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 3k6l_1_C DATA FIRST_RESID 2 DATA SEQUENCE VLQVLHIPDE RLRKVAKPVE EVNAEIQRIV DDMFETMYAE EGIGLAATQV DATA SEQUENCE DIHQRIIVID XXXXXDERLV LINPELLEKS GETGIEEGCL SIPEQRALVP DATA SEQUENCE RAEKVKIRAL DRDGKPFELE ADGLLAICIQ HEMDHLVGKL FMDYLSPLKQ DATA SEQUENCE QRIRQKVE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.105 176.094 0.018 0.000 1.182 2 V CA 0.000 62.319 62.300 0.032 0.000 1.235 2 V CB 0.000 31.843 31.823 0.034 0.000 1.184 3 L N 2.507 123.737 121.223 0.010 0.000 2.475 3 L HA 0.495 4.832 4.340 -0.005 0.000 0.253 3 L C 0.554 177.423 176.870 -0.001 0.000 1.198 3 L CA -0.049 54.790 54.840 -0.002 0.000 0.814 3 L CB 0.851 42.901 42.059 -0.016 0.000 1.134 3 L HN 0.723 nan 8.230 nan 0.000 0.478 4 Q N 0.306 120.103 119.800 -0.005 0.000 2.257 4 Q HA 0.374 4.711 4.340 -0.005 0.000 0.255 4 Q C -1.266 174.740 176.000 0.009 0.000 0.920 4 Q CA -0.616 55.188 55.803 0.000 0.000 0.927 4 Q CB 1.685 30.419 28.738 -0.007 0.000 1.229 4 Q HN 0.372 nan 8.270 nan 0.000 0.433 5 V N 5.652 125.588 119.914 0.036 0.000 2.461 5 V HA 0.193 4.310 4.120 -0.005 0.000 0.275 5 V C 0.081 176.257 176.094 0.137 0.000 1.047 5 V CA -0.450 61.895 62.300 0.075 0.000 0.955 5 V CB 0.861 32.748 31.823 0.108 0.000 0.988 5 V HN 0.745 nan 8.190 nan 0.000 0.471 6 L N 5.933 127.225 121.223 0.115 0.000 2.319 6 L HA 0.387 4.723 4.340 -0.005 0.000 0.280 6 L C 0.441 177.453 176.870 0.237 0.000 1.099 6 L CA -0.093 54.830 54.840 0.138 0.000 0.828 6 L CB 0.050 42.160 42.059 0.085 0.000 1.150 6 L HN 0.641 nan 8.230 nan 0.000 0.442 7 H N 3.188 122.275 119.070 0.029 0.000 2.483 7 H HA 0.393 4.945 4.556 -0.006 0.000 0.338 7 H C 0.045 175.390 175.328 0.029 0.000 1.152 7 H CA -1.044 55.024 56.048 0.034 0.000 1.264 7 H CB 2.063 31.842 29.762 0.028 0.000 1.510 7 H HN 0.520 nan 8.280 nan 0.000 0.530 8 I N 0.100 120.733 120.570 0.104 0.000 2.938 8 I HA 0.126 4.293 4.170 -0.005 0.000 0.285 8 I C -1.747 174.407 176.117 0.063 0.000 1.182 8 I CA -1.743 59.589 61.300 0.053 0.000 1.388 8 I CB 0.155 38.156 38.000 0.000 0.000 1.390 8 I HN 0.430 nan 8.210 nan 0.000 0.600 9 P HA 0.059 nan 4.420 nan 0.000 0.253 9 P C -0.334 176.974 177.300 0.013 0.000 1.260 9 P CA 0.037 63.143 63.100 0.009 0.000 0.800 9 P CB -0.261 31.439 31.700 -0.000 0.000 1.162 10 D N 1.114 121.534 120.400 0.034 0.000 3.139 10 D HA -0.174 4.463 4.640 -0.005 0.000 0.212 10 D C 1.172 177.487 176.300 0.026 0.000 1.084 10 D CA 0.749 54.771 54.000 0.036 0.000 0.777 10 D CB 0.675 41.510 40.800 0.059 0.000 1.156 10 D HN 0.060 nan 8.370 nan 0.000 0.537 11 E N 2.972 123.183 120.200 0.017 0.000 2.285 11 E HA -0.067 4.280 4.350 -0.005 0.000 0.194 11 E C 1.716 178.325 176.600 0.016 0.000 0.997 11 E CA 0.654 57.057 56.400 0.005 0.000 0.845 11 E CB 0.230 29.926 29.700 -0.006 0.000 0.782 11 E HN 0.410 nan 8.360 nan 0.000 0.491 12 R N -0.351 120.178 120.500 0.048 0.000 2.237 12 R HA -0.001 4.336 4.340 -0.005 0.000 0.219 12 R C 1.736 178.135 176.300 0.165 0.000 1.080 12 R CA 0.579 56.742 56.100 0.104 0.000 0.995 12 R CB -0.122 30.270 30.300 0.155 0.000 0.875 12 R HN 0.236 nan 8.270 nan 0.000 0.462 13 L N 0.584 121.867 121.223 0.100 0.000 2.551 13 L HA -0.038 4.298 4.340 -0.005 0.000 0.228 13 L C 1.626 178.521 176.870 0.042 0.000 1.153 13 L CA 0.645 55.539 54.840 0.090 0.000 0.851 13 L CB -0.013 42.085 42.059 0.065 0.000 0.959 13 L HN 0.049 nan 8.230 nan 0.000 0.451 14 R N -0.036 120.473 120.500 0.015 0.000 2.362 14 R HA 0.178 4.515 4.340 -0.005 0.000 0.227 14 R C 0.160 176.446 176.300 -0.024 0.000 0.905 14 R CA 0.014 56.100 56.100 -0.025 0.000 1.067 14 R CB -0.238 30.037 30.300 -0.042 0.000 1.078 14 R HN 0.267 nan 8.270 nan 0.000 0.516 15 K N 1.335 121.731 120.400 -0.007 0.000 2.270 15 K HA 0.221 4.538 4.320 -0.005 0.000 0.276 15 K C -0.178 176.425 176.600 0.004 0.000 1.023 15 K CA -0.260 55.992 56.287 -0.059 0.000 0.955 15 K CB 1.680 34.027 32.500 -0.255 0.000 0.975 15 K HN -0.245 nan 8.250 nan 0.000 0.471 16 V N 2.990 122.891 119.914 -0.021 0.000 2.432 16 V HA 0.147 4.264 4.120 -0.005 0.000 0.271 16 V C 0.403 