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 3k89_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTESTLAFVF PGQGSQSLGM LAELSELHPQ IRETFAEASE GAGVDLWALS DATA SEQUENCE QGGPEEMLNR TEYTQPALLA AGVAVWRLWT AQRGQRPALL AGHSLGEYTA DATA SEQUENCE LVAAGVLSLH DGAHLVRLRG QFMQAAAPAG VGAMAAVLGA EDAVVLEVCA DATA SEQUENCE EAAGSQVVVP ANFNSPGQIV IGGDAAAVDR ALALLAERGV RKAVKLAVSV DATA SEQUENCE PSHTPLMRDA ANQLGEAMAG LSWHAPQIPV VQNVDARVHD GSAAIRQALV DATA SEQUENCE EQLYLPVQWT GCVQALASQG ITRIAECGPG KVLSGLIKRI DKSLDARPLA DATA SEQUENCE TPADYAGALD AWAH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 T N 1.960 116.515 114.554 0.000 0.000 2.829 2 T HA 0.463 4.784 4.350 -0.050 0.000 0.282 2 T C -0.799 173.908 174.700 0.011 0.000 0.990 2 T CA -0.044 62.067 62.100 0.018 0.000 1.028 2 T CB 1.125 70.007 68.868 0.023 0.000 0.951 2 T HN 0.342 nan 8.240 nan 0.000 0.460 3 E N 2.808 123.026 120.200 0.030 0.000 2.089 3 E HA 0.303 4.623 4.350 -0.050 0.000 0.284 3 E C 1.146 177.748 176.600 0.004 0.000 1.023 3 E CA -0.252 56.162 56.400 0.024 0.000 0.819 3 E CB 0.746 30.480 29.700 0.057 0.000 1.076 3 E HN 0.660 nan 8.360 nan 0.000 0.396 4 S N 1.907 117.603 115.700 -0.006 0.000 2.474 4 S HA -0.162 4.278 4.470 -0.050 0.000 0.235 4 S C 1.483 176.066 174.600 -0.029 0.000 0.997 4 S CA 1.286 59.478 58.200 -0.013 0.000 0.949 4 S CB -0.476 62.716 63.200 -0.013 0.000 0.766 4 S HN 0.560 nan 8.310 nan 0.000 0.517 5 T N -1.163 113.363 114.554 -0.046 0.000 3.086 5 T HA 0.404 4.724 4.350 -0.050 0.000 0.250 5 T C 0.096 174.718 174.700 -0.129 0.000 1.074 5 T CA -0.483 61.570 62.100 -0.078 0.000 0.988 5 T CB -0.227 68.591 68.868 -0.082 0.000 0.988 5 T HN 0.305 nan 8.240 nan 0.000 0.530 6 L N 2.070 123.225 121.223 -0.113 0.000 2.307 6 L HA 0.832 5.142 4.340 -0.050 0.000 0.284 6 L C -0.513 176.343 176.870 -0.025 0.000 1.023 6 L CA -0.924 53.826 54.840 -0.150 0.000 0.810 6 L CB 1.238 43.217 42.059 -0.134 0.000 1.231 6 L HN 0.244 nan 8.230 nan 0.000 0.423 7 A N 3.813 126.629 122.820 -0.006 0.000 2.384 7 A HA 0.819 5.109 4.320 -0.050 0.000 0.312 7 A C -1.488 176.248 177.584 0.253 0.000 1.113 7 A CA -0.432 51.667 52.037 0.103 0.000 0.779 7 A CB 0.892 19.914 19.000 0.036 0.000 1.307 7 A HN 0.523 nan 8.150 nan 0.000 0.436 8 F N 0.485 120.394 119.950 -0.069 0.000 2.469 8 F HA 0.574 5.083 4.527 -0.030 0.000 0.332 8 F C 0.301 175.955 175.800 -0.243 0.000 1.103 8 F CA -0.850 57.029 58.000 -0.201 0.000 0.979 8 F CB 2.297 41.183 39.000 -0.191 0.000 1.137 8 F HN 0.521 nan 8.300 nan 0.000 0.463 9 V N 0.598 120.357 119.914 -0.257 0.000 2.769 9 V HA 0.699 4.789 4.120 -0.050 0.000 0.312 9 V C -1.265 174.592 176.094 -0.393 0.000 1.061 9 V CA -1.052 61.204 62.300 -0.072 0.000 0.931 9 V CB 1.902 33.897 31.823 0.286 0.000 1.010 9 V HN 0.485 nan 8.190 nan 0.000 0.433 10 F N 3.941 123.974 119.950 0.138 0.000 2.507 10 F HA 0.757 5.262 4.527 -0.038 0.000 0.325 10 F C -2.200 173.610 175.800 0.015 0.000 1.116 10 F CA -2.347 55.699 58.000 0.077 0.000 0.930 10 F CB 2.396 41.441 39.000 0.076 0.000 1.146 10 F HN 0.404 nan 8.300 nan 0.000 0.447 11 P HA 0.393 nan 4.420 nan 0.000 0.276 11 P C -0.402 176.923 177.300 0.043 0.000 1.252 11 P CA -0.101 63.005 63.100 0.010 0.000 0.802 11 P CB 1.712 33.408 31.700 -0.007 0.000 1.035 12 G N -0.307 108.475 108.800 -0.031 0.000 3.222 12 G HA2 0.352 4.282 3.960 -0.050 0.000 0.263 12 G HA3 0.352 4.282 3.960 -0.050 0.000 0.263 12 G C -0.799 174.087 174.900 -0.024 0.000 1.312 12 G CA -0.562 44.548 45.100 0.016 0.000 0.934 12 G HN 0.473 nan 8.290 nan 0.000 0.577 13 Q N -0.402 119.399 119.800 0.003 0.000 2.398 13 Q HA 0.366 4.676 4.340 -0.050 0.000 0.329 13 Q C 1.209 177.179 176.000 -0.049 0.000 1.079 13 Q CA 2.428 58.225 55.803 -0.009 0.000 1.041 13 Q CB 0.165 28.911 28.738 0.013 0.000 1.084 13 Q HN 1.775 nan 8.270 nan 0.000 0.386 14 G N 2.011 110.788 108.800 -0.039 0.000 2.278 14 G HA2 -0.228 3.702 3.960 -0.050 0.000 0.210 14 G HA3 -0.228 3.702 3.960 -0.050 0.000 0.210 14 G C 0.908 175.777 174.900 -0.051 0.000 1.000 14 G CA 0.225 45.293 45.100 -0.054 0.000 0.635 14 G HN 0.574 nan 8.290 nan 0.000 0.495 15 S N 1.576 117.247 115.700 -0.048 0.000 2.558 15 S HA 0.147 4.587 4.470 -0.050 0.000 0.217 15 S C 1.255 175.856 174.600 0.002 0.000 0.975 15 S CA 0.831 59.013 58.200 -0.031 0.000 0.912 15 S CB 0.066 63.245 63.200 -0.034 0.000 0.776 15 S HN 0.885 nan 8.310 nan 0.000 0.526 16 Q N 2.291 122.096 119.800 0.009 0.000 2.417 16 Q HA 0.383 4.693 4.340 -0.050 0.000 0.241 16 Q C -0.420 175.584 176.000 0.006 0.000 1.008 16 Q CA 0.022 55.840 55.803 0.024 0.000 0.901 16 Q CB 0.700 29.456 28.738 0.031 0.000 1.259 16 Q HN 0.225 nan 8.270 nan 0.000 0.489 17 S N 0.761 116.461 115.700 0.000 0.000 2.547 17 S HA 0.438 4.878 4.470 -0.050 0.000 0.270 17 S C -0.396 174.175 174.600 -0.048 0.000 1.150 17 S CA -1.052 57.135 58.200 -0.021 0.000 0.850 17 S CB 0.655 63.845 63.200 -0.017 0.000 1.118 17 S HN 0.589 nan 8.310 nan 0.000 0.461 18 L N 2.207 123.391 121.223 -0.064 0.000 2.559 18 L HA 0.408 4.718 4.340 -0.050 0.000 0.274 18 L C 1.546 178.344 176.870 -0.120 0.000 1.205 18 L CA 1.459 56.237 54.840 -0.104 0.000 0.907 18 L CB -0.001 42.004 42.059 -0.090 0.000 1.153 18 L HN 1.389 nan 8.230 nan 0.000 0.490 19 G N 3.159 111.842 108.800 -0.195 0.000 2.143 19 G HA2 -0.305 3.625 3.960 -0.050 0.000 0.249 19 G HA3 -0.305 3.625 3.960 -0.050 0.000 0.249 19 G C 0.292 175.104 174.900 -0.147 0.000 0.981 19 G CA 0.228 45.205 45.100 -0.204 0.000 0.665 19 G HN 0.679 nan 8.290 nan 0.000 0.528 20 M N -0.712 118.818 119.600 -0.117 0.000 2.251 20 M HA 0.545 4.995 4.480 -0.050 0.000 0.343 20 M C 1.482 177.805 176.300 0.039 0.000 1.245 20 M CA 0.815 56.108 55.300 -0.012 0.000 1.061 20 M CB 0.184 32.812 32.600 0.046 0.000 1.723 20 M HN 0.612 nan 8.290 nan 0.000 0.449 21 L N 0.182 121.483 121.223 0.130 0.000 4.884 21 L HA -0.339 3.972 4.340 -0.050 0.000 0.430 21 L C 1.767 178.807 176.870 0.284 0.000 1.087 21 L CA 0.523 55.503 54.840 0.234 0.000 1.033 21 L CB -2.192 40.094 42.059 0.379 0.000 2.030 21 L HN 1.070 nan 8.230 nan 0.000 0.762 22 A N 0.222 123.140 122.820 0.163 0.000 1.908 22 A HA -0.209 4.082 4.320 -0.050 0.000 0.218 22 A C 2.036 179.718 177.584 0.163 0.000 1.181 22 A CA 2.154 54.300 52.037 0.181 0.000 0.627 22 A CB -0.229 18.788 19.000 0.029 0.000 0.818 22 A HN 0.674 nan 8.150 nan 0.000 0.445 23 E N -0.407 119.857 120.200 0.107 0.000 2.107 23 E HA -0.025 4.296 4.350 -0.050 0.000 0.191 23 E C 1.948 178.593 176.600 0.076 0.000 0.982 23 E CA 0.740 57.185 56.400 0.074 0.000 0.809 23 E CB -0.213 29.521 29.700 0.057 0.000 0.756 23 E HN 0.593 nan 8.360 nan 0.000 0.459 24 L N 0.629 121.916 121.223 0.106 0.000 2.083 24 L HA -0.186 4.124 4.340 -0.050 0.000 0.209 24 L C 2.639 179.577 176.870 0.114 0.000 1.083 24 L CA 0.905 55.817 54.840 0.119 0.000 0.752 24 L CB -0.330 41.792 42.059 0.105 0.000 0.899 24 L HN 0.144 nan 8.230 nan 0.000 0.433 25 S N -0.262 115.501 115.700 0.106 0.000 2.382 25 S HA -0.223 4.217 4.470 -0.050 0.000 0.228 25 S C 1.812 176.401 174.600 -0.018 0.000 1.027 25 S CA 1.437 59.642 58.200 0.008 0.000 0.991 25 S CB -0.143 63.041 63.200 -0.026 0.000 0.823 25 S HN 0.434 nan 8.310 nan 0.000 0.469 26 E N 0.256 120.465 120.200 0.014 0.000 2.160 26 E HA -0.112 4.208 4.350 -0.050 0.000 0.195 26 E C 1.874 178.415 176.600 -0.098 0.000 0.991 26 E CA 1.277 57.663 56.400 -0.023 0.000 0.810 26 E CB -0.186 29.514 29.700 -0.001 0.000 0.742 26 E HN 0.546 nan 8.360 nan 0.000 0.466 27 L N -0.235 120.884 121.223 -0.173 0.000 2.375 27 L HA 0.026 4.336 4.340 -0.050 0.000 0.215 27 L C 0.545 177.022 176.870 -0.655 0.000 1.108 27 L CA 0.430 55.013 54.840 -0.430 0.000 0.830 27 L CB 0.104 41.828 42.059 -0.559 0.000 0.959 27 L HN 0.101 nan 8.230 nan 0.000 0.457 28 H N -1.054 117.982 119.070 -0.057 0.000 3.177 28 H HA 0.211 4.735 4.556 -0.053 0.000 0.314 28 H C -1.967 173.312 175.328 -0.082 0.000 1.059 28 H CA -1.625 54.384 56.048 -0.065 0.000 1.515 28 H CB 1.579 31.293 29.762 -0.080 0.000 1.672 28 H HN -0.198 nan 8.280 nan 0.000 0.514 29 P HA -0.190 nan 4.420 nan 0.000 0.219 29 P C 1.816 179.093 177.300 -0.039 0.000 1.146 29 P CA 0.960 64.037 63.100 -0.038 0.000 0.808 29 P CB 0.552 32.235 31.700 -0.028 0.000 0.779 30 Q N 0.248 120.052 119.800 0.007 0.000 2.197 30 Q HA -0.190 4.120 4.340 -0.050 0.000 0.207 30 Q C 1.895 177.893 176.000 -0.003 0.000 0.984 30 Q CA 1.535 57.341 55.803 0.005 0.000 0.869 30 Q CB -0.710 28.038 28.738 0.017 0.000 0.906 30 Q HN 0.276 nan 8.270 nan 0.000 0.426 31 I N 0.176 120.732 120.570 -0.022 0.000 2.099 31 I HA -0.311 3.829 4.170 -0.050 0.000 0.239 31 I C 2.651 178.707 176.117 -0.102 0.000 1.066 31 I CA 1.546 62.835 61.300 -0.019 0.000 1.324 31 I CB -0.326 37.646 38.000 -0.048 0.000 1.037 31 I HN 0.163 nan 8.210 nan 0.000 0.401 32 R N 0.515 120.774 120.500 -0.402 0.000 2.148 32 R HA -0.143 4.167 4.340 -0.050 0.000 0.227 32 R C 2.140 178.350 176.300 -0.150 0.000 1.103 32 R CA 1.083 56.856 56.100 -0.544 0.000 0.983 32 R CB -0.170 29.686 30.300 -0.740 0.000 0.874 32 R HN 0.473 nan 8.270 nan 0.000 0.451 33 E N -0.514 119.638 120.200 -0.079 0.000 2.077 33 E HA -0.138 4.182 4.350 -0.050 0.000 0.193 33 E C 1.785 178.411 176.600 0.043 0.000 0.989 33 E CA 1.594 57.988 56.400 -0.010 0.000 0.800 33 E CB 0.012 29.707 29.700 -0.009 0.000 0.746 33 E HN 0.242 nan 8.360 nan 0.000 0.452 34 T N 0.632 115.225 114.554 0.064 0.000 2.746 34 T HA -0.131 4.190 4.350 -0.050 0.000 0.267 34 T C 1.470 176.208 174.700 0.064 0.000 1.039 34 T CA 0.985 63.124 62.100 0.064 0.000 1.142 34 T CB -0.330 68.578 68.868 0.068 0.000 0.866 34 T HN 0.077 nan 8.240 nan 0.000 0.444 35 F N 1.631 121.586 119.950 0.009 0.000 2.171 35 F HA -0.005 4.490 4.527 -0.053 0.000 0.300 35 F C 2.600 178.440 175.800 0.068 0.000 1.090 35 F CA 0.848 58.894 58.000 0.078 0.000 1.293 35 F CB -0.693 38.402 39.000 0.160 0.000 1.013 35 F HN 0.127 nan 8.300 nan 0.000 0.486 36 A N -0.493 122.450 122.820 0.205 0.000 1.902 36 A HA -0.240 4.050 4.320 -0.050 0.000 0.217 36 A C 2.175 179.818 177.584 0.099 0.000 1.181 36 A CA 1.843 53.960 52.037 0.133 0.000 0.623 36 A CB -0.845 18.202 19.000 0.080 0.000 0.818 36 A HN 0.448 nan 8.150 nan 0.000 0.443 37 E N -0.131 120.116 120.200 0.079 0.000 2.051 37 E HA -0.120 4.200 4.350 -0.050 0.000 0.192 37 E C 2.140 178.771 176.600 0.052 0.000 0.991 37 E CA 1.050 57.492 56.400 0.071 0.000 0.799 37 E CB -0.265 29.469 29.700 0.057 0.000 0.748 37 E HN 0.522 nan 8.360 nan 0.000 0.449 38 A N 0.440 123.268 122.820 0.013 0.000 1.902 38 A HA -0.153 4.138 4.320 -0.050 0.000 0.217 38 A C 2.364 179.935 177.584 -0.021 0.000 1.181 38 A CA 1.759 53.773 52.037 -0.038 0.000 0.623 38 A CB -0.553 18.379 19.000 -0.112 0.000 0.818 38 A HN 0.277 nan 8.150 nan 0.000 0.443 39 S N -0.214 115.516 115.700 0.049 0.000 2.382 39 S HA -0.133 4.308 4.470 -0.050 0.000 0.228 39 S C 1.881 176.499 174.600 0.030 0.000 1.027 39 S CA 1.262 59.505 58.200 0.072 0.000 0.991 39 S CB -0.280 63.000 63.200 0.133 0.000 0.823 39 S HN 0.571 nan 