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 2pgt_1_A DATA FIRST_RESID 0 DATA SEQUENCE MPPYTVVYFP VRGRCAALRM LLADQGQSWK EEVVTVETWQ EGSLKASCLY DATA SEQUENCE GQLPKFQDGD LTLYQSNTIL RHLGRTLGLY GKDQQEAALV DMVNDGVEDL DATA SEQUENCE RCKYVSLIYT NYEAGKDDYV KALPGQLKPF ETLLSQNQGG KTFIVGDQIS DATA SEQUENCE FADYNLLDLL LIHEVLAPGC LDAFPLLSAY VGRLSARPKL KAFLASPEYV DATA SEQUENCE NLPINGNGKQ 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.266 176.300 -0.057 0.000 1.140 0 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 0 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 1 P HA 0.356 nan 4.420 nan 0.000 0.268 1 P C -2.239 174.978 177.300 -0.139 0.000 1.205 1 P CA -0.771 62.290 63.100 -0.065 0.000 0.771 1 P CB -0.220 31.488 31.700 0.013 0.000 0.858 2 P HA -0.062 nan 4.420 nan 0.000 0.228 2 P C -0.331 176.729 177.300 -0.400 0.000 1.151 2 P CA 1.125 63.999 63.100 -0.375 0.000 0.770 2 P CB -0.053 31.329 31.700 -0.530 0.000 0.786 3 Y N -0.604 119.657 120.300 -0.065 0.000 2.361 3 Y HA 0.540 5.121 4.550 0.052 0.000 0.332 3 Y C 0.804 176.587 175.900 -0.195 0.000 1.101 3 Y CA -0.778 57.193 58.100 -0.216 0.000 1.137 3 Y CB 1.021 39.459 38.460 -0.037 0.000 1.207 3 Y HN -0.359 nan 8.280 nan 0.000 0.463 4 T N 2.517 116.921 114.554 -0.250 0.000 2.916 4 T HA 0.572 4.963 4.350 0.069 0.000 0.298 4 T C -1.210 173.404 174.700 -0.144 0.000 1.031 4 T CA -0.678 61.367 62.100 -0.092 0.000 0.993 4 T CB 1.545 70.353 68.868 -0.100 0.000 1.045 4 T HN 0.275 nan 8.240 nan 0.000 0.454 5 V N 3.113 123.088 119.914 0.102 0.000 2.448 5 V HA 0.585 4.746 4.120 0.069 0.000 0.295 5 V C -0.484 175.690 176.094 0.134 0.000 1.025 5 V CA -0.735 61.663 62.300 0.164 0.000 0.859 5 V CB 1.873 33.838 31.823 0.237 0.000 0.988 5 V HN 0.741 nan 8.190 nan 0.000 0.431 6 V N 5.845 125.819 119.914 0.100 0.000 2.350 6 V HA 0.626 4.787 4.120 0.069 0.000 0.285 6 V C -0.890 175.273 176.094 0.115 0.000 1.014 6 V CA -0.494 61.850 62.300 0.073 0.000 0.831 6 V CB 1.087 32.927 31.823 0.029 0.000 1.000 6 V HN 0.804 nan 8.190 nan 0.000 0.433 7 Y N 4.302 124.525 120.300 -0.128 0.000 2.750 7 Y HA 0.635 5.227 4.550 0.070 0.000 0.335 7 Y C -0.867 174.878 175.900 -0.258 0.000 1.252 7 Y CA -1.895 56.063 58.100 -0.236 0.000 1.064 7 Y CB 1.347 39.783 38.460 -0.039 0.000 1.321 7 Y HN 0.472 nan 8.280 nan 0.000 0.451 8 F N 3.933 123.440 119.950 -0.738 0.000 2.485 8 F HA 0.306 4.875 4.527 0.071 0.000 0.327 8 F C -1.637 173.960 175.800 -0.338 0.000 1.203 8 F CA -1.398 56.267 58.000 -0.558 0.000 1.295 8 F CB 0.056 38.621 39.000 -0.725 0.000 1.191 8 F HN 0.197 nan 8.300 nan 0.000 0.588 9 P HA 0.158 nan 4.420 nan 0.000 0.225 9 P C -1.032 176.288 177.300 0.034 0.000 1.813 9 P CA 0.207 63.335 63.100 0.047 0.000 1.013 9 P CB -0.029 31.695 31.700 0.040 0.000 1.961 10 V N -0.717 119.236 119.914 0.064 0.000 3.159 10 V HA 0.483 4.645 4.120 0.069 0.000 0.308 10 V C 1.239 177.464 176.094 0.218 0.000 1.190 10 V CA -1.185 61.163 62.300 0.080 0.000 1.037 10 V CB 2.442 34.283 31.823 0.030 0.000 1.060 10 V HN -0.012 nan 8.190 nan 0.000 0.437 11 R N 1.697 122.270 120.500 0.122 0.000 2.055 11 R HA 0.270 4.652 4.340 0.069 0.000 0.226 11 R C 1.854 178.280 176.300 0.210 0.000 1.135 11 R CA 1.170 57.338 56.100 0.114 0.000 0.959 11 R CB -0.852 29.419 30.300 -0.048 0.000 0.854 11 R HN 1.379 nan 8.270 nan 0.000 0.431 12 G N 1.797 110.725 108.800 0.214 0.000 2.685 12 G HA2 -0.413 3.588 3.960 0.069 0.000 0.357 12 G HA3 -0.413 3.588 3.960 0.069 0.000 0.357 12 G C 0.688 175.665 174.900 0.128 0.000 1.272 12 G CA 1.074 46.322 45.100 0.246 0.000 0.972 12 G HN 0.389 nan 8.290 nan 0.000 0.550 13 R N -0.592 119.953 120.500 0.076 0.000 2.319 13 R HA 0.221 4.602 4.340 0.069 0.000 0.204 13 R C 1.670 177.798 176.300 -0.287 0.000 0.954 13 R CA 0.616 56.656 56.100 -0.100 0.000 1.066 13 R CB -0.327 29.930 30.300 -0.071 0.000 0.991 13 R HN 0.399 nan 8.270 nan 0.000 0.486 14 C N -1.170 117.926 119.300 -0.339 0.000 3.230 14 C HA 0.288 4.789 4.460 0.069 0.000 0.300 14 C C 2.429 177.357 174.990 -0.104 0.000 1.292 14 C CA -0.186 58.645 59.018 -0.311 0.000 1.707 14 C CB 0.225 27.729 27.740 -0.394 0.000 2.181 14 C HN 0.522 nan 8.230 nan 0.000 0.655 15 A N 1.300 124.124 122.820 0.007 0.000 1.908 15 A HA -0.045 4.317 4.320 0.069 0.000 0.218 15 A C 2.319 179.948 177.584 0.076 0.000 1.181 15 A CA 2.269 54.385 52.037 0.132 0.000 0.627 15 A CB -0.749 18.347 19.000 0.160 0.000 0.818 15 A HN 0.566 nan 8.150 nan 0.000 0.445 16 A N -0.037 122.779 122.820 -0.007 0.000 1.929 16 A HA 0.104 4.465 4.320 0.069 0.000 0.216 16 A C 2.137 179.615 177.584 -0.178 0.000 1.176 16 A CA 1.449 53.469 52.037 -0.028 0.000 0.628 16 A CB -0.707 18.296 19.000 0.004 0.000 0.816 16 A HN 1.005 nan 8.150 nan 0.000 0.444 17 L N -2.187 118.879 121.223 -0.262 0.000 2.156 17 L HA 0.063 4.444 4.340 0.069 0.000 0.208 17 L C 2.178 178.702 176.870 -0.577 0.000 1.095 17 L CA 1.732 56.313 54.840 -0.433 0.000 0.770 17 L CB -0.545 41.224 42.059 -0.483 0.000 0.914 17 L HN 0.124 nan 8.230 nan 0.000 0.439 18 R N -0.167 120.045 120.500 -0.481 0.000 2.115 18 R HA 0.050 4.431 4.340 0.069 0.000 0.230 18 R C 2.258 178.079 176.300 -0.797 0.000 1.111 18 R CA 1.817 57.502 56.100 -0.693 0.000 0.976 18 R CB -0.435 29.790 30.300 -0.126 0.000 0.870 18 R HN 0.434 nan 8.270 nan 0.000 0.445 19 M N 0.246 119.559 119.600 -0.479 0.000 2.175 19 M HA -0.136 4.385 4.480 0.069 0.000 0.264 19 M C 2.280 178.183 176.300 -0.661 0.000 1.063 19 M CA 1.351 56.384 55.300 -0.445 0.000 1.119 19 M CB -0.227 32.342 32.600 -0.050 0.000 1.377 19 M HN 0.219 nan 8.290 nan 0.000 0.415 20 L N 0.682 121.355 121.223 -0.917 0.000 1.994 20 L HA -0.208 4.173 4.340 0.069 0.000 0.208 20 L C 2.246 178.652 176.870 -0.773 0.000 1.071 20 L CA 1.385 55.442 54.840 -1.304 0.000 0.745 20 L CB -0.182 41.277 42.059 -0.999 0.000 0.892 20 L HN 0.252 nan 8.230 nan 0.000 0.431 21 L N -0.337 120.457 121.223 -0.715 0.000 2.017 21 L HA -0.213 4.168 4.340 0.069 0.000 0.208 21 L C 2.852 179.561 176.870 -0.269 0.000 1.073 21 L CA 1.256 55.784 54.840 -0.521 0.000 0.745 21 L CB -0.909 40.632 42.059 -0.862 0.000 0.894 21 L HN 0.368 nan 8.230 nan 0.000 0.432 22 A N -0.136 122.466 122.820 -0.363 0.000 1.902 22 A HA -0.297 4.064 4.320 0.069 0.000 0.217 22 A C 1.975 179.502 177.584 -0.095 0.000 1.181 22 A CA 2.230 54.186 52.037 -0.134 0.000 0.623 22 A CB -0.691 17.997 19.000 -0.521 0.000 0.818 22 A HN 0.433 nan 8.150 nan 0.000 0.443 23 D N -1.204 119.093 120.400 -0.171 0.000 2.219 23 D HA -0.097 4.584 4.640 0.069 0.000 0.205 23 D C 1.795 178.085 176.300 -0.016 0.000 0.970 23 D CA 0.897 54.881 54.000 -0.026 0.000 0.851 23 D CB 0.011 40.870 40.800 0.099 0.000 0.943 23 D HN 0.297 nan 8.370 nan 0.000 0.488 24 Q N -0.631 119.118 119.800 -0.086 0.000 2.403 24 Q HA 0.208 4.589 4.340 0.069 0.000 0.203 24 Q C 1.203 177.208 176.000 0.008 0.000 0.932 24 Q CA 0.696 56.476 55.803 -0.039 0.000 0.945 24 Q CB 0.610 29.297 28.738 -0.086 0.000 1.045 24 Q HN 0.360 nan 8.270 nan 0.000 0.511 25 G N 1.328 110.145 108.800 0.029 0.000 2.182 25 G HA2 -0.209 3.792 3.960 0.069 0.000 0.248 25 G HA3 -0.209 3.792 3.960 0.069 0.000 0.248 25 G C -0.078 174.882 174.900 0.100 0.000 1.042 25 G CA -0.017 45.122 45.100 0.065 0.000 0.775 25 G HN 0.173 nan 8.290 nan 0.000 0.501 26 Q N 0.183 120.069 119.800 0.143 0.000 2.266 26 Q