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 2zbb_1_C DATA FIRST_RESID 54 DATA SEQUENCE LAGLAGQSRI DASLKASLLR AVVERQRALP LVLADDAAIR GALLSPDRPS DATA SEQUENCE LDRINRKLEA LATSAEAAVI YLIDRSGVAV AASNWQEPTS FVGNDYAFRD DATA SEQUENCE YFRLAVRDGM AEHFAMGTVS NRPGLYISRR VDGPGGPLGV IVAKLEFDGV DATA SEQUENCE EADWQASGKP AYVTDRRGIV LITSLPSWRF MTTKPIAEDR LAPIRESLQF DATA SEQUENCE GDAPLLPLPF RKIEARPDGS STLDALLPGD STAAFLRVET MVPSTNWRLE DATA SEQUENCE QLSPL 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 54 L HA 0.000 nan 4.340 nan 0.000 0.249 54 L C 0.000 176.861 176.870 -0.015 0.000 1.165 54 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 54 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 55 A N -0.124 122.687 122.820 -0.014 0.000 1.871 55 A HA 0.395 4.715 4.320 -0.001 0.000 0.211 55 A C 1.929 179.504 177.584 -0.014 0.000 1.207 55 A CA 1.190 53.219 52.037 -0.013 0.000 0.620 55 A CB -1.121 17.872 19.000 -0.011 0.000 0.860 55 A HN 0.446 nan 8.150 nan 0.000 0.450 56 G N -0.543 108.249 108.800 -0.013 0.000 2.509 56 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.218 56 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.218 56 G C 1.375 176.267 174.900 -0.013 0.000 1.124 56 G CA 1.164 46.257 45.100 -0.012 0.000 0.776 56 G HN 0.394 nan 8.290 nan 0.000 0.547 57 L N 0.963 122.177 121.223 -0.014 0.000 2.127 57 L HA 0.400 4.739 4.340 -0.001 0.000 0.203 57 L C 2.975 179.834 176.870 -0.018 0.000 1.080 57 L CA 1.726 56.558 54.840 -0.015 0.000 0.768 57 L CB -0.802 41.248 42.059 -0.014 0.000 0.924 57 L HN 0.172 nan 8.230 nan 0.000 0.444 58 A N -0.212 122.596 122.820 -0.020 0.000 1.873 58 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 58 A C 2.329 179.898 177.584 -0.026 0.000 1.193 58 A CA 1.867 53.889 52.037 -0.025 0.000 0.629 58 A CB -1.690 17.296 19.000 -0.023 0.000 0.826 58 A HN 0.510 nan 8.150 nan 0.000 0.447 59 G N -1.012 107.776 108.800 -0.021 0.000 2.432 59 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.219 59 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.219 59 G C 1.618 176.505 174.900 -0.021 0.000 1.135 59 G CA 1.479 46.567 45.100 -0.020 0.000 0.767 59 G HN 0.668 nan 8.290 nan 0.000 0.550 60 Q N 0.570 120.358 119.800 -0.020 0.000 2.165 60 Q HA 0.090 4.429 4.340 -0.001 0.000 0.197 60 Q C 2.541 178.525 176.000 -0.027 0.000 0.952 60 Q CA 1.627 57.419 55.803 -0.019 0.000 0.848 60 Q CB -0.360 28.370 28.738 -0.013 0.000 0.931 60 Q HN 0.274 nan 8.270 nan 0.000 0.470 61 S N 0.807 116.488 115.700 -0.031 0.000 2.374 61 S HA -0.162 4.307 4.470 -0.001 0.000 0.227 61 S C 1.833 176.397 174.600 -0.060 0.000 1.037 61 S CA 1.392 59.565 58.200 -0.045 0.000 1.024 61 S CB -0.313 62.860 63.200 -0.044 0.000 0.861 61 S HN 0.381 nan 8.310 nan 0.000 0.456 62 R N 0.900 121.370 120.500 -0.051 0.000 2.148 62 R HA 0.019 4.358 4.340 -0.001 0.000 0.227 62 R C 2.402 178.671 176.300 -0.050 0.000 1.103 62 R CA 1.136 57.203 56.100 -0.054 0.000 0.983 62 R CB -0.516 29.759 30.300 -0.042 0.000 0.874 62 R HN 0.615 nan 8.270 nan 0.000 0.451 63 I N -0.662 119.884 120.570 -0.040 0.000 2.480 63 I HA -0.127 4.042 4.170 -0.001 0.000 0.251 63 I C 0.930 177.022 176.117 -0.041 0.000 1.124 63 I CA 1.471 62.751 61.300 -0.033 0.000 1.444 63 I CB -0.215 37.773 38.000 -0.021 0.000 1.098 63 I HN -0.104 nan 8.210 nan 0.000 0.428 64 D N 2.189 122.558 120.400 -0.051 0.000 2.144 64 D HA -0.137 4.502 4.640 -0.001 0.000 0.199 64 D C 2.330 178.562 176.300 -0.113 0.000 0.984 64 D CA 1.764 55.724 54.000 -0.066 0.000 0.834 64 D CB -0.021 40.739 40.800 -0.066 0.000 0.955 64 D HN 0.574 nan 8.370 nan 0.000 0.465 65 A N 0.842 123.584 122.820 -0.130 0.000 1.854 65 A HA -0.108 4.211 4.320 -0.001 0.000 0.214 65 A C 2.482 179.985 177.584 -0.136 0.000 1.192 65 A CA 1.580 53.508 52.037 -0.182 0.000 0.611 65 A CB -0.608 18.288 19.000 -0.173 0.000 0.832 65 A HN 0.132 nan 8.150 nan 0.000 0.442 66 S N 0.229 115.880 115.700 -0.083 0.000 2.368 66 S HA -0.227 4.242 4.470 -0.001 0.000 0.226 66 S C 1.847 176.432 174.600 -0.026 0.000 1.044 66 S CA 1.825 59.998 58.200 -0.045 0.000 1.062 66 S CB -0.634 62.550 63.200 -0.028 0.000 0.931 66 S HN 0.470 nan 8.310 nan 0.000 0.440 67 L N 1.215 122.422 121.223 -0.027 0.000 2.012 67 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 67 L C 2.535 179.418 176.870 0.022 0.000 1.073 67 L CA 1.368 56.210 54.840 0.004 0.000 0.748 67 L CB -0.452 41.611 42.059 0.006 0.000 0.891 67 L HN 0.258 nan 8.230 nan 0.000 0.431 68 K N -0.217 120.140 120.400 -0.071 0.000 2.063 68 K HA -0.176 4.143 4.320 -0.001 0.000 0.208 68 K C 2.175 178.823 176.600 0.080 0.000 1.048 68 K CA 1.463 57.684 56.287 -0.111 0.000 0.928 68 K CB -0.307 31.760 32.500 -0.722 0.000 0.713 68 K HN 0.325 nan 8.250 nan 0.000 0.442 69 A N 1.178 123.997 122.820 -0.000 0.000 1.930 69 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 69 A C 2.227 179.891 177.584 0.133 0.000 1.175 69 A CA 1.660 53.743 52.037 0.076 0.000 0.627 69 A CB -0.321 18.684 19.000 0.008 0.000 0.815 69 A HN 0.182 nan 8.150 nan 0.000 0.443 70 S N -0.026 115.734 115.700 0.101 0.000 2.357 70 S HA -0.070 4.400 4.470 -0.001 0.000 0.221 70 S C 1.886 176.567 174.600 0.135 0.000 1.031 70 S CA 0.972 59.230 58.200 0.097 0.000 0.982 70 S CB -0.505 62.735 63.200 0.066 0.000 0.853 70 S HN 0.506 nan 8.310 nan 0.000 0.458 71 L N 1.470 122.796 121.223 0.171 0.000 2.021 71 L HA -0.161 4.178 4.340 -0.001 0.000 0.215 71 L C 2.293 179.300 176.870 0.228 0.000 1.074 71 L CA 1.865 56.824 54.840 0.199 0.000 0.760 71 L CB -0.721 41.502 42.059 0.273 0.000 0.889 71 L HN 0.327 nan 8.230 nan 0.000 0.433 72 L N 0.227 121.640 121.223 0.318 0.000 2.027 72 L HA -0.197 4.142 4.340 -0.001 0.000 0.206 72 L C 2.867 179.904 176.870 0.278 0.000 1.074 72 L CA 1.644 56.696 54.840 0.354 0.000 0.745 72 L CB -0.907 41.441 42.059 0.481 0.000 0.898 72 L HN 0.250 nan 8.230 nan 0.000 0.433 73 R N 0.058 120.681 120.500 0.204 0.000 2.132 73 R HA -0.245 4.095 4.340 -0.001 0.000 0.233 73 R C 2.088 178.454 176.300 0.110 0.000 1.125 73 R CA 2.125 58.301 56.100 0.127 0.000 0.914 73 R CB -0.989 29.363 30.300 0.086 0.000 0.845 73 R HN 0.499 nan 8.270 nan 0.000 0.431 74 A N 0.299 123.179 122.820 0.100 0.000 1.927 74 A HA -0.169 4.150 4.320 -0.001 0.000 0.220 74 A C 2.515 180.146 177.584 0.078 0.000 1.185 74 A CA 2.167 54.249 52.037 0.076 0.000 0.639 74 A CB -0.753 18.288 19.000 0.068 0.000 0.820 74 A HN 0.297 nan 8.150 nan 0.000 0.451 75 V N -0.662 119.320 119.914 0.114 0.000 2.358 75 V HA -0.209 3.910 4.120 -0.001 0.000 0.246 75 V C 2.555 178.711 176.094 0.102 0.000 1.047 75 V CA 1.866 64.225 62.300 0.097 0.000 1.035 75 V CB -0.660 31.239 31.823 0.127 0.000 0.658 75 V HN 0.391 nan 8.190 nan 0.000 0.452 76 V N -0.146 119.874 119.914 0.177 0.000 2.295 76 V HA -0.199 3.920 4.120 -0.001 0.000 0.246 76 V C 2.562 178.693 176.094 0.061 0.000 1.049 76 V CA 1.830 64.225 62.300 0.159 0.000 1.024 76 V CB -0.613 31.322 31.823 0.186 0.000 0.648 76 V HN 0.579 nan 8.190 nan 0.000 0.447 77 E N 0.295 120.523 120.200 0.047 0.000 2.077 77 E HA -0.271 4.078 4.350 -0.001 0.000 0.193 77 E C 2.300 178.907 176.600 0.011 0.000 0.989 77 E CA 1.490 57.902 56.400 0.020 0.000 0.800 77 E CB -0.337 29.374 29.700 0.020 0.000 0.746 77 E HN 0.616 nan 8.360 nan 0.000 0.452 78 R N 1.278 121.785 120.500 0.013 0.000 2.096 78 R HA -0.239 4.101 4.340 -0.001 0.000 0.240 78 R C 2.245 178.535 176.300 -0.017 0.000 1.139 78 R CA 1.967 58.065 56.100 -0.004 0.000 0.952 78 R CB -0.195 30.099 30.300 -0.009 0.000 0.854 78 R HN -0.030 nan 8.270 nan 0.000 0.436 79 Q N 0.205 119.992 119.800 -0.022 0.000 2.297 79 Q HA 0.020 4.359 4.340 -0.001 0.000 0.204 79 Q C 1.860 177.841 176.000 -0.032 0.000 0.962 79 Q CA 1.301 57.079 55.803 -0.042 0.000 0.879 79 Q CB 0.082 28.777 28.738 -0.070 0.000 0.947 79 Q HN 0.357 nan 8.270 nan 0.000 0.462 80 R N -1.058 119.433 120.500 -0.016 0.000 2.189 80 R HA 0.005 4.344 4.340 -0.001 0.000 0.223 80 R C 1.850 178.139 176.300 -0.018 0.000 1.092 80 R CA 0.884 56.976 56.100 -0.014 0.000 0.989 80 R CB -0.116 30.179 30.300 -0.008 0.000 0.876 80 R HN 0.252 nan 8.270 nan 0.000 0.457 81 A N 0.642 123.451 122.820 -0.018 0.000 2.014 81 A HA -0.080 4.240 4.320 -0.001 0.000 0.218 81 A C 1.875 179.447 177.584 -0.021 0.000 1.163 81 A CA 0.753 52.780 52.037 -0.017 0.000 0.652 81 A CB -0.139 18.852 19.000 -0.014 0.000 0.808 81 A HN 0.084 nan 8.150 nan 0.000 0.449 82 L N -0.220 120.986 121.223 -0.027 0.000 2.005 82 L HA -0.063 4.277 4.340 -0.001 0.000 0.207 82 L C -0.368 176.483 176.870 -0.031 0.000 1.072 82 L CA 2.206 57.028 54.840 -0.031 0.000 0.744 82 L CB -2.380 39.657 42.059 -0.038 0.000 0.895 82 L HN 0.189 nan 8.230 nan 0.000 0.433 83 P HA -0.142 nan 4.420 nan 0.000 0.217 83 P C 1.956 179.241 177.300 -0.026 0.000 1.150 83 P CA 0.854 63.932 63.100 -0.037 0.000 0.832 83 P CB 0.016 31.691 31.700 -0.042 0.000 0.787 84 L N -0.369 120.841 121.223 -0.022 0.000 1.976 84 L HA -0.112 4.227 4.340 -0.001 0.000 0.209 84 L C 2.293 179.154 176.870 -0.016 0.000 1.071 84 L CA 1.824 56.654 54.840 -0.017 0.000 0.746 84 L CB -1.386 40.664 42.059 -0.015 0.000 0.890 84 L HN -0.173 nan 8.230 nan 0.000 0.432 85 V N -0.439 119.466 119.914 -0.016 0.000 2.343 85 V HA -0.257 3.863 4.120 -0.001 0.000 0.247 85 V C 2.509 178.593 176.094 -0.015 0.000 1.051 85 V CA 2.126 64.417 62.300 -0.015 0.000 1.036 85 V CB -0.231 31.583 31.823 -0.014 0.000 0.654 85 V HN 0.528 nan 8.190 nan 0.000 0.451 86 L N -0.090 121.122 121.223 -0.018 0.000 2.141 86 L HA -0.057 4.283 4.340 -0.001 0.000 0.209 86 L C 2.738 179.599 176.870 -0.015 0.000 1.094 86 L CA 1.246 56.075 54.840 -0.018 0.000 0.763 86 L CB -0.809 41.237 42.059 -0.022 0.000 0.908 86 L HN 0.416 nan 8.230 nan 0.000 0.437 87 A N -0.224 122.587 122.820 -0.015 0.000 1.958 87 A HA -0.289 4.030 4.320 -0.001 0.000 0.221 87 A C 1.486 179.064 177.584 -0.010 0.000 1.178 87 A CA 2.416 54.446 52.037 -0.013 0.000 0.642 87 A CB -0.468 18.524 19.000 -0.014 0.000 0.816 87 A HN 0.406 nan 8.150 nan 0.000 0.453 88 D N -0.869 119.524 120.400 -0.010 0.000 2.501 88 D HA 0.130 4.770 4.640 -0.001 0.000 0.226 88 D C -0.353 175.942 176.300 -0.009 0.000 1.198 88 D CA -0.274 53.720 54.000 -0.009 0.000 0.830 88 D CB 0.248 41.042 40.800 -0.009 0.000 1.014 88 D HN 0.366 nan 8.370 nan 0.000 0.496 89 D N 0.023 120.416 120.400 -0.010 0.000 2.302 89 D HA 0.176 4.815 4.640 -0.001 0.000 0.248 89 D C 1.185 177.479 176.300 -0.010 0.000 1.094 89 D CA -0.198 53.796 54.000 -0.011 0.000 0.897 89 D CB 1.750 42.542 40.800 -0.014 0.000 1.200 89 D HN 0.104 nan 8.370 nan 0.000 0.429 90 A N 3.794 126.607 122.820 -0.011 0.000 1.898 90 A HA -0.042 4.277 4.320 -0.001 0.000 0.216 90 A C 2.069 179.647 177.584 -0.011 0.000 1.181 90 A CA 1.945 53.976 52.037 -0.010 0.000 0.620 90 A CB -0.691 18.304 19.000 -0.009 0.000 0.819 90 A HN 0.662 nan 8.150 nan 0.000 0.442 91 A N 0.009 122.820 122.820 -0.015 0.000 1.898 91 A HA -0.029 4.290 4.320 -0.001 0.000 0.216 91 A C 1.989 179.563 177.584 -0.016 0.000 1.181 91 A CA 1.546 53.572 52.037 -0.018 0.000 0.620 91 A CB -0.489 18.496 19.000 -0.025 0.000 0.819 91 A HN 0.390 nan 8.150 nan 0.000 0.442 92 I N 0.886 121.448 120.570 -0.014 0.000 2.127 92 I HA -0.292 3.877 4.170 -0.001 0.000 0.241 92 I C 2.709 178.824 176.117 -0.003 0.000 1.075 92 I CA 2.233 63.528 61.300 -0.009 0.000 1.334 92 I CB -1.425 36.571 38.000 -0.008 0.000 1.040 92 I HN 0.610 nan 8.210 nan 0.000 0.405 93 R N 1.149 121.648 120.500 -0.003 0.000 2.096 93 R HA -0.076 4.263 4.340 -0.001 0.000 0.235 93 R C 2.262 178.562 176.300 0.001 0.000 1.127 93 R CA 1.661 57.761 56.100 0.001 0.000 0.968 93 R CB -1.213 29.087 30.300 -0.000 0.000 0.861 93 R HN 0.313 nan 8.270 nan 0.000 0.440 94 G N 0.418 109.215 108.800 -0.004 0.000 2.443 94 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.219 94 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.219 94 G C 1.556 176.453 174.900 -0.006 0.000 1.131 94 G CA 0.502 45.599 45.100 -0.005 0.000 0.775 94 G HN 0.495 nan 8.290 nan 0.000 0.547 95 A N -0.083 122.732 122.820 -0.008 0.000 2.016 95 A HA 0.350 4.669 4.320 -0.001 0.000 0.217 95 A C 2.283 179.868 177.584 0.001 0.000 1.162 95 A CA 0.681 52.712 52.037 -0.009 0.000 0.662 95 A CB -0.116 18.874 19.000 -0.017 0.000 0.812 95 A HN 0.348 nan 8.150 nan 0.000 0.450 96 L N -1.171 120.057 121.223 0.008 0.000 2.189 96 L HA 0.071 4.411 4.340 -0.001 0.000 0.199 96 L C 2.241 179.120 176.870 0.016 0.000 1.074 96 L CA 0.442 55.293 54.840 0.018 0.000 0.783 96 L CB -0.580 41.496 42.059 0.028 0.000 0.955 96 L HN 0.259 nan 8.230 nan 0.000 0.460 97 L N -0.070 121.160 121.223 0.012 0.000 2.230 97 L HA -0.225 4.114 4.340 -0.001 0.000 0.217 97 L C 0.393 177.267 176.870 0.007 0.000 1.090 97 L CA 1.189 56.034 54.840 0.009 0.000 0.771 97 L CB -0.515 41.547 42.059 0.005 0.000 0.892 97 L HN 0.433 nan 8.230 nan 0.000 0.438 98 S N -2.159 113.545 115.700 0.005 0.000 2.536 98 S HA 0.388 4.857 4.470 -0.001 0.000 0.246 98 S C -2.786 171.815 174.600 0.002 0.000 1.077 98 S CA -1.215 56.988 58.200 0.004 0.000 1.091 98 S CB 1.519 64.720 63.200 0.002 0.000 1.148 98 S HN -0.137 nan 8.310 nan 0.000 0.447 99 P HA 0.467 nan 4.420 nan 0.000 0.287 99 P C -1.280 176.021 177.300 0.002 0.000 1.294 99 P CA 0.278 63.380 63.100 0.004 0.000 0.776 99 P CB 0.582 32.289 31.700 0.013 0.000 0.889 100 D N 1.838 122.234 120.400 -0.006 0.000 2.706 100 D HA 0.095 4.734 4.640 -0.001 0.000 0.227 100 D C 0.682 176.975 176.300 -0.012 0.000 1.233 100 D CA -0.781 53.217 54.000 -0.004 0.000 0.768 100 D CB 1.316 42.115 40.800 -0.002 0.000 1.490 100 D HN 0.099 nan 8.370 nan 0.000 0.458 101 R N 0.587 121.085 120.500 -0.004 0.000 2.227 101 R HA -0.208 4.131 4.340 -0.001 0.000 0.246 101 R C -0.894 175.387 176.300 -0.031 0.000 1.119 101 R CA 3.066 59.162 56.100 -0.008 0.000 0.930 101 R CB -1.402 28.905 30.300 0.013 0.000 0.912 101 R HN 0.342 nan 8.270 nan 0.000 0.435 102 P HA -0.145 nan 4.420 nan 0.000 0.213 102 P C 1.238 178.506 177.300 -0.052 0.000 1.170 102 P CA 1.768 64.848 63.100 -0.033 0.000 0.902 102 P CB -0.090 31.599 31.700 -0.018 0.000 0.789 103 S N -1.004 114.672 115.700 -0.041 0.000 2.380 103 S HA -0.167 4.303 4.470 -0.001 0.000 0.229 103 S C 1.714 176.272 174.600 -0.069 0.000 1.043 103 S CA 1.283 59.457 58.200 -0.044 0.000 1.038 103 S CB -1.042 62.142 63.200 -0.027 0.000 0.872 103 S HN 0.093 nan 8.310 nan 0.000 0.456 104 L N 0.355 121.532 121.223 -0.077 0.000 2.477 104 L HA 0.089 4.429 4.340 -0.001 0.000 0.220 104 L C 1.499 178.245 176.870 -0.207 0.000 1.106 104 L CA 0.554 55.331 54.840 -0.104 0.000 0.851 104 L CB -0.237 41.785 42.059 -0.062 0.000 0.994 104 L HN 0.199 nan 8.230 nan 0.000 0.462 105 D N 0.082 120.349 120.400 -0.220 0.000 2.323 105 D HA -0.036 4.604 4.640 -0.001 0.000 0.209 105 D C 2.092 178.186 176.300 -0.344 0.000 0.973 105 D CA 0.343 54.116 54.000 -0.379 0.000 0.874 105 D CB 0.280 40.931 40.800 -0.248 0.000 0.930 105 D HN 0.283 nan 8.370 nan 0.000 0.521 106 R N 0.739 121.116 120.500 -0.204 0.000 2.070 106 R HA -0.059 4.281 4.340 -0.001 0.000 0.232 106 R C 2.222 178.413 176.300 -0.181 0.000 1.138 106 R CA 0.743 56.749 56.100 -0.157 0.000 0.936 106 R CB -0.262 29.981 30.300 -0.095 0.000 0.839 106 R HN 0.158 nan 8.270 nan 0.000 0.429 107 I N 1.452 121.921 120.570 -0.169 0.000 2.567 107 I HA -0.218 3.951 4.170 -0.001 0.000 0.257 107 I C 1.711 177.689 176.117 -0.232 0.000 1.184 107 I CA 1.162 62.372 61.300 -0.150 0.000 1.451 107 I CB -1.335 36.604 38.000 -0.102 0.000 1.089 107 I HN 0.290 nan 8.210 nan 0.000 0.441 108 N N 0.721 119.167 118.700 -0.423 0.000 2.080 108 N HA -0.128 4.611 4.740 -0.001 0.000 0.189 108 N C 2.023 177.150 175.510 -0.638 0.000 1.036 108 N CA 0.927 53.511 53.050 -0.777 0.000 0.846 108 N CB 0.108 37.660 38.487 -1.559 0.000 1.015 108 N HN 0.273 nan 8.380 nan 0.000 0.423 109 R N 1.159 121.383 120.500 -0.460 0.000 2.073 109 R HA -0.056 4.284 4.340 -0.001 0.000 0.229 109 R C 2.187 178.459 176.300 -0.047 0.000 1.120 109 R CA 0.882 56.918 56.100 -0.106 0.000 0.967 109 R CB -0.111 30.166 30.300 -0.038 0.000 0.862 109 R HN 0.178 nan 8.270 nan 0.000 0.436 110 K N 1.285 121.632 120.400 -0.088 0.000 1.988 110 K HA -0.209 4.111 4.320 -0.001 0.000 0.221 110 K C 2.005 178.583 176.600 -0.037 0.000 1.053 110 K CA 1.775 58.030 56.287 -0.054 0.000 0.959 110 K CB -0.306 32.157 32.500 -0.062 0.000 0.728 110 K HN 0.096 nan 8.250 nan 0.000 0.447 111 L N 0.717 121.909 121.223 -0.052 0.000 2.081 111 L HA -0.212 4.127 4.340 -0.001 0.000 0.212 111 L C 2.761 179.642 176.870 0.019 0.000 1.080 111 L CA 1.639 56.469 54.840 -0.017 0.000 0.754 111 L CB -0.659 41.394 42.059 -0.010 0.000 0.893 111 L HN 0.495 nan 8.230 nan 0.000 0.433 112 E N 0.663 120.895 120.200 0.054 0.000 2.038 112 E HA -0.277 4.072 4.350 -0.001 0.000 0.195 112 E C 2.245 178.886 176.600 0.068 0.000 1.000 112 E CA 1.479 57.958 56.400 0.131 0.000 0.803 112 E CB -0.024 29.857 29.700 0.301 0.000 0.750 112 E HN 0.468 nan 8.360 nan 0.000 0.448 113 A N 0.820 123.670 122.820 0.049 0.000 1.933 113 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 113 A C 2.207 179.796 177.584 0.007 0.000 1.175 113 A CA 1.072 53.125 52.037 0.026 0.000 0.628 113 A CB -0.564 18.448 19.000 0.020 0.000 0.814 113 A HN 0.317 nan 8.150 nan 0.000 0.444 114 L N -0.928 120.296 121.223 0.001 0.000 2.141 114 L HA -0.124 4.215 4.340 -0.001 0.000 0.209 114 L C 2.956 179.816 176.870 -0.016 0.000 1.094 114 L CA 0.809 55.643 54.840 -0.010 0.000 0.763 114 L CB -0.368 41.683 42.059 -0.014 0.000 0.908 114 L HN 0.426 nan 8.230 nan 0.000 0.437 115 A N -0.111 122.702 122.820 -0.012 0.000 2.015 115 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 115 A C 2.404 179.968 177.584 -0.034 0.000 1.163 115 A CA 1.936 53.956 52.037 -0.028 0.000 0.646 115 A CB -0.694 18.287 19.000 -0.032 0.000 0.806 115 A HN 0.517 nan 8.150 nan 0.000 0.448 116 T N -2.027 112.515 114.554 -0.021 0.000 2.852 116 T HA -0.124 4.225 4.350 -0.001 0.000 0.256 116 T C 2.156 176.841 174.700 -0.025 0.000 1.038 