8.310 nan 0.000 0.469 40 E N 0.978 121.197 120.200 0.032 0.000 2.118 40 E HA -0.102 4.218 4.350 -0.050 0.000 0.195 40 E C 2.276 178.804 176.600 -0.121 0.000 0.992 40 E CA 1.231 57.651 56.400 0.034 0.000 0.804 40 E CB -0.812 28.969 29.700 0.135 0.000 0.741 40 E HN 0.566 nan 8.360 nan 0.000 0.458 41 G N 0.730 109.309 108.800 -0.368 0.000 2.394 41 G HA2 -0.107 3.823 3.960 -0.050 0.000 0.215 41 G HA3 -0.107 3.823 3.960 -0.050 0.000 0.215 41 G C 1.688 176.452 174.900 -0.228 0.000 1.165 41 G CA 0.920 45.584 45.100 -0.727 0.000 0.784 41 G HN 0.386 nan 8.290 nan 0.000 0.535 42 A N -0.293 122.462 122.820 -0.107 0.000 2.016 42 A HA 0.411 4.701 4.320 -0.050 0.000 0.217 42 A C 2.189 179.787 177.584 0.022 0.000 1.162 42 A CA 1.622 53.643 52.037 -0.025 0.000 0.662 42 A CB -0.516 18.483 19.000 -0.003 0.000 0.812 42 A HN 1.635 nan 8.150 nan 0.000 0.450 43 G N -2.194 106.621 108.800 0.024 0.000 2.143 43 G HA2 -0.048 3.882 3.960 -0.050 0.000 0.249 43 G HA3 -0.048 3.882 3.960 -0.050 0.000 0.249 43 G C 0.159 175.106 174.900 0.078 0.000 0.981 43 G CA 0.527 45.657 45.100 0.050 0.000 0.665 43 G HN 1.657 nan 8.290 nan 0.000 0.528 44 V N -0.290 119.679 119.914 0.092 0.000 3.012 44 V HA 0.642 4.732 4.120 -0.050 0.000 0.307 44 V C -1.151 175.005 176.094 0.104 0.000 1.166 44 V CA -0.592 61.770 62.300 0.104 0.000 0.974 44 V CB 2.069 33.995 31.823 0.171 0.000 1.040 44 V HN 0.205 nan 8.190 nan 0.000 0.428 45 D N 4.752 125.206 120.400 0.090 0.000 2.367 45 D HA 0.172 4.782 4.640 -0.050 0.000 0.255 45 D C 1.116 177.509 176.300 0.156 0.000 1.300 45 D CA 0.263 54.337 54.000 0.124 0.000 0.959 45 D CB 0.759 41.617 40.800 0.095 0.000 1.064 45 D HN 0.576 nan 8.370 nan 0.000 0.509 46 L N 3.207 124.580 121.223 0.250 0.000 2.156 46 L HA -0.037 4.273 4.340 -0.050 0.000 0.208 46 L C 2.310 179.409 176.870 0.382 0.000 1.095 46 L CA 0.465 55.505 54.840 0.333 0.000 0.770 46 L CB -0.194 42.115 42.059 0.416 0.000 0.914 46 L HN 0.537 nan 8.230 nan 0.000 0.439 47 W N 1.137 122.532 121.300 0.158 0.000 2.379 47 W HA -0.184 4.444 4.660 -0.055 0.000 0.307 47 W C 2.442 178.891 176.519 -0.117 0.000 1.200 47 W CA 1.421 58.661 57.345 -0.176 0.000 1.297 47 W CB 0.071 29.396 29.460 -0.226 0.000 1.140 47 W HN 0.170 nan 8.180 nan 0.000 0.507 48 A N 0.883 123.707 122.820 0.007 0.000 1.908 48 A HA -0.253 4.037 4.320 -0.050 0.000 0.218 48 A C 1.915 179.401 177.584 -0.163 0.000 1.181 48 A CA 1.832 53.811 52.037 -0.096 0.000 0.627 48 A CB -1.229 17.770 19.000 -0.001 0.000 0.818 48 A HN 0.339 nan 8.150 nan 0.000 0.445 49 L N 0.832 121.993 121.223 -0.103 0.000 2.017 49 L HA -0.143 4.167 4.340 -0.050 0.000 0.208 49 L C 2.755 179.531 176.870 -0.157 0.000 1.073 49 L CA 2.923 57.693 54.840 -0.116 0.000 0.745 49 L CB -0.705 41.311 42.059 -0.072 0.000 0.894 49 L HN 0.505 nan 8.230 nan 0.000 0.432 50 S N -1.964 113.621 115.700 -0.191 0.000 2.428 50 S HA -0.136 4.304 4.470 -0.050 0.000 0.230 50 S C 1.776 176.133 174.600 -0.405 0.000 1.014 50 S CA 0.723 58.779 58.200 -0.241 0.000 0.957 50 S CB -0.359 62.734 63.200 -0.178 0.000 0.784 50 S HN 0.575 nan 8.310 nan 0.000 0.499 51 Q N 0.753 120.207 119.800 -0.576 0.000 2.259 51 Q HA 0.282 4.592 4.340 -0.050 0.000 0.201 51 Q C 2.162 177.976 176.000 -0.310 0.000 0.938 51 Q CA 1.479 56.948 55.803 -0.556 0.000 0.872 51 Q CB -0.752 27.509 28.738 -0.795 0.000 0.971 51 Q HN 0.675 nan 8.270 nan 0.000 0.494 52 G N -0.645 108.004 108.800 -0.253 0.000 2.944 52 G HA2 0.423 4.353 3.960 -0.050 0.000 0.220 52 G HA3 0.423 4.353 3.960 -0.050 0.000 0.220 52 G C 0.604 175.426 174.900 -0.130 0.000 1.100 52 G CA 0.444 45.447 45.100 -0.162 0.000 0.780 52 G HN 0.545 nan 8.290 nan 0.000 0.539 53 G N 0.590 109.307 108.800 -0.140 0.000 2.615 53 G HA2 -0.082 3.848 3.960 -0.050 0.000 0.218 53 G HA3 -0.082 3.848 3.960 -0.050 0.000 0.218 53 G C -2.603 172.228 174.900 -0.115 0.000 1.339 53 G CA -0.366 44.666 45.100 -0.114 0.000 0.884 53 G HN 0.362 nan 8.290 nan 0.000 0.559 54 P HA 0.243 nan 4.420 nan 0.000 0.271 54 P C 0.590 177.840 177.300 -0.083 0.000 1.216 54 P CA 0.180 63.227 63.100 -0.088 0.000 0.771 54 P CB 1.366 33.017 31.700 -0.082 0.000 0.864 55 E N 1.848 122.009 120.200 -0.065 0.000 2.160 55 E HA -0.242 4.079 4.350 -0.050 0.000 0.195 55 E C 1.642 178.220 176.600 -0.036 0.000 0.991 55 E CA 1.087 57.456 56.400 -0.052 0.000 0.810 55 E CB 0.064 29.737 29.700 -0.044 0.000 0.742 55 E HN 0.540 nan 8.360 nan 0.000 0.466 56 E N -0.201 119.978 120.200 -0.035 0.000 2.085 56 E HA -0.224 4.096 4.350 -0.050 0.000 0.194 56 E C 2.012 178.607 176.600 -0.008 0.000 0.994 56 E CA 1.385 57.774 56.400 -0.019 0.000 0.801 56 E CB 0.033 29.721 29.700 -0.019 0.000 0.743 56 E HN 0.336 nan 8.360 nan 0.000 0.453 57 M N -0.173 119.398 119.600 -0.049 0.000 2.156 57 M HA -0.111 4.340 4.480 -0.050 0.000 0.264 57 M C 2.323 178.623 176.300 -0.001 0.000 1.067 57 M CA 0.587 55.842 55.300 -0.075 0.000 1.131 57 M CB -0.118 32.297 32.600 -0.309 0.000 1.368 57 M HN 0.194 nan 8.290 nan 0.000 0.416 58 L N 1.174 122.376 121.223 -0.034 0.000 2.081 58 L HA -0.210 4.100 4.340 -0.050 0.000 0.212 58 L C 1.632 178.535 176.870 0.054 0.000 1.080 58 L CA 1.875 56.724 54.840 0.015 0.000 0.754 58 L CB -0.700 41.345 42.059 -0.023 0.000 0.893 58 L HN 0.272 nan 8.230 nan 0.000 0.433 59 N N -0.401 118.321 118.700 0.037 0.000 2.467 59 N HA -0.017 4.693 4.740 -0.050 0.000 0.184 59 N C 0.403 175.944 175.510 0.051 0.000 1.106 59 N CA 0.240 53.311 53.050 0.034 0.000 0.892 59 N CB -0.241 38.255 38.487 0.013 0.000 0.969 59 N HN 0.273 nan 8.380 nan 0.000 0.454 60 R N 0.602 121.161 120.500 0.098 0.000 2.347 60 R HA 0.077 4.388 4.340 -0.050 0.000 0.304 60 R C 1.431 177.767 176.300 0.060 0.000 1.072 60 R CA 0.140 56.301 56.100 0.100 0.000 0.980 60 R CB 0.477 30.895 30.300 0.196 0.000 0.986 60 R HN -0.144 nan 8.270 nan 0.000 0.448 61 T N 2.515 117.062 114.554 -0.012 0.000 2.803 61 T HA -0.212 4.108 4.350 -0.050 0.000 0.269 61 T C 1.278 175.897 174.700 -0.134 0.000 1.052 61 T CA 2.011 64.079 62.100 -0.053 0.000 1.136 61 T CB -0.065 68.769 68.868 -0.055 0.000 0.864 61 T HN 0.801 nan 8.240 nan 0.000 0.467 62 E N -1.084 118.969 120.200 -0.244 0.000 2.204 62 E HA -0.170 4.150 4.350 -0.050 0.000 0.195 62 E C 1.502 177.803 176.600 -0.499 0.000 0.990 62 E CA 1.314 57.456 56.400 -0.430 0.000 0.821 62 E CB -0.411 28.939 29.700 -0.584 0.000 0.750 62 E HN 0.647 nan 8.360 nan 0.000 0.477 63 Y N 1.181 121.447 120.300 -0.056 0.000 2.396 63 Y HA 0.112 4.631 4.550 -0.051 0.000 0.292 63 Y C 2.634 178.520 175.900 -0.024 0.000 1.128 63 Y CA 1.059 59.138 58.100 -0.036 0.000 1.194 63 Y CB -0.406 38.041 38.460 -0.021 0.000 1.124 63 Y HN 0.003 nan 8.280 nan 0.000 0.543 64 T N 0.274 114.892 114.554 0.106 0.000 2.720 64 T HA -0.239 4.081 4.350 -0.050 0.000 0.268 64 T C 1.734 176.451 174.700 0.028 0.000 1.037 64 T CA 1.778 63.917 62.100 0.064 0.000 1.144 64 T CB -0.311 68.578 68.868 0.035 0.000 0.864 64 T HN 0.390 nan 8.240 nan 0.000 0.444 65 Q N 0.429 120.213 119.800 -0.027 0.000 1.993 65 Q HA -0.065 4.245 4.340 -0.050 0.000 0.202 65 Q C -0.329 175.634 176.000 -0.062 0.000 0.984 65 Q CA 1.488 57.253 55.803 -0.064 0.000 0.837 65 Q CB -1.037 27.618 28.738 -0.138 0.000 0.902 65 Q HN 0.460 nan 8.270 nan 0.000 0.423 66 P HA -0.119 nan 4.420 nan 0.000 0.218 66 P C 0.807 178.096 177.300 -0.020 0.000 1.149 66 P CA 1.701 64.765 63.100 -0.059 0.000 0.817 66 P CB -0.005 31.666 31.700 -0.049 0.000 0.785 67 A N 0.349 123.201 122.820 0.054 0.000 1.902 67 A HA -0.127 4.163 4.320 -0.050 0.000 0.217 67 A C 2.407 180.046 177.584 0.092 0.000 1.181 67 A CA 1.354 53.470 52.037 0.131 0.000 0.623 67 A CB -1.590 17.521 19.000 0.185 0.000 0.818 67 A HN 0.133 nan 8.150 nan 0.000 0.443 68 L N -1.090 120.172 121.223 0.065 0.000 2.156 68 L HA -0.076 4.234 4.340 -0.050 0.000 0.208 68 L C 2.549 179.438 176.870 0.032 0.000 1.095 68 L CA 0.869 55.751 54.840 0.070 0.000 0.770 68 L CB -0.349 41.748 42.059 0.062 0.000 0.914 68 L HN 0.493 nan 8.230 nan 0.000 0.439 69 L N -0.120 121.090 121.223 -0.022 0.000 2.017 69 L HA -0.192 4.119 4.340 -0.050 0.000 0.208 69 L C 2.746 179.543 176.870 -0.121 0.000 1.073 69 L CA 1.628 56.433 54.840 -0.058 0.000 0.745 69 L CB -0.308 41.705 42.059 -0.077 0.000 0.894 69 L HN 0.186 nan 8.230 nan 0.000 0.432 70 A N -0.231 122.444 122.820 -0.242 0.000 1.908 70 A HA -0.235 4.055 4.320 -0.050 0.000 0.218 70 A C 2.434 179.693 177.584 -0.542 0.000 1.181 70 A CA 1.976 53.697 52.037 -0.527 0.000 0.627 70 A CB -1.157 17.276 19.000 -0.944 0.000 0.818 70 A HN 0.600 nan 8.150 nan 0.000 0.445 71 A N -0.666 121.972 122.820 -0.303 0.000 1.902 71 A HA 0.123 4.413 4.320 -0.050 0.000 0.217 71 A C 2.426 180.126 177.584 0.193 0.000 1.181 71 A CA 1.996 54.111 52.037 0.130 0.000 0.623 71 A CB -1.373 17.823 19.000 0.326 0.000 0.818 71 A HN 0.746 nan 8.150 nan 0.000 0.443 72 G N -0.721 108.190 108.800 0.184 0.000 2.402 72 G HA2 -0.066 3.864 3.960 -0.050 0.000 0.216 72 G HA3 -0.066 3.864 3.960 -0.050 0.000 0.216 72 G C 1.482 176.612 174.900 0.383 0.000 1.162 72 G CA 1.168 46.482 45.100 0.356 0.000 0.777 72 G HN 0.316 nan 8.290 nan 0.000 0.539 73 V N 1.576 121.596 119.914 0.177 0.000 2.407 73 V HA -0.108 3.982 4.120 -0.050 0.000 0.248 73 V C 3.298 179.558 176.094 0.277 0.000 1.055 73 V CA 1.842 64.263 62.300 0.201 0.000 1.049 73 V CB -0.749 31.095 31.823 0.034 0.000 0.662 73 V HN 0.470 nan 8.190 nan 0.000 0.455 74 A N 0.038 122.966 122.820 0.181 0.000 1.877 74 A HA -0.167 4.123 4.320 -0.050 0.000 0.216 74 A C 2.375 180.109 177.584 0.250 0.000 1.186 74 A CA 2.196 54.354 52.037 0.203 0.000 0.620 74 A CB -0.681 18.474 19.000 0.258 0.000 0.822 74 A HN 0.355 nan 8.150 nan 0.000 0.443 75 V N -1.098 119.004 119.914 0.314 0.000 2.427 75 V HA -0.247 3.843 4.120 -0.050 0.000 0.248 75 V C 2.230 178.613 176.094 0.483 0.000 1.051 75 V CA 1.575 64.075 62.300 0.334 0.000 1.048 75 V CB -1.044 30.975 31.823 0.327 0.000 0.666 75 V HN 0.849 nan 8.190 nan 0.000 0.456 76 W N 1.614 123.144 121.300 0.384 0.000 2.335 76 W HA -0.221 4.406 4.660 -0.056 0.000 0.311 76 W C 2.558 179.273 176.519 0.327 0.000 1.213 76 W CA 1.870 59.472 57.345 0.428 0.000 1.274 76 W CB -0.212 29.490 29.460 0.403 0.000 1.148 76 W HN 0.174 nan 8.180 nan 0.000 0.498 77 R N -0.034 120.605 120.500 0.233 0.000 2.115 77 R HA -0.190 4.120 4.340 -0.050 0.000 0.230 77 R C 2.266 178.568 176.300 0.004 0.000 1.111 77 R CA 1.484 57.609 56.100 0.043 0.000 0.976 77 R CB -0.829 29.545 30.300 0.123 0.000 0.870 77 R HN 0.195 nan 8.270 nan 0.000 0.445 78 L N 0.533 121.795 121.223 0.066 0.000 1.994 78 L HA -0.181 4.129 4.340 -0.050 0.000 0.208 78 L C 2.014 178.952 176.870 0.113 0.000 1.071 78 L CA 1.738 56.569 54.840 -0.016 0.000 0.745 78 L CB -0.803 41.157 42.059 -0.165 0.000 0.892 78 L HN 0.311 nan 8.230 nan 0.000 0.431 79 W N 0.526 121.897 121.300 0.119 0.000 2.335 79 W HA -0.309 4.314 4.660 -0.062 0.000 0.311 79 W C 2.363 178.835 176.519 -0.079 0.000 1.213 79 W CA 3.084 60.530 57.345 0.168 0.000 1.274 79 W CB -0.640 28.990 