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 2br8_1_B DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRER 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.995 176.000 -0.009 0.000 1.003 1 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 1 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 2 A N 0.903 123.714 122.820 -0.015 0.000 3.408 2 A HA -0.329 3.991 4.320 -0.000 0.000 0.269 2 A C 0.831 178.397 177.584 -0.030 0.000 1.124 2 A CA 2.000 54.022 52.037 -0.024 0.000 0.999 2 A CB -1.616 17.372 19.000 -0.020 0.000 1.067 2 A HN 0.818 nan 8.150 nan 0.000 0.815 3 N N -1.168 117.519 118.700 -0.022 0.000 2.331 3 N HA -0.035 4.705 4.740 -0.000 0.000 0.180 3 N C 1.439 176.919 175.510 -0.051 0.000 1.019 3 N CA 1.476 54.522 53.050 -0.006 0.000 0.881 3 N CB -0.273 38.228 38.487 0.023 0.000 0.972 3 N HN 0.643 nan 8.380 nan 0.000 0.435 4 L N 0.991 122.151 121.223 -0.105 0.000 2.156 4 L HA 0.120 4.460 4.340 -0.000 0.000 0.208 4 L C 2.115 178.825 176.870 -0.265 0.000 1.095 4 L CA 1.060 55.763 54.840 -0.227 0.000 0.770 4 L CB -0.338 41.619 42.059 -0.169 0.000 0.914 4 L HN 0.036 nan 8.230 nan 0.000 0.439 5 M N -1.406 118.103 119.600 -0.153 0.000 2.279 5 M HA -0.199 4.281 4.480 -0.000 0.000 0.264 5 M C 2.347 178.565 176.300 -0.137 0.000 1.062 5 M CA 1.396 56.619 55.300 -0.129 0.000 1.099 5 M CB -0.201 32.357 32.600 -0.071 0.000 1.394 5 M HN 0.182 nan 8.290 nan 0.000 0.426 6 R N 0.324 120.755 120.500 -0.115 0.000 2.055 6 R HA -0.104 4.236 4.340 -0.000 0.000 0.226 6 R C 2.114 178.323 176.300 -0.152 0.000 1.135 6 R CA 1.029 57.089 56.100 -0.067 0.000 0.959 6 R CB -0.255 30.062 30.300 0.028 0.000 0.854 6 R HN 0.235 nan 8.270 nan 0.000 0.431 7 L N 1.780 122.807 121.223 -0.327 0.000 2.012 7 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 7 L C 1.881 178.244 176.870 -0.846 0.000 1.073 7 L CA 1.923 56.263 54.840 -0.834 0.000 0.748 7 L CB -0.373 40.927 42.059 -1.265 0.000 0.891 7 L HN 0.073 nan 8.230 nan 0.000 0.431 8 K N -1.051 118.858 120.400 -0.819 0.000 2.044 8 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 8 K C 2.361 178.692 176.600 -0.449 0.000 1.049 8 K CA 1.763 57.600 56.287 -0.750 0.000 0.927 8 K CB -0.463 31.785 32.500 -0.420 0.000 0.713 8 K HN 0.428 nan 8.250 nan 0.000 0.443 9 S N 1.007 116.555 115.700 -0.252 0.000 2.368 9 S HA -0.150 4.320 4.470 -0.000 0.000 0.224 9 S C 1.434 175.957 174.600 -0.130 0.000 1.029 9 S CA 1.479 59.612 58.200 -0.113 0.000 0.988 9 S CB -0.187 62.972 63.200 -0.067 0.000 0.838 9 S HN 0.198 nan 8.310 nan 0.000 0.462 10 D N 0.957 121.243 120.400 -0.190 0.000 2.178 10 D HA 0.005 4.645 4.640 -0.000 0.000 0.202 10 D C 1.887 178.072 176.300 -0.190 0.000 0.974 10 D CA 0.726 54.645 54.000 -0.135 0.000 0.841 10 D CB -0.171 40.592 40.800 -0.061 0.000 0.953 10 D HN 0.397 nan 8.370 nan 0.000 0.478 11 L N -0.706 120.279 121.223 -0.397 0.000 2.084 11 L HA 0.010 4.350 4.340 -0.000 0.000 0.202 11 L C 1.541 178.263 176.870 -0.246 0.000 1.074 11 L CA 0.697 55.281 54.840 -0.426 0.000 0.757 11 L CB -0.265 41.339 42.059 -0.757 0.000 0.918 11 L HN -0.070 nan 8.230 nan 0.000 0.444 12 F N -0.413 119.527 119.950 -0.016 0.000 2.696 12 F HA 0.111 4.638 4.527 -0.000 0.000 0.296 12 F C 0.616 176.422 175.800 0.010 0.000 1.181 12 F CA -0.033 57.976 58.000 0.015 0.000 1.411 12 F CB -0.383 38.625 39.000 0.014 0.000 1.014 12 F HN 0.140 nan 8.300 nan 0.000 0.512 13 N N -0.292 118.474 118.700 0.111 0.000 2.390 13 N HA 0.162 4.902 4.740 -0.000 0.000 0.259 13 N C -0.457 175.088 175.510 0.058 0.000 1.395 13 N CA -0.326 52.772 53.050 0.079 0.000 0.852 13 N CB 0.528 39.046 38.487 0.051 0.000 1.371 13 N HN -0.056 nan 8.380 nan 0.000 0.491 14 R N -0.058 120.481 120.500 0.065 0.000 2.514 14 R HA 0.424 4.764 4.340 -0.000 0.000 0.301 14 R C 0.998 177.343 176.300 0.076 0.000 0.962 14 R CA -0.387 55.748 56.100 0.059 0.000 0.882 14 R CB 0.913 31.243 30.300 0.049 0.000 1.143 14 R HN -0.042 nan 8.270 nan 0.000 0.452 15 S N 3.175 118.912 115.700 0.063 0.000 2.426 15 S HA -0.174 4.296 4.470 -0.000 0.000 0.253 15 S C -1.157 173.490 174.600 0.078 0.000 1.104 15 S CA 1.625 59.863 58.200 0.063 0.000 1.158 15 S CB -1.141 62.088 63.200 0.049 0.000 1.043 15 S HN 0.665 nan 8.310 nan 0.000 0.443 16 P HA 0.093 nan 4.420 nan 0.000 0.237 16 P C -0.660 176.730 177.300 0.149 0.000 1.149 16 P CA 0.303 63.469 63.100 0.110 0.000 1.254 16 P CB -0.397 31.370 31.700 0.112 0.000 1.382 17 M N 5.415 125.100 119.600 0.143 0.000 2.084 17 M HA 0.200 4.680 4.480 -0.000 0.000 0.351 17 M C -0.783 175.625 176.300 0.179 0.000 1.240 17 M CA -1.667 53.743 55.300 0.183 0.000 1.083 17 M CB -0.175 32.517 32.600 0.153 0.000 1.593 17 M HN 0.132 nan 8.290 nan 0.000 0.463 18 Y N 8.883 129.225 120.300 0.070 0.000 2.729 18 Y HA 0.200 4.750 4.550 -0.000 0.000 0.331 18 Y C -1.474 174.359 175.900 -0.112 0.000 1.208 18 Y CA -0.868 57.192 58.100 -0.067 0.000 1.521 18 Y CB 0.399 38.760 38.460 -0.165 0.000 1.233 18 Y HN 0.642 nan 8.280 nan 0.000 0.539 19 P HA 0.193 nan 4.420 nan 0.000 0.249 19 P C 0.201 177.144 177.300 -0.595 0.000 1.229 19 P CA 1.106 63.952 63.100 -0.425 0.000 0.788 19 P CB -0.061 31.473 31.700 -0.276 0.000 1.072 20 G N 1.172 109.102 108.800 -1.450 0.000 2.707 20 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.686 20 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.686 20 G C -3.153 171.195 174.900 -0.919 0.000 1.315 20 G CA -0.774 43.694 45.100 -1.052 0.000 0.832 20 G HN 0.066 nan 8.290 nan 0.000 0.573 21 P HA 0.517 nan 4.420 nan 0.000 0.274 21 P C 0.228 177.376 177.300 -0.254 0.000 1.256 21 P CA 0.531 63.410 63.100 -0.368 0.000 0.795 21 P CB 1.186 32.655 31.700 -0.385 0.000 1.038 22 T N -3.562 110.922 114.554 -0.117 0.000 2.864 22 T HA 0.277 4.627 4.350 -0.000 0.000 0.299 22 T C 0.900 175.604 174.700 0.006 0.000 1.166 22 T CA -0.883 61.205 62.100 -0.019 0.000 1.007 22 T CB 1.637 70.496 68.868 -0.015 0.000 1.219 22 T HN 0.267 nan 8.240 nan 0.000 0.506 23 K N 0.206 120.634 120.400 0.046 0.000 2.160 23 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 23 K C 0.859 177.450 176.600 -0.014 0.000 1.047 23 K CA 1.844 58.154 56.287 0.038 0.000 0.930 23 K CB -0.448 32.082 32.500 0.050 0.000 0.720 23 K HN 0.618 nan 8.250 nan 0.000 0.450 24 D N 0.217 120.609 120.400 -0.014 0.000 2.194 24 D HA -0.092 4.548 4.640 -0.000 0.000 0.204 24 D C 0.175 176.464 176.300 -0.019 0.000 0.964 24 D CA 0.915 54.901 54.000 -0.024 0.000 0.846 24 D CB 0.064 40.854 40.800 -0.017 0.000 0.962 24 D HN 0.211 nan 8.370 nan 0.000 0.490 25 D N 0.543 120.935 120.400 -0.015 0.000 2.607 25 D HA 0.156 4.796 4.640 -0.000 0.000 0.318 25 D C -2.551 173.742 176.300 -0.013 0.000 1.212 25 D CA -2.012 51.983 54.000 -0.008 0.000 0.861 25 D CB 1.050 41.852 40.800 0.003 0.000 1.064 25 D HN -0.071 nan 8.370 nan 0.000 0.500 26 P HA 0.196 nan 4.420 nan 0.000 0.272 26 P C -0.852 176.448 177.300 -0.001 0.000 1.230 26 P CA -0.688 62.410 63.100 -0.002 0.000 0.788 26 P CB 1.429 33.148 31.700 0.032 0.000 0.949 27 L N 1.541 122.762 121.223 -0.004 0.000 2.381 27 L HA 0.492 4.832 4.340 -0.000 0.000 0.268 27 L C -0.455 176.453 176.870 0.062 0.000 0.997 27 L CA -0.129 54.724 54.840 0.021 0.000 0.818 27 L CB 1.986 44.040 42.059 -0.008 0.000 1.310 27 L HN 0.266 nan 8.230 nan 0.000 0.416 28 T N 3.751 118.359 114.554 0.090 0.000 2.767 28 T HA 0.635 4.985 4.350 -0.000 0.000 0.284 28 T C -0.708 174.089 174.700 0.162 0.000 0.973 28 T CA -0.330 61.832 62.100 0.104 0.000 0.996 28 T CB 1.185 70.100 68.868 0.078 0.000 0.927 28 T HN 0.338 nan 8.240 nan 0.000 0.456 29 V N 3.896 123.901 119.914 0.151 0.000 2.448 29 V HA 0.450 4.570 4.120 -0.000 0.000 0.295 29 V C 0.301 176.471 176.094 0.127 0.000 1.025 29 V CA -0.776 61.638 62.300 0.190 0.000 0.859 29 V CB 2.004 33.920 31.823 0.155 0.000 0.988 29 V HN 0.939 nan 8.190 nan 0.000 0.431 30 T N 6.070 120.699 114.554 0.125 0.000 2.829 30 T HA 0.698 5.048 4.350 -0.000 0.000 0.282 30 T C -0.771 173.925 174.700 -0.006 0.000 0.990 30 T CA -0.299 61.831 62.100 0.050 0.000 1.028 30 T CB 1.364 70.252 68.868 0.033 0.000 0.951 30 T HN 0.303 nan 8.240 nan 0.000 0.460 31 L N 2.420 123.600 121.223 -0.072 0.000 2.410 31 L HA 0.786 5.126 4.340 -0.000 0.000 0.270 31 L C -0.128 176.554 176.870 -0.314 0.000 0.983 31 L CA 0.020 54.721 54.840 -0.232 0.000 0.822 31 L CB 1.808 43.757 42.059 -0.183 0.000 1.285 31 L HN 0.860 nan 8.230 nan 0.000 0.409 32 G N 2.867 111.335 108.800 -0.553 0.000 2.746 32 G HA2 0.640 4.600 3.960 -0.000 0.000 0.297 32 G HA3 0.640 4.600 3.960 -0.000 0.000 0.297 32 G C -1.889 172.631 174.900 -0.634 0.000 1.426 32 G CA -0.350 44.512 45.100 -0.398 0.000 0.989 32 G HN 0.231 nan 8.290 nan 0.000 0.520 33 F N 0.232 120.125 119.950 -0.095 0.000 2.546 33 F HA 0.663 5.189 4.527 -0.000 0.000 0.320 33 F C 0.361 176.152 175.800 -0.016 0.000 1.076 33 F CA -0.765 57.182 58.000 -0.089 0.000 0.928 33 F CB 3.134 41.992 39.000 -0.236 0.000 1.189 33 F HN 0.272 nan 8.300 nan 0.000 0.465 34 T N 4.282 118.964 114.554 0.213 0.000 2.833 34 T HA 0.347 4.697 4.350 -0.000 0.000 0.297 34 T C -0.617 174.117 174.700 0.057 0.000 1.015 34 T CA -0.535 61.636 62.100 0.118 0.000 0.963 34 T CB 0.675 69.630 68.868 0.146 0.000 0.955 34 T HN 0.195 nan 8.240 nan 0.000 0.449 35 L N 3.863 125.145 121.223 0.098 0.000 2.361 35 L HA 0.261 4.601 4.340 -0.000 0.000 0.278 35 L C 1.325 178.300 176.870 0.175 0.000 1.113 35 L CA 0.599 55.535 54.840 0.160 0.000 0.849 35 L CB 1.041 43.211 42.059 0.185 0.000 1.155 35 L HN 0.805 nan 8.230 nan 0.000 0.452 36 Q N 1.314 121.126 119.800 0.019 0.000 2.387 36 Q HA 0.078 4.418 4.340 -0.000 0.000 0.208 36 Q C -0.466 175.336 176.000 -0.330 0.000 0.935 36 Q CA 0.538 56.245 55.803 -0.161 0.000 0.891 36 Q CB 1.083 29.631 28.738 -0.316 0.000 1.007 36 Q HN 0.630 nan 8.270 nan 0.000 0.548 37 D N -0.850 119.463 120.400 -0.144 0.000 2.878 37 D HA 0.278 4.918 4.640 -0.000 0.000 0.211 37 D C -1.509 174.859 176.300 0.113 0.000 1.271 37 D CA -0.311 53.586 54.000 -0.171 0.000 0.845 37 D CB 1.384 42.113 40.800 -0.118 0.000 1.679 37 D HN -0.019 nan 8.370 nan 0.000 0.536 38 I N 3.954 124.662 120.570 0.229 0.000 2.322 38 I HA 0.111 4.281 4.170 -0.000 0.000 0.292 38 I C 1.418 177.635 176.117 0.167 0.000 1.060 38 I CA -0.343 61.015 61.300 0.097 0.000 1.309 38 I CB 1.289 39.210 38.000 -0.131 0.000 1.415 38 I HN 0.300 nan 8.210 nan 0.000 0.492 39 V N 4.965 124.941 119.914 0.103 0.000 2.446 39 V HA 0.013 4.133 4.120 -0.000 0.000 0.244 39 V C 0.684 176.875 176.094 0.163 0.000 1.039 39 V CA 1.046 63.417 62.300 0.118 0.000 1.045 39 V CB -0.448 31.411 31.823 0.059 0.000 0.681 39 V HN 0.711 nan 8.190 nan 0.000 0.459 40 K N -0.495 119.960 120.400 0.092 0.000 2.523 40 K HA 0.627 4.947 4.320 -0.000 0.000 0.257 40 K C -1.889 174.682 176.600 -0.049 0.000 0.932 40 K CA -0.386 55.950 56.287 0.082 0.000 0.812 40 K CB 2.675 35.201 32.500 0.043 0.000 1.326 40 K HN -0.107 nan 8.250 nan 0.000 0.433 41 V N 2.763 122.669 119.914 -0.013 0.000 2.604 41 V HA 0.427 4.547 4.120 -0.000 0.000 0.305 41 V C -1.334 174.755 176.094 -0.008 0.000 1.043 41 V CA -0.636 61.615 62.300 -0.082 0.000 0.888 41 V CB 1.883 33.627 31.823 -0.131 0.000 0.995 41 V HN 0.828 nan 8.190 nan 0.000 0.429 42 D N 2.213 122.589 120.400 -0.040 0.000 2.473 42 D HA 0.266 4.906 4.640 -0.000 0.000 0.253 42 D C 0.805 177.088 176.300 -0.027 0.000 1.233 42 D CA -0.056 53.931 54.000 -0.022 0.000 0.908 42 D CB 2.192 42.973 40.800 -0.032 0.000 1.170 42 D HN 0.530 nan 8.370 nan 0.000 0.558 43 S N 1.401 117.096 115.700 -0.009 0.000 2.501 43 S HA -0.088 4.382 4.470 -0.000 0.000 0.220 43 S C 1.726 176.319 174.600 -0.013 0.000 0.997 43 S CA 0.812 59.005 58.200 -0.012 0.000 0.919 43 S CB -0.011 63.189 63.200 0.000 0.000 0.778 43 S HN 0.343 nan 8.310 nan 0.000 0.523 44 S N 1.991 117.686 115.700 -0.009 0.000 2.406 44 S HA 0.025 4.495 4.470 -0.000 0.000 0.224 44 S C 1.250 175.841 174.600 -0.014 0.000 1.030 44 S CA 0.625 58.820 58.200 -0.009 0.000 0.958 44 S CB -1.130 62.068 63.200 -0.004 0.000 0.811 44 S HN 0.749 nan 8.310 nan 0.000 0.489 45 T N 0.092 114.634 114.554 -0.019 0.000 2.884 45 T HA 0.445 4.795 4.350 -0.000 0.000 0.277 45 T C -0.403 174.274 174.700 -0.037 0.000 0.976 45 T CA -0.988 61.096 62.100 -0.026 0.000 0.956 45 T CB 0.480 69.331 68.868 -0.028 0.000 1.113 45 T HN 0.290 nan 8.240 nan 0.000 0.554 46 N N 0.827 119.499 118.700 -0.046 0.000 3.012 46 N HA 0.283 5.023 4.740 -0.000 0.000 0.270 46 N C -1.150 174.292 175.510 -0.113 0.000 1.469 46 N CA -0.308 52.703 53.050 -0.066 0.000 0.928 46 N CB 0.674 39.132 38.487 -0.049 0.000 1.219 46 N HN 0.567 nan 8.380 nan 0.000 0.492 47 E N 0.639 120.757 120.200 -0.136 0.000 2.238 47 E HA 0.527 4.877 4.350 -0.000 0.000 0.267 47 E C -0.972 175.457 176.600 -0.285 0.000 0.887 47 E CA -0.841 55.430 56.400 -0.214 0.000 0.769 47 E CB 2.851 32.470 29.700 -0.135 0.000 1.187 47 E HN -0.031 nan 8.360 nan 0.000 0.416 48 V N 2.216 121.816 119.914 -0.523 0.000 2.735 48 V HA 0.305 4.425 4.120 -0.000 0.000 0.310 48 V C -1.119 174.761 176.094 -0.357 0.000 1.061 48 V CA -0.914 61.085 62.300 -0.501 0.000 0.913 48 V CB 2.224 33.670 31.823 -0.629 0.000 1.005 48 V HN 0.639 nan 8.190 nan 0.000 0.428 49 D N 3.861 124.183 120.400 -0.130 0.000 2.256 49 D HA 0.656 5.296 4.640 -0.000 0.000 0.240 49 D C -0.688 175.673 176.300 0.101 0.000 1.062 49 D CA -0.049 53.968 54.000 0.029 0.000 0.832 49 D CB 1.766 42.579 40.800 0.022 0.000 1.135 49 D HN 0.281 nan 8.370 nan 0.000 0.484 50 L N 1.346 122.706 121.223 0.229 0.000 2.365 50 L HA 0.571 4.911 4.340 -0.000 0.000 0.273 50 L C -0.510 176.496 176.870 0.227 0.000 1.000 50 L CA -1.258 53.730 54.840 0.246 0.000 0.819 50 L CB 2.090 44.353 42.059 0.340 0.000 1.284 50 L HN -0.018 nan 8.230 nan 0.000 0.418 51 V N 3.240 123.237 119.914 0.138 0.000 2.398 51 V HA 0.487 4.607 4.120 -0.000 0.000 0.286 51 V C -0.867 175.259 176.094 0.052 0.000 1.026 51 V CA -0.439 61.874 62.300 0.022 0.000 0.868 51 V CB 1.070 32.861 31.823 -0.053 0.000 0.982 51 V HN 0.674 nan 8.190 nan 0.000 0.443 52 Y N 3.567 123.827 120.300 -0.067 0.000 2.609 52 Y HA 0.768 5.318 4.550 -0.000 0.000 0.336 52 Y C -1.854 174.035 175.900 -0.019 0.000 1.129 52 Y CA -1.827 56.204 58.100 -0.115 0.000 1.040 52 Y CB 1.196 39.671 38.460 0.025 0.000 1.310 52 Y HN 0.425 nan 8.280 nan 0.000 0.460 53 Y N 