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 1fr9_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLMTTITGVV LAGGKXXXXX XVDKGLLELN GKPLWQHVAD ALMTQLSHVV DATA SEQUENCE VNANRHQEIY QASGLKVIED SLADYPGPLA GMLSVMQQEA GEWFLFCPCD DATA SEQUENCE TPYIPPDLAA RLNHQRKDAP VVWVHDGERD HPTIALVNRA IEPLLLEYLQ DATA SEQUENCE AGERRVMVFM RLAGGHAVDF SDHKDAFVNV NTPEELARWQ E 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.493 175.510 -0.028 0.000 1.280 2 N CA 0.000 53.039 53.050 -0.019 0.000 0.885 2 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 3 L N 0.260 121.457 121.223 -0.043 0.000 2.127 3 L HA -0.151 4.199 4.340 0.017 0.000 0.211 3 L C 2.906 179.752 176.870 -0.040 0.000 1.089 3 L CA 1.900 56.701 54.840 -0.064 0.000 0.757 3 L CB -0.210 41.798 42.059 -0.084 0.000 0.899 3 L HN 0.890 nan 8.230 nan 0.000 0.434 4 M N 0.196 119.782 119.600 -0.023 0.000 2.144 4 M HA -0.220 4.270 4.480 0.017 0.000 0.260 4 M C 1.907 178.206 176.300 -0.001 0.000 1.067 4 M CA 2.365 57.660 55.300 -0.009 0.000 1.095 4 M CB -0.156 32.443 32.600 -0.003 0.000 1.365 4 M HN 0.392 nan 8.290 nan 0.000 0.406 5 T N -4.489 110.063 114.554 -0.005 0.000 3.105 5 T HA 0.150 4.510 4.350 0.017 0.000 0.253 5 T C 1.098 175.796 174.700 -0.003 0.000 1.047 5 T CA 0.440 62.540 62.100 0.000 0.000 0.944 5 T CB -0.316 68.551 68.868 -0.002 0.000 1.016 5 T HN 0.532 nan 8.240 nan 0.000 0.544 6 T N -0.832 113.719 114.554 -0.006 0.000 2.959 6 T HA 0.467 4.827 4.350 0.017 0.000 0.254 6 T C 0.382 175.091 174.700 0.014 0.000 1.003 6 T CA -0.360 61.747 62.100 0.012 0.000 0.950 6 T CB -0.144 68.740 68.868 0.026 0.000 1.090 6 T HN 0.410 nan 8.240 nan 0.000 0.503 7 I N 2.294 122.850 120.570 -0.022 0.000 2.433 7 I HA 0.366 4.546 4.170 0.017 0.000 0.292 7 I C -0.518 175.562 176.117 -0.062 0.000 1.001 7 I CA -0.867 60.409 61.300 -0.040 0.000 1.119 7 I CB 2.163 40.130 38.000 -0.055 0.000 1.289 7 I HN -0.051 nan 8.210 nan 0.000 0.438 8 T N 4.643 119.103 114.554 -0.157 0.000 2.780 8 T HA 0.349 4.709 4.350 0.017 0.000 0.294 8 T C 0.452 175.114 174.700 -0.063 0.000 0.949 8 T CA -0.456 61.598 62.100 -0.075 0.000 1.074 8 T CB 1.137 69.954 68.868 -0.086 0.000 0.910 8 T HN 0.781 nan 8.240 nan 0.000 0.501 9 G N 1.573 110.342 108.800 -0.053 0.000 2.444 9 G HA2 0.533 4.503 3.960 0.017 0.000 0.268 9 G HA3 0.533 4.503 3.960 0.017 0.000 0.268 9 G C -0.932 173.928 174.900 -0.066 0.000 1.203 9 G CA -0.418 44.650 45.100 -0.054 0.000 0.835 9 G HN 0.653 nan 8.290 nan 0.000 0.543 10 V N 2.154 122.027 119.914 -0.069 0.000 2.567 10 V HA 0.213 4.343 4.120 0.017 0.000 0.298 10 V C -0.144 175.991 176.094 0.068 0.000 1.047 10 V CA -0.738 61.546 62.300 -0.026 0.000 0.880 10 V CB 1.714 33.471 31.823 -0.109 0.000 1.009 10 V HN 0.592 nan 8.190 nan 0.000 0.429 11 V N 6.189 126.135 119.914 0.053 0.000 2.408 11 V HA 0.298 4.428 4.120 0.017 0.000 0.267 11 V C 0.261 176.367 176.094 0.021 0.000 1.047 11 V CA -0.266 62.073 62.300 0.064 0.000 0.937 11 V CB 1.213 33.089 31.823 0.089 0.000 0.999 11 V HN 0.655 nan 8.190 nan 0.000 0.472 12 L N 4.990 126.249 121.223 0.060 0.000 2.334 12 L HA 0.333 4.683 4.340 0.017 0.000 0.286 12 L C 1.334 178.174 176.870 -0.050 0.000 1.108 12 L CA -0.065 54.782 54.840 0.011 0.000 0.875 12 L CB 0.688 42.767 42.059 0.035 0.000 1.246 12 L HN 0.803 nan 8.230 nan 0.000 0.439 13 A N 2.893 125.616 122.820 -0.161 0.000 2.195 13 A HA 0.527 4.857 4.320 0.017 0.000 0.210 13 A C 1.001 178.513 177.584 -0.120 0.000 1.165 13 A CA 0.526 52.430 52.037 -0.222 0.000 0.806 13 A CB 0.169 18.747 19.000 -0.703 0.000 0.847 13 A HN 0.772 nan 8.150 nan 0.000 0.482 14 G N -1.774 106.966 108.800 -0.100 0.000 2.760 14 G HA2 0.487 4.457 3.960 0.017 0.000 0.540 14 G HA3 0.487 4.457 3.960 0.017 0.000 0.540 14 G C -0.095 174.762 174.900 -0.071 0.000 1.476 14 G CA -0.429 44.636 45.100 -0.058 0.000 0.949 14 G HN 0.979 nan 8.290 nan 0.000 0.633 15 G N 0.652 109.416 108.800 -0.060 0.000 2.502 15 G HA2 0.656 4.626 3.960 0.017 0.000 0.305 15 G HA3 0.656 4.626 3.960 0.017 0.000 0.305 15 G C 0.465 175.332 174.900 -0.054 0.000 1.190 15 G CA -0.720 44.344 45.100 -0.061 0.000 0.933 15 G HN 0.748 nan 8.290 nan 0.000 0.503 24 D N 2.860 123.450 120.400 0.316 0.000 2.819 24 D HA 0.055 4.705 4.640 0.017 0.000 0.236 24 D C 1.355 177.752 176.300 0.161 0.000 1.181 24 D CA 0.916 55.054 54.000 0.231 0.000 0.855 24 D CB 1.110 42.119 40.800 0.348 0.000 1.146 24 D HN 0.895 nan 8.370 nan 0.000 0.540 25 K N 1.748 122.224 120.400 0.126 0.000 2.280 25 K HA -0.118 4.212 4.320 0.017 0.000 0.202 25 K C 1.736 178.417 176.600 0.135 0.000 1.047 25 K CA 1.186 57.537 56.287 0.106 0.000 0.942 25 K CB -0.168 32.382 32.500 0.084 0.000 0.739 25 K HN 0.332 nan 8.250 nan 0.000 0.457 26 G N 1.648 110.558 108.800 0.183 0.000 2.535 26 G HA2 -0.138 3.832 3.960 0.017 0.000 0.218 26 G HA3 -0.138 3.832 3.960 0.017 0.000 0.218 26 G C 1.345 176.476 174.900 0.384 0.000 1.122 26 G CA 0.359 45.622 45.100 0.271 0.000 0.769 26 G HN 0.241 nan 8.290 nan 0.000 0.549 27 L N -0.138 121.251 121.223 0.276 0.000 2.492 27 L HA 0.251 4.601 4.340 0.017 0.000 0.223 27 L C 0.986 177.943 176.870 0.147 0.000 1.132 27 L CA -0.286 54.703 54.840 0.248 0.000 0.850 27 L CB -0.234 41.855 42.059 0.049 0.000 0.966 27 L HN 0.112 nan 8.230 nan 0.000 0.454 28 L N 0.486 121.777 121.223 0.114 0.000 2.439 28 L HA 0.049 4.399 4.340 0.017 0.000 0.269 28 L C 0.168 177.078 176.870 0.067 0.000 1.179 28 L CA -0.166 54.717 54.840 0.072 0.000 0.828 28 L CB 0.395 42.493 42.059 0.065 0.000 1.106 28 L HN 0.005 nan 8.230 nan 0.000 0.467 29 E N 2.408 122.638 120.200 0.049 0.000 2.259 29 E HA 0.398 4.758 4.350 0.017 0.000 0.281 29 E C -0.863 175.773 176.600 0.059 0.000 1.027 29 E CA -0.416 56.013 56.400 0.048 0.000 0.838 29 E CB 1.468 31.186 29.700 0.030 0.000 1.066 29 E HN 0.225 nan 8.360 nan 0.000 0.401 30 L N 3.804 125.081 121.223 0.090 0.000 2.319 30 L HA 0.428 4.778 4.340 0.017 0.000 0.281 30 L C -0.739 176.232 176.870 0.167 0.000 1.005 30 L CA -0.338 54.541 54.840 0.065 0.000 0.828 30 L CB 0.664 42.625 42.059 -0.162 0.000 1.227 30 L HN 0.464 nan 8.230 nan 0.000 0.415 31 N N 4.311 123.081 118.700 0.116 0.000 2.721 31 N HA -0.223 4.527 4.740 0.017 0.000 0.249 31 N C 0.962 176.522 175.510 0.083 0.000 1.072 31 N CA 1.342 54.459 53.050 0.111 0.000 0.710 31 N CB -1.350 37.224 38.487 0.145 0.000 0.993 31 N HN 1.295 nan 8.380 