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 1he5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAVKKIAIFG ATGQTGLTTL AQAVQAGYEV TVLVRDSSRL PSEGPRPAHV DATA SEQUENCE VVGDVLQAAD VDKTVAGQDA VIVLLGTRND LSPTTVMSEG ARNIVAAMKA DATA SEQUENCE HGVDKVVACT SAFLLWDPTK VPPRLQAVTD DHIRMHKVLR ESGLKYVAVM DATA SEQUENCE PPHIGDQPLT GAYTVTLDGR GPSRVISKHD LGHFMLRCLT TDEYDGHSTY DATA SEQUENCE PSHQY 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 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 A N 1.588 124.421 122.820 0.021 0.000 2.304 2 A HA 0.864 5.149 4.320 -0.058 0.000 0.271 2 A C 0.360 177.979 177.584 0.058 0.000 1.091 2 A CA -0.462 51.596 52.037 0.035 0.000 0.812 2 A CB 0.501 19.511 19.000 0.017 0.000 1.056 2 A HN 2.236 nan 8.150 nan 0.000 0.489 3 V N 1.512 121.487 119.914 0.101 0.000 2.540 3 V HA 0.056 4.141 4.120 -0.058 0.000 0.297 3 V C 1.159 177.373 176.094 0.200 0.000 1.024 3 V CA 1.111 63.502 62.300 0.151 0.000 1.105 3 V CB 0.771 32.704 31.823 0.183 0.000 0.938 3 V HN 1.096 nan 8.190 nan 0.000 0.482 4 K N 3.893 124.388 120.400 0.158 0.000 2.424 4 K HA 0.280 4.566 4.320 -0.058 0.000 0.200 4 K C 0.473 177.204 176.600 0.219 0.000 1.279 4 K CA 0.680 57.051 56.287 0.140 0.000 0.918 4 K CB 0.441 32.969 32.500 0.046 0.000 1.287 4 K HN 0.556 nan 8.250 nan 0.000 0.502 5 K N 1.539 122.028 120.400 0.148 0.000 2.213 5 K HA 0.406 4.691 4.320 -0.058 0.000 0.270 5 K C -0.529 176.121 176.600 0.082 0.000 1.002 5 K CA -0.582 55.774 56.287 0.116 0.000 0.868 5 K CB 1.496 34.038 32.500 0.070 0.000 1.093 5 K HN 0.229 nan 8.250 nan 0.000 0.454 6 I N -1.229 119.370 120.570 0.050 0.000 2.828 6 I HA 0.728 4.864 4.170 -0.058 0.000 0.302 6 I C -0.962 175.129 176.117 -0.043 0.000 1.101 6 I CA -1.207 60.080 61.300 -0.022 0.000 1.031 6 I CB 2.260 40.185 38.000 -0.123 0.000 1.231 6 I HN 0.496 nan 8.210 nan 0.000 0.427 7 A N 5.890 128.675 122.820 -0.058 0.000 2.305 7 A HA 0.838 5.123 4.320 -0.058 0.000 0.322 7 A C -0.616 176.862 177.584 -0.176 0.000 1.187 7 A CA -0.629 51.313 52.037 -0.157 0.000 0.825 7 A CB 0.747 19.640 19.000 -0.177 0.000 1.164 7 A HN 0.701 nan 8.150 nan 0.000 0.498 8 I N 1.813 122.214 120.570 -0.282 0.000 2.406 8 I HA 0.377 4.512 4.170 -0.058 0.000 0.290 8 I C -1.202 174.689 176.117 -0.377 0.000 0.999 8 I CA -0.223 60.956 61.300 -0.202 0.000 1.124 8 I CB 1.551 39.478 38.000 -0.122 0.000 1.289 8 I HN 0.544 nan 8.210 nan 0.000 0.441 9 F N 2.929 122.867 119.950 -0.019 0.000 2.421 9 F HA 0.545 5.037 4.527 -0.059 0.000 0.337 9 F C 1.182 176.976 175.800 -0.010 0.000 1.105 9 F CA -0.376 57.617 58.000 -0.012 0.000 1.049 9 F CB 1.801 40.796 39.000 -0.009 0.000 1.139 9 F HN 0.692 nan 8.300 nan 0.000 0.479 10 G N 1.421 110.303 108.800 0.137 0.000 2.160 10 G HA2 -0.225 3.700 3.960 -0.058 0.000 0.244 10 G HA3 -0.225 3.700 3.960 -0.058 0.000 0.244 10 G C 0.892 175.807 174.900 0.025 0.000 1.022 10 G CA 0.204 45.349 45.100 0.075 0.000 0.741 10 G HN 1.087 nan 8.290 nan 0.000 0.508 11 A N -0.344 122.472 122.820 -0.006 0.000 2.172 11 A HA 0.287 4.573 4.320 -0.058 0.000 0.216 11 A C 2.369 179.944 177.584 -0.015 0.000 1.154 11 A CA 2.393 54.416 52.037 -0.024 0.000 0.701 11 A CB -0.424 18.544 19.000 -0.052 0.000 0.789 11 A HN 1.471 nan 8.150 nan 0.000 0.465 12 T N -3.151 111.399 114.554 -0.007 0.000 3.107 12 T HA 0.382 4.697 4.350 -0.058 0.000 0.249 12 T C 0.988 175.686 174.700 -0.004 0.000 1.096 12 T CA 0.301 62.398 62.100 -0.005 0.000 1.012 12 T CB 0.027 68.894 68.868 -0.002 0.000 0.977 12 T HN 0.348 nan 8.240 nan 0.000 0.527 13 G N 0.665 109.464 108.800 -0.003 0.000 2.588 13 G HA2 0.322 4.247 3.960 -0.058 0.000 0.281 13 G HA3 0.322 4.247 3.960 -0.058 0.000 0.281 13 G C 0.609 175.495 174.900 -0.023 0.000 1.236 13 G CA -0.255 44.841 45.100 -0.007 0.000 0.969 13 G HN 0.331 nan 8.290 nan 0.000 0.504 14 Q N -1.287 118.491 119.800 -0.036 0.000 2.045 14 Q HA -0.163 4.143 4.340 -0.058 0.000 0.206 14 Q C 2.277 178.223 176.000 -0.089 0.000 0.991 14 Q CA 2.476 58.240 55.803 -0.065 0.000 0.851 14 Q CB -0.448 28.244 28.738 -0.078 0.000 0.911 14 Q HN 0.542 nan 8.270 nan 0.000 0.418 15 T N -0.382 114.122 114.554 -0.083 0.000 2.942 15 T HA 0.019 4.334 4.350 -0.058 0.000 0.265 15 T C 1.629 176.298 174.700 -0.052 0.000 1.062 15 T CA 0.776 62.822 62.100 -0.091 0.000 1.139 15 T CB -0.456 68.360 68.868 -0.086 0.000 0.883 15 T HN 0.587 nan 8.240 nan 0.000 0.468 16 G N 1.719 110.499 108.800 -0.033 0.000 2.440 16 G HA2 -0.155 3.771 3.960 -0.058 0.000 0.218 16 G HA3 -0.155 3.771 3.960 -0.058 0.000 0.218 16 G C 1.469 176.359 174.900 -0.017 0.000 1.154 16 G CA 0.532 45.620 45.100 -0.020 0.000 0.767 16 G HN 0.426 nan 8.290 nan 0.000 0.552 17 L N -0.028 121.187 121.223 -0.015 0.000 2.046 17 L HA -0.069 4.236 4.340 -0.058 0.000 0.208 17 L C 3.108 179.990 176.870 0.020 0.000 1.077 17 L CA 1.660 56.500 54.840 -0.001 0.000 0.747 17 L CB -0.531 41.529 42.059 0.001 0.000 0.896 17 L HN 0.328 nan 8.230 nan 0.000 0.432 18 T N -1.676 112.895 114.554 0.028 0.000 2.942 18 T HA -0.129 4.186 4.350 -0.058 0.000 0.265 18 T C 1.803 176.548 174.700 0.074 0.000 1.062 18 T CA 1.708 63.865 62.100 0.096 0.000 1.139 18 T CB -0.075 68.905 68.868 0.186 0.000 0.883 18 T HN 0.308 nan 8.240 nan 0.000 0.468 19 T N 2.634 117.205 114.554 0.028 0.000 2.746 19 T HA -0.061 4.254 4.350 -0.058 0.000 0.267 19 T C 1.762 176.462 174.700 0.000 0.000 1.039 19 T CA 1.413 63.519 62.100 0.010 0.000 1.142 19 T CB -0.481 68.373 68.868 -0.023 0.000 0.866 19 T HN 0.278 nan 8.240 nan 0.000 0.444 20 L N 1.690 122.910 121.223 -0.005 0.000 1.994 20 L HA 0.058 4.364 4.340 -0.058 0.000 0.208 20 L C 2.618 179.495 176.870 0.013 0.000 1.071 20 L CA 2.108 56.943 54.840 -0.010 0.000 0.745 20 L CB -1.224 40.824 42.059 -0.018 0.000 0.892 20 L HN 0.208 nan 8.230 nan 0.000 0.431 21 A N -0.977 121.859 122.820 0.026 0.000 1.883 21 A HA -0.275 4.010 4.320 -0.058 0.000 0.217 21 A C 2.201 179.814 177.584 0.048 0.000 1.186 21 A CA 1.991 54.048 52.037 0.034 0.000 0.624 21 A CB -0.699 18.326 19.000 0.041 0.000 0.822 21 A HN 0.703 nan 8.150 nan 0.000 0.444 22 Q N -0.762 119.077 119.800 0.064 0.000 2.124 22 Q HA -0.091 4.214 4.340 -0.058 0.000 0.202 22 Q C 2.428 178.487 176.000 0.097 0.000 0.977 22 Q CA 1.316 57.168 55.803 0.082 0.000 0.850 22 Q CB -0.387 28.413 28.738 0.104 0.000 0.901 22 Q HN 0.695 nan 8.270 nan 0.000 0.429 23 A N 0.361 123.230 122.820 0.081 0.000 1.902 23 A HA -0.134 4.152 4.320 -0.058 0.000 0.217 23 A C 2.325 180.032 177.584 0.205 0.000 1.181 23 A CA 1.327 53.452 52.037 0.146 0.000 0.623 23 A CB -0.632 18.363 19.000 -0.007 0.000 0.818 23 A HN 0.209 nan 8.150 nan 0.000 0.443 24 V N -0.252 119.721 119.914 0.099 0.000 2.358 24 V HA -0.248 3.837 4.120 -0.058 0.000 0.246 24 V C 2.704 178.830 176.094 0.054 0.000 1.047 24 V CA 2.241 64.583 62.300 0.069 0.000 1.035 24 V CB -0.734 31.105 31.823 0.026 0.000 0.658 24 V HN 0.672 nan 8.190 nan 0.000 0.452 25 Q N 0.740 120.571 119.800 0.052 0.000 2.170 25 Q HA -0.090 4.216 4.340 -0.058 0.000 0.203 25 Q C 1.989 178.007 176.000 0.030 0.000 0.976 25 Q CA 1.876 57.700 55.803 0.034 0.000 0.858 25 Q CB -0.524 28.236 28.738 0.036 0.000 0.907 