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 2dt9_1_A DATA FIRST_RESID 5 DATA SEQUENCE KAVTGVALDL DHAQIGLIGI PDQPGIAAKV FQALAERGIA VDMIIQGVPG DATA SEQUENCE HDPSRQQMAF TVKKDFAQEA LEALEPVLAE IGGEAILRPD IAKVSIVGVG DATA SEQUENCE LASTPEVPAK MFQAVASTGA NIEMIATSEV RISVIIPAEY AEAALRAVHQ DATA SEQUENCE AFE 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.582 176.600 -0.030 0.000 0.988 5 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 5 K CB 0.000 32.513 32.500 0.022 0.000 1.064 6 A N 0.657 123.453 122.820 -0.041 0.000 1.929 6 A HA 0.358 4.676 4.320 -0.003 0.000 0.216 6 A C 1.030 178.531 177.584 -0.138 0.000 1.176 6 A CA 1.839 53.829 52.037 -0.078 0.000 0.628 6 A CB -0.195 18.759 19.000 -0.076 0.000 0.816 6 A HN 0.863 nan 8.150 nan 0.000 0.444 7 V N 1.141 120.935 119.914 -0.200 0.000 2.389 7 V HA 0.190 4.309 4.120 -0.003 0.000 0.264 7 V C 1.517 177.505 176.094 -0.177 0.000 1.049 7 V CA 0.712 62.834 62.300 -0.297 0.000 0.932 7 V CB 0.627 32.078 31.823 -0.620 0.000 1.011 7 V HN 0.545 nan 8.190 nan 0.000 0.475 8 T N 2.782 117.250 114.554 -0.143 0.000 3.065 8 T HA 0.360 4.708 4.350 -0.003 0.000 0.252 8 T C 0.645 175.290 174.700 -0.090 0.000 1.099 8 T CA 0.780 62.824 62.100 -0.094 0.000 1.063 8 T CB -0.089 68.738 68.868 -0.068 0.000 0.948 8 T HN 0.937 nan 8.240 nan 0.000 0.506 9 G N -0.249 108.480 108.800 -0.118 0.000 2.523 9 G HA2 0.520 4.478 3.960 -0.003 0.000 0.291 9 G HA3 0.520 4.478 3.960 -0.003 0.000 0.291 9 G C -2.097 172.745 174.900 -0.096 0.000 1.450 9 G CA -0.421 44.623 45.100 -0.093 0.000 0.790 9 G HN 0.255 nan 8.290 nan 0.000 0.496 10 V N -0.367 119.521 119.914 -0.043 0.000 2.789 10 V HA 0.928 5.047 4.120 -0.003 0.000 0.311 10 V C 0.238 176.361 176.094 0.049 0.000 1.073 10 V CA -0.202 62.101 62.300 0.005 0.000 0.921 10 V CB 1.380 33.235 31.823 0.053 0.000 1.009 10 V HN 1.771 nan 8.190 nan 0.000 0.426 11 A N 3.344 126.192 122.820 0.047 0.000 2.556 11 A HA 0.985 5.304 4.320 -0.003 0.000 0.294 11 A C -1.790 175.831 177.584 0.061 0.000 1.091 11 A CA -0.599 51.470 52.037 0.053 0.000 0.704 11 A CB 1.986 21.007 19.000 0.035 0.000 1.300 11 A HN 1.057 nan 8.150 nan 0.000 0.406 12 L N 1.008 122.269 121.223 0.064 0.000 2.410 12 L HA 0.733 5.071 4.340 -0.003 0.000 0.270 12 L C -1.439 175.473 176.870 0.070 0.000 0.983 12 L CA -0.139 54.742 54.840 0.068 0.000 0.822 12 L CB 2.007 44.107 42.059 0.069 0.000 1.285 12 L HN 0.730 nan 8.230 nan 0.000 0.409 13 D N 4.745 125.193 120.400 0.080 0.000 2.629 13 D HA 0.367 5.005 4.640 -0.003 0.000 0.250 13 D C -0.478 175.893 176.300 0.117 0.000 1.126 13 D CA -0.226 53.839 54.000 0.108 0.000 0.852 13 D CB 1.860 42.739 40.800 0.132 0.000 1.335 13 D HN 0.731 nan 8.370 nan 0.000 0.518 14 L N 2.490 123.777 121.223 0.106 0.000 3.184 14 L HA 0.211 4.549 4.340 -0.003 0.000 0.283 14 L C 0.581 177.491 176.870 0.067 0.000 1.218 14 L CA -0.150 54.741 54.840 0.086 0.000 1.028 14 L CB 0.725 42.819 42.059 0.057 0.000 1.400 14 L HN 0.198 nan 8.230 nan 0.000 0.591 15 D N -0.970 119.469 120.400 0.066 0.000 2.339 15 D HA 0.088 4.726 4.640 -0.003 0.000 0.217 15 D C 0.253 176.392 176.300 -0.269 0.000 1.050 15 D CA 0.498 54.441 54.000 -0.095 0.000 0.856 15 D CB 0.233 40.932 40.800 -0.169 0.000 0.922 15 D HN 0.329 nan 8.370 nan 0.000 0.518 16 H N -0.474 118.624 119.070 0.046 0.000 2.771 16 H HA 0.723 5.278 4.556 -0.002 0.000 0.367 16 H C -0.376 174.975 175.328 0.039 0.000 1.172 16 H CA -0.879 55.199 56.048 0.050 0.000 1.186 16 H CB 1.690 31.480 29.762 0.047 0.000 1.790 16 H HN -0.100 nan 8.280 nan 0.000 0.556 17 A N 0.805 123.723 122.820 0.163 0.000 2.354 17 A HA 0.506 4.824 4.320 -0.003 0.000 0.321 17 A C -0.965 176.642 177.584 0.037 0.000 1.125 17 A CA -0.786 51.296 52.037 0.076 0.000 0.799 17 A CB 1.505 20.535 19.000 0.051 0.000 1.293 17 A HN 0.669 nan 8.150 nan 0.000 0.452 18 Q N 1.077 120.861 119.800 -0.027 0.000 2.316 18 Q HA 0.676 5.014 4.340 -0.003 0.000 0.264 18 Q C -1.744 174.130 176.000 -0.209 0.000 0.987 18 Q CA -0.379 55.360 55.803 -0.108 0.000 0.852 18 Q CB 1.025 29.723 28.738 -0.068 0.000 1.287 18 Q HN 0.671 nan 8.270 nan 0.000 0.448 19 I N 3.058 123.364 120.570 -0.439 0.000 2.418 19 I HA 0.476 4.645 4.170 -0.003 0.000 0.287 19 I C 0.086 175.924 176.117 -0.465 0.000 1.008 19 I CA -0.819 60.169 61.300 -0.520 0.000 1.104 19 I CB 2.036 39.539 38.000 -0.828 0.000 1.264 19 I HN 0.723 nan 8.210 nan 0.000 0.438 20 G N 6.397 115.062 108.800 -0.224 0.000 2.388 20 G HA2 0.672 4.631 3.960 -0.003 0.000 0.330 20 G HA3 0.672 4.631 3.960 -0.003 0.000 0.330 20 G C -1.218 173.647 174.900 -0.057 0.000 1.142 20 G CA -0.400 44.631 45.100 -0.115 0.000 0.908 20 G HN 0.274 nan 8.290 nan 0.000 0.473 21 L N 3.298 124.522 121.223 0.003 0.000 2.324 21 L HA 0.398 4.736 4.340 -0.003 0.000 0.274 21 L C -0.390 176.496 176.870 0.027 0.000 1.012 21 L CA -0.935 53.923 54.840 0.030 0.000 0.859 21 L CB 1.225 43.330 42.059 0.077 0.000 1.224 21 L HN 0.297 nan 8.230 nan 0.000 0.429 22 I N 2.592 123.170 120.570 0.013 0.000 2.331 22 I HA 0.446 4.615 4.170 -0.003 0.000 0.292 22 I C 1.311 177.437 176.117 0.014 0.000 0.998 22 I CA -0.546 60.761 61.300 0.013 0.000 1.267 22 I CB 0.686 38.689 38.000 0.005 0.000 1.386 22 I HN 0.765 nan 8.210 nan 0.000 0.476 23 G N 5.929 114.739 108.800 0.016 0.000 2.176 23 G HA2 -0.221 3.738 3.960 -0.003 