nan 0.000 0.547 32 G N -1.133 107.702 108.800 0.058 0.000 2.176 32 G HA2 -0.353 3.617 3.960 0.017 0.000 0.253 32 G HA3 -0.353 3.617 3.960 0.017 0.000 0.253 32 G C -0.076 174.809 174.900 -0.025 0.000 0.979 32 G CA 0.782 45.891 45.100 0.014 0.000 0.641 32 G HN 0.703 nan 8.290 nan 0.000 0.530 33 K N 0.887 121.276 120.400 -0.017 0.000 2.426 33 K HA 0.575 4.905 4.320 0.017 0.000 0.254 33 K C -2.898 173.654 176.600 -0.081 0.000 0.936 33 K CA -2.381 53.811 56.287 -0.158 0.000 0.801 33 K CB 2.369 34.615 32.500 -0.423 0.000 1.139 33 K HN -0.067 nan 8.250 nan 0.000 0.424 34 P HA -0.043 nan 4.420 nan 0.000 0.264 34 P C 0.763 178.015 177.300 -0.081 0.000 1.183 34 P CA 0.107 63.138 63.100 -0.116 0.000 0.763 34 P CB 0.536 32.098 31.700 -0.230 0.000 0.807 35 L N 2.974 124.244 121.223 0.079 0.000 2.051 35 L HA -0.211 4.139 4.340 0.017 0.000 0.214 35 L C 2.353 179.277 176.870 0.091 0.000 1.076 35 L CA 1.792 56.684 54.840 0.087 0.000 0.758 35 L CB -0.868 41.225 42.059 0.056 0.000 0.890 35 L HN 0.640 nan 8.230 nan 0.000 0.433 36 W N 0.221 121.585 121.300 0.107 0.000 2.425 36 W HA -0.198 4.471 4.660 0.016 0.000 0.277 36 W C 2.045 178.619 176.519 0.091 0.000 1.231 36 W CA 0.974 58.385 57.345 0.110 0.000 1.248 36 W CB -0.720 28.863 29.460 0.206 0.000 1.117 36 W HN 0.232 nan 8.180 nan 0.000 0.568 37 Q N 0.199 119.416 119.800 -0.972 0.000 2.245 37 Q HA -0.139 4.211 4.340 0.017 0.000 0.201 37 Q C 2.287 178.024 176.000 -0.438 0.000 0.955 37 Q CA 1.516 56.723 55.803 -0.993 0.000 0.870 37 Q CB -0.686 27.325 28.738 -1.212 0.000 0.945 37 Q HN 0.296 nan 8.270 nan 0.000 0.461 38 H N -0.950 117.935 119.070 -0.310 0.000 2.290 38 H HA -0.131 4.435 4.556 0.016 0.000 0.298 38 H C 1.975 177.213 175.328 -0.150 0.000 1.087 38 H CA 1.908 57.828 56.048 -0.213 0.000 1.291 38 H CB -0.030 29.587 29.762 -0.241 0.000 1.369 38 H HN 0.180 nan 8.280 nan 0.000 0.492 39 V N 1.131 121.062 119.914 0.027 0.000 2.295 39 V HA -0.248 3.882 4.120 0.017 0.000 0.246 39 V C 2.893 179.008 176.094 0.034 0.000 1.049 39 V CA 1.576 63.894 62.300 0.030 0.000 1.024 39 V CB -1.060 30.808 31.823 0.075 0.000 0.648 39 V HN 0.469 nan 8.190 nan 0.000 0.447 40 A N -0.012 122.843 122.820 0.058 0.000 1.908 40 A HA -0.277 4.053 4.320 0.017 0.000 0.218 40 A C 1.983 179.568 177.584 0.002 0.000 1.181 40 A CA 2.201 54.283 52.037 0.074 0.000 0.627 40 A CB -0.689 18.406 19.000 0.160 0.000 0.818 40 A HN 0.548 nan 8.150 nan 0.000 0.445 41 D N -0.077 120.285 120.400 -0.063 0.000 2.117 41 D HA -0.022 4.629 4.640 0.017 0.000 0.197 41 D C 2.246 178.525 176.300 -0.035 0.000 0.987 41 D CA 1.485 55.444 54.000 -0.069 0.000 0.829 41 D CB -0.451 40.270 40.800 -0.131 0.000 0.961 41 D HN 0.424 nan 8.370 nan 0.000 0.460 42 A N 0.642 123.446 122.820 -0.026 0.000 1.902 42 A HA -0.118 4.212 4.320 0.017 0.000 0.217 42 A C 2.375 179.958 177.584 -0.001 0.000 1.181 42 A CA 0.920 52.950 52.037 -0.011 0.000 0.623 42 A CB -0.789 18.203 19.000 -0.014 0.000 0.818 42 A HN 0.209 nan 8.150 nan 0.000 0.443 43 L N -1.269 119.957 121.223 0.005 0.000 2.083 43 L HA -0.164 4.186 4.340 0.017 0.000 0.209 43 L C 2.766 179.641 176.870 0.008 0.000 1.083 43 L CA 1.338 56.184 54.840 0.010 0.000 0.752 43 L CB -0.428 41.642 42.059 0.017 0.000 0.899 43 L HN 0.416 nan 8.230 nan 0.000 0.433 44 M N -1.181 118.423 119.600 0.007 0.000 2.394 44 M HA -0.126 4.364 4.480 0.017 0.000 0.264 44 M C 2.060 178.364 176.300 0.006 0.000 1.073 44 M CA 1.275 56.580 55.300 0.008 0.000 1.111 44 M CB -0.336 32.269 32.600 0.008 0.000 1.401 44 M HN 0.196 nan 8.290 nan 0.000 0.448 45 T N 0.103 114.658 114.554 0.002 0.000 2.904 45 T HA -0.120 4.240 4.350 0.017 0.000 0.267 45 T C 1.691 176.396 174.700 0.007 0.000 1.059 45 T CA 1.134 63.235 62.100 0.003 0.000 1.137 45 T CB -0.036 68.833 68.868 0.001 0.000 0.879 45 T HN 0.492 nan 8.240 nan 0.000 0.467 46 Q N -0.413 119.392 119.800 0.009 0.000 2.391 46 Q HA 0.328 4.678 4.340 0.017 0.000 0.211 46 Q C -0.068 175.936 176.000 0.006 0.000 0.908 46 Q CA 0.375 56.184 55.803 0.009 0.000 0.920 46 Q CB 0.544 29.290 28.738 0.013 0.000 1.056 46 Q HN 0.387 nan 8.270 nan 0.000 0.523 47 L N -0.789 120.439 121.223 0.009 0.000 2.431 47 L HA 0.348 4.698 4.340 0.017 0.000 0.266 47 L C 0.466 177.353 176.870 0.028 0.000 0.978 47 L CA -0.435 54.413 54.840 0.013 0.000 0.822 47 L CB 2.167 44.230 42.059 0.007 0.000 1.310 47 L HN -0.132 nan 8.230 nan 0.000 0.409 48 S N -0.682 115.044 115.700 0.043 0.000 2.368 48 S HA -0.121 4.359 4.470 0.017 0.000 0.224 48 S C 0.262 174.931 174.600 0.115 0.000 1.029 48 S CA 1.111 59.349 58.200 0.063 0.000 0.988 48 S CB -0.171 63.062 63.200 0.054 0.000 0.838 48 S HN 0.650 nan 8.310 nan 0.000 0.462 49 H N 0.420 119.490 119.070 0.001 0.000 2.539 49 H HA 0.625 5.191 4.556 0.017 0.000 0.332 49 H C -1.400 173.937 175.328 0.015 0.000 1.031 49 H CA -0.447 55.608 56.048 0.010 0.000 1.206 49 H CB 0.792 30.556 29.762 0.003 0.000 1.446 49 H HN -0.105 nan 8.280 nan 0.000 0.496 50 V N 6.847 126.612 119.914 -0.248 0.000 2.686 50 V HA 0.439 4.569 4.120 0.017 0.000 0.306 50 V C -0.525 175.429 176.094 -0.233 0.000 1.065 50 V CA -0.606 61.576 62.300 -0.197 0.000 0.894 50 V CB 1.657 33.451 31.823 -0.049 0.000 1.004 50 V HN 0.761 nan 8.190 nan 0.000 0.424 51 V N 2.885 122.684 119.914 -0.191 0.000 3.126 51 V HA 0.909 5.040 4.120 0.017 0.000 0.314 51 V C -0.859 175.202 176.094 -0.055 0.000 1.138 51 V CA -0.828 61.401 62.300 -0.119 0.000 1.034 51 V CB 2.316 34.065 31.823 -0.123 0.000 1.075 51 V HN 0.504 nan 8.190 nan 0.000 0.442 52 V N 2.021 121.894 119.914 -0.069 0.000 2.540 52 V HA 0.484 4.614 4.120 0.017 0.000 0.302 52 V C -0.460 175.541 176.094 -0.156 0.000 1.035 52 V CA -0.456 61.759 62.300 -0.143 0.000 0.873 52 V CB 1.531 33.184 31.823 -0.284 0.000 0.992 52 V HN 1.053 nan 8.190 nan 0.000 0.428 53 N N 3.454 122.069 118.700 -0.142 0.000 2.420 53 N HA 0.652 5.402 4.740 0.017 0.000 0.249 53 N C -0.559 174.818 175.510 -0.221 0.000 1.033 53 N CA 0.131 53.108 53.050 -0.121 0.000 0.944 53 N CB 1.213 39.673 38.487 -0.045 0.000 1.113 53 N HN 0.984 nan 8.380 nan 0.000 0.502 54 A N 3.450 126.144 122.820 -0.210 0.000 2.549 54 A HA 0.515 4.845 4.320 0.017 0.000 0.297 54 A C -0.365 177.155 177.584 -0.107 0.000 1.061 54 A CA -0.770 51.131 52.037 -0.227 0.000 0.690 54 A CB 1.192 19.972 19.000 -0.367 0.000 1.287 54 A HN 0.756 nan 8.150 nan 0.000 0.402 