176.514 176.094 0.028 0.000 1.046 16 V CA -0.645 61.659 62.300 0.005 0.000 0.945 16 V CB 0.825 32.641 31.823 -0.012 0.000 0.992 16 V HN 0.875 nan 8.190 nan 0.000 0.471 17 A N 6.135 128.994 122.820 0.065 0.000 2.425 17 A HA 0.375 4.692 4.320 -0.005 0.000 0.249 17 A C 0.403 178.015 177.584 0.047 0.000 1.084 17 A CA -0.266 51.822 52.037 0.085 0.000 0.781 17 A CB 0.178 19.227 19.000 0.081 0.000 1.019 17 A HN 0.814 nan 8.150 nan 0.000 0.490 18 K N 1.898 122.328 120.400 0.050 0.000 2.154 18 K HA 0.331 4.648 4.320 -0.005 0.000 0.264 18 K C -2.566 174.049 176.600 0.026 0.000 1.008 18 K CA -1.489 54.816 56.287 0.030 0.000 0.937 18 K CB 0.391 32.908 32.500 0.028 0.000 1.002 18 K HN 0.401 nan 8.250 nan 0.000 0.469 19 P HA -0.040 nan 4.420 nan 0.000 0.266 19 P C -0.670 176.640 177.300 0.017 0.000 1.195 19 P CA -0.198 62.910 63.100 0.015 0.000 0.768 19 P CB 0.434 32.140 31.700 0.010 0.000 0.838 20 V N 4.213 124.138 119.914 0.017 0.000 2.425 20 V HA -0.065 4.052 4.120 -0.005 0.000 0.276 20 V C 1.853 177.957 176.094 0.018 0.000 1.017 20 V CA 0.687 62.998 62.300 0.019 0.000 1.062 20 V CB -0.072 31.764 31.823 0.021 0.000 0.997 20 V HN 0.699 nan 8.190 nan 0.000 0.476 21 E N 3.879 124.089 120.200 0.017 0.000 2.051 21 E HA -0.111 4.236 4.350 -0.005 0.000 0.192 21 E C 0.800 177.410 176.600 0.016 0.000 0.991 21 E CA 1.064 57.473 56.400 0.015 0.000 0.799 21 E CB 0.449 30.157 29.700 0.014 0.000 0.748 21 E HN 0.818 nan 8.360 nan 0.000 0.449 22 E N -0.275 119.936 120.200 0.018 0.000 2.304 22 E HA 0.217 4.564 4.350 -0.005 0.000 0.277 22 E C -1.460 175.153 176.600 0.022 0.000 0.898 22 E CA -0.412 55.999 56.400 0.019 0.000 0.764 22 E CB 2.129 31.840 29.700 0.017 0.000 1.216 22 E HN -0.160 nan 8.360 nan 0.000 0.419 23 V N 5.657 125.587 119.914 0.026 0.000 2.470 23 V HA 0.250 4.367 4.120 -0.005 0.000 0.276 23 V C 0.421 176.531 176.094 0.027 0.000 1.040 23 V CA 0.156 62.474 62.300 0.030 0.000 1.008 23 V CB 0.074 31.920 31.823 0.038 0.000 0.990 23 V HN 0.724 nan 8.190 nan 0.000 0.477 24 N N 3.721 122.436 118.700 0.026 0.000 3.418 24 N HA 0.549 5.286 4.740 -0.005 0.000 0.316 24 N C 0.892 176.417 175.510 0.024 0.000 1.601 24 N CA -0.349 52.715 53.050 0.023 0.000 0.805 24 N CB 1.813 40.311 38.487 0.019 0.000 1.873 24 N HN 0.363 nan 8.380 nan 0.000 0.615 25 A N -0.115 122.717 122.820 0.021 0.000 2.019 25 A HA -0.200 4.116 4.320 -0.005 0.000 0.219 25 A C 1.928 179.525 177.584 0.023 0.000 1.164 25 A CA 1.727 53.777 52.037 0.022 0.000 0.644 25 A CB -0.902 18.109 19.000 0.018 0.000 0.805 25 A HN 0.818 nan 8.150 nan 0.000 0.449 26 E N -0.262 119.951 120.200 0.021 0.000 2.046 26 E HA -0.137 4.210 4.350 -0.005 0.000 0.190 26 E C 1.824 178.437 176.600 0.022 0.000 0.982 26 E CA 0.986 57.398 56.400 0.020 0.000 0.800 26 E CB -0.120 29.590 29.700 0.016 0.000 0.756 26 E HN 0.468 nan 8.360 nan 0.000 0.449 27 I N 1.526 122.110 120.570 0.024 0.000 2.118 27 I HA -0.312 3.855 4.170 -0.005 0.000 0.241 27 I C 2.443 178.582 176.117 0.037 0.000 1.070 27 I CA 1.598 62.914 61.300 0.027 0.000 1.327 27 I CB -1.350 36.668 38.000 0.029 0.000 1.034 27 I HN 0.266 nan 8.210 nan 0.000 0.405 28 Q N -0.225 119.600 119.800 0.043 0.000 2.124 28 Q HA -0.188 4.149 4.340 -0.005 0.000 0.202 28 Q C 2.384 178.421 176.000 0.062 0.000 0.977 28 Q CA 1.335 57.172 55.803 0.057 0.000 0.850 28 Q CB -0.182 28.585 28.738 0.049 0.000 0.901 28 Q HN 0.366 nan 8.270 nan 0.000 0.429 29 R N 0.264 120.791 120.500 0.046 0.000 2.148 29 R HA -0.012 4.324 4.340 -0.005 0.000 0.223 29 R C 1.916 178.242 176.300 0.043 0.000 1.088 29 R CA 0.622 56.749 56.100 0.045 0.000 0.985 29 R CB 0.048 30.367 30.300 0.032 0.000 0.880 29 R HN 0.237 nan 8.270 nan 0.000 0.451 30 I N -0.330 120.260 120.570 0.032 0.000 2.202 30 I HA -0.259 3.907 4.170 -0.005 0.000 0.242 30 I C 1.940 178.070 176.117 0.021 0.000 1.091 30 I CA 1.014 62.324 61.300 0.016 0.000 1.368 30 I CB -0.105 37.896 38.000 0.001 0.000 1.058 30 I HN -0.003 nan 8.210 nan 0.000 0.410 31 V N 0.731 120.672 119.914 0.045 0.000 2.407 31 V HA -0.304 3.813 4.120 -0.005 0.000 0.248 31 V C 2.032 178.244 