1.064 121.468 120.300 0.172 0.000 2.330 53 Y HA 0.446 4.996 4.550 -0.000 0.000 0.336 53 Y C 0.014 175.994 175.900 0.133 0.000 1.036 53 Y CA -1.715 56.408 58.100 0.039 0.000 1.125 53 Y CB 1.607 40.061 38.460 -0.009 0.000 1.194 53 Y HN 0.726 nan 8.280 nan 0.000 0.469 54 E N 3.282 123.575 120.200 0.156 0.000 2.102 54 E HA 0.162 4.512 4.350 -0.000 0.000 0.263 54 E C -1.080 175.389 176.600 -0.219 0.000 0.894 54 E CA -0.655 55.697 56.400 -0.081 0.000 0.746 54 E CB 0.814 30.532 29.700 0.029 0.000 1.129 54 E HN 0.735 nan 8.360 nan 0.000 0.416 55 Q N 4.138 123.785 119.800 -0.256 0.000 2.337 55 Q HA 0.114 4.454 4.340 -0.000 0.000 0.255 55 Q C -0.879 175.018 176.000 -0.171 0.000 0.997 55 Q CA -0.127 55.565 55.803 -0.185 0.000 0.925 55 Q CB 0.799 29.456 28.738 -0.134 0.000 1.212 55 Q HN 0.529 nan 8.270 nan 0.000 0.436 56 Q N 3.487 123.261 119.800 -0.042 0.000 2.282 56 Q HA 0.510 4.850 4.340 -0.000 0.000 0.260 56 Q C -0.887 175.238 176.000 0.209 0.000 0.964 56 Q CA -0.625 55.263 55.803 0.142 0.000 0.880 56 Q CB 2.433 31.374 28.738 0.337 0.000 1.286 56 Q HN 0.423 nan 8.270 nan 0.000 0.445 57 R N 2.437 123.081 120.500 0.240 0.000 2.621 57 R HA 0.550 4.890 4.340 -0.000 0.000 0.284 57 R C -1.979 174.517 176.300 0.328 0.000 0.998 57 R CA -0.349 55.815 56.100 0.108 0.000 0.895 57 R CB 1.507 31.802 30.300 -0.008 0.000 1.195 57 R HN 0.831 nan 8.270 nan 0.000 0.450 58 W N 2.109 123.432 121.300 0.040 0.000 2.923 58 W HA 0.557 5.217 4.660 -0.000 0.000 0.373 58 W C -1.978 174.541 176.519 -0.000 0.000 1.205 58 W CA -0.953 56.419 57.345 0.044 0.000 1.180 58 W CB 0.872 30.411 29.460 0.131 0.000 1.477 58 W HN 0.487 nan 8.180 nan 0.000 0.581 59 K N 1.666 122.176 120.400 0.183 0.000 2.535 59 K HA 0.625 4.945 4.320 -0.000 0.000 0.250 59 K C -1.943 174.667 176.600 0.017 0.000 0.948 59 K CA -0.527 55.757 56.287 -0.004 0.000 0.796 59 K CB 1.414 33.888 32.500 -0.042 0.000 1.216 59 K HN 0.670 nan 8.250 nan 0.000 0.432 60 L N 3.865 125.056 121.223 -0.053 0.000 2.362 60 L HA 0.400 4.740 4.340 -0.000 0.000 0.275 60 L C 0.864 177.667 176.870 -0.111 0.000 0.998 60 L CA -1.133 53.612 54.840 -0.159 0.000 0.820 60 L CB 1.675 43.559 42.059 -0.293 0.000 1.270 60 L HN 0.669 nan 8.230 nan 0.000 0.415 61 N N 0.872 119.510 118.700 -0.102 0.000 2.205 61 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 61 N C 1.754 177.254 175.510 -0.016 0.000 1.015 61 N CA 1.665 54.685 53.050 -0.050 0.000 0.862 61 N CB -0.020 38.449 38.487 -0.030 0.000 0.986 61 N HN 0.767 nan 8.380 nan 0.000 0.429 62 S N -0.127 115.557 115.700 -0.027 0.000 2.547 62 S HA 0.011 4.481 4.470 -0.000 0.000 0.235 62 S C 1.395 176.038 174.600 0.071 0.000 0.980 62 S CA 0.478 58.697 58.200 0.030 0.000 0.941 62 S CB -0.221 63.006 63.200 0.044 0.000 0.763 62 S HN 0.272 nan 8.310 nan 0.000 0.532 63 L N 0.319 121.582 121.223 0.068 0.000 3.122 63 L HA 0.445 4.784 4.340 -0.000 0.000 0.274 63 L C 0.071 177.067 176.870 0.210 0.000 1.222 63 L CA -0.215 54.719 54.840 0.156 0.000 1.028 63 L CB 0.059 42.202 42.059 0.140 0.000 1.386 63 L HN 0.246 nan 8.230 nan 0.000 0.578 64 M N 0.563 120.233 119.600 0.118 0.000 2.235 64 M HA 0.313 4.793 4.480 -0.000 0.000 0.351 64 M C -0.690 175.762 176.300 0.253 0.000 1.178 64 M CA -0.039 55.292 55.300 0.051 0.000 1.143 64 M CB 0.888 33.477 32.600 -0.017 0.000 1.530 64 M HN 0.159 nan 8.290 nan 0.000 0.461 65 W N 0.881 122.222 121.300 0.069 0.000 3.042 65 W HA 0.614 5.274 4.660 -0.000 0.000 0.342 65 W C -2.008 174.602 176.519 0.151 0.000 1.240 65 W CA -1.029 56.371 57.345 0.092 0.000 1.166 65 W CB 0.585 30.040 29.460 -0.009 0.000 1.469 65 W HN 0.468 nan 8.180 nan 0.000 0.579 66 D N 1.483 122.116 120.400 0.389 0.000 2.280 66 D HA 0.435 5.075 4.640 -0.000 0.000 0.236 66 D C -1.625 174.915 176.300 0.400 0.000 1.082 66 D CA -2.370 51.764 54.000 0.224 0.000 0.834 66 D CB 2.389 43.287 40.800 0.163 0.000 1.100 66 D HN 0.014 nan 8.370 nan 0.000 0.486 67 P HA -0.134 nan 4.420 nan 0.000 0.216 67 P C 0.959 178.363 177.300 0.174 0.000 1.150 67 P CA 0.894 64.131 63.100 0.229 0.000 0.837 67 P CB 0.167 31.841 31.700 -0.044 0.000 0.786 68 N N -0.461 118.289 118.700 0.082 0.000 2.430 68 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 68 N C 1.263 176.779 175.510 0.010 0.000 1.032 68 N CA 0.997 54.069 53.050 0.036 0.000 0.893 68 N CB -0.081 38.413 38.487 0.010 0.000 0.957 68 N HN 0.399 nan 8.380 nan 0.000 0.442 69 E N -0.984 119.230 120.200 0.022 0.000 2.400 69 E HA -0.008 4.342 4.350 -0.000 0.000 0.195 69 E C -0.157 176.211 176.600 -0.386 0.000 1.012 69 E CA 0.336 56.628 56.400 -0.181 0.000 0.875 69 E CB 0.323 29.890 29.700 -0.222 0.000 0.859 69 E HN 0.321 nan 8.360 nan 0.000 0.498 70 Y N 0.054 120.380 120.300 0.044 0.000 2.617 70 Y HA 0.319 4.869 4.550 -0.000 0.000 0.328 70 Y C 0.855 176.758 175.900 0.004 0.000 0.946 70 Y CA -0.401 57.696 58.100 -0.005 0.000 1.241 70 Y CB 1.174 39.598 38.460 -0.060 0.000 1.226 70 Y HN 0.033 nan 8.280 nan 0.000 0.582 71 G N 1.265 110.110 108.800 0.076 0.000 2.283 71 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.280 71 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.280 71 G C 0.380 175.325 174.900 0.074 0.000 1.029 71 G CA 0.651 45.783 45.100 0.054 0.000 0.840 71 G HN 0.830 nan 8.290 nan 0.000 0.505 72 N N -1.894 116.861 118.700 0.092 0.000 2.754 72 N HA -0.175 4.565 4.740 -0.000 0.000 0.248 72 N C 0.310 175.890 175.510 0.117 0.000 1.093 72 N CA 0.674 53.772 53.050 0.081 0.000 0.699 72 N CB -0.727 37.782 38.487 0.036 0.000 1.016 72 N HN 0.671 nan 8.380 nan 0.000 0.552 73 I N 0.985 121.680 120.570 0.208 0.000 2.396 73 I HA 0.032 4.202 4.170 -0.000 0.000 0.289 73 I C 1.829 178.209 176.117 0.439 0.000 1.056 73 I CA 0.102 61.565 61.300 0.271 0.000 1.365 73 I CB 0.957 39.083 38.000 0.211 0.000 1.407 73 I HN 0.226 nan 8.210 nan 0.000 0.509 74 T N 0.539 115.277 114.554 0.306 0.000 3.037 74 T HA 0.184 4.534 4.350 -0.000 0.000 0.251 74 T C -0.104 174.851 174.700 0.424 0.000 1.079 74 T CA -0.023 62.222 62.100 0.241 0.000 1.067 74 T CB -0.197 68.732 68.868 0.103 0.000 0.948 74 T HN 0.722 nan 8.240 nan 0.000 0.496 75 D N 0.376 121.092 120.400 0.526 0.000 2.694 75 D HA 0.511 5.151 4.640 -0.000 0.000 0.260 75 D C -1.053 175.514 176.300 0.445 0.000 1.250 75 D CA -1.137 53.147 54.000 0.473 0.000 0.763 75 D CB 0.480 41.385 40.800 0.176 0.000 1.311 75 D HN 0.302 nan 8.370 nan 0.000 0.420 76 F N -2.616 117.444 119.950 0.183 0.000 2.645 76 F HA 0.782 5.309 4.527 -0.000 0.000 0.310 76 F C -0.981 174.857 175.800 0.062 0.000 1.102 76 F CA -1.311 56.728 58.000 0.066 0.000 0.952 76 F CB 1.401 40.382 39.000 -0.032 0.000 1.326 76 F HN 0.130 nan 8.300 nan 0.000 0.456 77 R N 1.181 121.792 120.500 0.185 0.000 2.404 77 R HA 0.713 5.053 4.340 -0.000 0.000 0.291 77 R C -0.704 175.733 176.300 0.229 0.000 1.025 77 R CA -0.603 55.554 56.100 0.095 0.000 0.991 77 R CB 1.305 31.652 30.300 0.078 0.000 1.053 77 R HN 0.945 nan 8.270 nan 0.000 0.479 78 T N -0.708 113.927 114.554 0.134 0.000 2.889 78 T HA 0.171 4.521 4.350 -0.000 0.000 0.315 78 T C -0.830 173.894 174.700 0.040 0.000 1.291 78 T CA -0.480 61.730 62.100 0.184 0.000 1.028 78 T CB 1.369 