.006 0.000 1.354 73 H CB 0.166 29.936 29.762 0.013 0.000 1.397 73 H HN 0.158 nan 8.280 nan 0.000 0.516 74 I N 0.426 121.014 120.570 0.030 0.000 2.226 74 I HA -0.248 3.922 4.170 0.000 0.000 0.245 74 I C 1.818 177.850 176.117 -0.142 0.000 1.100 74 I CA 0.687 61.895 61.300 -0.154 0.000 1.374 74 I CB -0.076 37.698 38.000 -0.378 0.000 1.057 74 I HN 0.138 nan 8.210 nan 0.000 0.413 75 L N 0.365 121.541 121.223 -0.080 0.000 2.395 75 L HA 0.102 4.442 4.340 0.000 0.000 0.218 75 L C 1.786 178.688 176.870 0.054 0.000 1.130 75 L CA 1.338 56.160 54.840 -0.030 0.000 0.826 75 L CB -1.470 40.582 42.059 -0.011 0.000 0.941 75 L HN 0.509 nan 8.230 nan 0.000 0.451 76 G N -1.070 107.766 108.800 0.060 0.000 2.157 76 G HA2 -0.258 3.702 3.960 0.000 0.000 0.239 76 G HA3 -0.258 3.702 3.960 0.000 0.000 0.239 76 G C 0.603 175.605 174.900 0.170 0.000 0.982 76 G CA 0.201 45.396 45.100 0.159 0.000 0.650 76 G HN 0.237 nan 8.290 nan 0.000 0.527 77 L N 1.257 122.504 121.223 0.040 0.000 2.713 77 L HA 0.224 4.564 4.340 0.000 0.000 0.245 77 L C 1.853 178.656 176.870 -0.111 0.000 1.169 77 L CA 1.282 56.106 54.840 -0.026 0.000 0.962 77 L CB -0.753 41.293 42.059 -0.022 0.000 1.161 77 L HN 0.477 nan 8.230 nan 0.000 0.427 78 N N 0.231 118.820 118.700 -0.185 0.000 2.244 78 N HA -0.028 4.712 4.740 0.000 0.000 0.189 78 N C 0.648 176.027 175.510 -0.218 0.000 1.047 78 N CA 0.140 53.036 53.050 -0.257 0.000 0.870 78 N CB -0.434 37.793 38.487 -0.433 0.000 1.041 78 N HN 0.250 nan 8.380 nan 0.000 0.448 79 R N 1.437 121.767 120.500 -0.284 0.000 2.758 79 R HA 0.021 4.361 4.340 0.000 0.000 0.263 79 R C -0.251 175.853 176.300 -0.327 0.000 1.010 79 R CA 0.154 56.034 56.100 -0.367 0.000 1.114 79 R CB 0.398 30.323 30.300 -0.624 0.000 0.985 79 R HN 0.172 nan 8.270 nan 0.000 0.439 80 K N 3.322 123.570 120.400 -0.253 0.000 2.268 80 K HA 0.117 4.437 4.320 0.000 0.000 0.276 80 K C -1.001 175.538 176.600 -0.103 0.000 1.080 80 K CA -0.546 55.660 56.287 -0.134 0.000 0.910 80 K CB 0.435 32.888 32.500 -0.078 0.000 1.163 80 K HN 0.428 nan 8.250 nan 0.000 0.465 81 W N 1.810 123.020 121.300 -0.150 0.000 2.202 81 W HA 0.271 4.931 4.660 0.000 0.000 0.332 81 W C 1.022 177.565 176.519 0.040 0.000 1.263 81 W CA -0.186 57.144 57.345 -0.025 0.000 1.223 81 W CB 0.865 30.369 29.460 0.074 0.000 1.128 81 W HN 0.614 nan 8.180 nan 0.000 0.573 82 G N 3.023 111.997 108.800 0.290 0.000 2.319 82 G HA2 0.551 4.511 3.960 0.000 0.000 0.308 82 G HA3 0.551 4.511 3.960 0.000 0.000 0.308 82 G C -1.325 173.675 174.900 0.167 0.000 1.117 82 G CA -0.542 44.657 45.100 0.166 0.000 0.903 82 G HN 0.286 nan 8.290 nan 0.000 0.436 83 L N 1.541 122.817 121.223 0.089 0.000 2.334 83 L HA 0.759 5.099 4.340 0.000 0.000 0.270 83 L C 0.499 177.305 176.870 -0.108 0.000 1.018 83 L CA -0.591 54.260 54.840 0.019 0.000 0.811 83 L CB 1.952 44.006 42.059 -0.008 0.000 1.271 83 L HN 0.789 nan 8.230 nan 0.000 0.443 84 C N 0.994 120.236 119.300 -0.097 0.000 3.086 84 C HA 0.781 5.241 4.460 0.000 0.000 0.311 84 C C -0.839 174.086 174.990 -0.108 0.000 1.260 84 C CA -1.034 57.882 59.018 -0.171 0.000 1.426 84 C CB 0.622 28.413 27.740 0.085 0.000 1.826 84 C HN 0.658 nan 8.230 nan 0.000 0.474 85 I N 2.110 122.575 120.570 -0.175 0.000 2.474 85 I HA 0.636 4.806 4.170 0.000 0.000 0.294 85 I C -0.644 175.510 176.117 0.063 0.000 1.005 85 I CA -0.737 60.546 61.300 -0.029 0.000 1.113 85 I CB 2.073 40.081 38.000 0.013 0.000 1.289 85 I HN 0.548 nan 8.210 nan 0.000 0.436 86 V N 5.067 125.032 119.914 0.085 0.000 2.380 86 V HA 0.857 4.977 4.120 0.000 0.000 0.286 86 V C 0.261 176.387 176.094 0.054 0.000 1.015 86 V CA -0.014 62.354 62.300 0.114 0.000 0.834 86 V CB 0.877 32.761 31.823 0.102 0.000 1.009 86 V HN 1.109 nan 8.190 nan 0.000 0.428 90 R N -0.659 119.830 120.500 -0.018 0.000 2.057 90 R HA 0.114 4.454 4.340 0.000 0.000 0.229 90 R C 2.593 178.879 176.300 -0.023 0.000 1.136 90 R CA 1.421 57.513 56.100 -0.014 0.000 0.952 90 R CB -0.526 29.770 30.300 -0.007 0.000 0.848 90 R HN 0.272 nan 8.270 nan 0.000 0.430 91 L N 0.776 121.971 121.223 -0.047 0.000 2.046 91 L HA -0.030 4.310 4.340 0.000 0.000 0.208 91 L C 2.040 178.837 176.870 -0.121 0.000 1.077 91 L CA 2.147 56.932 54.840 -0.092 0.000 0.747 91 L CB -1.018 40.946 42.059 -0.159 0.000 0.896 91 L HN 0.219 nan 8.230 nan 0.000 0.432 92 G N -1.666 107.075 108.800 -0.098 0.000 2.414 92 G HA2 -0.229 3.731 3.960 0.000 0.000 0.215 92 G HA3 -0.229 3.731 3.960 0.000 0.000 0.215 92 G C 1.555 