25 Q HN 0.619 nan 8.270 nan 0.000 0.433 26 A N -1.412 121.444 122.820 0.061 0.000 2.167 26 A HA 0.364 4.649 4.320 -0.058 0.000 0.214 26 A C 1.531 179.050 177.584 -0.108 0.000 1.151 26 A CA 0.996 53.045 52.037 0.020 0.000 0.735 26 A CB -0.377 18.696 19.000 0.121 0.000 0.802 26 A HN 0.639 nan 8.150 nan 0.000 0.467 27 G N -2.997 105.756 108.800 -0.078 0.000 2.192 27 G HA2 -0.207 3.719 3.960 -0.058 0.000 0.193 27 G HA3 -0.207 3.719 3.960 -0.058 0.000 0.193 27 G C -0.034 174.754 174.900 -0.187 0.000 0.999 27 G CA -0.060 44.949 45.100 -0.151 0.000 0.659 27 G HN 0.341 nan 8.290 nan 0.000 0.503 28 Y N 1.045 121.337 120.300 -0.015 0.000 2.326 28 Y HA 0.470 4.985 4.550 -0.059 0.000 0.333 28 Y C 0.981 176.873 175.900 -0.015 0.000 1.240 28 Y CA 0.027 58.119 58.100 -0.012 0.000 1.365 28 Y CB 0.731 39.182 38.460 -0.015 0.000 1.289 28 Y HN 0.198 nan 8.280 nan 0.000 0.548 29 E N 2.335 122.633 120.200 0.164 0.000 2.044 29 E HA 0.402 4.717 4.350 -0.058 0.000 0.282 29 E C -1.647 175.020 176.600 0.111 0.000 1.031 29 E CA -0.362 56.097 56.400 0.099 0.000 0.824 29 E CB 0.450 30.211 29.700 0.101 0.000 1.076 29 E HN 0.414 nan 8.360 nan 0.000 0.395 30 V N 4.263 124.212 119.914 0.058 0.000 2.435 30 V HA 0.302 4.387 4.120 -0.058 0.000 0.290 30 V C 0.114 176.226 176.094 0.030 0.000 1.030 30 V CA -0.679 61.639 62.300 0.030 0.000 0.881 30 V CB 1.870 33.692 31.823 -0.002 0.000 0.983 30 V HN 0.671 nan 8.190 nan 0.000 0.445 31 T N 4.511 119.078 114.554 0.022 0.000 2.824 31 T HA 0.646 4.961 4.350 -0.058 0.000 0.280 31 T C -0.308 174.316 174.700 -0.126 0.000 0.995 31 T CA -0.405 61.696 62.100 0.002 0.000 1.009 31 T CB 1.587 70.450 68.868 -0.009 0.000 0.955 31 T HN 0.723 nan 8.240 nan 0.000 0.452 32 V N 1.710 121.547 119.914 -0.127 0.000 2.769 32 V HA 0.833 4.919 4.120 -0.058 0.000 0.312 32 V C -0.924 175.047 176.094 -0.206 0.000 1.061 32 V CA -1.269 60.909 62.300 -0.202 0.000 0.931 32 V CB 1.710 33.457 31.823 -0.127 0.000 1.010 32 V HN 0.673 nan 8.190 nan 0.000 0.433 33 L N 5.644 126.693 121.223 -0.290 0.000 2.287 33 L HA 0.840 5.146 4.340 -0.058 0.000 0.287 33 L C -0.292 176.545 176.870 -0.055 0.000 1.022 33 L CA -0.126 54.626 54.840 -0.146 0.000 0.814 33 L CB 1.322 43.318 42.059 -0.106 0.000 1.217 33 L HN 0.974 nan 8.230 nan 0.000 0.420 34 V N 2.446 122.347 119.914 -0.022 0.000 2.789 34 V HA 0.615 4.700 4.120 -0.058 0.000 0.311 34 V C 0.856 176.957 176.094 0.011 0.000 1.073 34 V CA -0.740 61.558 62.300 -0.003 0.000 0.921 34 V CB 1.812 33.627 31.823 -0.012 0.000 1.009 34 V HN 0.788 nan 8.190 nan 0.000 0.426 35 R N 0.752 121.263 120.500 0.018 0.000 2.115 35 R HA 0.116 4.422 4.340 -0.058 0.000 0.226 35 R C 0.010 176.316 176.300 0.011 0.000 1.100 35 R CA 1.408 57.518 56.100 0.018 0.000 0.980 35 R CB 0.186 30.498 30.300 0.020 0.000 0.875 35 R HN 0.904 nan 8.270 nan 0.000 0.445 36 D N -0.582 119.823 120.400 0.007 0.000 2.476 36 D HA 0.037 4.642 4.640 -0.058 0.000 0.251 36 D C 0.345 176.646 176.300 0.001 0.000 1.291 36 D CA -0.270 53.733 54.000 0.005 0.000 0.939 36 D CB 1.466 42.269 40.800 0.005 0.000 1.221 36 D HN -0.021 nan 8.370 nan 0.000 0.567 37 S N 1.579 117.279 115.700 -0.001 0.000 2.474 37 S HA -0.154 4.281 4.470 -0.058 0.000 0.235 37 S C 1.748 176.345 174.600 -0.003 0.000 0.997 37 S CA 0.996 59.194 58.200 -0.004 0.000 0.949 37 S CB -0.296 62.901 63.200 -0.004 0.000 0.766 37 S HN 0.378 nan 8.310 nan 0.000 0.517 38 S N 1.703 117.402 115.700 -0.001 0.000 2.507 38 S HA 0.052 4.488 4.470 -0.058 0.000 0.235 38 S C 1.643 176.242 174.600 -0.001 0.000 0.988 38 S CA 0.020 58.220 58.200 -0.001 0.000 0.944 38 S CB -0.466 62.735 63.200 0.000 0.000 0.762 38 S HN 0.607 nan 8.310 nan 0.000 0.526 39 R N 0.082 120.581 120.500 -0.001 0.000 2.310 39 R HA 0.353 4.659 4.340 -0.058 0.000 0.202 39 R C -0.122 176.176 176.300 -0.003 0.000 0.933 39 R CA 0.022 56.121 56.100 -0.001 0.000 1.054 39 R CB -0.144 30.156 30.300 0.000 0.000 0.985 39 R HN 0.412 nan 8.270 nan 0.000 0.489 40 L N 2.716 123.936 121.223 -0.005 0.000 2.334 40 L HA 0.322 4.628 4.340 -0.058 0.000 0.277 40 L C -1.836 175.031 176.870 -0.005 0.000 1.075 40 L CA -2.133 52.703 54.840 -0.008 0.000 0.804 40 L CB 0.858 42.909 42.059 -0.013 0.000 1.174 40 L HN -0.116 nan 8.230 nan 0.000 0.438 41 P HA 0.155 nan 4.420 nan 0.000 0.276 41 P C -0.045 177.253 177.300 -0.004 0.000 1.244 41 P CA -0.531 62.568 63.100 -0.002 0.000 0.801 41 P CB 1.429 33.131 31.700 0.002 0.000 1.006 42 S N -0.095 115.603 115.700 -0.003 0.000 2.404 42 S HA 0.020 4.455 4.470 -0.058 0.000 0.223 42 S C 0.680 175.278 174.600 -0.004 0.000 1.040 42 S CA 0.117 58.314 58.200 -0.005 0.000 0.957 42 S CB -0.439 62.758 63.200 -0.004 0.000 0.826 42 S HN 0.496 nan 8.310 nan 0.000 0.491 43 E N 1.282 121.481 120.200 -0.002 0.000 2.374 43 E HA 0.495 4.811 4.350 -0.058 0.000 0.260 43 E C 0.695 177.295 176.600 -0.001 0.000 1.101 43 E CA 0.235 56.634 56.400 -0.001 0.000 0.907 43 E CB 0.594 30.295 29.700 0.000 0.000 1.014 43 E HN 0.570 nan 8.360 nan 0.000 0.427 44 G N 1.782 110.581 108.800 -0.001 0.000 2.725 44 G HA2 -0.190 3.735 3.960 -0.058 0.000 0.220 44 G HA3 -0.190 3.735 3.960 -0.058 0.000 0.220 44 G C -2.558 172.341 174.900 -0.002 0.000 1.357 44 G CA -1.130 43.970 45.100 0.000 0.000 0.866 44 G HN 0.443 nan 8.290 nan 0.000 0.548 45 P HA 0.409 nan 4.420 nan 0.000 0.269 45 P C -0.204 177.091 177.300 -0.008 0.000 1.209 45 P CA 0.048 63.147 63.100 -0.002 0.000 0.776 45 P CB 0.476 32.180 31.700 0.008 0.000 0.876 46 R N 2.747 123.236 120.500 -0.018 0.000 2.670 46 R HA 0.481 4.786 4.340 -0.058 0.000 0.289 46 R C -2.469 173.805 176.300 -0.043 0.000 0.965 46 R CA -2.091 53.992 56.100 -0.029 0.000 0.899 46 R CB 1.013 31.293 30.300 -0.033 0.000 1.173 46 R HN 0.373 nan 8.270 nan 0.000 0.456 47 P HA 0.088 nan 4.420 nan 0.000 0.272 47 P C 0.168 177.390 177.300 -0.130 0.000 1.223 47 P CA -0.104 62.954 63.100 -0.069 0.000 0.784 47 P CB 0.680 32.345 31.700 -0.058 0.000 0.923 48 A N 2.210 124.907 122.820 -0.204 0.000 1.968 48 A HA -0.053 4.233 4.320 -0.058 0.000 0.217 48 A C 0.749 177.916 177.584 -0.695 0.000 1.169 48 A CA 1.187 52.947 52.037 -0.462 0.000 0.638 48 A CB -0.607 18.061 19.000 -0.553 0.000 0.812 48 A HN 0.662 nan 8.150 nan 0.000 0.446 49 H N -1.775 117.275 119.070 -0.033 0.000 2.856 49 H HA 0.515 5.037 4.556 -0.058 0.000 0.355 49 H C -1.709 173.588 175.328 -0.053 0.000 1.079 49 H CA -0.702 55.322 56.048 -0.040 0.000 1.240 49 H CB 1.586 31.321 29.762 -0.045 0.000 1.701 49 H HN -0.037 nan 8.280 nan 0.000 0.527 50 V N 3.508 123.458 119.914 0.059 0.000 2.444 50 V HA 0.225 4.310 4.120 -0.058 0.000 0.294 50 V C 0.025 176.123 176.094 0.006 0.000 1.022 50 V CA -0.779 61.526 62.300 0.008 0.000 0.850 50 V CB 1.964 33.783 31.823 -0.007 0.000 0.992 50 V HN 0.461 nan 8.190 nan 0.000 0.426 51 V N 5.823 125.727 119.914 -0.018 0.000 2.370 51 V HA 0.406 4.491 4.120 -0.058 0.000 0.283 51 V C 0.023 176.111 176.094 -0.011 0.000 1.023 51 V CA -0.615 61.675 62.300 -0.016 0.000 0.857 51 V CB 1.828 33.635 31.823 -0.028 0.000 0.985 51 V HN 0.605 nan 8.190 nan 0.000 0.443 52 V N 4.995 124.908 119.914 -0.001 0.000 2.432 52 V HA 0.927 5.012 4.120 -0.058 0.000 0.275 52 V C 0.776 176.878 176.094 0.013 0.000 1.043 52 V CA 0.855 63.158 62.300 0.004 0.000 0.925 52 V CB 0.656 32.482 31.823 0.005 0.000 0.985 52 V HN 1.187 nan 8.190 nan 0.000 0.466 53 G N 3.967 112.780 108.800 0.021 0.000 2.344 53 G HA2 0.255 4.181 3.960 -0.058 0.000 0.282 53 G HA3 0.255 4.181 3.960 -0.058 0.000 0.282 53 G C -2.070 172.857 174.900 0.045 0.000 1.281 53 G CA -0.487 44.631 45.100 0.031 0.000 0.877 53 G HN 0.552 nan 8.290 nan 0.000 0.494 54 D N -0.725 119.707 120.400 0.053 0.000 2.646 54 D HA 0.411 5.016 4.640 -0.058 0.000 0.245 54 D C 0.967 177.310 176.300 0.072 0.000 1.099 54 D CA -0.424 53.609 54.000 0.055 0.000 0.849 54 D CB 2.502 43.322 40.800 0.033 0.000 1.448 54 D HN 0.301 nan 8.370 nan 0.000 0.489 55 V N 4.396 124.360 119.914 0.083 0.000 3.078 55 V HA -0.094 3.991 4.120 -0.058 0.000 0.265 55 V C 1.863 177.957 176.094 0.000 0.000 1.122 55 V CA 1.265 63.601 62.300 0.059 0.000 1.141 55 V CB -0.299 31.550 31.823 0.044 0.000 0.735 55 V HN 0.554 nan 8.190 nan 0.000 0.498 56 L N -0.485 120.743 121.223 0.008 0.000 2.558 56 L HA 0.152 4.457 4.340 -0.058 0.000 0.225 56 L C 0.702 177.572 176.870 -0.000 0.000 1.128 56 L CA 0.247 55.084 54.840 -0.006 0.000 0.868 56 L CB -0.143 41.914 42.059 -0.003 0.000 1.006 56 L HN 0.295 nan 8.230 nan 0.000 0.454 57 Q N 0.085 119.893 119.800 0.013 0.000 2.368 57 Q HA 0.306 4.611 4.340 -0.058 0.000 0.256 57 Q C 0.897 176.908 176.000 0.020 0.000 0.980 57 Q CA 0.022 55.835 55.803 0.016 0.000 0.887 57 Q CB 1.951 30.703 28.738 0.023 0.000 1.221 57 Q HN 0.141 nan 8.270 nan 0.000 0.458 58 A N 3.034 125.861 122.820 0.011 0.000 1.908 58 A HA -0.213 4.073 4.320 -0.058 0.000 0.218 58 A C 1.904 179.508 177.584 0.033 0.000 1.181 58 A CA 2.144 54.189 52.037 0.013 0.000 0.627 58 A CB -0.296 18.707 19.000 0.005 0.000 0.818 58 A HN 0.754 nan 8.150 nan 0.000 0.445 59 A N -0.263 122.576 122.820 0.032 0.000 1.969 59 A HA -0.127 4.159 4.320 -0.058 0.000 0.218 59 A C 1.694 179.306 177.584 0.047 0.000 1.169 59 A CA 1.757 53.817 52.037 0.040 0.000 0.635 59 A CB -0.446 18.572 19.000 0.029 0.000 0.810 59 A HN 0.475 nan 8.150 nan 0.000 0.445 60 D N -0.252 120.178 120.400 0.050 0.000 2.149 60 D HA -0.073 4.532 4.640 -0.058 0.000 0.201 60 D C 2.045 178.405 176.300 0.101 0.000 0.972 60 D CA 1.265 55.302 54.000 0.062 0.000 0.835 60 D CB -0.414 40.424 40.800 0.062 0.000 0.966 60 D HN 0.224 nan 8.370 nan 0.000 0.476 61 V N 1.374 121.359 119.914 0.118 0.000 2.343 61 V HA -0.200 3.885 4.120 -0.058 0.000 0.247 61 V C 2.208 178.395 176.094 0.155 0.000 1.051 61 V CA 1.632 64.041 62.300 0.183 0.000 1.036 61 V CB -0.365 31.495 31.823 0.061 0.000 0.654 61 V HN 0.209 nan 8.190 nan 0.000 0.451 62 D N 0.168 120.630 120.400 0.104 0.000 2.104 62 D HA -0.207 4.398 4.640 -0.058 0.000 0.194 62 D C 2.184 178.498 176.300 0.023 0.000 0.994 62 D CA 1.311 55.380 54.000 0.114 0.000 0.830 62 D CB 0.058 40.945 40.800 0.144 0.000 0.959 62 D HN 0.417 nan 8.370 nan 0.000 0.452 63 K N -0.352 120.059 120.400 0.018 0.000 2.147 63 K HA -0.085 4.200 4.320 -0.058 0.000 0.205 63 K C 2.093 178.653 176.600 -0.066 0.000 1.049 63 K CA 1.095 57.361 56.287 -0.034 0.000 0.936 63 K CB 0.009 32.502 32.500 -0.011 0.000 0.722 63 K HN 0.147 nan 8.250 nan 0.000 0.446 64 T N 0.427 114.975 114.554 -0.010 0.000 2.937 64 T HA -0.026 4.289 4.350 -0.058 0.000 0.260 64 T C 1.914 176.592 174.700 -0.037 0.000 1.051 64 T CA 0.654 62.730 62.100 -0.040 0.000 1.141 64 T CB 0.151 69.004 68.868 -0.025 0.000 0.879 64 T HN -0.063 nan 8.240 nan 0.000 0.459 65 V N 1.439 121.368 119.914 0.025 0.000 2.951 65 V HA 0.267 4.353 4.120 -0.058 0.000 0.255 65 V C 1.487 177.486 176.094 -0.160 0.000 1.088 65 V CA 0.053 62.367 62.300 0.023 0.000 1.109 65 V CB -0.923 30.976 31.823 0.126 0.000 0.724 65 V HN 0.481 nan 8.190 nan 0.000 0.471 66 A N 0.628 123.201 122.820 -0.412 0.000 2.566 66 A HA 0.394 4.679 4.320 -0.058 0.000 0.245 66 A C 1.624 179.045 177.584 -0.271 0.000 1.056 66 A CA 0.890 52.529 52.037 -0.664 0.000 0.757 66 A CB -0.762 17.839 19.000 -0.665 0.000 0.979 66 A HN 1.395 nan 8.150 nan 0.000 0.508 67 G N 1.179 109.886 108.800 -0.156 0.000 2.176 67 G HA2 -0.207 3.719 3.960 -0.058 0.000 0.253 67 G HA3 -0.207 3.719 3.960 -0.058 0.000 0.253 67 G C 0.221 175.101 174.900 -0.033 0.000 0.979 67 G CA 0.451 45.510 45.100 -0.069 0.000 0.641 67 G HN 0.893 nan 8.290 nan 0.000 0.530 68 Q N 0.265 120.049 119.800 -0.026 0.000 2.317 68 Q HA 0.419 4.725 4.340 -0.058 0.000 0.229 68 Q C 0.665 176.683 176.000 0.029 0.000 0.984 68 Q CA -0.236 55.570 55.803 0.005 0.000 0.911 68 Q CB 0.811 29.555 28.738 0.010 0.000 1.217 68 Q HN 0.271 nan 8.270 nan 0.000 0.501 69 D N -0.616 119.808 120.400 0.039 0.000 2.301 69 D HA 0.254 4.859 4.640 -0.058 0.000 0.206 69 D C -0.033 176.292 176.300 0.043 0.000 0.979 69 D CA 0.559 54.587 54.000 0.047 0.000 0.874 69 D CB 0.709 41.546 40.800 0.062 0.000 0.968 69 D HN 0.491 nan 8.370 nan 0.000 0.510 70 A N -0.224 122.616 122.820 0.034 0.000 2.610 70 A HA 0.591 4.877 4.320 -0.058 0.000 0.291 70 A C -1.570 176.031 177.584 0.028 0.000 1.086 70 A CA -0.545 51.508 52.037 0.026 0.000 0.677 70 A CB 1.502 20.504 19.000 0.003 0.000 1.278 70 A HN -0.124 nan 8.150 nan 0.000 0.414 71 V N 1.597 121.540 119.914 0.047 0.000 2.656 71 V HA 0.514 4.599 4.120 -0.058 0.000 0.307 71 V C -0.974 175.163 176.094 0.073 0.000 1.051 71 V CA -0.539 61.819 62.300 0.096 0.000 0.893 71 V CB 1.688 33.613 31.823 0.170 0.000 0.999 71 V HN 0.682 nan 8.190 nan 0.000 0.426 72 I N 4.623 125.236 120.570 0.071 0.000 2.404 72 I HA 0.497 4.633 4.170 -0.058 0.000 0.293 72 I C -0.226 175.976 176.117 0.142 0.000 0.992 72 I CA -0.706 60.623 61.300 0.050 0.000 1.149 72 I CB 1.818 39.799 38.000 -0.031 0.000 1.315 72 I HN 0.260 nan 8.210 nan 0.000 0.446 73 V N 7.795 127.778 119.914 0.114 0.000 2.378 73 V HA 0.400 4.485 4.120 -0.058 0.000 0.288 73 V C 0.371 176.516 176.094 0.085 0.000 1.016 73 V CA -0.308 62.072 62.300 0.132 0.000 0.840 73 V CB 1.913 33.777 31.823 0.068 0.000 0.994 73 V HN 0.530 nan 8.190 nan 0.000 0.431 74 L N 5.673 126.953 121.223 0.094 0.000 3.291 74 L HA 0.403 4.709 4.340 -0.058 0.000 0.307 74 L C 0.003 176.916 176.870 0.071 0.000 1.303 74 L CA 0.004 54.878 54.840 0.057 0.000 0.949 74 L CB 0.554 42.628 42.059 0.026 0.000 1.375 74 L HN 0.478 nan 8.230 nan 0.000 0.596 75 L N 0.365 121.642 121.223 0.091 0.000 2.483 75 L HA 0.465 4.771 4.340 -0.058 0.000 0.275 75 L C 0.874 177.794 176.870 0.084 0.000 1.220 75 L CA 0.280 55.170 54.840 0.083 0.000 0.833 75 L CB 0.457 42.556 42.059 0.067 0.000 1.102 75 L HN 0.259 nan 8.230 nan 0.000 0.490 76 G N -0.574 108.264 108.800 0.063 0.000 2.550 76 G HA2 0.392 4.317 3.960 -0.058 0.000 0.293 76 G HA3 0.392 4.317 3.960 -0.058 0.000 0.293 76 G C -0.255 174.661 174.900 0.027 0.000 1.402 76 G CA 0.192 45.328 45.100 0.060 0.000 0.784 76 G HN 0.517 nan 8.290 nan 0.000 0.482 77 T N -2.081 112.480 114.554 0.013 0.000 3.174 77 T HA 0.394 4.709 4.350 -0.058 0.000 0.269 77 T C 1.257 175.963 174.700 0.010 0.000 1.017 77 T CA 0.679 62.780 62.100 0.002 0.000 0.899 77 T CB 0.018 68.875 68.868 -0.018 0.000 1.077 77 T HN 