55 N N 0.092 118.738 118.700 -0.089 0.000 2.143 55 N HA 0.166 4.916 4.740 0.017 0.000 0.222 55 N C -0.351 175.099 175.510 -0.099 0.000 1.264 55 N CA 0.278 53.281 53.050 -0.078 0.000 0.897 55 N CB 1.035 39.475 38.487 -0.078 0.000 1.092 55 N HN 0.642 nan 8.380 nan 0.000 0.516 56 R N -0.159 120.267 120.500 -0.123 0.000 2.774 56 R HA 0.312 4.662 4.340 0.017 0.000 0.272 56 R C -0.494 175.695 176.300 -0.185 0.000 1.000 56 R CA -0.642 55.282 56.100 -0.292 0.000 0.906 56 R CB 1.338 31.297 30.300 -0.568 0.000 1.227 56 R HN 0.168 nan 8.270 nan 0.000 0.468 57 H N 0.395 119.465 119.070 -0.001 0.000 2.776 57 H HA -0.188 4.378 4.556 0.017 0.000 0.300 57 H C 0.555 175.826 175.328 -0.096 0.000 1.161 57 H CA 0.882 56.871 56.048 -0.099 0.000 1.147 57 H CB -1.482 28.140 29.762 -0.234 0.000 1.366 57 H HN 0.638 nan 8.280 nan 0.000 0.397 58 Q N 0.625 120.479 119.800 0.090 0.000 2.112 58 Q HA -0.146 4.204 4.340 0.017 0.000 0.206 58 Q C 2.333 178.364 176.000 0.052 0.000 0.987 58 Q CA 1.901 57.774 55.803 0.117 0.000 0.858 58 Q CB -0.071 28.698 28.738 0.053 0.000 0.905 58 Q HN 0.672 nan 8.270 nan 0.000 0.420 59 E N 0.131 120.336 120.200 0.008 0.000 2.160 59 E HA -0.200 4.160 4.350 0.017 0.000 0.195 59 E C 1.752 178.325 176.600 -0.045 0.000 0.991 59 E CA 0.924 57.320 56.400 -0.006 0.000 0.810 59 E CB -0.055 29.642 29.700 -0.005 0.000 0.742 59 E HN 0.409 nan 8.360 nan 0.000 0.466 60 I N -0.158 120.323 120.570 -0.148 0.000 2.202 60 I HA -0.283 3.897 4.170 0.017 0.000 0.242 60 I C 1.920 177.900 176.117 -0.228 0.000 1.091 60 I CA 1.158 62.323 61.300 -0.225 0.000 1.368 60 I CB -0.367 37.375 38.000 -0.430 0.000 1.058 60 I HN 0.178 nan 8.210 nan 0.000 0.410 61 Y N 0.424 120.596 120.300 -0.213 0.000 2.163 61 Y HA -0.278 4.282 4.550 0.017 0.000 0.288 61 Y C 2.809 178.664 175.900 -0.075 0.000 1.136 61 Y CA 1.320 59.187 58.100 -0.388 0.000 1.147 61 Y CB -0.442 37.701 38.460 -0.527 0.000 0.987 61 Y HN 0.178 nan 8.280 nan 0.000 0.509 62 Q N 0.433 120.292 119.800 0.098 0.000 2.170 62 Q HA -0.183 4.167 4.340 0.017 0.000 0.203 62 Q C 2.291 178.347 176.000 0.092 0.000 0.976 62 Q CA 1.168 57.024 55.803 0.088 0.000 0.858 62 Q CB -0.234 28.539 28.738 0.059 0.000 0.907 62 Q HN 0.501 nan 8.270 nan 0.000 0.433 63 A N -0.362 122.506 122.820 0.081 0.000 2.125 63 A HA -0.079 4.251 4.320 0.017 0.000 0.219 63 A C 1.997 179.647 177.584 0.111 0.000 1.156 63 A CA 1.344 53.429 52.037 0.080 0.000 0.671 63 A CB -0.213 18.819 19.000 0.055 0.000 0.794 63 A HN 0.294 nan 8.150 nan 0.000 0.459 64 S N -1.618 114.194 115.700 0.186 0.000 2.603 64 S HA 0.346 4.826 4.470 0.017 0.000 0.220 64 S C 1.307 175.992 174.600 0.143 0.000 0.967 64 S CA 0.833 59.149 58.200 0.194 0.000 0.920 64 S CB -0.086 63.345 63.200 0.385 0.000 0.773 64 S HN 1.549 nan 8.310 nan 0.000 0.529 65 G N 0.951 109.823 108.800 0.120 0.000 2.134 65 G HA2 -0.185 3.785 3.960 0.017 0.000 0.209 65 G HA3 -0.185 3.785 3.960 0.017 0.000 0.209 65 G C -0.205 174.755 174.900 0.099 0.000 0.993 65 G CA -0.340 44.816 45.100 0.092 0.000 0.669 65 G HN 0.428 nan 8.290 nan 0.000 0.519 66 L N 0.297 121.592 121.223 0.121 0.000 2.329 66 L HA 0.546 4.896 4.340 0.017 0.000 0.279 66 L C 0.697 177.609 176.870 0.070 0.000 1.014 66 L CA -1.066 53.834 54.840 0.098 0.000 0.814 66 L CB 1.836 43.980 42.059 0.142 0.000 1.257 66 L HN 0.151 nan 8.230 nan 0.000 0.424 67 K N 2.075 122.502 120.400 0.044 0.000 2.350 67 K HA 0.369 4.699 4.320 0.017 0.000 0.279 67 K C -1.047 175.560 176.600 0.013 0.000 1.027 67 K CA -0.405 55.905 56.287 0.039 0.000 0.969 67 K CB 1.032 33.566 32.500 0.057 0.000 0.954 67 K HN 0.362 nan 8.250 nan 0.000 0.474 68 V N 6.556 126.479 119.914 0.014 0.000 2.398 68 V HA 0.332 4.462 4.120 0.017 0.000 0.286 68 V C 0.030 176.117 176.094 -0.012 0.000 1.026 68 V CA -0.728 61.564 62.300 -0.014 0.000 0.868 68 V CB 1.263 33.089 31.823 0.004 0.000 0.982 68 V HN 0.683 nan 8.190 nan 0.000 0.443 69 I N 4.649 125.201 120.570 -0.030 0.000 2.330 69 I HA 0.389 4.569 4.170 0.017 0.000 0.289 69 I C 0.342 176.435 176.117 -0.039 0.000 1.001 69 I CA -0.338 60.950 61.300 -0.021 0.000 1.193 69 I CB 1.248 39.242 38.000 -0.009 0.000 1.345 69 I HN 0.645 nan 8.210 nan 0.000 0.461 70 E N 4.516 124.697 120.200 -0.032 0.000 2.283 70 E HA 0.221 4.581 4.350 0.017 0.000 0.271 70 E C -0.925 175.650 176.600 -0.042 0.000 1.031 70 E CA -0.896 55.478 56.400 -0.042 0.000 0.868 70 E CB 1.198 30.876 29.700 -0.036 0.000 1.094 70 E HN 0.400 nan 8.360 nan 0.000 0.401 71 D N 0.428 120.798 120.400 -0.051 0.000 2.354 71 D HA 0.155 4.805 4.640 0.017 0.000 0.238 71 D C 0.402 176.671 176.300 -0.051 0.000 1.250 71 D CA 0.508 54.478 54.000 -0.050 0.000 0.911 71 D CB 1.033 41.799 40.800 -0.056 0.000 1.163 71 D HN 0.381 nan 8.370 nan 0.000 0.456 72 S N -1.648 114.024 115.700 -0.046 0.000 4.186 72 S HA -0.161 4.319 4.470 0.017 0.000 0.443 72 S C 0.642 175.193 174.600 -0.081 0.000 1.862 72 S CA 0.030 58.184 58.200 -0.076 0.000 4.224 72 S CB -1.249 61.889 63.200 -0.104 0.000 0.211 72 S HN 0.572 nan 8.310 nan 0.000 0.459 73 L N -1.195 119.969 121.223 -0.099 0.000 2.562 73 L HA -0.290 4.060 4.340 0.017 0.000 0.425 73 L C 1.225 177.977 176.870 -0.197 0.000 0.852 73 L CA 1.651 56.427 54.840 -0.108 0.000 3.307 73 L CB -1.704 40.317 42.059 -0.062 0.000 0.645 73 L HN 0.980 nan 8.230 nan 0.000 0.799 74 A N -1.366 121.229 122.820 -0.374 0.000 2.469 74 A HA 0.322 4.652 4.320 0.017 0.000 0.245 74 A C 0.772 178.017 177.584 -0.566 0.000 1.221 74 A CA 0.972 52.673 52.037 -0.560 0.000 0.946 74 A CB 0.369 18.812 19.000 -0.928 0.000 1.049 74 A HN 0.641 nan 8.150 nan 0.000 0.529 75 D N -1.505 118.654 120.400 -0.400 0.000 2.873 75 D HA -0.172 4.478 4.640 0.017 0.000 0.228 75 D C -0.671 175.497 176.300 -0.219 0.000 1.122 75 D CA 0.544 54.395 54.000 -0.247 0.000 0.758 75 D CB -2.176 38.514 40.800 -0.185 0.000 1.094 75 D HN 0.572 nan 8.370 nan 0.000 0.434 76 Y N 0.131 120.393 120.300 -0.064 0.000 2.357 76 Y HA 0.397 4.957 4.550 0.017 0.000 0.340 76 Y C -1.030 174.826 175.900 -0.074 0.000 1.260 76 Y CA -1.205 56.851 58.100 -0.072 0.000 1.425 76 Y CB 0.399 38.809 38.460 -0.083 0.000 1.326 76 Y HN 0.015 nan 8.280 nan 0.000 0.580 77 P HA 0.374 nan 4.420 nan 0.000 0.290 77 P C -0.026 177.271 177.300 -0.005 0.000 1.275 77 P CA 0.069 63.184 63.100 0.026 0.000 0.841 77 P CB 1.719 33.424 31.700 0.009 0.000 1.042 78 G N 3.615 