0.000 0.252 23 G HA3 -0.221 3.738 3.960 -0.003 0.000 0.252 23 G C 0.177 175.085 174.900 0.014 0.000 1.024 23 G CA 0.365 45.472 45.100 0.012 0.000 0.755 23 G HN 0.770 nan 8.290 nan 0.000 0.507 24 I N -2.296 118.287 120.570 0.022 0.000 2.886 24 I HA 0.641 4.809 4.170 -0.003 0.000 0.299 24 I C -2.022 174.108 176.117 0.020 0.000 1.044 24 I CA -2.786 58.528 61.300 0.023 0.000 1.310 24 I CB 0.699 38.719 38.000 0.034 0.000 1.441 24 I HN -0.114 nan 8.210 nan 0.000 0.578 25 P HA 0.063 nan 4.420 nan 0.000 0.271 25 P C -1.028 176.284 177.300 0.020 0.000 1.220 25 P CA 0.123 63.232 63.100 0.015 0.000 0.768 25 P CB 0.366 32.073 31.700 0.012 0.000 0.848 26 D N 3.692 124.102 120.400 0.017 0.000 2.619 26 D HA 0.066 4.704 4.640 -0.003 0.000 0.224 26 D C -0.509 175.800 176.300 0.016 0.000 1.133 26 D CA 0.179 54.191 54.000 0.019 0.000 1.017 26 D CB -0.299 40.511 40.800 0.016 0.000 1.077 26 D HN 0.124 nan 8.370 nan 0.000 0.503 27 Q N 1.401 121.212 119.800 0.019 0.000 2.421 27 Q HA 0.442 4.781 4.340 -0.003 0.000 0.280 27 Q C -2.444 173.567 176.000 0.018 0.000 1.085 27 Q CA -2.012 53.800 55.803 0.015 0.000 0.807 27 Q CB 1.396 30.141 28.738 0.013 0.000 1.405 27 Q HN 0.199 nan 8.270 nan 0.000 0.419 28 P HA 0.117 nan 4.420 nan 0.000 0.266 28 P C 0.647 177.958 177.300 0.018 0.000 1.195 28 P CA 1.157 64.266 63.100 0.015 0.000 0.768 28 P CB 0.359 32.065 31.700 0.011 0.000 0.838 29 G N 2.276 111.090 108.800 0.023 0.000 2.225 29 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.254 29 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.254 29 G C 0.993 175.914 174.900 0.036 0.000 0.988 29 G CA 0.094 45.209 45.100 0.026 0.000 0.625 29 G HN 0.435 nan 8.290 nan 0.000 0.527 30 I N 1.523 122.116 120.570 0.039 0.000 2.202 30 I HA -0.061 4.107 4.170 -0.003 0.000 0.242 30 I C 3.256 179.417 176.117 0.075 0.000 1.091 30 I CA 2.185 63.513 61.300 0.047 0.000 1.368 30 I CB -1.576 36.450 38.000 0.043 0.000 1.058 30 I HN 0.406 nan 8.210 nan 0.000 0.410 31 A N 0.831 123.711 122.820 0.101 0.000 1.933 31 A HA -0.108 4.210 4.320 -0.003 0.000 0.218 31 A C 2.558 180.274 177.584 0.220 0.000 1.175 31 A CA 1.905 54.055 52.037 0.188 0.000 0.628 31 A CB -0.723 18.365 19.000 0.148 0.000 0.814 31 A HN 0.423 nan 8.150 nan 0.000 0.444 32 A N -0.266 122.627 122.820 0.121 0.000 1.902 32 A HA -0.168 4.151 4.320 -0.003 0.000 0.217 32 A C 2.135 179.771 177.584 0.087 0.000 1.181 32 A CA 1.968 54.066 52.037 0.102 0.000 0.623 32 A CB -0.439 18.591 19.000 0.052 0.000 0.818 32 A HN 0.548 nan 8.150 nan 0.000 0.443 33 K N -0.354 120.079 120.400 0.057 0.000 2.026 33 K HA -0.089 4.229 4.320 -0.003 0.000 0.208 33 K C 1.862 178.455 176.600 -0.011 0.000 1.048 33 K CA 1.560 57.861 56.287 0.022 0.000 0.929 33 K CB -0.267 32.242 32.500 0.016 0.000 0.713 33 K HN 0.228 nan 8.250 nan 0.000 0.439 34 V N 0.724 120.623 119.914 -0.024 0.000 2.295 34 V HA -0.230 3.888 4.120 -0.003 0.000 0.246 34 V C 1.977 177.849 176.094 -0.369 0.000 1.049 34 V CA 1.818 64.008 62.300 -0.183 0.000 1.024 34 V CB -0.488 31.208 31.823 -0.213 0.000 0.648 34 V HN 0.257 nan 8.190 nan 0.000 0.447 35 F N -0.871 119.026 119.950 -0.088 0.000 2.456 35 F HA -0.045 4.480 4.527 -0.003 0.000 0.298 35 F C 2.511 178.260 175.800 -0.085 0.000 1.104 35 F CA 0.816 58.742 58.000 -0.123 0.000 1.435 35 F CB -0.260 38.667 39.000 -0.123 0.000 1.078 35 F HN 0.088 nan 8.300 nan 0.000 0.546 36 Q N 0.423 120.251 119.800 0.046 0.000 2.123 36 Q HA -0.068 4.271 4.340 -0.003 0.000 0.199 36 Q C 2.476 178.465 176.000 -0.018 0.000 0.966 36 Q CA 1.333 57.149 55.803 0.022 0.000 0.845 36 Q CB -0.536 28.214 28.738 0.020 0.000 0.907 36 Q HN 0.381 nan 8.270 nan 0.000 0.439 37 A N 0.654 123.441 122.820 -0.055 0.000 1.883 37 A HA -0.162 4.156 4.320 -0.003 0.000 0.217 37 A C 2.243 179.782 177.584 -0.074 0.000 1.186 37 A CA 1.273 53.273 52.037 -0.062 0.000 0.624 37 A CB -0.770 18.183 19.000 -0.078 0.000 0.822 37 A HN 0.378 nan 8.150 nan 0.000 0.444 38 L N -0.906 120.232 121.223 -0.141 0.000 2.046 38 L HA -0.182 4.156 4.340 -0.003 0.000 0.208 38 L C 3.115 179.959 176.870 -0.044 0.000 1.077 38 L CA 1.009 55.771 54.840 -0.131 0.000 0.747 38 L CB -0.633 41.252 42.059 -0.290 0.000 0.896 38 L HN 0.448 nan 8.230 nan 0.000 0.432 39 A N 0.164 122.973 122.820 -0.018 0.000 1.877 39 A HA -0.237 4.082 4.320 -0.003 0.000 0.216 39 A C 2.145 179.734 177.584 0.009 0.000 1.186 39 A CA 1.754 53.796 52.037 0.009 0.000 0.620 39 A CB -0.509 18.505 19.000 0.023 0.000 0.822 39 A HN 0.448 nan 8.150 nan 0.000 0.443 40 E N -1.192 119.010 120.200 0.003 0.000 2.160 40 E HA -0.219 4.129 4.350 -0.003 0.000 0.195 40 E C 2.093 178.701 176.600 0.014 0.000 0.991 40 E CA 1.269 57.673 56.400 0.007 0.000 0.810 40 E CB -0.075 29.626 29.700 0.002 0.000 0.742 40 E HN 0.422 nan 8.360 nan 0.000 0.466 41 R N -0.301 120.208 120.500 0.016 0.000 2.297 41 R HA 0.033 4.371 4.340 -0.003 0.000 0.197 41 R C 0.930 177.264 176.300 0.058 0.000 0.943 41 R CA 0.907 57.027 56.100 0.033 0.000 1.038 41 R CB 0.059 30.380 30.300 0.034 0.000 0.957 41 R HN 0.203 nan 8.270 nan 0.000 0.484 42 G N 0.291 109.119 108.800 0.046 0.000 2.143 42 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.248 42 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.248 42 G C -0.146 174.797 174.900 0.071 0.000 0.991 42 G CA 0.228 45.363 