29.460 0.282 0.000 1.148 79 W HN 0.503 nan 8.180 nan 0.000 0.498 80 T N -1.066 113.436 114.554 -0.087 0.000 2.867 80 T HA -0.037 4.283 4.350 -0.050 0.000 0.268 80 T C 2.022 176.609 174.700 -0.189 0.000 1.057 80 T CA 1.644 63.578 62.100 -0.277 0.000 1.136 80 T CB -0.810 67.712 68.868 -0.578 0.000 0.874 80 T HN 0.098 nan 8.240 nan 0.000 0.466 81 A N 1.593 124.333 122.820 -0.132 0.000 1.929 81 A HA 0.008 4.298 4.320 -0.050 0.000 0.216 81 A C 2.280 179.803 177.584 -0.102 0.000 1.176 81 A CA 0.895 52.875 52.037 -0.094 0.000 0.628 81 A CB -0.569 18.393 19.000 -0.062 0.000 0.816 81 A HN 0.595 nan 8.150 nan 0.000 0.444 82 Q N -0.870 118.855 119.800 -0.125 0.000 2.373 82 Q HA 0.065 4.375 4.340 -0.050 0.000 0.206 82 Q C -0.412 175.451 176.000 -0.228 0.000 0.942 82 Q CA -0.186 55.536 55.803 -0.134 0.000 0.953 82 Q CB 0.199 28.897 28.738 -0.067 0.000 1.022 82 Q HN 0.446 nan 8.270 nan 0.000 0.502 83 R N -1.204 119.153 120.500 -0.240 0.000 3.656 83 R HA -0.123 4.188 4.340 -0.050 0.000 0.297 83 R C 0.207 176.298 176.300 -0.348 0.000 1.166 83 R CA 0.757 56.723 56.100 -0.223 0.000 0.799 83 R CB -2.555 27.665 30.300 -0.133 0.000 1.285 83 R HN 0.389 nan 8.270 nan 0.000 0.477 84 G N 0.744 109.120 108.800 -0.706 0.000 2.544 84 G HA2 0.208 4.138 3.960 -0.050 0.000 0.242 84 G HA3 0.208 4.138 3.960 -0.050 0.000 0.242 84 G C 0.236 175.049 174.900 -0.146 0.000 1.247 84 G CA -0.458 44.005 45.100 -1.061 0.000 0.840 84 G HN 0.247 nan 8.290 nan 0.000 0.578 85 Q N 0.101 120.063 119.800 0.270 0.000 2.286 85 Q HA 0.043 4.353 4.340 -0.050 0.000 0.290 85 Q C 0.532 176.754 176.000 0.370 0.000 1.049 85 Q CA 0.501 56.503 55.803 0.333 0.000 0.923 85 Q CB 0.894 29.854 28.738 0.369 0.000 1.183 85 Q HN 0.402 nan 8.270 nan 0.000 0.383 86 R N 4.084 124.679 120.500 0.159 0.000 2.401 86 R HA 0.142 4.452 4.340 -0.050 0.000 0.299 86 R C -2.078 174.265 176.300 0.072 0.000 1.064 86 R CA -1.483 54.666 56.100 0.082 0.000 1.000 86 R CB 0.364 30.698 30.300 0.056 0.000 0.973 86 R HN 0.429 nan 8.270 nan 0.000 0.438 87 P HA 0.005 nan 4.420 nan 0.000 0.272 87 P C -0.530 176.808 177.300 0.063 0.000 1.223 87 P CA 0.098 63.226 63.100 0.046 0.000 0.784 87 P CB 1.284 33.007 31.700 0.039 0.000 0.923 88 A N 3.110 125.957 122.820 0.044 0.000 2.081 88 A HA 0.200 4.491 4.320 -0.050 0.000 0.214 88 A C 0.945 178.550 177.584 0.035 0.000 1.158 88 A CA 0.911 52.968 52.037 0.033 0.000 0.724 88 A CB -0.300 18.707 19.000 0.012 0.000 0.826 88 A HN 0.524 nan 8.150 nan 0.000 0.463 89 L N -0.714 120.536 121.223 0.046 0.000 2.424 89 L HA 0.567 4.877 4.340 -0.050 0.000 0.258 89 L C -1.204 175.719 176.870 0.089 0.000 0.995 89 L CA -0.656 54.212 54.840 0.047 0.000 0.821 89 L CB 2.222 44.293 42.059 0.019 0.000 1.383 89 L HN 0.103 nan 8.230 nan 0.000 0.410 90 L N 1.050 122.333 121.223 0.100 0.000 2.333 90 L HA 1.016 5.326 4.340 -0.050 0.000 0.263 90 L C -0.488 176.490 176.870 0.180 0.000 1.014 90 L CA -0.624 54.327 54.840 0.185 0.000 0.820 90 L CB 2.047 44.221 42.059 0.192 0.000 1.352 90 L HN 0.756 nan 8.230 nan 0.000 0.421 91 A N 0.385 123.376 122.820 0.285 0.000 2.599 91 A HA 0.956 5.246 4.320 -0.050 0.000 0.290 91 A C -0.963 176.926 177.584 0.508 0.000 1.101 91 A CA -0.073 52.152 52.037 0.314 0.000 0.674 91 A CB 1.911 21.037 19.000 0.210 0.000 1.277 91 A HN 0.839 nan 8.150 nan 0.000 0.419 92 G N -0.644 108.452 108.800 0.494 0.000 2.698 92 G HA2 0.524 4.455 3.960 -0.050 0.000 0.293 92 G HA3 0.524 4.455 3.960 -0.050 0.000 0.293 92 G C -1.759 173.294 174.900 0.254 0.000 1.437 92 G CA -0.490 44.859 45.100 0.415 0.000 0.852 92 G HN 0.906 nan 8.290 nan 0.000 0.499 93 H N 1.259 120.254 119.070 -0.124 0.000 2.690 93 H HA 0.506 5.032 4.556 -0.049 0.000 0.289 93 H C 1.094 176.397 175.328 -0.042 0.000 1.089 93 H CA 1.087 56.975 56.048 -0.268 0.000 1.299 93 H CB 1.043 30.398 29.762 -0.678 0.000 1.405 93 H HN 0.825 nan 8.280 nan 0.000 0.463 94 S N 3.755 119.484 115.700 0.048 0.000 4.157 94 S HA -0.293 4.147 4.470 -0.050 0.000 0.552 94 S C 1.781 176.567 174.600 0.309 0.000 1.867 94 S CA 1.269 59.608 58.200 0.231 0.000 4.248 94 S CB -1.269 62.168 63.200 0.395 0.000 0.222 94 S HN 0.633 nan 8.310 nan 0.000 0.457 95 L N 2.594 123.974 121.223 0.261 0.000 2.081 95 L HA -0.018 4.293 4.340 -0.050 0.000 0.212 95 L C 2.478 179.503 176.870 0.258 0.000 1.080 95 L CA 3.147 58.121 54.840 0.222 0.000 0.754 95 L CB -2.057 40.053 42.059 0.085 0.000 0.893 95 L HN 0.824 nan 8.230 nan 0.000 0.433 96 G N -0.537 108.386 108.800 0.205 0.000 2.462 96 G HA2 -0.322 3.609 3.960 -0.050 0.000 0.220 96 G HA3 -0.322 3.609 3.960 -0.050 0.000 0.220 96 G C 1.449 176.457 174.900 0.179 0.000 1.121 96 G CA 0.759 45.984 45.100 0.208 0.000 0.758 96 G HN 0.614 nan 8.290 nan 0.000 0.559 97 E N -0.656 119.644 120.200 0.167 0.000 2.153 97 E HA -0.154 4.166 4.350 -0.050 0.000 0.194 97 E C 1.931 178.474 176.600 -0.095 0.000 0.988 97 E CA 0.785 57.209 56.400 0.041 0.000 0.811 97 E CB -0.187 29.503 29.700 -0.016 0.000 0.746 97 E HN 0.635 nan 8.360 nan 0.000 0.466 98 Y N 0.285 120.574 120.300 -0.020 0.000 2.220 98 Y HA -0.136 4.383 4.550 -0.051 0.000 0.291 98 Y C 2.633 178.418 175.900 -0.191 0.000 1.129 98 Y CA 1.594 59.652 58.100 -0.069 0.000 1.161 98 Y CB -0.534 37.900 38.460 -0.044 0.000 0.997 98 Y HN 0.065 nan 8.280 nan 0.000 0.522 99 T N -0.029 114.475 114.554 -0.082 0.000 2.720 99 T HA -0.279 4.041 4.350 -0.050 0.000 0.268 99 T C 2.243 176.442 174.700 -0.836 0.000 1.037 99 T CA 1.406 63.271 62.100 -0.393 0.000 1.144 99 T CB -0.713 67.956 68.868 -0.331 0.000 0.864 99 T HN 0.448 nan 8.240 nan 0.000 0.444 100 A N 1.241 123.601 122.820 -0.768 0.000 1.908 100 A HA 0.003 4.293 4.320 -0.050 0.000 0.218 100 A C 2.320 179.644 177.584 -0.434 0.000 1.181 100 A CA 1.248 52.876 52.037 -0.683 0.000 0.627 100 A CB -0.872 18.059 19.000 -0.115 0.000 0.818 100 A HN 0.488 nan 8.150 nan 0.000 0.445 101 L N -0.633 120.422 121.223 -0.280 0.000 2.141 101 L HA -0.133 4.177 4.340 -0.050 0.000 0.209 101 L C 2.458 179.199 176.870 -0.216 0.000 1.094 101 L CA 0.763 55.493 54.840 -0.183 0.000 0.763 101 L CB -0.413 41.580 42.059 -0.111 0.000 0.908 101 L HN 0.248 nan 8.230 nan 0.000 0.437 102 V N -0.057 119.694 119.914 -0.272 0.000 2.307 102 V HA -0.244 3.846 4.120 -0.050 0.000 0.245 102 V C 2.749 178.656 176.094 -0.311 0.000 1.045 102 V CA 1.718 63.874 62.300 -0.240 0.000 1.024 102 V CB -0.855 30.845 31.823 -0.204 0.000 0.651 102 V HN 0.464 nan 8.190 nan 0.000 0.449 103 A N 0.166 122.631 122.820 -0.591 0.000 1.940 103 A HA -0.109 4.181 4.320 -0.050 0.000 0.219 103 A C 2.285 179.538 177.584 -0.551 0.000 1.176 103 A CA 1.957 53.408 52.037 -0.976 0.000 0.631 103 A CB -0.673 17.301 19.000 -1.710 0.000 0.814 103 A HN 0.598 nan 8.150 nan 0.000 0.446 104 A N -1.823 120.781 122.820 -0.359 0.000 2.209 104 A HA 0.373 4.663 4.320 -0.050 0.000 0.212 104 A C 1.894 179.452 177.584 -0.045 0.000 1.158 104 A CA 1.302 53.254 52.037 -0.142 0.000 0.742 104 A CB -1.024 17.915 19.000 -0.101 0.000 0.790 104 A HN 1.934 nan 8.150 nan 0.000 0.472 105 G N -1.910 106.854 108.800 -0.059 0.000 2.148 105 G HA2 -0.280 3.650 3.960 -0.050 0.000 0.254 105 G HA3 -0.280 3.650 3.960 -0.050 0.000 0.254 105 G C 0.895 175.809 174.900 0.024 0.000 0.981 105 G CA 0.550 45.640 45.100 -0.018 0.000 0.670 105 G HN 0.618 nan 8.290 nan 0.000 0.528 106 V N -0.280 119.642 119.914 0.013 0.000 2.379 106 V HA 0.195 4.285 4.120 -0.050 0.000 0.245 106 V C 1.617 177.695 176.094 -0.025 0.000 1.044 106 V CA 1.889 64.227 62.300 0.063 0.000 1.036 106 V CB -0.156 31.704 31.823 0.062 0.000 0.664 106 V HN 0.413 nan 8.190 nan 0.000 0.453 107 L N 0.186 121.321 121.223 -0.148 0.000 2.346 107 L HA 0.448 4.758 4.340 -0.050 0.000 0.274 107 L C 0.387 177.207 176.870 -0.084 0.000 1.007 107 L CA -0.444 54.259 54.840 -0.228 0.000 0.818 107 L CB 2.042 43.873 42.059 -0.380 0.000 1.284 107 L HN 0.242 nan 8.230 nan 0.000 0.424 108 S N 1.297 116.977 115.700 -0.034 0.000 2.576 108 S HA 0.041 4.481 4.470 -0.050 0.000 0.272 108 S C 0.860 175.454 174.600 -0.010 0.000 1.352 108 S CA -0.528 57.668 58.200 -0.005 0.000 1.021 108 S CB 0.902 64.120 63.200 0.030 0.000 0.887 108 S HN 0.591 nan 8.310 nan 0.000 0.542 109 L N 1.397 122.626 121.223 0.009 0.000 2.046 109 L HA -0.122 4.188 4.340 -0.050 0.000 0.208 109 L C 2.502 179.386 176.870 0.023 0.000 1.077 109 L CA 2.233 57.072 54.840 -0.002 0.000 0.747 109 L CB -1.315 40.747 42.059 0.006 0.000 0.896 109 L HN 1.032 nan 8.230 nan 0.000 0.432 110 H N -0.331 118.723 119.070 -0.026 0.000 2.289 110 H HA -0.193 4.333 4.556 -0.050 0.000 0.296 110 H C 1.665 176.993 175.328 -0.001 0.000 1.091 110 H CA 2.323 58.363 56.048 -0.014 0.000 1.274 110 H CB -0.023 29.728 29.762 -0.018 0.000 1.364 110 H HN 0.396 nan 8.280 nan 0.000 0.490 111 D N -0.415 120.088 120.400 0.172 0.000 2.117 111 D HA -0.081 4.529 4.640 -0.050 0.000 0.198 111 D C 2.340 178.646 176.300 0.010 0.000 0.982 111 D CA 1.161 55.225 54.000 0.107 0.000 0.828 111 D CB -0.842 39.974 40.800 0.026 0.000 0.967 111 D HN 0.571 nan 8.370 nan 0.000 0.464 112 G N 0.767 109.541 108.800 -0.042 0.000 2.421 112 G HA2 -0.202 3.728 3.960 -0.050 0.000 0.216 112 G HA3 -0.202 3.728 3.960 -0.050 0.000 0.216 112 G C 1.712 176.565 174.900 -0.079 0.000 1.171 112 G CA 1.295 46.360 45.100 -0.058 0.000 0.775 112 G HN 0.396 nan 8.290 nan 0.000 0.543 113 A N 0.370 123.139 122.820 -0.085 0.000 1.898 113 A HA -0.079 4.211 4.320 -0.050 0.000 0.216 113 A C 2.114 179.633 177.584 -0.109 0.000 1.181 113 A CA 2.095 54.068 52.037 -0.108 0.000 0.620 113 A CB -0.784 18.150 19.000 -0.111 0.000 0.819 113 A HN 0.545 nan 8.150 nan 0.000 0.442 114 H N -0.531 118.419 119.070 -0.199 0.000 2.321 114 H HA -0.095 4.431 4.556 -0.050 0.000 0.300 114 H C 1.758 176.992 175.328 -0.157 0.000 1.087 114 H CA 1.839 57.779 56.048 -0.180 0.000 1.319 114 H CB -0.319 29.345 29.762 -0.163 0.000 1.379 114 H HN 0.295 nan 8.280 nan 0.000 0.501 115 L N 0.719 121.806 121.223 -0.227 0.000 2.046 115 L HA -0.096 4.214 4.340 -0.050 0.000 0.208 115 L C 2.533 179.186 176.870 -0.360 0.000 1.077 115 L CA 1.840 56.520 54.840 -0.267 0.000 0.747 115 L CB -0.820 41.204 42.059 -0.059 0.000 0.896 115 L HN 0.432 nan 8.230 nan 0.000 0.432 116 V N -2.649 117.054 119.914 -0.352 0.000 2.871 116 V HA -0.068 4.022 4.120 -0.050 0.000 0.256 116 V C 2.625 178.500 176.094 -0.365 0.000 1.082 116 V CA 1.329 63.377 62.300 -0.419 0.000 1.105 116 V CB -0.931 30.650 31.823 -0.403 0.000 0.713 116 V HN 0.497 nan 8.190 nan 0.000 0.473 117 R N 0.717 121.016 120.500 -0.335 0.000 2.083 117 R HA -0.029 4.281 4.340 -0.050 0.000 0.237 117 R C 2.147 178.161 176.300 -0.475 0.000 1.137 117 R CA 2.173 58.062 56.100 -0.352 0.000 0.951 117 R CB -0.714 29.426 30.300 -0.267 0.000 0.851 117 R HN 0.575 nan 8.270 nan 0.000 0.434 118 L N 0.031 120.899 121.223 -0.593 0.000 2.046 118 L HA -0.146 4.164 4.340 -0.050 0.000 0.208 118 L C 2.841 179.093 176.870 -1.030 0.000 1.077 118 L CA 1.793 56.096 54.840 -0.895 0.000 0.747 118 L CB -0.554 40.991 42.059 -0.857 0.000 