176.458 174.900 0.004 0.000 1.188 92 G CA 0.800 45.864 45.100 -0.060 0.000 0.783 92 G HN 0.469 nan 8.290 nan 0.000 0.537 93 S N 1.058 116.757 115.700 -0.002 0.000 2.400 93 S HA -0.019 4.451 4.470 0.000 0.000 0.232 93 S C 2.686 177.298 174.600 0.021 0.000 1.025 93 S CA 1.184 59.384 58.200 -0.001 0.000 0.993 93 S CB -0.284 62.906 63.200 -0.017 0.000 0.808 93 S HN 0.606 nan 8.310 nan 0.000 0.478 94 A N 1.699 124.532 122.820 0.022 0.000 1.841 94 A HA 0.041 4.361 4.320 0.000 0.000 0.214 94 A C 2.098 179.745 177.584 0.104 0.000 1.195 94 A CA 1.053 53.120 52.037 0.050 0.000 0.611 94 A CB -0.890 18.131 19.000 0.035 0.000 0.835 94 A HN 0.411 nan 8.150 nan 0.000 0.443 95 L N -0.452 120.819 121.223 0.080 0.000 1.997 95 L HA -0.319 4.021 4.340 0.000 0.000 0.216 95 L C 3.100 180.185 176.870 0.359 0.000 1.074 95 L CA 1.461 56.402 54.840 0.168 0.000 0.763 95 L CB -0.684 41.411 42.059 0.060 0.000 0.890 95 L HN 0.469 nan 8.230 nan 0.000 0.434 96 A N -0.574 122.402 122.820 0.261 0.000 2.009 96 A HA -0.276 4.044 4.320 0.000 0.000 0.222 96 A C 1.808 179.544 177.584 0.253 0.000 1.175 96 A CA 2.346 54.551 52.037 0.281 0.000 0.651 96 A CB -0.522 18.557 19.000 0.131 0.000 0.815 96 A HN 0.484 nan 8.150 nan 0.000 0.459 97 D N -2.716 117.810 120.400 0.211 0.000 2.339 97 D HA 0.083 4.723 4.640 0.000 0.000 0.217 97 D C 0.097 176.546 176.300 0.249 0.000 1.050 97 D CA -0.169 53.936 54.000 0.174 0.000 0.856 97 D CB -0.165 40.686 40.800 0.085 0.000 0.922 97 D HN 0.491 nan 8.370 nan 0.000 0.518 98 Y N 3.249 123.678 120.300 0.216 0.000 2.805 98 Y HA -0.032 4.518 4.550 0.000 0.000 0.337 98 Y C -1.232 174.768 175.900 0.168 0.000 1.252 98 Y CA -0.934 57.226 58.100 0.101 0.000 1.515 98 Y CB 0.889 39.286 38.460 -0.105 0.000 1.305 98 Y HN -0.059 nan 8.280 nan 0.000 0.600 99 P HA 0.109 nan 4.420 nan 0.000 0.232 99 P C 0.569 177.703 177.300 -0.277 0.000 1.170 99 P CA 0.952 63.903 63.100 -0.249 0.000 0.824 99 P CB 0.468 32.023 31.700 -0.241 0.000 0.896 100 G N -0.618 107.747 108.800 -0.726 0.000 3.530 100 G HA2 0.069 4.029 3.960 0.000 0.000 0.269 100 G HA3 0.069 4.029 3.960 0.000 0.000 0.269 100 G C 0.423 175.333 174.900 0.018 0.000 1.314 100 G CA -0.371 44.555 45.100 -0.290 0.000 1.441 100 G HN 0.022 nan 8.290 nan 0.000 0.595 101 F N 1.119 121.174 119.950 0.174 0.000 2.293 101 F HA 0.193 4.720 4.527 0.000 0.000 0.300 101 F C 2.027 177.994 175.800 0.278 0.000 1.086 101 F CA 1.343 59.500 58.000 0.261 0.000 1.375 101 F CB 0.202 39.347 39.000 0.242 0.000 1.045 101 F HN 0.471 nan 8.300 nan 0.000 0.516 102 G N 0.075 109.082 108.800 0.346 0.000 2.660 102 G HA2 -0.292 3.668 3.960 0.000 0.000 0.247 102 G HA3 -0.292 3.668 3.960 0.000 0.000 0.247 102 G C 0.152 175.180 174.900 0.214 0.000 1.328 102 G CA -0.031 45.220 45.100 0.251 0.000 0.884 102 G HN 0.147 nan 8.290 nan 0.000 0.531 103 E N -0.653 119.624 120.200 0.128 0.000 2.472 103 E HA 0.371 4.721 4.350 0.000 0.000 0.196 103 E C 2.320 178.927 176.600 0.012 0.000 1.033 103 E CA 1.284 57.725 56.400 0.070 0.000 0.886 103 E CB 0.158 29.880 29.700 0.037 0.000 0.944 103 E HN 0.355 nan 8.360 nan 0.000 0.492 104 S N -0.696 114.972 115.700 -0.053 0.000 2.486 104 S HA 0.228 4.698 4.470 0.000 0.000 0.220 104 S C -0.332 174.026 174.600 -0.404 0.000 1.011 104 S CA 0.016 58.041 58.200 -0.292 0.000 0.921 104 S CB 0.195 63.075 63.200 -0.533 0.000 0.785 104 S HN 0.133 nan 8.310 nan 0.000 0.517 105 F N 1.506 121.581 119.950 0.208 0.000 2.493 105 F HA 0.530 5.057 4.527 0.000 0.000 0.329 105 F C -0.078 175.788 175.800 0.110 0.000 1.126 105 F CA -0.957 57.161 58.000 0.196 0.000 0.937 105 F CB 1.378 40.508 39.000 0.217 0.000 1.146 105 F HN -0.101 nan 8.300 nan 0.000 0.442 106 E N 4.141 124.461 120.200 0.199 0.000 2.199 106 E HA 0.515 4.865 4.350 0.000 0.000 0.265 106 E C -1.417 175.155 176.600 -0.048 0.000 0.882 106 E CA -0.662 55.771 56.400 0.054 0.000 0.759 106 E CB 1.351 31.080 29.700 0.049 0.000 1.148 106 E HN 0.643 nan 8.360 nan 0.000 0.412 107 L N 5.091 126.208 121.223 -0.177 0.000 2.380 107 L HA 0.393 4.733 4.340 0.000 0.000 0.273 107 L C 0.774 177.534 176.870 -0.183 0.000 1.138 107 L CA 0.073 54.751 54.840 -0.270 0.000 0.832 107 L CB 0.497 42.380 42.059 -0.293 0.000 1.124 107 L HN 0.708 nan 8.230 nan 0.000 0.454 108 R N 1.239 121.561 120.500 -0.296 0.000 2.490 108 R HA 0.409 4.749 4.340 0.000 0.000 0.410 108 R C -0.380 175.754 176.300 -0.277 0.000 0.876 108 R CA -0.408 55.586 56.100 -0.176 0.000 1.061 