45.100 0.058 0.000 0.689 42 G HN 0.181 nan 8.290 nan 0.000 0.522 43 I N 1.389 121.996 120.570 0.061 0.000 2.396 43 I HA 0.540 4.708 4.170 -0.003 0.000 0.289 43 I C 0.988 177.083 176.117 -0.038 0.000 1.056 43 I CA -0.474 60.856 61.300 0.051 0.000 1.365 43 I CB 0.486 38.534 38.000 0.080 0.000 1.407 43 I HN 0.353 nan 8.210 nan 0.000 0.509 44 A N 7.354 130.095 122.820 -0.132 0.000 2.310 44 A HA 0.684 5.002 4.320 -0.003 0.000 0.299 44 A C -0.010 177.540 177.584 -0.057 0.000 1.147 44 A CA -0.461 51.512 52.037 -0.107 0.000 0.818 44 A CB 1.121 20.027 19.000 -0.157 0.000 1.096 44 A HN 0.618 nan 8.150 nan 0.000 0.495 45 V N -0.110 119.814 119.914 0.016 0.000 3.019 45 V HA 0.621 4.739 4.120 -0.003 0.000 0.317 45 V C 0.315 176.458 176.094 0.082 0.000 1.094 45 V CA -0.076 62.290 62.300 0.111 0.000 1.000 45 V CB 1.812 33.739 31.823 0.173 0.000 1.060 45 V HN 0.896 nan 8.190 nan 0.000 0.443 46 D N 1.607 122.067 120.400 0.100 0.000 2.584 46 D HA 0.211 4.849 4.640 -0.003 0.000 0.254 46 D C 0.736 177.030 176.300 -0.010 0.000 1.085 46 D CA 1.215 55.212 54.000 -0.005 0.000 0.971 46 D CB 0.244 40.923 40.800 -0.202 0.000 1.103 46 D HN 0.805 nan 8.370 nan 0.000 0.453 47 M N -0.093 119.517 119.600 0.017 0.000 2.664 47 M HA 0.545 5.024 4.480 -0.003 0.000 0.314 47 M C -1.191 175.179 176.300 0.116 0.000 1.200 47 M CA -0.892 54.425 55.300 0.028 0.000 0.916 47 M CB 2.821 35.416 32.600 -0.009 0.000 1.717 47 M HN -0.174 nan 8.290 nan 0.000 0.470 48 I N 2.771 123.385 120.570 0.073 0.000 2.499 48 I HA 0.557 4.725 4.170 -0.003 0.000 0.288 48 I C -1.224 174.934 176.117 0.069 0.000 1.048 48 I CA -0.623 60.748 61.300 0.119 0.000 1.062 48 I CB 2.312 40.291 38.000 -0.034 0.000 1.238 48 I HN 0.716 nan 8.210 nan 0.000 0.426 49 I N 5.675 126.309 120.570 0.106 0.000 2.534 49 I HA 0.394 4.562 4.170 -0.003 0.000 0.288 49 I C -0.868 175.292 176.117 0.071 0.000 1.077 49 I CA -0.455 60.882 61.300 0.062 0.000 1.051 49 I CB 2.233 40.258 38.000 0.042 0.000 1.234 49 I HN 0.566 nan 8.210 nan 0.000 0.425 50 Q N 4.474 124.303 119.800 0.047 0.000 2.269 50 Q HA 0.605 4.943 4.340 -0.003 0.000 0.263 50 Q C -0.956 175.060 176.000 0.027 0.000 0.983 50 Q CA -0.465 55.366 55.803 0.047 0.000 0.777 50 Q CB 2.450 31.221 28.738 0.055 0.000 1.273 50 Q HN 0.879 nan 8.270 nan 0.000 0.440 51 G N 1.202 110.015 108.800 0.021 0.000 2.736 51 G HA2 0.574 4.532 3.960 -0.003 0.000 0.229 51 G HA3 0.574 4.532 3.960 -0.003 0.000 0.229 51 G C -0.153 174.755 174.900 0.015 0.000 1.380 51 G CA -0.113 44.995 45.100 0.013 0.000 1.040 51 G HN 0.630 nan 8.290 nan 0.000 0.568 52 V N -0.680 119.241 119.914 0.011 0.000 2.881 52 V HA 0.505 4.624 4.120 -0.003 0.000 0.303 52 V C -1.799 174.305 176.094 0.017 0.000 1.070 52 V CA -1.510 60.798 62.300 0.014 0.000 1.074 52 V CB 0.739 32.569 31.823 0.012 0.000 1.012 52 V HN 0.610 nan 8.190 nan 0.000 0.482 53 P HA 0.361 nan 4.420 nan 0.000 0.274 53 P C 0.306 177.625 177.300 0.032 0.000 1.256 53 P CA 0.129 63.244 63.100 0.025 0.000 0.795 53 P CB 0.912 32.627 31.700 0.024 0.000 1.038 54 G N -1.031 107.793 108.800 0.040 0.000 2.714 54 G HA2 0.022 3.980 3.960 -0.003 0.000 0.197 54 G HA3 0.022 3.980 3.960 -0.003 0.000 0.197 54 G C 1.085 176.050 174.900 0.108 0.000 1.449 54 G CA 0.014 45.150 45.100 0.060 0.000 1.065 54 G HN 0.726 nan 8.290 nan 0.000 0.575 55 H N -0.642 118.427 119.070 -0.001 0.000 2.321 55 H HA -0.144 4.411 4.556 -0.003 0.000 0.295 55 H C 0.030 175.359 175.328 0.001 0.000 1.102 55 H CA 1.325 57.373 56.048 -0.000 0.000 1.266 55 H CB 0.203 29.965 29.762 -0.001 0.000 1.363 55 H HN 0.278 nan 8.280 nan 0.000 0.492 56 D N 0.450 120.847 120.400 -0.004 0.000 2.456 56 D HA 0.056 4.694 4.640 -0.003 0.000 0.219 56 D C -1.577 174.712 176.300 -0.018 0.000 1.126 56 D CA -2.468 51.481 54.000 -0.086 0.000 0.890 56 D CB 1.196 41.931 40.800 -0.107 0.000 1.025 56 D HN 0.265 nan 8.370 nan 0.000 0.511 57 P HA -0.114 nan 4.420 nan 0.000 0.230 57 P C 0.915 178.216 177.300 0.001 0.000 1.158 57 P CA 0.495 63.599 63.100 0.008 0.000 0.769 57 P CB 0.166 31.874 31.700 0.013 0.000 0.807 58 S N -2.068 113.626 115.700 -0.010 0.000 2.561 58 S HA 0.089 4.558 4.470 -0.003 0.000 0.225 58 S C 0.977 175.575 174.600 -0.002 0.000 0.977 58 S CA -0.108 58.088 58.200 -0.007 0.000 0.926 58 S CB -0.339 62.852 63.200 -0.015 0.000 0.769 58 S HN -0.032 nan 8.310 nan 0.000 0.533 59 R N 0.615 121.114 120.500 -0.001 0.000 2.803 59 R HA 0.663 5.001 4.340 -0.003 0.000 0.276 59 R C -0.709 175.600 176.300 0.015 0.000 0.978 59 R CA -0.511 55.593 56.100 0.006 0.000 0.939 59 R CB 1.120 31.421 30.300 0.000 0.000 1.179 59 R HN 0.167 nan 8.270 nan 0.000 0.472 60 Q N 1.116 120.929 119.800 0.021 0.000 2.484 60 Q HA 0.448 4.786 4.340 -0.003 0.000 0.285 60 Q C -1.225 174.795 176.000 0.033 0.000 1.097 60 Q CA -1.039 54.781 55.803 0.028 0.000 0.802 60 Q CB 2.495 31.254 28.738 0.034 0.000 1.444 60 Q HN 0.384 nan 8.270 nan 0.000 0.429 61 Q N 1.087 120.909 119.800 0.036 0.000 2.316 61 Q HA 0.646 4.984 4.340 -0.003 0.000 0.264 61 Q C -0.973 175.061 176.000 0.057 0.000 0.987 61 Q CA 0.058 55.884 55.803 0.038 0.000 0.852 61 Q CB 2.315 31.068 28.738 0.025 0.000 1.287 61 Q HN 0.541 nan 8.270 nan 0.000 0.448 62 M N 1.375 121.022 119.600 0.079 0.000 2.457 62 M HA 0.889 5.368 4.480 -0.003 0.000 0.300 62 M C -1.744 174.642 176.300 0.143 