112.399 108.800 -0.027 0.000 2.782 78 G HA2 -0.170 3.800 3.960 0.017 0.000 0.228 78 G HA3 -0.170 3.800 3.960 0.017 0.000 0.228 78 G C -2.013 172.840 174.900 -0.078 0.000 1.372 78 G CA -0.276 44.794 45.100 -0.050 0.000 0.862 78 G HN 0.352 nan 8.290 nan 0.000 0.547 79 P HA -0.011 nan 4.420 nan 0.000 0.218 79 P C 2.290 179.463 177.300 -0.212 0.000 1.148 79 P CA 1.341 64.355 63.100 -0.144 0.000 0.822 79 P CB -0.026 31.591 31.700 -0.139 0.000 0.784 80 L N -0.879 120.222 121.223 -0.204 0.000 2.083 80 L HA -0.167 4.183 4.340 0.017 0.000 0.209 80 L C 2.545 179.266 176.870 -0.250 0.000 1.083 80 L CA 1.500 56.169 54.840 -0.285 0.000 0.752 80 L CB -1.224 40.660 42.059 -0.293 0.000 0.899 80 L HN -0.040 nan 8.230 nan 0.000 0.433 81 A N 0.477 123.210 122.820 -0.145 0.000 1.908 81 A HA -0.167 4.163 4.320 0.017 0.000 0.218 81 A C 2.408 179.942 177.584 -0.083 0.000 1.181 81 A CA 1.921 53.927 52.037 -0.051 0.000 0.627 81 A CB -1.244 17.779 19.000 0.038 0.000 0.818 81 A HN 0.451 nan 8.150 nan 0.000 0.445 82 G N -0.859 107.866 108.800 -0.125 0.000 2.402 82 G HA2 -0.177 3.793 3.960 0.017 0.000 0.216 82 G HA3 -0.177 3.793 3.960 0.017 0.000 0.216 82 G C 1.646 176.444 174.900 -0.171 0.000 1.162 82 G CA 1.105 46.132 45.100 -0.122 0.000 0.777 82 G HN 0.470 nan 8.290 nan 0.000 0.539 83 M N -0.360 119.026 119.600 -0.356 0.000 2.080 83 M HA -0.017 4.473 4.480 0.017 0.000 0.260 83 M C 2.437 178.596 176.300 -0.235 0.000 1.068 83 M CA 1.095 56.067 55.300 -0.547 0.000 1.109 83 M CB -0.362 31.705 32.600 -0.888 0.000 1.342 83 M HN 0.271 nan 8.290 nan 0.000 0.405 84 L N -0.156 120.941 121.223 -0.210 0.000 2.056 84 L HA -0.079 4.271 4.340 0.017 0.000 0.207 84 L C 2.388 179.207 176.870 -0.085 0.000 1.078 84 L CA 1.792 56.548 54.840 -0.140 0.000 0.749 84 L CB -0.709 41.272 42.059 -0.129 0.000 0.901 84 L HN 0.130 nan 8.230 nan 0.000 0.433 85 S N -0.991 114.670 115.700 -0.064 0.000 2.370 85 S HA -0.184 4.296 4.470 0.017 0.000 0.226 85 S C 1.965 176.533 174.600 -0.052 0.000 1.033 85 S CA 1.541 59.717 58.200 -0.041 0.000 1.011 85 S CB -0.467 62.711 63.200 -0.037 0.000 0.852 85 S HN 0.361 nan 8.310 nan 0.000 0.457 86 V N 2.017 121.891 119.914 -0.066 0.000 2.358 86 V HA -0.172 3.958 4.120 0.017 0.000 0.246 86 V C 2.217 178.165 176.094 -0.245 0.000 1.047 86 V CA 1.671 63.910 62.300 -0.101 0.000 1.035 86 V CB -0.606 31.200 31.823 -0.029 0.000 0.658 86 V HN 0.492 nan 8.190 nan 0.000 0.452 87 M N -0.816 118.593 119.600 -0.317 0.000 2.159 87 M HA -0.224 4.266 4.480 0.017 0.000 0.263 87 M C 2.259 178.518 176.300 -0.068 0.000 1.063 87 M CA 1.708 56.829 55.300 -0.297 0.000 1.110 87 M CB -0.455 32.026 32.600 -0.200 0.000 1.374 87 M HN 0.372 nan 8.290 nan 0.000 0.411 88 Q N -0.041 119.730 119.800 -0.047 0.000 2.297 88 Q HA -0.142 4.208 4.340 0.017 0.000 0.204 88 Q C 1.254 177.263 176.000 0.015 0.000 0.962 88 Q CA 0.938 56.738 55.803 -0.004 0.000 0.879 88 Q CB 0.098 28.834 28.738 -0.004 0.000 0.947 88 Q HN 0.638 nan 8.270 nan 0.000 0.462 89 Q N -0.720 119.089 119.800 0.015 0.000 2.189 89 Q HA 0.146 4.496 4.340 0.017 0.000 0.223 89 Q C -0.381 175.669 176.000 0.084 0.000 0.828 89 Q CA 0.057 55.884 55.803 0.039 0.000 0.967 89 Q CB 1.196 29.948 28.738 0.024 0.000 1.139 89 Q HN 0.060 nan 8.270 nan 0.000 0.497 90 E N -0.192 120.083 120.200 0.126 0.000 2.293 90 E HA 0.409 4.769 4.350 0.017 0.000 0.270 90 E C -0.560 176.209 176.600 0.283 0.000 0.879 90 E CA -0.369 56.175 56.400 0.241 0.000 0.756 90 E CB 1.925 31.866 29.700 0.402 0.000 1.208 90 E HN 0.065 nan 8.360 nan 0.000 0.428 91 A N 2.313 125.256 122.820 0.205 0.000 2.178 91 A HA 0.220 4.550 4.320 0.017 0.000 0.211 91 A C 1.109 178.753 177.584 0.101 0.000 1.157 91 A CA 0.704 52.823 52.037 0.138 0.000 0.780 91 A CB -0.154 18.884 19.000 0.063 0.000 0.828 91 A HN 0.504 nan 8.150 nan 0.000 0.476 92 G N -0.820 108.008 108.800 0.046 0.000 2.732 92 G HA2 0.197 4.167 3.960 0.017 0.000 0.244 92 G HA3 0.197 4.167 3.960 0.017 0.000 0.244 92 G C 0.561 175.358 174.900 -0.171 0.000 1.226 92 G CA 0.347 45.346 45.100 -0.169 0.000 0.860 92 G HN 0.463 nan 8.290 nan 0.000 0.583 93 E N -0.587 119.508 120.200 -0.176 0.000 2.112 93 E HA 0.004 4.364 4.350 0.017 0.000 0.190 93 E C -0.271 176.078 176.600 -0.418 0.000 0.979 93 E CA 0.238 56.493 56.400 -0.242 0.000 0.814 93 E CB 0.188 29.748 29.700 -0.233 0.000 0.762 93 E HN 0.498 nan 8.360 nan 0.000 0.460 94 W N -0.688 120.414 121.300 -0.329 0.000 2.819 94 W HA 0.482 5.142 4.660 0.001 0.000 0.337 94 W C -1.172 174.959 176.519 -0.647 0.000 1.077 94 W CA -0.812 56.369 57.345 -0.274 0.000 1.226 94 W CB 1.144 30.519 29.460 -0.142 0.000 1.419 94 W HN -0.164 nan 8.180 nan 0.000 0.502 95 F N 3.374 123.444 119.950 0.199 0.000 2.540 95 F HA 0.497 5.038 4.527 0.022 0.000 0.317 95 F C -0.586 175.122 175.800 -0.153 0.000 1.104 95 F CA -1.182 56.740 58.000 -0.130 0.000 0.913 95 F CB 1.479 40.219 39.000 -0.432 0.000 1.170 95 F HN -0.066 nan 8.300 nan 0.000 0.450 96 L N 4.572 125.745 121.223 -0.083 0.000 2.295 96 L HA 0.568 4.919 4.340 0.017 0.000 0.281 96 L C -1.442 175.368 176.870 -0.100 0.000 1.018 96 L CA -0.530 54.301 54.840 -0.015 0.000 0.841 96 L CB -0.178 41.892 42.059 0.017 0.000 1.218 96 L HN 0.382 nan 8.230 nan 0.000 0.424 97 F N 4.030 124.071 119.950 0.150 0.000 2.375 97 F HA 0.589 5.126 4.527 0.018 0.000 0.333 97 F C 0.546 176.390 175.800 0.074 0.000 1.104 97 F CA -0.075 57.984 58.000 0.099 0.000 1.149 97 F CB 1.396 40.444 39.000 0.079 0.000 1.190 97 F HN 0.530 nan 8.300 nan 0.000 0.533 98 C N 5.305 124.756 119.300 0.252 0.000 2.891 98 C HA 0.526 4.996 4.460 0.017 0.000 0.342 98 C C -2.549 172.519 174.990 0.129 0.000 1.126 98 C CA -1.788 57.326 59.018 0.160 0.000 1.322 98 C CB 1.692 29.496 27.740 0.106 0.000 1.763 98 C HN 0.580 nan 8.230 nan 0.000 0.491 99 P HA 0.170 nan 4.420 nan 0.000 0.273 99 P C 0.892 178.241 177.300 0.082 0.000 1.250 99 P CA 0.039 63.186 63.100 0.078 0.000 0.793 99 P CB 0.323 32.064 31.700 0.069 0.000 1.011 100 C N -1.159 118.194 119.300 0.088 0.000 2.491 100 C HA 0.055 4.525 4.460 0.017 0.000 0.277 100 C C 1.160 176.216 174.990 0.109 0.000 1.455 100 C CA 0.608 59.711 59.018 0.142 0.000 1.758 100 C CB -1.870 25.975 27.740 0.173 0.000 1.745 100 C HN 0.573 nan 8.230 nan 0.000 0.558 101 D N 0.543 120.976 120.400 0.055 0.000 2.538 101 D HA 0.063 4.713 4.640 0.017 0.000 0.231 101 D C 