108 R CB 0.379 30.649 30.300 -0.051 0.000 1.553 108 R HN 0.678 nan 8.270 nan 0.000 0.593 109 G N 1.107 109.455 108.800 -0.753 0.000 2.617 109 G HA2 0.487 4.447 3.960 0.000 0.000 0.305 109 G HA3 0.487 4.447 3.960 0.000 0.000 0.305 109 G C -1.625 172.389 174.900 -1.477 0.000 1.436 109 G CA -0.610 43.977 45.100 -0.855 0.000 1.036 109 G HN 0.074 nan 8.290 nan 0.000 0.589 110 F N 1.854 121.237 119.950 -0.945 0.000 2.610 110 F HA 0.610 5.137 4.527 -0.000 0.000 0.355 110 F C -0.527 174.806 175.800 -0.779 0.000 1.140 110 F CA -1.080 56.547 58.000 -0.623 0.000 1.037 110 F CB 1.422 40.230 39.000 -0.320 0.000 1.287 110 F HN 0.308 nan 8.300 nan 0.000 0.457 111 F N 1.381 121.367 119.950 0.060 0.000 2.492 111 F HA 0.650 5.177 4.527 -0.000 0.000 0.327 111 F C 0.044 175.836 175.800 -0.014 0.000 1.079 111 F CA -0.756 57.252 58.000 0.014 0.000 0.967 111 F CB 1.501 40.479 39.000 -0.036 0.000 1.169 111 F HN 0.351 nan 8.300 nan 0.000 0.472 112 D N -0.055 120.415 120.400 0.117 0.000 2.677 112 D HA 0.431 5.071 4.640 0.000 0.000 0.298 112 D C -0.388 175.859 176.300 -0.087 0.000 1.250 112 D CA -0.280 53.734 54.000 0.024 0.000 0.888 112 D CB 2.719 43.540 40.800 0.035 0.000 1.397 112 D HN 0.333 nan 8.370 nan 0.000 0.461 113 V N 0.002 119.879 119.914 -0.061 0.000 3.572 113 V HA 0.058 4.178 4.120 0.000 0.000 0.260 113 V C 0.506 176.651 176.094 0.085 0.000 1.324 113 V CA -0.045 62.220 62.300 -0.059 0.000 1.068 113 V CB 0.358 32.153 31.823 -0.047 0.000 0.837 113 V HN 0.504 nan 8.190 nan 0.000 0.450 114 D N 1.899 122.332 120.400 0.056 0.000 2.412 114 D HA 0.025 4.665 4.640 0.000 0.000 0.257 114 D C -1.624 174.724 176.300 0.080 0.000 1.217 114 D CA -1.229 52.806 54.000 0.059 0.000 0.897 114 D CB 1.956 42.777 40.800 0.035 0.000 1.132 114 D HN 0.117 nan 8.370 nan 0.000 0.493 115 P HA -0.138 nan 4.420 nan 0.000 0.216 115 P C 0.786 178.117 177.300 0.051 0.000 1.150 115 P CA 0.938 64.082 63.100 0.075 0.000 0.843 115 P CB 0.308 32.038 31.700 0.050 0.000 0.787 116 E N -0.799 119.424 120.200 0.038 0.000 2.482 116 E HA -0.052 4.298 4.350 0.000 0.000 0.196 116 E C 1.520 178.133 176.600 0.021 0.000 1.047 116 E CA 0.703 57.118 56.400 0.024 0.000 0.869 116 E CB -0.127 29.583 29.700 0.017 0.000 0.836 116 E HN 0.421 nan 8.360 nan 0.000 0.520 117 K N 0.315 120.734 120.400 0.030 0.000 2.172 117 K HA 0.106 4.426 4.320 0.000 0.000 0.203 117 K C 1.003 177.619 176.600 0.025 0.000 1.040 117 K CA 0.076 56.376 56.287 0.021 0.000 0.974 117 K CB 0.104 32.618 32.500 0.023 0.000 0.857 117 K HN -0.084 nan 8.250 nan 0.000 0.464 118 V N 1.131 121.077 119.914 0.053 0.000 3.083 118 V HA -0.077 4.043 4.120 0.000 0.000 0.303 118 V C 1.584 177.701 176.094 0.038 0.000 1.151 118 V CA 1.759 64.098 62.300 0.065 0.000 1.275 118 V CB 0.144 32.036 31.823 0.114 0.000 0.950 118 V HN 0.861 nan 8.190 nan 0.000 0.506 119 G N 3.307 112.125 108.800 0.030 0.000 2.284 119 G HA2 -0.340 3.620 3.960 0.000 0.000 0.247 119 G HA3 -0.340 3.620 3.960 0.000 0.000 0.247 119 G C 0.529 175.423 174.900 -0.010 0.000 1.012 119 G CA 0.466 45.573 45.100 0.013 0.000 0.618 119 G HN 0.993 nan 8.290 nan 0.000 0.521 120 R N 2.723 123.212 120.500 -0.020 0.000 2.457 120 R HA 0.366 4.706 4.340 0.000 0.000 0.335 120 R C -1.914 174.339 176.300 -0.077 0.000 1.003 120 R CA -0.644 55.430 56.100 -0.043 0.000 1.003 120 R CB 0.209 30.482 30.300 -0.045 0.000 0.950 120 R HN 0.243 nan 8.270 nan 0.000 0.428 121 P HA -0.059 nan 4.420 nan 0.000 0.267 121 P C -0.218 176.987 177.300 -0.160 0.000 1.205 121 P CA -0.066 62.972 63.100 -0.102 0.000 0.765 121 P CB 1.136 32.795 31.700 -0.070 0.000 0.828 122 V N 2.159 121.917 119.914 -0.260 0.000 3.352 122 V HA 0.469 4.589 4.120 0.000 0.000 0.299 122 V C 2.073 177.983 176.094 -0.306 0.000 1.228 122 V CA -0.774 61.308 62.300 -0.364 0.000 1.017 122 V CB 0.623 32.007 31.823 -0.731 0.000 1.237 122 V HN 0.448 nan 8.190 nan 0.000 0.472 123 R N 0.312 120.623 120.500 -0.314 0.000 2.148 123 R HA -0.083 4.257 4.340 0.000 0.000 0.230 123 R C 1.939 178.164 176.300 -0.125 0.000 1.120 123 R CA 2.923 58.920 56.100 -0.170 0.000 0.902 123 R CB -1.408 28.826 30.300 -0.109 0.000 0.839 123 R HN 0.993 nan 8.270 nan 0.000 0.431 124 G N -1.655 107.080 108.800 -0.107 0.000 2.637 124 G HA2 0.014 3.974 3.960 0.000 0.000 0.215 124 G HA3 0.014 3.974 3.960 0.000 0.000 0.215 124 G C 0.901 175.802 174.900 0.001 0.000 1.289 124 G CA 0.811 45.926 45.100 0.024 0.000 0.816 124 G HN 0.604 nan 8.290 nan 