0.896 118 L HN 0.300 nan 8.230 nan 0.000 0.432 119 R N 0.348 120.491 120.500 -0.595 0.000 2.096 119 R HA -0.175 4.136 4.340 -0.050 0.000 0.240 119 R C 2.263 178.387 176.300 -0.292 0.000 1.139 119 R CA 1.788 57.678 56.100 -0.349 0.000 0.952 119 R CB -0.590 29.506 30.300 -0.340 0.000 0.854 119 R HN 0.389 nan 8.270 nan 0.000 0.436 120 G N 0.042 108.649 108.800 -0.322 0.000 2.418 120 G HA2 -0.295 3.636 3.960 -0.050 0.000 0.217 120 G HA3 -0.295 3.636 3.960 -0.050 0.000 0.217 120 G C 1.261 176.014 174.900 -0.246 0.000 1.158 120 G CA 0.703 45.653 45.100 -0.250 0.000 0.771 120 G HN 0.434 nan 8.290 nan 0.000 0.545 121 Q N -0.647 118.937 119.800 -0.360 0.000 2.050 121 Q HA -0.089 4.222 4.340 -0.050 0.000 0.202 121 Q C 2.399 178.340 176.000 -0.099 0.000 0.980 121 Q CA 1.269 56.901 55.803 -0.284 0.000 0.840 121 Q CB -0.258 28.253 28.738 -0.378 0.000 0.898 121 Q HN 0.505 nan 8.270 nan 0.000 0.424 122 F N 0.208 120.101 119.950 -0.096 0.000 2.134 122 F HA -0.143 4.355 4.527 -0.049 0.000 0.299 122 F C 2.182 177.944 175.800 -0.063 0.000 1.097 122 F CA 0.977 58.935 58.000 -0.069 0.000 1.264 122 F CB -0.716 38.248 39.000 -0.060 0.000 1.001 122 F HN 0.077 nan 8.300 nan 0.000 0.479 123 M N -0.607 119.052 119.600 0.098 0.000 2.117 123 M HA -0.242 4.208 4.480 -0.050 0.000 0.262 123 M C 2.283 178.587 176.300 0.007 0.000 1.065 123 M CA 1.731 57.048 55.300 0.028 0.000 1.114 123 M CB -0.546 32.038 32.600 -0.027 0.000 1.361 123 M HN 0.063 nan 8.290 nan 0.000 0.408 124 Q N 0.450 120.241 119.800 -0.016 0.000 2.124 124 Q HA -0.069 4.241 4.340 -0.050 0.000 0.202 124 Q C 1.933 177.934 176.000 0.002 0.000 0.977 124 Q CA 2.089 57.880 55.803 -0.019 0.000 0.850 124 Q CB -0.245 28.465 28.738 -0.046 0.000 0.901 124 Q HN 0.500 nan 8.270 nan 0.000 0.429 125 A N -0.216 122.618 122.820 0.023 0.000 2.014 125 A HA 0.081 4.372 4.320 -0.050 0.000 0.218 125 A C 2.162 179.759 177.584 0.023 0.000 1.163 125 A CA 1.343 53.399 52.037 0.031 0.000 0.652 125 A CB -0.768 18.269 19.000 0.063 0.000 0.808 125 A HN 0.467 nan 8.150 nan 0.000 0.449 126 A N -0.867 121.968 122.820 0.025 0.000 2.014 126 A HA 0.451 4.741 4.320 -0.050 0.000 0.218 126 A C 1.321 178.907 177.584 0.003 0.000 1.163 126 A CA 1.384 53.427 52.037 0.010 0.000 0.652 126 A CB -0.322 18.686 19.000 0.012 0.000 0.808 126 A HN 1.294 nan 8.150 nan 0.000 0.449 127 A N 0.067 122.889 122.820 0.004 0.000 3.127 127 A HA 0.602 4.892 4.320 -0.050 0.000 0.319 127 A C -3.027 174.557 177.584 0.001 0.000 1.104 127 A CA -1.306 50.732 52.037 0.001 0.000 0.802 127 A CB 0.263 19.263 19.000 -0.000 0.000 1.193 127 A HN 0.114 nan 8.150 nan 0.000 0.479 128 P HA 0.243 nan 4.420 nan 0.000 0.266 128 P C 0.583 177.884 177.300 0.002 0.000 1.195 128 P CA 0.308 63.409 63.100 0.003 0.000 0.768 128 P CB 0.666 32.368 31.700 0.004 0.000 0.838 129 A N 3.123 125.945 122.820 0.003 0.000 2.616 129 A HA 0.296 4.587 4.320 -0.050 0.000 0.234 129 A C 1.656 179.242 177.584 0.003 0.000 1.024 129 A CA 1.169 53.208 52.037 0.003 0.000 0.758 129 A CB -1.434 17.570 19.000 0.005 0.000 0.939 129 A HN 0.903 nan 8.150 nan 0.000 0.510 130 G N 0.787 109.588 108.800 0.002 0.000 2.345 130 G HA2 -0.264 3.666 3.960 -0.050 0.000 0.218 130 G HA3 -0.264 3.666 3.960 -0.050 0.000 0.218 130 G C 1.051 175.952 174.900 0.002 0.000 1.058 130 G CA 0.634 45.735 45.100 0.002 0.000 0.632 130 G HN 1.334 nan 8.290 nan 0.000 0.508 131 V N 1.549 121.463 119.914 0.002 0.000 2.323 131 V HA 0.359 4.449 4.120 -0.050 0.000 0.244 131 V C 2.003 178.098 176.094 0.002 0.000 1.041 131 V CA 2.355 64.655 62.300 0.001 0.000 1.025 131 V CB -0.550 31.274 31.823 0.001 0.000 0.656 131 V HN 0.962 nan 8.190 nan 0.000 0.451 132 G N -1.596 107.205 108.800 0.002 0.000 2.509 132 G HA2 0.729 4.659 3.960 -0.050 0.000 0.328 132 G HA3 0.729 4.659 3.960 -0.050 0.000 0.328 132 G C -1.051 173.851 174.900 0.003 0.000 1.194 132 G CA 0.166 45.268 45.100 0.003 0.000 0.967 132 G HN 0.646 nan 8.290 nan 0.000 0.488 133 A N 0.330 123.153 122.820 0.005 0.000 2.612 133 A HA 0.781 5.072 4.320 -0.050 0.000 0.293 133 A C -0.873 176.715 177.584 0.006 0.000 1.075 133 A CA -0.641 51.399 52.037 0.004 0.000 0.680 133 A CB 1.760 20.762 19.000 0.003 0.000 1.279 133 A HN 0.588 nan 8.150 nan 0.000 0.411 134 M N 0.408 120.011 119.600 0.005 0.000 2.518 134 M HA 0.778 5.228 4.480 -0.050 0.000 0.300 134 M C -0.396 175.904 176.300 0.000 0.000 1.175 134 M CA -0.450 54.853 55.300 0.006 0.000 0.890 134 M CB 1.792 34.400 32.600 0.013 0.000 1.710 134 M HN 1.329 nan 8.290 nan 0.000 0.453 135 A N 1.397 124.214 122.820 -0.004 0.000 2.455 135 A HA 0.898 5.189 4.320 -0.050 0.000 0.300 135 A C -0.963 176.614 177.584 -0.011 0.000 1.040 135 A CA -0.657 51.376 52.037 -0.007 0.000 0.697 135 A CB 1.465 20.462 19.000 -0.005 0.000 1.265 135 A HN 0.932 nan 8.150 nan 0.000 0.407 136 A N 1.232 124.046 122.820 -0.010 0.000 2.309 136 A HA 0.643 4.933 4.320 -0.050 0.000 0.298 136 A C -0.457 177.124 177.584 -0.006 0.000 1.165 136 A CA -0.325 51.706 52.037 -0.011 0.000 0.821 136 A CB 0.425 19.419 19.000 -0.010 0.000 1.102 136 A HN 1.316 nan 8.150 nan 0.000 0.500 137 V N 4.393 124.304 119.914 -0.005 0.000 2.409 137 V HA 0.367 4.458 4.120 -0.050 0.000 0.291 137 V C -0.716 175.385 176.094 0.012 0.000 1.020 137 V CA -0.601 61.701 62.300 0.003 0.000 0.848 137 V CB 1.159 32.983 31.823 0.001 0.000 0.990 137 V HN 0.696 nan 8.190 nan 0.000 0.430 138 L N 3.625 124.857 121.223 0.014 0.000 2.329 138 L HA 0.689 5.000 4.340 -0.050 0.000 0.279 138 L C 1.164 178.047 176.870 0.022 0.000 1.014 138 L CA 0.289 55.140 54.840 0.020 0.000 0.814 138 L CB 0.618 42.686 42.059 0.015 0.000 1.257 138 L HN 0.925 nan 8.230 nan 0.000 0.424 139 G N 2.164 110.981 108.800 0.029 0.000 2.155 139 G HA2 -0.186 3.744 3.960 -0.050 0.000 0.257 139 G HA3 -0.186 3.744 3.960 -0.050 0.000 0.257 139 G C 0.389 175.306 174.900 0.029 0.000 0.983 139 G CA 0.413 45.530 45.100 0.028 0.000 0.676 139 G HN 0.996 nan 8.290 nan 0.000 0.528 140 A N -0.539 122.300 122.820 0.032 0.000 2.256 140 A HA 0.782 5.072 4.320 -0.050 0.000 0.318 140 A C 0.281 177.891 177.584 0.043 0.000 1.103 140 A CA -0.329 51.728 52.037 0.033 0.000 0.860 140 A CB 0.696 19.714 19.000 0.031 0.000 1.182 140 A HN 0.440 nan 8.150 nan 0.000 0.501 141 E N 0.083 120.309 120.200 0.042 0.000 2.331 141 E HA 0.139 4.459 4.350 -0.050 0.000 0.272 141 E C -0.353 176.287 176.600 0.067 0.000 1.036 141 E CA -0.523 55.907 56.400 0.050 0.000 0.864 141 E CB 0.816 30.540 29.700 0.039 0.000 1.035 141 E HN 0.580 nan 8.360 nan 0.000 0.408 142 D N 2.331 122.786 120.400 0.091 0.000 2.133 142 D HA -0.224 4.386 4.640 -0.050 0.000 0.195 142 D C 1.788 178.156 176.300 0.113 0.000 0.997 142 D CA 1.763 55.846 54.000 0.138 0.000 0.840 142 D CB -0.223 40.682 40.800 0.176 0.000 0.947 142 D HN 0.568 nan 8.370 nan 0.000 0.452 143 A N 0.313 123.180 122.820 0.077 0.000 1.908 143 A HA -0.165 4.126 4.320 -0.050 0.000 0.218 143 A C 2.519 180.135 177.584 0.053 0.000 1.181 143 A CA 1.462 53.535 52.037 0.060 0.000 0.627 143 A CB -0.763 18.262 19.000 0.041 0.000 0.818 143 A HN 0.165 nan 8.150 nan 0.000 0.445 144 V N -0.328 119.614 119.914 0.047 0.000 2.295 144 V HA -0.241 3.849 4.120 -0.050 0.000 0.246 144 V C 2.576 178.693 176.094 0.039 0.000 1.049 144 V CA 2.074 64.396 62.300 0.038 0.000 1.024 144 V CB -0.872 30.971 31.823 0.032 0.000 0.648 144 V HN 0.386 nan 8.190 nan 0.000 0.447 145 V N -0.529 119.413 119.914 0.047 0.000 2.343 145 V HA -0.209 3.881 4.120 -0.050 0.000 0.247 145 V C 2.348 178.470 176.094 0.046 0.000 1.051 145 V CA 1.506 63.830 62.300 0.040 0.000 1.036 145 V CB -0.628 31.217 31.823 0.036 0.000 0.654 145 V HN 0.369 nan 8.190 nan 0.000 0.451 146 L N -0.199 121.067 121.223 0.071 0.000 2.093 146 L HA -0.104 4.207 4.340 -0.050 0.000 0.208 146 L C 2.405 179.309 176.870 0.056 0.000 1.085 146 L CA 1.756 56.644 54.840 0.080 0.000 0.755 146 L CB -0.952 41.176 42.059 0.115 0.000 0.904 146 L HN 0.363 nan 8.230 nan 0.000 0.435 147 E N -0.956 119.272 120.200 0.047 0.000 2.107 147 E HA -0.117 4.203 4.350 -0.050 0.000 0.191 147 E C 2.274 178.892 176.600 0.029 0.000 0.982 147 E CA 0.627 57.049 56.400 0.036 0.000 0.809 147 E CB 0.057 29.776 29.700 0.031 0.000 0.756 147 E HN 0.164 nan 8.360 nan 0.000 0.459 148 V N -0.108 119.822 119.914 0.028 0.000 2.332 148 V HA -0.357 3.733 4.120 -0.050 0.000 0.248 148 V C 2.348 178.454 176.094 0.020 0.000 1.055 148 V CA 1.744 64.056 62.300 0.022 0.000 1.038 148 V CB -0.433 31.402 31.823 0.019 0.000 0.651 148 V HN 0.531 nan 8.190 nan 0.000 0.450 149 C N 0.009 119.323 119.300 0.023 0.000 2.413 149 C HA -0.137 4.294 4.460 -0.050 0.000 0.276 149 C C 3.072 178.076 174.990 0.024 0.000 1.248 149 C CA 0.884 59.914 59.018 0.021 0.000 1.742 149 C CB -1.359 26.395 27.740 0.023 0.000 2.017 149 C HN 0.648 nan 8.230 nan 0.000 0.481 150 A N 0.338 123.175 122.820 0.028 0.000 1.902 150 A HA -0.200 4.090 4.320 -0.050 0.000 0.217 150 A C 2.014 179.610 177.584 0.021 0.000 1.181 150 A CA 1.678 53.731 52.037 0.027 0.000 0.623 150 A CB -0.542 18.476 19.000 0.029 0.000 0.818 150 A HN 0.727 nan 8.150 nan 0.000 0.443 151 E N -0.466 119.746 120.200 0.019 0.000 2.152 151 E HA -0.032 4.288 4.350 -0.050 0.000 0.192 151 E C 2.136 178.744 176.600 0.013 0.000 0.983 151 E CA 0.801 57.210 56.400 0.015 0.000 0.818 151 E CB -0.192 29.517 29.700 0.015 0.000 0.758 151 E HN 0.620 nan 8.360 nan 0.000 0.467 152 A N 1.181 124.009 122.820 0.014 0.000 2.072 152 A HA 0.146 4.437 4.320 -0.050 0.000 0.216 152 A C 2.304 179.895 177.584 0.011 0.000 1.156 152 A CA 0.970 53.014 52.037 0.011 0.000 0.701 152 A CB -0.231 18.775 19.000 0.011 0.000 0.816 152 A HN 0.252 nan 8.150 nan 0.000 0.458 153 A N -0.529 122.299 122.820 0.013 0.000 1.883 153 A HA 0.257 4.547 4.320 -0.050 0.000 0.217 153 A C 2.323 179.913 177.584 0.010 0.000 1.186 153 A CA 2.130 54.175 52.037 0.013 0.000 0.624 153 A CB -1.385 17.624 19.000 0.016 0.000 0.822 153 A HN 1.905 nan 8.150 nan 0.000 0.444 154 G N -1.547 107.258 108.800 0.009 0.000 2.629 154 G HA2 -0.349 3.581 3.960 -0.050 0.000 0.313 154 G HA3 -0.349 3.581 3.960 -0.050 0.000 0.313 154 G C 1.002 175.906 174.900 0.007 0.000 1.217 154 G CA 0.929 46.033 45.100 0.007 0.000 0.994 154 G HN 1.012 nan 8.290 nan 0.000 0.549 155 S N 1.417 117.120 115.700 0.005 0.000 2.577 155 S HA 0.293 4.734 4.470 -0.050 0.000 0.219 155 S C 0.979 175.581 174.600 0.003 0.000 0.962 155 S CA 0.960 59.162 58.200 0.003 0.000 0.921 155 S CB 0.265 63.466 63.200 0.002 0.000 0.789 155 S HN 0.567 nan 8.310 nan 0.000 0.497 156 Q N 0.058 119.861 119.800 0.005 0.000 2.699 156 Q HA 0.594 4.904 4.340 -0.050 0.000 0.240 156 Q C -0.980 175.025 176.000 0.009 0.000 1.033 156 Q CA -0.835 54.971 55.803 0.005 0.000 0.938 156 Q CB 1.252 29.993 28.738 0.005 0.000 1.312 156 Q HN 0.022 nan 8.270 nan 0.000 0.507 157 V N 1.113 121.033 119.914 0.010 0.000 2.448 157 V HA 0.523 4.613 4.120 -0.050 0.000 0.295 157 V C -1.143 174.961 176.094 0.016 0.000 1.025 157 V CA -0.538 61.771 62.300 0.016 0.000 0.859 157 V