0.376 176.641 176.300 -0.059 0.000 1.229 101 D CA 0.232 54.236 54.000 0.008 0.000 0.828 101 D CB -0.707 40.112 40.800 0.032 0.000 1.035 101 D HN 0.576 nan 8.370 nan 0.000 0.495 102 T N -1.167 113.344 114.554 -0.071 0.000 3.378 102 T HA 0.337 4.697 4.350 0.017 0.000 0.359 102 T C -1.839 172.717 174.700 -0.240 0.000 1.815 102 T CA -1.357 60.664 62.100 -0.132 0.000 1.509 102 T CB 1.626 70.472 68.868 -0.036 0.000 1.049 102 T HN -0.185 nan 8.240 nan 0.000 0.705 103 P HA -0.017 nan 4.420 nan 0.000 0.233 103 P C 0.267 177.243 177.300 -0.540 0.000 1.167 103 P CA 0.488 63.260 63.100 -0.548 0.000 0.770 103 P CB -0.131 30.996 31.700 -0.955 0.000 0.837 104 Y N 0.694 120.821 120.300 -0.287 0.000 2.571 104 Y HA 0.229 4.789 4.550 0.016 0.000 0.275 104 Y C 1.508 177.198 175.900 -0.349 0.000 1.179 104 Y CA -1.194 56.734 58.100 -0.287 0.000 1.242 104 Y CB -0.543 37.706 38.460 -0.352 0.000 1.126 104 Y HN -0.115 nan 8.280 nan 0.000 0.524 105 I N 0.822 121.237 120.570 -0.258 0.000 2.880 105 I HA 0.076 4.257 4.170 0.017 0.000 0.296 105 I C -2.226 173.759 176.117 -0.220 0.000 1.220 105 I CA -1.878 59.192 61.300 -0.383 0.000 1.435 105 I CB 0.052 37.919 38.000 -0.221 0.000 1.339 105 I HN -0.097 nan 8.210 nan 0.000 0.583 106 P HA 0.239 nan 4.420 nan 0.000 0.276 106 P C -2.223 175.107 177.300 0.050 0.000 1.244 106 P CA -1.672 61.422 63.100 -0.009 0.000 0.801 106 P CB 0.341 32.133 31.700 0.152 0.000 1.006 107 P HA -0.079 nan 4.420 nan 0.000 0.233 107 P C 0.358 177.711 177.300 0.089 0.000 1.167 107 P CA 1.246 64.385 63.100 0.066 0.000 0.770 107 P CB -0.057 31.677 31.700 0.056 0.000 0.837 108 D N -1.284 119.207 120.400 0.152 0.000 2.501 108 D HA 0.010 4.660 4.640 0.017 0.000 0.226 108 D C 1.507 177.939 176.300 0.219 0.000 1.198 108 D CA -0.551 53.550 54.000 0.167 0.000 0.830 108 D CB -0.699 40.220 40.800 0.198 0.000 1.014 108 D HN -0.041 nan 8.370 nan 0.000 0.496 109 L N 1.576 122.911 121.223 0.187 0.000 1.971 109 L HA -0.103 4.247 4.340 0.017 0.000 0.215 109 L C 2.284 179.266 176.870 0.186 0.000 1.072 109 L CA 2.449 57.404 54.840 0.193 0.000 0.758 109 L CB -0.935 41.157 42.059 0.055 0.000 0.889 109 L HN 0.131 nan 8.230 nan 0.000 0.433 110 A N -0.754 122.123 122.820 0.095 0.000 1.902 110 A HA -0.081 4.249 4.320 0.017 0.000 0.217 110 A C 2.426 180.032 177.584 0.036 0.000 1.181 110 A CA 1.999 54.062 52.037 0.044 0.000 0.623 110 A CB -1.256 17.747 19.000 0.005 0.000 0.818 110 A HN 0.623 nan 8.150 nan 0.000 0.443 111 A N -0.385 122.464 122.820 0.049 0.000 1.877 111 A HA -0.162 4.168 4.320 0.017 0.000 0.216 111 A C 2.278 179.900 177.584 0.063 0.000 1.186 111 A CA 1.791 53.845 52.037 0.028 0.000 0.620 111 A CB -0.484 18.527 19.000 0.018 0.000 0.822 111 A HN 0.555 nan 8.150 nan 0.000 0.443 112 R N -0.473 120.093 120.500 0.110 0.000 2.075 112 R HA -0.004 4.346 4.340 0.017 0.000 0.232 112 R C 2.032 178.392 176.300 0.100 0.000 1.126 112 R CA 1.287 57.427 56.100 0.066 0.000 0.963 112 R CB -0.387 29.839 30.300 -0.122 0.000 0.858 112 R HN 0.503 nan 8.270 nan 0.000 0.435 113 L N 0.799 122.152 121.223 0.216 0.000 2.012 113 L HA -0.228 4.122 4.340 0.017 0.000 0.210 113 L C 2.301 179.179 176.870 0.013 0.000 1.073 113 L CA 1.744 56.671 54.840 0.145 0.000 0.748 113 L CB -0.562 41.584 42.059 0.144 0.000 0.891 113 L HN 0.319 nan 8.230 nan 0.000 0.431 114 N N -0.731 117.949 118.700 -0.033 0.000 2.120 114 N HA -0.256 4.494 4.740 0.017 0.000 0.188 114 N C 1.945 177.427 175.510 -0.046 0.000 1.024 114 N CA 1.256 54.229 53.050 -0.128 0.000 0.852 114 N CB -0.069 38.292 38.487 -0.209 0.000 1.003 114 N HN 0.316 nan 8.380 nan 0.000 0.424 115 H N -0.284 118.740 119.070 -0.075 0.000 2.421 115 H HA 0.107 4.672 4.556 0.014 0.000 0.298 115 H C 0.991 176.297 175.328 -0.037 0.000 1.087 115 H CA 1.454 57.468 56.048 -0.057 0.000 1.330 115 H CB 0.093 29.823 29.762 -0.053 0.000 1.388 115 H HN 0.211 nan 8.280 nan 0.000 0.526 116 Q N 0.008 119.740 119.800 -0.113 0.000 2.280 116 Q HA 0.105 4.455 4.340 0.017 0.000 0.201 116 Q C 1.687 177.699 176.000 0.020 0.000 0.890 116 Q CA 0.020 55.754 55.803 -0.115 0.000 0.947 116 Q CB 0.291 29.003 28.738 -0.044 0.000 1.081 116 Q HN 0.522 nan 8.270 nan 0.000 0.502 117 R N 1.084 121.572 120.500 -0.020 0.000 2.115 117 R HA -0.038 4.312 4.340 0.017 0.000 0.230 117 R C 0.218 176.621 176.300 0.171 0.000 1.111 117 R CA 0.517 56.638 56.100 0.035 0.000 0.976 117 R CB 0.098 30.397 30.300 -0.001 0.000 0.870 117 R HN 0.152 nan 8.270 nan 0.000 0.445 118 K N 0.862 121.293 120.400 0.051 0.000 3.096 118 K HA -0.194 4.136 4.320 0.017 0.000 0.266 118 K C -0.793 175.848 176.600 0.069 0.000 1.043 118 K CA 0.767 57.072 56.287 0.030 0.000 0.758 118 K CB -1.184 31.305 32.500 -0.019 0.000 1.260 118 K HN 0.317 nan 8.250 nan 0.000 0.481 119 D N -3.463 116.984 120.400 0.078 0.000 3.077 119 D HA -0.217 4.433 4.640 0.017 0.000 0.217 119 D C 0.272 176.652 176.300 0.133 0.000 1.162 119 D CA 1.750 55.811 54.000 0.102 0.000 0.943 119 D CB -1.264 39.575 40.800 0.067 0.000 1.122 119 D HN 0.689 nan 8.370 nan 0.000 0.413 120 A N 0.608 123.523 122.820 0.157 0.000 2.351 120 A HA 0.482 4.812 4.320 0.017 0.000 0.257 120 A C -0.829 176.873 177.584 0.197 0.000 1.087 120 A CA -0.564 51.565 52.037 0.154 0.000 0.798 120 A CB 0.633 19.732 19.000 0.165 0.000 1.033 120 A HN -0.028 nan 8.150 nan 0.000 0.488 121 P HA 0.114 nan 4.420 nan 0.000 0.245 121 P C -0.038 177.384 177.300 0.203 0.000 1.206 121 P CA 0.654 63.838 63.100 0.139 0.000 0.781 121 P CB 0.202 31.921 31.700 0.032 0.000 0.994 122 V N 0.134 120.161 119.914 0.189 0.000 2.969 122 V HA 0.560 4.690 4.120 0.017 0.000 0.304 122 V C -1.582 174.583 176.094 0.119 0.000 1.192 122 V CA -0.953 61.482 62.300 0.224 0.000 0.962 122 V CB 2.521 34.478 31.823 0.224 0.000 1.045 122 V HN -0.101 nan 8.190 nan 0.000 0.428 123 V N 3.061 123.052 119.914 0.129 0.000 3.087 123 V HA 0.935 5.065 4.120 0.017 0.000 0.306 123 V C -1.096 175.083 176.094 0.141 0.000 1.187 123 V CA -0.589 61.651 62.300 -0.101 0.000 0.999 123 V CB 1.369 33.003 31.823 -0.316 0.000 1.049 123 V HN 1.625 nan 8.190 nan 0.000 0.431 124 W N 1.169 122.453 121.300 -0.026 0.000 3.032 124 W HA 0.903 5.572 4.660 0.016 0.000 0.341 124 W C -1.614 174.907 176.519 0.004 0.000 1.202 124 W CA -1.421 55.928 57.345 0.007 0.000 1.132 124 W CB 1.061 30.533 29.460 0.021 0.000 1.465 124 W HN 0.499 nan 8.180 nan 0.000 