116 T CA 1.599 63.685 62.100 -0.024 0.000 1.141 116 T CB -0.955 67.904 68.868 -0.014 0.000 0.869 116 T HN 0.629 nan 8.240 nan 0.000 0.439 117 S N 2.856 118.544 115.700 -0.019 0.000 2.374 117 S HA 0.126 4.595 4.470 -0.001 0.000 0.227 117 S C 1.275 175.859 174.600 -0.026 0.000 1.037 117 S CA 0.505 58.694 58.200 -0.019 0.000 1.024 117 S CB -1.040 62.151 63.200 -0.014 0.000 0.861 117 S HN 0.946 nan 8.310 nan 0.000 0.456 118 A N 1.866 124.666 122.820 -0.033 0.000 2.264 118 A HA 0.521 4.840 4.320 -0.001 0.000 0.304 118 A C 0.194 177.745 177.584 -0.055 0.000 1.100 118 A CA -0.746 51.265 52.037 -0.043 0.000 0.839 118 A CB 0.469 19.440 19.000 -0.048 0.000 1.121 118 A HN 0.331 nan 8.150 nan 0.000 0.496 119 E N 1.029 121.187 120.200 -0.070 0.000 2.028 119 E HA 0.383 4.732 4.350 -0.001 0.000 0.275 119 E C -0.188 176.346 176.600 -0.110 0.000 1.171 119 E CA 0.010 56.359 56.400 -0.084 0.000 1.186 119 E CB -0.323 29.325 29.700 -0.087 0.000 1.256 119 E HN 0.593 nan 8.360 nan 0.000 0.474 120 A N 1.124 123.886 122.820 -0.097 0.000 2.301 120 A HA 0.550 4.869 4.320 -0.001 0.000 0.298 120 A C 1.415 178.928 177.584 -0.118 0.000 1.185 120 A CA 0.070 52.039 52.037 -0.113 0.000 0.830 120 A CB 0.957 19.906 19.000 -0.086 0.000 1.112 120 A HN 0.458 nan 8.150 nan 0.000 0.508 121 A N 2.435 125.167 122.820 -0.147 0.000 1.873 121 A HA 0.208 4.527 4.320 -0.001 0.000 0.218 121 A C 0.969 178.466 177.584 -0.145 0.000 1.193 121 A CA 2.384 54.335 52.037 -0.143 0.000 0.629 121 A CB -0.868 18.034 19.000 -0.163 0.000 0.826 121 A HN 2.079 nan 8.150 nan 0.000 0.447 122 V N -4.121 115.719 119.914 -0.124 0.000 3.036 122 V HA 0.539 4.658 4.120 -0.001 0.000 0.280 122 V C -1.173 174.943 176.094 0.037 0.000 1.497 122 V CA -0.893 61.333 62.300 -0.124 0.000 0.982 122 V CB 1.284 32.899 31.823 -0.346 0.000 1.171 122 V HN 0.238 nan 8.190 nan 0.000 0.444 123 I N 4.322 124.939 120.570 0.079 0.000 2.447 123 I HA 0.721 4.891 4.170 -0.001 0.000 0.287 123 I C -0.979 175.274 176.117 0.227 0.000 1.023 123 I CA -0.600 60.766 61.300 0.109 0.000 1.083 123 I CB 1.919 39.928 38.000 0.015 0.000 1.245 123 I HN 0.914 nan 8.210 nan 0.000 0.434 124 Y N 4.659 124.956 120.300 -0.005 0.000 2.524 124 Y HA 0.760 5.310 4.550 -0.001 0.000 0.347 124 Y C -1.440 174.499 175.900 0.065 0.000 1.005 124 Y CA -1.546 56.583 58.100 0.048 0.000 1.025 124 Y CB 1.530 40.069 38.460 0.132 0.000 1.275 124 Y HN 0.349 nan 8.280 nan 0.000 0.460 125 L N 4.442 125.768 121.223 0.173 0.000 2.280 125 L HA 0.575 4.915 4.340 -0.001 0.000 0.287 125 L C -1.074 175.886 176.870 0.150 0.000 1.023 125 L CA -1.012 53.887 54.840 0.099 0.000 0.819 125 L CB 0.579 42.677 42.059 0.064 0.000 1.212 125 L HN 0.698 nan 8.230 nan 0.000 0.420 126 I N 4.200 124.859 120.570 0.148 0.000 2.428 126 I HA 0.302 4.471 4.170 -0.001 0.000 0.296 126 I C 0.011 176.220 176.117 0.153 0.000 0.985 126 I CA -0.779 60.622 61.300 0.167 0.000 1.260 126 I CB 1.370 39.476 38.000 0.176 0.000 1.389 126 I HN 0.643 nan 8.210 nan 0.000 0.484 127 D N 4.431 124.895 120.400 0.106 0.000 2.433 127 D HA 0.041 4.680 4.640 -0.001 0.000 0.255 127 D C 1.007 177.416 176.300 0.182 0.000 1.226 127 D CA -0.609 53.458 54.000 0.111 0.000 1.015 127 D CB 0.495 41.336 40.800 0.068 0.000 1.091 127 D HN 0.567 nan 8.370 nan 0.000 0.527 128 R N -0.772 119.830 120.500 0.169 0.000 2.237 128 R HA -0.061 4.279 4.340 -0.001 0.000 0.219 128 R C 1.210 177.705 176.300 0.326 0.000 1.080 128 R CA 1.587 57.823 56.100 0.228 0.000 0.995 128 R CB -0.533 29.840 30.300 0.122 0.000 0.875 128 R HN 0.358 nan 8.270 nan 0.000 0.462 129 S N -1.523 114.284 115.700 0.178 0.000 2.556 129 S HA 0.314 4.783 4.470 -0.001 0.000 0.216 129 S C 1.329 175.867 174.600 -0.103 0.000 0.970 129 S CA -0.206 58.059 58.200 0.107 0.000 0.912 129 S CB 0.577 63.803 63.200 0.044 0.000 0.790 129 S HN 0.645 nan 8.310 nan 0.000 0.504 130 G N 0.606 109.174 108.800 -0.386 0.000 2.157 130 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.248 130 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.248 130 G C -0.039 174.594 174.900 -0.446 0.000 0.979 130 G CA -0.068 44.362 45.100 -1.117 0.000 0.650 130 G HN 0.662 nan 8.290 nan 0.000 0.529 131 V N 1.573 121.376 119.914 -0.185 0.000 2.408 131 V HA 0.660 4.779 4.120 -0.001 0.000 0.267 131 V C 1.069 177.182 176.094 0.031 0.000 1.047 131 V CA -0.283 61.972 62.300 -0.075 0.000 0.937 131 V CB 1.042 32.843 31.823 -0.037 0.000 0.999 131 V HN 1.117 nan 8.190 nan 0.000 0.472 132 A N 4.623 127.529 122.820 0.145 0.000 2.492 132 A HA 0.387 4.706 4.320 -0.001 0.000 0.254 132 A C 0.970 178.658 177.584 0.173 0.000 1.091 132 A CA 0.268 52.464 52.037 0.264 0.000 0.768 132 A CB 0.465 19.767 19.000 0.503 0.000 1.028 132 A HN 1.412 nan 8.150 nan 0.000 0.498 133 V N -0.388 119.611 119.914 0.142 0.000 3.660 133 V HA 0.624 4.743 4.120 -0.001 0.000 0.276 133 V C 0.600 176.740 176.094 0.077 0.000 1.317 133 V CA 0.654 63.010 62.300 0.092 0.000 1.097 133 V CB -1.170 30.689 31.823 0.059 0.000 0.863 133 V HN 1.755 nan 8.190 nan 0.000 0.438 134 A N -0.342 122.543 122.820 0.108 0.000 2.582 134 A HA 0.927 5.246 4.320 -0.001 0.000 0.297 134 A C -0.800 176.861 177.584 0.128 0.000 1.059 134 A CA 0.106 52.176 52.037 0.056 0.000 0.705 134 A CB 1.165 20.143 19.000 -0.036 0.000 1.279 134 A HN 1.634 nan 8.150 nan 0.000 0.404 135 A N 0.526 123.420 122.820 0.123 0.000 2.549 135 A HA 0.752 5.071 4.320 -0.001 0.000 0.297 135 A C 1.094 178.761 177.584 0.139 0.000 1.061 135 A CA 0.333 52.460 52.037 0.150 0.000 0.690 135 A CB 0.878 19.954 19.000 0.128 0.000 1.287 135 A HN 2.297 nan 8.150 nan 0.000 0.402 136 S N 1.455 117.210 115.700 0.092 0.000 2.389 136 S HA -0.249 4.221 4.470 -0.001 0.000 0.231 136 S C 0.982 175.687 174.600 0.175 0.000 1.052 136 S CA 2.088 60.350 58.200 0.104 0.000 1.053 136 S CB -0.609 62.601 63.200 0.015 0.000 0.886 136 S HN 1.207 nan 8.310 nan 0.000 0.456 137 N N 1.335 120.049 118.700 0.023 0.000 2.389 137 N HA 0.014 4.753 4.740 -0.001 0.000 0.237 137 N C 1.089 176.611 175.510 0.019 0.000 1.148 137 N CA 0.053 53.066 53.050 -0.062 0.000 0.854 137 N CB -0.947 37.357 38.487 -0.304 0.000 1.115 137 N HN 0.881 nan 8.380 nan 0.000 0.492 138 W N 0.259 121.517 121.300 -0.071 0.000 2.611 138 W HA 0.076 4.736 4.660 -0.001 0.000 0.251 138 W C -0.615 175.894 176.519 -0.016 0.000 1.265 138 W CA -0.160 57.169 57.345 -0.026 0.000 1.295 138 W CB -0.732 28.726 29.460 -0.004 0.000 1.129 138 W HN 0.128 nan 8.180 nan 0.000 0.630 139 Q N 1.308 120.730 119.800 -0.629 0.000 2.824 139 Q HA 0.348 4.688 4.340 -0.001 0.000 0.371 139 Q C -1.108 174.706 176.000 -0.310 0.000 1.071 139 Q CA 0.206 55.630 55.803 -0.632 0.000 1.064 139 Q CB 0.694 28.905 28.738 -0.877 0.000 1.332 139 Q HN 0.135 nan 8.270 nan 0.000 0.445 140 E N -1.087 119.005 120.200 -0.179 0.000 2.396 140 E HA 0.142 4.491 4.350 -0.001 0.000 0.280 140 E C -2.253 174.324 176.600 -0.037 0.000 1.065 140 E CA -1.668 54.671 56.400 -0.101 0.000 0.831 140 E CB 1.585 31.230 29.700 -0.092 0.000 1.272 140 E HN -0.057 nan 8.360 nan 0.000 0.443 141 P HA -0.234 nan 4.420 nan 0.000 0.214 141 P C 1.170 178.501 177.300 0.051 0.000 1.163 141 P CA 2.319 65.427 63.100 0.013 0.000 0.889 141 P CB -0.133 31.573 31.700 0.009 0.000 0.790 142 T N -3.130 111.458 114.554 0.056 0.000 2.882 142 T HA -0.180 4.170 4.350 -0.001 0.000 0.268 142 T C 1.085 175.910 174.700 0.209 0.000 1.104 142 T CA 0.850 63.028 62.100 0.130 0.000 1.118 142 T CB -1.377 67.546 68.868 0.091 0.000 0.831 142 T HN 0.150 nan 8.240 nan 0.000 0.529 143 S N 0.399 116.161 115.700 0.103 0.000 2.643 143 S HA -0.005 4.464 4.470 -0.001 0.000 0.310 143 S C 0.565 175.384 174.600 0.366 0.000 1.253 143 S CA -0.552 57.730 58.200 0.136 0.000 1.047 143 S CB -0.286 62.987 63.200 0.121 0.000 0.767 143 S HN 0.289 nan 8.310 nan 0.000 0.498 144 F N 3.700 123.666 119.950 0.028 0.000 2.743 144 F HA 0.185 4.711 4.527 -0.001 0.000 0.297 144 F C 1.139 177.006 175.800 0.112 0.000 1.131 144 F CA -0.568 57.463 58.000 0.052 0.000 1.426 144 F CB -1.039 37.884 39.000 -0.128 0.000 1.116 144 F HN 0.277 nan 8.300 nan 0.000 0.583 145 V N 1.029 121.116 119.914 0.289 0.000 2.509 145 V HA 0.280 4.399 4.120 -0.001 0.000 0.297 145 V C 1.283 177.463 176.094 0.142 0.000 1.014 145 V CA 1.246 63.672 62.300 0.210 0.000 1.127 145 V CB -0.065 31.882 31.823 0.207 0.000 0.925 145 V HN 0.656 nan 8.190 nan 0.000 0.480 146 G N 4.175 113.037 108.800 0.102 0.000 2.234 146 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.235 146 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.235 146 G C 0.170 175.060 174.900 -0.016 0.000 0.997 146 G CA -0.067 45.059 45.100 0.044 0.000 0.623 146 G HN 0.636 nan 8.290 nan 0.000 0.514 147 N N 1.396 120.070 118.700 -0.042 0.000 2.525 147 N HA 0.454 5.193 4.740 -0.001 0.000 0.271 147 N C -0.500 174.787 175.510 -0.373 0.000 1.194 147 N CA -0.196 52.696 53.050 -0.263 0.000 0.964 147 N CB 0.948 39.136 38.487 -0.498 0.000 1.126 147 N HN 0.354 nan 8.380 nan 0.000 0.452 148 D N 0.092 120.241 