176.094 0.197 0.000 1.055 31 V CA 1.935 64.281 62.300 0.077 0.000 1.049 31 V CB -0.760 31.143 31.823 0.135 0.000 0.662 31 V HN 0.397 nan 8.190 nan 0.000 0.455 32 D N 0.384 120.888 120.400 0.173 0.000 2.092 32 D HA -0.171 4.466 4.640 -0.005 0.000 0.193 32 D C 1.935 178.335 176.300 0.167 0.000 0.994 32 D CA 1.659 55.768 54.000 0.182 0.000 0.828 32 D CB -0.386 40.477 40.800 0.105 0.000 0.963 32 D HN 0.424 nan 8.370 nan 0.000 0.450 33 D N -0.499 119.958 120.400 0.096 0.000 2.224 33 D HA -0.053 4.583 4.640 -0.005 0.000 0.205 33 D C 2.147 178.472 176.300 0.042 0.000 0.965 33 D CA 0.411 54.450 54.000 0.065 0.000 0.852 33 D CB -0.161 40.659 40.800 0.034 0.000 0.947 33 D HN 0.272 nan 8.370 nan 0.000 0.494 34 M N -0.500 119.101 119.600 0.002 0.000 2.132 34 M HA -0.112 4.365 4.480 -0.005 0.000 0.263 34 M C 1.880 178.098 176.300 -0.138 0.000 1.065 34 M CA 1.091 56.330 55.300 -0.103 0.000 1.122 34 M CB -0.177 32.307 32.600 -0.193 0.000 1.365 34 M HN -0.074 nan 8.290 nan 0.000 0.411 35 F N 0.610 120.542 119.950 -0.031 0.000 2.134 35 F HA -0.210 4.314 4.527 -0.004 0.000 0.299 35 F C 2.489 178.306 175.800 0.029 0.000 1.097 35 F CA 1.669 59.638 58.000 -0.052 0.000 1.264 35 F CB -0.602 38.458 39.000 0.100 0.000 1.001 35 F HN 0.233 nan 8.300 nan 0.000 0.479 36 E N -0.415 119.952 120.200 0.278 0.000 2.118 36 E HA -0.194 4.153 4.350 -0.005 0.000 0.195 36 E C 1.901 178.577 176.600 0.127 0.000 0.992 36 E CA 1.740 58.268 56.400 0.213 0.000 0.804 36 E CB -0.042 29.744 29.700 0.143 0.000 0.741 36 E HN 0.315 nan 8.360 nan 0.000 0.458 37 T N 0.669 115.255 114.554 0.054 0.000 2.904 37 T HA -0.096 4.251 4.350 -0.005 0.000 0.267 37 T C 1.709 176.395 174.700 -0.024 0.000 1.059 37 T CA 0.995 63.101 62.100 0.009 0.000 1.137 37 T CB -0.067 68.787 68.868 -0.023 0.000 0.879 37 T HN 0.219 nan 8.240 nan 0.000 0.467 38 M N 0.050 119.592 119.600 -0.096 0.000 2.160 38 M HA -0.028 4.448 4.480 -0.005 0.000 0.264 38 M C 1.300 177.512 176.300 -0.147 0.000 1.073 38 M CA 1.580 56.763 55.300 -0.195 0.000 1.142 38 M CB -0.056 32.316 32.600 -0.379 0.000 1.358 38 M HN 0.212 nan 8.290 nan 0.000 0.422 39 Y N -0.142 120.206 120.300 0.081 0.000 2.632 39 Y HA 0.129 4.676 4.550 -0.004 0.000 0.301 39 Y C 2.242 178.168 175.900 0.043 0.000 1.172 39 Y CA 0.700 58.839 58.100 0.066 0.000 1.328 39 Y CB -0.993 37.511 38.460 0.074 0.000 1.016 39 Y HN 0.329 nan 8.280 nan 0.000 0.529 40 A N -0.534 122.373 122.820 0.146 0.000 2.123 40 A HA 0.012 4.329 4.320 -0.005 0.000 0.214 40 A C 1.355 178.981 177.584 0.070 0.000 1.152 40 A CA 1.092 53.187 52.037 0.098 0.000 0.728 40 A CB -0.014 19.030 19.000 0.074 0.000 0.814 40 A HN 0.261 nan 8.150 nan 0.000 0.464 41 E N -1.107 119.128 120.200 0.058 0.000 3.029 41 E HA 0.168 4.515 4.350 -0.005 0.000 0.196 41 E C 0.373 176.995 176.600 0.036 0.000 0.973 41 E CA 0.349 56.774 56.400 0.042 0.000 1.242 41 E CB -0.168 29.552 29.700 0.032 0.000 1.056 41 E HN 0.394 nan 8.360 nan 0.000 0.469 42 E N -1.319 118.916 120.200 0.058 0.000 3.912 42 E HA -0.204 4.143 4.350 -0.005 0.000 0.335 42 E C 0.610 177.228 176.600 0.030 0.000 0.654 42 E CA 0.787 57.222 56.400 0.060 0.000 1.177 42 E CB -1.353 28.373 29.700 0.043 0.000 1.650 42 E HN 0.422 nan 8.360 nan 0.000 0.430 43 G N 1.235 110.033 108.800 -0.003 0.000 2.647 43 G HA2 0.239 4.196 3.960 -0.005 0.000 0.234 43 G HA3 0.239 4.196 3.960 -0.005 0.000 0.234 43 G C 0.880 175.750 174.900 -0.050 0.000 1.252 43 G CA 0.351 45.431 45.100 -0.033 0.000 0.846 43 G HN 0.480 nan 8.290 nan 0.000 0.589 44 I N -1.017 119.524 120.570 -0.049 0.000 3.941 44 I HA 0.598 4.765 4.170 -0.005 0.000 0.335 44 I C 0.636 176.722 176.117 -0.052 0.000 1.402 44 I CA -0.090 61.187 61.300 -0.038 0.000 1.112 44 I CB 0.095 38.082 38.000 -0.021 0.000 1.043 44 I HN 0.643 nan 8.210 nan 0.000 0.395 45 G N 1.368 110.116 108.800 -0.086 0.000 2.443 45 G HA2 0.491 4.448 3.960 -0.005 0.000 0.303 45 G HA3 0.491 4.448 3.960 -0.005 0.000 0.303 45 G C -2.335 172.488 174.900 -0.128 0.000 1.613 45 G CA -0.665 44.376 45.100 -0.098 0.000 0.879 45 G HN 0.103 nan 8.290 nan 0.000 0.632 46 L N 