0.000 0.580 125 G N -1.220 107.593 108.800 0.021 0.000 3.069 125 G HA2 0.529 4.489 3.960 0.000 0.000 0.205 125 G HA3 0.529 4.489 3.960 0.000 0.000 0.205 125 G C -0.529 174.328 174.900 -0.071 0.000 1.771 125 G CA 0.776 45.882 45.100 0.009 0.000 0.739 125 G HN 1.277 nan 8.290 nan 0.000 0.784 126 V N -1.672 118.234 119.914 -0.014 0.000 3.159 126 V HA 0.689 4.809 4.120 0.000 0.000 0.308 126 V C -0.691 175.395 176.094 -0.014 0.000 1.190 126 V CA -1.330 60.937 62.300 -0.055 0.000 1.037 126 V CB 1.727 33.536 31.823 -0.022 0.000 1.060 126 V HN 0.553 nan 8.190 nan 0.000 0.437 127 I N 2.055 122.602 120.570 -0.039 0.000 2.471 127 I HA 0.391 4.561 4.170 0.000 0.000 0.286 127 I C 0.427 176.558 176.117 0.024 0.000 1.079 127 I CA 0.192 61.484 61.300 -0.013 0.000 1.398 127 I CB 0.468 38.463 38.000 -0.008 0.000 1.403 127 I HN 0.759 nan 8.210 nan 0.000 0.530 128 E N 4.288 124.505 120.200 0.028 0.000 2.249 128 E HA 0.342 4.692 4.350 0.000 0.000 0.263 128 E C -0.518 176.260 176.600 0.297 0.000 0.950 128 E CA -0.859 55.654 56.400 0.188 0.000 0.827 128 E CB 1.868 31.748 29.700 0.301 0.000 1.220 128 E HN 0.514 nan 8.360 nan 0.000 0.411 129 H N 0.664 119.854 119.070 0.199 0.000 2.597 129 H HA 0.035 4.591 4.556 0.000 0.000 0.370 129 H C 1.083 176.538 175.328 0.212 0.000 1.281 129 H CA 0.076 56.222 56.048 0.163 0.000 1.422 129 H CB 1.359 31.176 29.762 0.092 0.000 1.524 129 H HN 0.399 nan 8.280 nan 0.000 0.607 130 V N -0.298 119.470 119.914 -0.243 0.000 3.380 130 V HA -0.069 4.051 4.120 0.000 0.000 0.268 130 V C 1.210 177.257 176.094 -0.078 0.000 1.168 130 V CA 1.348 63.547 62.300 -0.168 0.000 1.156 130 V CB -0.238 31.448 31.823 -0.228 0.000 0.785 130 V HN 0.546 nan 8.190 nan 0.000 0.487 131 D N 1.595 122.101 120.400 0.177 0.000 2.263 131 D HA -0.060 4.580 4.640 0.000 0.000 0.208 131 D C 1.512 177.833 176.300 0.034 0.000 0.971 131 D CA 1.313 55.394 54.000 0.135 0.000 0.867 131 D CB -0.131 40.791 40.800 0.204 0.000 0.929 131 D HN 0.546 nan 8.370 nan 0.000 0.492 132 L N -0.284 120.954 121.223 0.026 0.000 2.591 132 L HA 0.097 4.437 4.340 0.000 0.000 0.228 132 L C 1.780 178.594 176.870 -0.093 0.000 1.133 132 L CA 0.158 55.001 54.840 0.005 0.000 0.880 132 L CB -0.500 41.610 42.059 0.086 0.000 1.033 132 L HN -0.093 nan 8.230 nan 0.000 0.450 133 L N 0.772 121.856 121.223 -0.232 0.000 2.051 133 L HA -0.167 4.173 4.340 0.000 0.000 0.214 133 L C -0.153 176.616 176.870 -0.168 0.000 1.076 133 L CA 2.294 56.934 54.840 -0.334 0.000 0.758 133 L CB -1.518 40.311 42.059 -0.384 0.000 0.890 133 L HN 0.253 nan 8.230 nan 0.000 0.433 134 P HA -0.139 nan 4.420 nan 0.000 0.218 134 P C 1.247 178.525 177.300 -0.037 0.000 1.149 134 P CA 1.039 64.103 63.100 -0.059 0.000 0.817 134 P CB 0.126 31.801 31.700 -0.042 0.000 0.785 135 Q N -1.906 117.876 119.800 -0.029 0.000 2.384 135 Q HA 0.110 4.450 4.340 0.000 0.000 0.207 135 Q C 1.907 177.910 176.000 0.004 0.000 0.904 135 Q CA 0.590 56.389 55.803 -0.007 0.000 0.933 135 Q CB -0.025 28.716 28.738 0.005 0.000 1.077 135 Q HN 0.088 nan 8.270 nan 0.000 0.522 136 R N -0.654 119.841 120.500 -0.009 0.000 2.087 136 R HA 0.138 4.478 4.340 0.000 0.000 0.216 136 R C 1.998 178.309 176.300 0.019 0.000 1.114 136 R CA 0.581 56.697 56.100 0.028 0.000 1.002 136 R CB -0.728 29.607 30.300 0.058 0.000 0.903 136 R HN 0.113 nan 8.270 nan 0.000 0.445 137 V N 2.195 122.094 119.914 -0.024 0.000 2.215 137 V HA -0.160 3.960 4.120 0.000 0.000 0.246 137 V C -1.465 174.635 176.094 0.010 0.000 1.047 137 V CA 1.312 63.606 62.300 -0.009 0.000 0.999 137 V CB -1.498 30.303 31.823 -0.036 0.000 0.635 137 V HN 0.205 nan 8.190 nan 0.000 0.450 138 P HA -0.099 nan 4.420 nan 0.000 0.255 138 P C 0.779 178.082 177.300 0.004 0.000 1.123 138 P CA 2.062 65.164 63.100 0.002 0.000 0.766 138 P CB -0.536 31.163 31.700 -0.003 0.000 0.705 139 G N 2.759 111.559 108.800 0.000 0.000 2.309 139 G HA2 -0.353 3.607 3.960 0.000 0.000 0.286 139 G HA3 -0.353 3.607 3.960 0.000 0.000 0.286 139 G C 0.990 175.888 174.900 -0.003 0.000 1.002 139 G CA 0.924 46.018 45.100 -0.010 0.000 0.786 139 G HN 0.629 nan 8.290 nan 0.000 0.511 140 R N -1.508 119.001 120.500 0.014 0.000 2.622 140 R HA 0.425 4.765 4.340 0.000 0.000 0.180 140 R C 0.284 176.610 176.300 0.043 0.000 0.813 140 R CA 0.135 56.248 56.100 0.023 0.000 1.049 140 R CB 0.649 30.967 30.300 0.029 0.000 1.438 140 R HN 0.338 nan 8.270 nan 0.000 0.636 141 I N 1.607 122.210 120.570 0.056 0.000 2.439 141 I HA 0.240 