HA 0.640 5.022 4.340 0.069 0.000 0.261 26 Q C 0.323 176.537 176.000 0.358 0.000 0.985 26 Q CA -0.154 55.786 55.803 0.229 0.000 0.873 26 Q CB 1.903 30.804 28.738 0.271 0.000 1.306 26 Q HN 0.493 nan 8.270 nan 0.000 0.447 27 S N 1.136 117.019 115.700 0.305 0.000 2.654 27 S HA 0.783 5.294 4.470 0.069 0.000 0.283 27 S C -0.537 174.347 174.600 0.474 0.000 1.180 27 S CA -0.826 57.533 58.200 0.264 0.000 1.021 27 S CB 0.825 64.069 63.200 0.074 0.000 1.018 27 S HN 0.648 nan 8.310 nan 0.000 0.532 28 W N -0.073 121.289 121.300 0.103 0.000 3.074 28 W HA 0.797 5.497 4.660 0.066 0.000 0.332 28 W C -1.365 175.190 176.519 0.060 0.000 1.253 28 W CA -1.060 56.357 57.345 0.120 0.000 1.180 28 W CB 0.827 30.372 29.460 0.142 0.000 1.445 28 W HN 0.616 nan 8.180 nan 0.000 0.573 29 K N 1.270 121.777 120.400 0.179 0.000 2.203 29 K HA 0.425 4.787 4.320 0.069 0.000 0.251 29 K C -0.741 175.949 176.600 0.150 0.000 0.944 29 K CA -0.260 56.040 56.287 0.022 0.000 0.829 29 K CB 1.607 34.120 32.500 0.022 0.000 1.125 29 K HN 0.430 nan 8.250 nan 0.000 0.430 30 E N 2.496 122.747 120.200 0.084 0.000 2.175 30 E HA 0.182 4.574 4.350 0.069 0.000 0.278 30 E C -0.898 175.760 176.600 0.096 0.000 0.969 30 E CA -0.387 56.115 56.400 0.169 0.000 0.796 30 E CB 1.635 31.436 29.700 0.168 0.000 1.104 30 E HN 0.567 nan 8.360 nan 0.000 0.395 31 E N 1.883 122.140 120.200 0.096 0.000 2.102 31 E HA 0.271 4.663 4.350 0.069 0.000 0.263 31 E C -0.864 175.768 176.600 0.053 0.000 0.894 31 E CA -0.483 55.950 56.400 0.055 0.000 0.746 31 E CB 1.600 31.322 29.700 0.037 0.000 1.129 31 E HN 0.133 nan 8.360 nan 0.000 0.416 32 V N 3.952 123.892 119.914 0.043 0.000 2.546 32 V HA 0.198 4.359 4.120 0.069 0.000 0.284 32 V C 0.026 176.118 176.094 -0.004 0.000 1.050 32 V CA -0.547 61.769 62.300 0.028 0.000 0.981 32 V CB 1.539 33.387 31.823 0.041 0.000 0.990 32 V HN 0.372 nan 8.190 nan 0.000 0.474 33 V N 4.576 124.446 119.914 -0.072 0.000 2.384 33 V HA 0.396 4.558 4.120 0.069 0.000 0.287 33 V C 0.504 176.609 176.094 0.019 0.000 1.020 33 V CA -0.474 61.784 62.300 -0.071 0.000 0.850 33 V CB 1.966 33.640 31.823 -0.249 0.000 0.987 33 V HN 1.065 nan 8.190 nan 0.000 0.436 34 T N 1.703 116.318 114.554 0.100 0.000 2.816 34 T HA 0.266 4.657 4.350 0.069 0.000 0.282 34 T C 1.248 176.097 174.700 0.249 0.000 0.993 34 T CA 0.078 62.266 62.100 0.147 0.000 0.994 34 T CB 1.697 70.625 68.868 0.100 0.000 1.025 34 T HN 0.309 nan 8.240 nan 0.000 0.529 35 V N 1.174 121.217 119.914 0.215 0.000 2.490 35 V HA -0.121 4.040 4.120 0.069 0.000 0.250 35 V C 2.278 178.520 176.094 0.246 0.000 1.061 35 V CA 2.227 64.667 62.300 0.233 0.000 1.064 35 V CB -1.040 30.833 31.823 0.084 0.000 0.670 35 V HN 0.957 nan 8.190 nan 0.000 0.461 36 E N 0.177 120.476 120.200 0.166 0.000 2.031 36 E HA -0.166 4.225 4.350 0.069 0.000 0.193 36 E C 2.231 178.920 176.600 0.148 0.000 0.994 36 E CA 2.055 58.533 56.400 0.129 0.000 0.800 36 E CB -0.855 28.896 29.700 0.085 0.000 0.752 36 E HN 0.613 nan 8.360 nan 0.000 0.447 37 T N 0.582 115.231 114.554 0.159 0.000 2.759 37 T HA -0.205 4.187 4.350 0.069 0.000 0.269 37 T C 1.267 176.096 174.700 0.214 0.000 1.042 37 T CA 1.144 63.335 62.100 0.152 0.000 1.140 37 T CB -0.366 68.590 68.868 0.147 0.000 0.864 37 T HN 0.378 nan 8.240 nan 0.000 0.455 38 W N 1.976 123.333 121.300 0.095 0.000 2.381 38 W HA -0.126 4.574 4.660 0.066 0.000 0.301 38 W C 1.954 178.529 176.519 0.093 0.000 1.205 38 W CA 0.836 58.257 57.345 0.126 0.000 1.285 38 W CB -0.046 29.589 29.460 0.292 0.000 1.133 38 W HN 0.282 nan 8.180 nan 0.000 0.521 39 Q N 0.275 120.186 119.800 0.186 0.000 2.224 39 Q HA -0.226 4.155 4.340 0.069 0.000 0.203 39 Q C 1.852 177.835 176.000 -0.028 0.000 0.970 39 Q CA 1.248 57.076 55.803 0.043 0.000 0.865 39 Q CB -0.885 27.902 28.738 0.081 0.000 0.922 39 Q HN 0.447 nan 8.270 nan 0.000 0.445 40 E N 0.680 120.879 120.200 -0.002 0.000 2.114 40 E HA -0.229 4.162 4.350 0.069 0.000 0.199 40 E C 1.212 177.763 176.600 -0.082 0.000 1.008 40 E CA 1.931 58.316 56.400 -0.026 0.000 0.810 40 E CB -0.119 29.579 29.700 -0.004 0.000 0.739 40 E HN 0.495 nan 8.360 nan 0.000 0.456 41 G N -0.336 108.368 108.800 -0.160 0.000 2.284 41 G HA2 -0.358 3.643 3.960 0.069 0.000 0.216 41 G HA3 -0.358 3.643 3.960 0.069 0.000 0.216 41 G C 1.274 176.041 174.900 -0.221 0.000 1.009 41 G CA 1.290 46.249 45.100 -0.236 0.000 0.625 41 G HN 0.561 nan 8.290 nan 0.000 0.501 42 S N 0.230 115.849 115.700 -0.135 0.000 2.402 42 S HA 0.144 4.655 4.470 0.069 0.000 0.229 42 S C 2.311 176.856 174.600 -0.091 0.000 1.021 42 S CA 1.856 59.998 58.200 -0.096 0.000 0.974 42 S CB -0.049 63.121 63.200 -0.050 0.000 0.800 42 S HN 1.229 nan 8.310 nan 0.000 0.484 43 L N 1.468 122.635 121.223 -0.092 0.000 2.131 43 L HA 0.256 4.637 4.340 0.069 0.000 0.206 43 L C 2.404 179.225 176.870 -0.081 0.000 1.087 43 L CA 1.757 56.590 54.840 -0.012 0.000 0.767 43 L CB -0.770 41.355 42.059 0.110 0.000 0.917 43 L HN 0.308 nan 8.230 nan 0.000 0.441 44 K N -0.153 120.000 120.400 -0.412 0.000 2.009 44 K HA -0.169 4.192 4.320 0.069 0.000 0.210 44 K C 1.986 178.456 176.600 -0.217 0.000 1.049 44 K CA 1.516 57.454 56.287 -0.582 0.000 0.929 44 K CB -0.356 31.509 32.500 -1.059 0.000 0.714 44 K HN 0.435 nan 8.250 nan 0.000 0.440 45 A N 0.673 123.373 122.820 -0.201 0.000 2.131 45 A HA -0.140 4.221 4.320 0.069 0.000 0.220 45 A C 1.978 179.513 177.584 -0.081 0.000 1.158 45 A CA 2.041 54.005 52.037 -0.121 0.000 0.665 45 A CB -0.565 18.372 19.000 -0.105 0.000 0.795 45 A HN 0.567 nan 8.150 nan 0.000 0.460 46 S N -2.067 113.602 115.700 -0.052 0.000 2.528 46 S HA 0.057 4.568 4.470 0.069 0.000 0.219 46 S C 0.599 175.201 174.600 0.003 0.000 0.985 46 S CA 0.135 58.328 58.200 -0.011 0.000 0.914 46 S CB -0.872 62.346 63.200 0.030 0.000 0.776 46 S HN 0.416 nan 8.310 nan 0.000 0.526 47 C N 2.392 121.694 119.300 0.002 0.000 2.514 47 C HA 0.419 4.920 4.460 0.069 0.000 0.392 47 C C 1.855 176.586 174.990 -0.431 0.000 1.294 47 C CA -0.743 58.222 59.018 -0.087 0.000 1.957 47 C CB 0.206 28.053 27.740 0.178 0.000 2.541 47 C HN 0.687 nan 8.230 nan 0.000 0.569 48 L N 3.482 124.105 121.223 -1.000 0.000 2.013 48 L HA -0.167 4.214 4.340 0.069 0.000 0.212 48 L C 1.211 177.666 176.870 -0.692 0.000 1.073 48 L CA 2.298 56.625 54.840 -0.854 0.000 0.753 48 L CB -0.406 41.017 42.059 -1.061 0.000 0.890 48 L HN 0.813 nan 8.230 nan 0.000 0.432 49 Y N -0.498 119.623 120.300 -0.297 0.000 2.658 49 Y HA 0.483 5.073 4.550 0.067 0.000 0.276 49 Y C 1.543 177.440 175.900 -0.006 0.000 1.167 49 Y CA -0.099 57.944 58.100 -0.095 0.000 1.230 49 Y CB 0.003 38.446 38.460 -0.030 0.000 1.144 49 Y HN 0.215 nan 8.280 nan 0.000 0.529 50 G N 0.350 109.203 108.800 0.088 0.000 2.153 50 G HA2 -0.244 3.757 3.960 0.069 0.000 0.252 50 G HA3 -0.244 3.757 3.960 0.069 0.000 0.252 50 G C -0.054 175.090 174.900 0.407 0.000 0.994 50 G CA 0.174 45.374 45.100 0.165 0.000 0.698 50 G HN 0.420 nan 8.290 nan 0.000 0.521 51 Q N -1.508 118.550 119.800 0.431 0.000 2.565 51 Q HA 0.753 5.135 4.340 0.069 0.000 0.294 51 Q C -0.381 175.867 176.000 0.414 0.000 1.005 51 Q CA -0.972 55.117 55.803 0.477 0.000 0.771 51 Q CB 1.944 30.872 28.738 0.318 0.000 1.486 51 Q HN 0.222 nan 8.270 nan 0.000 0.422 52 L N 1.430 122.792 121.223 0.232 0.000 2.313 52 L HA 0.637 5.018 4.340 0.069 0.000 0.268 52 L C -2.100 174.950 176.870 0.301 