0.888 nan 8.240 nan 0.000 0.552 78 R N 1.197 121.707 120.500 0.018 0.000 3.793 78 R HA -0.220 4.085 4.340 -0.058 0.000 0.464 78 R C 0.278 176.590 176.300 0.021 0.000 0.241 78 R CA 1.803 57.914 56.100 0.017 0.000 1.464 78 R CB -1.504 28.804 30.300 0.013 0.000 0.954 78 R HN 0.383 nan 8.270 nan 0.000 0.583 79 N N 1.704 120.414 118.700 0.018 0.000 2.314 79 N HA 0.022 4.727 4.740 -0.058 0.000 0.200 79 N C -0.556 174.964 175.510 0.017 0.000 1.135 79 N CA 0.265 53.328 53.050 0.022 0.000 0.835 79 N CB -0.021 38.478 38.487 0.020 0.000 0.989 79 N HN 0.255 nan 8.380 nan 0.000 0.478 80 D N 0.823 121.230 120.400 0.011 0.000 2.316 80 D HA 0.144 4.749 4.640 -0.058 0.000 0.245 80 D C 0.667 176.967 176.300 -0.000 0.000 1.171 80 D CA -0.175 53.828 54.000 0.004 0.000 0.856 80 D CB 0.895 41.695 40.800 -0.000 0.000 1.090 80 D HN 0.054 nan 8.370 nan 0.000 0.476 81 L N 2.572 123.795 121.223 0.001 0.000 2.769 81 L HA 0.102 4.407 4.340 -0.058 0.000 0.240 81 L C 1.053 177.915 176.870 -0.012 0.000 1.163 81 L CA -0.260 54.578 54.840 -0.003 0.000 0.962 81 L CB -0.048 42.016 42.059 0.007 0.000 1.258 81 L HN 0.271 nan 8.230 nan 0.000 0.513 82 S N -0.628 115.065 115.700 -0.012 0.000 2.614 82 S HA 0.370 4.806 4.470 -0.058 0.000 0.265 82 S C -2.370 172.217 174.600 -0.021 0.000 1.303 82 S CA -1.183 57.009 58.200 -0.014 0.000 1.000 82 S CB 0.240 63.434 63.200 -0.010 0.000 0.935 82 S HN -0.107 nan 8.310 nan 0.000 0.551 83 P HA 0.211 nan 4.420 nan 0.000 0.263 83 P C -0.363 176.922 177.300 -0.025 0.000 1.175 83 P CA 0.444 63.530 63.100 -0.023 0.000 0.761 83 P CB 0.424 32.114 31.700 -0.017 0.000 0.794 84 T N 0.238 114.773 114.554 -0.032 0.000 2.942 84 T HA 0.490 4.806 4.350 -0.058 0.000 0.327 84 T C 0.021 174.700 174.700 -0.034 0.000 1.360 84 T CA -0.283 61.797 62.100 -0.033 0.000 1.055 84 T CB 0.795 69.638 68.868 -0.043 0.000 1.261 84 T HN 0.393 nan 8.240 nan 0.000 0.485 85 T N 0.869 115.407 114.554 -0.028 0.000 3.231 85 T HA 0.246 4.562 4.350 -0.058 0.000 0.292 85 T C 1.673 176.356 174.700 -0.027 0.000 1.001 85 T CA 0.225 62.309 62.100 -0.027 0.000 0.920 85 T CB -0.000 68.855 68.868 -0.022 0.000 1.140 85 T HN 0.339 nan 8.240 nan 0.000 0.525 86 V N 1.846 121.743 119.914 -0.027 0.000 2.295 86 V HA -0.172 3.914 4.120 -0.058 0.000 0.246 86 V C 2.690 178.769 176.094 -0.025 0.000 1.049 86 V CA 2.180 64.467 62.300 -0.022 0.000 1.024 86 V CB -0.658 31.156 31.823 -0.015 0.000 0.648 86 V HN 0.505 nan 8.190 nan 0.000 0.447 87 M N 0.623 120.209 119.600 -0.023 0.000 2.099 87 M HA -0.142 4.304 4.480 -0.058 0.000 0.262 87 M C 2.485 178.771 176.300 -0.022 0.000 1.067 87 M CA 2.209 57.502 55.300 -0.010 0.000 1.124 87 M CB -0.565 32.047 32.600 0.020 0.000 1.353 87 M HN 0.578 nan 8.290 nan 0.000 0.410 88 S N -0.197 115.491 115.700 -0.020 0.000 2.387 88 S HA -0.080 4.356 4.470 -0.058 0.000 0.226 88 S C 1.739 176.310 174.600 -0.049 0.000 1.026 88 S CA 0.811 58.994 58.200 -0.028 0.000 0.972 88 S CB -0.396 62.795 63.200 -0.015 0.000 0.814 88 S HN 0.360 nan 8.310 nan 0.000 0.477 89 E N 1.774 121.948 120.200 -0.044 0.000 2.106 89 E HA -0.005 4.310 4.350 -0.058 0.000 0.192 89 E C 2.300 178.857 176.600 -0.071 0.000 0.984 89 E CA 1.136 57.507 56.400 -0.050 0.000 0.806 89 E CB -1.107 28.571 29.700 -0.037 0.000 0.750 89 E HN 0.658 nan 8.360 nan 0.000 0.458 90 G N 1.374 110.127 108.800 -0.078 0.000 2.446 90 G HA2 -0.252 3.673 3.960 -0.058 0.000 0.217 90 G HA3 -0.252 3.673 3.960 -0.058 0.000 0.217 90 G C 1.757 176.545 174.900 -0.186 0.000 1.168 90 G CA 1.447 46.472 45.100 -0.125 0.000 0.771 90 G HN 0.400 nan 8.290 nan 0.000 0.551 91 A N 0.655 123.383 122.820 -0.153 0.000 1.933 91 A HA -0.001 4.284 4.320 -0.058 0.000 0.218 91 A C 2.432 179.920 177.584 -0.159 0.000 1.175 91 A CA 1.593 53.524 52.037 -0.176 0.000 0.628 91 A CB -0.381 18.536 19.000 -0.138 0.000 0.814 91 A HN 0.369 nan 8.150 nan 0.000 0.444 92 R N -0.268 120.161 120.500 -0.119 0.000 2.083 92 R HA -0.146 4.160 4.340 -0.058 0.000 0.237 92 R C 1.841 178.081 176.300 -0.099 0.000 1.137 92 R CA 1.573 57.614 56.100 -0.098 0.000 0.951 92 R CB -0.434 29.824 30.300 -0.071 0.000 0.851 92 R HN 0.519 nan 8.270 nan 0.000 0.434 93 N N 0.800 119.436 118.700 -0.107 0.000 2.120 93 N HA -0.120 4.585 4.740 -0.058 0.000 0.188 93 N C 1.891 177.327 175.510 -0.124 0.000 1.024 93 N CA 1.170 54.162 53.050 -0.097 0.000 0.852 93 N CB -0.201 38.233 38.487 -0.089 0.000 1.003 93 N HN 0.224 nan 8.380 nan 0.000 0.424 94 I N 0.364 120.803 120.570 -0.217 0.000 2.179 94 I HA -0.217 3.918 4.170 -0.058 0.000 0.242 94 I C 2.102 178.142 176.117 -0.128 0.000 1.088 94 I CA 0.737 61.886 61.300 -0.252 0.000 1.357 94 I CB -0.239 37.496 38.000 -0.441 0.000 1.051 94 I HN -0.091 nan 8.210 nan 0.000 0.409 95 V N 0.987 120.827 119.914 -0.124 0.000 2.295 95 V HA -0.320 3.766 4.120 -0.058 0.000 0.246 95 V C 2.697 178.759 176.094 -0.053 0.000 1.049 95 V CA 2.103 64.349 62.300 -0.089 0.000 1.024 95 V CB -0.973 30.787 31.823 -0.106 0.000 0.648 95 V HN 0.512 nan 8.190 nan 0.000 0.447 96 A N -0.246 122.543 122.820 -0.052 0.000 1.933 96 A HA -0.090 4.195 4.320 -0.058 0.000 0.218 96 A C 2.391 179.972 177.584 -0.005 0.000 1.175 96 A CA 2.043 54.060 52.037 -0.033 0.000 0.628 96 A CB -0.700 18.279 19.000 -0.034 0.000 0.814 96 A HN 0.572 nan 8.150 nan 0.000 0.444 97 A N -0.637 122.196 122.820 0.020 0.000 1.898 97 A HA -0.052 4.234 4.320 -0.058 0.000 0.216 97 A C 2.236 179.908 177.584 0.147 0.000 1.181 97 A CA 1.641 53.745 52.037 0.112 0.000 0.620 97 A CB -0.520 18.555 19.000 0.124 0.000 0.819 97 A HN 0.517 nan 8.150 nan 0.000 0.442 98 M N -0.559 119.086 119.600 0.074 0.000 2.108 98 M HA -0.193 4.252 4.480 -0.058 0.000 0.261 98 M C 2.121 178.453 176.300 0.053 0.000 1.066 98 M CA 1.815 57.160 55.300 0.074 0.000 1.107 98 M CB -0.348 32.270 32.600 0.031 0.000 1.356 98 M HN 0.315 nan 8.290 nan 0.000 0.406 99 K N 0.130 120.537 120.400 0.011 0.000 2.097 99 K HA -0.052 4.233 4.320 -0.058 0.000 0.205 99 K C 2.049 178.624 176.600 -0.042 0.000 1.050 99 K CA 1.313 57.593 56.287 -0.013 0.000 0.938 99 K CB -0.230 32.255 32.500 -0.026 0.000 0.718 99 K HN 0.296 nan 8.250 nan 0.000 0.442 100 A N 0.798 123.573 122.820 -0.075 0.000 2.019 100 A HA -0.149 4.136 4.320 -0.058 0.000 0.219 100 A C 1.339 178.694 177.584 -0.382 0.000 1.164 100 A CA 1.273 53.177 52.037 -0.222 0.000 0.644 100 A CB -0.302 18.539 19.000 -0.265 0.000 0.805 100 A HN 0.293 nan 8.150 nan 0.000 0.449 101 H N -2.161 116.910 119.070 0.002 0.000 2.893 101 H HA 0.279 4.800 4.556 -0.058 0.000 0.270 101 H C 1.461 176.793 175.328 0.006 0.000 1.095 101 H CA 0.499 56.550 56.048 0.005 0.000 1.186 101 H CB 0.432 30.200 29.762 0.010 0.000 1.562 101 H HN 0.594 nan 8.280 nan 0.000 0.536 102 G N 1.477 110.318 108.800 0.069 0.000 2.143 102 G HA2 -0.281 3.644 3.960 -0.058 0.000 0.248 102 G HA3 -0.281 3.644 3.960 -0.058 0.000 0.248 102 G C 0.223 175.157 174.900 0.058 0.000 0.991 102 G CA 0.444 45.573 45.100 0.050 0.000 0.689 102 G HN 0.195 nan 8.290 nan 0.000 0.522 103 V N 0.485 120.443 119.914 0.074 0.000 2.498 103 V HA 0.537 4.622 4.120 -0.058 0.000 0.279 103 V C 0.775 176.897 176.094 0.046 0.000 1.048 103 V