4.410 4.170 0.000 0.000 0.283 141 I C -0.391 175.787 176.117 0.103 0.000 1.023 141 I CA -0.365 60.983 61.300 0.081 0.000 1.100 141 I CB 2.194 40.240 38.000 0.076 0.000 1.238 141 I HN 0.040 nan 8.210 nan 0.000 0.445 142 E N 4.486 124.791 120.200 0.176 0.000 2.099 142 E HA 0.287 4.637 4.350 0.000 0.000 0.191 142 E C 0.186 176.905 176.600 0.199 0.000 0.962 142 E CA 0.751 57.291 56.400 0.234 0.000 0.826 142 E CB 0.458 30.428 29.700 0.451 0.000 0.788 142 E HN 0.467 nan 8.360 nan 0.000 0.461 143 I N 0.719 121.405 120.570 0.193 0.000 2.437 143 I HA 0.492 4.662 4.170 0.000 0.000 0.298 143 I C -0.650 175.499 176.117 0.053 0.000 0.984 143 I CA -1.053 60.295 61.300 0.080 0.000 1.214 143 I CB 1.714 39.723 38.000 0.016 0.000 1.365 143 I HN -0.044 nan 8.210 nan 0.000 0.469 144 A N 7.368 130.203 122.820 0.026 0.000 2.357 144 A HA 0.675 4.995 4.320 0.000 0.000 0.295 144 A C -0.776 176.833 177.584 0.041 0.000 1.121 144 A CA -0.570 51.487 52.037 0.033 0.000 0.742 144 A CB 0.754 19.773 19.000 0.030 0.000 1.181 144 A HN 0.656 nan 8.150 nan 0.000 0.454 145 L N 2.684 123.948 121.223 0.069 0.000 2.278 145 L HA 0.370 4.710 4.340 0.000 0.000 0.287 145 L C -0.357 176.590 176.870 0.129 0.000 1.072 145 L CA -0.647 54.286 54.840 0.154 0.000 0.819 145 L CB 0.715 42.901 42.059 0.211 0.000 1.176 145 L HN 0.622 nan 8.230 nan 0.000 0.435 146 L N 4.780 126.097 121.223 0.155 0.000 2.302 146 L HA 0.224 4.564 4.340 0.000 0.000 0.285 146 L C 0.976 177.917 176.870 0.118 0.000 1.090 146 L CA 0.364 55.266 54.840 0.102 0.000 0.866 146 L CB 0.714 42.810 42.059 0.062 0.000 1.244 146 L HN 0.706 nan 8.230 nan 0.000 0.435 147 T N 1.054 115.620 114.554 0.019 0.000 3.258 147 T HA 0.326 4.676 4.350 0.000 0.000 0.259 147 T C 0.343 175.026 174.700 -0.028 0.000 0.963 147 T CA -0.415 61.649 62.100 -0.059 0.000 0.919 147 T CB -0.335 68.404 68.868 -0.216 0.000 1.110 147 T HN 0.170 nan 8.240 nan 0.000 0.550 148 V N 2.602 122.518 119.914 0.003 0.000 2.785 148 V HA 0.357 4.477 4.120 0.000 0.000 0.300 148 V C -1.810 174.285 176.094 0.001 0.000 1.062 148 V CA -1.962 60.339 62.300 0.002 0.000 1.029 148 V CB 1.139 32.965 31.823 0.005 0.000 1.024 148 V HN 0.373 nan 8.190 nan 0.000 0.477 149 P HA 0.037 nan 4.420 nan 0.000 0.269 149 P C 0.823 178.124 177.300 0.002 0.000 1.211 149 P CA -0.062 63.038 63.100 0.000 0.000 0.781 149 P CB 0.353 32.053 31.700 0.001 0.000 0.877 150 R N 2.118 122.620 120.500 0.002 0.000 2.096 150 R HA -0.179 4.161 4.340 0.000 0.000 0.240 150 R C 0.703 177.002 176.300 -0.002 0.000 1.139 150 R CA 1.689 57.789 56.100 0.000 0.000 0.952 150 R CB -0.413 29.887 30.300 -0.001 0.000 0.854 150 R HN 0.453 nan 8.270 nan 0.000 0.436 151 E N -0.356 119.843 120.200 -0.001 0.000 2.321 151 E HA 0.060 4.410 4.350 0.000 0.000 0.189 151 E C -0.053 176.546 176.600 -0.001 0.000 1.125 151 E CA 0.392 56.791 56.400 -0.001 0.000 1.005 151 E CB 0.638 30.337 29.700 -0.000 0.000 1.140 151 E HN 0.443 nan 8.360 nan 0.000 0.457 152 A N -0.916 121.903 122.820 -0.002 0.000 2.709 152 A HA 0.414 4.734 4.320 0.000 0.000 0.212 152 A C 1.583 179.164 177.584 -0.004 0.000 1.280 152 A CA 0.438 52.474 52.037 -0.003 0.000 1.034 152 A CB 0.138 19.137 19.000 -0.001 0.000 1.255 152 A HN 0.166 nan 8.150 nan 0.000 0.547 153 A N 0.018 122.836 122.820 -0.004 0.000 1.929 153 A HA -0.067 4.253 4.320 0.000 0.000 0.216 153 A C 1.973 179.552 177.584 -0.008 0.000 1.176 153 A CA 2.055 54.090 52.037 -0.004 0.000 0.628 153 A CB -0.318 18.681 19.000 -0.002 0.000 0.816 153 A HN 0.482 nan 8.150 nan 0.000 0.444 154 Q N 0.372 120.166 119.800 -0.010 0.000 2.124 154 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 154 Q C 2.000 177.992 176.000 -0.013 0.000 0.977 154 Q CA 2.365 58.161 55.803 -0.012 0.000 0.850 154 Q CB -0.275 28.456 28.738 -0.011 0.000 0.901 154 Q HN 0.688 nan 8.270 nan 0.000 0.429 155 K N -0.936 119.458 120.400 -0.011 0.000 2.007 155 K HA -0.051 4.269 4.320 0.000 0.000 0.206 155 K C 1.970 178.559 176.600 -0.019 0.000 1.047 155 K CA 1.065 57.344 56.287 -0.013 0.000 0.937 155 K CB -0.387 32.107 32.500 -0.010 0.000 0.718 155 K HN 0.216 nan 8.250 nan 0.000 0.438 156 A N 1.191 123.999 122.820 -0.019 0.000 1.958 156 A HA -0.235 4.085 4.320 0.000 0.000 0.221 156 A C 2.288 179.855 177.584 -0.028 0.000 1.178 156 A CA 2.320 54.342 52.037 -0.025 0.000 0.642 156 A CB -0.857 18.134 19.000 -0.014 0.000 0.816 156 A HN 0.552 nan 8.150 nan 0.000 0.453 157 A N -0.368 122.439 122.820 -0.021 