0.000 1.010 52 L CA -1.967 53.002 54.840 0.214 0.000 0.814 52 L CB 1.363 43.383 42.059 -0.066 0.000 1.304 52 L HN 0.458 nan 8.230 nan 0.000 0.441 53 P HA 0.164 nan 4.420 nan 0.000 0.274 53 P C -1.600 175.755 177.300 0.091 0.000 1.256 53 P CA -0.485 62.683 63.100 0.113 0.000 0.795 53 P CB 1.240 32.837 31.700 -0.173 0.000 1.038 54 K N 0.678 121.089 120.400 0.020 0.000 2.316 54 K HA 0.556 4.917 4.320 0.069 0.000 0.251 54 K C -1.955 174.624 176.600 -0.035 0.000 0.934 54 K CA -0.696 55.484 56.287 -0.178 0.000 0.802 54 K CB 1.306 33.699 32.500 -0.178 0.000 1.171 54 K HN 0.363 nan 8.250 nan 0.000 0.426 55 F N 2.096 121.885 119.950 -0.267 0.000 2.578 55 F HA 0.378 4.935 4.527 0.050 0.000 0.311 55 F C -1.444 174.279 175.800 -0.129 0.000 1.094 55 F CA -0.363 57.544 58.000 -0.156 0.000 0.923 55 F CB 2.327 41.230 39.000 -0.161 0.000 1.230 55 F HN 0.546 nan 8.300 nan 0.000 0.450 56 Q N 3.520 122.985 119.800 -0.559 0.000 2.337 56 Q HA 0.304 4.686 4.340 0.069 0.000 0.270 56 Q C -1.860 173.885 176.000 -0.425 0.000 1.043 56 Q CA -0.939 54.664 55.803 -0.334 0.000 0.794 56 Q CB 2.392 31.008 28.738 -0.203 0.000 1.281 56 Q HN 0.478 nan 8.270 nan 0.000 0.446 57 D N 1.983 122.312 120.400 -0.118 0.000 2.438 57 D HA 0.398 5.079 4.640 0.069 0.000 0.257 57 D C 0.624 176.924 176.300 -0.001 0.000 1.148 57 D CA 0.678 54.717 54.000 0.065 0.000 0.902 57 D CB 0.479 41.520 40.800 0.402 0.000 1.062 57 D HN 0.723 nan 8.370 nan 0.000 0.518 58 G N 4.668 113.421 108.800 -0.078 0.000 2.543 58 G HA2 -0.323 3.678 3.960 0.069 0.000 0.286 58 G HA3 -0.323 3.678 3.960 0.069 0.000 0.286 58 G C 0.584 175.453 174.900 -0.051 0.000 1.153 58 G CA 0.544 45.605 45.100 -0.064 0.000 0.968 58 G HN 0.582 nan 8.290 nan 0.000 0.544 59 D N 0.321 120.704 120.400 -0.030 0.000 2.363 59 D HA 0.376 5.057 4.640 0.069 0.000 0.214 59 D C 0.913 177.201 176.300 -0.020 0.000 1.093 59 D CA -0.085 53.900 54.000 -0.025 0.000 0.837 59 D CB 0.204 40.994 40.800 -0.017 0.000 0.948 59 D HN 0.549 nan 8.370 nan 0.000 0.507 60 L N 1.646 122.858 121.223 -0.019 0.000 2.283 60 L HA 0.365 4.746 4.340 0.069 0.000 0.287 60 L C -0.643 176.205 176.870 -0.037 0.000 1.073 60 L CA 0.187 55.012 54.840 -0.025 0.000 0.822 60 L CB 0.960 42.998 42.059 -0.034 0.000 1.186 60 L HN -0.180 nan 8.230 nan 0.000 0.436 61 T N 6.780 121.315 114.554 -0.033 0.000 2.767 61 T HA 0.582 4.973 4.350 0.069 0.000 0.284 61 T C -0.138 174.512 174.700 -0.083 0.000 0.973 61 T CA -0.282 61.777 62.100 -0.068 0.000 0.996 61 T CB 0.611 69.456 68.868 -0.039 0.000 0.927 61 T HN 0.427 nan 8.240 nan 0.000 0.456 62 L N 3.013 124.151 121.223 -0.143 0.000 2.341 62 L HA 0.662 5.043 4.340 0.069 0.000 0.267 62 L C -1.059 175.605 176.870 -0.343 0.000 1.009 62 L CA -1.173 53.600 54.840 -0.112 0.000 0.819 62 L CB 1.578 43.611 42.059 -0.042 0.000 1.323 62 L HN 0.592 nan 8.230 nan 0.000 0.425 63 Y N -0.020 120.332 120.300 0.088 0.000 2.630 63 Y HA 0.544 5.136 4.550 0.071 0.000 0.337 63 Y C -0.620 175.339 175.900 0.099 0.000 1.051 63 Y CA -0.781 57.393 58.100 0.124 0.000 1.121 63 Y CB 1.514 40.094 38.460 0.200 0.000 1.299 63 Y HN 0.425 nan 8.280 nan 0.000 0.498 64 Q N -0.022 119.917 119.800 0.231 0.000 2.207 64 Q HA -0.120 4.261 4.340 0.069 0.000 0.273 64 Q C 0.760 176.750 176.000 -0.017 0.000 0.995 64 Q CA 0.520 56.380 55.803 0.094 0.000 0.561 64 Q CB -1.065 27.727 28.738 0.090 0.000 0.672 64 Q HN 0.985 nan 8.270 nan 0.000 0.320 65 S N 1.035 116.704 115.700 -0.051 0.000 2.383 65 S HA -0.178 4.333 4.470 0.069 0.000 0.229 65 S C 1.160 175.668 174.600 -0.153 0.000 1.030 65 S CA 1.483 59.604 58.200 -0.132 0.000 1.002 65 S CB 0.045 63.170 63.200 -0.125 0.000 0.829 65 S HN 0.628 nan 8.310 nan 0.000 0.467 66 N N 1.223 119.864 118.700 -0.099 0.000 2.331 66 N HA -0.004 4.777 4.740 0.069 0.000 0.180 66 N C 1.612 177.024 175.510 -0.164 0.000 1.019 66 N CA 1.487 54.470 53.050 -0.112 0.000 0.881 66 N CB -0.726 37.740 38.487 -0.035 0.000 0.972 66 N HN 0.500 nan 8.380 nan 0.000 0.435 67 T N 1.808 116.293 114.554 -0.115 0.000 2.777 67 T HA 0.026 4.417 4.350 0.069 0.000 0.266 67 T C 2.122 176.712 174.700 -0.184 0.000 1.040 67 T CA 0.613 62.648 62.100 -0.109 0.000 1.141 67 T CB -0.047 68.803 68.868 -0.030 0.000 0.868 67 T HN 0.169 nan 8.240 nan 0.000 0.444 68 I N 0.648 121.061 120.570 -0.262 0.000 2.226 68 I HA -0.116 4.095 4.170 0.069 0.000 0.245 68 I C 2.226 178.049 176.117 -0.489 0.000 1.100 68 I CA 1.119 62.149 61.300 -0.449 0.000 1.374 68 I CB -0.385 37.237 38.000 -0.629 0.000 1.057 68 I HN 0.184 nan 8.210 nan 0.000 0.413 69 L N 0.150 121.097 121.223 -0.459 0.000 2.056 69 L HA -0.165 4.216 4.340 0.069 0.000 0.207 69 L C 2.775 179.140 176.870 -0.842 0.000 1.078 69 L CA 1.366 55.881 54.840 -0.542 0.000 0.749 69 L CB -0.474 41.351 42.059 -0.389 0.000 0.901 69 L HN 0.168 nan 8.230 nan 0.000 0.433 70 R N -1.272 118.731 120.500 -0.828 0.000 2.115 70 R HA -0.189 4.192 4.340 0.069 0.000 0.230 70 R C 2.262 178.371 176.300 -0.318 0.000 1.111 70 R CA 1.256 56.854 56.100 -0.836 0.000 0.976 70 R CB -0.511 29.568 30.300 -0.368 0.000 0.870 70 R HN 0.372 nan 8.270 nan 0.000 0.445 71 H N 0.818 119.711 119.070 -0.295 0.000 2.321 71 H HA -0.073 4.498 4.556 0.025 0.000 0.300 71 H C 1.685 176.917 175.328 -0.159 0.000 1.087 71 H CA 1.347 57.298 56.048 -0.161 0.000 1.319 71 H CB 0.001 29.665 29.762 -0.163 0.000 1.379 71 H HN -0.023 nan 8.280 nan 0.000 0.501 72 L N 0.259 121.218 121.223 -0.441 0.000 2.141 72 L HA 0.029 4.410 4.340 0.069 0.000 0.209 72 L C 2.705 179.410 176.870 -0.275 0.000 1.094 72 L CA 1.673 56.255 54.840 -0.430 0.000 0.763 72 L CB -1.509 40.268 42.059 -0.470 0.000 0.908 72 L HN 0.567 nan 8.230 nan 0.000 0.437 73 G N 0.411 109.050 108.800 -0.269 0.000 2.459 73 G HA2 -0.291 3.710 3.960 0.069 0.000 0.217 73 G HA3 -0.291 3.710 3.960 0.069 0.000 0.217 73 G C 1.683 176.651 174.900 0.114 0.000 1.183 73 G CA 0.937 46.001 45.100 -0.059 0.000 0.776 73 G HN 0.506 nan 8.290 nan 0.000 0.552 74 R N 0.164 120.744 120.500 0.134 0.000 2.090 74 R HA 0.009 4.390 4.340 0.069 0.000 0.228 74 R C 2.512 178.805 176.300 -0.012 0.000 1.110 74 R CA 1.889 58.060 56.100 0.118 0.000 0.973 74 R CB -1.197 29.159 30.300 0.093 0.000 0.869 74 R HN 0.399 nan 8.270 nan 0.000 0.440 75 T N 0.147 114.620 114.554 -0.136 0.000 2.857 75 T HA 0.050 4.442 4.350 0.069 0.000 0.266 75 T C 1.864 176.535 174.700 -0.047 0.000 1.048 75 T CA 0.679 62.713 62.100 -0.109 0.000 1.139 75 T CB -0.186 68.565 68.868 -0.194 0.000 0.874 75 T HN 0.172 nan 8.240 nan 0.000 0.455 76 L N 0.981 122.167 121.223 -0.061 0.000 2.611 76 L HA 0.395 4.777 4.340 0.069 0.000 0.229 76 L C 1.640 178.511 176.870 0.002 0.000 1.137 76 L CA 0.174 54.999 54.840 -0.026 0.000 0.901 76 L CB -0.575 41.450 42.059 -0.056 0.000 1.098 76 L HN 0.586 nan 8.230 nan 0.000 0.456 77 G N 1.258 110.074 108.800 0.027 0.000 2.272 77 G HA2 -0.273 3.728 3.960 0.069 0.000 0.280 77 G HA3 -0.273 3.728 3.960 0.069 0.000 0.280 77 G C 0.133 175.067 174.900 0.057 0.000 1.067 77 G CA -0.017 45.112 45.100 0.049 0.000 0.902 77 G HN 0.357 nan 8.290 nan 0.000 0.500 78 L N -0.856 120.422 121.223 0.091 0.000 3.141 78 L HA 0.411 4.792 4.340 0.069 0.000 0.263 78 L C 0.441 177.404 176.870 0.155 0.000 1.312 78 L CA -0.577 54.312 54.840 0.081 0.000 1.012 78 L CB 0.343 42.455 42.059 0.087 0.000 1.408 78 L HN 0.203 nan 