1.310 122.422 121.223 -0.185 0.000 2.455 46 L HA 0.923 5.260 4.340 -0.005 0.000 0.264 46 L C 0.019 176.769 176.870 -0.201 0.000 0.968 46 L CA -0.391 54.327 54.840 -0.204 0.000 0.827 46 L CB 2.051 43.977 42.059 -0.221 0.000 1.317 46 L HN 1.347 nan 8.230 nan 0.000 0.407 47 A N 3.028 125.725 122.820 -0.205 0.000 2.325 47 A HA 0.774 5.091 4.320 -0.005 0.000 0.333 47 A C 0.865 178.370 177.584 -0.132 0.000 1.155 47 A CA 0.013 51.961 52.037 -0.148 0.000 0.814 47 A CB 1.399 20.333 19.000 -0.109 0.000 1.206 47 A HN 1.156 nan 8.150 nan 0.000 0.482 48 A N 1.036 123.796 122.820 -0.101 0.000 1.972 48 A HA -0.039 4.278 4.320 -0.005 0.000 0.219 48 A C 1.976 179.477 177.584 -0.138 0.000 1.169 48 A CA 2.531 54.503 52.037 -0.109 0.000 0.635 48 A CB -1.100 17.849 19.000 -0.086 0.000 0.810 48 A HN 0.825 nan 8.150 nan 0.000 0.446 49 T N 0.239 114.736 114.554 -0.095 0.000 2.759 49 T HA -0.217 4.130 4.350 -0.005 0.000 0.269 49 T C 1.914 176.569 174.700 -0.075 0.000 1.042 49 T CA 1.802 63.849 62.100 -0.088 0.000 1.140 49 T CB -0.301 68.610 68.868 0.071 0.000 0.864 49 T HN 0.662 nan 8.240 nan 0.000 0.455 50 Q N 0.588 120.356 119.800 -0.054 0.000 2.291 50 Q HA -0.030 4.307 4.340 -0.005 0.000 0.206 50 Q C 1.808 177.778 176.000 -0.050 0.000 0.976 50 Q CA 0.897 56.675 55.803 -0.041 0.000 0.875 50 Q CB -0.128 28.539 28.738 -0.118 0.000 0.927 50 Q HN 0.572 nan 8.270 nan 0.000 0.450 51 V N -2.804 117.055 119.914 -0.091 0.000 3.039 51 V HA 0.210 4.327 4.120 -0.005 0.000 0.369 51 V C -0.186 175.838 176.094 -0.116 0.000 1.344 51 V CA 0.103 62.354 62.300 -0.082 0.000 1.270 51 V CB 0.020 31.797 31.823 -0.077 0.000 1.284 51 V HN 0.162 nan 8.190 nan 0.000 0.518 52 D N 0.473 120.772 120.400 -0.168 0.000 2.911 52 D HA -0.233 4.404 4.640 -0.005 0.000 0.227 52 D C -0.241 175.826 176.300 -0.388 0.000 1.164 52 D CA 1.177 55.026 54.000 -0.251 0.000 0.782 52 D CB -1.304 39.461 40.800 -0.059 0.000 1.094 52 D HN 0.723 nan 8.370 nan 0.000 0.425 53 I N 0.495 120.815 120.570 -0.416 0.000 2.355 53 I HA 0.230 4.397 4.170 -0.005 0.000 0.288 53 I C 0.287 176.180 176.117 -0.373 0.000 0.999 53 I CA -0.736 60.388 61.300 -0.294 0.000 1.163 53 I CB 1.324 39.242 38.000 -0.137 0.000 1.316 53 I HN 0.005 nan 8.210 nan 0.000 0.454 54 H N 5.088 124.159 119.070 0.001 0.000 2.540 54 H HA 0.343 4.897 4.556 -0.004 0.000 0.264 54 H C -0.634 174.694 175.328 0.001 0.000 1.427 54 H CA -0.208 55.841 56.048 0.001 0.000 1.103 54 H CB 0.064 29.826 29.762 0.001 0.000 1.572 54 H HN 0.492 nan 8.280 nan 0.000 0.511 55 Q N 0.545 120.371 119.800 0.043 0.000 2.413 55 Q HA 0.401 4.738 4.340 -0.005 0.000 0.276 55 Q C -0.183 175.826 176.000 0.015 0.000 1.099 55 Q CA -1.144 54.678 55.803 0.032 0.000 0.814 55 Q CB 2.519 31.268 28.738 0.019 0.000 1.379 55 Q HN 0.442 nan 8.270 nan 0.000 0.436 56 R N 1.763 122.273 120.500 0.018 0.000 2.853 56 R HA 0.255 4.592 4.340 -0.005 0.000 0.238 56 R C -0.517 175.785 176.300 0.003 0.000 1.538 56 R CA 0.384 56.491 56.100 0.011 0.000 1.166 56 R CB -0.631 29.677 30.300 0.013 0.000 1.201 56 R HN 0.369 nan 8.270 nan 0.000 0.606 57 I N 3.298 123.861 120.570 -0.012 0.000 2.533 57 I HA 0.432 4.599 4.170 -0.005 0.000 0.290 57 I C -0.314 175.772 176.117 -0.051 0.000 1.056 57 I CA -0.705 60.581 61.300 -0.023 0.000 1.057 57 I CB 2.100 40.081 38.000 -0.031 0.000 1.240 57 I HN 0.287 nan 8.210 nan 0.000 0.423 58 I N 6.347 126.886 120.570 -0.053 0.000 2.533 58 I HA 0.471 4.638 4.170 -0.005 0.000 0.290 58 I C -0.782 175.247 176.117 -0.147 0.000 1.056 58 I CA -1.040 60.208 61.300 -0.087 0.000 1.057 58 I CB 2.399 40.378 38.000 -0.035 0.000 1.240 58 I HN 0.275 nan 8.210 nan 0.000 0.423 59 V N 4.809 124.549 119.914 -0.290 0.000 2.495 59 V HA 0.731 4.848 4.120 -0.005 0.000 0.298 59 V C -0.668 175.231 176.094 -0.325 0.000 1.031 59 V CA -0.419 61.559 62.300 -0.537 0.000 0.871 59 V CB 1.836 32.863 31.823 -1.327 0.000 0.988 59 V HN 0.596 nan 8.190 nan 0.000 0.432 60 I N 2.949 123.458 120.570 -0.101 0.000 2.769 60 I HA 0.555 4.722 4.170 -0.005 0.000 0.298 60 I C -0.823 175.385 176.117 0.152 0.000 1.128 60 I CA -0.360 