0.576 125 V N 2.060 122.030 119.914 0.093 0.000 2.583 125 V HA 0.162 4.292 4.120 0.017 0.000 0.287 125 V C -0.661 175.468 176.094 0.058 0.000 1.051 125 V CA -0.150 62.059 62.300 -0.152 0.000 1.010 125 V CB 0.417 31.793 31.823 -0.744 0.000 0.988 125 V HN 0.690 nan 8.190 nan 0.000 0.478 126 H N 2.973 122.024 119.070 -0.031 0.000 2.505 126 H HA 0.384 4.950 4.556 0.016 0.000 0.338 126 H C 0.324 175.673 175.328 0.036 0.000 1.057 126 H CA -0.791 55.299 56.048 0.070 0.000 1.202 126 H CB 1.331 31.131 29.762 0.065 0.000 1.466 126 H HN 0.780 nan 8.280 nan 0.000 0.499 127 D N 2.805 123.153 120.400 -0.086 0.000 2.328 127 D HA 0.137 4.787 4.640 0.017 0.000 0.221 127 D C 1.529 177.953 176.300 0.207 0.000 1.072 127 D CA 0.591 54.627 54.000 0.061 0.000 0.850 127 D CB 0.315 41.175 40.800 0.101 0.000 0.922 127 D HN 0.859 nan 8.370 nan 0.000 0.516 128 G N 0.183 109.188 108.800 0.341 0.000 2.284 128 G HA2 -0.293 3.677 3.960 0.017 0.000 0.216 128 G HA3 -0.293 3.677 3.960 0.017 0.000 0.216 128 G C 1.056 176.134 174.900 0.298 0.000 1.009 128 G CA 0.231 45.533 45.100 0.338 0.000 0.625 128 G HN 0.401 nan 8.290 nan 0.000 0.501 129 E N -0.012 120.263 120.200 0.126 0.000 2.290 129 E HA 0.172 4.532 4.350 0.017 0.000 0.199 129 E C 1.283 177.854 176.600 -0.049 0.000 0.912 129 E CA 0.778 57.231 56.400 0.087 0.000 0.924 129 E CB 0.622 30.367 29.700 0.074 0.000 0.901 129 E HN 0.757 nan 8.360 nan 0.000 0.487 130 R N 0.620 120.909 120.500 -0.351 0.000 2.752 130 R HA 0.355 4.705 4.340 0.017 0.000 0.271 130 R C -1.345 174.584 176.300 -0.618 0.000 1.026 130 R CA -0.803 55.057 56.100 -0.401 0.000 0.901 130 R CB 1.001 31.168 30.300 -0.222 0.000 1.243 130 R HN -0.260 nan 8.270 nan 0.000 0.463 131 D N 1.143 121.400 120.400 -0.240 0.000 2.341 131 D HA 0.158 4.808 4.640 0.017 0.000 0.245 131 D C -0.413 175.812 176.300 -0.126 0.000 1.106 131 D CA 0.199 54.229 54.000 0.050 0.000 0.905 131 D CB 0.856 41.818 40.800 0.269 0.000 1.202 131 D HN 0.432 nan 8.370 nan 0.000 0.426 132 H N 1.522 120.631 119.070 0.065 0.000 2.423 132 H HA 0.163 4.729 4.556 0.017 0.000 0.237 132 H C -1.688 173.662 175.328 0.036 0.000 1.391 132 H CA -1.493 54.556 56.048 0.000 0.000 1.453 132 H CB 1.507 31.231 29.762 -0.064 0.000 1.484 132 H HN 0.194 nan 8.280 nan 0.000 0.505 133 P HA -0.095 nan 4.420 nan 0.000 0.226 133 P C 1.507 178.763 177.300 -0.074 0.000 1.153 133 P CA 0.972 63.892 63.100 -0.299 0.000 0.777 133 P CB -0.004 31.368 31.700 -0.546 0.000 0.794 134 T N -3.715 110.836 114.554 -0.005 0.000 3.129 134 T HA 0.184 4.544 4.350 0.017 0.000 0.251 134 T C 0.803 175.575 174.700 0.120 0.000 1.117 134 T CA -0.018 62.095 62.100 0.022 0.000 1.034 134 T CB -0.732 68.132 68.868 -0.007 0.000 0.968 134 T HN 0.021 nan 8.240 nan 0.000 0.526 135 I N 2.439 123.101 120.570 0.152 0.000 2.316 135 I HA 0.615 4.795 4.170 0.017 0.000 0.286 135 I C 0.104 176.336 176.117 0.192 0.000 1.107 135 I CA -0.742 60.648 61.300 0.150 0.000 1.219 135 I CB 0.320 38.357 38.000 0.062 0.000 1.455 135 I HN 0.248 nan 8.210 nan 0.000 0.498 136 A N 5.836 128.816 122.820 0.268 0.000 2.449 136 A HA 0.767 5.097 4.320 0.017 0.000 0.302 136 A C -1.445 176.351 177.584 0.353 0.000 1.048 136 A CA -0.542 51.689 52.037 0.323 0.000 0.708 136 A CB 1.967 21.174 19.000 0.344 0.000 1.274 136 A HN 0.487 nan 8.150 nan 0.000 0.410 137 L N 2.664 124.068 121.223 0.301 0.000 2.265 137 L HA 0.713 5.063 4.340 0.017 0.000 0.289 137 L C -1.124 176.023 176.870 0.460 0.000 1.033 137 L CA -0.172 54.857 54.840 0.314 0.000 0.814 137 L CB 1.265 43.421 42.059 0.162 0.000 1.203 137 L HN 0.421 nan 8.230 nan 0.000 0.423 138 V N 5.433 125.690 119.914 0.571 0.000 2.531 138 V HA 0.447 4.577 4.120 0.017 0.000 0.301 138 V C -0.120 176.209 176.094 0.391 0.000 1.034 138 V CA -0.870 61.740 62.300 0.517 0.000 0.865 138 V CB 1.688 33.857 31.823 0.577 0.000 0.995 138 V HN 0.803 nan 8.190 nan 0.000 0.424 139 N N 3.600 122.279 118.700 -0.034 0.000 2.518 139 N HA 0.180 4.930 4.740 0.017 0.000 0.283 139 N C 1.259 176.667 175.510 -0.169 0.000 1.119 139 N CA -0.537 52.136 53.050 -0.627 0.000 0.983 139 N CB 1.527 39.439 38.487 -0.957 0.000 1.139 139 N HN 0.784 nan 8.380 nan 0.000 0.465 140 R N 2.628 123.056 120.500 -0.119 0.000 2.328 140 R HA 0.002 4.352 4.340 0.017 0.000 0.207 140 R C 1.388 177.682 176.300 -0.009 0.000 1.056 140 R CA 1.097 57.228 56.100 0.052 0.000 1.016 140 R CB -0.267 30.118 30.300 0.140 0.000 0.872 140 R HN 0.471 nan 8.270 nan 0.000 0.471 141 A N 2.556 125.326 122.820 -0.084 0.000 2.076 141 A HA -0.093 4.237 4.320 0.017 0.000 0.220 141 A C 2.097 179.682 177.584 0.001 0.000 1.160 141 A CA 1.290 53.298 52.037 -0.048 0.000 0.653 141 A CB -0.609 18.345 19.000 -0.077 0.000 0.801 141 A HN 0.646 nan 8.150 nan 0.000 0.455 142 I N -3.241 117.348 120.570 0.032 0.000 3.812 142 I HA 0.138 4.318 4.170 0.017 0.000 0.320 142 I C 1.514 177.706 176.117 0.124 0.000 1.276 142 I CA 0.825 62.185 61.300 0.100 0.000 1.164 142 I CB -0.248 37.836 38.000 0.140 0.000 1.009 142 I HN 0.402 nan 8.210 nan 0.000 0.431 143 E N 2.903 123.141 120.200 0.063 0.000 2.070 143 E HA -0.185 4.175 4.350 0.017 0.000 0.197 143 E C -0.568 176.048 176.600 0.026 0.000 1.004 143 E CA 1.916 58.333 56.400 0.029 0.000 0.805 143 E CB -0.834 28.878 29.700 0.019 0.000 0.744 143 E HN 0.386 nan 8.360 nan 0.000 0.451 144 P HA -0.135 nan 4.420 nan 0.000 0.216 144 P C 1.550 178.886 177.300 0.059 0.000 1.153 144 P CA 0.824 63.946 63.100 0.036 0.000 0.848 144 P CB -0.088 31.632 31.700 0.033 0.000 0.787 145 L N -0.929 120.357 121.223 0.105 0.000 2.046 145 L HA -0.136 4.214 4.340 0.017 0.000 0.208 145 L C 2.157 179.167 176.870 0.234 0.000 1.077 145 L CA 1.662 56.611 54.840 0.182 0.000 0.747 145 L CB -1.466 40.716 42.059 0.204 0.000 0.896 145 L HN -0.121 nan 8.230 nan 0.000 0.432 146 L N -1.163 120.129 121.223 0.115 0.000 2.046 146 L HA -0.169 4.181 4.340 0.017 0.000 0.208 146 L C 2.309 179.056 176.870 -0.206 0.000 1.077 146 L CA 1.759 56.417 54.840 -0.304 0.000 0.747 146 L CB -0.896 40.882 42.059 -0.468 0.000 0.896 146 L HN 0.359 nan 8.230 nan 0.000 0.432 147 L N -0.068 121.087 121.223 -0.113 0.000 2.012 147 L HA -0.240 4.110 4.340 0.017 0.000 0.210 147 L C 2.522 179.335 176.870 -0.095 0.000 1.073 147 L CA 2.292 57.065 54.840 -0.113 0.000 0.748 147 L CB -0.928 41.113 42.059 -0.030 0.000 0.891 147 L HN 0.564 nan 8.230 nan 0.000 