8.230 nan 0.000 0.559 79 Y N 0.949 121.299 120.300 0.083 0.000 2.698 79 Y HA 0.541 5.129 4.550 0.063 0.000 0.261 79 Y C 0.891 176.813 175.900 0.036 0.000 1.104 79 Y CA -0.511 57.663 58.100 0.125 0.000 1.145 79 Y CB 0.748 39.301 38.460 0.155 0.000 1.191 79 Y HN 0.285 nan 8.280 nan 0.000 0.564 80 G N 1.197 110.091 108.800 0.157 0.000 2.746 80 G HA2 -0.258 3.744 3.960 0.069 0.000 0.685 80 G HA3 -0.258 3.744 3.960 0.069 0.000 0.685 80 G C 0.356 175.300 174.900 0.073 0.000 1.350 80 G CA -0.230 44.925 45.100 0.092 0.000 0.837 80 G HN 0.405 nan 8.290 nan 0.000 0.564 81 K N -0.488 119.938 120.400 0.043 0.000 2.367 81 K HA 0.452 4.813 4.320 0.069 0.000 0.194 81 K C 0.489 177.103 176.600 0.023 0.000 1.027 81 K CA 1.083 57.388 56.287 0.031 0.000 1.075 81 K CB 0.428 32.942 32.500 0.024 0.000 0.845 81 K HN 0.893 nan 8.250 nan 0.000 0.529 82 D N -1.310 119.104 120.400 0.024 0.000 2.768 82 D HA -0.006 4.675 4.640 0.069 0.000 0.327 82 D C 0.359 176.663 176.300 0.007 0.000 1.302 82 D CA -0.795 53.211 54.000 0.011 0.000 0.897 82 D CB 0.606 41.412 40.800 0.010 0.000 1.420 82 D HN -0.156 nan 8.370 nan 0.000 0.494 83 Q N -0.892 118.905 119.800 -0.004 0.000 2.084 83 Q HA -0.133 4.248 4.340 0.069 0.000 0.202 83 Q C 1.886 177.890 176.000 0.008 0.000 0.978 83 Q CA 2.012 57.809 55.803 -0.011 0.000 0.844 83 Q CB 0.014 28.744 28.738 -0.014 0.000 0.898 83 Q HN 0.454 nan 8.270 nan 0.000 0.426 84 Q N -0.069 119.738 119.800 0.012 0.000 2.046 84 Q HA -0.191 4.190 4.340 0.069 0.000 0.200 84 Q C 1.991 178.008 176.000 0.029 0.000 0.975 84 Q CA 1.286 57.100 55.803 0.018 0.000 0.836 84 Q CB -0.171 28.574 28.738 0.012 0.000 0.896 84 Q HN 0.506 nan 8.270 nan 0.000 0.428 85 E N 0.889 121.109 120.200 0.032 0.000 2.085 85 E HA -0.200 4.191 4.350 0.069 0.000 0.194 85 E C 2.020 178.668 176.600 0.080 0.000 0.994 85 E CA 1.029 57.455 56.400 0.042 0.000 0.801 85 E CB -0.133 29.592 29.700 0.042 0.000 0.743 85 E HN 0.342 nan 8.360 nan 0.000 0.453 86 A N 1.429 124.318 122.820 0.115 0.000 1.940 86 A HA -0.153 4.208 4.320 0.069 0.000 0.219 86 A C 2.384 180.096 177.584 0.214 0.000 1.176 86 A CA 1.794 53.975 52.037 0.241 0.000 0.631 86 A CB -0.551 18.485 19.000 0.060 0.000 0.814 86 A HN 0.307 nan 8.150 nan 0.000 0.446 87 A N -0.412 122.471 122.820 0.104 0.000 1.930 87 A HA 0.016 4.378 4.320 0.069 0.000 0.217 87 A C 2.106 179.734 177.584 0.073 0.000 1.175 87 A CA 1.426 53.517 52.037 0.090 0.000 0.627 87 A CB -0.500 18.529 19.000 0.048 0.000 0.815 87 A HN 0.485 nan 8.150 nan 0.000 0.443 88 L N -0.787 120.464 121.223 0.047 0.000 2.179 88 L HA -0.073 4.308 4.340 0.069 0.000 0.208 88 L C 2.348 179.211 176.870 -0.013 0.000 1.096 88 L CA 0.447 55.296 54.840 0.014 0.000 0.779 88 L CB -0.420 41.641 42.059 0.002 0.000 0.922 88 L HN 0.202 nan 8.230 nan 0.000 0.443 89 V N -0.207 119.694 119.914 -0.022 0.000 2.407 89 V HA -0.267 3.894 4.120 0.069 0.000 0.248 89 V C 2.085 178.078 176.094 -0.168 0.000 1.055 89 V CA 1.729 63.919 62.300 -0.183 0.000 1.049 89 V CB -0.418 31.243 31.823 -0.270 0.000 0.662 89 V HN 0.406 nan 8.190 nan 0.000 0.455 90 D N -0.606 119.825 120.400 0.051 0.000 2.117 90 D HA -0.175 4.506 4.640 0.069 0.000 0.198 90 D C 2.068 178.413 176.300 0.075 0.000 0.982 90 D CA 1.378 55.459 54.000 0.135 0.000 0.828 90 D CB -0.215 40.711 40.800 0.211 0.000 0.967 90 D HN 0.364 nan 8.370 nan 0.000 0.464 91 M N 0.202 119.830 119.600 0.047 0.000 2.202 91 M HA -0.164 4.357 4.480 0.069 0.000 0.262 91 M C 1.774 178.094 176.300 0.034 0.000 1.063 91 M CA 1.082 56.401 55.300 0.033 0.000 1.097 91 M CB 0.178 32.786 32.600 0.013 0.000 1.382 91 M HN -0.138 nan 8.290 nan 0.000 0.413 92 V N 0.662 120.587 119.914 0.019 0.000 2.270 92 V HA -0.261 3.900 4.120 0.069 0.000 0.245 92 V C 1.973 178.120 176.094 0.088 0.000 1.043 92 V CA 2.210 64.550 62.300 0.068 0.000 1.014 92 V CB -1.064 30.757 31.823 -0.002 0.000 0.645 92 V HN 0.556 nan 8.190 nan 0.000 0.447 93 N N 0.408 119.113 118.700 0.008 0.000 2.149 93 N HA -0.194 4.587 4.740 0.069 0.000 0.188 93 N C 1.431 177.001 175.510 0.100 0.000 1.019 93 N CA 1.593 54.678 53.050 0.058 0.000 0.857 93 N CB -0.195 38.372 38.487 0.133 0.000 0.997 93 N HN 0.441 nan 8.380 nan 0.000 0.426 94 D N -1.111 119.347 120.400 0.097 0.000 2.178 94 D HA -0.045 4.637 4.640 0.069 0.000 0.201 94 D C 1.821 178.183 176.300 0.102 0.000 0.980 94 D CA 1.181 55.235 54.000 0.091 0.000 0.842 94 D CB -0.730 40.113 40.800 0.072 0.000 0.948 94 D HN 0.439 nan 8.370 nan 0.000 0.472 95 G N 0.421 109.299 108.800 0.131 0.000 2.403 95 G HA2 -0.149 3.852 3.960 0.069 0.000 0.216 95 G HA3 -0.149 3.852 3.960 0.069 0.000 0.216 95 G C 1.830 176.923 174.900 0.322 0.000 1.154 95 G CA 0.380 45.589 45.100 0.181 0.000 0.784 95 G HN 0.217 nan 8.290 nan 0.000 0.538 96 V N 0.896 120.969 119.914 0.266 0.000 2.343 96 V HA -0.158 4.003 4.120 0.069 0.000 0.247 96 V C 2.676 178.829 176.094 0.099 0.000 1.051 96 V CA 2.286 64.644 62.300 0.097 0.000 1.036 96 V CB -0.217 31.590 31.823 -0.027 0.000 0.654 96 V HN 0.484 nan 8.190 nan 0.000 0.451 97 E N 0.589 120.848 120.200 0.099 0.000 2.110 97 E HA -0.226 4.165 4.350 0.069 0.000 0.193 97 E C 1.742 178.406 176.600 0.107 0.000 0.988 97 E CA 1.622 58.076 56.400 0.090 0.000 0.804 97 E CB -0.326 29.418 29.700 0.074 0.000 0.745 97 E HN 0.591 nan 8.360 nan 0.000 0.458 98 D N -0.005 120.463 120.400 0.114 0.000 2.144 98 D HA -0.124 4.557 4.640 0.069 0.000 0.200 98 D C 1.966 178.354 176.300 0.148 0.000 0.978 98 D CA 0.661 54.728 54.000 0.112 0.000 0.833 98 D CB -0.194 40.659 40.800 0.088 0.000 0.961 98 D HN 0.251 nan 8.370 nan 0.000 0.470 99 L N 0.377 121.704 121.223 0.173 0.000 2.109 99 L HA -0.083 4.298 4.340 0.069 0.000 0.207 99 L C 2.557 179.600 176.870 0.287 0.000 1.086 99 L CA 0.725 55.694 54.840 0.215 0.000 0.760 99 L CB -0.006 42.165 42.059 0.187 0.000 0.910 99 L HN -0.053 nan 8.230 nan 0.000 0.437 100 R N -0.788 119.842 120.500 0.216 0.000 2.083 100 R HA -0.228 4.153 4.340 0.069 0.000 0.237 100 R C 2.419 178.876 176.300 0.261 0.000 1.137 100 R CA 2.190 58.423 56.100 0.222 0.000 0.951 100 R CB -0.498 29.877 30.300 0.125 0.000 0.851 100 R HN 0.436 nan 8.270 nan 0.000 0.434 101 C N 0.752 120.169 119.300 0.195 0.000 2.413 101 C HA -0.091 4.410 4.460 0.069 0.000 0.276 101 C C 2.434 177.548 174.990 0.206 0.000 1.248 101 C CA 0.988 60.109 59.018 0.171 0.000 1.742 101 C CB -0.649 27.164 27.740 0.121 0.000 2.017 101 C HN 0.526 nan 8.230 nan 0.000 0.481 102 K N -0.696 119.858 120.400 0.256 0.000 2.097 102 K HA -0.165 4.196 4.320 0.069 0.000 0.205 102 K C 1.938 178.742 176.600 0.341 0.000 1.050 102 K CA 1.537 58.009 56.287 0.309 0.000 0.938 102 K CB -0.422 32.309 32.500 0.387 0.000 0.718 102 K HN 0.652 nan 8.250 nan 0.000 0.442 103 Y N 1.860 122.321 120.300 0.268 0.000 2.097 103 Y HA -0.305 4.286 4.550 0.069 0.000 0.282 103 Y C 2.057 177.968 175.900 0.019 0.000 1.152 103 Y CA 1.385 59.532 58.100 0.077 0.000 1.136 103 Y CB -0.418 38.121 38.460 0.131 0.000 0.975 103 Y HN -0.254 nan 8.280 nan 0.000 0.498 104 V N -0.287 119.749 119.914 0.202 0.000 2.287 104 V HA -0.334 3.827 4.120 0.069 0.000 0.248 104 V C 2.705 178.880 176.094 0.136 0.000 1.053 104 V CA 2.191 64.602 62.300 0.186 0.000 1.027 104 V CB -1.250 30.720 31.823 0.247 0.000 0.646 104 V HN 0.606 nan 8.190 nan 0.000 0.447 105 S N -0.238 115.523 115.700 0.102 