0.000 1.141 62 M CA -0.599 54.779 55.300 0.130 0.000 0.901 62 M CB 1.888 34.593 32.600 0.174 0.000 1.687 62 M HN 0.721 nan 8.290 nan 0.000 0.449 63 A N 3.305 126.229 122.820 0.174 0.000 2.556 63 A HA 0.947 5.265 4.320 -0.003 0.000 0.294 63 A C -1.816 175.931 177.584 0.271 0.000 1.091 63 A CA -0.555 51.553 52.037 0.119 0.000 0.704 63 A CB 1.312 20.321 19.000 0.015 0.000 1.300 63 A HN 0.961 nan 8.150 nan 0.000 0.406 64 F N -1.152 118.856 119.950 0.096 0.000 2.668 64 F HA 0.826 5.351 4.527 -0.003 0.000 0.309 64 F C -0.217 175.629 175.800 0.077 0.000 1.117 64 F CA -0.381 57.688 58.000 0.116 0.000 0.951 64 F CB 1.414 40.546 39.000 0.221 0.000 1.323 64 F HN 0.690 nan 8.300 nan 0.000 0.451 65 T N 0.053 114.746 114.554 0.233 0.000 2.885 65 T HA 0.804 5.152 4.350 -0.003 0.000 0.285 65 T C -1.341 173.541 174.700 0.303 0.000 1.019 65 T CA -0.871 61.311 62.100 0.136 0.000 1.010 65 T CB 1.724 70.611 68.868 0.032 0.000 1.022 65 T HN 1.238 nan 8.240 nan 0.000 0.466 66 V N 1.097 121.198 119.914 0.311 0.000 3.049 66 V HA 0.505 4.623 4.120 -0.003 0.000 0.309 66 V C -0.942 175.327 176.094 0.293 0.000 1.148 66 V CA -1.218 61.286 62.300 0.339 0.000 0.990 66 V CB 2.274 34.303 31.823 0.344 0.000 1.039 66 V HN 1.026 nan 8.190 nan 0.000 0.430 67 K N 3.256 123.746 120.400 0.150 0.000 2.489 67 K HA 0.116 4.434 4.320 -0.003 0.000 0.278 67 K C 0.982 177.656 176.600 0.124 0.000 1.000 67 K CA -0.014 56.244 56.287 -0.049 0.000 1.012 67 K CB 0.585 33.059 32.500 -0.043 0.000 0.903 67 K HN 0.579 nan 8.250 nan 0.000 0.485 68 K N 1.552 121.978 120.400 0.044 0.000 2.127 68 K HA -0.203 4.116 4.320 -0.003 0.000 0.208 68 K C 0.932 177.592 176.600 0.100 0.000 1.047 68 K CA 1.572 57.902 56.287 0.072 0.000 0.927 68 K CB 0.033 32.550 32.500 0.028 0.000 0.716 68 K HN 0.497 nan 8.250 nan 0.000 0.450 69 D N -0.437 120.041 120.400 0.130 0.000 2.378 69 D HA -0.083 4.555 4.640 -0.003 0.000 0.222 69 D C 0.854 177.114 176.300 -0.066 0.000 0.980 69 D CA 0.940 54.956 54.000 0.026 0.000 0.907 69 D CB 0.071 40.856 40.800 -0.025 0.000 0.899 69 D HN 0.175 nan 8.370 nan 0.000 0.527 70 F N -0.039 119.926 119.950 0.025 0.000 2.682 70 F HA 0.334 4.860 4.527 -0.003 0.000 0.308 70 F C 2.066 177.903 175.800 0.063 0.000 1.093 70 F CA -0.450 57.577 58.000 0.045 0.000 1.244 70 F CB -0.049 38.988 39.000 0.061 0.000 1.052 70 F HN -0.149 nan 8.300 nan 0.000 0.573 71 A N 0.169 123.111 122.820 0.203 0.000 1.883 71 A HA -0.287 4.032 4.320 -0.003 0.000 0.217 71 A C 2.219 179.862 177.584 0.098 0.000 1.186 71 A CA 2.132 54.254 52.037 0.141 0.000 0.624 71 A CB -0.834 18.214 19.000 0.081 0.000 0.822 71 A HN 0.435 nan 8.150 nan 0.000 0.444 72 Q N -0.969 118.863 119.800 0.054 0.000 2.061 72 Q HA -0.282 4.056 4.340 -0.003 0.000 0.204 72 Q C 1.991 178.012 176.000 0.036 0.000 0.984 72 Q CA 2.128 57.947 55.803 0.026 0.000 0.846 72 Q CB -0.175 28.560 28.738 -0.006 0.000 0.902 72 Q HN 0.585 nan 8.270 nan 0.000 0.421 73 E N -0.055 120.170 120.200 0.041 0.000 2.106 73 E HA -0.104 4.244 4.350 -0.003 0.000 0.192 73 E C 1.671 178.324 176.600 0.089 0.000 0.984 73 E CA 1.264 57.695 56.400 0.052 0.000 0.806 73 E CB -0.329 29.400 29.700 0.048 0.000 0.750 73 E HN 0.490 nan 8.360 nan 0.000 0.458 74 A N 0.249 123.155 122.820 0.143 0.000 1.877 74 A HA -0.149 4.169 4.320 -0.003 0.000 0.216 74 A C 2.266 179.925 177.584 0.125 0.000 1.186 74 A CA 1.354 53.490 52.037 0.165 0.000 0.620 74 A CB -0.757 18.427 19.000 0.306 0.000 0.822 74 A HN 0.298 nan 8.150 nan 0.000 0.443 75 L N -1.018 120.266 121.223 0.102 0.000 2.083 75 L HA -0.211 4.127 4.340 -0.003 0.000 0.209 75 L C 2.590 179.484 176.870 0.040 0.000 1.083 75 L CA 1.710 56.588 54.840 0.064 0.000 0.752 75 L CB -0.476 41.607 42.059 0.039 0.000 0.899 75 L HN 0.461 nan 8.230 nan 0.000 0.433 76 E N -0.146 120.075 120.200 0.035 0.000 2.106 76 E HA -0.190 4.159 4.350 -0.003 0.000 0.192 76 E C 2.297 178.907 176.600 0.017 0.000 0.984 76 E CA 1.081 57.493 56.400 0.020 0.000 0.806 76 E CB -0.091 29.618 29.700 0.015 0.000 0.750 76 E HN 0.473 nan 8.360 nan 0.000 0.458 77 A N 0.564 123.396 122.820 0.021 0.000 1.933 77 A HA -0.132 4.186 4.320 -0.003 0.000 0.218 77 A C 1.971 179.551 177.584 -0.007 0.000 1.175 77 A CA 0.995 53.035 52.037 0.004 0.000 0.628 77 A CB -0.407 18.591 19.000 -0.003 0.000 0.814 77 A HN 0.201 nan 8.150 nan 0.000 0.444 78 L N -0.705 120.522 121.223 0.005 0.000 2.591 78 L HA 0.005 4.343 4.340 -0.003 0.000 0.228 78 L C 2.192 179.066 176.870 0.006 0.000 1.133 78 L CA 0.605 55.445 54.840 0.001 0.000 0.880 78 L CB -0.296 41.780 42.059 0.028 0.000 1.033 78 L HN 0.603 nan 8.230 nan 0.000 0.450 79 E N 1.643 121.848 120.200 0.008 0.000 2.031 79 E HA -0.191 4.157 4.350 -0.003 0.000 0.193 79 E C -0.520 176.081 176.600 0.002 0.000 0.994 79 E CA 1.398 57.802 56.400 0.006 0.000 0.800 79 E CB -0.452 29.251 29.700 0.006 0.000 0.752 79 E HN 0.294 nan 8.360 nan 0.000 0.447 80 P HA -0.095 nan 4.420 nan 0.000 0.219 80 P C 1.603 178.902 177.300 -0.002 0.000 1.150 80 P CA 0.912 64.011 63.100 -0.001 0.000 0.814 80 P CB 0.063 31.762 31.700 -0.002 0.000 0.787 81 V N 0.188 120.098 119.914 -0.006 0.000 2.261 81 V HA -0.207 3.912 4.120 -0.003 0.000 0.246 81 V C 2.690 178.784 176.094 -0.001 0.000 1.047 81 V CA 1.554 63.850 62.300 -0.007 0.000 1.015 81 V CB -1.287 30.524 31.823 -0.019 0.000 0.642 