0.431 148 E N -1.862 118.333 120.200 -0.009 0.000 2.077 148 E HA -0.317 4.043 4.350 0.017 0.000 0.193 148 E C 2.251 178.862 176.600 0.019 0.000 0.989 148 E CA 1.478 57.888 56.400 0.016 0.000 0.800 148 E CB -0.425 29.309 29.700 0.058 0.000 0.746 148 E HN 0.632 nan 8.360 nan 0.000 0.452 149 Y N 0.936 121.182 120.300 -0.090 0.000 2.181 149 Y HA -0.189 4.371 4.550 0.018 0.000 0.288 149 Y C 1.939 177.716 175.900 -0.206 0.000 1.146 149 Y CA 1.725 59.769 58.100 -0.093 0.000 1.164 149 Y CB -0.101 38.336 38.460 -0.038 0.000 0.982 149 Y HN 0.042 nan 8.280 nan 0.000 0.515 150 L N -0.437 120.625 121.223 -0.267 0.000 2.109 150 L HA -0.209 4.141 4.340 0.017 0.000 0.207 150 L C 2.417 178.980 176.870 -0.512 0.000 1.086 150 L CA 1.284 55.787 54.840 -0.563 0.000 0.760 150 L CB -0.548 40.900 42.059 -1.018 0.000 0.910 150 L HN 0.243 nan 8.230 nan 0.000 0.437 151 Q N -0.159 119.433 119.800 -0.347 0.000 2.170 151 Q HA -0.146 4.204 4.340 0.017 0.000 0.203 151 Q C 2.192 178.143 176.000 -0.082 0.000 0.976 151 Q CA 1.375 57.117 55.803 -0.101 0.000 0.858 151 Q CB -0.172 28.552 28.738 -0.023 0.000 0.907 151 Q HN 0.534 nan 8.270 nan 0.000 0.433 152 A N -0.113 122.626 122.820 -0.135 0.000 2.239 152 A HA 0.196 4.526 4.320 0.017 0.000 0.209 152 A C 1.512 179.004 177.584 -0.154 0.000 1.171 152 A CA 0.905 52.867 52.037 -0.125 0.000 0.768 152 A CB -0.392 18.530 19.000 -0.131 0.000 0.790 152 A HN 0.479 nan 8.150 nan 0.000 0.478 153 G N -1.067 107.626 108.800 -0.178 0.000 2.157 153 G HA2 -0.187 3.783 3.960 0.017 0.000 0.248 153 G HA3 -0.187 3.783 3.960 0.017 0.000 0.248 153 G C -0.165 174.589 174.900 -0.243 0.000 0.979 153 G CA 0.233 45.238 45.100 -0.158 0.000 0.650 153 G HN 0.479 nan 8.290 nan 0.000 0.529 154 E N -0.390 119.542 120.200 -0.446 0.000 2.313 154 E HA 0.604 4.964 4.350 0.017 0.000 0.272 154 E C 1.219 177.525 176.600 -0.490 0.000 1.038 154 E CA -0.364 55.648 56.400 -0.646 0.000 0.863 154 E CB 0.979 29.809 29.700 -1.451 0.000 1.060 154 E HN 0.526 nan 8.360 nan 0.000 0.402 155 R N 0.819 121.195 120.500 -0.207 0.000 2.612 155 R HA 0.163 4.513 4.340 0.017 0.000 0.260 155 R C 0.164 176.523 176.300 0.098 0.000 0.943 155 R CA -0.303 55.785 56.100 -0.020 0.000 1.036 155 R CB 0.694 30.966 30.300 -0.048 0.000 1.520 155 R HN 0.170 nan 8.270 nan 0.000 0.563 156 R N 1.578 122.166 120.500 0.147 0.000 2.421 156 R HA 0.055 4.405 4.340 0.017 0.000 0.305 156 R C 1.115 177.474 176.300 0.099 0.000 1.039 156 R CA -0.234 55.928 56.100 0.104 0.000 1.003 156 R CB 0.902 31.260 30.300 0.097 0.000 0.959 156 R HN -0.077 nan 8.270 nan 0.000 0.427 157 V N 4.211 124.109 119.914 -0.027 0.000 2.229 157 V HA -0.308 3.822 4.120 0.017 0.000 0.243 157 V C 2.266 178.248 176.094 -0.188 0.000 1.042 157 V CA 1.871 64.109 62.300 -0.105 0.000 1.000 157 V CB -0.441 31.285 31.823 -0.161 0.000 0.637 157 V HN 0.801 nan 8.190 nan 0.000 0.446 158 M N -0.302 119.123 119.600 -0.293 0.000 2.149 158 M HA -0.168 4.322 4.480 0.017 0.000 0.261 158 M C 2.068 178.202 176.300 -0.276 0.000 1.064 158 M CA 1.664 56.682 55.300 -0.470 0.000 1.102 158 M CB -0.185 32.138 32.600 -0.461 0.000 1.369 158 M HN 0.227 nan 8.290 nan 0.000 0.408 159 V N 0.198 120.042 119.914 -0.117 0.000 2.287 159 V HA -0.311 3.819 4.120 0.017 0.000 0.248 159 V C 2.088 178.101 176.094 -0.135 0.000 1.053 159 V CA 2.274 64.547 62.300 -0.045 0.000 1.027 159 V CB -0.971 30.902 31.823 0.083 0.000 0.646 159 V HN 0.579 nan 8.190 nan 0.000 0.447 160 F N 0.376 120.105 119.950 -0.370 0.000 2.069 160 F HA -0.242 4.295 4.527 0.016 0.000 0.298 160 F C 2.354 177.935 175.800 -0.365 0.000 1.113 160 F CA 2.101 59.688 58.000 -0.687 0.000 1.214 160 F CB -0.319 38.064 39.000 -1.028 0.000 0.978 160 F HN 0.047 nan 8.300 nan 0.000 0.474 161 M N -0.095 119.270 119.600 -0.392 0.000 2.159 161 M HA -0.201 4.290 4.480 0.017 0.000 0.263 161 M C 2.288 178.476 176.300 -0.187 0.000 1.063 161 M CA 1.652 56.753 55.300 -0.331 0.000 1.110 161 M CB -0.453 32.030 32.600 -0.196 0.000 1.374 161 M HN 0.102 nan 8.290 nan 0.000 0.411 162 R N 0.435 120.857 120.500 -0.130 0.000 2.075 162 R HA -0.113 4.237 4.340 0.017 0.000 0.232 162 R C 2.300 178.541 176.300 -0.099 0.000 1.126 162 R CA 1.308 57.414 56.100 0.009 0.000 0.963 162 R CB -0.648 29.680 30.300 0.047 0.000 0.858 162 R HN 0.429 nan 8.270 nan 0.000 0.435 163 L N 0.103 121.191 121.223 -0.224 0.000 2.201 163 L HA -0.009 4.341 4.340 0.017 0.000 0.212 163 L C 2.101 178.805 176.870 -0.276 0.000 1.105 163 L CA 1.542 56.252 54.840 -0.218 0.000 0.775 163 L CB -0.233 41.690 42.059 -0.226 0.000 0.913 163 L HN 0.058 nan 8.230 nan 0.000 0.440 164 A N -0.325 122.221 122.820 -0.457 0.000 2.206 164 A HA 0.289 4.619 4.320 0.017 0.000 0.211 164 A C 1.715 179.209 177.584 -0.149 0.000 1.158 164 A CA 0.675 52.491 52.037 -0.368 0.000 0.761 164 A CB -0.620 18.040 19.000 -0.567 0.000 0.801 164 A HN 0.858 nan 8.150 nan 0.000 0.473 165 G N -2.263 106.485 108.800 -0.086 0.000 2.144 165 G HA2 0.028 3.998 3.960 0.017 0.000 0.218 165 G HA3 0.028 3.998 3.960 0.017 0.000 0.218 165 G C 0.625 175.570 174.900 0.075 0.000 0.988 165 G CA 0.167 45.269 45.100 0.003 0.000 0.659 165 G HN 1.274 nan 8.290 nan 0.000 0.522 166 G N -0.291 108.569 108.800 0.100 0.000 2.547 166 G HA2 0.732 4.702 3.960 0.017 0.000 0.291 166 G HA3 0.732 4.702 3.960 0.017 0.000 0.291 166 G C -0.142 174.875 174.900 0.195 0.000 1.211 166 G CA 0.150 45.348 45.100 0.164 0.000 0.950 166 G HN 1.319 nan 8.290 nan 0.000 0.504 167 H N -2.212 116.760 119.070 -0.163 0.000 2.990 167 H HA 0.669 5.235 4.556 0.015 0.000 0.336 167 H C -0.638 173.911 175.328 -1.299 0.000 1.306 167 H CA -0.573 55.140 56.048 -0.558 0.000 1.118 167 H CB 1.149 30.749 29.762 -0.270 0.000 1.856 167 H HN 0.773 nan 8.280 nan 0.000 0.538 168 A N 1.117 123.188 122.820 -1.248 0.000 2.322 168 A HA 0.530 4.860 4.320 0.017 0.000 0.269 168 A C -0.334 177.019 177.584 -0.385 0.000 1.094 168 A CA -0.513 50.803 52.037 -1.200 0.000 0.807 168 A CB 0.701 19.329 19.000 -0.620 0.000 1.047 168 A HN 0.378 nan 8.150 nan 0.000 0.487 169 V N 2.295 122.057 119.914 -0.253 0.000 2.448 169 V HA 0.223 4.353 4.120 0.017 0.000 0.295 169 V C -0.454 175.696 176.094 0.093 0.000 1.025 169 V CA -0.647 61.637 62.300 -0.026 0.000 0.859 169 V CB 1.722 33.572 31.823 0.045 0.000 0.988 169 V HN 0.988 nan 8.190 nan 0.000 0.431 170 D N 3.277 123.686 120.400 0.015 