CB 1.627 33.460 31.823 0.017 0.000 0.988 157 V HN 0.425 nan 8.190 nan 0.000 0.431 158 V N 7.226 127.152 119.914 0.019 0.000 2.655 158 V HA 0.836 4.926 4.120 -0.050 0.000 0.301 158 V C -1.012 175.094 176.094 0.020 0.000 1.082 158 V CA -0.188 62.122 62.300 0.016 0.000 0.899 158 V CB 2.088 33.918 31.823 0.011 0.000 1.014 158 V HN 0.894 nan 8.190 nan 0.000 0.429 159 V N 4.291 124.216 119.914 0.017 0.000 3.147 159 V HA 0.819 4.909 4.120 -0.050 0.000 0.306 159 V C -2.880 173.203 176.094 -0.019 0.000 1.209 159 V CA -2.381 59.931 62.300 0.020 0.000 1.023 159 V CB 2.241 34.092 31.823 0.047 0.000 1.059 159 V HN 0.680 nan 8.190 nan 0.000 0.435 160 P HA 0.245 nan 4.420 nan 0.000 0.264 160 P C 0.226 177.420 177.300 -0.175 0.000 1.193 160 P CA 0.648 63.616 63.100 -0.221 0.000 0.763 160 P CB 1.410 32.872 31.700 -0.397 0.000 0.810 161 A N 3.798 126.518 122.820 -0.167 0.000 2.070 161 A HA 0.177 4.467 4.320 -0.050 0.000 0.202 161 A C 0.432 177.965 177.584 -0.085 0.000 1.277 161 A CA 0.532 52.551 52.037 -0.030 0.000 0.872 161 A CB 0.011 19.046 19.000 0.058 0.000 0.933 161 A HN 0.493 nan 8.150 nan 0.000 0.475 162 N N -0.801 117.789 118.700 -0.182 0.000 2.310 162 N HA 0.507 5.217 4.740 -0.050 0.000 0.292 162 N C -1.806 173.549 175.510 -0.259 0.000 1.049 162 N CA -0.339 52.638 53.050 -0.122 0.000 0.849 162 N CB 1.195 39.715 38.487 0.056 0.000 1.532 162 N HN 0.088 nan 8.380 nan 0.000 0.479 163 F N 1.678 121.676 119.950 0.081 0.000 2.351 163 F HA 0.369 4.866 4.527 -0.051 0.000 0.362 163 F C 1.471 177.377 175.800 0.176 0.000 1.131 163 F CA -0.578 57.480 58.000 0.097 0.000 1.187 163 F CB 0.386 39.422 39.000 0.060 0.000 1.434 163 F HN 0.322 nan 8.300 nan 0.000 0.553 164 N N 0.679 119.554 118.700 0.292 0.000 2.387 164 N HA 0.013 4.723 4.740 -0.050 0.000 0.176 164 N C 0.290 176.004 175.510 0.340 0.000 1.022 164 N CA 0.647 53.905 53.050 0.347 0.000 0.883 164 N CB 0.349 38.961 38.487 0.209 0.000 1.019 164 N HN 0.536 nan 8.380 nan 0.000 0.435 165 S N -1.272 114.566 115.700 0.230 0.000 2.615 165 S HA 0.489 4.929 4.470 -0.050 0.000 0.268 165 S C -3.199 171.483 174.600 0.137 0.000 1.146 165 S CA -1.210 57.094 58.200 0.174 0.000 0.818 165 S CB 1.719 65.009 63.200 0.149 0.000 1.111 165 S HN -0.249 nan 8.310 nan 0.000 0.465 166 P HA 0.357 nan 4.420 nan 0.000 0.264 166 P C 1.023 178.370 177.300 0.078 0.000 1.193 166 P CA 1.743 64.893 63.100 0.083 0.000 0.763 166 P CB 0.107 31.840 31.700 0.055 0.000 0.810 167 G N 1.738 110.584 108.800 0.077 0.000 2.148 167 G HA2 -0.279 3.651 3.960 -0.050 0.000 0.254 167 G HA3 -0.279 3.651 3.960 -0.050 0.000 0.254 167 G C 0.014 174.950 174.900 0.060 0.000 0.981 167 G CA 0.034 45.171 45.100 0.061 0.000 0.670 167 G HN 0.672 nan 8.290 nan 0.000 0.528 168 Q N -0.234 119.612 119.800 0.078 0.000 2.294 168 Q HA 0.680 4.990 4.340 -0.050 0.000 0.264 168 Q C -0.873 175.167 176.000 0.066 0.000 0.992 168 Q CA -0.797 55.044 55.803 0.064 0.000 0.747 168 Q CB 1.007 29.783 28.738 0.063 0.000 1.262 168 Q HN 0.379 nan 8.270 nan 0.000 0.452 169 I N 3.235 123.817 120.570 0.021 0.000 2.545 169 I HA 0.451 4.592 4.170 -0.050 0.000 0.292 169 I C -0.580 175.497 176.117 -0.066 0.000 1.040 169 I CA -1.178 60.090 61.300 -0.054 0.000 1.068 169 I CB 2.292 40.237 38.000 -0.093 0.000 1.251 169 I HN 0.309 nan 8.210 nan 0.000 0.424 170 V N 6.338 126.195 119.914 -0.096 0.000 2.394 170 V HA 0.446 4.537 4.120 -0.050 0.000 0.282 170 V C 0.123 176.160 176.094 -0.094 0.000 1.031 170 V CA -0.561 61.702 62.300 -0.063 0.000 0.881 170 V CB 1.568 33.377 31.823 -0.023 0.000 0.982 170 V HN 0.526 nan 8.190 nan 0.000 0.451 171 I N 1.961 122.496 120.570 -0.059 0.000 2.707 171 I HA 1.062 5.202 4.170 -0.050 0.000 0.309 171 I C 0.264 176.371 176.117 -0.017 0.000 1.001 171 I CA -0.376 60.895 61.300 -0.050 0.000 1.129 171 I CB 2.117 40.095 38.000 -0.036 0.000 1.308 171 I HN 0.667 nan 8.210 nan 0.000 0.466 172 G N 1.316 110.114 108.800 -0.004 0.000 2.660 172 G HA2 0.750 4.680 3.960 -0.050 0.000 0.290 172 G HA3 0.750 4.680 3.960 -0.050 0.000 0.290 172 G C -0.779 174.131 174.900 0.016 0.000 1.432 172 G CA -0.348 44.759 45.100 0.011 0.000 0.807 172 G HN 1.326 nan 8.290 nan 0.000 0.485 173 G N -0.812 107.997 108.800 0.015 0.000 2.347 173 G HA2 0.236 4.166 3.960 -0.050 0.000 0.224 173 G HA3 0.236 4.166 3.960 -0.050 0.000 0.224 173 G C -1.475 173.431 174.900 0.010 0.000 1.318 173 G CA -0.508 44.602 45.100 0.016 0.000 1.016 173 G HN 0.694 nan 8.290 nan 0.000 0.469 174 D N 1.339 121.744 120.400 0.009 0.000 2.488 174 D HA 0.387 4.997 4.640 -0.050 0.000 0.238 174 D C 1.629 177.932 176.300 0.005 0.000 1.138 174 D CA 0.679 54.683 54.000 0.006 0.000 0.873 174 D CB 1.576 42.379 40.800 0.005 0.000 1.183 174 D HN 0.711 nan 8.370 nan 0.000 0.458 175 A N 3.266 126.088 122.820 0.004 0.000 1.892 175 A HA -0.209 4.081 4.320 -0.050 0.000 0.218 175 A C 2.118 179.704 177.584 0.003 0.000 1.188 175 A CA 2.263 54.302 52.037 0.003 0.000 0.631 175 A CB -0.546 18.455 19.000 0.002 0.000 0.822 175 A HN 0.665 nan 8.150 nan 0.000 0.447 176 A N -0.514 122.308 122.820 0.003 0.000 1.933 176 A HA 0.188 4.478 4.320 -0.050 0.000 0.218 176 A C 2.458 180.045 177.584 0.004 0.000 1.175 176 A CA 2.049 54.087 52.037 0.003 0.000 0.628 176 A CB -0.860 18.142 19.000 0.003 0.000 0.814 176 A HN 1.073 nan 8.150 nan 0.000 0.444 177 A N -0.689 122.134 122.820 0.005 0.000 1.929 177 A HA 0.102 4.392 4.320 -0.050 0.000 0.216 177 A C 2.179 179.767 177.584 0.006 0.000 1.176 177 A CA 1.474 53.515 52.037 0.006 0.000 0.628 177 A CB -0.746 18.259 19.000 0.008 0.000 0.816 177 A HN 0.336 nan 8.150 nan 0.000 0.444 178 V N 0.676 120.593 119.914 0.005 0.000 2.343 178 V HA -0.240 3.850 4.120 -0.050 0.000 0.247 178 V C 2.154 178.250 176.094 0.003 0.000 1.051 178 V CA 2.317 64.619 62.300 0.004 0.000 1.036 178 V CB -0.755 31.070 31.823 0.003 0.000 0.654 178 V HN 0.475 nan 8.190 nan 0.000 0.451 179 D N -0.201 120.201 120.400 0.003 0.000 2.117 179 D HA -0.123 4.487 4.640 -0.050 0.000 0.197 179 D C 2.433 178.736 176.300 0.004 0.000 0.987 179 D CA 1.091 55.093 54.000 0.003 0.000 0.829 179 D CB -0.237 40.565 40.800 0.003 0.000 0.961 179 D HN 0.378 nan 8.370 nan 0.000 0.460 180 R N 0.598 121.101 120.500 0.005 0.000 2.081 180 R HA -0.060 4.250 4.340 -0.050 0.000 0.235 180 R C 2.286 178.590 176.300 0.006 0.000 1.131 180 R CA 1.243 57.347 56.100 0.005 0.000 0.960 180 R CB -0.291 30.012 30.300 0.006 0.000 0.856 180 R HN 0.094 nan 8.270 nan 0.000 0.436 181 A N 1.343 124.167 122.820 0.006 0.000 1.902 181 A HA -0.137 4.153 4.320 -0.050 0.000 0.217 181 A C 2.203 179.791 177.584 0.006 0.000 1.181 181 A CA 1.180 53.221 52.037 0.007 0.000 0.623 181 A CB -0.543 18.460 19.000 0.006 0.000 0.818 181 A HN 0.178 nan 8.150 nan 0.000 0.443 182 L N -0.866 120.360 121.223 0.005 0.000 2.046 182 L HA -0.215 4.095 4.340 -0.050 0.000 0.208 182 L C 3.127 180.000 176.870 0.005 0.000 1.077 182 L CA 1.074 55.917 54.840 0.004 0.000 0.747 182 L CB -0.641 41.419 42.059 0.003 0.000 0.896 182 L HN 0.454 nan 8.230 nan 0.000 0.432 183 A N 0.297 123.121 122.820 0.005 0.000 1.883 183 A HA -0.184 4.106 4.320 -0.050 0.000 0.217 183 A C 2.246 179.834 177.584 0.006 0.000 1.186 183 A CA 1.540 53.580 52.037 0.005 0.000 0.624 183 A CB -0.733 18.270 19.000 0.005 0.000 0.822 183 A HN 0.368 nan 8.150 nan 0.000 0.444 184 L N -0.882 120.346 121.223 0.007 0.000 2.093 184 L HA -0.155 4.156 4.340 -0.050 0.000 0.208 184 L C 2.569 179.444 176.870 0.010 0.000 1.085 184 L CA 0.892 55.737 54.840 0.009 0.000 0.755 184 L CB -0.564 41.501 42.059 0.010 0.000 0.904 184 L HN 0.365 nan 8.230 nan 0.000 0.435 185 L N -0.234 120.995 121.223 0.009 0.000 2.046 185 L HA -0.202 4.109 4.340 -0.050 0.000 0.208 185 L C 2.880 179.756 176.870 0.009 0.000 1.077 185 L CA 1.244 56.090 54.840 0.010 0.000 0.747 185 L CB -0.642 41.423 42.059 0.010 0.000 0.896 185 L HN 0.237 nan 8.230 nan 0.000 0.432 186 A N -0.466 122.359 122.820 0.008 0.000 1.933 186 A HA -0.237 4.054 4.320 -0.050 0.000 0.218 186 A C 2.146 179.734 177.584 0.007 0.000 1.175 186 A CA 1.771 53.812 52.037 0.007 0.000 0.628 186 A CB -0.387 18.616 19.000 0.006 0.000 0.814 186 A HN 0.354 nan 8.150 nan 0.000 0.444 187 E N -0.705 119.499 120.200 0.007 0.000 2.427 187 E HA 0.027 4.347 4.350 -0.050 0.000 0.196 187 E C 1.852 178.457 176.600 0.008 0.000 1.028 187 E CA 0.441 56.845 56.400 0.007 0.000 0.864 187 E CB -0.011 29.693 29.700 0.007 0.000 0.813 187 E HN 0.553 nan 8.360 nan 0.000 0.514 188 R N -1.810 118.695 120.500 0.009 0.000 2.334 188 R HA 0.217 4.528 4.340 -0.050 0.000 0.216 188 R C 0.980 177.287 176.300 0.010 0.000 0.905 188 R CA 0.601 56.708 56.100 0.010 0.000 1.064 188 R CB 0.825 31.132 30.300 0.012 0.000 1.046 188 R HN 0.218 nan 8.270 nan 0.000 0.508 189 G N 0.211 109.016 108.800 0.009 0.000 2.195 189 G HA2 -0.232 3.698 3.960 -0.050 0.000 0.224 189 G HA3 -0.232 3.698 3.960 -0.050 0.000 0.224 189 G C 0.070 174.976 174.900 0.010 0.000 0.990 189 G CA -0.199 44.907 45.100 0.009 0.000 0.639 189 G HN 0.100 nan 8.290 nan 0.000 0.514 190 V N 1.602 121.522 119.914 0.011 0.000 2.397 190 V HA 0.460 4.550 4.120 -0.050 0.000 0.262 190 V C 1.475 177.575 176.094 0.009 0.000 1.047 190 V CA 0.824 63.131 62.300 0.011 0.000 1.003 190 V CB 1.020 32.851 31.823 0.013 0.000 1.037 190 V HN 0.353 nan 8.190 nan 0.000 0.480 191 R N 3.681 124.186 120.500 0.009 0.000 2.175 191 R HA 0.170 4.480 4.340 -0.050 0.000 0.202 191 R C 0.924 177.227 176.300 0.006 0.000 1.018 191 R CA 0.686 56.790 56.100 0.007 0.000 1.029 191 R CB 0.171 30.474 30.300 0.006 0.000 0.959 191 R HN 0.566 nan 8.270 nan 0.000 0.480 192 K N 0.978 121.383 120.400 0.008 0.000 2.121 192 K HA 0.329 4.619 4.320 -0.050 0.000 0.235 192 K C -1.085 175.519 176.600 0.006 0.000 1.200 192 K CA 0.164 56.455 56.287 0.007 0.000 1.115 192 K CB 0.776 33.282 32.500 0.009 0.000 1.474 192 K HN 0.128 nan 8.250 nan 0.000 0.295 193 A N 1.639 124.462 122.820 0.004 0.000 2.476 193 A HA 0.374 4.664 4.320 -0.050 0.000 0.280 193 A C -1.381 176.204 177.584 0.001 0.000 1.081 193 A CA -0.714 51.324 52.037 0.002 0.000 0.753 193 A CB 1.424 20.425 19.000 0.003 0.000 1.248 193 A HN 0.320 nan 8.150 nan 0.000 0.424 194 V N 3.436 123.350 119.914 -0.001 0.000 2.444 194 V HA 0.475 4.565 4.120 -0.050 0.000 0.294 194 V C 0.052 176.144 176.094 -0.004 0.000 1.022 194 V CA -0.757 61.541 62.300 -0.002 0.000 0.850 194 V CB 1.462 33.283 31.823 -0.003 0.000 0.992 194 V HN 0.866 nan 8.190 nan 0.000 0.426 195 K N 6.184 126.583 120.400 -0.003 0.000 2.447 195 K HA 0.272 4.562 4.320 -0.050 0.000 0.281 195 K C -0.376 176.222 176.600 -0.004 0.000 1.031 195 K CA -0.209 56.076 56.287 -0.003 0.000 1.019 195 K CB 0.344 32.843 32.500 -0.002 0.000 0.918 195 K HN 0.730 nan 8.250 nan 0.000 0.476 196 L N 3.049 124.269 121.223 -0.005 0.000 2.466 196 L HA 0.116 4.426 4.340 -0.050 0.000 0.257 196 L C 1.474 178.341 176.870 -0.004 0.000 1.189 196 L CA -0.231 54.605 54.840 -0.006 0.000 0.813 196 L CB 0.929 42.984 42.059 -0.007 0.000 1.118 196 L HN 0.794 nan 8.230 