81 V HN -0.007 nan 8.190 nan 0.000 0.446 82 L N 0.282 121.506 121.223 0.002 0.000 2.201 82 L HA -0.009 4.329 4.340 -0.003 0.000 0.212 82 L C 2.487 179.360 176.870 0.004 0.000 1.105 82 L CA 1.901 56.745 54.840 0.006 0.000 0.775 82 L CB -1.087 40.977 42.059 0.009 0.000 0.913 82 L HN 0.285 nan 8.230 nan 0.000 0.440 83 A N -1.071 121.751 122.820 0.003 0.000 1.930 83 A HA -0.222 4.096 4.320 -0.003 0.000 0.217 83 A C 2.347 179.932 177.584 0.002 0.000 1.175 83 A CA 1.690 53.728 52.037 0.002 0.000 0.627 83 A CB -0.392 18.609 19.000 0.002 0.000 0.815 83 A HN 0.490 nan 8.150 nan 0.000 0.443 84 E N 0.127 120.328 120.200 0.002 0.000 2.051 84 E HA -0.099 4.249 4.350 -0.003 0.000 0.189 84 E C 1.891 178.493 176.600 0.003 0.000 0.979 84 E CA 1.312 57.713 56.400 0.002 0.000 0.803 84 E CB -0.206 29.495 29.700 0.002 0.000 0.761 84 E HN 0.745 nan 8.360 nan 0.000 0.451 85 I N -2.732 117.841 120.570 0.005 0.000 3.603 85 I HA 0.357 4.525 4.170 -0.003 0.000 0.297 85 I C 0.909 177.030 176.117 0.007 0.000 1.269 85 I CA 0.482 61.786 61.300 0.007 0.000 1.361 85 I CB 0.240 38.246 38.000 0.010 0.000 1.063 85 I HN 0.186 nan 8.210 nan 0.000 0.448 86 G N 0.811 109.615 108.800 0.006 0.000 2.757 86 G HA2 0.319 4.277 3.960 -0.003 0.000 0.638 86 G HA3 0.319 4.277 3.960 -0.003 0.000 0.638 86 G C 0.019 174.924 174.900 0.008 0.000 1.344 86 G CA -0.357 44.746 45.100 0.006 0.000 0.855 86 G HN 1.655 nan 8.290 nan 0.000 0.537 87 G N -1.103 107.701 108.800 0.007 0.000 2.603 87 G HA2 0.476 4.435 3.960 -0.003 0.000 0.686 87 G HA3 0.476 4.435 3.960 -0.003 0.000 0.686 87 G C -0.495 174.409 174.900 0.007 0.000 1.286 87 G CA 0.879 45.985 45.100 0.009 0.000 0.871 87 G HN 1.864 nan 8.290 nan 0.000 0.568 88 E N -0.488 119.716 120.200 0.007 0.000 2.266 88 E HA 0.678 5.026 4.350 -0.003 0.000 0.268 88 E C 0.070 176.670 176.600 0.000 0.000 0.879 88 E CA -0.474 55.927 56.400 0.003 0.000 0.762 88 E CB 1.695 31.395 29.700 0.000 0.000 1.199 88 E HN 1.434 nan 8.360 nan 0.000 0.422 89 A N 5.052 127.870 122.820 -0.003 0.000 2.290 89 A HA 0.593 4.911 4.320 -0.003 0.000 0.310 89 A C -0.622 176.947 177.584 -0.024 0.000 1.202 89 A CA -0.513 51.517 52.037 -0.012 0.000 0.837 89 A CB 0.301 19.298 19.000 -0.004 0.000 1.139 89 A HN 0.615 nan 8.150 nan 0.000 0.509 90 I N 3.113 123.658 120.570 -0.042 0.000 2.439 90 I HA 0.249 4.417 4.170 -0.003 0.000 0.285 90 I C -0.929 175.149 176.117 -0.065 0.000 1.021 90 I CA -0.671 60.603 61.300 -0.042 0.000 1.091 90 I CB 1.805 39.784 38.000 -0.034 0.000 1.242 90 I HN 0.592 nan 8.210 nan 0.000 0.439 91 L N 7.837 129.029 121.223 -0.051 0.000 2.275 91 L HA 0.508 4.846 4.340 -0.003 0.000 0.288 91 L C -0.461 176.385 176.870 -0.039 0.000 1.046 91 L CA 0.039 54.845 54.840 -0.057 0.000 0.805 91 L CB 0.404 42.441 42.059 -0.036 0.000 1.193 91 L HN 0.459 nan 8.230 nan 0.000 0.426 92 R N 6.787 127.262 120.500 -0.042 0.000 2.363 92 R HA 0.328 4.667 4.340 -0.003 0.000 0.297 92 R C -2.250 174.045 176.300 -0.008 0.000 1.208 92 R CA -1.513 54.575 56.100 -0.020 0.000 1.121 92 R CB 1.161 31.449 30.300 -0.020 0.000 1.124 92 R HN 0.528 nan 8.270 nan 0.000 0.561 93 P HA -0.033 nan 4.420 nan 0.000 0.227 93 P C -0.325 176.991 177.300 0.025 0.000 1.161 93 P CA 0.692 63.801 63.100 0.014 0.000 0.788 93 P CB 0.458 32.166 31.700 0.012 0.000 0.822 94 D N 1.513 121.928 120.400 0.025 0.000 3.110 94 D HA 0.208 4.847 4.640 -0.003 0.000 0.254 94 D C 0.745 177.072 176.300 0.045 0.000 1.283 94 D CA -0.129 53.891 54.000 0.033 0.000 0.944 94 D CB -0.223 40.594 40.800 0.029 0.000 1.066 94 D HN 0.370 nan 8.370 nan 0.000 0.496 95 I N -2.601 117.998 120.570 0.049 0.000 2.707 95 I HA 0.819 4.988 4.170 -0.003 0.000 0.309 95 I C -0.410 175.748 176.117 0.068 0.000 1.001 95 I CA -1.294 60.039 61.300 0.055 0.000 1.129 95 I CB 2.052 40.077 38.000 0.043 0.000 1.308 95 I HN -0.106 nan 8.210 nan 0.000 0.466 96 A N 3.724 126.586 122.820 0.070 0.000 2.371 96 A HA 0.607 4.925 4.320 -0.003 0.000 0.311 96 A C -0.877 176.746 177.584 0.066 0.000 1.068 96 A CA -0.796 51.286 52.037 0.076 0.000 0.744 96 A CB 1.497 20.547 19.000 0.083 0.000 1.239 96 A HN 0.783 nan 8.150 nan 0.000 0.435 97 K N 2.421 122.860 120.400 0.067 0.000 2.265 97 K HA 0.584 4.903 4.320 -0.003 0.000 0.267 97 K C -1.576 175.059 176.600 0.059 0.000 0.994 97 K CA -0.286 56.031 56.287 0.050 0.000 0.860 97 K CB 1.226 33.744 32.500 0.029 0.000 1.099 97 K HN 0.439 nan 8.250 nan 0.000 0.448 98 V N 3.428 123.380 119.914 0.063 0.000 2.384 98 V HA 0.341 4.459 4.120 -0.003 0.000 0.287 98 V C -0.692 175.443 176.094 0.067 0.000 1.020 98 V CA -0.547 61.797 62.300 0.074 0.000 0.850 98 V CB 1.645 33.523 31.823 0.092 0.000 0.987 98 V HN 0.839 nan 8.190 nan 0.000 0.436 99 S N 5.489 121.219 115.700 0.050 0.000 2.568 99 S HA 0.775 5.243 4.470 -0.003 0.000 0.293 99 S C -0.557 174.042 174.600 -0.002 0.000 1.089 99 S CA -0.665 57.551 58.200 0.027 0.000 0.945 99 S CB 2.073 65.280 63.200 0.011 0.000 1.077 99 S HN 0.696 nan 8.310 nan 0.000 0.485 100 I N -0.181 120.361 120.570 -0.047 0.000 2.433 100 I HA 0.819 4.987 4.170 -0.003 0.000 0.292 100 I C -0.379 175.658 176.117 -0.134 0.000 1.001 100 I CA -1.269 59.953 61.300 -0.130 0.000 1.119 100 I CB 1.515 39.352 38.000 -0.273 0.000 1.289 100 I HN 0.461 nan 8.210 nan 0.000 0.438 101 V N 2.581 122.417 119.914 -0.130 0.000 2.713 