70.481 68.868 0.406 0.000 1.235 78 T HN 0.562 nan 8.240 nan 0.000 0.491 79 S N 2.017 117.718 115.700 0.002 0.000 2.549 79 S HA 0.371 4.841 4.470 -0.000 0.000 0.286 79 S C 1.628 176.148 174.600 -0.133 0.000 1.314 79 S CA 0.226 58.392 58.200 -0.057 0.000 1.062 79 S CB 0.293 63.456 63.200 -0.060 0.000 0.865 79 S HN 0.997 nan 8.310 nan 0.000 0.498 80 A N 4.216 126.923 122.820 -0.189 0.000 2.216 80 A HA 0.242 4.562 4.320 -0.000 0.000 0.214 80 A C 2.082 179.527 177.584 -0.233 0.000 1.160 80 A CA 1.261 53.095 52.037 -0.339 0.000 0.725 80 A CB -0.863 17.706 19.000 -0.717 0.000 0.784 80 A HN 1.240 nan 8.150 nan 0.000 0.472 81 A N -0.599 122.121 122.820 -0.166 0.000 2.178 81 A HA 0.064 4.384 4.320 -0.000 0.000 0.211 81 A C 1.290 178.774 177.584 -0.168 0.000 1.157 81 A CA 0.990 52.948 52.037 -0.132 0.000 0.780 81 A CB -0.136 18.808 19.000 -0.093 0.000 0.828 81 A HN 0.350 nan 8.150 nan 0.000 0.476 82 D N -0.013 120.227 120.400 -0.267 0.000 2.363 82 D HA 0.125 4.765 4.640 -0.000 0.000 0.220 82 D C 0.634 176.676 176.300 -0.430 0.000 0.994 82 D CA 0.699 54.381 54.000 -0.530 0.000 0.890 82 D CB 0.051 40.292 40.800 -0.932 0.000 0.906 82 D HN 0.721 nan 8.370 nan 0.000 0.530 83 I N -4.910 115.581 120.570 -0.132 0.000 2.969 83 I HA 0.471 4.641 4.170 -0.000 0.000 0.307 83 I C -0.766 175.468 176.117 0.195 0.000 1.149 83 I CA -1.554 59.816 61.300 0.117 0.000 1.008 83 I CB 1.760 39.889 38.000 0.215 0.000 1.232 83 I HN -0.245 nan 8.210 nan 0.000 0.435 84 W N 4.034 125.423 121.300 0.149 0.000 2.181 84 W HA 0.551 5.211 4.660 -0.000 0.000 0.335 84 W C -0.434 176.132 176.519 0.078 0.000 1.310 84 W CA 0.820 58.244 57.345 0.132 0.000 1.226 84 W CB 0.916 30.528 29.460 0.254 0.000 1.155 84 W HN 0.789 nan 8.180 nan 0.000 0.565 85 T N 4.691 118.696 114.554 -0.915 0.000 2.909 85 T HA 0.534 4.884 4.350 -0.000 0.000 0.299 85 T C -2.566 171.030 174.700 -1.840 0.000 1.073 85 T CA -2.037 59.362 62.100 -1.169 0.000 0.999 85 T CB 1.599 70.175 68.868 -0.487 0.000 1.098 85 T HN 0.344 nan 8.240 nan 0.000 0.477 86 P HA 0.217 nan 4.420 nan 0.000 0.272 86 P C -0.309 176.750 177.300 -0.402 0.000 1.230 86 P CA -0.170 62.344 63.100 -0.976 0.000 0.788 86 P CB 0.564 31.938 31.700 -0.543 0.000 0.949 87 D N 1.103 121.451 120.400 -0.086 0.000 2.881 87 D HA 0.058 4.698 4.640 -0.000 0.000 0.240 87 D C 0.221 176.599 176.300 0.130 0.000 1.249 87 D CA -0.319 53.707 54.000 0.042 0.000 0.839 87 D CB -0.578 40.316 40.800 0.155 0.000 1.042 87 D HN 0.062 nan 8.370 nan 0.000 0.475 88 I N 1.313 121.931 120.570 0.081 0.000 2.598 88 I HA 0.102 4.272 4.170 -0.000 0.000 0.284 88 I C 0.528 176.747 176.117 0.171 0.000 1.140 88 I CA 0.290 61.671 61.300 0.135 0.000 1.420 88 I CB 0.015 38.075 38.000 0.100 0.000 1.387 88 I HN -0.032 nan 8.210 nan 0.000 0.553 89 T N 4.750 119.416 114.554 0.187 0.000 2.900 89 T HA 0.604 4.954 4.350 -0.000 0.000 0.295 89 T C -0.013 174.711 174.700 0.040 0.000 1.044 89 T CA -0.648 61.553 62.100 0.168 0.000 0.995 89 T CB 2.033 71.044 68.868 0.239 0.000 1.072 89 T HN 0.680 nan 8.240 nan 0.000 0.473 90 A N 1.641 124.466 122.820 0.008 0.000 2.444 90 A HA 0.384 4.704 4.320 -0.000 0.000 0.273 90 A C 0.256 177.798 177.584 -0.070 0.000 1.136 90 A CA -0.123 51.686 52.037 -0.380 0.000 0.799 90 A CB -0.313 18.470 19.000 -0.360 0.000 1.081 90 A HN 0.881 nan 8.150 nan 0.000 0.509 91 Y N 1.876 122.115 120.300 -0.102 0.000 2.583 91 Y HA -0.020 4.530 4.550 -0.000 0.000 0.293 91 Y C 1.981 177.900 175.900 0.031 0.000 1.157 91 Y CA 0.937 59.075 58.100 0.064 0.000 1.315 91 Y CB -0.054 38.430 38.460 0.040 0.000 1.021 91 Y HN 0.747 nan 8.280 nan 0.000 0.536 92 S N -1.929 113.830 115.700 0.098 0.000 2.855 92 S HA 0.208 4.678 4.470 -0.000 0.000 0.249 92 S C 0.480 175.148 174.600 0.113 0.000 1.033 92 S CA -0.290 57.969 58.200 0.098 0.000 1.038 92 S CB -0.560 62.693 63.200 0.089 0.000 0.960 92 S HN 0.174 nan 8.310 nan 0.000 0.548 93 S N 1.701 117.452 115.700 0.085 0.000 2.587 93 S HA 0.350 4.820 4.470 -0.000 0.000 0.260 93 S C 0.953 175.602 174.600 0.081 0.000 1.353 93 S CA 0.555 58.818 58.200 0.104 0.000 0.995 93 S CB 0.673 63.914 63.200 0.069 0.000 0.912 93 S HN 0.735 nan 8.310 nan 0.000 0.568 94 T N -2.027 112.567 114.554 0.068 0.000 3.087 94 T HA 0.435 4.785 4.350 -0.000 0.000 0.283 94 T C 0.232 174.945 174.700 0.022 0.000 0.956 94 T CA -0.558 61.563 62.100 0.035 0.000 0.894 94 T CB -0.087 68.792 68.868 0.018 0.000 1.160 94 T HN 0.683 nan 8.240 nan 0.000 0.532 95 R N 0.987 121.504 120.500 0.029 0.000 2.707 95 R HA 0.594 4.934 4.340 -0.000 0.000 0.272 95 R C -3.160 173.150 176.300 0.016 0.000 1.011 95 R CA -1.906 54.204 56.100 0.017 0.000 0.893 95 R CB 1.269 31.581 30.300 0.019 0.000 1.233 95 R HN 0.020 nan 8.270 nan 0.000 0.464 96 P HA -0.034 nan 4.420 nan 0.000 0.264 96 P C -0.484 176.825 177.300 0.014 0.000 1.193 96 P CA -0.216 62.882 63.100 -0.003 0.000 0.763 96 P CB 0.546 32.239 31.700 -0.012 0.000 0.810 97 V N 4.006 123.935 119.914 0.024 0.000 2.872 97 V HA -0.035 4.085 4.120 -0.000 0.000 0.307 97 V C 0.090 176.191 176.094 0.012 0.000 1.072 97 V CA 0.384 62.706 62.300 0.038 0.000 1.148 97 V CB 0.311 32.173 31.823 0.065 0.000 0.954 97 V HN 0.477 nan 8.190 nan 0.000 0.490 98 Q N 4.442 124.243 119.800 0.001 0.000 2.307 98 Q HA 0.489 4.829 4.340 -0.000 0.000 0.262 98 Q C -0.958 175.023 176.000 -0.032 0.000 0.961 98 Q CA -0.738 55.057 55.803 -0.012 0.000 0.882 98 Q CB 2.155 30.887 28.738 -0.010 0.000 1.264 98 Q HN 0.626 nan 8.270 nan 0.000 0.446 99 V N 3.994 123.894 119.914 -0.023 0.000 2.461 99 V HA 0.017 4.137 4.120 -0.000 0.000 0.275 99 V C 0.427 176.504 176.094 -0.029 0.000 1.047 99 V CA 0.040 62.323 62.300 -0.029 0.000 0.955 99 V CB 1.029 32.851 31.823 -0.002 0.000 0.988 99 V HN 0.726 nan 8.190 nan 0.000 0.471 100 L N 4.104 125.303 121.223 -0.041 0.000 2.515 100 L HA 0.229 4.569 4.340 -0.000 0.000 0.223 100 L C 1.193 178.048 176.870 -0.025 0.000 1.079 100 L CA 0.889 55.712 54.840 -0.028 0.000 0.857 100 L CB 0.094 42.140 42.059 -0.023 0.000 1.050 100 L HN 0.816 nan 8.230 nan 0.000 0.476 101 S N -1.759 113.920 115.700 -0.035 0.000 2.689 101 S HA 0.788 5.258 4.470 -0.000 0.000 0.306 101 S C -2.626 171.966 174.600 -0.013 0.000 1.104 101 S CA -1.298 56.877 58.200 -0.043 0.000 0.973 101 S CB 1.210 64.355 63.200 -0.093 0.000 1.121 101 S HN -0.146 nan 8.310 nan 0.000 0.523 102 P HA 0.251 nan 4.420 nan 0.000 0.271 102 P C -1.075 176.274 177.300 0.082 0.000 1.244 102 P CA -0.281 62.835 63.100 0.028 0.000 0.793 102 P CB 0.133 31.844 31.700 0.018 0.000 0.984 103 Q N 0.672 120.550 119.800 0.130 0.000 2.674 103 Q HA 0.492 4.832 4.340 -0.000 0.000 0.249 103 Q C -0.888 175.224 176.000 0.187 0.000 1.011 103 Q CA -0.044 55.934 55.803 0.292 0.000 0.734 103 Q CB 0.336 29.241 28.738 0.277 0.000 1.201 103 Q HN 0.365 nan 8.270 nan 0.000 0.498 104 I N 1.038 121.742 120.570 0.224 0.000 2.533 104 I HA 0.690 4.860 4.170 -0.000 0.000 0.290 104 I C -0.536 175.662 176.117 0.135 0.000 1.056 104 I CA -0.793 60.565 61.300 0.096 0.000 1.057 104 I CB 2.039 40.078 38.000 0.065 0.000 1.240 104 I HN 0.392 nan 8.210 nan 0.000 0.423 105 A N 4.947 127.769 122.820 0.004 0.000 2.330 105 