0.000 1.855 157 A HA -0.063 4.257 4.320 0.000 0.000 0.213 157 A C 1.726 179.294 177.584 -0.025 0.000 1.195 157 A CA 1.657 53.681 52.037 -0.022 0.000 0.610 157 A CB -0.707 18.282 19.000 -0.018 0.000 0.837 157 A HN 0.414 nan 8.150 nan 0.000 0.444 158 D N -0.217 120.170 120.400 -0.022 0.000 2.220 158 D HA -0.170 4.470 4.640 0.000 0.000 0.198 158 D C 1.548 177.831 176.300 -0.027 0.000 1.001 158 D CA 1.230 55.218 54.000 -0.021 0.000 0.875 158 D CB -0.209 40.581 40.800 -0.017 0.000 0.921 158 D HN 0.339 nan 8.370 nan 0.000 0.454 159 L N -0.621 120.580 121.223 -0.036 0.000 2.270 159 L HA 0.054 4.394 4.340 0.000 0.000 0.210 159 L C 2.135 178.966 176.870 -0.066 0.000 1.104 159 L CA 0.580 55.390 54.840 -0.050 0.000 0.804 159 L CB -0.190 41.833 42.059 -0.060 0.000 0.937 159 L HN 0.056 nan 8.230 nan 0.000 0.450 160 L N -1.954 119.233 121.223 -0.061 0.000 2.072 160 L HA -0.131 4.209 4.340 0.000 0.000 0.205 160 L C 2.383 179.227 176.870 -0.043 0.000 1.079 160 L CA 0.542 55.343 54.840 -0.064 0.000 0.752 160 L CB -0.470 41.562 42.059 -0.046 0.000 0.906 160 L HN 0.008 nan 8.230 nan 0.000 0.436 161 V N 0.270 120.166 119.914 -0.030 0.000 2.220 161 V HA -0.310 3.810 4.120 0.000 0.000 0.246 161 V C 2.375 178.456 176.094 -0.022 0.000 1.049 161 V CA 1.860 64.149 62.300 -0.020 0.000 1.003 161 V CB -0.958 30.855 31.823 -0.016 0.000 0.634 161 V HN 0.486 nan 8.190 nan 0.000 0.444 162 A N -0.695 122.110 122.820 -0.026 0.000 2.265 162 A HA 0.211 4.531 4.320 0.000 0.000 0.203 162 A C 1.669 179.233 177.584 -0.033 0.000 1.285 162 A CA 1.435 53.456 52.037 -0.025 0.000 0.839 162 A CB -0.694 18.291 19.000 -0.024 0.000 0.758 162 A HN 0.708 nan 8.150 nan 0.000 0.502 163 A N -2.801 119.995 122.820 -0.039 0.000 2.551 163 A HA 0.497 4.817 4.320 0.000 0.000 0.252 163 A C 1.464 179.027 177.584 -0.034 0.000 1.199 163 A CA 0.870 52.877 52.037 -0.050 0.000 0.972 163 A CB -0.090 18.858 19.000 -0.086 0.000 1.153 163 A HN 1.831 nan 8.150 nan 0.000 0.559 164 G N -0.395 108.393 108.800 -0.020 0.000 2.141 164 G HA2 -0.171 3.789 3.960 0.000 0.000 0.231 164 G HA3 -0.171 3.789 3.960 0.000 0.000 0.231 164 G C 0.097 175.002 174.900 0.009 0.000 0.984 164 G CA 0.110 45.208 45.100 -0.004 0.000 0.660 164 G HN 0.730 nan 8.290 nan 0.000 0.525 165 I N 0.668 121.239 120.570 0.003 0.000 2.692 165 I HA 0.340 4.510 4.170 0.000 0.000 0.284 165 I C 1.533 177.674 176.117 0.041 0.000 1.159 165 I CA -0.085 61.228 61.300 0.022 0.000 1.423 165 I CB 0.605 38.607 38.000 0.004 0.000 1.380 165 I HN 0.075 nan 8.210 nan 0.000 0.580 166 K N 4.655 125.102 120.400 0.079 0.000 2.017 166 K HA 0.273 4.593 4.320 0.000 0.000 0.207 166 K C 0.640 177.278 176.600 0.064 0.000 1.035 166 K CA 0.865 57.213 56.287 0.102 0.000 0.947 166 K CB -0.640 31.986 32.500 0.211 0.000 0.749 166 K HN 0.749 nan 8.250 nan 0.000 0.443 167 G N 0.761 109.591 108.800 0.049 0.000 2.600 167 G HA2 0.640 4.600 3.960 0.000 0.000 0.303 167 G HA3 0.640 4.600 3.960 0.000 0.000 0.303 167 G C -1.346 173.537 174.900 -0.028 0.000 1.253 167 G CA -0.576 44.516 45.100 -0.013 0.000 0.974 167 G HN 0.238 nan 8.290 nan 0.000 0.483 168 I N 0.102 120.641 120.570 -0.052 0.000 2.571 168 I HA 0.557 4.727 4.170 0.000 0.000 0.289 168 I C -1.873 174.193 176.117 -0.084 0.000 1.115 168 I CA -1.036 60.236 61.300 -0.047 0.000 1.045 168 I CB 2.015 39.999 38.000 -0.027 0.000 1.238 168 I HN 0.403 nan 8.210 nan 0.000 0.424 169 L N 8.503 129.676 121.223 -0.083 0.000 2.261 169 L HA 0.462 4.802 4.340 0.000 0.000 0.289 169 L C -0.457 176.337 176.870 -0.126 0.000 1.059 169 L CA 0.107 54.850 54.840 -0.162 0.000 0.816 169 L CB 0.656 42.629 42.059 -0.144 0.000 1.191 169 L HN 0.737 nan 8.230 nan 0.000 0.431 170 N N 3.924 122.487 118.700 -0.229 0.000 2.342 170 N HA 0.191 4.931 4.740 0.000 0.000 0.293 170 N C -0.493 174.848 175.510 -0.281 0.000 1.026 170 N CA -0.380 52.599 53.050 -0.119 0.000 0.857 170 N CB 1.121 39.567 38.487 -0.069 0.000 1.256 170 N HN 0.395 nan 8.380 nan 0.000 0.484 171 F N 0.786 120.639 119.950 -0.162 0.000 2.695 171 F HA 0.393 4.920 4.527 -0.000 0.000 0.303 171 F C 1.332 177.045 175.800 -0.145 0.000 1.091 171 F CA -0.564 57.310 58.000 -0.210 0.000 1.300 171 F CB -0.052 38.781 39.000 -0.278 0.000 1.071 171 F HN 0.530 nan 8.300 nan 0.000 0.578 172 A N 2.608 125.463 122.820 0.059 0.000 2.409 172 A HA 0.355 4.675 4.320 0.000 0.000 0.267 172 A C -1.826 175.751 177.584 -0.012 0.000 1.127 172 A CA -1.314 50.736 52.037 0.021 0.000 