101 V HA 1.107 5.225 4.120 -0.003 0.000 0.307 101 V C 0.247 176.261 176.094 -0.133 0.000 1.052 101 V CA 0.244 62.480 62.300 -0.105 0.000 0.967 101 V CB 0.785 32.567 31.823 -0.069 0.000 1.019 101 V HN 1.290 nan 8.190 nan 0.000 0.459 102 G N 0.903 109.638 108.800 -0.107 0.000 2.317 102 G HA2 0.446 4.404 3.960 -0.003 0.000 0.293 102 G HA3 0.446 4.404 3.960 -0.003 0.000 0.293 102 G C -1.496 173.356 174.900 -0.079 0.000 1.287 102 G CA -0.019 45.017 45.100 -0.105 0.000 0.850 102 G HN 1.648 nan 8.290 nan 0.000 0.515 103 V N 0.808 120.681 119.914 -0.070 0.000 2.370 103 V HA 0.618 4.737 4.120 -0.003 0.000 0.283 103 V C 1.171 177.234 176.094 -0.051 0.000 1.023 103 V CA 1.372 63.641 62.300 -0.052 0.000 0.857 103 V CB 0.524 32.322 31.823 -0.041 0.000 0.985 103 V HN 2.771 nan 8.190 nan 0.000 0.443 104 G N 6.874 115.647 108.800 -0.045 0.000 2.356 104 G HA2 -0.223 3.736 3.960 -0.003 0.000 0.296 104 G HA3 -0.223 3.736 3.960 -0.003 0.000 0.296 104 G C 0.502 175.372 174.900 -0.049 0.000 1.022 104 G CA 0.438 45.515 45.100 -0.039 0.000 0.961 104 G HN 0.731 nan 8.290 nan 0.000 0.510 105 L N -0.443 120.738 121.223 -0.069 0.000 2.079 105 L HA -0.130 4.209 4.340 -0.003 0.000 0.210 105 L C 3.195 180.022 176.870 -0.072 0.000 1.081 105 L CA 2.634 57.418 54.840 -0.094 0.000 0.752 105 L CB -1.887 40.088 42.059 -0.140 0.000 0.896 105 L HN 0.608 nan 8.230 nan 0.000 0.433 106 A N -0.628 122.163 122.820 -0.048 0.000 1.978 106 A HA -0.177 4.141 4.320 -0.003 0.000 0.220 106 A C 2.491 180.064 177.584 -0.019 0.000 1.170 106 A CA 1.929 53.952 52.037 -0.025 0.000 0.636 106 A CB -0.530 18.471 19.000 0.001 0.000 0.810 106 A HN 0.451 nan 8.150 nan 0.000 0.448 107 S N -0.543 115.145 115.700 -0.021 0.000 2.522 107 S HA 0.013 4.481 4.470 -0.003 0.000 0.227 107 S C 0.564 175.154 174.600 -0.017 0.000 0.986 107 S CA 0.671 58.862 58.200 -0.015 0.000 0.929 107 S CB -0.075 63.117 63.200 -0.014 0.000 0.769 107 S HN 0.546 nan 8.310 nan 0.000 0.529 108 T N 4.231 118.770 114.554 -0.025 0.000 3.151 108 T HA 0.169 4.517 4.350 -0.003 0.000 0.332 108 T C -1.580 173.109 174.700 -0.019 0.000 1.245 108 T CA -1.463 60.625 62.100 -0.020 0.000 1.019 108 T CB 1.067 69.920 68.868 -0.025 0.000 1.109 108 T HN 0.153 nan 8.240 nan 0.000 0.621 109 P HA -0.246 nan 4.420 nan 0.000 0.222 109 P C 0.986 178.277 177.300 -0.016 0.000 1.154 109 P CA 1.502 64.596 63.100 -0.010 0.000 0.874 109 P CB 0.486 32.185 31.700 -0.002 0.000 0.787 110 E N -0.430 119.767 120.200 -0.006 0.000 2.107 110 E HA -0.080 4.268 4.350 -0.003 0.000 0.191 110 E C 2.228 178.838 176.600 0.017 0.000 0.982 110 E CA 0.613 57.014 56.400 0.001 0.000 0.809 110 E CB -1.202 28.507 29.700 0.015 0.000 0.756 110 E HN 0.067 nan 8.360 nan 0.000 0.459 111 V N 2.006 121.943 119.914 0.039 0.000 2.219 111 V HA -0.237 3.882 4.120 -0.003 0.000 0.248 111 V C -0.746 175.324 176.094 -0.041 0.000 1.053 111 V CA 2.461 64.816 62.300 0.091 0.000 1.009 111 V CB -1.621 30.175 31.823 -0.045 0.000 0.636 111 V HN 0.301 nan 8.190 nan 0.000 0.445 112 P HA -0.169 nan 4.420 nan 0.000 0.217 112 P C 1.611 178.443 177.300 -0.779 0.000 1.150 112 P CA 2.285 64.981 63.100 -0.674 0.000 0.832 112 P CB -0.114 31.308 31.700 -0.464 0.000 0.787 113 A N 0.602 123.246 122.820 -0.294 0.000 1.908 113 A HA -0.212 4.106 4.320 -0.003 0.000 0.218 113 A C 2.428 179.941 177.584 -0.119 0.000 1.181 113 A CA 2.295 54.254 52.037 -0.129 0.000 0.627 113 A CB -1.243 17.732 19.000 -0.041 0.000 0.818 113 A HN 0.181 nan 8.150 nan 0.000 0.445 114 K N -0.920 119.408 120.400 -0.119 0.000 2.062 114 K HA -0.038 4.280 4.320 -0.003 0.000 0.205 114 K C 2.143 178.666 176.600 -0.129 0.000 1.051 114 K CA 1.449 57.642 56.287 -0.157 0.000 0.941 114 K CB -0.251 32.076 32.500 -0.287 0.000 0.719 114 K HN 0.511 nan 8.250 nan 0.000 0.440 115 M N -0.062 119.523 119.600 -0.025 0.000 2.086 115 M HA -0.150 4.328 4.480 -0.003 0.000 0.261 115 M C 1.180 177.547 176.300 0.112 0.000 1.067 115 M CA 1.683 57.032 55.300 0.083 0.000 1.116 115 M CB -0.077 32.542 32.600 0.031 0.000 1.348 115 M HN 0.086 nan 8.290 nan 0.000 0.407 116 F N 0.414 120.402 119.950 0.063 0.000 2.293 116 F HA -0.119 4.406 4.527 -0.003 0.000 0.300 116 F C 2.692 178.494 175.800 0.004 0.000 1.086 116 F CA 0.829 58.845 58.000 0.026 0.000 1.375 116 F CB -1.484 37.526 39.000 0.017 0.000 1.045 116 F HN 0.283 nan 8.300 nan 0.000 0.516 117 Q N 0.485 120.370 119.800 0.141 0.000 2.083 117 Q HA -0.013 4.325 4.340 -0.003 0.000 0.198 117 Q C 2.448 178.470 176.000 0.036 0.000 0.969 117 Q CA 1.399 57.239 55.803 0.062 0.000 0.838 117 Q CB -0.537 28.206 28.738 0.007 0.000 0.900 117 Q HN 0.340 nan 8.270 nan 0.000 0.436 118 A N -0.152 122.680 122.820 0.020 0.000 1.902 118 A HA -0.131 4.187 4.320 -0.003 0.000 0.217 118 A C 2.369 179.986 177.584 0.054 0.000 1.181 118 A CA 1.693 53.739 52.037 0.015 0.000 0.623 118 A CB -0.738 18.260 19.000 -0.004 0.000 0.818 118 A HN 0.230 nan 8.150 nan 0.000 0.443 119 V N -0.237 119.731 119.914 0.089 0.000 2.358 119 V HA -0.223 3.895 4.120 -0.003 0.000 0.246 119 V C 3.031 179.138 176.094 0.022 0.000 1.047 119 V CA 1.893 64.237 62.300 0.073 0.000 1.035 119 V CB -1.118 30.766 31.823 0.101 0.000 0.658 119 V HN 0.614 nan 8.190 nan 0.000 0.452 120 A N 0.614 123.450 122.820 0.027 0.000 1.969 120 A HA -0.188 4.131 4.320 -0.003 0.000 0.218 120 