60.950 61.300 0.017 0.000 1.031 60 I CB 2.418 40.445 38.000 0.045 0.000 1.235 60 I HN 0.720 nan 8.210 nan 0.000 0.423 68 E N 0.139 120.333 120.200 -0.009 0.000 2.321 68 E HA 0.585 4.932 4.350 -0.005 0.000 0.278 68 E C -1.408 175.232 176.600 0.066 0.000 0.902 68 E CA -0.535 55.880 56.400 0.024 0.000 0.758 68 E CB 2.457 32.189 29.700 0.054 0.000 1.213 68 E HN 0.196 nan 8.360 nan 0.000 0.426 69 R N 2.205 122.706 120.500 0.001 0.000 2.686 69 R HA 0.604 4.941 4.340 -0.005 0.000 0.283 69 R C -1.299 175.060 176.300 0.099 0.000 0.978 69 R CA -0.874 55.210 56.100 -0.026 0.000 0.897 69 R CB 1.731 31.811 30.300 -0.368 0.000 1.192 69 R HN 0.336 nan 8.270 nan 0.000 0.457 70 L N 2.569 123.980 121.223 0.312 0.000 2.528 70 L HA 0.477 4.814 4.340 -0.005 0.000 0.267 70 L C -1.749 175.306 176.870 0.308 0.000 0.961 70 L CA -0.526 54.453 54.840 0.231 0.000 0.866 70 L CB 2.194 44.354 42.059 0.168 0.000 1.248 70 L HN 0.366 nan 8.230 nan 0.000 0.404 71 V N 5.789 125.848 119.914 0.242 0.000 2.513 71 V HA 0.596 4.713 4.120 -0.005 0.000 0.299 71 V C -0.627 175.622 176.094 0.259 0.000 1.035 71 V CA -0.487 61.946 62.300 0.221 0.000 0.889 71 V CB 1.696 33.651 31.823 0.220 0.000 0.988 71 V HN 0.592 nan 8.190 nan 0.000 0.440 72 L N 5.984 127.308 121.223 0.169 0.000 2.377 72 L HA 0.573 4.910 4.340 -0.005 0.000 0.270 72 L C -0.561 176.356 176.870 0.079 0.000 0.991 72 L CA 0.316 55.246 54.840 0.150 0.000 0.851 72 L CB 1.366 43.479 42.059 0.091 0.000 1.218 72 L HN 0.486 nan 8.230 nan 0.000 0.420 73 I N 3.609 124.232 120.570 0.090 0.000 2.378 73 I HA 0.369 4.536 4.170 -0.005 0.000 0.291 73 I C -0.101 176.032 176.117 0.027 0.000 0.992 73 I CA -0.757 60.574 61.300 0.053 0.000 1.154 73 I CB 1.327 39.367 38.000 0.066 0.000 1.315 73 I HN 0.557 nan 8.210 nan 0.000 0.448 74 N N 3.922 122.630 118.700 0.013 0.000 2.714 74 N HA -0.121 4.615 4.740 -0.005 0.000 0.253 74 N C -2.407 173.092 175.510 -0.018 0.000 1.024 74 N CA 0.252 53.303 53.050 0.001 0.000 0.726 74 N CB -1.292 37.198 38.487 0.004 0.000 0.908 74 N HN 0.394 nan 8.380 nan 0.000 0.542 75 P HA 0.110 nan 4.420 nan 0.000 0.271 75 P C -0.121 177.155 177.300 -0.039 0.000 1.216 75 P CA 0.429 63.501 63.100 -0.046 0.000 0.776 75 P CB 1.078 32.759 31.700 -0.031 0.000 0.881 76 E N 2.002 122.167 120.200 -0.057 0.000 2.210 76 E HA 0.334 4.681 4.350 -0.005 0.000 0.266 76 E C -1.145 175.430 176.600 -0.040 0.000 0.883 76 E CA -1.131 55.244 56.400 -0.041 0.000 0.761 76 E CB 1.399 31.073 29.700 -0.043 0.000 1.156 76 E HN 0.262 nan 8.360 nan 0.000 0.412 77 L N 5.764 126.973 121.223 -0.023 0.000 2.315 77 L HA 0.202 4.539 4.340 -0.005 0.000 0.283 77 L C -0.300 176.559 176.870 -0.018 0.000 1.089 77 L CA 0.500 55.330 54.840 -0.017 0.000 0.833 77 L CB 0.415 42.471 42.059 -0.004 0.000 1.170 77 L HN 0.794 nan 8.230 nan 0.000 0.442 78 L N 2.922 124.132 121.223 -0.021 0.000 2.356 78 L HA 0.369 4.706 4.340 -0.005 0.000 0.193 78 L C 0.511 177.374 176.870 -0.011 0.000 1.087 78 L CA 0.167 54.996 54.840 -0.019 0.000 0.817 78 L CB 0.062 42.106 42.059 -0.026 0.000 1.035 78 L HN 0.553 nan 8.230 nan 0.000 0.482 79 E N 0.810 121.005 120.200 -0.010 0.000 2.256 79 E HA 0.405 4.752 4.350 -0.005 0.000 0.267 79 E C -1.180 175.419 176.600 -0.002 0.000 0.892 79 E CA -0.610 55.787 56.400 -0.005 0.000 0.775 79 E CB 2.124 31.821 29.700 -0.004 0.000 1.207 79 E HN 0.075 nan 8.360 nan 0.000 0.420 80 K N -0.067 120.333 120.400 -0.000 0.000 2.581 80 K HA 0.544 4.861 4.320 -0.005 0.000 0.249 80 K C -1.290 175.311 176.600 0.001 0.000 0.966 80 K CA -0.831 55.456 56.287 0.001 0.000 0.811 80 K CB 1.634 34.136 32.500 0.004 0.000 1.223 80 K HN 0.476 nan 8.250 nan 0.000 0.438 81 S N 0.666 116.365 115.700 -0.000 0.000 2.535 81 S HA 0.824 5.291 4.470 -0.005 0.000 0.272 81 S C -0.190 174.409 174.600 -0.003 0.000 1.149 81 S CA -0.316 57.884 58.200 -0.001 0.000 0.888 81 S CB 1.539 64.739 63.200 -0.000 0.000 1.110 81 S HN 1.565 nan 8.310 nan 0.000 0.463 82 G N 1.381 110.179 108.800 -0.003 0.000 2.675 82 G HA2 0.212 4.169 3.960 -0.005 0.000 0.686 82 G HA3 0.212 4.169 3.960 -0.005 0.000 0.686 82 G