120.400 -0.419 0.000 2.351 148 D HA 0.130 4.769 4.640 -0.001 0.000 0.251 148 D C -0.577 175.248 176.300 -0.791 0.000 1.137 148 D CA 0.228 53.992 54.000 -0.394 0.000 0.879 148 D CB 0.293 41.014 40.800 -0.132 0.000 1.181 148 D HN 0.407 nan 8.370 nan 0.000 0.448 149 Y N 1.585 121.625 120.300 -0.434 0.000 2.768 149 Y HA 0.341 4.891 4.550 -0.001 0.000 0.249 149 Y C 1.290 176.669 175.900 -0.868 0.000 1.146 149 Y CA -0.487 57.144 58.100 -0.783 0.000 1.171 149 Y CB 0.298 38.479 38.460 -0.465 0.000 1.249 149 Y HN 0.519 nan 8.280 nan 0.000 0.567 150 A N -0.064 122.456 122.820 -0.499 0.000 2.264 150 A HA -0.020 4.299 4.320 -0.001 0.000 0.207 150 A C 1.129 178.725 177.584 0.021 0.000 1.196 150 A CA 1.124 52.985 52.037 -0.293 0.000 0.778 150 A CB -1.291 17.642 19.000 -0.112 0.000 0.779 150 A HN 0.559 nan 8.150 nan 0.000 0.483 151 F N -3.227 116.699 119.950 -0.041 0.000 2.767 151 F HA 0.505 5.031 4.527 -0.001 0.000 0.323 151 F C 0.405 176.163 175.800 -0.070 0.000 1.091 151 F CA -1.046 56.936 58.000 -0.030 0.000 1.192 151 F CB 0.246 39.217 39.000 -0.049 0.000 1.056 151 F HN -0.181 nan 8.300 nan 0.000 0.571 152 R N 2.368 122.568 120.500 -0.501 0.000 2.308 152 R HA 0.117 4.456 4.340 -0.001 0.000 0.305 152 R C 0.667 176.689 176.300 -0.464 0.000 1.053 152 R CA -0.280 55.461 56.100 -0.598 0.000 0.957 152 R CB 0.502 30.064 30.300 -1.231 0.000 1.022 152 R HN 0.189 nan 8.270 nan 0.000 0.461 153 D N 2.200 122.379 120.400 -0.369 0.000 2.133 153 D HA -0.228 4.412 4.640 -0.001 0.000 0.195 153 D C 1.703 177.816 176.300 -0.311 0.000 0.997 153 D CA 1.841 55.631 54.000 -0.351 0.000 0.840 153 D CB -0.001 40.453 40.800 -0.576 0.000 0.947 153 D HN 0.654 nan 8.370 nan 0.000 0.452 154 Y N -0.227 119.945 120.300 -0.212 0.000 2.315 154 Y HA -0.172 4.378 4.550 -0.001 0.000 0.288 154 Y C 2.101 177.983 175.900 -0.030 0.000 1.154 154 Y CA 0.626 58.670 58.100 -0.092 0.000 1.229 154 Y CB -1.149 37.302 38.460 -0.016 0.000 0.980 154 Y HN -0.038 nan 8.280 nan 0.000 0.540 155 F N 2.189 121.974 119.950 -0.275 0.000 2.094 155 F HA 0.006 4.532 4.527 -0.001 0.000 0.291 155 F C 2.307 178.044 175.800 -0.106 0.000 1.109 155 F CA 1.301 59.217 58.000 -0.141 0.000 1.221 155 F CB -0.321 38.543 39.000 -0.226 0.000 1.014 155 F HN -0.153 nan 8.300 nan 0.000 0.473 156 R N 0.901 121.255 120.500 -0.243 0.000 2.073 156 R HA -0.116 4.223 4.340 -0.001 0.000 0.234 156 R C 2.267 178.417 176.300 -0.250 0.000 1.134 156 R CA 1.792 57.722 56.100 -0.283 0.000 0.952 156 R CB -1.542 28.701 30.300 -0.095 0.000 0.850 156 R HN 0.388 nan 8.270 nan 0.000 0.433 157 L N 0.803 121.923 121.223 -0.172 0.000 2.109 157 L HA -0.016 4.323 4.340 -0.001 0.000 0.207 157 L C 2.797 179.601 176.870 -0.110 0.000 1.086 157 L CA 1.074 55.846 54.840 -0.113 0.000 0.760 157 L CB -0.629 41.382 42.059 -0.079 0.000 0.910 157 L HN 0.161 nan 8.230 nan 0.000 0.437 158 A N 0.036 122.781 122.820 -0.124 0.000 1.858 158 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 158 A C 2.315 179.791 177.584 -0.180 0.000 1.190 158 A CA 1.916 53.885 52.037 -0.114 0.000 0.617 158 A CB -0.992 17.965 19.000 -0.072 0.000 0.827 158 A HN 0.155 nan 8.150 nan 0.000 0.443 159 V N -0.040 119.673 119.914 -0.335 0.000 2.453 159 V HA -0.290 3.829 4.120 -0.001 0.000 0.252 159 V C 2.603 178.584 176.094 -0.188 0.000 1.068 159 V CA 2.435 64.540 62.300 -0.325 0.000 1.070 159 V CB -0.894 30.610 31.823 -0.532 0.000 0.664 159 V HN 0.570 nan 8.190 nan 0.000 0.461 160 R N -0.053 120.349 120.500 -0.162 0.000 2.052 160 R HA -0.082 4.257 4.340 -0.001 0.000 0.224 160 R C 1.899 178.158 176.300 -0.068 0.000 1.165 160 R CA 1.665 57.706 56.100 -0.098 0.000 0.939 160 R CB -0.179 30.072 30.300 -0.082 0.000 0.834 160 R HN 0.467 nan 8.270 nan 0.000 0.435 161 D N -1.606 118.759 120.400 -0.059 0.000 2.348 161 D HA 0.128 4.768 4.640 -0.001 0.000 0.211 161 D C 1.047 177.326 176.300 -0.034 0.000 0.998 161 D CA 0.999 54.977 54.000 -0.036 0.000 0.873 161 D CB 0.855 41.643 40.800 -0.020 0.000 0.925 161 D HN 0.603 nan 8.370 nan 0.000 0.524 162 G N 0.756 109.527 108.800 -0.047 0.000 2.241 162 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.244 162 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.244 162 G C 0.339 175.221 174.900 -0.029 0.000 0.998 162 G CA 0.542 45.618 45.100 -0.039 0.000 0.621 162 G HN 0.413 nan 8.290 nan 0.000 0.519 163 M N -1.876 117.712 119.600 -0.020 0.000 2.578 163 M HA 0.839 5.318 4.480 -0.001 0.000 0.276 163 M C -0.790 175.519 176.300 0.015 0.000 1.245 163 M CA -0.525 54.773 55.300 -0.002 0.000 0.871 163 M CB 2.113 34.714 32.600 0.001 0.000 1.722 163 M HN 1.633 nan 8.290 nan 0.000 0.473 164 A N 0.889 123.735 122.820 0.045 0.000 2.605 164 A HA 0.781 5.100 4.320 -0.001 0.000 0.294 164 A C -1.933 175.735 177.584 0.140 0.000 1.062 164 A CA -0.499 51.591 52.037 0.088 0.000 0.682 164 A CB 2.220 21.264 19.000 0.072 0.000 1.278 164 A HN 0.936 nan 8.150 nan 0.000 0.410 165 E N 0.264 120.585 120.200 0.202 0.000 2.260 165 E HA 0.568 4.917 4.350 -0.001 0.000 0.266 165 E C -1.978 174.865 176.600 0.405 0.000 0.887 165 E CA -0.373 56.173 56.400 0.244 0.000 0.777 165 E CB 1.424 31.207 29.700 0.138 0.000 1.205 165 E HN 0.724 nan 8.360 nan 0.000 0.414 166 H N 2.822 122.092 119.070 0.335 0.000 2.966 166 H HA 0.294 4.850 4.556 -0.001 0.000 0.347 166 H C -1.833 173.809 175.328 0.524 0.000 1.048 166 H CA -0.565 55.722 56.048 0.397 0.000 1.295 166 H CB 0.776 30.747 29.762 0.349 0.000 1.744 166 H HN 0.421 nan 8.280 nan 0.000 0.513 167 F N 3.892 124.011 119.950 0.283 0.000 2.424 167 F HA 0.649 5.176 4.527 -0.001 0.000 0.356 167 F C -0.328 175.679 175.800 0.345 0.000 1.110 167 F CA 0.279 58.497 58.000 0.364 0.000 1.161 167 F CB 0.135 39.318 39.000 0.305 0.000 1.115 167 F HN 0.654 nan 8.300 nan 0.000 0.507 168 A N 5.738 128.607 122.820 0.082 0.000 2.599 168 A HA 0.622 4.942 4.320 -0.001 0.000 0.290 168 A C -1.415 176.262 177.584 0.155 0.000 1.101 168 A CA -0.970 51.188 52.037 0.202 0.000 0.674 168 A CB 1.124 20.281 19.000 0.262 0.000 1.277 168 A HN 0.700 nan 8.150 nan 0.000 0.419 169 M N 0.974 120.640 119.600 0.111 0.000 2.242 169 M HA 0.504 4.984 4.480 -0.001 0.000 0.344 169 M C 0.671 177.055 176.300 0.140 0.000 1.140 169 M CA 0.728 56.056 55.300 0.046 0.000 1.160 169 M CB 1.035 33.541 32.600 -0.157 0.000 1.491 169 M HN 0.955 nan 8.290 nan 0.000 0.459 170 G N 1.750 110.646 108.800 0.160 0.000 2.367 170 G HA2 0.400 4.359 3.960 -0.001 0.000 0.314 170 G HA3 0.400 4.359 3.960 -0.001 0.000 0.314 170 G C 0.499 175.464 174.900 0.109 0.000 1.130 170 G CA -0.606 44.610 45.100 0.193 0.000 0.864 170 G HN 0.838 nan 8.290 nan 0.000 0.486 171 T N 1.475 116.090 114.554 0.101 0.000 2.759 171 T HA -0.170 4.179 4.350 -0.001 0.000 0.269 171 T C 2.160 176.899 174.700 0.065 0.000 1.042 171 T CA 1.411 63.563 62.100 0.086 0.000 1.140 171 T CB -0.060 68.865 68.868 0.095 0.000 0.864 171 T HN 0.176 nan 8.240 nan 0.000 0.455 172 V N 1.052 121.006 119.914 0.067 0.000 2.922 172 V HA 0.001 4.120 4.120 -0.001 0.000 0.242 172 V C 2.735 178.872 176.094 0.072 0.000 1.094 172 V CA 1.279 63.619 62.300 0.067 0.000 1.106 172 V CB 0.206 32.072 31.823 0.072 0.000 0.799 172 V HN 0.634 nan 8.190 nan 0.000 0.474 173 S N -0.564 115.192 115.700 0.093 0.000 2.387 173 S HA -0.152 4.317 4.470 -0.001 0.000 0.226 173 S C 1.278 175.901 174.600 0.037 0.000 1.026 173 S CA 0.953 59.198 58.200 0.075 0.000 0.972 173 S CB -0.300 62.960 63.200 0.099 0.000 0.814 173 S HN 0.577 nan 8.310 nan 0.000 0.477 174 N N 1.113 119.825 118.700 0.021 0.000 2.782 174 N HA -0.130 4.609 4.740 -0.001 0.000 0.251 174 N C -1.084 174.401 175.510 -0.042 0.000 1.101 174 N CA 0.836 53.865 53.050 -0.035 0.000 0.764 174 N CB -0.899 37.576 38.487 -0.021 0.000 1.122 174 N HN 0.695 nan 8.380 nan 0.000 0.561 175 R N 1.004 121.501 120.500 -0.004 0.000 2.387 175 R HA 0.433 4.772 4.340 -0.001 0.000 0.314 175 R C -2.329 173.973 176.300 0.003 0.000 0.958 175 R CA -1.479 54.621 56.100 0.000 0.000 0.846 175 R CB 1.491 31.792 30.300 0.001 0.000 1.147 175 R HN 0.010 nan 8.270 nan 0.000 0.447 176 P HA 0.182 nan 4.420 nan 0.000 0.272 176 P C -0.261 176.919 177.300 -0.200 0.000 1.223 176 P CA -0.025 63.058 63.100 -0.028 0.000 0.784 176 P CB 1.404 33.209 31.700 0.174 0.000 0.923 177 G N 0.797 109.274 108.800 -0.538 0.000 2.548 177 G HA2 0.438 4.398 3.960 -0.001 0.000 0.301 177 G HA3 0.438 4.398 3.960 -0.001 0.000 0.301 177 G C -2.138 172.418 174.900 -0.574 0.000 1.349 177 G CA -0.629 44.179 45.100 -0.487 0.000 0.792 177 G HN 0.533 nan 8.290 nan 0.000 0.481 178 L N 0.873 122.079 121.223 -0.028 0.000 2.262 178 L HA 0.636 4.975 4.340 -0.001 0.000 0.288 178 L C -1.145 175.670 176.870 -0.093 0.000 1.035 178 L CA -1.049 53.934 54.840 0.239 0.000 0.820 178 L CB 0.223 42.692 42.059 0.682 0.000 1.204 178 L HN 0.449 nan 8.230 nan 0.000 0.424 179 Y N 6.073 126.410 120.300 0.062 0.000 2.480 179 Y HA 0.391 4.940 4.550 -0.001 0.000 0.341 179 Y C 0.205 176.092 175.900 -0.023 0.000 1.031 179 Y CA -0.027 58.016 58.100 -0.096 