A C 2.520 180.103 177.584 -0.002 0.000 1.169 120 A CA 1.955 53.987 52.037 -0.008 0.000 0.635 120 A CB -0.689 18.318 19.000 0.011 0.000 0.810 120 A HN 0.695 nan 8.150 nan 0.000 0.445 121 S N 0.075 115.786 115.700 0.018 0.000 2.419 121 S HA -0.177 4.291 4.470 -0.003 0.000 0.233 121 S C 1.814 176.440 174.600 0.042 0.000 1.016 121 S CA 1.978 60.192 58.200 0.023 0.000 0.974 121 S CB -1.298 61.913 63.200 0.019 0.000 0.786 121 S HN 0.831 nan 8.310 nan 0.000 0.492 122 T N -2.896 111.692 114.554 0.057 0.000 3.113 122 T HA 0.443 4.792 4.350 -0.003 0.000 0.256 122 T C 1.630 176.428 174.700 0.163 0.000 1.131 122 T CA 0.841 63.016 62.100 0.124 0.000 1.074 122 T CB -0.425 68.549 68.868 0.177 0.000 0.944 122 T HN 1.290 nan 8.240 nan 0.000 0.516 123 G N 0.987 109.803 108.800 0.027 0.000 2.175 123 G HA2 -0.034 3.924 3.960 -0.003 0.000 0.244 123 G HA3 -0.034 3.924 3.960 -0.003 0.000 0.244 123 G C 0.281 174.947 174.900 -0.390 0.000 0.982 123 G CA -0.119 44.967 45.100 -0.025 0.000 0.641 123 G HN 1.197 nan 8.290 nan 0.000 0.527 124 A N -0.130 122.322 122.820 -0.613 0.000 2.440 124 A HA 0.614 4.933 4.320 -0.003 0.000 0.251 124 A C 0.295 177.613 177.584 -0.443 0.000 1.089 124 A CA 0.574 52.036 52.037 -0.957 0.000 0.779 124 A CB 0.346 18.998 19.000 -0.578 0.000 1.022 124 A HN 0.778 nan 8.150 nan 0.000 0.492 125 N N 1.452 119.923 118.700 -0.383 0.000 2.438 125 N HA 0.416 5.154 4.740 -0.003 0.000 0.282 125 N C -0.762 174.656 175.510 -0.153 0.000 1.037 125 N CA -0.320 52.610 53.050 -0.200 0.000 0.942 125 N CB 0.466 38.868 38.487 -0.141 0.000 1.136 125 N HN 0.521 nan 8.380 nan 0.000 0.481 126 I N 3.125 123.615 120.570 -0.133 0.000 2.396 126 I HA 0.058 4.226 4.170 -0.003 0.000 0.289 126 I C 1.204 177.257 176.117 -0.107 0.000 1.056 126 I CA 0.052 61.278 61.300 -0.123 0.000 1.365 126 I CB 0.876 38.768 38.000 -0.179 0.000 1.407 126 I HN 0.669 nan 8.210 nan 0.000 0.509 127 E N 5.699 125.852 120.200 -0.077 0.000 2.102 127 E HA 0.137 4.486 4.350 -0.003 0.000 0.190 127 E C 0.033 176.595 176.600 -0.062 0.000 0.971 127 E CA 0.866 57.230 56.400 -0.061 0.000 0.821 127 E CB 0.357 30.034 29.700 -0.039 0.000 0.777 127 E HN 0.563 nan 8.360 nan 0.000 0.460 128 M N 0.503 120.066 119.600 -0.061 0.000 2.575 128 M HA 0.486 4.964 4.480 -0.003 0.000 0.284 128 M C -1.306 174.956 176.300 -0.063 0.000 1.253 128 M CA -0.569 54.698 55.300 -0.055 0.000 0.861 128 M CB 2.903 35.486 32.600 -0.029 0.000 1.733 128 M HN -0.118 nan 8.290 nan 0.000 0.462 129 I N 1.004 121.540 120.570 -0.057 0.000 2.619 129 I HA 0.809 4.978 4.170 -0.003 0.000 0.292 129 I C -0.934 175.184 176.117 0.003 0.000 1.100 129 I CA -0.661 60.617 61.300 -0.037 0.000 1.043 129 I CB 2.309 40.248 38.000 -0.102 0.000 1.239 129 I HN 0.809 nan 8.210 nan 0.000 0.420 130 A N 3.239 126.077 122.820 0.030 0.000 2.486 130 A HA 0.914 5.232 4.320 -0.003 0.000 0.300 130 A C -0.609 176.999 177.584 0.040 0.000 1.048 130 A CA -0.561 51.492 52.037 0.026 0.000 0.696 130 A CB 1.921 20.927 19.000 0.010 0.000 1.278 130 A HN 0.684 nan 8.150 nan 0.000 0.405 131 T N -0.982 113.592 114.554 0.032 0.000 2.900 131 T HA 0.869 5.218 4.350 -0.003 0.000 0.295 131 T C -0.119 174.585 174.700 0.006 0.000 1.044 131 T CA 0.043 62.159 62.100 0.026 0.000 0.995 131 T CB 1.505 70.396 68.868 0.039 0.000 1.072 131 T HN 1.948 nan 8.240 nan 0.000 0.473 132 S N 0.644 116.341 115.700 -0.005 0.000 2.720 132 S HA 0.542 5.010 4.470 -0.003 0.000 0.287 132 S C 0.567 175.155 174.600 -0.019 0.000 1.168 132 S CA -0.817 57.376 58.200 -0.013 0.000 0.832 132 S CB 1.575 64.765 63.200 -0.017 0.000 1.166 132 S HN 0.585 nan 8.310 nan 0.000 0.493 133 E N 0.288 120.476 120.200 -0.021 0.000 2.153 133 E HA -0.073 4.276 4.350 -0.003 0.000 0.194 133 E C 1.696 178.277 176.600 -0.033 0.000 0.988 133 E CA 1.754 58.139 56.400 -0.025 0.000 0.811 133 E CB -0.243 29.443 29.700 -0.022 0.000 0.746 133 E HN 0.722 nan 8.360 nan 0.000 0.466 134 V N -2.405 117.490 119.914 -0.033 0.000 3.528 134 V HA 0.419 4.537 4.120 -0.003 0.000 0.294 134 V C 0.550 176.615 176.094 -0.047 0.000 1.404 134 V CA -0.316 61.960 62.300 -0.040 0.000 1.065 134 V CB 0.104 31.907 31.823 -0.033 0.000 0.904 134 V HN -0.018 nan 8.190 nan 0.000 0.435 135 R N -0.192 120.282 120.500 -0.043 0.000 2.664 135 R HA 0.657 4.995 4.340 -0.003 0.000 0.266 135 R C -2.203 174.079 176.300 -0.030 0.000 1.046 135 R CA -0.750 55.324 56.100 -0.044 0.000 0.885 135 R CB 2.129 32.410 30.300 -0.032 0.000 1.254 135 R HN 0.286 nan 8.270 nan 0.000 0.465 136 I N 1.948 122.501 120.570 -0.028 0.000 2.466 136 I HA 0.369 4.538 4.170 -0.003 0.000 0.289 136 I C -0.726 175.414 176.117 0.038 0.000 1.026 136 I CA -0.707 60.601 61.300 0.014 0.000 1.078 136 I CB 2.363 40.366 38.000 0.006 0.000 1.249 136 I HN 0.501 nan 8.210 nan 0.000 0.429 137 S N 4.982 120.718 115.700 0.062 0.000 2.526 137 S HA 0.710 5.179 4.470 -0.003 0.000 0.293 137 S C -0.596 174.051 174.600 0.079 0.000 1.092 137 S CA -0.684 57.550 58.200 0.058 0.000 0.980 137 S CB 2.452 65.665 63.200 0.022 0.000 1.048 137 S HN 0.452 nan 8.310 nan 0.000 0.483 138 V N 0.472 120.433 119.914 0.078 0.000 2.823 138 V HA 0.709 4.827 4.120 -0.003 0.000 0.312 138 V C -1.037 175.074 176.094 0.029 0.000 1.072 138 V CA -0.871 61.460 62.300 0.053 0.000 0.937 138 V CB 1.496 33.369 31.823 0.083 0.000 1.013 138 V HN 