A HA 0.809 5.129 4.320 -0.000 0.000 0.329 105 A C -1.086 176.448 177.584 -0.083 0.000 1.135 105 A CA -0.668 51.358 52.037 -0.018 0.000 0.817 105 A CB 1.905 20.809 19.000 -0.160 0.000 1.269 105 A HN 0.479 nan 8.150 nan 0.000 0.469 106 V N 2.139 121.980 119.914 -0.121 0.000 2.370 106 V HA 0.551 4.671 4.120 -0.000 0.000 0.283 106 V C -0.651 175.275 176.094 -0.281 0.000 1.023 106 V CA -0.301 61.889 62.300 -0.184 0.000 0.857 106 V CB 1.190 32.946 31.823 -0.112 0.000 0.985 106 V HN 0.684 nan 8.190 nan 0.000 0.443 107 V N 5.976 125.632 119.914 -0.429 0.000 2.532 107 V HA 0.593 4.713 4.120 -0.000 0.000 0.295 107 V C 0.407 176.399 176.094 -0.171 0.000 1.041 107 V CA -0.271 61.802 62.300 -0.379 0.000 0.926 107 V CB 1.883 33.386 31.823 -0.532 0.000 0.992 107 V HN 0.963 nan 8.190 nan 0.000 0.457 108 T N 1.672 116.134 114.554 -0.153 0.000 2.908 108 T HA 0.330 4.680 4.350 -0.000 0.000 0.290 108 T C 0.918 175.195 174.700 -0.705 0.000 1.034 108 T CA -0.172 61.783 62.100 -0.241 0.000 1.010 108 T CB 1.323 70.030 68.868 -0.267 0.000 1.068 108 T HN 0.989 nan 8.240 nan 0.000 0.481 109 H N 0.510 118.868 119.070 -1.187 0.000 2.518 109 H HA -0.056 4.500 4.556 -0.000 0.000 0.289 109 H C 1.315 176.143 175.328 -0.835 0.000 1.051 109 H CA 1.687 56.622 56.048 -1.856 0.000 1.280 109 H CB -0.082 28.707 29.762 -1.621 0.000 1.380 109 H HN 0.516 nan 8.280 nan 0.000 0.566 110 D N 0.010 119.800 120.400 -1.017 0.000 2.336 110 D HA 0.055 4.695 4.640 -0.000 0.000 0.229 110 D C 1.648 177.734 176.300 -0.356 0.000 1.061 110 D CA 0.470 54.112 54.000 -0.597 0.000 0.875 110 D CB -0.545 39.914 40.800 -0.570 0.000 0.904 110 D HN 0.652 nan 8.370 nan 0.000 0.525 111 G N 0.437 109.035 108.800 -0.337 0.000 2.148 111 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.254 111 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.254 111 G C 0.309 175.089 174.900 -0.200 0.000 0.981 111 G CA 0.490 45.483 45.100 -0.179 0.000 0.670 111 G HN 0.835 nan 8.290 nan 0.000 0.528 112 S N -0.865 114.675 115.700 -0.266 0.000 2.565 112 S HA 0.741 5.211 4.470 -0.000 0.000 0.274 112 S C -0.014 174.364 174.600 -0.370 0.000 1.309 112 S CA -0.260 57.766 58.200 -0.289 0.000 1.043 112 S CB 2.684 65.733 63.200 -0.252 0.000 0.939 112 S HN 1.029 nan 8.310 nan 0.000 0.504 113 V N 4.281 123.843 119.914 -0.585 0.000 2.604 113 V HA 0.582 4.702 4.120 -0.000 0.000 0.305 113 V C -0.252 175.410 176.094 -0.720 0.000 1.043 113 V CA -0.729 61.114 62.300 -0.761 0.000 0.888 113 V CB 1.683 32.753 31.823 -1.255 0.000 0.995 113 V HN 1.046 nan 8.190 nan 0.000 0.429 114 M N 5.100 124.436 119.600 -0.439 0.000 2.395 114 M HA 0.722 5.202 4.480 -0.000 0.000 0.307 114 M C -2.299 173.971 176.300 -0.051 0.000 1.091 114 M CA -0.560 54.594 55.300 -0.243 0.000 0.919 114 M CB 2.036 34.546 32.600 -0.151 0.000 1.662 114 M HN 0.642 nan 8.290 nan 0.000 0.440 115 F N 6.457 126.316 119.950 -0.151 0.000 2.585 115 F HA 0.569 5.096 4.527 -0.000 0.000 0.319 115 F C -1.890 173.896 175.800 -0.025 0.000 1.165 115 F CA -1.150 56.821 58.000 -0.048 0.000 0.949 115 F CB 1.304 40.352 39.000 0.080 0.000 1.218 115 F HN 0.497 nan 8.300 nan 0.000 0.453 116 I N 8.242 128.634 120.570 -0.297 0.000 2.750 116 I HA 0.276 4.446 4.170 -0.000 0.000 0.279 116 I C -2.437 173.400 176.117 -0.467 0.000 1.206 116 I CA -1.570 59.515 61.300 -0.359 0.000 1.101 116 I CB 0.815 38.693 38.000 -0.203 0.000 1.431 116 I HN 0.292 nan 8.210 nan 0.000 0.551 117 P HA 0.278 nan 4.420 nan 0.000 0.280 117 P C -0.331 176.831 177.300 -0.229 0.000 1.244 117 P CA -0.125 62.690 63.100 -0.476 0.000 0.784 117 P CB 1.574 32.916 31.700 -0.595 0.000 0.913 118 A N 3.722 126.462 122.820 -0.133 0.000 2.327 118 A HA 0.493 4.813 4.320 -0.000 0.000 0.283 118 A C -0.080 177.425 177.584 -0.131 0.000 1.127 118 A CA -0.200 51.844 52.037 0.012 0.000 0.810 118 A CB 0.293 19.361 19.000 0.114 0.000 1.066 118 A HN 0.612 nan 8.150 nan 0.000 0.492 119 Q N -0.107 119.517 119.800 -0.294 0.000 2.418 119 Q HA 0.494 4.834 4.340 -0.000 0.000 0.282 119 Q C -0.839 174.941 176.000 -0.367 0.000 1.044 119 Q CA -0.622 54.954 55.803 -0.377 0.000 0.813 119 Q CB 2.756 31.172 28.738 -0.538 0.000 1.428 119 Q HN 0.773 nan 8.270 nan 0.000 0.402 120 R N 1.872 122.274 120.500 -0.163 0.000 2.343 120 R HA 0.565 4.905 4.340 -0.000 0.000 0.320 120 R C -1.712 174.617 176.300 0.049 0.000 0.956 120 R CA -0.610 55.463 56.100 -0.046 0.000 0.836 120 R CB 0.726 31.017 30.300 -0.014 0.000 1.151 120 R HN 0.536 nan 8.270 nan 0.000 0.450 121 L N 2.860 124.193 121.223 0.183 0.000 2.341 121 L HA 0.474 4.814 4.340 -0.000 0.000 0.278 121 L C -1.098 175.933 176.870 0.269 0.000 1.005 121 L CA 0.027 55.031 54.840 0.273 0.000 0.818 121 L CB 2.327 44.667 42.059 0.468 0.000 1.259 121 L HN 0.536 nan 8.230 nan 0.000 0.418 122 S N 5.347 121.163 115.700 0.193 0.000 2.429 122 S HA 0.728 5.198 4.470 -0.000 0.000 0.302 122 S C -0.777 173.938 174.600 0.193 0.000 1.115 122 S CA -0.349 57.928 58.200 0.127 0.000 1.095 122 S CB 0.297 63.523 63.200 0.042 0.000 0.987 122 S HN 0.489 nan 8.310 nan 0.000 0.474 123 F N 0.170 120.117 119.950 -0.005 0.000 2.629 123 F HA 0.701 5.228 4.527 -0.000 0.000 0.316 123 F C -0.671 175.119 175.800 -0.017 0.000 1.081 123 F CA -1.698 56.288 58.000 -0.023 0.000 0.954 123 F CB 0.960 39.925 39.000 -0.058 0.000 1.337 123 F HN 0.288 nan 8.300 nan 0.000 0.474 124 M N 2.844 122.480 119.600 0.059 0.000 2.188 124 M HA 0.433 4.913 4.480 -0.000 0.000 0.354 124 M C -0.755 175.513 176.300 -0.054 0.000 1.342 124 M CA -0.211 55.069 55.300 -0.034 0.000 1.117 124 M CB 0.773 33.397 32.600 0.041 0.000 1.670 124 M HN 0.750 nan 8.290 nan 0.000 0.466 125 c N 3.498 122.004 118.600 -0.156 0.000 2.924 125 c HA 0.263 4.833 4.570 -0.000 0.000 0.400 125 c C -1.120 172.923 174.090 -0.080 0.000 1.032 125 c CA -0.858 55.404 56.329 -0.111 0.000 1.236 125 c CB 1.198 43.540 42.510 -0.281 0.000 1.660 125 c HN 0.930 nan 8.230 nan 0.000 0.510 126 D N 6.931 127.309 120.400 -0.036 0.000 2.338 126 D HA 0.338 4.978 4.640 -0.000 0.000 0.255 126 D C -1.465 174.802 176.300 -0.055 0.000 1.237 126 D CA -1.504 52.472 54.000 -0.041 0.000 0.883 126 D CB 1.454 42.237 40.800 -0.029 0.000 1.087 126 D HN 0.530 nan 8.370 nan 0.000 0.485 127 P HA 0.106 nan 4.420 nan 0.000 0.258 127 P C -0.325 176.916 177.300 -0.097 0.000 1.416 127 P CA -0.292 62.753 63.100 -0.091 0.000 0.927 127 P CB -0.024 31.645 31.700 -0.051 0.000 1.444 128 T N 0.781 115.290 114.554 -0.074 0.000 2.817 128 T HA 0.377 4.727 4.350 -0.000 0.000 0.295 128 T C 1.425 176.079 174.700 -0.077 0.000 0.958 128 T CA 1.206 63.270 62.100 -0.059 0.000 1.157 128 T CB -0.010 68.832 68.868 -0.042 0.000 0.898 128 T HN 0.354 nan 8.240 nan 0.000 0.536 129 G N 2.170 110.931 108.800 -0.065 0.000 2.179 129 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 129 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 129 G C 0.969 175.815 174.900 -0.090 0.000 0.990 129 G CA 0.066 45.124 45.100 -0.071 0.000 0.646 129 G HN 0.658 nan 8.290 nan 0.000 0.517 130 V N 1.740 121.596 119.914 -0.097 0.000 2.626 130 V HA -0.010 4.110 4.120 -0.000 0.000 0.252 130 V C 2.332 178.431 176.094 0.007 0.000 1.067 