CA 0.481 62.818 62.300 0.062 0.000 0.967 103 V CB 1.783 33.651 31.823 0.075 0.000 0.988 103 V HN 0.245 nan 8.190 nan 0.000 0.473 104 D N 2.535 122.960 120.400 0.042 0.000 2.540 104 D HA 0.180 4.785 4.640 -0.058 0.000 0.229 104 D C 0.102 176.428 176.300 0.043 0.000 1.250 104 D CA -0.137 53.885 54.000 0.036 0.000 0.817 104 D CB 0.491 41.310 40.800 0.031 0.000 1.060 104 D HN 0.488 nan 8.370 nan 0.000 0.508 105 K N 0.565 120.993 120.400 0.047 0.000 2.507 105 K HA 0.562 4.848 4.320 -0.058 0.000 0.252 105 K C -1.948 174.689 176.600 0.061 0.000 0.943 105 K CA -0.819 55.501 56.287 0.055 0.000 0.808 105 K CB 1.880 34.407 32.500 0.044 0.000 1.142 105 K HN -0.185 nan 8.250 nan 0.000 0.426 106 V N 5.267 125.236 119.914 0.091 0.000 2.638 106 V HA 0.676 4.762 4.120 -0.058 0.000 0.306 106 V C -1.668 174.524 176.094 0.164 0.000 1.052 106 V CA -0.608 61.753 62.300 0.101 0.000 0.885 106 V CB 2.047 33.907 31.823 0.062 0.000 0.999 106 V HN 0.542 nan 8.190 nan 0.000 0.424 107 V N 6.363 126.339 119.914 0.103 0.000 2.378 107 V HA 0.916 5.002 4.120 -0.058 0.000 0.288 107 V C 0.227 176.382 176.094 0.102 0.000 1.016 107 V CA 0.055 62.402 62.300 0.077 0.000 0.840 107 V CB 1.259 33.053 31.823 -0.048 0.000 0.994 107 V HN 1.192 nan 8.190 nan 0.000 0.431 108 A N 3.534 126.465 122.820 0.185 0.000 2.393 108 A HA 0.664 4.950 4.320 -0.058 0.000 0.306 108 A C -0.655 176.997 177.584 0.113 0.000 1.050 108 A CA -0.452 51.683 52.037 0.163 0.000 0.724 108 A CB 1.590 20.711 19.000 0.203 0.000 1.248 108 A HN 0.887 nan 8.150 nan 0.000 0.424 109 C N 3.003 122.328 119.300 0.041 0.000 2.347 109 C HA 0.721 5.147 4.460 -0.058 0.000 0.353 109 C C 1.409 176.342 174.990 -0.095 0.000 1.273 109 C CA 0.664 59.662 59.018 -0.033 0.000 1.861 109 C CB -0.495 27.219 27.740 -0.043 0.000 2.420 109 C HN 1.052 nan 8.230 nan 0.000 0.542 110 T N 2.268 116.688 114.554 -0.222 0.000 2.312 110 T HA 0.643 4.958 4.350 -0.058 0.000 0.175 110 T C 0.196 174.478 174.700 -0.696 0.000 0.727 110 T CA 0.460 62.210 62.100 -0.584 0.000 1.333 110 T CB 0.041 68.677 68.868 -0.386 0.000 2.928 110 T HN 1.205 nan 8.240 nan 0.000 0.403 111 S N -0.980 114.411 115.700 -0.515 0.000 2.565 111 S HA 0.624 5.059 4.470 -0.058 0.000 0.274 111 S C 0.825 175.169 174.600 -0.427 0.000 1.144 111 S CA -0.125 57.828 58.200 -0.412 0.000 0.849 111 S CB 1.003 64.034 63.200 -0.282 0.000 1.103 111 S HN 1.092 nan 8.310 nan 0.000 0.455 112 A N 1.471 123.916 122.820 -0.625 0.000 2.131 112 A HA 0.125 4.410 4.320 -0.058 0.000 0.220 112 A C 1.397 178.350 177.584 -1.051 0.000 1.158 112 A CA 1.290 52.758 52.037 -0.948 0.000 0.665 112 A CB -1.101 17.073 19.000 -1.377 0.000 0.795 112 A HN 0.835 nan 8.150 nan 0.000 0.460 113 F N -0.684 118.951 119.950 -0.524 0.000 2.250 113 F HA -0.111 4.385 4.527 -0.051 0.000 0.301 113 F C 1.607 177.332 175.800 -0.124 0.000 1.077 113 F CA 0.802 58.695 58.000 -0.178 0.000 1.348 113 F CB -0.571 38.428 39.000 -0.002 0.000 1.040 113 F HN 0.127 nan 8.300 nan 0.000 0.509 114 L N -1.126 120.075 121.223 -0.037 0.000 2.610 114 L HA -0.024 4.282 4.340 -0.058 0.000 0.232 114 L C 1.761 178.583 176.870 -0.080 0.000 1.149 114 L CA 1.001 55.812 54.840 -0.049 0.000 0.872 114 L CB -0.535 41.437 42.059 -0.144 0.000 0.992 114 L HN 0.139 nan 8.230 nan 0.000 0.447 115 L N -3.138 117.995 121.223 -0.149 0.000 2.577 115 L HA 0.131 4.436 4.340 -0.058 0.000 0.225 115 L C 0.558 177.479 176.870 0.084 0.000 1.053 115 L CA -0.270 54.514 54.840 -0.093 0.000 0.866 115 L CB 0.010 41.943 42.059 -0.211 0.000 1.132 115 L HN 0.163 nan 8.230 nan 0.000 0.486 116 W N 1.100 122.405 121.300 0.008 0.000 2.030 116 W HA 0.088 4.706 4.660 -0.071 0.000 0.360 116 W C 0.577 177.128 176.519 0.054 0.000 1.370 116 W CA -1.197 56.162 57.345 0.024 0.000 1.433 116 W CB -0.133 29.373 29.460 0.077 0.000 1.204 116 W HN -0.120 nan 8.180 nan 0.000 0.649 117 D N 2.054 122.620 120.400 0.277 0.000 2.531 117 D HA -0.041 4.565 4.640 -0.058 0.000 0.239 117 D C -1.484 174.916 176.300 0.167 0.000 1.144 117 D CA -0.804 53.292 54.000 0.159 0.000 0.869 117 D CB 1.001 41.855 40.800 0.091 0.000 1.160 117 D HN -0.076 nan 8.370 nan 0.000 0.484 118 P HA 0.047 nan 4.420 nan 0.000 0.253 118 P C 0.658 177.986 177.300 0.048 0.000 1.260 118 P CA 0.397 63.553 63.100 0.093 0.000 0.800 118 P CB 0.005 31.749 31.700 0.073 0.000 1.162 119 T N -4.642 109.939 114.554 0.047 0.000 3.054 119 T HA 0.192 4.507 4.350 -0.058 0.000 0.255 119 T C 1.078 175.787 174.700 0.015 0.000 1.035 119 T CA -0.084 62.027 62.100 0.019 0.000 0.941 119 T CB -0.227 68.651 68.868 0.017 0.000 1.026 119 T HN -0.221 nan 8.240 nan 0.000 0.533 120 K N 1.514 121.941 120.400 0.045 0.000 2.410 120 K HA 0.397 4.683 4.320 -0.058 0.000 0.200 120 K C 0.104 176.714 176.600 0.018 0.000 1.023 120 K CA -0.399 55.922 56.287 0.058 0.000 1.149 120 K CB -0.136 32.430 32.500 0.109 0.000 0.859 120 K HN 0.321 nan 8.250 nan 0.000 0.514 121 V N 4.043 123.878 119.914 -0.131 0.000 2.521 121 V HA 0.093 4.179 4.120 -0.058 0.000 0.286 121 V C -2.121 173.805 176.094 -0.280 0.000 1.034 121 V CA -1.586 60.429 62.300 -0.475 0.000 1.045 121 V CB 0.392 31.896 31.823 -0.532 0.000 0.974 121 V HN 0.074 nan 8.190 nan 0.000 0.480 122 P HA 0.130 nan 4.420 nan 0.000 0.265 122 P C -2.018 175.223 177.300 -0.099 0.000 1.193 122 P CA -1.009 62.038 63.100 -0.088 0.000 0.765 122 P CB 0.137 31.837 31.700 0.000 0.000 0.823 123 P HA -0.223 nan 4.420 nan 0.000 0.216 123 P C 1.333 178.610 177.300 -0.039 0.000 1.154 123 P CA 1.679 64.750 63.100 -0.048 0.000 0.865 123 P CB -0.160 31.524 31.700 -0.026 0.000 0.789 124 R N -0.236 120.252 120.500 -0.021 0.000 2.237 124 R HA -0.019 4.286 4.340 -0.058 0.000 0.219 124 R C 1.491 177.786 176.300 -0.008 0.000 1.080 124 R CA 1.173 57.268 56.100 -0.007 0.000 0.995 124 R CB -1.131 29.175 30.300 0.011 0.000 0.875 124 R HN 0.246 nan 8.270 nan 0.000 0.462 125 L N 0.488 121.695 121.223 -0.027 0.000 2.640 125 L HA 0.150 4.456 4.340 -0.058 0.000 0.230 125 L C 1.997 178.826 176.870 -0.067 0.000 1.123 125 L CA -0.143 54.685 54.840 -0.020 0.000 0.900 125 L CB 0.187 42.258 42.059 0.020 0.000 1.146 125 L HN 0.110 nan 8.230 nan 0.000 0.484 126 Q N 1.259 121.010 119.800 -0.082 0.000 2.124 126 Q HA -0.144 4.161 4.340 -0.058 0.000 0.202 126 Q C 2.283 178.254 176.000 -0.049 0.000 0.977 126 Q CA 2.107 57.862 55.803 -0.080 0.000 0.850 126 Q CB -0.065 28.633 28.738 -0.066 0.000 0.901 126 Q HN 0.453 nan 8.270 nan 0.000 0.429 127 A N -0.789 122.007 122.820 -0.041 0.000 1.877 127 A HA -0.119 4.167 4.320 -0.058 0.000 0.216 127 A C 2.268 179.817 177.584 -0.059 0.000 1.186 127 A CA 1.627 53.641 52.037 -0.039 0.000 0.620 127 A CB -0.827 18.153 19.000 -0.033 0.000 0.822 127 A HN 0.261 nan 8.150 nan 0.000 0.443 128 V N -0.207 119.664 119.914 -0.073 0.000 2.358 128 V HA -0.207 3.878 4.120 -0.058 0.000 0.246 128 V C 2.732 178.706 176.094 -0.200 0.000 1.047 128 V CA 2.417 64.623 62.300 -0.156 0.000 1.035 128 V CB -1.144 30.598 31.823 -0.135 0.000 0.658 128 V HN 0.613 nan 8.190 nan 0.000 0.452 129 T N -0.465 114.066 114.554 -0.039 0.000 2.788 129 T HA -0.187 4.129 4.350 -0.058 0.000 0.268 129 T C 1.625 176.363 174.700 