C -1.429 173.466 174.900 -0.009 0.000 1.215 82 G CA -0.862 44.235 45.100 -0.005 0.000 0.777 82 G HN 0.940 nan 8.290 nan 0.000 0.638 83 E N 0.125 120.319 120.200 -0.010 0.000 2.165 83 E HA 0.763 5.110 4.350 -0.005 0.000 0.266 83 E C 0.322 176.911 176.600 -0.019 0.000 0.889 83 E CA -0.226 56.164 56.400 -0.015 0.000 0.756 83 E CB 2.226 31.919 29.700 -0.012 0.000 1.131 83 E HN 0.670 nan 8.360 nan 0.000 0.411 84 T N 1.196 115.734 114.554 -0.026 0.000 2.681 84 T HA 0.849 5.196 4.350 -0.005 0.000 0.296 84 T C -1.382 173.292 174.700 -0.043 0.000 1.157 84 T CA -0.380 61.702 62.100 -0.030 0.000 1.025 84 T CB 1.514 70.366 68.868 -0.027 0.000 1.441 84 T HN 0.660 nan 8.240 nan 0.000 0.504 85 G N 2.154 110.926 108.800 -0.046 0.000 2.046 85 G HA2 0.320 4.276 3.960 -0.005 0.000 0.180 85 G HA3 0.320 4.276 3.960 -0.005 0.000 0.180 85 G C -0.655 174.209 174.900 -0.060 0.000 1.990 85 G CA -0.189 44.874 45.100 -0.061 0.000 0.997 85 G HN 0.882 nan 8.290 nan 0.000 0.592 86 I N -1.508 119.020 120.570 -0.070 0.000 3.783 86 I HA 0.757 4.924 4.170 -0.005 0.000 0.272 86 I C 0.355 176.410 176.117 -0.104 0.000 1.329 86 I CA -1.233 60.023 61.300 -0.074 0.000 0.887 86 I CB 0.712 38.671 38.000 -0.068 0.000 1.596 86 I HN 0.292 nan 8.210 nan 0.000 0.712 87 E N 0.990 121.123 120.200 -0.111 0.000 2.283 87 E HA 0.278 4.625 4.350 -0.005 0.000 0.278 87 E C -1.056 175.408 176.600 -0.227 0.000 1.027 87 E CA -0.296 56.012 56.400 -0.152 0.000 0.843 87 E CB 1.062 30.694 29.700 -0.114 0.000 1.062 87 E HN 0.478 nan 8.360 nan 0.000 0.401 88 E N 0.722 120.702 120.200 -0.367 0.000 2.227 88 E HA 0.545 4.892 4.350 -0.005 0.000 0.268 88 E C -0.560 175.673 176.600 -0.612 0.000 0.907 88 E CA -0.936 55.157 56.400 -0.512 0.000 0.786 88 E CB 1.949 31.256 29.700 -0.653 0.000 1.191 88 E HN 0.510 nan 8.360 nan 0.000 0.411 89 G N 1.099 109.637 108.800 -0.437 0.000 2.782 89 G HA2 0.330 4.287 3.960 -0.005 0.000 0.289 89 G HA3 0.330 4.287 3.960 -0.005 0.000 0.289 89 G C -0.714 174.113 174.900 -0.121 0.000 1.463 89 G CA -0.374 44.568 45.100 -0.263 0.000 1.019 89 G HN 0.594 nan 8.290 nan 0.000 0.536 90 C N 3.103 122.459 119.300 0.093 0.000 2.534 90 C HA 0.408 4.865 4.460 -0.005 0.000 0.385 90 C C 1.962 177.042 174.990 0.149 0.000 1.264 90 C CA -0.553 58.644 59.018 0.298 0.000 2.342 90 C CB 0.136 28.288 27.740 0.687 0.000 2.564 90 C HN 0.737 nan 8.230 nan 0.000 0.603 91 L N 3.100 124.382 121.223 0.098 0.000 2.313 91 L HA 0.006 4.342 4.340 -0.005 0.000 0.214 91 L C 2.458 179.301 176.870 -0.047 0.000 1.119 91 L CA 1.029 55.873 54.840 0.008 0.000 0.809 91 L CB -0.090 41.962 42.059 -0.012 0.000 0.933 91 L HN 0.797 nan 8.230 nan 0.000 0.449 92 S N -0.703 115.016 115.700 0.033 0.000 2.486 92 S HA 0.245 4.712 4.470 -0.005 0.000 0.220 92 S C 0.857 175.421 174.600 -0.061 0.000 1.011 92 S CA 0.169 58.372 58.200 0.004 0.000 0.921 92 S CB 0.230 63.515 63.200 0.143 0.000 0.785 92 S HN 0.158 nan 8.310 nan 0.000 0.517 93 I N 3.693 124.275 120.570 0.020 0.000 2.412 93 I HA 0.255 4.421 4.170 -0.005 0.000 0.279 93 I C -2.586 173.534 176.117 0.006 0.000 1.063 93 I CA -2.395 58.919 61.300 0.023 0.000 1.193 93 I CB 1.168 39.229 38.000 0.101 0.000 1.370 93 I HN -0.112 nan 8.210 nan 0.000 0.479 94 P HA 0.004 nan 4.420 nan 0.000 0.262 94 P C -0.053 177.248 177.300 0.002 0.000 1.199 94 P CA 0.465 63.507 63.100 -0.097 0.000 0.763 94 P CB 0.423 32.058 31.700 -0.108 0.000 0.790 95 E N -0.663 119.544 120.200 0.012 0.000 2.971 95 E HA -0.216 4.131 4.350 -0.005 0.000 0.278 95 E C -0.011 176.612 176.600 0.038 0.000 1.009 95 E CA 0.752 57.165 56.400 0.022 0.000 0.862 95 E CB -1.080 28.634 29.700 0.024 0.000 1.436 95 E HN 0.569 nan 8.360 nan 0.000 0.434 96 Q N 0.354 120.198 119.800 0.073 0.000 2.274 96 Q HA 0.484 4.820 4.340 -0.005 0.000 0.260 96 Q C 0.065 176.120 176.000 0.092 0.000 0.974 96 Q CA -0.435 55.434 55.803 0.110 0.000 0.876 96 Q CB 1.608 30.450 28.738 0.172 0.000 1.297 96 Q HN 0.068 nan 8.270 nan 0.000 0.446 97 R N 0.317 120.849 120.500 0.054 0.000 2.750 97 R HA 0.914 5.251 4.340 -0.005 0.000 0.281 97 R C -1.054 175.250 176.300 