0.000 1.295 179 Y CB 0.367 38.656 38.460 -0.286 0.000 1.162 179 Y HN 0.402 nan 8.280 nan 0.000 0.523 180 I N 4.091 124.663 120.570 0.002 0.000 2.382 180 I HA 0.424 4.594 4.170 -0.001 0.000 0.286 180 I C -0.338 175.756 176.117 -0.039 0.000 1.002 180 I CA -0.482 60.826 61.300 0.013 0.000 1.135 180 I CB 1.209 39.209 38.000 -0.000 0.000 1.288 180 I HN 0.548 nan 8.210 nan 0.000 0.448 181 S N 6.151 121.852 115.700 0.002 0.000 2.704 181 S HA 0.821 5.290 4.470 -0.001 0.000 0.296 181 S C -0.566 174.031 174.600 -0.005 0.000 1.138 181 S CA -0.989 57.202 58.200 -0.015 0.000 0.875 181 S CB 2.950 66.176 63.200 0.044 0.000 1.151 181 S HN 0.670 nan 8.310 nan 0.000 0.500 182 R N -0.137 120.355 120.500 -0.012 0.000 2.633 182 R HA 0.313 4.652 4.340 -0.001 0.000 0.256 182 R C -1.233 175.057 176.300 -0.016 0.000 1.131 182 R CA -0.494 55.597 56.100 -0.015 0.000 0.994 182 R CB 1.975 32.264 30.300 -0.018 0.000 1.261 182 R HN 0.826 nan 8.270 nan 0.000 0.446 183 R N 1.852 122.335 120.500 -0.027 0.000 2.643 183 R HA 0.216 4.555 4.340 -0.001 0.000 0.270 183 R C -0.632 175.659 176.300 -0.015 0.000 1.061 183 R CA -0.023 56.058 56.100 -0.031 0.000 1.107 183 R CB 0.754 31.024 30.300 -0.050 0.000 0.999 183 R HN 0.248 nan 8.270 nan 0.000 0.460 184 V N 4.606 124.517 119.914 -0.005 0.000 2.370 184 V HA 0.165 4.285 4.120 -0.001 0.000 0.279 184 V C -0.357 175.735 176.094 -0.003 0.000 1.029 184 V CA -0.554 61.746 62.300 -0.000 0.000 0.870 184 V CB 1.417 33.246 31.823 0.011 0.000 0.984 184 V HN 0.766 nan 8.190 nan 0.000 0.451 185 D N 3.273 123.669 120.400 -0.006 0.000 2.175 185 D HA 0.658 5.297 4.640 -0.001 0.000 0.248 185 D C 0.255 176.553 176.300 -0.003 0.000 1.047 185 D CA 0.217 54.212 54.000 -0.007 0.000 0.883 185 D CB 2.330 43.124 40.800 -0.010 0.000 1.180 185 D HN 0.738 nan 8.370 nan 0.000 0.438 186 G N 0.810 109.609 108.800 -0.002 0.000 2.563 186 G HA2 0.517 4.477 3.960 -0.001 0.000 0.302 186 G HA3 0.517 4.477 3.960 -0.001 0.000 0.302 186 G C -2.757 172.143 174.900 -0.001 0.000 1.301 186 G CA -1.493 43.607 45.100 -0.000 0.000 0.965 186 G HN 0.179 nan 8.290 nan 0.000 0.480 187 P HA 0.109 nan 4.420 nan 0.000 0.255 187 P C 1.128 178.428 177.300 -0.000 0.000 1.161 187 P CA 1.737 64.836 63.100 -0.001 0.000 0.768 187 P CB 0.683 32.383 31.700 -0.001 0.000 0.746 188 G N 2.119 110.918 108.800 -0.001 0.000 2.308 188 G HA2 0.027 3.986 3.960 -0.001 0.000 0.221 188 G HA3 0.027 3.986 3.960 -0.001 0.000 0.221 188 G C 0.268 175.168 174.900 -0.001 0.000 1.032 188 G CA 0.155 45.255 45.100 0.000 0.000 0.623 188 G HN 1.020 nan 8.290 nan 0.000 0.506 189 G N -0.542 108.258 108.800 -0.001 0.000 2.316 189 G HA2 0.622 4.581 3.960 -0.001 0.000 0.296 189 G HA3 0.622 4.581 3.960 -0.001 0.000 0.296 189 G C -3.338 171.561 174.900 -0.003 0.000 1.399 189 G CA 0.197 45.295 45.100 -0.003 0.000 0.833 189 G HN 0.606 nan 8.290 nan 0.000 0.565 190 P HA 0.264 nan 4.420 nan 0.000 0.271 190 P C 0.732 178.035 177.300 0.006 0.000 1.220 190 P CA -0.185 62.910 63.100 -0.009 0.000 0.768 190 P CB 1.123 32.807 31.700 -0.027 0.000 0.848 191 L N 1.493 122.724 121.223 0.014 0.000 2.416 191 L HA 0.351 4.691 4.340 -0.001 0.000 0.216 191 L C 1.424 178.328 176.870 0.057 0.000 1.098 191 L CA 0.698 55.556 54.840 0.031 0.000 0.840 191 L CB -0.342 41.732 42.059 0.025 0.000 0.981 191 L HN 0.620 nan 8.230 nan 0.000 0.462 192 G N -0.756 108.079 108.800 0.058 0.000 2.344 192 G HA2 0.343 4.302 3.960 -0.001 0.000 0.282 192 G HA3 0.343 4.302 3.960 -0.001 0.000 0.282 192 G C -1.944 173.012 174.900 0.094 0.000 1.281 192 G CA -0.540 44.630 45.100 0.117 0.000 0.877 192 G HN -0.306 nan 8.290 nan 0.000 0.494 193 V N 0.392 120.402 119.914 0.161 0.000 2.588 193 V HA 0.641 4.760 4.120 -0.001 0.000 0.304 193 V C -0.669 175.463 176.094 0.063 0.000 1.042 193 V CA -0.626 61.741 62.300 0.112 0.000 0.877 193 V CB 1.638 33.586 31.823 0.208 0.000 0.996 193 V HN 0.834 nan 8.190 nan 0.000 0.425 194 I N 5.299 125.871 120.570 0.002 0.000 2.353 194 I HA 0.646 4.815 4.170 -0.001 0.000 0.293 194 I C -0.515 175.527 176.117 -0.124 0.000 0.992 194 I CA 0.190 61.459 61.300 -0.052 0.000 1.268 194 I CB 1.376 39.355 38.000 -0.035 0.000 1.387 194 I HN 0.402 nan 8.210 nan 0.000 0.478 195 V N 7.003 126.755 119.914 -0.270 0.000 2.656 195 V HA 0.868 4.987 4.120 -0.001 0.000 0.307 195 V C -0.348 175.542 176.094 -0.340 0.000 1.051 195 V CA -0.661 61.394 62.300 -0.408 0.000 0.893 195 V CB 1.512 32.821 31.823 -0.856 0.000 0.999 195 V HN 0.869 nan 8.190 nan 0.000 0.426 196 A N 3.597 126.288 122.820 -0.215 0.000 2.343 196 A HA 0.729 5.048 4.320 -0.001 0.000 0.308 196 A C -0.598 176.886 177.584 -0.168 0.000 1.092 196 A CA -0.699 51.257 52.037 -0.136 0.000 0.751 196 A CB 1.238 20.179 19.000 -0.098 0.000 1.203 196 A HN 0.759 nan 8.150 nan 0.000 0.452 197 K N 3.057 123.356 120.400 -0.169 0.000 2.263 197 K HA 0.478 4.797 4.320 -0.001 0.000 0.272 197 K C -1.302 175.111 176.600 -0.311 0.000 1.033 197 K CA -0.585 55.485 56.287 -0.361 0.000 0.884 197 K CB 0.735 32.983 32.500 -0.421 0.000 1.107 197 K HN 0.593 nan 8.250 nan 0.000 0.460 198 L N 3.984 125.007 121.223 -0.333 0.000 2.289 198 L HA 0.361 4.700 4.340 -0.001 0.000 0.285 198 L C -0.740 175.807 176.870 -0.539 0.000 1.049 198 L CA 0.289 54.886 54.840 -0.404 0.000 0.804 198 L CB 1.214 43.036 42.059 -0.394 0.000 1.195 198 L HN 0.694 nan 8.230 nan 0.000 0.428 199 E N 3.508 123.385 120.200 -0.538 0.000 2.281 199 E HA 0.338 4.687 4.350 -0.001 0.000 0.262 199 E C -0.770 175.503 176.600 -0.545 0.000 0.933 199 E CA -0.320 55.843 56.400 -0.395 0.000 0.809 199 E CB 1.672 31.257 29.700 -0.191 0.000 1.242 199 E HN 0.589 nan 8.360 nan 0.000 0.418 200 F N 0.170 120.101 119.950 -0.031 0.000 2.746 200 F HA 0.125 4.652 4.527 -0.001 0.000 0.320 200 F C 0.977 176.701 175.800 -0.126 0.000 1.097 200 F CA -0.195 57.764 58.000 -0.069 0.000 1.195 200 F CB 0.485 39.465 39.000 -0.034 0.000 1.056 200 F HN 0.393 nan 8.300 nan 0.000 0.562 201 D N 0.767 121.184 120.400 0.029 0.000 2.248 201 D HA -0.257 4.382 4.640 -0.001 0.000 0.191 201 D C 2.465 178.727 176.300 -0.063 0.000 1.013 201 D CA 1.979 55.965 54.000 -0.024 0.000 0.883 201 D CB -0.470 40.309 40.800 -0.035 0.000 0.915 201 D HN 0.378 nan 8.370 nan 0.000 0.448 202 G N 0.196 108.950 108.800 -0.076 0.000 2.414 202 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.215 202 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.215 202 G C 1.786 176.605 174.900 -0.135 0.000 1.188 202 G CA 1.214 46.261 45.100 -0.087 0.000 0.783 202 G HN 0.386 nan 8.290 nan 0.000 0.537 203 V N -0.468 119.331 119.914 -0.191 0.000 2.515 203 V HA -0.029 4.090 4.120 -0.001 0.000 0.250 203 V C 2.212 177.887 176.094 -0.698 0.000 1.058 203 V CA 2.523 64.571 62.300 -0.419 0.000 1.064 203 V CB -0.469 31.093 31.823 -0.435 0.000 0.675 203 V HN 0.477 nan 8.190 nan 0.000 0.461 204 E N 0.977 120.893 120.200 -0.473 0.000 2.085 204 E HA -0.139 4.210 4.350 -0.001 0.000 0.194 204 E C 2.399 178.921 176.600 -0.129 0.000 0.994 204 E CA 1.563 57.759 56.400 -0.341 0.000 0.801 204 E CB -0.409 29.194 29.700 -0.162 0.000 0.743 204 E HN 0.764 nan 8.360 nan 0.000 0.453 205 A N 1.533 124.295 122.820 -0.095 0.000 1.898 205 A HA -0.199 4.120 4.320 -0.001 0.000 0.216 205 A C 1.692 179.283 177.584 0.013 0.000 1.181 205 A CA 1.602 53.624 52.037 -0.024 0.000 0.620 205 A CB -0.368 18.616 19.000 -0.026 0.000 0.819 205 A HN 0.089 nan 8.150 nan 0.000 0.442 206 D N -0.663 119.724 120.400 -0.022 0.000 2.158 206 D HA -0.189 4.450 4.640 -0.001 0.000 0.197 206 D C 1.680 178.106 176.300 0.211 0.000 0.995 206 D CA 1.223 55.256 54.000 0.055 0.000 0.846 206 D CB -0.322 40.493 40.800 0.025 0.000 0.941 206 D HN 0.710 nan 8.370 nan 0.000 0.456 207 W N 0.863 122.185 121.300 0.037 0.000 2.409 207 W HA -0.001 4.658 4.660 -0.000 0.000 0.299 207 W C 2.410 178.946 176.519 0.029 0.000 1.203 207 W CA 0.082 57.447 57.345 0.033 0.000 1.298 207 W CB -1.424 28.057 29.460 0.034 0.000 1.127 207 W HN 0.128 nan 8.180 nan 0.000 0.528 208 Q N 0.727 120.655 119.800 0.213 0.000 2.364 208 Q HA -0.053 4.287 4.340 -0.001 0.000 0.209 208 Q C 1.916 177.975 176.000 0.097 0.000 0.977 208 Q CA 2.124 58.003 55.803 0.126 0.000 0.885 208 Q CB -0.211 28.564 28.738 0.062 0.000 0.941 208 Q HN 0.098 nan 8.270 nan 0.000 0.464 209 A N -0.537 122.344 122.820 0.102 0.000 2.303 209 A HA 0.108 4.428 4.320 -0.001 0.000 0.217 209 A C 1.819 179.454 177.584 0.085 0.000 1.205 209 A CA 0.432 52.515 52.037 0.078 0.000 0.875 209 A CB -0.070 18.967 19.000 0.062 0.000 0.910 209 A HN 0.434 nan 8.150 nan 0.000 0.501 210 S N -1.488 114.279 115.700 0.111 0.000 2.561 210 S HA 0.292 4.761 4.470 -0.001 0.000 0.225 210 S C 1.668 176.313 174.600 0.075 0.000 0.977 210 S CA 1.145 59.401 58.200 0.092 0.000 0.926 210 S CB -0.434 62.826 63.200 0.101 0.000 0.769 210 S HN 1.745 nan 8.310 nan 0.000 0.533 211 G N 1.434 110.284 108.800 0.083 0.000 2.257 211 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.267 211 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.267 