0.706 nan 8.190 nan 0.000 0.430 139 I N 5.330 125.902 120.570 0.002 0.000 2.377 139 I HA 0.634 4.803 4.170 -0.003 0.000 0.293 139 I C -0.055 176.061 176.117 -0.002 0.000 0.987 139 I CA -0.351 60.953 61.300 0.006 0.000 1.185 139 I CB 1.344 39.342 38.000 -0.004 0.000 1.341 139 I HN 0.924 nan 8.210 nan 0.000 0.455 140 I N 4.771 125.352 120.570 0.018 0.000 3.095 140 I HA 0.653 4.821 4.170 -0.003 0.000 0.310 140 I C -2.861 173.291 176.117 0.058 0.000 1.196 140 I CA -2.452 58.854 61.300 0.011 0.000 0.985 140 I CB 2.542 40.544 38.000 0.004 0.000 1.250 140 I HN 0.173 nan 8.210 nan 0.000 0.446 141 P HA 0.036 nan 4.420 nan 0.000 0.266 141 P C 0.506 177.910 177.300 0.173 0.000 1.195 141 P CA 0.089 63.273 63.100 0.141 0.000 0.768 141 P CB 1.124 32.946 31.700 0.203 0.000 0.838 142 A N 3.758 126.645 122.820 0.111 0.000 2.024 142 A HA -0.224 4.094 4.320 -0.003 0.000 0.220 142 A C 1.932 179.559 177.584 0.073 0.000 1.164 142 A CA 1.814 53.903 52.037 0.087 0.000 0.643 142 A CB -1.154 17.880 19.000 0.056 0.000 0.806 142 A HN 0.713 nan 8.150 nan 0.000 0.451 143 E N -1.646 118.584 120.200 0.049 0.000 2.265 143 E HA -0.211 4.137 4.350 -0.003 0.000 0.196 143 E C 0.941 177.449 176.600 -0.152 0.000 0.996 143 E CA 1.325 57.675 56.400 -0.083 0.000 0.832 143 E CB -0.456 29.133 29.700 -0.186 0.000 0.756 143 E HN 0.794 nan 8.360 nan 0.000 0.491 144 Y N 0.160 120.471 120.300 0.019 0.000 2.485 144 Y HA 0.414 4.964 4.550 -0.000 0.000 0.260 144 Y C 2.217 178.134 175.900 0.030 0.000 1.173 144 Y CA -0.031 58.083 58.100 0.023 0.000 1.252 144 Y CB 0.356 38.830 38.460 0.024 0.000 1.123 144 Y HN 0.166 nan 8.280 nan 0.000 0.524 145 A N 0.623 123.533 122.820 0.150 0.000 1.842 145 A HA -0.220 4.098 4.320 -0.003 0.000 0.217 145 A C 2.172 179.812 177.584 0.092 0.000 1.206 145 A CA 2.058 54.161 52.037 0.111 0.000 0.630 145 A CB -0.418 18.630 19.000 0.080 0.000 0.839 145 A HN 0.291 nan 8.150 nan 0.000 0.447 146 E N -0.078 120.160 120.200 0.063 0.000 2.058 146 E HA -0.194 4.155 4.350 -0.003 0.000 0.194 146 E C 2.360 178.996 176.600 0.060 0.000 0.997 146 E CA 1.405 57.834 56.400 0.049 0.000 0.801 146 E CB -0.892 28.823 29.700 0.024 0.000 0.746 146 E HN 0.590 nan 8.360 nan 0.000 0.450 147 A N 1.687 124.550 122.820 0.071 0.000 1.865 147 A HA -0.118 4.201 4.320 -0.003 0.000 0.217 147 A C 2.486 180.131 177.584 0.103 0.000 1.191 147 A CA 2.514 54.601 52.037 0.084 0.000 0.623 147 A CB -0.830 18.236 19.000 0.109 0.000 0.826 147 A HN 0.288 nan 8.150 nan 0.000 0.444 148 A N -0.722 122.176 122.820 0.130 0.000 1.940 148 A HA -0.075 4.243 4.320 -0.003 0.000 0.219 148 A C 2.147 179.801 177.584 0.116 0.000 1.176 148 A CA 1.838 53.947 52.037 0.121 0.000 0.631 148 A CB -0.636 18.439 19.000 0.125 0.000 0.814 148 A HN 0.717 nan 8.150 nan 0.000 0.446 149 L N -0.089 121.200 121.223 0.111 0.000 2.046 149 L HA -0.126 4.212 4.340 -0.003 0.000 0.208 149 L C 2.859 179.812 176.870 0.139 0.000 1.077 149 L CA 2.740 57.653 54.840 0.122 0.000 0.747 149 L CB -0.882 41.237 42.059 0.100 0.000 0.896 149 L HN 0.447 nan 8.230 nan 0.000 0.432 150 R N -0.273 120.285 120.500 0.097 0.000 2.075 150 R HA 0.097 4.435 4.340 -0.003 0.000 0.232 150 R C 2.302 178.666 176.300 0.108 0.000 1.126 150 R CA 1.621 57.770 56.100 0.081 0.000 0.963 150 R CB -1.902 28.420 30.300 0.036 0.000 0.858 150 R HN 0.637 nan 8.270 nan 0.000 0.435 151 A N 0.371 123.246 122.820 0.091 0.000 1.933 151 A HA 0.017 4.336 4.320 -0.003 0.000 0.218 151 A C 2.554 180.182 177.584 0.074 0.000 1.175 151 A CA 1.709 53.788 52.037 0.070 0.000 0.628 151 A CB -0.415 18.621 19.000 0.061 0.000 0.814 151 A HN 0.336 nan 8.150 nan 0.000 0.444 152 V N -0.726 119.262 119.914 0.124 0.000 2.379 152 V HA -0.207 3.912 4.120 -0.003 0.000 0.245 152 V C 2.494 178.718 176.094 0.217 0.000 1.044 152 V CA 1.921 64.322 62.300 0.168 0.000 1.036 152 V CB -0.940 31.011 31.823 0.214 0.000 0.664 152 V HN 0.734 nan 8.190 nan 0.000 0.453 153 H N 0.337 119.481 119.070 0.122 0.000 2.352 153 H HA -0.213 4.342 4.556 -0.002 0.000 0.299 153 H C 2.367 177.743 175.328 0.082 0.000 1.097 153 H CA 2.383 58.499 56.048 0.113 0.000 1.311 153 H CB 0.106 29.912 29.762 0.073 0.000 1.377 153 H HN 0.545 nan 8.280 nan 0.000 0.504 154 Q N -0.180 119.742 119.800 0.203 0.000 2.230 154 Q HA -0.008 4.330 4.340 -0.003 0.000 0.202 154 Q C 2.168 178.162 176.000 -0.010 0.000 0.963 154 Q CA 0.894 56.757 55.803 0.101 0.000 0.866 154 Q CB 0.046 28.821 28.738 0.062 0.000 0.931 154 Q HN 0.452 nan 8.270 nan 0.000 0.452 155 A N -0.288 122.474 122.820 -0.097 0.000 2.016 155 A HA -0.010 4.308 4.320 -0.003 0.000 0.217 155 A C 0.675 177.945 177.584 -0.523 0.000 1.162 155 A CA 0.495 52.326 52.037 -0.344 0.000 0.662 155 A CB -0.074 18.619 19.000 -0.510 0.000 0.812 155 A HN 0.410 nan 8.150 nan 0.000 0.450 156 F N 0.592 120.519 119.950 -0.037 0.000 2.850 156 F HA 0.376 4.901 4.527 -0.003 0.000 0.306 156 F C 0.533 176.294 175.800 -0.065 0.000 1.162 156 F CA -0.259 57.704 58.000 -0.062 0.000 1.327 156 F CB 0.209 39.154 39.000 -0.092 0.000 0.953 156 F HN 0.177 nan 8.300 nan 0.000 0.507 157 E N 0.000 120.238 120.200 0.064 0.000 2.725 157 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 157 E CA 0.000 56.433 56.400 0.055 0.000 0.976 157 E CB 0.000 29.746 29.700 0.077 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440