0.006 0.000 0.972 97 R CA -0.832 55.241 56.100 -0.045 0.000 0.912 97 R CB 2.124 32.389 30.300 -0.059 0.000 1.187 97 R HN 0.719 nan 8.270 nan 0.000 0.464 98 A N 1.634 124.408 122.820 -0.077 0.000 2.599 98 A HA 0.387 4.704 4.320 -0.005 0.000 0.294 98 A C -1.662 175.890 177.584 -0.053 0.000 1.055 98 A CA -0.742 51.304 52.037 0.015 0.000 0.683 98 A CB 1.414 20.533 19.000 0.199 0.000 1.278 98 A HN 0.624 nan 8.150 nan 0.000 0.412 99 L N 1.938 123.156 121.223 -0.009 0.000 2.315 99 L HA 0.584 4.921 4.340 -0.005 0.000 0.283 99 L C -1.028 175.840 176.870 -0.003 0.000 1.089 99 L CA -0.299 54.524 54.840 -0.028 0.000 0.833 99 L CB 0.737 42.785 42.059 -0.017 0.000 1.170 99 L HN 0.473 nan 8.230 nan 0.000 0.442 100 V N 6.484 126.373 119.914 -0.042 0.000 2.378 100 V HA 0.360 4.477 4.120 -0.005 0.000 0.288 100 V C -2.139 173.888 176.094 -0.110 0.000 1.016 100 V CA -1.808 60.465 62.300 -0.046 0.000 0.840 100 V CB 1.252 33.060 31.823 -0.024 0.000 0.994 100 V HN 0.686 nan 8.190 nan 0.000 0.431 101 P HA 0.256 nan 4.420 nan 0.000 0.264 101 P C -0.168 177.021 177.300 -0.185 0.000 1.229 101 P CA 0.210 63.238 63.100 -0.120 0.000 0.780 101 P CB 0.483 32.136 31.700 -0.078 0.000 0.808 102 R N 2.254 122.678 120.500 -0.125 0.000 3.112 102 R HA 0.852 5.189 4.340 -0.005 0.000 0.227 102 R C -0.267 175.996 176.300 -0.063 0.000 1.519 102 R CA -1.133 54.901 56.100 -0.110 0.000 1.051 102 R CB 0.794 31.045 30.300 -0.083 0.000 1.652 102 R HN 0.351 nan 8.270 nan 0.000 0.517 103 A N 0.177 122.973 122.820 -0.041 0.000 2.325 103 A HA 0.297 4.614 4.320 -0.005 0.000 0.333 103 A C 0.817 178.390 177.584 -0.018 0.000 1.155 103 A CA -0.449 51.574 52.037 -0.023 0.000 0.814 103 A CB 1.439 20.431 19.000 -0.013 0.000 1.206 103 A HN 0.809 nan 8.150 nan 0.000 0.482 104 E N 0.900 121.092 120.200 -0.013 0.000 2.028 104 E HA -0.048 4.299 4.350 -0.005 0.000 0.190 104 E C -0.094 176.504 176.600 -0.005 0.000 0.984 104 E CA 0.949 57.343 56.400 -0.010 0.000 0.800 104 E CB 0.040 29.735 29.700 -0.009 0.000 0.758 104 E HN 0.627 nan 8.360 nan 0.000 0.448 105 K N 0.657 121.056 120.400 -0.002 0.000 2.259 105 K HA 0.379 4.696 4.320 -0.005 0.000 0.252 105 K C -0.612 175.989 176.600 0.002 0.000 0.936 105 K CA -0.621 55.667 56.287 0.002 0.000 0.810 105 K CB 2.619 35.121 32.500 0.002 0.000 1.143 105 K HN -0.018 nan 8.250 nan 0.000 0.427 106 V N -1.513 118.404 119.914 0.004 0.000 3.130 106 V HA 0.641 4.758 4.120 -0.005 0.000 0.310 106 V C -1.177 174.917 176.094 0.000 0.000 1.158 106 V CA -1.067 61.234 62.300 0.002 0.000 1.029 106 V CB 2.080 33.905 31.823 0.004 0.000 1.057 106 V HN 0.777 nan 8.190 nan 0.000 0.436 107 K N 1.677 122.072 120.400 -0.008 0.000 2.565 107 K HA 0.763 5.080 4.320 -0.005 0.000 0.249 107 K C -1.557 175.021 176.600 -0.036 0.000 0.958 107 K CA -0.604 55.673 56.287 -0.017 0.000 0.806 107 K CB 1.854 34.346 32.500 -0.013 0.000 1.194 107 K HN 0.921 nan 8.250 nan 0.000 0.434 108 I N -0.547 119.984 120.570 -0.064 0.000 2.892 108 I HA 0.598 4.765 4.170 -0.005 0.000 0.306 108 I C -0.894 175.116 176.117 -0.178 0.000 1.078 108 I CA -0.832 60.406 61.300 -0.103 0.000 1.032 108 I CB 2.018 39.959 38.000 -0.098 0.000 1.229 108 I HN 0.513 nan 8.210 nan 0.000 0.435 109 R N 2.910 123.301 120.500 -0.183 0.000 2.407 109 R HA 0.851 5.188 4.340 -0.005 0.000 0.298 109 R C -1.266 174.880 176.300 -0.257 0.000 1.166 109 R CA -0.335 55.624 56.100 -0.235 0.000 1.006 109 R CB 0.962 31.183 30.300 -0.132 0.000 1.145 109 R HN 1.045 nan 8.270 nan 0.000 0.538 110 A N 4.184 126.728 122.820 -0.460 0.000 2.344 110 A HA 0.724 5.040 4.320 -0.005 0.000 0.307 110 A C -0.956 176.517 177.584 -0.184 0.000 1.151 110 A CA -0.833 51.024 52.037 -0.299 0.000 0.842 110 A CB 1.111 19.970 19.000 -0.235 0.000 1.350 110 A HN 0.592 nan 8.150 nan 0.000 0.459 111 L N 0.891 122.154 121.223 0.066 0.000 2.331 111 L HA 0.436 4.773 4.340 -0.005 0.000 0.275 111 L C -0.202 176.874 176.870 0.344 0.000 1.022 111 L CA -1.090 53.879 54.840 0.214 0.000 0.812 111 L CB 1.381 43.510 42.059 0.116 0.000 1.257 111 L HN 0.917 nan 8.230 nan 0.000 0.435 112 D N 0.976 121.574 