0.062 0.000 1.044 129 T CA 1.580 63.736 62.100 0.094 0.000 1.139 129 T CB -0.372 68.544 68.868 0.080 0.000 0.867 129 T HN 0.464 nan 8.240 nan 0.000 0.454 130 D N 0.947 121.352 120.400 0.009 0.000 2.149 130 D HA -0.093 4.512 4.640 -0.058 0.000 0.198 130 D C 1.916 178.229 176.300 0.021 0.000 0.990 130 D CA 1.060 55.071 54.000 0.018 0.000 0.839 130 D CB -0.378 40.420 40.800 -0.002 0.000 0.948 130 D HN 0.335 nan 8.370 nan 0.000 0.460 131 D N -0.914 119.471 120.400 -0.025 0.000 2.194 131 D HA -0.074 4.532 4.640 -0.058 0.000 0.204 131 D C 1.771 178.091 176.300 0.033 0.000 0.964 131 D CA 0.781 54.766 54.000 -0.026 0.000 0.846 131 D CB 0.031 40.786 40.800 -0.076 0.000 0.962 131 D HN 0.349 nan 8.370 nan 0.000 0.490 132 H N -0.602 118.495 119.070 0.045 0.000 2.352 132 H HA -0.053 4.469 4.556 -0.056 0.000 0.299 132 H C 2.071 177.451 175.328 0.087 0.000 1.097 132 H CA 1.009 57.093 56.048 0.059 0.000 1.311 132 H CB 0.168 29.965 29.762 0.058 0.000 1.377 132 H HN 0.186 nan 8.280 nan 0.000 0.504 133 I N 0.377 121.074 120.570 0.212 0.000 2.226 133 I HA -0.253 3.883 4.170 -0.058 0.000 0.245 133 I C 2.374 178.582 176.117 0.152 0.000 1.100 133 I CA 1.146 62.554 61.300 0.181 0.000 1.374 133 I CB -0.192 37.886 38.000 0.130 0.000 1.057 133 I HN 0.199 nan 8.210 nan 0.000 0.413 134 R N 0.308 120.866 120.500 0.096 0.000 2.081 134 R HA -0.193 4.112 4.340 -0.058 0.000 0.235 134 R C 2.394 178.723 176.300 0.049 0.000 1.131 134 R CA 1.738 57.871 56.100 0.054 0.000 0.960 134 R CB -0.373 29.941 30.300 0.024 0.000 0.856 134 R HN 0.409 nan 8.270 nan 0.000 0.436 135 M N -0.156 119.492 119.600 0.079 0.000 2.117 135 M HA -0.202 4.243 4.480 -0.058 0.000 0.262 135 M C 2.112 178.446 176.300 0.056 0.000 1.065 135 M CA 1.932 57.263 55.300 0.051 0.000 1.114 135 M CB -0.228 32.427 32.600 0.093 0.000 1.361 135 M HN 0.134 nan 8.290 nan 0.000 0.408 136 H N 0.681 119.779 119.070 0.047 0.000 2.353 136 H HA -0.145 4.378 4.556 -0.056 0.000 0.300 136 H C 2.023 177.379 175.328 0.047 0.000 1.090 136 H CA 2.472 58.576 56.048 0.094 0.000 1.327 136 H CB -0.174 29.676 29.762 0.146 0.000 1.383 136 H HN 0.443 nan 8.280 nan 0.000 0.508 137 K N -0.167 120.210 120.400 -0.037 0.000 2.026 137 K HA -0.119 4.166 4.320 -0.058 0.000 0.208 137 K C 2.119 178.638 176.600 -0.136 0.000 1.048 137 K CA 1.537 57.759 56.287 -0.108 0.000 0.929 137 K CB -0.242 32.243 32.500 -0.025 0.000 0.713 137 K HN 0.200 nan 8.250 nan 0.000 0.439 138 V N 1.851 121.696 119.914 -0.116 0.000 2.282 138 V HA -0.289 3.797 4.120 -0.058 0.000 0.249 138 V C 2.349 178.310 176.094 -0.221 0.000 1.057 138 V CA 1.858 64.076 62.300 -0.137 0.000 1.032 138 V CB -0.357 31.396 31.823 -0.117 0.000 0.645 138 V HN 0.339 nan 8.190 nan 0.000 0.447 139 L N -0.018 120.989 121.223 -0.360 0.000 2.109 139 L HA -0.108 4.198 4.340 -0.058 0.000 0.207 139 L C 2.733 179.304 176.870 -0.499 0.000 1.086 139 L CA 1.647 56.098 54.840 -0.648 0.000 0.760 139 L CB -0.596 40.648 42.059 -1.359 0.000 0.910 139 L HN 0.415 nan 8.230 nan 0.000 0.437 140 R N 0.217 120.536 120.500 -0.302 0.000 2.193 140 R HA -0.077 4.229 4.340 -0.058 0.000 0.213 140 R C 1.343 177.606 176.300 -0.061 0.000 1.055 140 R CA 0.925 57.008 56.100 -0.029 0.000 0.995 140 R CB -0.346 29.910 30.300 -0.074 0.000 0.893 140 R HN 0.378 nan 8.270 nan 0.000 0.459 141 E N 1.469 121.608 120.200 -0.102 0.000 2.489 141 E HA -0.032 4.283 4.350 -0.058 0.000 0.193 141 E C 1.402 177.964 176.600 -0.063 0.000 1.057 141 E CA 0.695 57.054 56.400 -0.068 0.000 0.866 141 E CB 0.452 30.113 29.700 -0.066 0.000 0.916 141 E HN 0.522 nan 8.360 nan 0.000 0.500 142 S N -0.558 115.092 115.700 -0.084 0.000 2.453 142 S HA -0.000 4.435 4.470 -0.058 0.000 0.231 142 S C 1.851 176.426 174.600 -0.042 0.000 1.005 142 S CA 0.717 58.872 58.200 -0.074 0.000 0.949 142 S CB 0.019 63.155 63.200 -0.108 0.000 0.774 142 S HN 0.369 nan 8.310 nan 0.000 0.510 143 G N 0.853 109.638 108.800 -0.025 0.000 2.253 143 G HA2 -0.239 3.686 3.960 -0.058 0.000 0.251 143 G HA3 -0.239 3.686 3.960 -0.058 0.000 0.251 143 G C 0.083 174.987 174.900 0.008 0.000 0.998 143 G CA 0.265 45.361 45.100 -0.008 0.000 0.621 143 G HN 0.547 nan 8.290 nan 0.000 0.524 144 L N 0.469 121.696 121.223 0.007 0.000 2.472 144 L HA 0.350 4.655 4.340 -0.058 0.000 0.260 144 L C 1.008 177.917 176.870 0.065 0.000 1.209 144 L CA -0.345 54.509 54.840 0.025 0.000 0.817 144 L CB 0.296 42.361 42.059 0.009 0.000 1.106 144 L HN 0.025 nan 8.230 nan 0.000 0.479 145 K N 1.452 121.892 120.400 0.068 0.000 2.338 145 K HA 0.141 4.427 4.320 -0.058 0.000 0.290 145 K C -1.199 175.494 176.600 0.155 0.000 1.069 145 K CA -0.002 56.337 56.287 0.087 0.000 0.941 145 K CB 0.238 32.775 32.500 0.061 0.000 1.023 145 K HN 0.266 nan 8.250 nan 0.000 0.477 146 Y N 2.781 123.085 120.300 0.006 0.000 2.338 146 Y HA 0.275 4.792 4.550 -0.055 0.000 0.333 146 Y C -1.134 174.792 175.900 0.044 0.000 0.968 146 Y CA -1.309 56.800 58.100 0.015 0.000 1.123 146 Y CB 1.031 39.490 38.460 -0.001 0.000 1.165 146 Y HN 0.195 nan 8.280 nan 0.000 0.452 147 V N 6.482 126.353 119.914 -0.072 0.000 2.350 147 V HA 0.679 4.764 4.120 -0.058 0.000 0.276 147 V C 0.121 175.967 176.094 -0.414 0.000 1.028 147 V CA -0.588 61.581 62.300 -0.218 0.000 0.860 147 V CB 0.764 32.555 31.823 -0.054 0.000 0.990 147 V HN 0.958 nan 8.190 nan 0.000 0.453 148 A N 5.548 128.007 122.820 -0.602 0.000 2.269 148 A HA 0.686 4.972 4.320 -0.058 0.000 0.302 148 A C -0.372 177.134 177.584 -0.130 0.000 1.266 148 A CA -0.344 51.466 52.037 -0.378 0.000 0.894 148 A CB 0.568 19.384 19.000 -0.306 0.000 1.147 148 A HN 0.660 nan 8.150 nan 0.000 0.537 149 V N 4.520 124.400 119.914 -0.056 0.000 2.370 149 V HA 0.351 4.436 4.120 -0.058 0.000 0.283 149 V C 0.149 176.182 176.094 -0.102 0.000 1.023 149 V CA 0.038 62.321 62.300 -0.027 0.000 0.857 149 V CB 1.001 32.835 31.823 0.019 0.000 0.985 149 V HN 0.930 nan 8.190 nan 0.000 0.443 150 M N 8.009 127.531 119.600 -0.130 0.000 2.386 150 M HA 0.331 4.777 4.480 -0.058 0.000 0.245 150 M C -2.738 173.429 176.300 -0.222 0.000 0.982 150 M CA -1.454 53.724 55.300 -0.204 0.000 0.860 150 M CB 1.702 34.176 32.600 -0.210 0.000 1.371 150 M HN 0.365 nan 8.290 nan 0.000 0.425 151 P HA 0.389 nan 4.420 nan 0.000 0.279 151 P C -2.790 174.311 177.300 -0.330 0.000 1.252 151 P CA -1.130 61.777 63.100 -0.321 0.000 0.811 151 P CB 0.520 32.061 31.700 -0.265 0.000 1.035 152 P HA 0.085 nan 4.420 nan 0.000 0.333 152 P C -0.114 177.149 177.300 -0.061 0.000 1.315 152 P CA -0.152 62.888 63.100 -0.100 0.000 0.746 152 P CB -0.150 31.674 31.700 0.207 0.000 1.575 153 H N -0.522 118.545 119.070 -0.004 0.000 3.094 153 H HA 0.087 4.606 4.556 -0.062 0.000 0.320 153 H C -0.202 175.100 175.328 -0.042 0.000 1.000 153 H CA 0.603 56.645 56.048 -0.010 0.000 1.413 153 H CB -0.941 28.846 29.762 0.042 0.000 1.405 153 H HN 0.093 nan 8.280 nan 0.000 0.586 154 I N 5.696 125.842 120.570 -0.706 0.000 2.325 154 I HA 0.289 4.425 4.170 -0.058 0.000 0.291 154 I C 1.217 176.911 176.117 -0.705 0.000 1.019 154 I CA 0.024 61.000 61.300 -0.539 0.000 1.302 154 I CB 1.249 39.045 38.000 -0.340 0.000 1.401 154 I HN 0.723 nan 8.210 nan 0.000 0.485 155 G N 