0.000 2.358 170 D HA 0.164 4.814 4.640 0.017 0.000 0.258 170 D C -0.200 176.110 176.300 0.016 0.000 1.223 170 D CA 0.317 54.353 54.000 0.060 0.000 0.886 170 D CB 0.474 41.273 40.800 -0.002 0.000 1.120 170 D HN 0.372 nan 8.370 nan 0.000 0.482 171 F N 1.634 121.602 119.950 0.030 0.000 2.791 171 F HA 0.084 4.620 4.527 0.015 0.000 0.308 171 F C 2.136 178.071 175.800 0.225 0.000 1.138 171 F CA -0.263 57.788 58.000 0.086 0.000 1.294 171 F CB 0.084 39.032 39.000 -0.086 0.000 0.975 171 F HN 0.371 nan 8.300 nan 0.000 0.512 172 S N -0.806 115.076 115.700 0.304 0.000 2.440 172 S HA -0.218 4.262 4.470 0.017 0.000 0.238 172 S C 1.646 176.390 174.600 0.240 0.000 1.010 172 S CA 1.537 59.891 58.200 0.255 0.000 0.972 172 S CB -0.388 62.924 63.200 0.187 0.000 0.774 172 S HN 0.554 nan 8.310 nan 0.000 0.501 173 D N 0.422 120.971 120.400 0.249 0.000 2.349 173 D HA -0.112 4.538 4.640 0.017 0.000 0.224 173 D C 0.120 176.517 176.300 0.160 0.000 1.029 173 D CA 0.278 54.372 54.000 0.157 0.000 0.879 173 D CB -0.801 40.035 40.800 0.060 0.000 0.906 173 D HN 0.575 nan 8.370 nan 0.000 0.528 174 H N 1.291 120.492 119.070 0.218 0.000 2.741 174 H HA 0.191 4.757 4.556 0.016 0.000 0.261 174 H C -0.210 175.214 175.328 0.160 0.000 1.365 174 H CA -0.674 55.502 56.048 0.214 0.000 1.266 174 H CB 0.633 30.624 29.762 0.382 0.000 1.485 174 H HN 0.001 nan 8.280 nan 0.000 0.529 175 K N 3.404 123.904 120.400 0.167 0.000 2.402 175 K HA -0.115 4.215 4.320 0.017 0.000 0.279 175 K C 0.019 176.646 176.600 0.045 0.000 1.082 175 K CA 0.318 56.668 56.287 0.106 0.000 1.080 175 K CB 0.006 32.541 32.500 0.059 0.000 0.899 175 K HN 0.556 nan 8.250 nan 0.000 0.469 176 D N 2.147 122.588 120.400 0.069 0.000 3.059 176 D HA -0.245 4.405 4.640 0.017 0.000 0.220 176 D C 0.508 176.723 176.300 -0.142 0.000 1.169 176 D CA 1.213 55.207 54.000 -0.009 0.000 0.902 176 D CB -1.133 39.652 40.800 -0.025 0.000 1.116 176 D HN 0.651 nan 8.370 nan 0.000 0.417 177 A N -0.895 121.839 122.820 -0.144 0.000 2.119 177 A HA 0.057 4.387 4.320 0.017 0.000 0.217 177 A C 1.497 178.620 177.584 -0.769 0.000 1.153 177 A CA 0.739 52.511 52.037 -0.441 0.000 0.692 177 A CB -0.255 18.422 19.000 -0.537 0.000 0.799 177 A HN 0.255 nan 8.150 nan 0.000 0.458 178 F N -0.784 119.097 119.950 -0.115 0.000 2.668 178 F HA 0.254 4.790 4.527 0.016 0.000 0.301 178 F C 0.427 176.160 175.800 -0.113 0.000 1.106 178 F CA -0.563 57.288 58.000 -0.249 0.000 1.289 178 F CB 0.330 39.017 39.000 -0.521 0.000 1.006 178 F HN -0.206 nan 8.300 nan 0.000 0.535 179 V N 3.123 123.025 119.914 -0.020 0.000 2.694 179 V HA -0.109 4.021 4.120 0.017 0.000 0.306 179 V C 0.279 176.338 176.094 -0.058 0.000 1.054 179 V CA 0.069 62.338 62.300 -0.051 0.000 1.161 179 V CB -0.119 31.493 31.823 -0.353 0.000 0.916 179 V HN 0.485 nan 8.190 nan 0.000 0.490 180 N N 3.219 121.937 118.700 0.030 0.000 2.362 180 N HA 0.492 5.242 4.740 0.017 0.000 0.298 180 N C -1.239 174.273 175.510 0.003 0.000 1.048 180 N CA -0.916 52.144 53.050 0.017 0.000 0.858 180 N CB 2.232 40.774 38.487 0.092 0.000 1.218 180 N HN 0.305 nan 8.380 nan 0.000 0.488 181 V N 2.734 122.629 119.914 -0.031 0.000 2.322 181 V HA 0.053 4.183 4.120 0.017 0.000 0.258 181 V C 0.978 177.103 176.094 0.051 0.000 1.074 181 V CA -0.647 61.665 62.300 0.020 0.000 0.909 181 V CB 0.087 31.895 31.823 -0.024 0.000 1.090 181 V HN 0.749 nan 8.190 nan 0.000 0.486 182 N N 2.868 121.613 118.700 0.075 0.000 2.216 182 N HA -0.034 4.716 4.740 0.017 0.000 0.183 182 N C 0.931 176.479 175.510 0.063 0.000 1.017 182 N CA 1.308 54.398 53.050 0.065 0.000 0.861 182 N CB 0.371 38.899 38.487 0.068 0.000 0.986 182 N HN 0.796 nan 8.380 nan 0.000 0.428 183 T N -3.329 111.269 114.554 0.074 0.000 2.841 183 T HA 0.373 4.733 4.350 0.017 0.000 0.296 183 T C -2.409 172.335 174.700 0.073 0.000 1.166 183 T CA -1.595 60.545 62.100 0.067 0.000 1.007 183 T CB 2.243 71.147 68.868 0.061 0.000 1.253 183 T HN -0.316 nan 8.240 nan 0.000 0.511 184 P HA -0.085 nan 4.420 nan 0.000 0.216 184 P C 1.122 178.461 177.300 0.065 0.000 1.150 184 P CA 1.244 64.380 63.100 0.060 0.000 0.843 184 P CB 0.055 31.783 31.700 0.047 0.000 0.787 185 E N -0.529 119.706 120.200 0.059 0.000 2.077 185 E HA -0.219 4.141 4.350 0.017 0.000 0.193 185 E C 2.035 178.681 176.600 0.077 0.000 0.989 185 E CA 1.260 57.693 56.400 0.055 0.000 0.800 185 E CB -0.666 29.060 29.700 0.044 0.000 0.746 185 E HN 0.291 nan 8.360 nan 0.000 0.452 186 E N 0.345 120.612 120.200 0.112 0.000 2.110 186 E HA -0.159 4.201 4.350 0.017 0.000 0.193 186 E C 1.794 178.557 176.600 0.272 0.000 0.988 186 E CA 0.542 57.055 56.400 0.188 0.000 0.804 186 E CB -0.237 29.591 29.700 0.212 0.000 0.745 186 E HN 0.187 nan 8.360 nan 0.000 0.458 187 L N 0.502 121.847 121.223 0.203 0.000 2.079 187 L HA -0.058 4.292 4.340 0.017 0.000 0.210 187 L C 2.138 179.116 176.870 0.181 0.000 1.081 187 L CA 2.283 57.246 54.840 0.205 0.000 0.752 187 L CB -1.211 40.917 42.059 0.115 0.000 0.896 187 L HN 0.211 nan 8.230 nan 0.000 0.433 188 A N -0.639 122.243 122.820 0.104 0.000 2.019 188 A HA -0.180 4.150 4.320 0.017 0.000 0.219 188 A C 2.333 179.913 177.584 -0.007 0.000 1.164 188 A CA 1.356 53.424 52.037 0.051 0.000 0.644 188 A CB -0.519 18.498 19.000 0.027 0.000 0.805 188 A HN 0.526 nan 8.150 nan 0.000 0.449 189 R N -2.085 118.377 120.500 -0.064 0.000 2.237 189 R HA -0.146 4.205 4.340 0.017 0.000 0.219 189 R C 1.322 177.299 176.300 -0.539 0.000 1.080 189 R CA 1.353 57.263 56.100 -0.318 0.000 0.995 189 R CB -0.198 29.836 30.300 -0.444 0.000 0.875 189 R HN 0.802 nan 8.270 nan 0.000 0.462 190 W N 0.505 121.834 121.300 0.049 0.000 3.013 190 W HA 0.140 4.811 4.660 0.018 0.000 0.280 190 W C 0.503 177.062 176.519 0.066 0.000 1.249 190 W CA -0.694 56.697 57.345 0.076 0.000 1.577 190 W CB 0.406 29.948 29.460 0.137 0.000 1.057 190 W HN -0.149 nan 8.180 nan 0.000 0.613 191 Q N 1.805 121.719 119.800 0.189 0.000 2.333 191 Q HA -0.062 4.288 4.340 0.017 0.000 0.299 191 Q C 0.254 176.317 176.000 0.105 0.000 1.067 191 Q CA 0.868 56.750 55.803 0.132 0.000 0.943 191 Q CB 0.671 29.456 28.738 0.079 0.000 1.233 191 Q HN 0.339 nan 8.270 nan 0.000 0.401 192 E N 0.000 120.264 120.200 0.106 0.000 2.725 192 E HA 0.000 4.360 4.350 0.017 0.000 0.291 192 E CA 0.000 56.450 56.400 0.084 0.000 0.976 192 E CB 0.000 29.758 29.700 0.096 0.000 0.812 192 E HN 0.000 nan 8.360 nan 0.000 0.440