nan 0.000 0.471 197 A N 1.390 124.207 122.820 -0.006 0.000 2.067 197 A HA 0.065 4.355 4.320 -0.050 0.000 0.217 197 A C 0.822 178.405 177.584 -0.002 0.000 1.156 197 A CA 0.254 52.289 52.037 -0.004 0.000 0.683 197 A CB -0.587 18.410 19.000 -0.005 0.000 0.808 197 A HN 0.528 nan 8.150 nan 0.000 0.455 198 V N -0.176 119.738 119.914 -0.001 0.000 2.720 198 V HA 0.172 4.263 4.120 -0.050 0.000 0.307 198 V C 1.070 177.165 176.094 0.001 0.000 1.071 198 V CA 0.683 62.983 62.300 0.001 0.000 1.199 198 V CB 0.414 32.239 31.823 0.003 0.000 0.900 198 V HN 0.565 nan 8.190 nan 0.000 0.494 199 S N 1.971 117.672 115.700 0.001 0.000 2.548 199 S HA 0.209 4.649 4.470 -0.050 0.000 0.215 199 S C 0.401 175.001 174.600 -0.001 0.000 0.976 199 S CA 0.061 58.262 58.200 0.001 0.000 0.908 199 S CB 0.047 63.248 63.200 0.001 0.000 0.781 199 S HN 0.748 nan 8.310 nan 0.000 0.519 200 V N 4.537 124.449 119.914 -0.003 0.000 2.370 200 V HA 0.423 4.513 4.120 -0.050 0.000 0.283 200 V C -2.400 173.691 176.094 -0.004 0.000 1.023 200 V CA -1.935 60.360 62.300 -0.008 0.000 0.857 200 V CB 1.429 33.240 31.823 -0.019 0.000 0.985 200 V HN 0.203 nan 8.190 nan 0.000 0.443 201 P HA 0.156 nan 4.420 nan 0.000 0.231 201 P C 0.222 177.517 177.300 -0.008 0.000 1.811 201 P CA -0.155 62.948 63.100 0.005 0.000 1.051 201 P CB 0.048 31.754 31.700 0.009 0.000 1.951 202 S N 0.967 116.648 115.700 -0.031 0.000 2.573 202 S HA 0.017 4.457 4.470 -0.050 0.000 0.277 202 S C 0.611 175.157 174.600 -0.091 0.000 1.346 202 S CA -0.050 58.055 58.200 -0.159 0.000 1.034 202 S CB -0.505 62.553 63.200 -0.237 0.000 0.879 202 S HN 0.537 nan 8.310 nan 0.000 0.528 203 H N -1.266 117.841 119.070 0.062 0.000 2.862 203 H HA -0.136 4.390 4.556 -0.049 0.000 0.290 203 H C 0.468 175.833 175.328 0.061 0.000 1.211 203 H CA 1.236 57.315 56.048 0.052 0.000 1.140 203 H CB -2.749 27.032 29.762 0.031 0.000 1.341 203 H HN 1.078 nan 8.280 nan 0.000 0.392 204 T N -4.557 110.066 114.554 0.116 0.000 2.901 204 T HA 0.450 4.770 4.350 -0.050 0.000 0.293 204 T C -2.175 172.602 174.700 0.129 0.000 1.084 204 T CA -1.912 60.255 62.100 0.110 0.000 1.008 204 T CB 3.367 72.274 68.868 0.064 0.000 1.170 204 T HN -0.318 nan 8.240 nan 0.000 0.509 205 P HA 0.025 nan 4.420 nan 0.000 0.220 205 P C 1.465 178.776 177.300 0.020 0.000 1.144 205 P CA 0.821 63.962 63.100 0.069 0.000 0.800 205 P CB -0.141 31.583 31.700 0.040 0.000 0.772 206 L N -2.206 119.033 121.223 0.025 0.000 2.456 206 L HA -0.063 4.247 4.340 -0.050 0.000 0.224 206 L C 1.780 178.652 176.870 0.004 0.000 1.148 206 L CA 0.827 55.670 54.840 0.005 0.000 0.825 206 L CB -0.638 41.425 42.059 0.007 0.000 0.937 206 L HN 0.059 nan 8.230 nan 0.000 0.450 207 M N -1.018 118.600 119.600 0.030 0.000 2.431 207 M HA 0.035 4.485 4.480 -0.050 0.000 0.237 207 M C 1.822 178.142 176.300 0.033 0.000 1.130 207 M CA 0.354 55.678 55.300 0.041 0.000 1.002 207 M CB -0.305 32.333 32.600 0.063 0.000 1.524 207 M HN 0.084 nan 8.290 nan 0.000 0.482 208 R N 1.763 122.225 120.500 -0.064 0.000 2.081 208 R HA -0.126 4.185 4.340 -0.050 0.000 0.235 208 R C 1.359 177.558 176.300 -0.169 0.000 1.131 208 R CA 1.902 57.848 56.100 -0.256 0.000 0.960 208 R CB -0.251 29.822 30.300 -0.379 0.000 0.856 208 R HN 0.230 nan 8.270 nan 0.000 0.436 209 D N -0.179 120.151 120.400 -0.116 0.000 2.149 209 D HA -0.043 4.567 4.640 -0.050 0.000 0.201 209 D C 1.693 177.928 176.300 -0.108 0.000 0.972 209 D CA 1.496 55.430 54.000 -0.109 0.000 0.835 209 D CB -0.331 40.412 40.800 -0.095 0.000 0.966 209 D HN 0.358 nan 8.370 nan 0.000 0.476 210 A N 1.286 124.068 122.820 -0.064 0.000 1.940 210 A HA -0.115 4.175 4.320 -0.050 0.000 0.219 210 A C 2.324 179.900 177.584 -0.014 0.000 1.176 210 A CA 2.172 54.185 52.037 -0.040 0.000 0.631 210 A CB -0.622 18.416 19.000 0.062 0.000 0.814 210 A HN 0.239 nan 8.150 nan 0.000 0.446 211 A N 0.282 123.128 122.820 0.043 0.000 1.933 211 A HA -0.201 4.090 4.320 -0.050 0.000 0.218 211 A C 1.914 179.522 177.584 0.040 0.000 1.175 211 A CA 1.774 53.879 52.037 0.114 0.000 0.628 211 A CB -0.589 18.583 19.000 0.287 0.000 0.814 211 A HN 0.559 nan 8.150 nan 0.000 0.444 212 N N -0.042 118.635 118.700 -0.038 0.000 2.188 212 N HA -0.153 4.557 4.740 -0.050 0.000 0.184 212 N C 1.887 177.318 175.510 -0.132 0.000 1.018 212 N CA 1.557 54.563 53.050 -0.072 0.000 0.858 212 N CB -0.492 37.939 38.487 -0.093 0.000 0.989 212 N HN 0.678 nan 8.380 nan 0.000 0.426 213 Q N 0.250 119.889 119.800 -0.268 0.000 2.084 213 Q HA -0.106 4.204 4.340 -0.050 0.000 0.202 213 Q C 2.057 177.857 176.000 -0.333 0.000 0.978 213 Q CA 0.867 56.344 55.803 -0.543 0.000 0.844 213 Q CB -0.216 27.784 28.738 -1.230 0.000 0.898 213 Q HN 0.212 nan 8.270 nan 0.000 0.426 214 L N 0.647 121.829 121.223 -0.068 0.000 2.012 214 L HA -0.112 4.199 4.340 -0.050 0.000 0.210 214 L C 2.136 179.100 176.870 0.158 0.000 1.073 214 L CA 2.376 57.357 54.840 0.235 0.000 0.748 214 L CB -1.081 41.127 42.059 0.248 0.000 0.891 214 L HN 0.200 nan 8.230 nan 0.000 0.431 215 G N -1.201 107.643 108.800 0.073 0.000 2.469 215 G HA2 -0.285 3.645 3.960 -0.050 0.000 0.219 215 G HA3 -0.285 3.645 3.960 -0.050 0.000 0.219 215 G C 1.430 176.355 174.900 0.041 0.000 1.150 215 G CA 0.951 46.076 45.100 0.042 0.000 0.763 215 G HN 0.577 nan 8.290 nan 0.000 0.561 216 E N 0.527 120.739 120.200 0.020 0.000 2.106 216 E HA -0.003 4.317 4.350 -0.050 0.000 0.192 216 E C 2.933 179.592 176.600 0.098 0.000 0.984 216 E CA 0.675 57.093 56.400 0.031 0.000 0.806 216 E CB -0.186 29.505 29.700 -0.014 0.000 0.750 216 E HN 0.423 nan 8.360 nan 0.000 0.458 217 A N 1.213 124.126 122.820 0.155 0.000 1.902 217 A HA -0.181 4.109 4.320 -0.050 0.000 0.217 217 A C 2.165 179.894 177.584 0.242 0.000 1.181 217 A CA 1.327 53.497 52.037 0.222 0.000 0.623 217 A CB -0.426 18.759 19.000 0.307 0.000 0.818 217 A HN 0.137 nan 8.150 nan 0.000 0.443 218 M N -0.680 119.079 119.600 0.266 0.000 2.175 218 M HA -0.111 4.339 4.480 -0.050 0.000 0.264 218 M C 2.350 178.883 176.300 0.388 0.000 1.063 218 M CA 1.305 56.853 55.300 0.414 0.000 1.119 218 M CB -0.330 32.486 32.600 0.360 0.000 1.377 218 M HN 0.471 nan 8.290 nan 0.000 0.415 219 A N 0.057 122.985 122.820 0.179 0.000 2.168 219 A HA 0.089 4.379 4.320 -0.050 0.000 0.215 219 A C 2.136 179.812 177.584 0.153 0.000 1.152 219 A CA 1.357 53.458 52.037 0.106 0.000 0.716 219 A CB -0.976 18.038 19.000 0.024 0.000 0.794 219 A HN 0.554 nan 8.150 nan 0.000 0.465 220 G N -0.805 108.104 108.800 0.182 0.000 2.880 220 G HA2 0.337 4.267 3.960 -0.050 0.000 0.209 220 G HA3 0.337 4.267 3.960 -0.050 0.000 0.209 220 G C 0.530 175.533 174.900 0.171 0.000 1.157 220 G CA -0.080 45.113 45.100 0.154 0.000 0.779 220 G HN 0.395 nan 8.290 nan 0.000 0.539 221 L N 0.212 121.587 121.223 0.253 0.000 2.387 221 L HA 0.460 4.770 4.340 -0.050 0.000 0.266 221 L C 0.516 177.486 176.870 0.167 0.000 1.059 221 L CA -0.759 54.181 54.840 0.167 0.000 0.801 221 L CB 1.749 43.858 42.059 0.084 0.000 1.223 221 L HN -0.037 nan 8.230 nan 0.000 0.456 222 S N 0.262 115.943 115.700 -0.032 0.000 2.474 222 S HA 0.320 4.760 4.470 -0.050 0.000 0.276 222 S C -1.304 173.046 174.600 -0.417 0.000 1.227 222 S CA -0.470 57.651 58.200 -0.132 0.000 1.050 222 S CB 0.013 63.126 63.200 -0.144 0.000 0.939 222 S HN 0.339 nan 8.310 nan 0.000 0.490 223 W N 4.711 125.807 121.300 -0.340 0.000 2.475 223 W HA 0.470 5.100 4.660 -0.050 0.000 0.317 223 W C 0.383 176.656 176.519 -0.409 0.000 1.046 223 W CA -0.636 56.539 57.345 -0.283 0.000 1.215 223 W CB 0.854 30.244 29.460 -0.117 0.000 1.335 223 W HN 0.618 nan 8.180 nan 0.000 0.471 224 H N 1.466 120.619 119.070 0.139 0.000 2.616 224 H HA 0.626 5.152 4.556 -0.050 0.000 0.353 224 H C -0.092 175.298 175.328 0.103 0.000 1.170 224 H CA -1.034 55.069 56.048 0.092 0.000 1.212 224 H CB 1.373 31.153 29.762 0.029 0.000 1.653 224 H HN 0.496 nan 8.280 nan 0.000 0.537 225 A N 3.294 126.236 122.820 0.203 0.000 2.520 225 A HA 0.187 4.477 4.320 -0.050 0.000 0.245 225 A C -1.986 175.666 177.584 0.113 0.000 1.072 225 A CA -0.946 51.170 52.037 0.132 0.000 0.761 225 A CB -0.568 18.491 19.000 0.098 0.000 1.004 225 A HN 0.397 nan 8.150 nan 0.000 0.499 226 P HA 0.150 nan 4.420 nan 0.000 0.276 226 P C -0.236 177.095 177.300 0.052 0.000 1.230 226 P CA 0.005 63.143 63.100 0.063 0.000 0.776 226 P CB 0.917 32.648 31.700 0.052 0.000 0.888 227 Q N 1.332 121.160 119.800 0.047 0.000 2.331 227 Q HA 0.173 4.483 4.340 -0.050 0.000 0.203 227 Q C 0.408 176.441 176.000 0.055 0.000 0.944 227 Q CA 0.839 56.674 55.803 0.054 0.000 0.892 227 Q CB 0.058 28.837 28.738 0.069 0.000 0.983 227 Q HN 0.510 nan 8.270 nan 0.000 0.482 228 I N 0.682 121.278 120.570 0.042 0.000 2.607 228 I HA 0.330 4.470 4.170 -0.050 0.000 0.290 228 I C -2.585 173.546 176.117 0.024 0.000 1.129 228 I CA -2.758 58.566 61.300 0.041 0.000 1.042 228 I CB 2.326 40.359 38.000 0.054 0.000 1.242 228 I HN -0.239 nan 8.210 nan 0.000 0.421 229 P HA 0.174 nan 4.420 nan 0.000 0.271 229 P C -0.871 176.444 177.300 0.024 0.000 1.218 229 P CA -0.276 62.836 63.100 0.020 0.000 0.780 229 P CB 0.799 32.505 31.700 0.010 0.000 0.901 230 V N 3.932 123.863 119.914 0.028 0.000 2.357 230 V HA 0.143 4.233 4.120 -0.050 0.000 0.284 230 V C 0.172 176.292 176.094 0.044 0.000 1.018 230 V CA -0.748 61.575 62.300 0.040 0.000 0.841 230 V CB 1.705 33.544 31.823 0.026 0.000 0.991 230 V HN 0.241 nan 8.190 nan 0.000 0.437 231 V N 6.094 126.031 119.914 0.039 0.000 2.439 231 V HA 0.171 4.261 4.120 -0.050 0.000 0.271 231 V C 0.439 176.566 176.094 0.055 0.000 1.040 231 V CA -0.081 62.230 62.300 0.020 0.000 1.002 231 V CB 0.524 32.333 31.823 -0.024 0.000 1.000 231 V HN 0.874 nan 8.190 nan 0.000 0.477 232 Q N 3.243 123.092 119.800 0.082 0.000 2.230 232 Q HA 0.310 4.620 4.340 -0.050 0.000 0.248 232 Q C 0.791 176.833 176.000 0.069 0.000 0.915 232 Q CA -0.422 55.433 55.803 0.088 0.000 0.900 232 Q CB 1.436 30.244 28.738 0.117 0.000 1.229 232 Q HN 0.687 nan 8.270 nan 0.000 0.439 233 N N 0.183 118.914 118.700 0.051 0.000 2.244 233 N HA -0.160 4.551 4.740 -0.050 0.000 0.183 233 N C 1.619 177.135 175.510 0.010 0.000 1.016 233 N CA 0.465 53.536 53.050 0.034 0.000 0.866 233 N CB 0.183 38.661 38.487 -0.016 0.000 0.980 233 N HN 0.264 nan 8.380 nan 0.000 0.430 234 V N 1.948 121.863 119.914 0.001 0.000 2.515 234 V HA -0.156 3.934 4.120 -0.050 0.000 0.250 234 V C 0.652 176.752 176.094 0.011 0.000 1.058 234 V CA 2.095 64.385 62.300 -0.017 0.000 1.064 234 V CB -0.178 31.603 31.823 -0.070 0.000 0.675 234 V HN 0.459 nan 8.190 nan 0.000 0.461 235 D N -1.944 118.483 120.400 0.045 0.000 2.563 235 D HA 0.263 4.873 4.640 -0.050 0.000 0.256 235 D C 0.619 176.921 176.300 0.003 0.000 1.400 235 D CA 0.487 54.507 54.000 0.032 0.000 0.800 235 D CB -0.121 40.720 40.800 0.069 0.000 1.145 235 D HN 0.735 nan 8.370 nan 0.000 0.501 236 A N 0.421 123.242 122.820 0.002 0.000 2.822 236 A HA -0.259 4.031 4.320 -0.050 0.000 0.287 236 A C 0.019 177.567 177.584 -0.059 0.000 1.479 236 A CA 1.052 53.063 52.037 -0.043 0.000 0.779 236 A CB -2.146 16.806 19.000 -0.080 0.000 1.022 236 A HN 0.458 nan 8.150 nan 0.000 0.532 237 R N -1.377 119.095 120.500 -0.048 0.000 2.795 237 R HA 0.621 4.931 4.340 -0.050 0.000 0.275 237 R C -0.345 175.849 176.300 -0.177 0.000 0.981 237 R CA -0.848 55.157 56.100 -0.158 0.000 0.917 237 R CB 1.897 32.018 30.300 -0.298 0.000 1.202 237 R HN 0.198 nan 8.270 nan 0.000 0.469 238 V N 2.227 122.025 119.914 -0.194 0.000 2.614 238 V HA 0.119 4.209 4.120 -0.050 0.000 0.291 238 V C -0.306 175.592 176.094 -0.328 0.000 1.049 238 V CA -0.020 62.197 62.300 -0.139 0.000 1.038 238 V CB 0.707 32.483 31.823 -0.078 0.000 0.980 238 V HN 0.624 nan 8.190 nan 0.000 0.481 239 H N 1.560 120.615 119.070 -0.025 0.000 2.524 239 H HA 0.475 5.000 4.556 -0.050 0.000 0.353 239 H C -0.855 174.460 175.328 -0.022 0.000 1.136 239 H CA -0.750 55.281 56.048 -0.029 0.000 1.193 239 H CB 1.209 30.946 29.762 -0.042 0.000 1.558 239 H HN 0.572 nan 8.280 nan 0.000 0.515 240 D N 2.206 122.650 120.400 0.074 0.000 2.329 240 D HA 0.429 5.039 4.640 -0.050 0.000 0.232 240 D C 0.632 176.951 176.300 0.033 0.000 1.088 240 D CA 0.346 54.368 54.000 0.036 0.000 0.835 240 D CB 1.389 42.195 40.800 0.009 0.000 1.078 240 D HN 0.915 nan 8.370 nan 0.000 0.495 241 G N 1.348 110.166 108.800 0.031 0.000 2.699 241 G HA2 -0.230 3.700 3.960 -0.050 0.000 0.686 241 G HA3 -0.230 3.700 3.960 -0.050 0.000 0.686 241 G C 0.873 175.763 174.900 -0.017 0.000 1.301 241 G CA -0.042 45.067 45.100 0.014 0.000 0.816 241 G HN 0.325 nan 8.290 nan 0.000 0.595 242 S N 0.127 115.805 115.700 -0.036 0.000 2.353 242 S HA -0.026 4.414 4.470 -0.050 0.000 0.222 242 S C 2.939 177.379 174.600 -0.267 0.000 1.035 242 S CA 2.764 60.884 58.200 -0.134 0.000 1.025 242 S CB -0.568 62.568 63.200 -0.106 0.000 0.902 242 S HN 2.201 nan 8.310 nan 0.000 0.440 243 A N 1.333 124.042 122.820 -0.186 0.000 1.908 243 A HA 0.117 4.408 4.320 -0.050 0.000 0.218 243 A C 2.485 179.961 177.584 -0.179 0.000 1.181 243 A CA 2.128 54.052 52.037 -0.188 0.000 0.627 243 A CB -1.417 17.515 19.000 -0.114 0.000 0.818 243 A HN 0.836 nan 8.150 nan 0.000 0.445 244 A N -0.383 122.365 122.820 -0.119 0.000 1.897 244 A HA 0.029 4.319 4.320 -0.050 0.000 0.215 244 A C 2.119 179.595 177.584 -0.180 0.000 1.181 244 A CA 1.309 53.289 52.037 -0.095 0.000 0.620 244 A CB -0.537 18.479 19.000 0.026 0.000 0.821 244 A HN 0.481 nan 8.150 nan 0.000 0.443 245 I N -0.675 119.807 120.570 -0.147 0.000 2.179 245 I HA -0.288 3.852 4.170 -0.050 0.000 0.242 245 I C 2.784 178.730 176.117 -0.285 0.000 1.088 245 I CA 1.474 62.674 61.300 -0.167 0.000 1.357 245 I CB -0.339 37.627 38.000 -0.058 0.000 1.051 245 I HN 0.282 nan 8.210 nan 0.000 0.409 246 R N 0.117 120.360 120.500 -0.429 0.000 2.081 246 R HA -0.236 4.074 4.340 -0.050 0.000 0.235 246 R C 2.317 178.461 176.300 -0.261 0.000 1.131 246 R CA 1.474 57.298 56.100 -0.459 0.000 0.960 246 R CB -0.396 29.509 30.300 -0.657 0.000 0.856 246 R HN 0.281 nan 8.270 nan 0.000 0.436 247 Q N 0.873 120.532 119.800 -0.235 0.000 2.124 247 Q HA -0.090 4.220 4.340 -0.050 0.000 0.202 247 Q C 1.876 177.758 176.000 -0.196 0.000 0.977 247 Q CA 2.030 57.731 55.803 -0.170 0.000 0.850 247 Q CB -0.241 28.411 28.738 -0.142 0.000 0.901 247 Q HN 0.345 nan 8.270 nan 0.000 0.429 248 A N -0.223 122.411 122.820 -0.311 0.000 2.015 248 A HA -0.069 4.221 4.320 -0.050 0.000 0.219 248 A C 2.037 179.494 177.584 -0.212 0.000 1.163 248 A CA 1.171 52.992 52.037 -0.360 0.000 0.646 248 A CB -0.553 18.041 19.000 -0.676 0.000 0.806 248 A HN 0.446 nan 8.150 nan 0.000 0.448 249 L N -0.907 120.215 121.223 -0.169 0.000 2.109 249 L HA -0.102 4.208 4.340 -0.050 0.000 0.207 249 L C 2.465 179.345 176.870 0.017 0.000 1.086 249 L CA 0.629 55.425 54.840 -0.073 0.000 0.760 249 L CB -0.464 41.558 42.059 -0.061 0.000 0.910 249 L HN 0.220 nan 8.230 nan 0.000 0.437 250 V N 0.075 119.985 119.914 -0.007 0.000 2.261 250 V HA -0.281 3.810 4.120 -0.050 0.000 0.246 250 V C 2.362 178.458 176.094 0.003 0.000 1.047 250 V CA 1.914 64.249 62.300 0.058 0.000 1.015 250 V CB -0.451 31.408 31.823 0.060 0.000 0.642 250 V HN 0.451 nan 8.190 nan 0.000 0.446 251 E N -0.407 119.708 120.200 -0.142 0.000 2.110 251 E HA -0.294 4.026 4.350 -0.050 0.000 0.193 251 E C 2.294 178.598 176.600 -0.493 0.000 0.988 251 E CA 1.217 57.326 56.400 -0.485 0.000 0.804 251 E CB -0.216 29.306 29.700 -0.296 0.000 0.745 251 E HN 0.583 nan 8.360 nan 0.000 0.458 252 Q N 0.643 120.331 119.800 -0.187 0.000 2.173 252 Q HA -0.239 4.071 4.340 -0.050 0.000 0.208 252 Q C 2.235 178.284 176.000 0.082 0.000 0.989 252 Q CA 1.189 56.977 55.803 -0.026 0.000 0.872 252 Q CB -0.086 28.688 28.738 0.060 0.000 0.909 252 Q HN 0.246 nan 8.270 nan 0.000 0.420 253 L N 0.216 121.446 121.223 0.012 0.000 2.141 253 L HA -0.166 4.144 4.340 -0.050 0.000 0.209 253 L C 1.681 178.566 176.870 0.024 0.000 1.094 253 L CA 1.586 56.437 54.840 0.018 0.000 0.763 253 L CB -0.243 41.876 42.059 0.101 0.000 0.908 253 L HN 0.446 nan 8.230 nan 0.000 0.437 254 Y N -3.703 116.630 120.300 0.055 0.000 2.481 254 Y HA 0.524 5.044 4.550 -0.049 0.000 0.247 254 Y C 0.087 176.043 175.900 0.094 0.000 1.151 254 Y CA -1.064 57.063 58.100 0.046 0.000 1.238 254 Y CB -0.340 38.133 38.460 0.023 0.000 1.179 254 Y HN -0.151 nan 8.280 nan 0.000 0.524 255 L N 2.471 123.646 121.223 -0.079 0.000 2.319 255 L HA 0.581 4.892 4.340 -0.050 0.000 0.267 255 L C -2.466 174.469 176.870 0.108 0.000 1.011 255 L CA -2.635 52.207 54.840 0.002 0.000 0.818 255 L CB 2.012 43.985 42.059 -0.143 0.000 1.316 255 L HN -0.211 nan 8.230 nan 0.000 0.432 256 P HA 0.023 nan 4.420 nan 0.000 0.268 256 P C -0.533 176.779 177.300 0.019 0.000 1.205 256 P CA -0.167 62.992 63.100 0.098 0.000 0.771 256 P CB 0.568 32.411 31.700 0.237 0.000 0.858 257 V N 4.887 124.698 119.914 -0.172 0.000 2.446 257 V HA -0.022 4.068 4.120 -0.050 0.000 0.276 257 V C 1.178 177.314 176.094 0.071 0.000 1.030 257 V CA 0.423 62.595 62.300 -0.213 0.000 1.033 257 V CB -0.223 31.280 31.823 -0.534 0.000 0.993 257 V HN 0.439 nan 8.190 nan 0.000 0.477 258 Q N 5.398 125.257 119.800 0.099 0.000 3.150 258 Q HA 0.024 4.334 4.340 -0.050 0.000 0.297 258 Q C 0.944 177.021 176.000 0.129 0.000 1.382 258 Q CA -0.087 55.801 55.803 0.142 0.000 1.059 258 Q CB 0.244 29.000 28.738 0.031 0.000 1.559 258 Q HN 0.975 nan 8.270 nan 0.000 0.548 259 W N 2.086 123.394 121.300 0.012 0.000 2.381 259 W HA -0.170 4.455 4.660 -0.059 0.000 0.301 259 W C 0.822 177.369 176.519 0.046 0.000 1.205 259 W CA 1.582 58.934 57.345 0.012 0.000 1.285 259 W CB 0.269 29.778 29.460 0.082 0.000 1.133 259 W HN 0.273 nan 8.180 nan 0.000 0.521 260 T N 0.455 115.035 114.554 0.043 0.000 2.665 260 T HA -0.207 4.114 4.350 -0.050 0.000 0.268 260 T C 1.836 176.431 174.700 -0.174 0.000 1.035 260 T CA 2.128 64.185 62.100 -0.073 0.000 1.151 260 T CB -1.057 67.835 68.868 0.041 0.000 0.862 260 T HN 0.331 nan 8.240 nan 0.000 0.438 261 G N 0.153 108.873 108.800 -0.134 0.000 2.440 261 G HA2 -0.243 3.687 3.960 -0.050 0.000 0.218 261 G HA3 -0.243 3.687 3.960 -0.050 0.000 0.218 261 G C 1.923 176.701 174.900 -0.204 0.000 1.154 261 G CA 1.087 46.099 45.100 -0.148 0.000 0.767 261 G HN 0.550 nan 8.290 nan 0.000 0.552 262 C N -0.209 118.921 119.300 -0.284 0.000 2.429 262 C HA 0.008 4.438 4.460 -0.050 0.000 0.277 262 C C 3.093 177.818 174.990 -0.441 0.000 1.262 262 C CA 0.755 59.558 59.018 -0.358 0.000 1.733 262 C CB -0.866 26.597 27.740 -0.462 0.000 2.010 262 C HN 0.291 nan 8.230 nan 0.000 0.483 263 V N 0.350 119.900 119.914 -0.606 0.000 2.358 263 V HA -0.254 3.837 4.120 -0.050 0.000 0.246 263 V C 2.431 178.374 176.094 -0.251 0.000 1.047 263 V CA 1.861 63.884 62.300 -0.461 0.000 1.035 263 V CB -0.841 30.692 31.823 -0.484 0.000 0.658 263 V HN 0.604 nan 8.190 nan 0.000 0.452 264 Q N -0.168 119.504 119.800 -0.213 0.000 2.124 264 Q HA -0.176 4.134 4.340 -0.050 0.000 0.202 264 Q C 2.396 178.321 176.000 -0.125 0.000 0.977 264 Q CA 1.748 57.468 55.803 -0.139 0.000 0.850 264 Q CB -0.402 28.266 28.738 -0.116 0.000 0.901 264 Q HN 0.689 nan 8.270 nan 0.000 0.429 265 A N 0.788 123.522 122.820 -0.143 0.000 1.898 265 A HA -0.149 4.141 4.320 -0.050 0.000 0.216 265 A C 2.052 179.573 177.584 -0.105 0.000 1.181 265 A CA 0.985 52.952 52.037 -0.116 0.000 0.620 265 A CB -0.637 18.292 19.000 -0.118 0.000 0.819 265 A HN 0.274 nan 8.150 nan 0.000 0.442 266 L N -0.664 120.484 121.223 -0.125 0.000 1.989 266 L HA -0.249 4.061 4.340 -0.050 0.000 0.211 266 L C 3.134 179.955 176.870 -0.081 0.000 1.071 266 L CA 1.357 56.137 54.840 -0.099 0.000 0.749 266 L CB -0.674 41.317 42.059 -0.114 0.000 0.890 266 L HN 0.436 nan 8.230 nan 0.000 0.431 267 A N 0.103 122.870 122.820 -0.088 0.000 1.940 267 A HA -0.231 4.059 4.320 -0.050 0.000 0.219 267 A C 2.493 180.043 177.584 -0.058 0.000 1.176 267 A CA 2.069 54.065 52.037 -0.068 0.000 0.631 267 A CB -0.761 18.200 19.000 -0.066 0.000 0.814 267 A HN 0.551 nan 8.150 nan 0.000 0.446 268 S N -0.816 114.846 115.700 -0.063 0.000 2.474 268 S HA -0.130 4.310 4.470 -0.050 0.000 0.235 268 S C 1.441 176.012 174.600 -0.048 0.000 0.997 268 S CA 1.213 59.381 58.200 -0.054 0.000 0.949 268 S CB -0.332 62.833 63.200 -0.058 0.000 0.766 268 S HN 0.680 nan 8.310 nan 0.000 0.517 269 Q N 0.348 120.118 119.800 -0.051 0.000 2.222 269 Q HA 0.369 4.679 4.340 -0.050 0.000 0.206 269 Q C 1.002 176.979 176.000 -0.038 0.000 0.877 269 Q CA 0.183 55.960 55.803 -0.043 0.000 0.958 269 Q CB 0.442 29.153 28.738 -0.045 0.000 1.075 269 Q HN 0.765 nan 8.270 nan 0.000 0.483 270 G N 0.820 109.596 108.800 -0.039 0.000 2.175 270 G HA2 -0.205 3.726 3.960 -0.050 0.000 0.244 270 G HA3 -0.205 3.726 3.960 -0.050 0.000 0.244 270 G C 0.141 175.015 174.900 -0.043 0.000 0.982 270 G CA -0.523 44.555 45.100 -0.036 0.000 0.641 270 G HN 0.275 nan 8.290 nan 0.000 0.527 271 I N 2.294 122.834 120.570 -0.051 0.000 2.533 271 I HA 0.278 4.418 4.170 -0.050 0.000 0.284 271 I C 1.738 177.816 176.117 -0.065 0.000 1.109 271 I CA 1.501 62.763 61.300 -0.063 0.000 1.412 271 I CB 0.728 38.690 38.000 -0.064 0.000 1.396 271 I HN 0.374 nan 8.210 nan 0.000 0.543 272 T N 3.701 118.206 114.554 -0.082 0.000 2.975 272 T HA 0.298 4.618 4.350 -0.050 0.000 0.261 272 T C 0.690 175.338 174.700 -0.087 0.000 0.984 272 T CA -0.298 61.762 62.100 -0.065 0.000 0.911 272 T CB 0.459 69.298 68.868 -0.048 0.000 1.127 272 T HN 0.532 nan 8.240 nan 0.000 0.514 273 R N 0.576 120.965 120.500 -0.187 0.000 2.575 273 R HA 0.748 5.058 4.340 -0.050 0.000 0.293 273 R C -1.453 174.662 176.300 -0.309 0.000 0.983 273 R CA -0.617 55.289 56.100 -0.324 0.000 0.887 273 R CB 2.215 31.994 30.300 -0.868 0.000 1.184 273 R HN 0.281 nan 8.270 nan 0.000 0.445 274 I N 1.903 122.394 120.570 -0.132 0.000 2.478 274 I HA 0.444 4.585 4.170 -0.050 0.000 0.287 274 I C -0.363 175.752 176.117 -0.003 0.000 1.042 274 I CA -0.904 60.348 61.300 -0.079 0.000 1.067 274 I CB 2.179 40.169 38.000 -0.016 0.000 1.233 274 I HN 0.639 nan 8.210 nan 0.000 0.431 275 A N 4.919 127.601 122.820 -0.229 0.000 2.301 275 A HA 0.426 4.716 4.320 -0.050 0.000 0.312 275 