3.323 111.881 108.800 -0.405 0.000 2.705 155 G HA2 0.342 4.268 3.960 -0.058 0.000 0.299 155 G HA3 0.342 4.268 3.960 -0.058 0.000 0.299 155 G C -0.214 174.544 174.900 -0.237 0.000 1.315 155 G CA -0.408 44.543 45.100 -0.248 0.000 1.045 155 G HN 0.749 nan 8.290 nan 0.000 0.517 156 D N -1.708 118.592 120.400 -0.167 0.000 2.440 156 D HA 0.189 4.794 4.640 -0.058 0.000 0.216 156 D C 0.517 176.758 176.300 -0.098 0.000 1.150 156 D CA -0.253 53.667 54.000 -0.133 0.000 0.832 156 D CB 0.222 40.987 40.800 -0.060 0.000 0.992 156 D HN 0.207 nan 8.370 nan 0.000 0.502 157 Q N 1.593 121.255 119.800 -0.230 0.000 2.524 157 Q HA 0.247 4.553 4.340 -0.058 0.000 0.246 157 Q C -2.096 173.872 176.000 -0.054 0.000 1.063 157 Q CA -1.117 54.529 55.803 -0.261 0.000 0.945 157 Q CB -0.062 28.195 28.738 -0.802 0.000 1.292 157 Q HN 0.172 nan 8.270 nan 0.000 0.518 158 P HA -0.052 nan 4.420 nan 0.000 0.270 158 P C -0.750 176.617 177.300 0.111 0.000 1.223 158 P CA -0.488 62.648 63.100 0.062 0.000 0.785 158 P CB 0.457 32.183 31.700 0.043 0.000 0.923 159 L N 2.219 123.451 121.223 0.016 0.000 2.540 159 L HA 0.062 4.368 4.340 -0.058 0.000 0.276 159 L C 1.260 178.158 176.870 0.047 0.000 1.212 159 L CA 1.483 56.357 54.840 0.056 0.000 0.893 159 L CB -0.241 41.798 42.059 -0.033 0.000 1.138 159 L HN 0.630 nan 8.230 nan 0.000 0.491 160 T N -0.154 114.423 114.554 0.038 0.000 2.989 160 T HA 0.277 4.592 4.350 -0.058 0.000 0.250 160 T C 1.228 175.809 174.700 -0.199 0.000 0.981 160 T CA 0.396 62.467 62.100 -0.048 0.000 0.980 160 T CB -0.238 68.586 68.868 -0.074 0.000 1.133 160 T HN 1.233 nan 8.240 nan 0.000 0.489 161 G N 1.583 110.190 108.800 -0.321 0.000 2.187 161 G HA2 -0.122 3.803 3.960 -0.058 0.000 0.261 161 G HA3 -0.122 3.803 3.960 -0.058 0.000 0.261 161 G C 0.703 175.256 174.900 -0.579 0.000 1.000 161 G CA 0.170 44.886 45.100 -0.641 0.000 0.718 161 G HN 1.456 nan 8.290 nan 0.000 0.519 162 A N -0.906 121.578 122.820 -0.558 0.000 2.545 162 A HA 0.655 4.941 4.320 -0.058 0.000 0.263 162 A C 0.679 177.883 177.584 -0.633 0.000 1.202 162 A CA 0.399 52.119 52.037 -0.529 0.000 0.959 162 A CB 0.056 18.857 19.000 -0.332 0.000 1.124 162 A HN 1.245 nan 8.150 nan 0.000 0.543 163 Y N -1.179 118.818 120.300 -0.506 0.000 2.335 163 Y HA 0.559 5.066 4.550 -0.071 0.000 0.348 163 Y C 0.284 176.105 175.900 -0.132 0.000 1.280 163 Y CA -0.299 57.607 58.100 -0.323 0.000 1.504 163 Y CB -0.316 37.989 38.460 -0.258 0.000 1.366 163 Y HN -0.058 nan 8.280 nan 0.000 0.621 164 T N 1.593 116.209 114.554 0.105 0.000 2.859 164 T HA 0.563 4.879 4.350 -0.058 0.000 0.281 164 T C -1.007 173.702 174.700 0.014 0.000 1.005 164 T CA -0.747 61.375 62.100 0.037 0.000 1.025 164 T CB 1.393 70.294 68.868 0.056 0.000 0.977 164 T HN 0.550 nan 8.240 nan 0.000 0.458 165 V N 3.706 123.607 119.914 -0.023 0.000 2.407 165 V HA 0.565 4.651 4.120 -0.058 0.000 0.291 165 V C 0.522 176.627 176.094 0.018 0.000 1.018 165 V CA -0.845 61.376 62.300 -0.132 0.000 0.842 165 V CB 1.387 33.026 31.823 -0.307 0.000 0.996 165 V HN 1.133 nan 8.190 nan 0.000 0.426 166 T N 2.247 116.841 114.554 0.066 0.000 2.938 166 T HA 0.694 5.009 4.350 -0.058 0.000 0.285 166 T C 0.369 175.133 174.700 0.107 0.000 1.028 166 T CA -0.725 61.443 62.100 0.114 0.000 1.005 166 T CB 1.732 70.688 68.868 0.146 0.000 1.157 166 T HN 0.285 nan 8.240 nan 0.000 0.550 167 L N 0.596 121.870 121.223 0.084 0.000 2.728 167 L HA 0.327 4.633 4.340 -0.058 0.000 0.238 167 L C 0.785 177.687 176.870 0.053 0.000 1.143 167 L CA 0.022 54.907 54.840 0.074 0.000 0.937 167 L CB -0.016 42.071 42.059 0.045 0.000 1.225 167 L HN 0.831 nan 8.230 nan 0.000 0.507 168 D N -1.789 118.629 120.400 0.031 0.000 2.538 168 D HA 0.125 4.731 4.640 -0.058 0.000 0.241 168 D C 1.193 177.450 176.300 -0.071 0.000 1.297 168 D CA 0.465 54.464 54.000 -0.001 0.000 0.804 168 D CB 0.533 41.340 40.800 0.013 0.000 1.122 168 D HN 0.071 nan 8.370 nan 0.000 0.519 169 G N 0.896 109.571 108.800 -0.207 0.000 2.179 169 G HA2 -0.320 3.606 3.960 -0.058 0.000 0.260 169 G HA3 -0.320 3.606 3.960 -0.058 0.000 0.260 169 G C 0.136 174.681 174.900 -0.592 0.000 0.977 169 G CA 0.054 44.766 45.100 -0.647 0.000 0.641 169 G HN 0.478 nan 8.290 nan 0.000 0.533 170 R N 0.072 120.416 120.500 -0.260 0.000 2.474 170 R HA 0.663 4.968 4.340 -0.058 0.000 0.295 170 R C 0.530 176.858 176.300 0.047 0.000 0.980 170 R CA 0.250 56.284 56.100 -0.110 0.000 0.934 170 R CB 1.739 32.015 30.300 -0.039 0.000 1.101 170 R HN 0.642 nan 8.270 nan 0.000 0.469 171 G N 1.186 110.080 108.800 0.157 0.000 2.495 171 G HA2 0.220 4.146 3.960 -0.058 0.000 0.294 171 G HA3 0.220 4.146 3.960 -0.058 0.000 0.294 171 G C -2.260 172.741 174.900 0.169 0.000 1.397 171 G CA -0.856 44.396 45.100 0.254 0.000 0.790 171 G HN 0.390 nan 8.290 nan 0.000 0.486 172 P HA 0.035 nan 4.420 nan 0.000 0.221 172 P C 0.768 178.101 177.300 0.055 0.000 1.145 172 P CA 1.740 64.870 63.100 0.050 0.000 0.795 172 P CB 0.236 31.939 31.700 0.005 0.000 0.775 173 S N -1.751 114.022 115.700 0.120 0.000 2.727 173 S HA 0.461 4.896 4.470 -0.058 0.000 0.278 173 S C -0.194 174.545 174.600 0.232 0.000 1.186 173 S CA -0.994 57.278 58.200 0.121 0.000 0.836 173 S CB 1.481 64.727 63.200 0.078 0.000 1.186 173 S HN -0.145 nan 8.310 nan 0.000 0.499 174 R N 0.169 120.797 120.500 0.212 0.000 2.791 174 R HA 0.543 4.848 4.340 -0.058 0.000 0.357 174 R C -0.759 175.694 176.300 0.255 0.000 1.173 174 R CA -0.021 56.270 56.100 0.318 0.000 1.060 174 R CB 0.832 31.283 30.300 0.251 0.000 1.406 174 R HN 0.461 nan 8.270 nan 0.000 0.580 175 V N 0.632 120.663 119.914 0.195 0.000 2.971 175 V HA 0.574 4.659 4.120 -0.058 0.000 0.309 175 V C -1.724 174.468 176.094 0.163 0.000 1.130 175 V CA -1.087 61.329 62.300 0.193 0.000 0.964 175 V CB 2.648 34.623 31.823 0.253 0.000 1.029 175 V HN 0.130 nan 8.190 nan 0.000 0.427 176 I N 4.388 124.995 120.570 0.062 0.000 2.569 176 I HA 0.621 4.756 4.170 -0.058 0.000 0.290 176 I C -0.039 176.047 176.117 -0.051 0.000 1.088 176 I CA 0.236 61.571 61.300 0.058 0.000 1.047 176 I CB 2.292 40.199 38.000 -0.157 0.000 1.237 176 I HN 0.787 nan 8.210 nan 0.000 0.421 177 S N 5.867 121.538 115.700 -0.048 0.000 2.576 177 S HA 0.199 4.634 4.470 -0.058 0.000 0.276 177 S C 1.351 175.833 174.600 -0.197 0.000 1.339 177 S CA 0.322 58.380 58.200 -0.236 0.000 1.039 177 S CB 0.636 63.670 63.200 -0.277 0.000 0.902 177 S HN 0.757 nan 8.310 nan 0.000 0.516 178 K N 2.944 123.168 120.400 -0.294 0.000 2.103 178 K HA -0.195 4.090 4.320 -0.058 0.000 0.207 178 K C 1.350 177.797 176.600 -0.256 0.000 1.048 178 K CA 1.805 57.909 56.287 -0.306 0.000 0.930 178 K CB -0.581 31.688 32.500 -0.384 0.000 0.716 178 K HN 0.738 nan 8.250 nan 0.000 0.444 179 H N 1.317 120.352 119.070 -0.059 0.000 2.357 179 H HA -0.041 4.478 4.556 -0.061 0.000 0.301 179 H C 1.563 176.902 175.328 0.018 0.000 1.082 179 H CA 1.465 57.508 56.048 -0.010 0.000 1.342 179 H CB -0.212 29.549 29.762 -0.002 0.000 1.389 179 H HN 0.362 nan 8.280 nan 0.000 0.511 180 D N 0.695 121.155 120.400 0.100 0.000 2.144 180 D HA -0.106 4.499 4.640 -0.058 0.000 0.200 180 D C 2.365 178.542 176.300 -0.205 0.000 0.978 180 D CA 0.296 54.285 54.000 -0.018 