0.000 2.383 105 S HA -0.220 4.291 4.470 0.069 0.000 0.229 105 S C 1.956 176.572 174.600 0.026 0.000 1.030 105 S CA 2.098 60.349 58.200 0.085 0.000 1.002 105 S CB -0.361 62.894 63.200 0.091 0.000 0.829 105 S HN 0.446 nan 8.310 nan 0.000 0.467 106 L N 1.418 122.593 121.223 -0.080 0.000 2.005 106 L HA 0.055 4.436 4.340 0.069 0.000 0.207 106 L C 2.148 178.932 176.870 -0.143 0.000 1.072 106 L CA 1.696 56.438 54.840 -0.163 0.000 0.744 106 L CB -0.648 41.143 42.059 -0.447 0.000 0.895 106 L HN 0.289 nan 8.230 nan 0.000 0.433 107 I N -0.850 119.554 120.570 -0.275 0.000 2.208 107 I HA -0.302 3.909 4.170 0.069 0.000 0.245 107 I C 2.365 178.246 176.117 -0.393 0.000 1.097 107 I CA 1.707 62.791 61.300 -0.360 0.000 1.363 107 I CB -1.380 36.274 38.000 -0.576 0.000 1.051 107 I HN 0.315 nan 8.210 nan 0.000 0.413 108 Y N 0.672 120.901 120.300 -0.118 0.000 2.517 108 Y HA -0.073 4.518 4.550 0.069 0.000 0.281 108 Y C 2.385 178.258 175.900 -0.044 0.000 1.125 108 Y CA 1.297 59.351 58.100 -0.078 0.000 1.283 108 Y CB -0.031 38.392 38.460 -0.062 0.000 1.042 108 Y HN 0.325 nan 8.280 nan 0.000 0.547 109 T N -5.430 109.169 114.554 0.075 0.000 2.992 109 T HA 0.161 4.552 4.350 0.069 0.000 0.255 109 T C 0.672 175.391 174.700 0.032 0.000 0.938 109 T CA -0.068 62.066 62.100 0.057 0.000 0.895 109 T CB -0.199 68.707 68.868 0.063 0.000 1.221 109 T HN 0.193 nan 8.240 nan 0.000 0.512 110 N N -0.489 118.222 118.700 0.019 0.000 2.545 110 N HA 0.241 5.023 4.740 0.069 0.000 0.283 110 N C -0.055 175.449 175.510 -0.010 0.000 1.596 110 N CA -0.194 52.861 53.050 0.010 0.000 0.862 110 N CB 0.533 39.025 38.487 0.008 0.000 1.422 110 N HN 0.191 nan 8.380 nan 0.000 0.489 111 Y N 2.053 122.283 120.300 -0.117 0.000 2.070 111 Y HA -0.249 4.342 4.550 0.068 0.000 0.280 111 Y C 2.335 178.181 175.900 -0.090 0.000 1.148 111 Y CA 2.102 60.116 58.100 -0.143 0.000 1.125 111 Y CB 0.287 38.638 38.460 -0.182 0.000 0.975 111 Y HN 0.274 nan 8.280 nan 0.000 0.492 112 E N -0.021 120.200 120.200 0.035 0.000 2.072 112 E HA -0.133 4.258 4.350 0.069 0.000 0.191 112 E C 2.197 178.754 176.600 -0.071 0.000 0.985 112 E CA 1.287 57.675 56.400 -0.021 0.000 0.801 112 E CB -0.984 28.747 29.700 0.053 0.000 0.750 112 E HN 0.525 nan 8.360 nan 0.000 0.452 113 A N 0.966 123.759 122.820 -0.045 0.000 2.095 113 A HA 0.271 4.633 4.320 0.069 0.000 0.212 113 A C 2.231 179.788 177.584 -0.044 0.000 1.162 113 A CA 0.889 52.905 52.037 -0.036 0.000 0.753 113 A CB -0.199 18.795 19.000 -0.011 0.000 0.840 113 A HN 0.337 nan 8.150 nan 0.000 0.468 114 G N -0.913 107.848 108.800 -0.064 0.000 3.044 114 G HA2 0.051 4.052 3.960 0.069 0.000 0.223 114 G HA3 0.051 4.052 3.960 0.069 0.000 0.223 114 G C 1.297 176.163 174.900 -0.057 0.000 1.123 114 G CA 0.542 45.621 45.100 -0.034 0.000 0.765 114 G HN 0.429 nan 8.290 nan 0.000 0.546 115 K N 0.791 121.075 120.400 -0.193 0.000 2.063 115 K HA -0.132 4.230 4.320 0.069 0.000 0.208 115 K C 1.637 178.212 176.600 -0.043 0.000 1.048 115 K CA 1.555 57.705 56.287 -0.227 0.000 0.928 115 K CB -0.005 32.187 32.500 -0.513 0.000 0.713 115 K HN 0.087 nan 8.250 nan 0.000 0.442 116 D N 0.915 121.289 120.400 -0.043 0.000 2.117 116 D HA -0.134 4.547 4.640 0.069 0.000 0.198 116 D C 1.495 177.817 176.300 0.036 0.000 0.982 116 D CA 1.076 55.076 54.000 0.000 0.000 0.828 116 D CB -0.157 40.634 40.800 -0.014 0.000 0.967 116 D HN 0.248 nan 8.370 nan 0.000 0.464 117 D N -0.614 119.811 120.400 0.043 0.000 2.183 117 D HA -0.127 4.555 4.640 0.069 0.000 0.203 117 D C 1.854 178.206 176.300 0.086 0.000 0.969 117 D CA 0.411 54.441 54.000 0.051 0.000 0.842 117 D CB -0.252 40.576 40.800 0.048 0.000 0.957 117 D HN 0.303 nan 8.370 nan 0.000 0.484 118 Y N 1.246 121.545 120.300 -0.002 0.000 2.263 118 Y HA -0.143 4.448 4.550 0.068 0.000 0.292 118 Y C 2.107 178.039 175.900 0.053 0.000 1.130 118 Y CA 0.953 59.071 58.100 0.030 0.000 1.179 118 Y CB -0.091 38.384 38.460 0.025 0.000 0.998 118 Y HN -0.239 nan 8.280 nan 0.000 0.532 119 V N 0.607 120.657 119.914 0.227 0.000 2.427 119 V HA -0.239 3.922 4.120 0.069 0.000 0.248 119 V C 2.272 178.402 176.094 0.061 0.000 1.051 119 V CA 2.122 64.521 62.300 0.165 0.000 1.048 119 V CB -0.560 31.356 31.823 0.155 0.000 0.666 119 V HN 0.239 nan 8.190 nan 0.000 0.456 120 K N 1.329 121.751 120.400 0.037 0.000 2.097 120 K HA -0.037 4.324 4.320 0.069 0.000 0.205 120 K C 1.845 178.440 176.600 -0.009 0.000 1.050 120 K CA 1.675 57.973 56.287 0.017 0.000 0.938 120 K CB -0.470 32.038 32.500 0.014 0.000 0.718 120 K HN 0.398 nan 8.250 nan 0.000 0.442 121 A N 0.325 123.115 122.820 -0.051 0.000 2.251 121 A HA 0.105 4.466 4.320 0.069 0.000 0.209 121 A C 1.887 179.394 177.584 -0.129 0.000 1.187 121 A CA 0.180 52.165 52.037 -0.087 0.000 0.823 121 A CB -0.448 18.481 19.000 -0.119 0.000 0.846 121 A HN 0.340 nan 8.150 nan 0.000 0.486 122 L N 0.277 121.419 121.223 -0.135 0.000 2.012 122 L HA -0.119 4.262 4.340 0.069 0.000 0.210 122 L C -0.478 176.370 176.870 -0.036 0.000 1.073 122 L CA 1.899 56.660 54.840 -0.132 0.000 0.748 122 L CB -1.054 40.986 42.059 -0.032 0.000 0.891 122 L HN 0.260 nan 8.230 nan 0.000 0.431 123 P HA -0.151 nan 4.420 nan 0.000 0.216 123 P C 1.501 178.900 177.300 0.166 0.000 1.153 123 P CA 1.903 65.153 63.100 0.249 0.000 0.858 123 P CB -0.322 31.518 31.700 0.234 0.000 0.789 124 G N -0.125 108.709 108.800 0.056 0.000 2.432 124 G HA2 -0.230 3.771 3.960 0.069 0.000 0.219 124 G HA3 -0.230 3.771 3.960 0.069 0.000 0.219 124 G C 1.594 176.466 174.900 -0.046 0.000 1.135 124 G CA 0.475 45.582 45.100 0.010 0.000 0.767 124 G HN 0.238 nan 8.290 nan 0.000 0.550 125 Q N -0.177 119.578 119.800 -0.076 0.000 2.245 125 Q HA 0.166 4.547 4.340 0.069 0.000 0.201 125 Q C 2.611 178.558 176.000 -0.090 0.000 0.955 125 Q CA 0.455 56.201 55.803 -0.095 0.000 0.870 125 Q CB -0.075 28.594 28.738 -0.115 0.000 0.945 125 Q HN 0.488 nan 8.270 nan 0.000 0.461 126 L N 0.203 121.339 121.223 -0.145 0.000 2.270 126 L HA -0.025 4.357 4.340 0.069 0.000 0.210 126 L C 2.435 179.102 176.870 -0.339 0.000 1.104 126 L CA 0.407 55.096 54.840 -0.253 0.000 0.804 126 L CB -0.226 41.458 42.059 -0.625 0.000 0.937 126 L HN 0.131 nan 8.230 nan 0.000 0.450 127 K N 0.728 121.014 120.400 -0.190 0.000 2.074 127 K HA -0.202 4.159 4.320 0.069 0.000 0.209 127 K C -0.518 176.003 176.600 -0.133 0.000 1.048 127 K CA 1.682 57.951 56.287 -0.029 0.000 0.926 127 K CB -0.729 31.825 32.500 0.090 0.000 0.713 127 K HN 0.189 nan 8.250 nan 0.000 0.444 128 P HA -0.163 nan 4.420 nan 0.000 0.216 128 P C 0.774 177.817 177.300 -0.429 0.000 1.150 128 P CA 1.383 64.231 63.100 -0.420 0.000 0.843 128 P CB -0.043 31.280 31.700 -0.629 0.000 0.787 129 F N -0.517 119.337 119.950 -0.161 0.000 2.259 129 F HA -0.047 4.521 4.527 0.068 0.000 0.298 129 F C 2.453 178.143 175.800 -0.183 0.000 1.088 129 F CA 0.894 58.783 58.000 -0.185 0.000 1.358 129 F CB -1.246 37.625 39.000 -0.216 0.000 1.040 129 F HN -0.073 nan 8.300 nan 0.000 0.505 130 E N 0.586 120.783 120.200 -0.004 0.000 2.031 130 E HA -0.160 4.231 4.350 0.069 0.000 0.193 130 E C 2.093 178.696 176.600 0.005 0.000 0.994 130 E CA 2.272 58.691 56.400 0.032 0.000 0.800 130 E CB -0.585 29.221 29.700 0.178 0.000 0.752 130 E HN 0.250 nan 8.360 nan 0.000 0.447 131 T N 1.047 115.589 114.554 -0.021 0.000 2.652 131 T HA -0.155 4.236 4.350 0.069 0.000 0.267 131 T C 