211 G C 0.107 175.070 174.900 0.106 0.000 0.984 211 G CA 0.635 45.787 45.100 0.087 0.000 0.626 211 G HN 0.586 nan 8.290 nan 0.000 0.540 212 K N 1.706 122.157 120.400 0.084 0.000 2.357 212 K HA 0.381 4.701 4.320 -0.001 0.000 0.251 212 K C -2.686 173.941 176.600 0.044 0.000 1.069 212 K CA -1.759 54.567 56.287 0.065 0.000 0.994 212 K CB 1.899 34.409 32.500 0.017 0.000 1.411 212 K HN 0.155 nan 8.250 nan 0.000 0.450 213 P HA 0.121 nan 4.420 nan 0.000 0.271 213 P C -1.075 176.288 177.300 0.106 0.000 1.218 213 P CA -0.313 62.865 63.100 0.131 0.000 0.780 213 P CB 1.180 32.977 31.700 0.162 0.000 0.901 214 A N 2.301 125.226 122.820 0.175 0.000 2.572 214 A HA 0.813 5.132 4.320 -0.001 0.000 0.295 214 A C -1.666 176.063 177.584 0.241 0.000 1.072 214 A CA -0.520 51.492 52.037 -0.042 0.000 0.691 214 A CB 1.083 19.779 19.000 -0.507 0.000 1.291 214 A HN 0.615 nan 8.150 nan 0.000 0.404 215 Y N -1.908 118.411 120.300 0.032 0.000 2.728 215 Y HA 0.840 5.389 4.550 -0.000 0.000 0.330 215 Y C -1.143 174.733 175.900 -0.041 0.000 1.234 215 Y CA -1.572 56.583 58.100 0.092 0.000 1.070 215 Y CB 1.069 39.582 38.460 0.089 0.000 1.300 215 Y HN 0.584 nan 8.280 nan 0.000 0.467 216 V N 1.152 121.110 119.914 0.074 0.000 2.808 216 V HA 0.638 4.758 4.120 -0.001 0.000 0.308 216 V C -0.722 175.258 176.094 -0.191 0.000 1.099 216 V CA -0.429 61.787 62.300 -0.140 0.000 0.920 216 V CB 2.013 33.678 31.823 -0.263 0.000 1.014 216 V HN 1.021 nan 8.190 nan 0.000 0.425 217 T N -0.550 113.927 114.554 -0.128 0.000 2.855 217 T HA 0.661 5.010 4.350 -0.001 0.000 0.281 217 T C -0.402 174.226 174.700 -0.119 0.000 1.007 217 T CA -0.797 61.239 62.100 -0.108 0.000 1.009 217 T CB 1.823 70.699 68.868 0.014 0.000 0.983 217 T HN 0.765 nan 8.240 nan 0.000 0.455 218 D N 1.708 122.044 120.400 -0.107 0.000 2.376 218 D HA 0.174 4.813 4.640 -0.001 0.000 0.268 218 D C 1.241 177.601 176.300 0.099 0.000 1.252 218 D CA -0.845 53.209 54.000 0.091 0.000 1.041 218 D CB 0.493 41.366 40.800 0.122 0.000 1.109 218 D HN 0.492 nan 8.370 nan 0.000 0.552 219 R N -1.653 118.923 120.500 0.125 0.000 2.237 219 R HA 0.075 4.414 4.340 -0.001 0.000 0.219 219 R C 1.619 177.956 176.300 0.062 0.000 1.080 219 R CA 0.860 57.013 56.100 0.090 0.000 0.995 219 R CB 0.035 30.389 30.300 0.090 0.000 0.875 219 R HN 0.387 nan 8.270 nan 0.000 0.462 220 R N -1.363 119.172 120.500 0.058 0.000 2.334 220 R HA 0.253 4.592 4.340 -0.001 0.000 0.216 220 R C 0.524 176.840 176.300 0.028 0.000 0.905 220 R CA 0.514 56.640 56.100 0.043 0.000 1.064 220 R CB 0.904 31.233 30.300 0.047 0.000 1.046 220 R HN 0.179 nan 8.270 nan 0.000 0.508 221 G N 1.822 110.637 108.800 0.025 0.000 2.204 221 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.244 221 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.244 221 G C -0.145 174.751 174.900 -0.007 0.000 1.062 221 G CA -0.400 44.705 45.100 0.009 0.000 0.798 221 G HN 0.252 nan 8.290 nan 0.000 0.496 222 I N 0.687 121.257 120.570 -0.001 0.000 2.339 222 I HA 0.309 4.479 4.170 -0.001 0.000 0.290 222 I C 0.874 176.959 176.117 -0.053 0.000 0.994 222 I CA -1.226 60.079 61.300 0.008 0.000 1.191 222 I CB 1.859 39.906 38.000 0.078 0.000 1.343 222 I HN -0.087 nan 8.210 nan 0.000 0.458 223 V N 7.542 127.411 119.914 -0.075 0.000 2.434 223 V HA -0.010 4.110 4.120 -0.001 0.000 0.281 223 V C 1.092 177.021 176.094 -0.275 0.000 1.005 223 V CA 0.503 62.712 62.300 -0.152 0.000 1.089 223 V CB 0.182 31.890 31.823 -0.191 0.000 0.978 223 V HN 0.706 nan 8.190 nan 0.000 0.474 224 L N 5.113 126.047 121.223 -0.482 0.000 2.262 224 L HA 0.384 4.723 4.340 -0.001 0.000 0.197 224 L C 0.478 176.870 176.870 -0.798 0.000 1.073 224 L CA 0.806 55.128 54.840 -0.863 0.000 0.800 224 L CB 0.268 41.401 42.059 -1.543 0.000 0.987 224 L HN 0.434 nan 8.230 nan 0.000 0.470 225 I N -0.574 119.609 120.570 -0.646 0.000 2.509 225 I HA 0.381 4.550 4.170 -0.001 0.000 0.293 225 I C -0.457 175.629 176.117 -0.052 0.000 1.020 225 I CA -0.238 60.823 61.300 -0.399 0.000 1.088 225 I CB 2.235 39.855 38.000 -0.633 0.000 1.267 225 I HN -0.101 nan 8.210 nan 0.000 0.430 226 T N 1.484 116.062 114.554 0.041 0.000 3.047 226 T HA 0.155 4.504 4.350 -0.001 0.000 0.340 226 T C 0.527 175.341 174.700 0.190 0.000 1.421 226 T CA -0.250 61.995 62.100 0.242 0.000 1.090 226 T CB 1.406 70.426 68.868 0.253 0.000 1.292 226 T HN 0.658 nan 8.240 nan 0.000 0.480 227 S N 3.126 119.015 115.700 0.316 0.000 2.561 227 S HA 0.208 4.678 4.470 -0.001 0.000 0.225 227 S C 0.473 175.099 174.600 0.042 0.000 0.977 227 S CA -0.019 58.300 58.200 0.197 0.000 0.926 227 S CB -0.332 63.047 63.200 0.298 0.000 0.769 227 S HN 0.606 nan 8.310 nan 0.000 0.533 228 L N 2.353 123.564 121.223 -0.020 0.000 2.342 228 L HA 0.499 4.838 4.340 -0.001 0.000 0.276 228 L C -2.117 174.616 176.870 -0.230 0.000 0.997 228 L CA -2.147 52.520 54.840 -0.289 0.000 0.838 228 L CB 1.744 43.289 42.059 -0.857 0.000 1.224 228 L HN -0.182 nan 8.230 nan 0.000 0.416 229 P HA -0.201 nan 4.420 nan 0.000 0.216 229 P C 1.256 178.501 177.300 -0.091 0.000 1.157 229 P CA 1.796 64.837 63.100 -0.099 0.000 0.880 229 P CB 0.075 31.729 31.700 -0.077 0.000 0.791 230 S N -2.936 112.671 115.700 -0.154 0.000 2.515 230 S HA -0.093 4.376 4.470 -0.001 0.000 0.231 230 S C 1.444 176.075 174.600 0.050 0.000 0.987 230 S CA 0.273 58.431 58.200 -0.069 0.000 0.936 230 S CB -1.126 62.014 63.200 -0.099 0.000 0.766 230 S HN 0.136 nan 8.310 nan 0.000 0.528 231 W N 2.474 123.713 121.300 -0.101 0.000 3.180 231 W HA 0.364 5.023 4.660 -0.001 0.000 0.254 231 W C 1.125 177.518 176.519 -0.210 0.000 1.318 231 W CA -1.179 56.060 57.345 -0.176 0.000 1.608 231 W CB -0.687 28.635 29.460 -0.230 0.000 1.124 231 W HN 0.247 nan 8.180 nan 0.000 0.694 232 R N 0.826 121.319 120.500 -0.012 0.000 2.449 232 R HA 0.068 4.407 4.340 -0.001 0.000 0.296 232 R C 0.073 176.234 176.300 -0.232 0.000 1.047 232 R CA 0.252 56.153 56.100 -0.330 0.000 1.018 232 R CB -0.184 29.806 30.300 -0.516 0.000 0.962 232 R HN 0.005 nan 8.270 nan 0.000 0.428 233 F N -0.368 119.631 119.950 0.082 0.000 2.840 233 F HA -0.286 4.241 4.527 -0.001 0.000 0.310 233 F C 0.147 175.951 175.800 0.007 0.000 0.688 233 F CA 0.228 58.273 58.000 0.074 0.000 1.286 233 F CB -2.058 37.050 39.000 0.180 0.000 1.612 233 F HN 0.498 nan 8.300 nan 0.000 0.335 234 M N 0.200 119.839 119.600 0.065 0.000 2.055 234 M HA 0.543 5.022 4.480 -0.001 0.000 0.279 234 M C 0.897 177.132 176.300 -0.108 0.000 1.236 234 M CA 0.610 55.879 55.300 -0.052 0.000 1.074 234 M CB 0.598 33.110 32.600 -0.146 0.000 1.394 234 M HN 0.263 nan 8.290 nan 0.000 0.492 235 T N -3.311 111.138 114.554 -0.175 0.000 2.903 235 T HA 0.582 4.931 4.350 -0.001 0.000 0.299 235 T C 0.421 174.998 174.700 -0.205 0.000 1.093 235 T CA -0.170 61.841 62.100 -0.147 0.000 1.002 235 T CB 1.237 70.059 68.868 -0.078 0.000 1.127 235 T HN 0.735 nan 8.240 nan 0.000 0.488 236 T N -1.439 113.039 114.554 -0.127 0.000 3.037 236 T HA 0.269 4.618 4.350 -0.001 0.000 0.251 236 T C 0.562 175.233 174.700 -0.049 0.000 1.079 236 T CA -0.041 62.004 62.100 -0.091 0.000 1.067 236 T CB -0.318 68.556 68.868 0.011 0.000 0.948 236 T HN 0.939 nan 8.240 nan 0.000 0.496 237 K N 1.093 121.469 120.400 -0.041 0.000 2.400 237 K HA 0.668 4.987 4.320 -0.001 0.000 0.246 237 K C -3.242 173.340 176.600 -0.031 0.000 0.995 237 K CA -2.467 53.805 56.287 -0.025 0.000 0.840 237 K CB 1.130 33.627 32.500 -0.006 0.000 1.293 237 K HN -0.188 nan 8.250 nan 0.000 0.445 238 P HA 0.059 nan 4.420 nan 0.000 0.276 238 P C -0.386 176.906 177.300 -0.014 0.000 1.243 238 P CA -0.344 62.743 63.100 -0.022 0.000 0.768 238 P CB 0.541 32.232 31.700 -0.016 0.000 0.856 239 I N 2.199 122.760 120.570 -0.016 0.000 2.315 239 I HA 0.485 4.654 4.170 -0.001 0.000 0.291 239 I C -0.424 175.688 176.117 -0.009 0.000 1.006 239 I CA -0.822 60.473 61.300 -0.008 0.000 1.265 239 I CB 1.316 39.312 38.000 -0.006 0.000 1.387 239 I HN 0.295 nan 8.210 nan 0.000 0.475 240 A N 5.936 128.753 122.820 -0.004 0.000 2.366 240 A HA 0.188 4.507 4.320 -0.001 0.000 0.249 240 A C 1.176 178.757 177.584 -0.006 0.000 1.084 240 A CA -0.179 51.855 52.037 -0.004 0.000 0.794 240 A CB 0.284 19.284 19.000 -0.001 0.000 1.034 240 A HN 0.917 nan 8.150 nan 0.000 0.491 241 E N 0.449 120.645 120.200 -0.007 0.000 2.086 241 E HA -0.291 4.058 4.350 -0.001 0.000 0.200 241 E C 1.061 177.658 176.600 -0.006 0.000 1.012 241 E CA 2.175 58.569 56.400 -0.009 0.000 0.812 241 E CB -0.217 29.477 29.700 -0.009 0.000 0.743 241 E HN 0.864 nan 8.360 nan 0.000 0.453 242 D N -0.593 119.805 120.400 -0.002 0.000 2.339 242 D HA -0.251 4.388 4.640 -0.001 0.000 0.189 242 D C 1.777 178.079 176.300 0.004 0.000 1.022 242 D CA 1.701 55.702 54.000 0.001 0.000 0.884 242 D CB -0.022 40.780 40.800 0.004 0.000 0.916 242 D HN 0.144 nan 8.370 nan 0.000 0.453 243 R N -0.740 119.762 120.500 0.004 0.000 2.282 243 R HA 0.201 4.540 4.340 -0.001 0.000 0.195 243 R C 1.972 178.275 176.300 0.005 0.000 0.909 243 R CA -0.174 55.932 56.100 0.009 0.000 1.039 243 R CB -0.516 29.791 30.300 0.013 0.000 1.015 243 R HN 0.198 nan 8.270 nan 0.000 0.513 244 L N 1.643 122.862 121.223 -0.006 0.000 1.976 244 L HA -0.244 4.095 4.340 -0.001 0.000 0.223 244 L C 2.248 179.107 176.870 -0.019 0.000 1.081 244 L CA 2.496 57.325 54.840 -0.017 0.000 0.784 244 L CB -0.737 41.307 42.059 -0.025 0.000 0.896 244 L HN 0.216 nan 8.230 nan 0.000 0.438 245 A N -0.868 121.943 122.820 -0.014 0.000 1.898 245 A HA 0.008 4.327 4.320 -0.001 0.000 0.214 245 A C -0.108 177.478 177.584 0.003 0.000 1.183 245 A CA 1.207 53.236 52.037 -0.014 0.000 0.622 245 A CB -1.941 17.050 19.000 -0.013 0.000 0.824 245 A HN 0.481 nan 8.150 nan 0.000 0.444 246 P HA -0.157 nan 4.420 nan 0.000 0.216 246 P C 1.506 178.833 177.300 0.044 0.000 1.150 246 P CA 0.998 64.118 63.100 0.033 0.000 0.837 246 P CB -0.216 31.506 31.700 0.035 0.000 0.786 247 I N -0.539 120.049 120.570 0.031 0.000 2.179 247 I HA -0.236 3.934 4.170 -0.001 0.000 0.242 247 I C 2.748 178.880 176.117 0.026 0.000 1.088 247 I CA 1.490 62.812 61.300 0.036 0.000 1.357 247 I CB -0.543 37.471 38.000 0.024 0.000 1.051 247 I HN -0.121 nan 8.210 nan 0.000 0.409 248 R N 0.650 121.144 120.500 -0.010 0.000 2.094 248 R HA -0.243 4.096 4.340 -0.001 0.000 0.239 248 R C 2.305 178.621 176.300 0.026 0.000 1.137 248 R CA 1.903 57.982 56.100 -0.034 0.000 0.943 248 R CB -0.420 29.836 30.300 -0.073 0.000 0.850 248 R HN 0.380 nan 8.270 nan 0.000 0.433 249 E N -0.006 120.220 120.200 0.043 0.000 2.070 249 E HA -0.255 4.094 4.350 -0.001 0.000 0.197 249 E C 1.978 178.654 176.600 0.127 0.000 1.004 249 E CA 1.674 58.120 56.400 0.076 0.000 0.805 249 E CB -0.082 29.657 29.700 0.066 0.000 0.744 249 E HN 0.231 nan 8.360 nan 0.000 0.451 250 S N -0.116 115.669 115.700 0.143 0.000 2.399 250 S HA -0.095 4.374 4.470 -0.001 0.000 0.231 250 S C 1.828 176.566 174.600 0.230 0.000 1.022 250 S CA 0.829 59.170 58.200 0.235 0.000 0.983 250 S CB -0.087 63.233 63.200 0.199 0.000 0.803 250 S HN 0.273 nan 8.310 nan 0.000 0.480 251 L N 0.557 121.869 121.223 0.149 0.000 2.592 251 L HA 0.303 4.642 4.340 -0.001 0.000 0.227 251 L C 0.798 177.757 176.870 0.149 0.000 1.127 251 L CA 0.139 55.062 54.840 0.138 0.000 0.884 251 L CB -0.358 41.714 42.059 0.021 0.000 1.065 251 L HN 0.314 nan 8.230 nan 0.000 0.457 252 Q N -0.283 119.613 119.800 0.160 0.000 2.487 252 Q HA -0.223 4.116 4.340 -0.001 0.000 0.279 252 Q C -0.257 175.869 176.000 0.209 0.000 1.228 252 Q CA 0.789 56.690 55.803 0.164 0.000 0.873 252 Q CB -1.593 27.232 28.738 0.145 0.000 1.260 252 Q HN 0.516 nan 8.270 nan 0.000 0.471 253 F N -1.582 118.341 119.950 -0.044 0.000 3.164 253 F HA 0.415 4.941 4.527 -0.001 0.000 0.375 253 F C 1.013 176.761 175.800 -0.086 0.000 1.257 253 F CA -0.412 57.531 58.000 -0.094 0.000 1.171 253 F CB 0.823 39.670 39.000 -0.255 0.000 1.588 253 F HN 0.057 nan 8.300 nan 0.000 0.604 254 G N 1.990 110.796 108.800 0.010 0.000 2.484 254 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.218 254 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.218 254 G C 0.350 175.077 174.900 -0.288 0.000 1.130 254 G CA 0.613 45.644 45.100 -0.114 0.000 0.784 254 G HN 0.600 nan 8.290 nan 0.000 0.543 255 D N 0.252 120.316 120.400 -0.561 0.000 2.463 255 D HA 0.442 5.081 4.640 -0.001 0.000 0.224 255 D C 1.017 176.629 176.300 -1.147 0.000 1.174 255 D CA -0.172 53.439 54.000 -0.648 0.000 0.829 255 D CB 0.623 41.219 40.800 -0.340 0.000 0.993 255 D HN 0.287 nan 8.370 nan 0.000 0.497 256 A N 1.649 123.607 122.820 -1.437 0.000 2.561 256 A HA 0.091 4.410 4.320 -0.001 0.000 0.251 256 A C -1.098 176.261 177.584 -0.376 0.000 1.062 256 A CA -0.656 50.803 52.037 -0.964 0.000 0.761 256 A CB 0.415 19.084 19.000 -0.552 0.000 0.986 256 A HN 0.081 nan 8.150 nan 0.000 0.510 257 P HA -0.102 nan 4.420 nan 0.000 0.216 257 P C 0.609 177.890 177.300 -0.031 0.000 1.153 257 P CA 0.684 63.752 63.100 -0.053 0.000 0.844 257 P CB -0.198 31.525 31.700 0.038 0.000 0.787 258 L N -2.903 118.334 121.223 0.024 0.000 3.843 258 L HA -0.195 4.144 4.340 -0.001 0.000 0.411 258 L C -0.161 176.697 176.870 -0.021 0.000 1.205 258 L CA 0.038 54.882 54.840 0.007 0.000 0.945 258 L CB -2.380 39.668 42.059 -0.018 0.000 1.929 258 L HN 0.063 nan 8.230 nan 0.000 0.934 259 L N -0.249 120.959 121.223 -0.026 0.000 2.343 259 L HA 0.578 4.917 4.340 -0.001 0.000 0.275 259 L C -1.880 174.933 176.870 -0.095 0.000 1.056 259 L CA -2.049 52.761 54.840 -0.049 0.000 0.804 259 L CB 0.784 42.821 42.059 -0.037 0.000 1.203 259 L HN -0.233 nan 8.230 nan 0.000 0.440 260 P HA 0.064 nan 4.420 nan 0.000 0.268 260 P C -0.455 176.667 177.300 -0.296 0.000 1.205 260 P CA -0.265 62.722 63.100 -0.189 0.000 0.771 260 P CB 0.366 31.974 31.700 -0.153 0.000 0.858 261 L N 4.913 125.829 121.223 -0.512 0.000 2.615 261 L HA -0.027 4.312 4.340 -0.001 0.000 0.284 261 L C -1.274 175.146 176.870 -0.750 0.000 1.237 261 L CA -0.962 53.347 54.840 -0.885 0.000 0.905 261 L CB -0.620 40.451 42.059 -1.647 0.000 1.149 261 L HN 0.301 nan 8.230 nan 0.000 0.499 262 P HA 0.090 nan 4.420 nan 0.000 0.264 262 P C -1.088 176.240 177.300 0.047 0.000 1.537 262 P CA 0.250 63.245 63.100 -0.176 0.000 1.189 262 P CB -0.238 31.468 31.700 0.011 0.000 1.687 263 F N 2.167 122.075 119.950 -0.070 0.000 2.539 263 F HA 0.448 4.975 4.527 -0.001 0.000 0.318 263 F C 1.241 177.034 175.800 -0.012 0.000 1.135 263 F CA -1.402 56.571 58.000 -0.045 0.000 0.915 263 F CB 1.704 40.653 39.000 -0.085 0.000 1.176 263 F HN 0.036 nan 8.300 nan 0.000 0.440 264 R N 1.064 121.683 120.500 0.198 0.000 2.615 264 R HA 0.334 4.673 4.340 -0.001 0.000 0.178 264 R C -0.217 176.132 176.300 0.082 0.000 0.958 264 R CA -0.980 55.188 56.100 0.114 0.000 1.275 264 R CB 0.257 30.614 30.300 0.095 0.000 1.207 264 R HN 0.387 nan 8.270 nan 0.000 0.535 265 K N 2.759 123.192 120.400 0.055 0.000 2.319 265 K HA 0.012 4.331 4.320 -0.001 0.000 0.277 265 K C 0.130 176.747 176.600 0.030 0.000 1.111 265 K CA 0.378 56.688 56.287 0.037 0.000 1.093 265 K CB -0.459 32.057 32.500 0.026 0.000 0.910 265 K HN 0.410 nan 8.250 nan 0.000 0.452 266 I N 0.290 120.879 120.570 0.032 0.000 2.325 266 I HA 0.201 4.370 4.170 -0.001 0.000 0.285 266 I C -0.532 175.592 176.117 0.012 0.000 1.128 266 I CA -0.631 60.682 61.300 0.022 0.000 1.261 266 I CB 0.099 38.124 38.000 0.042 0.000 1.529 266 I HN 0.352 nan 8.210 nan 0.000 0.557 267 E N 3.733 123.936 120.200 0.005 0.000 2.316 267 E HA 0.498 4.848 4.350 -0.001 0.000 0.275 267 E C 0.142 176.740 176.600 -0.004 0.000 1.029 267 E CA -0.488 55.913 56.400 0.002 0.000 0.871 267 E CB 1.593 31.294 29.700 0.001 0.000 1.022 267 E HN 0.759 nan 8.360 nan 0.000 0.418 268 A N 4.182 127.000 122.820 -0.003 0.000 2.354 268 A HA 0.304 4.623 4.320 -0.001 0.000 0.269 268 A C 0.120 177.699 177.584 -0.008 0.000 1.109 268 A CA -0.306 51.727 52.037 -0.007 0.000 0.800 268 A CB 0.603 19.601 19.000 -0.005 0.000 1.045 268 A HN 0.598 nan 8.150 nan 0.000 0.489 269 R N 1.763 122.256 120.500 -0.012 0.000 2.607 269 R HA 0.365 4.704 4.340 -0.001 0.000 0.261 269 R C -1.368 174.926 176.300 -0.011 0.000 1.051 269 R CA -1.799 54.294 56.100 -0.012 0.000 1.110 269 R CB 0.690 30.981 30.300 -0.015 0.000 1.158 269 R HN 0.529 nan 8.270 nan 0.000 0.543 270 P HA -0.190 nan 4.420 nan 0.000 0.214 270 P C 0.220 177.513 177.300 -0.011 0.000 1.163 270 P CA 1.408 64.502 63.100 -0.009 0.000 0.889 270 P CB 0.078 31.773 31.700 -0.009 0.000 0.790 271 D N -0.859 119.534 120.400 -0.013 0.000 2.322 271 D HA -0.054 4.586 4.640 -0.001 0.000 0.210 271 D C 1.324 177.614 176.300 -0.017 0.000 0.983 271 D CA 1.829 55.820 54.000 -0.015 0.000 0.902 271 D CB -0.760 40.029 40.800 -0.018 0.000 0.905 271 D HN 0.357 nan 8.370 nan 0.000 0.483 272 G N 0.256 109.046 108.800 -0.016 0.000 2.270 272 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.224 272 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.224 272 G C 0.281 175.167 174.900 -0.023 0.000 1.079 272 G CA 0.426 45.516 45.100 -0.017 0.000 0.807 272 G HN 0.511 nan 8.290 nan 0.000 0.492 273 S N -1.052 114.634 115.700 -0.024 0.000 2.768 273 S HA 0.940 5.409 4.470 -0.001 0.000 0.300 273 S C 0.091 174.673 174.600 -0.030 0.000 1.122 273 S CA 0.207 58.389 58.200 -0.030 0.000 0.995 273 S CB 2.510 65.693 63.200 -0.028 0.000 1.195 273 S HN 1.352 nan 8.310 nan 0.000 0.547 274 S N -0.248 115.430 115.700 -0.037 0.000 2.537 274 S HA 0.648 5.118 4.470 -0.001 0.000 0.271 274 S C -1.083 173.492 174.600 -0.042 0.000 1.148 274 S CA -0.798 57.379 58.200 -0.038 0.000 0.868 274 S CB 1.558 64.730 63.200 -0.047 0.000 1.115 274 S HN 0.966 nan 8.310 nan 0.000 0.461 275 T N 1.944 116.478 114.554 -0.033 0.000 2.841 275 T HA 0.823 5.173 4.350 -0.001 0.000 0.283 275 T C -1.024 173.659 174.700 -0.029 0.000 1.000 275 T CA -0.553 61.531 62.100 -0.027 0.000 0.977 275 T CB 0.130 68.989 68.868 -0.015 0.000 0.979 275 T HN 0.675 nan 8.240 nan 0.000 0.446 276 L N 1.811 123.017 121.223 -0.028 0.000 2.357 276 L HA 0.844 5.184 4.340 -0.001 0.000 0.244 276 L C -0.933 175.975 176.870 0.064 0.000 1.115 276 