A C -0.189 177.076 177.584 -0.531 0.000 1.182 275 A CA -0.410 51.359 52.037 -0.446 0.000 0.826 275 A CB 0.713 18.998 19.000 -1.192 0.000 1.134 275 A HN 0.784 nan 8.150 nan 0.000 0.501 276 E N 1.866 121.867 120.200 -0.331 0.000 2.044 276 E HA 0.267 4.587 4.350 -0.050 0.000 0.282 276 E C -0.936 175.480 176.600 -0.307 0.000 1.031 276 E CA -0.335 55.906 56.400 -0.264 0.000 0.824 276 E CB 0.527 30.162 29.700 -0.110 0.000 1.076 276 E HN 0.612 nan 8.360 nan 0.000 0.395 277 C N 5.410 124.460 119.300 -0.418 0.000 2.138 277 C HA 0.810 5.240 4.460 -0.050 0.000 0.398 277 C C 0.373 175.402 174.990 0.066 0.000 1.029 277 C CA 0.662 59.541 59.018 -0.232 0.000 1.426 277 C CB -1.881 25.685 27.740 -0.290 0.000 1.652 277 C HN 0.877 nan 8.230 nan 0.000 0.486 278 G N 5.724 114.585 108.800 0.101 0.000 2.356 278 G HA2 0.271 4.201 3.960 -0.050 0.000 0.288 278 G HA3 0.271 4.201 3.960 -0.050 0.000 0.288 278 G C -3.410 171.559 174.900 0.116 0.000 1.302 278 G CA -0.642 44.558 45.100 0.167 0.000 0.887 278 G HN 0.285 nan 8.290 nan 0.000 0.521 279 P HA 0.505 nan 4.420 nan 0.000 0.274 279 P C 0.831 178.158 177.300 0.045 0.000 1.237 279 P CA 1.490 64.645 63.100 0.092 0.000 0.793 279 P CB 1.079 32.842 31.700 0.105 0.000 0.977 280 G N 1.780 110.599 108.800 0.032 0.000 2.782 280 G HA2 -0.186 3.744 3.960 -0.050 0.000 0.228 280 G HA3 -0.186 3.744 3.960 -0.050 0.000 0.228 280 G C -0.165 174.733 174.900 -0.002 0.000 1.372 280 G CA 0.243 45.347 45.100 0.007 0.000 0.862 280 G HN 0.818 nan 8.290 nan 0.000 0.547 281 K N -1.227 119.165 120.400 -0.013 0.000 2.644 281 K HA 0.529 4.819 4.320 -0.050 0.000 0.198 281 K C 1.343 177.930 176.600 -0.022 0.000 1.113 281 K CA 0.410 56.688 56.287 -0.014 0.000 1.073 281 K CB 0.613 33.110 32.500 -0.005 0.000 0.811 281 K HN 0.377 nan 8.250 nan 0.000 0.508 282 V N 1.458 121.344 119.914 -0.047 0.000 2.295 282 V HA -0.230 3.860 4.120 -0.050 0.000 0.246 282 V C 2.208 178.262 176.094 -0.066 0.000 1.049 282 V CA 1.558 63.815 62.300 -0.071 0.000 1.024 282 V CB -0.492 31.255 31.823 -0.126 0.000 0.648 282 V HN 0.368 nan 8.190 nan 0.000 0.447 283 L N -0.127 121.047 121.223 -0.082 0.000 2.093 283 L HA -0.128 4.182 4.340 -0.050 0.000 0.208 283 L C 2.640 179.581 176.870 0.118 0.000 1.085 283 L CA 1.475 56.309 54.840 -0.009 0.000 0.755 283 L CB -0.741 41.303 42.059 -0.025 0.000 0.904 283 L HN 0.308 nan 8.230 nan 0.000 0.435 284 S N 0.366 116.102 115.700 0.060 0.000 2.370 284 S HA -0.148 4.292 4.470 -0.050 0.000 0.226 284 S C 2.061 176.704 174.600 0.072 0.000 1.033 284 S CA 1.329 59.569 58.200 0.067 0.000 1.011 284 S CB -0.614 62.603 63.200 0.029 0.000 0.852 284 S HN 0.621 nan 8.310 nan 0.000 0.457 285 G N 1.749 110.580 108.800 0.052 0.000 2.418 285 G HA2 -0.133 3.797 3.960 -0.050 0.000 0.217 285 G HA3 -0.133 3.797 3.960 -0.050 0.000 0.217 285 G C 1.333 176.282 174.900 0.081 0.000 1.158 285 G CA 0.654 45.784 45.100 0.050 0.000 0.771 285 G HN 0.441 nan 8.290 nan 0.000 0.545 286 L N 0.020 121.313 121.223 0.117 0.000 2.017 286 L HA -0.040 4.270 4.340 -0.050 0.000 0.208 286 L C 2.859 179.851 176.870 0.203 0.000 1.073 286 L CA 0.760 55.715 54.840 0.192 0.000 0.745 286 L CB -0.438 41.804 42.059 0.305 0.000 0.894 286 L HN 0.176 nan 8.230 nan 0.000 0.432 287 I N -0.095 120.605 120.570 0.217 0.000 2.208 287 I HA -0.307 3.834 4.170 -0.050 0.000 0.245 287 I C 2.540 178.706 176.117 0.083 0.000 1.097 287 I CA 1.457 62.843 61.300 0.143 0.000 1.363 287 I CB -0.291 37.792 38.000 0.139 0.000 1.051 287 I HN 0.206 nan 8.210 nan 0.000 0.413 288 K N 0.079 120.526 120.400 0.079 0.000 2.209 288 K HA -0.214 4.077 4.320 -0.050 0.000 0.204 288 K C 2.215 178.845 176.600 0.050 0.000 1.048 288 K CA 1.069 57.389 56.287 0.056 0.000 0.940 288 K CB -0.144 32.386 32.500 0.050 0.000 0.729 288 K HN 0.087 nan 8.250 nan 0.000 0.451 289 R N 1.297 121.834 120.500 0.062 0.000 2.127 289 R HA 0.081 4.392 4.340 -0.050 0.000 0.217 289 R C 1.800 178.130 176.300 0.050 0.000 1.074 289 R CA 0.867 57.000 56.100 0.056 0.000 0.991 289 R CB -0.163 30.177 30.300 0.067 0.000 0.895 289 R HN 0.108 nan 8.270 nan 0.000 0.450 290 I N -0.538 120.064 120.570 0.053 0.000 2.233 290 I HA -0.077 4.064 4.170 -0.050 0.000 0.243 290 I C 0.170 176.290 176.117 0.005 0.000 1.093 290 I CA 1.117 62.433 61.300 0.026 0.000 1.380 290 I CB 0.066 38.069 38.000 0.005 0.000 1.067 290 I HN 0.111 nan 8.210 nan 0.000 0.413 291 D N -0.046 120.358 120.400 0.007 0.000 2.375 291 D HA 0.139 4.749 4.640 -0.050 0.000 0.241 291 D C 0.222 176.529 176.300 0.011 0.000 1.361 291 D CA -0.283 53.717 54.000 -0.001 0.000 0.995 291 D CB 1.079 41.867 40.800 -0.019 0.000 1.312 291 D HN -0.058 nan 8.370 nan 0.000 0.576 292 K N 0.514 120.923 120.400 0.014 0.000 2.442 292 K HA -0.052 4.239 4.320 -0.050 0.000 0.198 292 K C 1.694 178.306 176.600 0.021 0.000 1.042 292 K CA 0.929 57.228 56.287 0.020 0.000 0.958 292 K CB 0.248 32.759 32.500 0.018 0.000 0.766 292 K HN 0.345 nan 8.250 nan 0.000 0.474 293 S N 0.321 116.030 115.700 0.015 0.000 2.501 293 S HA 0.062 4.503 4.470 -0.050 0.000 0.220 293 S C 0.784 175.398 174.600 0.023 0.000 0.997 293 S CA -0.224 57.986 58.200 0.017 0.000 0.919 293 S CB -0.227 62.978 63.200 0.008 0.000 0.778 293 S HN 0.072 nan 8.310 nan 0.000 0.523 294 L N 2.571 123.806 121.223 0.020 0.000 2.426 294 L HA 0.311 4.621 4.340 -0.050 0.000 0.271 294 L C 0.132 177.038 176.870 0.060 0.000 1.169 294 L CA -0.333 54.522 54.840 0.025 0.000 0.836 294 L CB 0.199 42.264 42.059 0.010 0.000 1.112 294 L HN 0.134 nan 8.230 nan 0.000 0.465 295 D N 3.012 123.466 120.400 0.090 0.000 2.468 295 D HA 0.352 4.962 4.640 -0.050 0.000 0.218 295 D C -0.419 176.021 176.300 0.232 0.000 1.155 295 D CA -0.173 53.934 54.000 0.178 0.000 0.924 295 D CB 0.888 41.852 40.800 0.272 0.000 1.029 295 D HN 0.515 nan 8.370 nan 0.000 0.515 296 A N 4.861 127.775 122.820 0.158 0.000 2.260 296 A HA 0.672 4.962 4.320 -0.050 0.000 0.314 296 A C 0.015 177.664 177.584 0.109 0.000 1.257 296 A CA -0.695 51.424 52.037 0.138 0.000 0.871 296 A CB 0.616 19.668 19.000 0.088 0.000 1.166 296 A HN 0.540 nan 8.150 nan 0.000 0.522 297 R N 3.417 123.983 120.500 0.109 0.000 2.532 297 R HA 0.455 4.766 4.340 -0.050 0.000 0.297 297 R C -2.945 173.311 176.300 -0.074 0.000 0.984 297 R CA -1.825 54.258 56.100 -0.028 0.000 0.884 297 R CB 2.638 32.812 30.300 -0.210 0.000 1.182 297 R HN 0.525 nan 8.270 nan 0.000 0.442 298 P HA 0.104 nan 4.420 nan 0.000 0.274 298 P C -0.084 177.184 177.300 -0.054 0.000 1.231 298 P CA -0.145 62.920 63.100 -0.058 0.000 0.790 298 P CB 1.047 32.734 31.700 -0.021 0.000 0.951 299 L N 0.876 122.088 121.223 -0.019 0.000 2.959 299 L HA 0.243 4.553 4.340 -0.050 0.000 0.259 299 L C 2.068 179.043 176.870 0.176 0.000 1.185 299 L CA 0.008 54.912 54.840 0.107 0.000 0.998 299 L CB -0.154 41.973 42.059 0.114 0.000 1.337 299 L HN 0.301 nan 8.230 nan 0.000 0.555 300 A N 0.315 123.199 122.820 0.107 0.000 2.121 300 A HA -0.006 4.284 4.320 -0.050 0.000 0.218 300 A C 1.194 178.849 177.584 0.118 0.000 1.154 300 A CA 1.579 53.683 52.037 0.112 0.000 0.679 300 A CB -0.465 18.581 19.000 0.077 0.000 0.795 300 A HN 0.427 nan 8.150 nan 0.000 0.458 301 T N -6.721 107.908 114.554 0.125 0.000 2.896 301 T HA 0.543 4.863 4.350 -0.050 0.000 0.297 301 T C -2.513 172.276 174.700 0.148 0.000 1.108 301 T CA -1.626 60.541 62.100 0.111 0.000 1.004 301 T CB 1.871 70.786 68.868 0.077 0.000 1.159 301 T HN -0.154 nan 8.240 nan 0.000 0.499 302 P HA -0.073 nan 4.420 nan 0.000 0.215 302 P C 1.643 179.042 177.300 0.165 0.000 1.157 302 P CA 1.862 65.055 63.100 0.154 0.000 0.874 302 P CB -0.218 31.541 31.700 0.098 0.000 0.790 303 A N -0.574 122.308 122.820 0.103 0.000 1.929 303 A HA -0.175 4.116 4.320 -0.050 0.000 0.216 303 A C 1.981 179.601 177.584 0.060 0.000 1.176 303 A CA 1.799 53.878 52.037 0.070 0.000 0.628 303 A CB -1.193 17.830 19.000 0.038 0.000 0.816 303 A HN 0.091 nan 8.150 nan 0.000 0.444 304 D N -1.670 118.772 120.400 0.071 0.000 2.123 304 D HA -0.115 4.495 4.640 -0.050 0.000 0.200 304 D C 1.676 178.006 176.300 0.050 0.000 0.976 304 D CA 1.324 55.343 54.000 0.031 0.000 0.831 304 D CB -0.430 40.388 40.800 0.030 0.000 0.974 304 D HN 0.578 nan 8.370 nan 0.000 0.469 305 Y N 1.961 122.286 120.300 0.040 0.000 2.097 305 Y HA -0.245 4.273 4.550 -0.053 0.000 0.282 305 Y C 2.321 178.281 175.900 0.100 0.000 1.152 305 Y CA 2.106 60.270 58.100 0.107 0.000 1.136 305 Y CB -0.325 38.220 38.460 0.142 0.000 0.975 305 Y HN -0.053 nan 8.280 nan 0.000 0.498 306 A N 0.015 122.918 122.820 0.140 0.000 1.933 306 A HA -0.085 4.205 4.320 -0.050 0.000 0.218 306 A C 2.455 179.986 177.584 -0.088 0.000 1.175 306 A CA 1.640 53.692 52.037 0.026 0.000 0.628 306 A CB -1.699 17.357 19.000 0.095 0.000 0.814 306 A HN 0.619 nan 8.150 nan 0.000 0.444 307 G N -0.506 108.242 108.800 -0.087 0.000 2.418 307 G HA2 0.007 3.937 3.960 -0.050 0.000 0.217 307 G HA3 0.007 3.937 3.960 -0.050 0.000 0.217 307 G C 1.736 176.472 174.900 -0.273 0.000 1.158 307 G CA 1.446 46.458 45.100 -0.147 0.000 0.771 307 G HN 0.770 nan 8.290 nan 0.000 0.545 308 A N 0.322 122.942 122.820 -0.333 0.000 1.873 308 A HA 0.129 4.420 4.320 -0.050 0.000 0.215 308 A C 2.340 179.775 177.584 -0.249 0.000 1.186 308 A CA 1.513 53.213 52.037 -0.562 0.000 0.616 308 A CB -0.510 18.195 19.000 -0.493 0.000 0.823 308 A HN 0.370 nan 8.150 nan 0.000 0.442 309 L N 0.275 121.401 121.223 -0.163 0.000 2.079 309 L HA -0.195 4.115 4.340 -0.050 0.000 0.210 309 L C 1.870 178.629 176.870 -0.186 0.000 1.081 309 L CA 2.671 57.335 54.840 -0.292 0.000 0.752 309 L CB -0.555 41.187 42.059 -0.529 0.000 0.896 309 L HN 0.567 nan 8.230 nan 0.000 0.433 310 D N -1.386 118.914 120.400 -0.167 0.000 2.120 310 D HA -0.077 4.533 4.640 -0.050 0.000 0.202 310 D C 2.141 178.379 176.300 -0.103 0.000 0.972 310 D CA 1.072 55.000 54.000 -0.120 0.000 0.837 310 D CB 0.016 40.755 40.800 -0.102 0.000 0.989 310 D HN 0.341 nan 8.370 nan 0.000 0.469 311 A N -0.242 122.471 122.820 -0.179 0.000 2.015 311 A HA -0.068 4.222 4.320 -0.050 0.000 0.219 311 A C 0.408 178.030 177.584 0.063 0.000 1.163 311 A CA 0.642 52.585 52.037 -0.157 0.000 0.646 311 A CB -0.339 18.454 19.000 -0.346 0.000 0.806 311 A HN 0.415 nan 8.150 nan 0.000 0.448 312 W N -0.247 121.074 121.300 0.035 0.000 1.770 312 W HA 0.648 5.315 4.660 0.012 0.000 0.299 312 W C 0.048 176.561 176.519 -0.009 0.000 0.803 312 W CA -1.487 55.896 57.345 0.063 0.000 2.429 312 W CB -1.010 28.573 29.460 0.206 0.000 2.381 312 W HN 0.329 nan 8.180 nan 0.000 0.496 313 A N 1.571 124.414 122.820 0.038 0.000 2.457 313 A HA 0.503 4.794 4.320 -0.050 0.000 0.298 313 A C -0.531 176.890 177.584 -0.273 0.000 1.288 313 A CA 0.720 52.696 52.037 -0.102 0.000 0.956 313 A CB -0.232 18.699 19.000 -0.116 0.000 1.135 313 A HN 0.593 nan 8.150 nan 0.000 0.535 314 H N 0.000 119.083 119.070 0.022 0.000 2.539 314 H HA 0.000 4.528 4.556 -0.047 0.000 0.296 314 H CA 0.000 56.048 56.048 0.000 0.000 1.023 314 H CB 0.000 29.780 29.762 0.030 0.000 1.292 314 H HN 0.000 nan 8.280 nan 0.000 0.496