1.924 176.591 174.700 -0.055 0.000 1.039 131 T CA 1.559 63.636 62.100 -0.038 0.000 1.153 131 T CB -0.413 68.419 68.868 -0.060 0.000 0.863 131 T HN 0.121 nan 8.240 nan 0.000 0.428 132 L N 0.131 121.308 121.223 -0.076 0.000 2.079 132 L HA -0.095 4.286 4.340 0.069 0.000 0.210 132 L C 2.465 179.295 176.870 -0.067 0.000 1.081 132 L CA 0.662 55.462 54.840 -0.067 0.000 0.752 132 L CB -0.545 41.478 42.059 -0.059 0.000 0.896 132 L HN 0.191 nan 8.230 nan 0.000 0.433 133 L N -0.646 120.526 121.223 -0.085 0.000 2.056 133 L HA -0.169 4.212 4.340 0.069 0.000 0.207 133 L C 2.701 179.534 176.870 -0.062 0.000 1.078 133 L CA 1.585 56.361 54.840 -0.107 0.000 0.749 133 L CB -0.807 41.163 42.059 -0.147 0.000 0.901 133 L HN 0.117 nan 8.230 nan 0.000 0.433 134 S N -0.277 115.399 115.700 -0.040 0.000 2.380 134 S HA -0.277 4.235 4.470 0.069 0.000 0.229 134 S C 1.656 176.240 174.600 -0.026 0.000 1.043 134 S CA 1.740 59.925 58.200 -0.025 0.000 1.038 134 S CB -0.367 62.824 63.200 -0.016 0.000 0.872 134 S HN 0.723 nan 8.310 nan 0.000 0.456 135 Q N 0.722 120.504 119.800 -0.030 0.000 2.444 135 Q HA 0.105 4.486 4.340 0.069 0.000 0.206 135 Q C 0.038 176.024 176.000 -0.023 0.000 0.948 135 Q CA 0.370 56.157 55.803 -0.025 0.000 0.946 135 Q CB -0.363 28.360 28.738 -0.026 0.000 1.027 135 Q HN 0.314 nan 8.270 nan 0.000 0.513 136 N N 1.458 120.141 118.700 -0.028 0.000 2.558 136 N HA 0.075 4.856 4.740 0.069 0.000 0.242 136 N C -1.058 174.440 175.510 -0.020 0.000 0.979 136 N CA -0.165 52.874 53.050 -0.019 0.000 0.931 136 N CB 0.659 39.136 38.487 -0.018 0.000 1.122 136 N HN 0.157 nan 8.380 nan 0.000 0.508 137 Q N 2.450 122.242 119.800 -0.013 0.000 2.434 137 Q HA -0.198 4.183 4.340 0.069 0.000 0.299 137 Q C 0.707 176.693 176.000 -0.023 0.000 1.286 137 Q CA 0.941 56.734 55.803 -0.016 0.000 0.872 137 Q CB -1.699 27.030 28.738 -0.014 0.000 1.193 137 Q HN 1.004 nan 8.270 nan 0.000 0.466 138 G N -1.471 107.315 108.800 -0.022 0.000 2.321 138 G HA2 -0.150 3.851 3.960 0.069 0.000 0.287 138 G HA3 -0.150 3.851 3.960 0.069 0.000 0.287 138 G C 0.796 175.680 174.900 -0.027 0.000 1.018 138 G CA 0.832 45.919 45.100 -0.022 0.000 0.855 138 G HN 1.639 nan 8.290 nan 0.000 0.507 139 G N -1.227 107.551 108.800 -0.038 0.000 2.153 139 G HA2 -0.320 3.682 3.960 0.069 0.000 0.252 139 G HA3 -0.320 3.682 3.960 0.069 0.000 0.252 139 G C 0.915 175.788 174.900 -0.045 0.000 0.994 139 G CA 1.327 46.398 45.100 -0.048 0.000 0.698 139 G HN 0.903 nan 8.290 nan 0.000 0.521 140 K N -0.236 120.130 120.400 -0.056 0.000 2.393 140 K HA 0.148 4.509 4.320 0.069 0.000 0.193 140 K C 2.079 178.588 176.600 -0.151 0.000 1.026 140 K CA 1.240 57.482 56.287 -0.076 0.000 1.064 140 K CB 0.244 32.707 32.500 -0.062 0.000 0.833 140 K HN 0.641 nan 8.250 nan 0.000 0.521 141 T N -1.863 112.579 114.554 -0.187 0.000 1.944 141 T HA 0.318 4.709 4.350 0.069 0.000 0.177 141 T C 0.197 174.580 174.700 -0.528 0.000 0.694 141 T CA -0.486 61.350 62.100 -0.441 0.000 1.337 141 T CB -0.060 68.652 68.868 -0.259 0.000 3.196 141 T HN -0.150 nan 8.240 nan 0.000 0.405 142 F N -0.652 119.331 119.950 0.054 0.000 2.631 142 F HA 0.658 5.229 4.527 0.072 0.000 0.350 142 F C 1.308 177.095 175.800 -0.021 0.000 1.080 142 F CA -1.442 56.613 58.000 0.091 0.000 1.026 142 F CB 0.690 39.701 39.000 0.018 0.000 1.347 142 F HN 0.224 nan 8.300 nan 0.000 0.501 143 I N 0.448 121.099 120.570 0.135 0.000 2.493 143 I HA -0.006 4.205 4.170 0.069 0.000 0.254 143 I C -0.104 176.002 176.117 -0.018 0.000 1.160 143 I CA 1.249 62.513 61.300 -0.060 0.000 1.445 143 I CB 0.022 37.953 38.000 -0.115 0.000 1.086 143 I HN 0.127 nan 8.210 nan 0.000 0.433 144 V N 0.497 120.424 119.914 0.021 0.000 2.668 144 V HA 0.697 4.858 4.120 0.069 0.000 0.304 144 V C 0.304 176.425 176.094 0.044 0.000 1.071 144 V CA -0.427 61.877 62.300 0.006 0.000 0.894 144 V CB 0.719 32.521 31.823 -0.035 0.000 1.008 144 V HN 0.516 nan 8.190 nan 0.000 0.425 145 G N 4.838 113.667 108.800 0.048 0.000 2.641 145 G HA2 -0.186 3.815 3.960 0.069 0.000 0.254 145 G HA3 -0.186 3.815 3.960 0.069 0.000 0.254 145 G C -0.223 174.760 174.900 0.138 0.000 1.315 145 G CA 0.468 45.607 45.100 0.065 0.000 0.907 145 G HN 1.252 nan 8.290 nan 0.000 0.572 146 D N -0.408 120.081 120.400 0.148 0.000 2.772 146 D HA 0.418 5.099 4.640 0.069 0.000 0.272 146 D C 0.538 177.028 176.300 0.317 0.000 1.314 146 D CA 0.321 54.478 54.000 0.262 0.000 0.835 146 D CB 0.197 41.088 40.800 0.151 0.000 1.080 146 D HN 0.943 nan 8.370 nan 0.000 0.482 147 Q N -0.663 119.209 119.800 0.121 0.000 2.345 147 Q HA 0.412 4.793 4.340 0.069 0.000 0.275 147 Q C -0.864 174.661 176.000 -0.791 0.000 1.063 147 Q CA -1.126 54.537 55.803 -0.234 0.000 0.819 147 Q CB 1.878 30.549 28.738 -0.113 0.000 1.356 147 Q HN 0.191 nan 8.270 nan 0.000 0.418 148 I N 2.316 122.066 120.570 -1.368 0.000 2.892 148 I HA 0.139 4.350 4.170 0.069 0.000 0.287 148 I C -0.324 175.503 176.117 -0.485 0.000 1.205 148 I CA 0.544 61.117 61.300 -1.211 0.000 1.409 148 I CB 0.736 38.156 38.000 -0.967 0.000 1.367 148 I HN 0.971 nan 8.210 nan 0.000 0.597 149 S N 4.889 120.373 115.700 -0.359 0.000 2.704 149 S HA 0.359 4.870 4.470 0.069 0.000 0.296 149 S C 0.463 174.980 174.600 -0.139 0.000 1.138 149 S CA -0.638 57.425 58.200 -0.227 0.000 0.875 149 S CB 1.105 64.109 63.200 -0.326 0.000 1.151 149 S HN 0.643 nan 8.310 nan 0.000 0.500 150 F N -0.042 119.852 119.950 -0.093 0.000 2.293 150 F HA 0.284 4.857 4.527 0.077 0.000 0.300 150 F C 2.131 177.920 175.800 -0.017 0.000 1.086 150 F CA 0.670 58.664 58.000 -0.010 0.000 1.375 150 F CB -0.988 37.898 39.000 -0.191 0.000 1.045 150 F HN 0.627 nan 8.300 nan 0.000 0.516 151 A N 0.414 122.846 122.820 -0.646 0.000 2.066 151 A HA -0.106 4.255 4.320 0.069 0.000 0.218 151 A C 1.962 179.439 177.584 -0.179 0.000 1.157 151 A CA 1.425 53.218 52.037 -0.407 0.000 0.670 151 A CB -0.851 17.823 19.000 -0.543 0.000 0.804 151 A HN 0.425 nan 8.150 nan 0.000 0.453 152 D N -1.053 119.229 120.400 -0.196 0.000 2.144 152 D HA -0.146 4.535 4.640 0.069 0.000 0.199 152 D C 1.498 177.681 176.300 -0.196 0.000 0.984 152 D CA 1.373 55.293 54.000 -0.132 0.000 0.834 152 D CB -0.198 40.438 40.800 -0.274 0.000 0.955 152 D HN 0.614 nan 8.370 nan 0.000 0.465 153 Y N 0.852 121.119 120.300 -0.056 0.000 2.263 153 Y HA -0.106 4.487 4.550 0.071 0.000 0.292 153 Y C 2.274 178.144 175.900 -0.050 0.000 1.130 153 Y CA 0.721 58.784 58.100 -0.062 0.000 1.179 153 Y CB -0.454 37.956 38.460 -0.083 0.000 0.998 153 Y HN -0.066 nan 8.280 nan 0.000 0.532 154 N N 0.448 119.211 118.700 0.105 0.000 2.142 154 N HA -0.141 4.640 4.740 0.069 0.000 0.186 154 N C 1.806 177.301 175.510 -0.026 0.000 1.023 154 N CA 0.870 53.944 53.050 0.039 0.000 0.852 154 N CB -0.440 38.077 38.487 0.050 0.000 0.998 154 N HN 0.273 nan 8.380 nan 0.000 0.424 155 L N 0.527 121.713 121.223 -0.062 0.000 2.017 155 L HA -0.013 4.368 4.340 0.069 0.000 0.208 155 L C 2.118 178.951 176.870 -0.062 0.000 1.073 155 L CA 1.274 56.031 54.840 -0.139 0.000 0.745 155 L CB -1.228 40.759 42.059 -0.119 0.000 0.894 155 L HN 0.232 nan 8.230 nan 0.000 0.432 156 L N 0.049 121.261 121.223 -0.018 0.000 1.990 156 L HA -0.294 4.087 4.340 0.069 0.000 0.213 156 L C 2.248 179.111 176.870 -0.011 0.000 1.072 156 L CA 2.462 57.273 54.840 -0.047 0.000 0.755 156 L CB -1.028 40.966 42.059 -0.109 0.000 0.889 156 L HN 