L CA -1.159 53.674 54.840 -0.012 0.000 0.919 276 L CB 1.361 43.346 42.059 -0.124 0.000 1.532 276 L HN 0.389 nan 8.230 nan 0.000 0.416 277 D N -0.358 120.108 120.400 0.109 0.000 2.414 277 D HA 0.855 5.495 4.640 -0.001 0.000 0.241 277 D C -0.852 175.620 176.300 0.287 0.000 1.008 277 D CA -0.201 53.912 54.000 0.189 0.000 1.001 277 D CB 2.339 43.213 40.800 0.124 0.000 1.277 277 D HN 0.943 nan 8.370 nan 0.000 0.538 278 A N 0.186 123.236 122.820 0.383 0.000 2.549 278 A HA 0.495 4.814 4.320 -0.001 0.000 0.291 278 A C -1.975 175.859 177.584 0.417 0.000 1.034 278 A CA -0.601 51.683 52.037 0.411 0.000 0.655 278 A CB 0.504 19.754 19.000 0.416 0.000 1.299 278 A HN 0.311 nan 8.150 nan 0.000 0.427 279 L N -0.590 120.843 121.223 0.350 0.000 2.216 279 L HA 1.049 5.389 4.340 -0.001 0.000 0.260 279 L C -0.284 176.711 176.870 0.209 0.000 1.036 279 L CA -1.094 53.902 54.840 0.260 0.000 0.914 279 L CB 0.453 42.616 42.059 0.173 0.000 1.501 279 L HN 1.315 nan 8.230 nan 0.000 0.485 280 L N -4.382 116.903 121.223 0.102 0.000 2.992 280 L HA 0.549 4.889 4.340 -0.001 0.000 0.252 280 L C -2.932 173.927 176.870 -0.019 0.000 0.983 280 L CA -1.637 53.194 54.840 -0.016 0.000 1.005 280 L CB 1.004 43.030 42.059 -0.055 0.000 1.506 280 L HN 0.288 nan 8.230 nan 0.000 0.414 281 P HA 0.070 nan 4.420 nan 0.000 0.258 281 P C 0.151 177.440 177.300 -0.017 0.000 1.172 281 P CA 0.663 63.737 63.100 -0.043 0.000 0.762 281 P CB 0.678 32.336 31.700 -0.070 0.000 0.764 282 G N 3.490 112.289 108.800 -0.002 0.000 2.624 282 G HA2 0.028 3.988 3.960 -0.001 0.000 0.217 282 G HA3 0.028 3.988 3.960 -0.001 0.000 0.217 282 G C 0.799 175.714 174.900 0.025 0.000 1.506 282 G CA 0.521 45.629 45.100 0.012 0.000 1.072 282 G HN 0.509 nan 8.290 nan 0.000 0.568 283 D N -0.262 120.155 120.400 0.028 0.000 2.164 283 D HA -0.255 4.384 4.640 -0.001 0.000 0.595 283 D C 1.365 177.691 176.300 0.044 0.000 0.823 283 D CA 2.384 56.405 54.000 0.034 0.000 1.672 283 D CB -1.104 39.712 40.800 0.026 0.000 0.508 283 D HN 0.428 nan 8.370 nan 0.000 0.376 284 S N -2.141 113.598 115.700 0.066 0.000 2.713 284 S HA 0.555 5.024 4.470 -0.001 0.000 0.277 284 S C -0.355 174.296 174.600 0.085 0.000 1.168 284 S CA 0.082 58.330 58.200 0.079 0.000 0.994 284 S CB 1.229 64.459 63.200 0.051 0.000 1.054 284 S HN 0.612 nan 8.310 nan 0.000 0.555 285 T N 0.145 114.744 114.554 0.075 0.000 2.909 285 T HA 0.741 5.090 4.350 -0.001 0.000 0.299 285 T C -1.550 173.182 174.700 0.053 0.000 1.073 285 T CA 0.072 62.227 62.100 0.091 0.000 0.999 285 T CB 1.187 70.098 68.868 0.072 0.000 1.098 285 T HN 1.129 nan 8.240 nan 0.000 0.477 286 A N 1.730 124.585 122.820 0.058 0.000 2.590 286 A HA 0.828 5.148 4.320 -0.001 0.000 0.294 286 A C -0.666 176.810 177.584 -0.180 0.000 1.046 286 A CA -0.310 51.656 52.037 -0.118 0.000 0.684 286 A CB 0.635 19.473 19.000 -0.271 0.000 1.279 286 A HN 1.342 nan 8.150 nan 0.000 0.415 287 A N 0.266 122.920 122.820 -0.277 0.000 2.304 287 A HA 0.868 5.188 4.320 -0.001 0.000 0.271 287 A C -0.903 176.381 177.584 -0.500 0.000 1.091 287 A CA 0.081 51.989 52.037 -0.216 0.000 0.812 287 A CB 0.051 18.975 19.000 -0.128 0.000 1.056 287 A HN 1.288 nan 8.150 nan 0.000 0.489 288 F N -0.206 119.718 119.950 -0.043 0.000 2.622 288 F HA 0.317 4.843 4.527 -0.002 0.000 0.318 288 F C -0.470 175.270 175.800 -0.099 0.000 1.135 288 F CA -0.519 57.440 58.000 -0.068 0.000 1.015 288 F CB 1.820 40.764 39.000 -0.092 0.000 1.275 288 F HN 0.460 nan 8.300 nan 0.000 0.457 289 L N 5.221 126.521 121.223 0.129 0.000 2.264 289 L HA 0.515 4.855 4.340 -0.001 0.000 0.289 289 L C -0.396 176.464 176.870 -0.017 0.000 1.044 289 L CA -0.389 54.466 54.840 0.026 0.000 0.807 289 L CB 0.981 43.044 42.059 0.008 0.000 1.192 289 L HN 0.702 nan 8.230 nan 0.000 0.425 290 R N 5.822 126.273 120.500 -0.082 0.000 2.295 290 R HA 0.553 4.892 4.340 -0.001 0.000 0.324 290 R C -1.552 174.679 176.300 -0.115 0.000 0.968 290 R CA -0.374 55.641 56.100 -0.142 0.000 0.837 290 R CB 1.412 31.578 30.300 -0.224 0.000 1.133 290 R HN 0.494 nan 8.270 nan 0.000 0.450 291 V N 0.790 120.627 119.914 -0.127 0.000 2.680 291 V HA 0.642 4.761 4.120 -0.001 0.000 0.309 291 V C -0.727 175.282 176.094 -0.143 0.000 1.052 291 V CA -0.867 61.366 62.300 -0.111 0.000 0.908 291 V CB 2.028 33.797 31.823 -0.090 0.000 1.001 291 V HN 0.798 nan 8.190 nan 0.000 0.431 292 E N 1.750 121.880 120.200 -0.116 0.000 2.212 292 E HA 0.699 5.048 4.350 -0.001 0.000 0.268 292 E C -0.834 175.706 176.600 -0.099 0.000 0.902 292 E CA -0.639 55.686 56.400 -0.125 0.000 0.779 292 E CB 2.270 31.916 29.700 -0.090 0.000 1.172 292 E HN 0.861 nan 8.360 nan 0.000 0.409 293 T N 1.848 116.338 114.554 -0.107 0.000 2.956 293 T HA 0.389 4.739 4.350 -0.001 0.000 0.312 293 T C -1.262 173.408 174.700 -0.049 0.000 1.151 293 T CA -0.781 61.275 62.100 -0.073 0.000 1.024 293 T CB 0.951 69.770 68.868 -0.082 0.000 1.140 293 T HN 0.249 nan 8.240 nan 0.000 0.473 294 M N 3.839 123.428 119.600 -0.019 0.000 2.185 294 M HA 0.384 4.863 4.480 -0.001 0.000 0.357 294 M C -0.355 175.963 176.300 0.029 0.000 1.260 294 M CA -0.490 54.818 55.300 0.013 0.000 1.124 294 M CB 0.810 33.417 32.600 0.013 0.000 1.600 294 M HN 0.350 nan 8.290 nan 0.000 0.467 295 V N 8.315 128.273 119.914 0.075 0.000 2.415 295 V HA 0.192 4.312 4.120 -0.001 0.000 0.267 295 V C -2.019 174.103 176.094 0.046 0.000 1.042 295 V CA -1.496 60.862 62.300 0.097 0.000 1.000 295 V CB -0.151 31.804 31.823 0.219 0.000 1.015 295 V HN 0.702 nan 8.190 nan 0.000 0.478 296 P HA 0.067 nan 4.420 nan 0.000 0.266 296 P C 0.602 177.890 177.300 -0.021 0.000 1.195 296 P CA 0.624 63.727 63.100 0.005 0.000 0.768 296 P CB 0.438 32.145 31.700 0.011 0.000 0.838 297 S N -0.077 115.598 115.700 -0.042 0.000 3.641 297 S HA -0.152 4.317 4.470 -0.001 0.000 0.346 297 S C 0.150 174.659 174.600 -0.152 0.000 1.074 297 S CA 1.041 59.198 58.200 -0.072 0.000 1.026 297 S CB -2.900 60.270 63.200 -0.050 0.000 0.908 297 S HN 0.898 nan 8.310 nan 0.000 0.479 298 T N -2.376 112.062 114.554 -0.193 0.000 2.754 298 T HA 0.667 5.016 4.350 -0.001 0.000 0.296 298 T C -0.157 174.403 174.700 -0.233 0.000 1.205 298 T CA -0.548 61.312 62.100 -0.400 0.000 1.009 298 T CB 0.786 69.229 68.868 -0.709 0.000 1.368 298 T HN 0.125 nan 8.240 nan 0.000 0.509 299 N N -0.414 118.136 118.700 -0.250 0.000 2.279 299 N HA 0.243 4.983 4.740 -0.001 0.000 0.226 299 N C -0.925 174.696 175.510 0.185 0.000 1.126 299 N CA -0.500 52.544 53.050 -0.011 0.000 0.846 299 N CB 0.228 38.732 38.487 0.028 0.000 1.050 299 N HN 0.394 nan 8.380 nan 0.000 0.502 300 W N 1.052 122.349 121.300 -0.005 0.000 2.448 300 W HA 0.486 5.145 4.660 -0.002 0.000 0.339 300 W C 0.658 177.157 176.519 -0.033 0.000 1.124 300 W CA -1.113 56.216 57.345 -0.027 0.000 1.262 300 W CB 0.407 29.842 29.460 -0.041 0.000 1.251 300 W HN -0.161 nan 8.180 nan 0.000 0.597 301 R N 2.241 122.843 120.500 0.171 0.000 2.670 301 R HA 0.698 5.037 4.340 -0.001 0.000 0.289 301 R C -1.569 174.711 176.300 -0.034 0.000 0.965 301 R CA -0.811 55.319 56.100 0.050 0.000 0.899 301 R CB 1.862 32.175 30.300 0.021 0.000 1.173 301 R HN 0.670 nan 8.270 nan 0.000 0.456 302 L N 2.460 123.622 121.223 -0.102 0.000 2.346 302 L HA 0.556 4.895 4.340 -0.001 0.000 0.274 302 L C -1.235 175.423 176.870 -0.354 0.000 1.007 302 L CA -0.415 54.280 54.840 -0.241 0.000 0.818 302 L CB 1.912 43.836 42.059 -0.226 0.000 1.284 302 L HN 0.740 nan 8.230 nan 0.000 0.424 303 E N 3.872 123.709 120.200 -0.604 0.000 2.272 303 E HA 0.367 4.716 4.350 -0.001 0.000 0.269 303 E C -1.667 174.545 176.600 -0.647 0.000 0.877 303 E CA -0.651 55.368 56.400 -0.635 0.000 0.755 303 E CB 2.625 31.852 29.700 -0.788 0.000 1.192 303 E HN 0.494 nan 8.360 nan 0.000 0.422 304 Q N 2.918 122.480 119.800 -0.397 0.000 2.387 304 Q HA 0.535 4.874 4.340 -0.001 0.000 0.273 304 Q C -1.479 174.401 176.000 -0.200 0.000 1.089 304 Q CA -0.790 54.837 55.803 -0.294 0.000 0.824 304 Q CB 1.535 30.120 28.738 -0.255 0.000 1.367 304 Q HN 0.497 nan 8.270 nan 0.000 0.443 305 L N 1.635 122.776 121.223 -0.136 0.000 2.341 305 L HA 0.523 4.862 4.340 -0.001 0.000 0.278 305 L C -0.714 176.215 176.870 0.098 0.000 1.005 305 L CA -0.641 54.146 54.840 -0.088 0.000 0.818 305 L CB 2.170 44.009 42.059 -0.367 0.000 1.259 305 L HN 0.546 nan 8.230 nan 0.000 0.418 306 S N 3.424 119.254 115.700 0.217 0.000 2.640 306 S HA 0.398 4.867 4.470 -0.001 0.000 0.320 306 S C -2.464 172.272 174.600 0.226 0.000 1.097 306 S CA -1.202 57.113 58.200 0.191 0.000 1.092 306 S CB 1.698 64.938 63.200 0.065 0.000 0.988 306 S HN 0.324 nan 8.310 nan 0.000 0.470 307 P HA -0.012 nan 4.420 nan 0.000 0.261 307 P C -0.392 176.815 177.300 -0.155 0.000 1.165 307 P CA -0.028 62.972 63.100 -0.166 0.000 0.759 307 P CB 0.337 31.992 31.700 -0.074 0.000 0.772 308 L N 0.000 121.071 121.223 -0.253 0.000 2.949 308 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 308 L CA 0.000 54.755 54.840 -0.141 0.000 0.813 308 L CB 0.000 41.982 42.059 -0.129 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502