130 V CA 2.778 65.016 62.300 -0.103 0.000 1.081 130 V CB -0.115 31.652 31.823 -0.094 0.000 0.686 130 V HN 0.639 nan 8.190 nan 0.000 0.468 131 D N -0.164 120.248 120.400 0.019 0.000 2.349 131 D HA -0.001 4.639 4.640 -0.000 0.000 0.215 131 D C 1.214 177.520 176.300 0.010 0.000 1.016 131 D CA 0.771 54.790 54.000 0.032 0.000 0.870 131 D CB -0.168 40.652 40.800 0.033 0.000 0.917 131 D HN 0.598 nan 8.370 nan 0.000 0.524 132 S N -0.185 115.510 115.700 -0.009 0.000 2.655 132 S HA 0.134 4.604 4.470 -0.000 0.000 0.265 132 S C 1.111 175.704 174.600 -0.012 0.000 1.240 132 S CA -0.595 57.597 58.200 -0.013 0.000 0.986 132 S CB 2.171 65.357 63.200 -0.024 0.000 0.985 132 S HN 0.060 nan 8.310 nan 0.000 0.562 133 E N -0.276 119.917 120.200 -0.012 0.000 2.208 133 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 133 E C 1.438 178.029 176.600 -0.015 0.000 0.988 133 E CA 0.668 57.063 56.400 -0.009 0.000 0.828 133 E CB 0.008 29.704 29.700 -0.007 0.000 0.763 133 E HN 0.630 nan 8.360 nan 0.000 0.478 134 E N -0.027 120.158 120.200 -0.025 0.000 2.299 134 E HA 0.050 4.400 4.350 -0.000 0.000 0.193 134 E C 1.028 177.593 176.600 -0.058 0.000 0.998 134 E CA 0.723 57.102 56.400 -0.035 0.000 0.851 134 E CB 0.069 29.748 29.700 -0.035 0.000 0.795 134 E HN 0.378 nan 8.360 nan 0.000 0.492 135 G N 0.476 109.234 108.800 -0.071 0.000 2.575 135 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.267 135 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.267 135 G C -0.250 174.534 174.900 -0.193 0.000 1.264 135 G CA 0.055 45.074 45.100 -0.135 0.000 0.935 135 G HN 0.382 nan 8.290 nan 0.000 0.568 136 V N -0.548 119.162 119.914 -0.341 0.000 3.049 136 V HA 0.783 4.903 4.120 -0.000 0.000 0.309 136 V C -0.020 175.873 176.094 -0.335 0.000 1.148 136 V CA 0.360 62.460 62.300 -0.334 0.000 0.990 136 V CB 2.279 33.870 31.823 -0.388 0.000 1.039 136 V HN 1.457 nan 8.190 nan 0.000 0.430 137 T N 4.069 118.528 114.554 -0.159 0.000 2.794 137 T HA 0.620 4.970 4.350 -0.000 0.000 0.280 137 T C -0.672 174.046 174.700 0.031 0.000 0.987 137 T CA -0.245 61.830 62.100 -0.043 0.000 0.993 137 T CB 0.960 69.818 68.868 -0.018 0.000 0.939 137 T HN 0.807 nan 8.240 nan 0.000 0.449 138 c N 2.301 120.996 118.600 0.158 0.000 2.802 138 c HA 0.962 5.532 4.570 -0.000 0.000 0.307 138 c C -0.009 174.179 174.090 0.164 0.000 1.222 138 c CA -0.598 55.867 56.329 0.227 0.000 1.580 138 c CB 1.241 44.008 42.510 0.428 0.000 2.119 138 c HN 1.074 nan 8.230 nan 0.000 0.479 139 A N 1.116 124.010 122.820 0.124 0.000 2.475 139 A HA 0.856 5.176 4.320 -0.000 0.000 0.301 139 A C -1.429 176.080 177.584 -0.125 0.000 1.059 139 A CA -0.457 51.571 52.037 -0.015 0.000 0.710 139 A CB 1.581 20.578 19.000 -0.006 0.000 1.288 139 A HN 1.183 nan 8.150 nan 0.000 0.408 140 V N 2.189 121.908 119.914 -0.324 0.000 2.577 140 V HA 0.522 4.642 4.120 -0.000 0.000 0.303 140 V C -0.794 175.029 176.094 -0.450 0.000 1.042 140 V CA -0.681 61.319 62.300 -0.500 0.000 0.872 140 V CB 1.705 32.947 31.823 -0.970 0.000 0.998 140 V HN 0.895 nan 8.190 nan 0.000 0.423 141 K N 6.090 126.283 120.400 -0.344 0.000 2.234 141 K HA 0.559 4.879 4.320 -0.000 0.000 0.282 141 K C -1.338 174.927 176.600 -0.559 0.000 1.039 141 K CA 0.021 56.176 56.287 -0.221 0.000 0.928 141 K CB 1.186 33.722 32.500 0.061 0.000 1.039 141 K HN 0.569 nan 8.250 nan 0.000 0.470 142 F N 0.680 120.465 119.950 -0.275 0.000 2.469 142 F HA 0.618 5.145 4.527 -0.000 0.000 0.332 142 F C 0.843 176.387 175.800 -0.426 0.000 1.103 142 F CA -0.458 57.335 58.000 -0.345 0.000 0.979 142 F CB 2.309 41.281 39.000 -0.045 0.000 1.137 142 F HN 0.602 nan 8.300 nan 0.000 0.463 143 G N 0.289 108.793 108.800 -0.493 0.000 2.608 143 G HA2 0.400 4.360 3.960 -0.000 0.000 0.291 143 G HA3 0.400 4.360 3.960 -0.000 0.000 0.291 143 G C -1.570 173.400 174.900 0.116 0.000 1.425 143 G CA -0.911 44.109 45.100 -0.133 0.000 0.787 143 G HN 0.617 nan 8.290 nan 0.000 0.484 144 S N -0.564 115.310 115.700 0.290 0.000 2.562 144 S HA 0.094 4.564 4.470 -0.000 0.000 0.281 144 S C 0.960 175.844 174.600 0.474 0.000 1.333 144 S CA -0.136 58.283 58.200 0.366 0.000 1.052 144 S CB 0.341 63.767 63.200 0.377 0.000 0.884 144 S HN 0.583 nan 8.310 nan 0.000 0.506 145 W N 3.963 125.389 121.300 0.210 0.000 2.476 145 W HA 0.013 4.672 4.660 -0.000 0.000 0.281 145 W C 1.320 177.868 176.519 0.049 0.000 1.230 145 W CA 1.350 58.788 57.345 0.155 0.000 1.287 145 W CB 0.163 29.677 29.460 0.091 0.000 1.108 145 W HN 0.745 nan 8.180 nan 0.000 0.567 146 V N -3.637 116.292 119.914 0.025 0.000 3.548 146 V HA 0.265 4.385 4.120 -0.000 0.000 0.279 146 V C -0.644 175.294 176.094 -0.259 0.000 1.446 146 V CA -0.135 62.033 62.300 -0.220 0.000 1.023 146 V CB -0.673 30.950 31.823 -0.333 0.000 0.820 146 V HN -0.076 nan 8.190 nan 0.000 0.438 147 Y N 2.495 122.886 120.300 0.151 0.000 2.341 147 Y HA 0.750 5.300 4.550 -0.000 0.000 0.337 147 Y C 1.008 176.972 175.900 0.107 0.000 1.014 147 Y CA -0.369 57.809 58.100 0.130 0.000 1.111 147 Y CB 1.709 40.255 38.460 0.142 0.000 1.194 147 Y HN 0.294 nan 8.280 nan 0.000 0.462 148 S N 0.751 116.563 115.700 0.186 0.000 2.641 148 S HA 0.295 4.765 4.470 -0.000 0.000 0.261 148 S C 1.481 175.990 174.600 -0.152 0.000 1.257 148 S CA -0.178 57.921 58.200 -0.169 0.000 0.983 148 S CB 0.814 63.751 63.200 -0.439 0.000 0.990 148 S HN 0.930 nan 8.310 nan 0.000 0.572 149 G N -0.668 107.894 108.800 -0.396 0.000 2.708 149 G HA2 0.044 4.004 3.960 -0.000 0.000 0.210 149 G HA3 0.044 4.004 3.960 -0.000 0.000 0.210 149 G C 0.417 175.266 174.900 -0.085 0.000 1.141 149 G CA 0.087 45.042 45.100 -0.242 0.000 0.788 149 G HN 0.586 nan 8.290 nan 0.000 0.531 150 F N 0.190 120.094 119.950 -0.078 0.000 2.765 150 F HA 0.320 4.847 4.527 -0.000 0.000 0.302 150 F C 2.054 177.847 175.800 -0.012 0.000 1.111 150 F CA -0.385 57.595 58.000 -0.032 0.000 1.359 150 F CB 0.444 39.428 39.000 -0.026 0.000 1.097 150 F HN 0.269 nan 8.300 nan 0.000 0.577 151 E N -0.689 119.610 120.200 0.165 0.000 2.378 151 E HA 0.285 4.635 4.350 -0.000 0.000 0.200 151 E C 0.206 176.797 176.600 -0.016 0.000 0.882 151 E CA 0.267 56.709 56.400 0.069 0.000 1.061 151 E CB 1.040 30.828 29.700 0.147 0.000 1.049 151 E HN 0.030 nan 8.360 nan 0.000 0.494 152 I N 2.185 122.786 120.570 0.052 0.000 2.389 152 I HA 0.235 4.405 4.170 -0.000 0.000 0.288 152 I C -1.042 175.122 176.117 0.078 0.000 0.999 152 I CA -0.788 60.550 61.300 0.063 0.000 1.129 152 I CB 1.528 39.602 38.000 0.122 0.000 1.288 152 I HN -0.029 nan 8.210 nan 0.000 0.444 153 D N 6.639 127.083 120.400 0.073 0.000 2.274 153 D HA 0.380 5.020 4.640 -0.000 0.000 0.239 153 D C -1.026 175.318 176.300 0.074 0.000 1.104 153 D CA -0.305 53.736 54.000 0.067 0.000 0.840 153 D CB 1.374 42.215 40.800 0.069 0.000 1.100 153 D HN 0.148 nan 8.370 nan 0.000 0.477 154 L N 3.819 125.085 121.223 0.071 0.000 2.307 154 L HA 0.495 4.835 4.340 -0.000 0.000 0.282 154 L C -0.056 176.851 176.870 0.063 0.000 1.051 154 L CA -0.011 54.876 54.840 0.077 0.000 0.804 154 L CB 0.956 43.069 42.059 0.089 0.000 1.197 154 L HN 0.375 nan 8.230 nan 0.000 0.431 155 K N 0.997 121.431 120.400 0.057 0.000 2.439 155 K HA 0.710 5.030 4.320 -0.000 0.000 