0.540 nan 8.230 nan 0.000 0.432 157 D N -1.290 119.120 120.400 0.016 0.000 2.123 157 D HA -0.251 4.430 4.640 0.069 0.000 0.196 157 D C 2.164 178.458 176.300 -0.010 0.000 0.992 157 D CA 1.401 55.421 54.000 0.033 0.000 0.833 157 D CB -0.162 40.666 40.800 0.048 0.000 0.954 157 D HN 0.324 nan 8.370 nan 0.000 0.455 158 L N -0.055 121.145 121.223 -0.039 0.000 2.131 158 L HA -0.046 4.335 4.340 0.069 0.000 0.210 158 L C 2.011 178.917 176.870 0.061 0.000 1.092 158 L CA 1.329 56.150 54.840 -0.031 0.000 0.759 158 L CB -0.213 41.794 42.059 -0.086 0.000 0.903 158 L HN 0.190 nan 8.230 nan 0.000 0.435 159 L N -1.546 119.678 121.223 0.002 0.000 2.109 159 L HA -0.168 4.214 4.340 0.069 0.000 0.207 159 L C 2.387 179.300 176.870 0.071 0.000 1.086 159 L CA 0.836 55.698 54.840 0.036 0.000 0.760 159 L CB -0.497 41.566 42.059 0.006 0.000 0.910 159 L HN 0.271 nan 8.230 nan 0.000 0.437 160 L N 0.203 121.453 121.223 0.045 0.000 2.083 160 L HA -0.200 4.182 4.340 0.069 0.000 0.209 160 L C 2.516 179.412 176.870 0.044 0.000 1.083 160 L CA 1.371 56.245 54.840 0.056 0.000 0.752 160 L CB -0.498 41.607 42.059 0.077 0.000 0.899 160 L HN 0.347 nan 8.230 nan 0.000 0.433 161 I N -3.944 116.614 120.570 -0.020 0.000 2.617 161 I HA -0.161 4.050 4.170 0.069 0.000 0.256 161 I C 2.182 178.228 176.117 -0.119 0.000 1.167 161 I CA 1.210 62.442 61.300 -0.113 0.000 1.469 161 I CB -0.596 37.198 38.000 -0.343 0.000 1.098 161 I HN 0.108 nan 8.210 nan 0.000 0.436 162 H N 1.022 120.091 119.070 -0.001 0.000 2.436 162 H HA 0.049 4.645 4.556 0.068 0.000 0.294 162 H C 2.012 177.407 175.328 0.111 0.000 1.048 162 H CA 1.120 57.229 56.048 0.102 0.000 1.353 162 H CB 0.130 29.953 29.762 0.101 0.000 1.414 162 H HN 0.260 nan 8.280 nan 0.000 0.536 163 E N 0.240 120.543 120.200 0.172 0.000 2.338 163 E HA -0.080 4.311 4.350 0.069 0.000 0.197 163 E C 1.935 178.600 176.600 0.108 0.000 1.007 163 E CA 0.352 56.832 56.400 0.133 0.000 0.849 163 E CB 0.204 29.966 29.700 0.103 0.000 0.774 163 E HN 0.300 nan 8.360 nan 0.000 0.506 164 V N 0.666 120.636 119.914 0.094 0.000 2.725 164 V HA -0.148 4.013 4.120 0.069 0.000 0.247 164 V C 2.226 178.382 176.094 0.102 0.000 1.058 164 V CA 0.697 63.046 62.300 0.082 0.000 1.080 164 V CB -0.152 31.708 31.823 0.062 0.000 0.713 164 V HN 0.165 nan 8.190 nan 0.000 0.465 165 L N 0.800 122.100 121.223 0.128 0.000 2.044 165 L HA 0.242 4.623 4.340 0.069 0.000 0.205 165 L C 1.254 178.216 176.870 0.154 0.000 1.075 165 L CA 2.094 57.029 54.840 0.158 0.000 0.747 165 L CB -0.291 41.884 42.059 0.192 0.000 0.903 165 L HN 0.203 nan 8.230 nan 0.000 0.435 166 A N -0.162 122.764 122.820 0.177 0.000 2.893 166 A HA 0.605 4.966 4.320 0.069 0.000 0.333 166 A C -2.571 175.096 177.584 0.139 0.000 1.152 166 A CA -1.239 50.894 52.037 0.160 0.000 0.782 166 A CB -0.256 18.870 19.000 0.210 0.000 1.108 166 A HN 0.095 nan 8.150 nan 0.000 0.469 167 P HA 0.242 nan 4.420 nan 0.000 0.262 167 P C 1.221 178.574 177.300 0.089 0.000 1.182 167 P CA 2.197 65.352 63.100 0.092 0.000 0.761 167 P CB 0.744 32.487 31.700 0.072 0.000 0.795 168 G N 2.662 111.517 108.800 0.090 0.000 2.176 168 G HA2 -0.375 3.627 3.960 0.069 0.000 0.253 168 G HA3 -0.375 3.627 3.960 0.069 0.000 0.253 168 G C 1.153 176.119 174.900 0.111 0.000 0.979 168 G CA 0.182 45.333 45.100 0.086 0.000 0.641 168 G HN 0.706 nan 8.290 nan 0.000 0.530 169 C N -0.162 119.219 119.300 0.136 0.000 2.413 169 C HA 0.370 4.871 4.460 0.069 0.000 0.292 169 C C 2.331 177.464 174.990 0.240 0.000 1.435 169 C CA 1.068 60.191 59.018 0.175 0.000 1.791 169 C CB -1.181 26.670 27.740 0.184 0.000 1.784 169 C HN 0.471 nan 8.230 nan 0.000 0.548 170 L N 0.728 122.077 121.223 0.210 0.000 2.611 170 L HA 0.128 4.509 4.340 0.069 0.000 0.229 170 L C 1.663 178.675 176.870 0.236 0.000 1.137 170 L CA 0.292 55.302 54.840 0.283 0.000 0.901 170 L CB -0.558 41.611 42.059 0.183 0.000 1.098 170 L HN 0.212 nan 8.230 nan 0.000 0.456 171 D N 1.386 121.870 120.400 0.141 0.000 2.218 171 D HA -0.126 4.556 4.640 0.069 0.000 0.204 171 D C 2.075 178.364 176.300 -0.018 0.000 0.976 171 D CA 1.211 55.246 54.000 0.058 0.000 0.853 171 D CB 0.288 41.110 40.800 0.036 0.000 0.939 171 D HN 0.294 nan 8.370 nan 0.000 0.481 172 A N -0.587 122.171 122.820 -0.103 0.000 2.238 172 A HA 0.073 4.434 4.320 0.069 0.000 0.208 172 A C 0.051 177.206 177.584 -0.715 0.000 1.177 172 A CA 0.075 51.857 52.037 -0.425 0.000 0.804 172 A CB -0.257 18.386 19.000 -0.595 0.000 0.823 172 A HN 0.053 nan 8.150 nan 0.000 0.482 173 F N -0.279 119.681 119.950 0.016 0.000 2.552 173 F HA 0.339 4.908 4.527 0.070 0.000 0.369 173 F C -1.816 173.995 175.800 0.018 0.000 1.112 173 F CA -2.244 55.766 58.000 0.016 0.000 1.129 173 F CB 1.721 40.737 39.000 0.025 0.000 1.360 173 F HN -0.024 nan 8.300 nan 0.000 0.473 174 P HA -0.124 nan 4.420 nan 0.000 0.217 174 P C 1.570 178.924 177.300 0.090 0.000 1.150 174 P CA 1.379 64.525 63.100 0.076 0.000 0.832 174 P CB 0.624 32.342 31.700 0.029 0.000 0.787 175 L N -1.741 119.541 121.223 0.098 0.000 2.179 175 L HA -0.075 4.306 4.340 0.069 0.000 0.208 175 L C 2.486 179.409 176.870 0.089 0.000 1.096 175 L CA 0.626 55.505 54.840 0.066 0.000 0.779 175 L CB -0.866 41.211 42.059 0.030 0.000 0.922 175 L HN -0.058 nan 8.230 nan 0.000 0.443 176 L N -0.413 120.880 121.223 0.117 0.000 2.044 176 L HA -0.110 4.271 4.340 0.069 0.000 0.205 176 L C 2.717 179.695 176.870 0.179 0.000 1.075 176 L CA 1.491 56.411 54.840 0.133 0.000 0.747 176 L CB -1.009 41.104 42.059 0.089 0.000 0.903 176 L HN 0.095 nan 8.230 nan 0.000 0.435 177 S N -0.194 115.598 115.700 0.154 0.000 2.369 177 S HA -0.280 4.232 4.470 0.069 0.000 0.225 177 S C 2.082 176.738 174.600 0.093 0.000 1.043 177 S CA 1.565 59.834 58.200 0.116 0.000 1.074 177 S CB -0.554 62.706 63.200 0.100 0.000 0.962 177 S HN 0.546 nan 8.310 nan 0.000 0.433 178 A N 0.130 123.003 122.820 0.087 0.000 1.972 178 A HA -0.111 4.250 4.320 0.069 0.000 0.219 178 A C 1.946 179.574 177.584 0.074 0.000 1.169 178 A CA 1.645 53.718 52.037 0.060 0.000 0.635 178 A CB -0.875 18.151 19.000 0.043 0.000 0.810 178 A HN 0.607 nan 8.150 nan 0.000 0.446 179 Y N 0.708 120.989 120.300 -0.032 0.000 2.114 179 Y HA -0.193 4.398 4.550 0.068 0.000 0.284 179 Y C 2.344 178.216 175.900 -0.048 0.000 1.143 179 Y CA 1.951 60.018 58.100 -0.056 0.000 1.135 179 Y CB -0.612 37.819 38.460 -0.048 0.000 0.980 179 Y HN 0.052 nan 8.280 nan 0.000 0.499 180 V N 0.251 120.132 119.914 -0.055 0.000 2.392 180 V HA -0.298 3.863 4.120 0.069 0.000 0.249 180 V C 2.542 178.563 176.094 -0.121 0.000 1.059 180 V CA 2.016 64.226 62.300 -0.150 0.000 1.051 180 V CB -1.533 30.281 31.823 -0.016 0.000 0.658 180 V HN 0.654 nan 8.190 nan 0.000 0.455 181 G N -0.789 107.977 108.800 -0.056 0.000 2.403 181 G HA2 -0.233 3.768 3.960 0.069 0.000 0.216 181 G HA3 -0.233 3.768 3.960 0.069 0.000 0.216 181 G C 1.693 176.550 174.900 -0.070 0.000 1.154 181 G CA 0.699 45.772 45.100 -0.045 0.000 0.784 181 G HN 0.436 nan 8.290 nan 0.000 0.538 182 R N -0.716 119.729 120.500 -0.091 0.000 2.073 182 R HA 0.014 4.395 4.340 0.069 0.000 0.234 182 R C 2.346 178.567 176.300 -0.131 0.000 1.134 182 R CA 0.996 57.033 56.100 -0.105 0.000 0.952 182 R CB -0.304 29.927 30.300 -0.114 0.000 0.850 182 R HN 0.283 nan 8.270 nan 0.000 0.433 183 L N 0.281 121.374 121.223 -0.216 0.000 2.044 183 L HA -0.026 4.356 