0.795 172 A CB -0.365 18.644 19.000 0.014 0.000 1.061 172 A HN -0.006 nan 8.150 nan 0.000 0.502 173 P HA 0.104 nan 4.420 nan 0.000 0.238 173 P C -0.416 176.871 177.300 -0.021 0.000 1.649 173 P CA 0.746 63.834 63.100 -0.019 0.000 0.960 173 P CB -0.339 31.355 31.700 -0.009 0.000 1.911 174 V N 1.164 121.061 119.914 -0.027 0.000 3.120 174 V HA 0.264 4.384 4.120 0.000 0.000 0.303 174 V C -1.044 175.029 176.094 -0.035 0.000 1.238 174 V CA -0.911 61.373 62.300 -0.026 0.000 1.008 174 V CB 3.030 34.842 31.823 -0.018 0.000 1.064 174 V HN -0.208 nan 8.190 nan 0.000 0.434 175 V N 6.954 126.849 119.914 -0.032 0.000 2.304 175 V HA 0.375 4.495 4.120 0.000 0.000 0.262 175 V C 0.434 176.509 176.094 -0.031 0.000 1.061 175 V CA -0.356 61.922 62.300 -0.037 0.000 0.872 175 V CB 0.633 32.435 31.823 -0.034 0.000 1.077 175 V HN 0.695 nan 8.190 nan 0.000 0.480 176 L N 3.237 124.439 121.223 -0.034 0.000 2.529 176 L HA 0.148 4.488 4.340 0.000 0.000 0.287 176 L C 0.547 177.401 176.870 -0.026 0.000 1.241 176 L CA 0.304 55.127 54.840 -0.029 0.000 0.857 176 L CB 0.214 42.255 42.059 -0.031 0.000 1.113 176 L HN 0.537 nan 8.230 nan 0.000 0.504 177 E N 2.190 122.377 120.200 -0.021 0.000 2.102 177 E HA 0.438 4.788 4.350 0.000 0.000 0.263 177 E C -0.936 175.654 176.600 -0.017 0.000 0.894 177 E CA -0.345 56.044 56.400 -0.018 0.000 0.746 177 E CB 1.179 30.870 29.700 -0.015 0.000 1.129 177 E HN 0.339 nan 8.360 nan 0.000 0.416 178 V N 1.401 121.304 119.914 -0.017 0.000 3.158 178 V HA 0.800 4.920 4.120 0.000 0.000 0.311 178 V C -2.344 173.743 176.094 -0.011 0.000 1.181 178 V CA -2.135 60.156 62.300 -0.015 0.000 1.054 178 V CB 1.592 33.405 31.823 -0.017 0.000 1.085 178 V HN 0.529 nan 8.190 nan 0.000 0.446 179 P HA 0.362 nan 4.420 nan 0.000 0.285 179 P C 0.366 177.664 177.300 -0.003 0.000 1.259 179 P CA -0.390 62.707 63.100 -0.005 0.000 0.794 179 P CB 1.477 33.175 31.700 -0.003 0.000 0.940 180 K N 1.539 121.938 120.400 -0.002 0.000 2.169 180 K HA -0.234 4.086 4.320 0.000 0.000 0.213 180 K C 1.510 178.113 176.600 0.005 0.000 1.050 180 K CA 2.121 58.408 56.287 0.000 0.000 0.935 180 K CB -0.072 32.430 32.500 0.002 0.000 0.722 180 K HN 0.619 nan 8.250 nan 0.000 0.468 181 E N 0.511 120.715 120.200 0.008 0.000 2.516 181 E HA -0.054 4.296 4.350 0.000 0.000 0.199 181 E C 0.233 176.843 176.600 0.017 0.000 1.069 181 E CA 0.448 56.857 56.400 0.015 0.000 0.876 181 E CB -0.025 29.685 29.700 0.016 0.000 0.843 181 E HN 0.023 nan 8.360 nan 0.000 0.530 182 V N 1.826 121.745 119.914 0.008 0.000 2.347 182 V HA 0.470 4.590 4.120 0.000 0.000 0.280 182 V C 0.046 176.137 176.094 -0.005 0.000 1.021 182 V CA -0.737 61.566 62.300 0.005 0.000 0.847 182 V CB 1.208 33.030 31.823 -0.002 0.000 0.990 182 V HN 0.269 nan 8.190 nan 0.000 0.444 183 A N 5.268 128.084 122.820 -0.006 0.000 2.301 183 A HA 0.786 5.106 4.320 0.000 0.000 0.298 183 A C -0.292 177.265 177.584 -0.046 0.000 1.185 183 A CA -0.380 51.641 52.037 -0.026 0.000 0.830 183 A CB 1.156 20.141 19.000 -0.025 0.000 1.112 183 A HN 1.464 nan 8.150 nan 0.000 0.508 184 V N 0.889 120.768 119.914 -0.059 0.000 2.577 184 V HA 0.786 4.906 4.120 0.000 0.000 0.303 184 V C -0.925 175.108 176.094 -0.101 0.000 1.042 184 V CA -0.599 61.654 62.300 -0.078 0.000 0.872 184 V CB 1.499 33.283 31.823 -0.065 0.000 0.998 184 V HN 0.981 nan 8.190 nan 0.000 0.423 185 E N 4.056 124.174 120.200 -0.137 0.000 2.158 185 E HA 0.539 4.889 4.350 0.000 0.000 0.271 185 E C -0.655 175.812 176.600 -0.221 0.000 0.911 185 E CA -0.341 55.959 56.400 -0.166 0.000 0.767 185 E CB 1.421 31.012 29.700 -0.181 0.000 1.120 185 E HN 0.879 nan 8.360 nan 0.000 0.405 186 N N 2.311 120.886 118.700 -0.209 0.000 2.524 186 N HA 0.417 5.157 4.740 0.000 0.000 0.283 186 N C -1.105 174.202 175.510 -0.340 0.000 1.142 186 N CA -0.631 52.262 53.050 -0.261 0.000 0.984 186 N CB 1.617 39.996 38.487 -0.180 0.000 1.155 186 N HN 0.237 nan 8.380 nan 0.000 0.467 187 V N 0.260 119.868 119.914 -0.510 0.000 2.581 187 V HA 0.388 4.508 4.120 0.000 0.000 0.303 187 V C -0.507 175.367 176.094 -0.366 0.000 1.041 187 V CA -0.587 61.371 62.300 -0.569 0.000 0.907 187 V CB 1.669 32.768 31.823 -1.206 0.000 0.994 187 V HN 0.697 nan 8.190 nan 0.000 0.442 188 D N 2.325 122.612 120.400 -0.188 0.000 2.443 188 D HA 0.317 4.957 4.640 0.000 0.000 0.281 188 D C 0.837 177.197 176.300 0.099 0.000 1.210 188 D CA -0.494 53.468 54.000 -0.063 0.000 0.875 188 D CB 0.141 40.914 40.800 -0.045 0.000 1.125 188 D