0.260 155 K C -1.006 175.613 176.600 0.031 0.000 1.032 155 K CA -0.861 55.453 56.287 0.044 0.000 0.882 155 K CB 2.205 34.729 32.500 0.041 0.000 1.420 155 K HN 0.637 nan 8.250 nan 0.000 0.455 156 T N -2.709 111.861 114.554 0.026 0.000 2.912 156 T HA 0.287 4.637 4.350 -0.000 0.000 0.288 156 T C 0.162 174.865 174.700 0.004 0.000 1.030 156 T CA -0.693 61.413 62.100 0.010 0.000 1.020 156 T CB 1.782 70.665 68.868 0.026 0.000 1.056 156 T HN 0.355 nan 8.240 nan 0.000 0.480 157 D N 1.590 121.984 120.400 -0.010 0.000 2.191 157 D HA 0.090 4.730 4.640 -0.000 0.000 0.221 157 D C 0.477 176.775 176.300 -0.002 0.000 1.006 157 D CA 1.121 55.115 54.000 -0.010 0.000 0.910 157 D CB -0.229 40.557 40.800 -0.023 0.000 1.031 157 D HN 0.698 nan 8.370 nan 0.000 0.447 158 T N 2.329 116.881 114.554 -0.003 0.000 2.749 158 T HA 0.088 4.438 4.350 -0.000 0.000 0.295 158 T C 0.652 175.360 174.700 0.013 0.000 0.936 158 T CA -0.544 61.559 62.100 0.005 0.000 1.060 158 T CB 1.390 70.262 68.868 0.007 0.000 0.904 158 T HN 0.097 nan 8.240 nan 0.000 0.500 159 D N 2.938 123.346 120.400 0.014 0.000 2.412 159 D HA -0.270 4.370 4.640 -0.000 0.000 0.191 159 D C 0.754 177.068 176.300 0.022 0.000 1.019 159 D CA 1.546 55.557 54.000 0.018 0.000 0.866 159 D CB -0.298 40.510 40.800 0.014 0.000 0.966 159 D HN 0.615 nan 8.370 nan 0.000 0.459 160 Q N -0.147 119.666 119.800 0.021 0.000 2.235 160 Q HA 0.422 4.762 4.340 -0.000 0.000 0.250 160 Q C -0.899 175.119 176.000 0.030 0.000 0.909 160 Q CA -0.782 55.034 55.803 0.022 0.000 0.910 160 Q CB 1.870 30.619 28.738 0.018 0.000 1.223 160 Q HN 0.040 nan 8.270 nan 0.000 0.432 161 V N 3.215 123.149 119.914 0.033 0.000 2.637 161 V HA -0.051 4.069 4.120 -0.000 0.000 0.296 161 V C 0.177 176.296 176.094 0.042 0.000 1.046 161 V CA 0.074 62.401 62.300 0.045 0.000 1.066 161 V CB 1.099 32.943 31.823 0.035 0.000 0.968 161 V HN 0.740 nan 8.190 nan 0.000 0.483 162 D N 4.202 124.636 120.400 0.057 0.000 2.344 162 D HA 0.181 4.821 4.640 -0.000 0.000 0.253 162 D C 0.518 176.860 176.300 0.070 0.000 1.255 162 D CA 0.233 54.270 54.000 0.061 0.000 0.894 162 D CB 0.890 41.733 40.800 0.072 0.000 1.067 162 D HN 0.461 nan 8.370 nan 0.000 0.492 163 L N 2.558 123.817 121.223 0.061 0.000 2.693 163 L HA -0.019 4.321 4.340 -0.000 0.000 0.235 163 L C 2.225 179.160 176.870 0.110 0.000 1.127 163 L CA 0.011 54.896 54.840 0.075 0.000 0.914 163 L CB 0.099 42.168 42.059 0.016 0.000 1.193 163 L HN 0.314 nan 8.230 nan 0.000 0.502 164 S N -0.576 115.178 115.700 0.090 0.000 2.442 164 S HA -0.130 4.340 4.470 -0.000 0.000 0.236 164 S C 1.450 176.113 174.600 0.104 0.000 1.007 164 S CA 1.086 59.337 58.200 0.085 0.000 0.965 164 S CB -0.255 62.986 63.200 0.067 0.000 0.773 164 S HN 0.445 nan 8.310 nan 0.000 0.504 165 S N -0.493 115.279 115.700 0.120 0.000 2.661 165 S HA 0.340 4.810 4.470 -0.000 0.000 0.245 165 S C -0.448 174.227 174.600 0.124 0.000 1.117 165 S CA -0.914 57.355 58.200 0.115 0.000 1.091 165 S CB -0.721 62.545 63.200 0.110 0.000 0.887 165 S HN 0.462 nan 8.310 nan 0.000 0.491 166 Y N 2.785 123.113 120.300 0.047 0.000 2.377 166 Y HA 0.339 4.889 4.550 -0.000 0.000 0.330 166 Y C 0.207 176.174 175.900 0.112 0.000 1.108 166 Y CA -1.108 57.026 58.100 0.057 0.000 1.308 166 Y CB 0.223 38.706 38.460 0.039 0.000 1.216 166 Y HN 0.470 nan 8.280 nan 0.000 0.518 167 Y N 6.335 126.285 120.300 -0.583 0.000 2.852 167 Y HA 0.065 4.615 4.550 -0.000 0.000 0.343 167 Y C 0.988 176.777 175.900 -0.186 0.000 1.280 167 Y CA -0.135 57.748 58.100 -0.362 0.000 1.604 167 Y CB 0.254 38.482 38.460 -0.387 0.000 1.216 167 Y HN 0.812 nan 8.280 nan 0.000 0.541 168 A N 3.694 126.370 122.820 -0.240 0.000 2.019 168 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 168 A C 1.856 179.184 177.584 -0.427 0.000 1.164 168 A CA 1.740 53.646 52.037 -0.218 0.000 0.644 168 A CB -0.303 18.647 19.000 -0.083 0.000 0.805 168 A HN 0.639 nan 8.150 nan 0.000 0.449 169 S N -0.342 114.748 115.700 -1.016 0.000 2.601 169 S HA 0.220 4.690 4.470 -0.000 0.000 0.244 169 S C 0.553 174.703 174.600 -0.751 0.000 1.001 169 S CA -0.014 57.728 58.200 -0.763 0.000 0.984 169 S CB -0.099 62.800 63.200 -0.502 0.000 0.842 169 S HN 0.510 nan 8.310 nan 0.000 0.474 170 S N 1.882 117.142 115.700 -0.734 0.000 2.558 170 S HA 0.065 4.535 4.470 -0.000 0.000 0.287 170 S C 1.534 176.073 174.600 -0.103 0.000 1.321 170 S CA -0.157 57.934 58.200 -0.181 0.000 1.048 170 S CB 0.415 63.602 63.200 -0.020 0.000 0.844 170 S HN 0.218 nan 8.310 nan 0.000 0.512 171 K N 2.369 122.706 120.400 -0.105 0.000 2.160 171 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 171 K C -0.353 175.888 176.600 -0.597 0.000 1.047 171 K CA 1.442 57.500 56.287 -0.380 0.000 0.930 171 K CB -0.222 31.961 32.500 -0.528 0.000 0.720 171 K HN 0.690 nan 8.250 nan 0.000 0.450 172 Y N 0.556 120.943 120.300 0.144 0.000 2.350 172 Y HA 0.255 4.805 4.550 -0.000 0.000 0.338 172 Y C 0.027 176.066 175.900 0.231 0.000 0.961 172 Y CA -1.212 57.012 58.100 0.207 0.000 1.100 172 Y CB 1.397 39.998 38.460 0.234 0.000 1.179 172 Y HN -0.074 nan 8.280 nan 0.000 0.454 173 E N 4.013 124.389 120.200 0.293 0.000 2.259 173 E HA 0.318 4.668 4.350 -0.000 0.000 0.281 173 E C -0.863 175.812 176.600 0.125 0.000 1.027 173 E CA -0.572 55.931 56.400 0.171 0.000 0.838 173 E CB 0.683 30.446 29.700 0.105 0.000 1.066 173 E HN 0.505 nan 8.360 nan 0.000 0.401 174 I N 6.795 127.316 120.570 -0.083 0.000 2.396 174 I HA 0.001 4.171 4.170 -0.000 0.000 0.289 174 I C 1.039 177.127 176.117 -0.049 0.000 1.056 174 I CA 0.180 61.397 61.300 -0.139 0.000 1.365 174 I CB 0.828 38.553 38.000 -0.460 0.000 1.407 174 I HN 0.840 nan 8.210 nan 0.000 0.509 175 L N 4.611 125.844 121.223 0.016 0.000 2.221 175 L HA 0.044 4.384 4.340 -0.000 0.000 0.202 175 L C 0.890 177.756 176.870 -0.007 0.000 1.074 175 L CA 0.639 55.483 54.840 0.007 0.000 0.795 175 L CB -0.014 42.054 42.059 0.016 0.000 0.960 175 L HN 0.787 nan 8.230 nan 0.000 0.458 176 S N -1.109 114.590 115.700 -0.001 0.000 2.565 176 S HA 0.798 5.268 4.470 -0.000 0.000 0.269 176 S C -1.154 173.439 174.600 -0.011 0.000 1.153 176 S CA -0.330 57.864 58.200 -0.010 0.000 0.835 176 S CB 2.483 65.681 63.200 -0.002 0.000 1.122 176 S HN 0.083 nan 8.310 nan 0.000 0.462 177 A N 0.995 123.802 122.820 -0.020 0.000 2.459 177 A HA 0.842 5.162 4.320 -0.000 0.000 0.296 177 A C -0.515 177.061 177.584 -0.013 0.000 1.039 177 A CA -0.556 51.466 52.037 -0.024 0.000 0.698 177 A CB 1.743 20.715 19.000 -0.047 0.000 1.261 177 A HN 1.050 nan 8.150 nan 0.000 0.405 178 T N 1.211 115.756 114.554 -0.013 0.000 2.900 178 T HA 0.641 4.991 4.350 -0.000 0.000 0.295 178 T C -1.430 173.269 174.700 -0.002 0.000 1.044 178 T CA -0.375 61.724 62.100 -0.001 0.000 0.995 178 T CB 1.312 70.182 68.868 0.003 0.000 1.072 178 T HN 0.881 nan 8.240 nan 0.000 0.473 179 Q N 1.773 121.589 119.800 0.026 0.000 2.337 179 Q HA 0.609 4.949 4.340 -0.000 0.000 0.264 179 Q C -1.315 174.721 176.000 0.059 0.000 1.007 179 Q CA -0.948 54.887 55.803 0.054 0.000 0.727 179 Q CB 1.185 30.004 28.738 0.135 0.000 1.256 179 Q HN 0.622 nan 8.270 nan 0.000 0.467 180 T N -0.078 114.507 114.554 0.053 0.000 2.861 180 T HA 0.504 