0.000 0.833 180 D CB -0.310 40.480 40.800 -0.017 0.000 0.961 180 D HN 0.155 nan 8.370 nan 0.000 0.470 181 L N 0.874 121.994 121.223 -0.172 0.000 2.017 181 L HA -0.018 4.287 4.340 -0.058 0.000 0.208 181 L C 2.174 179.025 176.870 -0.033 0.000 1.073 181 L CA 2.139 56.890 54.840 -0.149 0.000 0.745 181 L CB -1.003 40.965 42.059 -0.151 0.000 0.894 181 L HN 0.046 nan 8.230 nan 0.000 0.432 182 G N -1.671 107.128 108.800 -0.002 0.000 2.418 182 G HA2 -0.340 3.585 3.960 -0.058 0.000 0.217 182 G HA3 -0.340 3.585 3.960 -0.058 0.000 0.217 182 G C 1.693 176.644 174.900 0.085 0.000 1.158 182 G CA 0.855 45.972 45.100 0.028 0.000 0.771 182 G HN 0.630 nan 8.290 nan 0.000 0.545 183 H N -0.299 118.808 119.070 0.061 0.000 2.387 183 H HA -0.124 4.400 4.556 -0.054 0.000 0.299 183 H C 2.161 177.600 175.328 0.185 0.000 1.099 183 H CA 1.614 57.747 56.048 0.141 0.000 1.315 183 H CB -0.258 29.644 29.762 0.234 0.000 1.380 183 H HN 0.321 nan 8.280 nan 0.000 0.513 184 F N 1.074 121.090 119.950 0.109 0.000 2.146 184 F HA -0.113 4.392 4.527 -0.038 0.000 0.298 184 F C 2.636 178.421 175.800 -0.024 0.000 1.096 184 F CA 1.130 59.166 58.000 0.061 0.000 1.275 184 F CB -0.460 38.414 39.000 -0.209 0.000 1.008 184 F HN 0.072 nan 8.300 nan 0.000 0.480 185 M N -0.293 119.174 119.600 -0.222 0.000 2.149 185 M HA -0.228 4.217 4.480 -0.058 0.000 0.261 185 M C 2.151 178.282 176.300 -0.282 0.000 1.064 185 M CA 1.586 56.696 55.300 -0.316 0.000 1.102 185 M CB -0.597 31.906 32.600 -0.161 0.000 1.369 185 M HN 0.214 nan 8.290 nan 0.000 0.408 186 L N -0.844 120.258 121.223 -0.201 0.000 2.156 186 L HA -0.139 4.166 4.340 -0.058 0.000 0.208 186 L C 2.628 179.407 176.870 -0.151 0.000 1.095 186 L CA 0.615 55.339 54.840 -0.194 0.000 0.770 186 L CB -0.627 41.352 42.059 -0.133 0.000 0.914 186 L HN 0.220 nan 8.230 nan 0.000 0.439 187 R N 0.538 120.941 120.500 -0.162 0.000 2.105 187 R HA -0.159 4.147 4.340 -0.058 0.000 0.239 187 R C 2.078 178.333 176.300 -0.075 0.000 1.135 187 R CA 1.781 57.842 56.100 -0.066 0.000 0.967 187 R CB -1.357 29.003 30.300 0.101 0.000 0.861 187 R HN 0.332 nan 8.270 nan 0.000 0.442 188 C N 0.197 119.344 119.300 -0.255 0.000 2.437 188 C HA 0.087 4.512 4.460 -0.058 0.000 0.283 188 C C 2.276 177.229 174.990 -0.062 0.000 1.424 188 C CA 0.223 59.141 59.018 -0.167 0.000 1.782 188 C CB -1.125 26.401 27.740 -0.356 0.000 1.833 188 C HN 0.455 nan 8.230 nan 0.000 0.532 189 L N 0.759 121.939 121.223 -0.073 0.000 2.478 189 L HA -0.026 4.279 4.340 -0.058 0.000 0.223 189 L C 2.169 179.066 176.870 0.045 0.000 1.140 189 L CA 1.571 56.399 54.840 -0.020 0.000 0.842 189 L CB -0.585 41.438 42.059 -0.058 0.000 0.953 189 L HN 0.502 nan 8.230 nan 0.000 0.452 190 T N -5.938 108.646 114.554 0.050 0.000 3.132 190 T HA 0.129 4.445 4.350 -0.058 0.000 0.274 190 T C 0.425 175.151 174.700 0.045 0.000 1.011 190 T CA -0.226 61.910 62.100 0.060 0.000 0.899 190 T CB 0.370 69.279 68.868 0.068 0.000 1.089 190 T HN 0.038 nan 8.240 nan 0.000 0.543 191 T N 0.475 115.056 114.554 0.045 0.000 2.909 191 T HA 0.406 4.721 4.350 -0.058 0.000 0.299 191 T C -0.804 173.913 174.700 0.027 0.000 1.073 191 T CA -0.643 61.473 62.100 0.027 0.000 0.999 191 T CB 1.726 70.604 68.868 0.017 0.000 1.098 191 T HN -0.007 nan 8.240 nan 0.000 0.477 192 D N 1.742 122.146 120.400 0.006 0.000 2.340 192 D HA 0.027 4.633 4.640 -0.058 0.000 0.217 192 D C 1.649 177.948 176.300 -0.001 0.000 1.081 192 D CA 0.055 54.067 54.000 0.020 0.000 0.842 192 D CB 0.351 41.163 40.800 0.020 0.000 0.934 192 D HN 0.883 nan 8.370 nan 0.000 0.511 193 E N 0.337 120.471 120.200 -0.109 0.000 2.268 193 E HA -0.207 4.108 4.350 -0.058 0.000 0.195 193 E C 0.606 177.077 176.600 -0.215 0.000 0.995 193 E CA 0.872 57.133 56.400 -0.231 0.000 0.836 193 E CB -0.222 29.224 29.700 -0.425 0.000 0.763 193 E HN 0.292 nan 8.360 nan 0.000 0.491 194 Y N 1.387 121.776 120.300 0.147 0.000 2.458 194 Y HA 0.216 4.729 4.550 -0.061 0.000 0.256 194 Y C -0.067 175.940 175.900 0.178 0.000 1.159 194 Y CA -0.726 57.498 58.100 0.207 0.000 1.261 194 Y CB 0.220 38.772 38.460 0.154 0.000 1.119 194 Y HN -0.097 nan 8.280 nan 0.000 0.524 195 D N 0.483 121.008 120.400 0.208 0.000 2.493 195 D HA 0.271 4.877 4.640 -0.058 0.000 0.240 195 D C 1.462 177.725 176.300 -0.060 0.000 1.142 195 D CA 1.552 55.598 54.000 0.076 0.000 0.872 195 D CB 0.769 41.600 40.800 0.052 0.000 1.173 195 D HN 0.467 nan 8.370 nan 0.000 0.467 196 G N 1.567 110.287 108.800 -0.134 0.000 2.159 196 G HA2 -0.220 3.706 3.960 -0.058 0.000 0.256 196 G HA3 -0.220 3.706 3.960 -0.058 0.000 0.256 196 G C 0.222 174.852 174.900 -0.451 0.000 0.977 196 G CA 0.085 45.026 45.100 -0.266 0.000 0.652 196 G HN 0.649 nan 8.290 nan 0.000 0.531 197 H N -0.201 118.872 119.070 0.006 0.000 2.710 197 H HA 0.695 5.218 4.556 -0.055 0.000 0.361 197 H C -0.363 174.954 175.328 -0.018 0.000 1.175 197 H CA -0.069 56.002 56.048 0.039 0.000 1.206 197 H CB 1.824 31.663 29.762 0.128 0.000 1.750 197 H HN 0.141 nan 8.280 nan 0.000 0.553 198 S N 0.936 116.733 115.700 0.161 0.000 2.489 198 S HA 0.425 4.860 4.470 -0.058 0.000 0.291 198 S C 0.007 174.647 174.600 0.067 0.000 1.151 198 S CA -0.732 57.494 58.200 0.043 0.000 1.082 198 S CB 1.179 64.381 63.200 0.004 0.000 1.019 198 S HN 0.694 nan 8.310 nan 0.000 0.492 199 T N 0.293 114.856 114.554 0.014 0.000 2.893 199 T HA 0.594 4.909 4.350 -0.058 0.000 0.291 199 T C -1.369 173.320 174.700 -0.019 0.000 1.028 199 T CA -0.655 61.442 62.100 -0.005 0.000 0.995 199 T CB 1.206 70.040 68.868 -0.056 0.000 1.051 199 T HN 0.518 nan 8.240 nan 0.000 0.470 200 Y N 4.039 124.225 120.300 -0.189 0.000 2.526 200 Y HA 0.475 4.981 4.550 -0.072 0.000 0.328 200 Y C -2.858 172.900 175.900 -0.238 0.000 0.995 200 Y CA -2.573 55.412 58.100 -0.192 0.000 1.304 200 Y CB 1.893 40.288 38.460 -0.109 0.000 1.096 200 Y HN 0.494 nan 8.280 nan 0.000 0.499 201 P HA 0.334 nan 4.420 nan 0.000 0.286 201 P C -1.026 175.897 177.300 -0.627 0.000 1.269 201 P CA 0.022 62.736 63.100 -0.645 0.000 0.787 201 P CB 1.778 33.013 31.700 -0.775 0.000 0.920 202 S N 1.986 117.484 115.700 -0.337 0.000 2.588 202 S HA 0.663 5.099 4.470 -0.058 0.000 0.269 202 S C -1.573 173.061 174.600 0.058 0.000 1.157 202 S CA -0.575 57.517 58.200 -0.180 0.000 0.824 202 S CB 1.884 64.965 63.200 -0.198 0.000 1.126 202 S HN 0.683 nan 8.310 nan 0.000 0.464 203 H N -0.157 118.863 119.070 -0.084 0.000 3.079 203 H HA 0.427 4.959 4.556 -0.041 0.000 0.356 203 H C -1.662 173.492 175.328 -0.290 0.000 1.221 203 H CA -0.268 55.627 56.048 -0.255 0.000 1.185 203 H CB 1.854 31.299 29.762 -0.529 0.000 1.882 203 H HN 0.742 nan 8.280 nan 0.000 0.543 204 Q N 3.617 122.951 119.800 -0.778 0.000 2.360 204 Q HA 0.248 4.553 4.340 -0.058 0.000 0.254 204 Q C -0.697 174.860 176.000 -0.738 0.000 0.975 204 Q CA -0.493 54.990 55.803 -0.533 0.000 0.912 204 Q CB 1.126 29.667 28.738 -0.329 0.000 1.212 204 Q HN 0.444 nan 8.270 nan 0.000 0.452 205 Y N 0.000 120.210 120.300 -0.149 0.000 2.660 205 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 205 Y CA 0.000 58.092 58.100 -0.014 0.000 1.940 205 Y CB 0.000 38.507 38.460 0.078 0.000 1.050 205 Y HN 0.000 nan 8.280 nan 0.000 0.758