4.340 0.069 0.000 0.205 183 L C 2.233 179.031 176.870 -0.120 0.000 1.075 183 L CA 1.646 56.359 54.840 -0.211 0.000 0.747 183 L CB -0.686 41.124 42.059 -0.415 0.000 0.903 183 L HN 0.095 nan 8.230 nan 0.000 0.435 184 S N -0.605 115.027 115.700 -0.114 0.000 2.465 184 S HA -0.126 4.386 4.470 0.069 0.000 0.241 184 S C 1.725 176.304 174.600 -0.036 0.000 1.000 184 S CA 0.987 59.149 58.200 -0.064 0.000 0.964 184 S CB -0.291 62.875 63.200 -0.056 0.000 0.763 184 S HN 0.484 nan 8.310 nan 0.000 0.512 185 A N 0.724 123.522 122.820 -0.036 0.000 2.345 185 A HA 0.274 4.635 4.320 0.069 0.000 0.225 185 A C 0.633 178.216 177.584 -0.002 0.000 1.243 185 A CA -0.361 51.666 52.037 -0.017 0.000 0.875 185 A CB 0.072 19.060 19.000 -0.020 0.000 0.929 185 A HN 0.290 nan 8.150 nan 0.000 0.502 186 R N 0.926 121.428 120.500 0.004 0.000 2.449 186 R HA 0.160 4.541 4.340 0.069 0.000 0.296 186 R C -1.604 174.719 176.300 0.038 0.000 1.047 186 R CA -1.399 54.718 56.100 0.029 0.000 1.018 186 R CB 0.477 30.807 30.300 0.049 0.000 0.962 186 R HN 0.147 nan 8.270 nan 0.000 0.428 187 P HA -0.242 nan 4.420 nan 0.000 0.216 187 P C 0.325 177.658 177.300 0.054 0.000 1.157 187 P CA 1.634 64.758 63.100 0.040 0.000 0.880 187 P CB 0.221 31.942 31.700 0.036 0.000 0.791 188 K N -1.414 119.024 120.400 0.064 0.000 2.167 188 K HA -0.045 4.316 4.320 0.069 0.000 0.203 188 K C 2.026 178.692 176.600 0.111 0.000 1.052 188 K CA 0.569 56.905 56.287 0.082 0.000 0.956 188 K CB -0.584 31.958 32.500 0.071 0.000 0.735 188 K HN 0.035 nan 8.250 nan 0.000 0.451 189 L N 1.792 123.074 121.223 0.097 0.000 2.131 189 L HA -0.075 4.307 4.340 0.069 0.000 0.206 189 L C 2.125 179.053 176.870 0.096 0.000 1.087 189 L CA 1.746 56.655 54.840 0.115 0.000 0.767 189 L CB -0.314 41.804 42.059 0.099 0.000 0.917 189 L HN -0.040 nan 8.230 nan 0.000 0.441 190 K N -0.564 119.867 120.400 0.053 0.000 2.026 190 K HA -0.163 4.198 4.320 0.069 0.000 0.208 190 K C 2.029 178.642 176.600 0.022 0.000 1.048 190 K CA 1.449 57.747 56.287 0.019 0.000 0.929 190 K CB -0.260 32.248 32.500 0.013 0.000 0.713 190 K HN 0.401 nan 8.250 nan 0.000 0.439 191 A N 0.681 123.533 122.820 0.053 0.000 1.883 191 A HA -0.197 4.164 4.320 0.069 0.000 0.217 191 A C 2.055 179.678 177.584 0.065 0.000 1.186 191 A CA 1.626 53.696 52.037 0.055 0.000 0.624 191 A CB -0.933 18.113 19.000 0.076 0.000 0.822 191 A HN 0.547 nan 8.150 nan 0.000 0.444 192 F N 0.397 120.338 119.950 -0.015 0.000 2.171 192 F HA -0.083 4.487 4.527 0.072 0.000 0.300 192 F C 1.797 177.536 175.800 -0.102 0.000 1.090 192 F CA 1.545 59.539 58.000 -0.011 0.000 1.293 192 F CB -0.166 38.845 39.000 0.018 0.000 1.013 192 F HN 0.127 nan 8.300 nan 0.000 0.486 193 L N -0.412 120.675 121.223 -0.226 0.000 2.376 193 L HA -0.037 4.344 4.340 0.069 0.000 0.219 193 L C 2.338 179.046 176.870 -0.270 0.000 1.133 193 L CA 0.830 55.352 54.840 -0.530 0.000 0.816 193 L CB -0.753 41.089 42.059 -0.361 0.000 0.933 193 L HN 0.237 nan 8.230 nan 0.000 0.449 194 A N -0.728 122.007 122.820 -0.143 0.000 2.275 194 A HA 0.088 4.449 4.320 0.069 0.000 0.212 194 A C 1.217 178.768 177.584 -0.055 0.000 1.201 194 A CA 0.192 52.194 52.037 -0.058 0.000 0.843 194 A CB -0.129 18.852 19.000 -0.032 0.000 0.873 194 A HN 0.366 nan 8.150 nan 0.000 0.492 195 S N -0.346 115.285 115.700 -0.115 0.000 2.601 195 S HA 0.394 4.906 4.470 0.069 0.000 0.271 195 S C -1.710 172.848 174.600 -0.070 0.000 1.305 195 S CA -1.012 57.131 58.200 -0.095 0.000 1.022 195 S CB 1.068 64.193 63.200 -0.125 0.000 0.940 195 S HN 0.050 nan 8.310 nan 0.000 0.525 196 P HA -0.121 nan 4.420 nan 0.000 0.218 196 P C 1.229 178.514 177.300 -0.025 0.000 1.148 196 P CA 1.177 64.263 63.100 -0.023 0.000 0.822 196 P CB 0.009 31.699 31.700 -0.017 0.000 0.784 197 E N -1.959 118.219 120.200 -0.036 0.000 2.204 197 E HA -0.225 4.166 4.350 0.069 0.000 0.195 197 E C 1.615 178.221 176.600 0.011 0.000 0.990 197 E CA 0.840 57.240 56.400 0.000 0.000 0.821 197 E CB -0.250 29.460 29.700 0.017 0.000 0.750 197 E HN 0.268 nan 8.360 nan 0.000 0.477 198 Y N -0.709 119.448 120.300 -0.238 0.000 2.351 198 Y HA 0.020 4.610 4.550 0.067 0.000 0.291 198 Y C 1.974 177.812 175.900 -0.105 0.000 1.153 198 Y CA 0.725 58.692 58.100 -0.221 0.000 1.193 198 Y CB -0.120 38.015 38.460 -0.542 0.000 1.187 198 Y HN -0.153 nan 8.280 nan 0.000 0.524 199 V N 1.553 121.506 119.914 0.066 0.000 2.392 199 V HA -0.294 3.867 4.120 0.069 0.000 0.249 199 V C 1.407 177.463 176.094 -0.062 0.000 1.059 199 V CA 2.127 64.434 62.300 0.011 0.000 1.051 199 V CB -0.711 31.149 31.823 0.062 0.000 0.658 199 V HN 0.449 nan 8.190 nan 0.000 0.455 200 N N -0.171 118.499 118.700 -0.049 0.000 2.521 200 N HA 0.069 4.850 4.740 0.069 0.000 0.188 200 N C -0.007 175.471 175.510 -0.053 0.000 1.146 200 N CA 0.306 53.331 53.050 -0.042 0.000 0.893 200 N CB -0.040 38.434 38.487 -0.022 0.000 0.975 200 N HN 0.277 nan 8.380 nan 0.000 0.451 201 L N 1.703 122.872 121.223 -0.090 0.000 2.309 201 L HA 0.454 4.835 4.340 0.069 0.000 0.282 201 L C -1.967 174.842 176.870 -0.102 0.000 1.036 201 L CA -2.308 52.486 54.840 -0.076 0.000 0.806 201 L CB 1.330 43.346 42.059 -0.072 0.000 1.220 201 L HN -0.079 nan 8.230 nan 0.000 0.429 202 P HA 0.193 nan 4.420 nan 0.000 0.272 202 P C 1.067 178.329 177.300 -0.063 0.000 1.240 202 P CA -0.134 62.924 63.100 -0.070 0.000 0.791 202 P CB 1.067 32.729 31.700 -0.063 0.000 0.978 203 I N -0.565 119.974 120.570 -0.052 0.000 2.193 203 I HA -0.090 4.121 4.170 0.069 0.000 0.240 203 I C 1.035 177.177 176.117 0.041 0.000 1.084 203 I CA 1.405 62.697 61.300 -0.015 0.000 1.365 203 I CB -0.262 37.742 38.000 0.007 0.000 1.064 203 I HN 0.349 nan 8.210 nan 0.000 0.410 204 N N 0.047 118.757 118.700 0.016 0.000 2.328 204 N HA 0.211 4.992 4.740 0.069 0.000 0.299 204 N C 0.613 176.107 175.510 -0.026 0.000 1.179 204 N CA -0.049 53.026 53.050 0.041 0.000 0.793 204 N CB 1.567 40.045 38.487 -0.014 0.000 1.366 204 N HN 0.024 nan 8.380 nan 0.000 0.493 205 G N 0.583 109.401 108.800 0.030 0.000 2.470 205 G HA2 -0.252 3.749 3.960 0.069 0.000 0.220 205 G HA3 -0.252 3.749 3.960 0.069 0.000 0.220 205 G C 0.911 175.761 174.900 -0.083 0.000 1.121 205 G CA 0.716 45.787 45.100 -0.048 0.000 0.766 205 G HN 0.680 nan 8.290 nan 0.000 0.553 206 N N -0.222 118.380 118.700 -0.164 0.000 2.270 206 N HA 0.200 4.981 4.740 0.069 0.000 0.198 206 N C 1.494 176.865 175.510 -0.232 0.000 1.117 206 N CA 0.435 53.355 53.050 -0.217 0.000 0.845 206 N CB -0.206 38.071 38.487 -0.351 0.000 0.980 206 N HN 0.365 nan 8.380 nan 0.000 0.486 207 G N 0.104 108.781 108.800 -0.204 0.000 2.175 207 G HA2 -0.365 3.637 3.960 0.069 0.000 0.265 207 G HA3 -0.365 3.637 3.960 0.069 0.000 0.265 207 G C -0.197 174.550 174.900 -0.256 0.000 0.979 207 G CA 0.650 45.638 45.100 -0.187 0.000 0.663 207 G HN 0.514 nan 8.290 nan 0.000 0.533 208 K N 0.415 120.585 120.400 -0.384 0.000 2.143 208 K HA 0.597 4.958 4.320 0.069 0.000 0.272 208 K C 0.638 176.969 176.600 -0.447 0.000 1.001 208 K CA -0.088 55.858 56.287 -0.569 0.000 0.915 208 K CB 0.738 32.684 32.500 -0.924 0.000 1.047 208 K HN 0.686 nan 8.250 nan 0.000 0.458 209 Q N 0.000 119.589 119.800 -0.352 0.000 2.315 209 Q HA 0.000 4.381 4.340 0.069 0.000 0.214 209 Q CA 0.000 55.740 55.803 -0.105 0.000 1.022 209 Q CB 0.000 28.715 28.738 -0.039 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481