HN 0.432 nan 8.370 nan 0.000 0.503 189 F N 0.369 120.309 119.950 -0.017 0.000 2.204 189 F HA -0.248 4.279 4.527 -0.000 0.000 0.301 189 F C 1.325 177.118 175.800 -0.012 0.000 1.058 189 F CA 0.459 58.456 58.000 -0.004 0.000 1.313 189 F CB 0.318 39.338 39.000 0.033 0.000 1.051 189 F HN 0.327 nan 8.300 nan 0.000 0.505 190 L N -0.671 120.658 121.223 0.176 0.000 2.685 190 L HA 0.159 4.499 4.340 0.000 0.000 0.233 190 L C 1.822 178.722 176.870 0.050 0.000 1.173 190 L CA 0.349 55.242 54.840 0.088 0.000 0.961 190 L CB -0.657 41.445 42.059 0.072 0.000 1.217 190 L HN -0.052 nan 8.230 nan 0.000 0.478 191 A N -0.521 122.326 122.820 0.046 0.000 2.021 191 A HA 0.118 4.438 4.320 0.000 0.000 0.216 191 A C 2.328 179.920 177.584 0.014 0.000 1.163 191 A CA 1.054 53.102 52.037 0.018 0.000 0.676 191 A CB -0.646 18.357 19.000 0.004 0.000 0.818 191 A HN 0.397 nan 8.150 nan 0.000 0.453 192 G N 0.109 108.919 108.800 0.017 0.000 2.448 192 G HA2 -0.177 3.783 3.960 0.000 0.000 0.219 192 G HA3 -0.177 3.783 3.960 0.000 0.000 0.219 192 G C 1.470 176.380 174.900 0.016 0.000 1.127 192 G CA 0.938 46.043 45.100 0.008 0.000 0.766 192 G HN 0.430 nan 8.290 nan 0.000 0.552 193 L N 0.341 121.575 121.223 0.019 0.000 2.021 193 L HA -0.173 4.167 4.340 0.000 0.000 0.215 193 L C 3.133 180.024 176.870 0.033 0.000 1.074 193 L CA 1.845 56.699 54.840 0.023 0.000 0.760 193 L CB -0.718 41.355 42.059 0.023 0.000 0.889 193 L HN 0.191 nan 8.230 nan 0.000 0.433 194 T N -1.045 113.529 114.554 0.033 0.000 2.915 194 T HA -0.111 4.239 4.350 0.000 0.000 0.269 194 T C 1.946 176.690 174.700 0.073 0.000 1.071 194 T CA 0.859 62.986 62.100 0.046 0.000 1.132 194 T CB -0.069 68.814 68.868 0.026 0.000 0.878 194 T HN 0.314 nan 8.240 nan 0.000 0.479 195 R N 0.290 120.822 120.500 0.054 0.000 2.075 195 R HA 0.033 4.373 4.340 0.000 0.000 0.232 195 R C 2.275 178.646 176.300 0.118 0.000 1.126 195 R CA 0.891 57.036 56.100 0.075 0.000 0.963 195 R CB -0.579 29.743 30.300 0.036 0.000 0.858 195 R HN 0.228 nan 8.270 nan 0.000 0.435 196 L N 0.915 122.181 121.223 0.072 0.000 2.056 196 L HA -0.142 4.198 4.340 0.000 0.000 0.207 196 L C 2.522 179.429 176.870 0.061 0.000 1.078 196 L CA 1.742 56.615 54.840 0.055 0.000 0.749 196 L CB -0.740 41.336 42.059 0.028 0.000 0.901 196 L HN 0.094 nan 8.230 nan 0.000 0.433 197 S N -1.053 114.688 115.700 0.069 0.000 2.368 197 S HA -0.324 4.146 4.470 0.000 0.000 0.226 197 S C 2.150 176.797 174.600 0.078 0.000 1.044 197 S CA 1.998 60.236 58.200 0.063 0.000 1.062 197 S CB -0.748 62.495 63.200 0.072 0.000 0.931 197 S HN 0.482 nan 8.310 nan 0.000 0.440 198 F N 2.162 122.111 119.950 -0.003 0.000 2.134 198 F HA 0.098 4.625 4.527 0.000 0.000 0.299 198 F C 2.341 178.141 175.800 -0.001 0.000 1.097 198 F CA 1.173 59.172 58.000 -0.002 0.000 1.264 198 F CB -0.895 38.104 39.000 -0.001 0.000 1.001 198 F HN 0.298 nan 8.300 nan 0.000 0.479 199 A N 0.853 123.711 122.820 0.063 0.000 1.902 199 A HA -0.165 4.155 4.320 0.000 0.000 0.217 199 A C 2.297 179.817 177.584 -0.107 0.000 1.181 199 A CA 1.996 54.021 52.037 -0.019 0.000 0.623 199 A CB -1.227 17.807 19.000 0.056 0.000 0.818 199 A HN 0.498 nan 8.150 nan 0.000 0.443 200 I N -0.952 119.573 120.570 -0.074 0.000 2.226 200 I HA -0.236 3.934 4.170 0.000 0.000 0.245 200 I C 2.071 178.115 176.117 -0.121 0.000 1.100 200 I CA 0.990 62.246 61.300 -0.074 0.000 1.374 200 I CB -0.314 37.660 38.000 -0.043 0.000 1.057 200 I HN 0.212 nan 8.210 nan 0.000 0.413 201 L N 0.283 121.397 121.223 -0.180 0.000 2.376 201 L HA -0.075 4.265 4.340 0.000 0.000 0.219 201 L C 0.098 176.796 176.870 -0.288 0.000 1.133 201 L CA 1.504 56.217 54.840 -0.212 0.000 0.816 201 L CB -0.853 41.078 42.059 -0.214 0.000 0.933 201 L HN 0.260 nan 8.230 nan 0.000 0.449 202 N N -0.287 118.176 118.700 -0.395 0.000 2.790 202 N HA 0.202 4.942 4.740 0.000 0.000 0.256 202 N C -2.550 172.839 175.510 -0.203 0.000 1.409 202 N CA -1.064 51.769 53.050 -0.362 0.000 0.799 202 N CB 0.671 38.763 38.487 -0.658 0.000 1.170 202 N HN -0.086 nan 8.380 nan 0.000 0.507 203 P HA -0.099 nan 4.420 nan 0.000 0.255 203 P C -0.146 177.130 177.300 -0.040 0.000 1.173 203 P CA 0.438 63.498 63.100 -0.067 0.000 0.780 203 P CB 0.806 32.475 31.700 -0.051 0.000 0.758 204 K N 0.000 120.390 120.400 -0.017 0.000 2.780 204 K HA 0.000 4.320 4.320 0.000 0.000 0.191 204 K CA 0.000 56.294 56.287 0.011 0.000 0.838 204 K CB 0.000 32.523 32.500 0.039 0.000 1.064 204 K HN 0.000 nan 8.250 nan 0.000 0.543