4.854 4.350 -0.000 0.000 0.287 180 T C -0.372 174.363 174.700 0.058 0.000 1.003 180 T CA -0.954 61.175 62.100 0.048 0.000 0.977 180 T CB 2.147 71.035 68.868 0.032 0.000 0.996 180 T HN 0.690 nan 8.240 nan 0.000 0.448 181 R N 1.703 122.236 120.500 0.056 0.000 2.643 181 R HA 0.327 4.667 4.340 -0.000 0.000 0.270 181 R C -0.604 175.723 176.300 0.045 0.000 1.061 181 R CA -0.054 56.080 56.100 0.057 0.000 1.107 181 R CB 0.475 30.805 30.300 0.049 0.000 0.999 181 R HN 0.758 nan 8.270 nan 0.000 0.460 182 Q N 2.168 121.996 119.800 0.046 0.000 2.315 182 Q HA 0.377 4.717 4.340 -0.000 0.000 0.273 182 Q C -1.622 174.385 176.000 0.012 0.000 1.053 182 Q CA -0.931 54.889 55.803 0.030 0.000 0.817 182 Q CB 3.028 31.787 28.738 0.034 0.000 1.326 182 Q HN 0.365 nan 8.270 nan 0.000 0.423 183 V N 2.668 122.574 119.914 -0.014 0.000 2.495 183 V HA 0.465 4.585 4.120 -0.000 0.000 0.298 183 V C -0.541 175.486 176.094 -0.112 0.000 1.031 183 V CA -0.563 61.694 62.300 -0.071 0.000 0.871 183 V CB 1.714 33.502 31.823 -0.059 0.000 0.988 183 V HN 0.770 nan 8.190 nan 0.000 0.432 184 Q N 2.936 122.607 119.800 -0.216 0.000 2.421 184 Q HA 0.705 5.045 4.340 -0.000 0.000 0.280 184 Q C -1.764 173.954 176.000 -0.470 0.000 1.085 184 Q CA -1.003 54.638 55.803 -0.270 0.000 0.807 184 Q CB 2.624 31.183 28.738 -0.300 0.000 1.405 184 Q HN 0.799 nan 8.270 nan 0.000 0.419 185 H N 0.564 119.511 119.070 -0.204 0.000 2.609 185 H HA 0.399 4.955 4.556 -0.000 0.000 0.344 185 H C -1.395 173.810 175.328 -0.205 0.000 1.040 185 H CA -0.393 55.580 56.048 -0.124 0.000 1.216 185 H CB 1.091 30.827 29.762 -0.042 0.000 1.529 185 H HN 0.503 nan 8.280 nan 0.000 0.519 186 Y N 0.380 120.762 120.300 0.137 0.000 2.316 186 Y HA 0.091 4.641 4.550 -0.000 0.000 0.324 186 Y C 1.652 177.594 175.900 0.070 0.000 1.267 186 Y CA -0.255 57.883 58.100 0.063 0.000 1.311 186 Y CB 1.127 39.589 38.460 0.004 0.000 1.267 186 Y HN 0.684 nan 8.280 nan 0.000 0.516 187 S N -0.368 115.457 115.700 0.209 0.000 2.382 187 S HA -0.240 4.230 4.470 -0.000 0.000 0.228 187 S C 2.007 176.673 174.600 0.109 0.000 1.027 187 S CA 1.422 59.694 58.200 0.120 0.000 0.991 187 S CB -0.857 62.393 63.200 0.084 0.000 0.823 187 S HN 0.925 nan 8.310 nan 0.000 0.469 188 C N 0.780 120.149 119.300 0.115 0.000 2.440 188 C HA 0.211 4.671 4.460 -0.000 0.000 0.278 188 C C 1.089 176.138 174.990 0.097 0.000 1.295 188 C CA -1.271 57.792 59.018 0.075 0.000 1.738 188 C CB -1.671 26.086 27.740 0.029 0.000 1.987 188 C HN 0.538 nan 8.230 nan 0.000 0.492 189 C N 1.029 120.421 119.300 0.153 0.000 2.535 189 C HA 0.506 4.966 4.460 -0.000 0.000 0.319 189 C C -1.108 174.010 174.990 0.212 0.000 1.171 189 C CA -0.644 58.479 59.018 0.175 0.000 1.394 189 C CB 1.514 29.376 27.740 0.204 0.000 1.990 189 C HN 0.357 nan 8.230 nan 0.000 0.466 190 P HA -0.044 nan 4.420 nan 0.000 0.224 190 P C 0.344 177.785 177.300 0.234 0.000 1.157 190 P CA 1.177 64.397 63.100 0.201 0.000 0.799 190 P CB 0.159 31.968 31.700 0.181 0.000 0.809 191 E N 2.570 122.842 120.200 0.119 0.000 2.383 191 E HA 0.174 4.524 4.350 -0.000 0.000 0.264 191 E C -2.423 173.916 176.600 -0.435 0.000 1.050 191 E CA -2.301 53.898 56.400 -0.336 0.000 0.896 191 E CB -0.028 29.425 29.700 -0.411 0.000 0.982 191 E HN 0.165 nan 8.360 nan 0.000 0.424 192 P HA 0.189 nan 4.420 nan 0.000 0.282 192 P C -1.291 175.527 177.300 -0.804 0.000 1.249 192 P CA -0.309 62.323 63.100 -0.780 0.000 0.806 192 P CB 0.255 31.577 31.700 -0.629 0.000 0.984 193 Y N 1.368 121.499 120.300 -0.281 0.000 2.352 193 Y HA 0.509 5.059 4.550 -0.000 0.000 0.339 193 Y C 0.589 176.441 175.900 -0.079 0.000 0.992 193 Y CA -0.516 57.521 58.100 -0.104 0.000 1.100 193 Y CB 1.581 40.055 38.460 0.023 0.000 1.192 193 Y HN 0.129 nan 8.280 nan 0.000 0.458 194 I N 3.788 124.419 120.570 0.102 0.000 2.498 194 I HA 0.382 4.552 4.170 -0.000 0.000 0.290 194 I C -1.309 174.906 176.117 0.164 0.000 1.032 194 I CA -0.794 60.552 61.300 0.076 0.000 1.073 194 I CB 2.034 40.048 38.000 0.024 0.000 1.251 194 I HN 0.642 nan 8.210 nan 0.000 0.426 195 D N 4.391 124.878 120.400 0.144 0.000 2.552 195 D HA 0.566 5.206 4.640 -0.000 0.000 0.239 195 D C -1.210 175.161 176.300 0.119 0.000 1.139 195 D CA -0.633 53.458 54.000 0.151 0.000 0.914 195 D CB 2.057 42.979 40.800 0.202 0.000 1.461 195 D HN 0.099 nan 8.370 nan 0.000 0.462 196 V N 1.184 121.185 119.914 0.144 0.000 2.370 196 V HA 0.398 4.518 4.120 -0.000 0.000 0.283 196 V C -0.483 175.712 176.094 0.168 0.000 1.023 196 V CA -0.793 61.606 62.300 0.165 0.000 0.857 196 V CB 0.978 32.929 31.823 0.215 0.000 0.985 196 V HN 0.576 nan 8.190 nan 0.000 0.443 197 N N 4.167 122.924 118.700 0.095 0.000 2.439 197 N HA 0.318 5.058 4.740 -0.000 0.000 0.249 197 N C -0.839 174.668 175.510 -0.005 0.000 1.003 197 N CA -0.388 52.683 53.050 0.036 0.000 0.942 197 N CB 1.195 39.696 38.487 0.022 0.000 1.115 197 N HN 0.573 nan 8.380 nan 0.000 0.505 198 L N 5.570 126.747 121.223 -0.076 0.000 2.288 198 L HA 0.434 4.774 4.340 -0.000 0.000 0.283 198 L C -1.199 175.580 176.870 -0.151 0.000 1.072 198 L CA -0.461 54.270 54.840 -0.181 0.000 0.862 198 L CB 0.521 42.334 42.059 -0.411 0.000 1.245 198 L HN 0.231 nan 8.230 nan 0.000 0.432 199 V N 5.977 125.843 119.914 -0.079 0.000 2.350 199 V HA 0.455 4.575 4.120 -0.000 0.000 0.276 199 V C -0.219 175.866 176.094 -0.015 0.000 1.028 199 V CA -0.517 61.762 62.300 -0.035 0.000 0.860 199 V CB 1.482 33.300 31.823 -0.009 0.000 0.990 199 V HN 0.528 nan 8.190 nan 0.000 0.453 200 V N 5.672 125.602 119.914 0.027 0.000 2.540 200 V HA 0.673 4.793 4.120 -0.000 0.000 0.302 200 V C -0.458 175.758 176.094 0.204 0.000 1.035 200 V CA -0.707 61.640 62.300 0.078 0.000 0.873 200 V CB 1.755 33.593 31.823 0.026 0.000 0.992 200 V HN 0.912 nan 8.190 nan 0.000 0.428 201 K N 6.700 127.192 120.400 0.154 0.000 2.235 201 K HA 0.726 5.046 4.320 -0.000 0.000 0.266 201 K C -1.186 175.529 176.600 0.193 0.000 0.980 201 K CA -0.549 55.809 56.287 0.118 0.000 0.849 201 K CB 1.297 33.811 32.500 0.024 0.000 1.098 201 K HN 0.776 nan 8.250 nan 0.000 0.445 202 F N 1.049 120.995 119.950 -0.008 0.000 2.685 202 F HA 0.651 5.178 4.527 -0.000 0.000 0.315 202 F C -1.328 174.503 175.800 0.051 0.000 1.126 202 F CA -1.249 56.759 58.000 0.014 0.000 0.950 202 F CB 1.189 40.203 39.000 0.024 0.000 1.360 202 F HN 0.547 nan 8.300 nan 0.000 0.469 203 R N 0.162 120.802 120.500 0.234 0.000 2.739 203 R HA 0.467 4.807 4.340 -0.000 0.000 0.271 203 R C -1.640 174.863 176.300 0.339 0.000 1.010 203 R CA -0.980 55.219 56.100 0.165 0.000 0.897 203 R CB 1.729 32.063 30.300 0.057 0.000 1.236 203 R HN 0.788 nan 8.270 nan 0.000 0.466 204 E N 1.677 122.052 120.200 0.290 0.000 2.452 204 E HA -0.044 4.306 4.350 -0.000 0.000 0.261 204 E C -0.230 176.399 176.600 0.047 0.000 0.987 204 E CA 0.286 56.772 56.400 0.144 0.000 0.926 204 E CB 0.833 30.586 29.700 0.090 0.000 0.934 204 E HN 0.280 nan 8.360 nan 0.000 0.452 205 R N 0.000 120.480 120.500 -0.033 0.000 2.786 205 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 205 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 205 R CB 0.000 30.274 30.300 -0.043 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535