120.400 0.331 0.000 2.469 112 D HA 0.084 4.721 4.640 -0.005 0.000 0.278 112 D C 0.973 177.343 176.300 0.116 0.000 1.231 112 D CA -0.467 53.639 54.000 0.176 0.000 1.075 112 D CB 0.582 41.366 40.800 -0.027 0.000 1.121 112 D HN 0.410 nan 8.370 nan 0.000 0.571 113 R N -0.789 119.758 120.500 0.078 0.000 2.120 113 R HA -0.115 4.222 4.340 -0.005 0.000 0.234 113 R C 0.703 177.037 176.300 0.056 0.000 1.123 113 R CA 1.431 57.578 56.100 0.077 0.000 0.975 113 R CB -0.117 30.225 30.300 0.070 0.000 0.866 113 R HN 0.464 nan 8.270 nan 0.000 0.446 114 D N -1.097 119.328 120.400 0.042 0.000 2.349 114 D HA 0.035 4.672 4.640 -0.005 0.000 0.224 114 D C 0.754 177.081 176.300 0.045 0.000 1.029 114 D CA 1.042 55.063 54.000 0.035 0.000 0.879 114 D CB 0.471 41.284 40.800 0.020 0.000 0.906 114 D HN 0.494 nan 8.370 nan 0.000 0.528 115 G N 1.732 110.569 108.800 0.063 0.000 2.212 115 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.255 115 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.255 115 G C -0.038 174.906 174.900 0.074 0.000 1.062 115 G CA -0.197 44.944 45.100 0.068 0.000 0.815 115 G HN 0.252 nan 8.290 nan 0.000 0.497 116 K N 0.715 121.173 120.400 0.096 0.000 2.265 116 K HA 0.449 4.766 4.320 -0.005 0.000 0.267 116 K C -2.548 174.158 176.600 0.177 0.000 0.994 116 K CA -2.096 54.254 56.287 0.104 0.000 0.860 116 K CB 2.006 34.552 32.500 0.077 0.000 1.099 116 K HN -0.005 nan 8.250 nan 0.000 0.448 117 P HA -0.021 nan 4.420 nan 0.000 0.265 117 P C -1.109 176.332 177.300 0.235 0.000 1.193 117 P CA 0.086 63.267 63.100 0.135 0.000 0.765 117 P CB 0.225 31.963 31.700 0.063 0.000 0.823 118 F N -0.343 119.617 119.950 0.017 0.000 2.631 118 F HA 0.631 5.155 4.527 -0.006 0.000 0.308 118 F C -1.031 174.779 175.800 0.017 0.000 1.097 118 F CA -1.177 56.834 58.000 0.017 0.000 0.952 118 F CB 1.576 40.588 39.000 0.020 0.000 1.307 118 F HN 0.161 nan 8.300 nan 0.000 0.450 119 E N 2.067 122.251 120.200 -0.026 0.000 2.227 119 E HA 0.744 5.091 4.350 -0.005 0.000 0.268 119 E C -1.904 174.721 176.600 0.042 0.000 0.907 119 E CA -1.162 55.164 56.400 -0.124 0.000 0.786 119 E CB 3.025 32.695 29.700 -0.050 0.000 1.191 119 E HN 0.708 nan 8.360 nan 0.000 0.411 120 L N 1.553 122.771 121.223 -0.009 0.000 2.513 120 L HA 0.289 4.626 4.340 -0.005 0.000 0.261 120 L C -1.359 175.534 176.870 0.038 0.000 0.945 120 L CA -0.218 54.675 54.840 0.088 0.000 0.848 120 L CB 2.234 44.426 42.059 0.222 0.000 1.334 120 L HN 0.466 nan 8.230 nan 0.000 0.407 121 E N 2.172 122.399 120.200 0.044 0.000 2.249 121 E HA 0.754 5.101 4.350 -0.005 0.000 0.280 121 E C -0.958 175.664 176.600 0.037 0.000 1.016 121 E CA -0.454 55.963 56.400 0.029 0.000 0.830 121 E CB 1.609 31.323 29.700 0.023 0.000 1.081 121 E HN 0.643 nan 8.360 nan 0.000 0.395 122 A N 3.219 126.056 122.820 0.028 0.000 2.365 122 A HA 0.578 4.895 4.320 -0.005 0.000 0.318 122 A C -1.311 176.285 177.584 0.019 0.000 1.091 122 A CA -0.842 51.212 52.037 0.030 0.000 0.763 122 A CB 1.014 20.034 19.000 0.033 0.000 1.248 122 A HN 0.702 nan 8.150 nan 0.000 0.442 123 D N -0.067 120.343 120.400 0.017 0.000 2.601 123 D HA 0.668 5.305 4.640 -0.005 0.000 0.230 123 D C 0.646 176.949 176.300 0.006 0.000 1.106 123 D CA 0.160 54.166 54.000 0.010 0.000 0.873 123 D CB 1.278 42.083 40.800 0.009 0.000 1.515 123 D HN 1.502 nan 8.370 nan 0.000 0.468 124 G N 0.404 109.204 108.800 -0.001 0.000 2.565 124 G HA2 -0.355 3.602 3.960 -0.005 0.000 0.295 124 G HA3 -0.355 3.602 3.960 -0.005 0.000 0.295 124 G C 0.642 175.536 174.900 -0.010 0.000 1.165 124 G CA 0.459 45.556 45.100 -0.006 0.000 0.977 124 G HN 0.936 nan 8.290 nan 0.000 0.546 125 L N 0.215 121.432 121.223 -0.010 0.000 2.131 125 L HA 0.363 4.700 4.340 -0.005 0.000 0.206 125 L C 2.624 179.491 176.870 -0.006 0.000 1.087 125 L CA 2.615 57.445 54.840 -0.016 0.000 0.767 125 L CB -0.549 41.499 42.059 -0.019 0.000 0.917 125 L HN 0.684 nan 8.230 nan 0.000 0.441 126 L N -0.004 121.223 121.223 0.007 0.000 2.131 126 L HA -0.072 4.265 4.340 -0.005 0.000 0.210 126 L C 2.419 179.303 176.870 0.023 0.000 1.092 126 L CA 1.955 56.807 54.840 0.021 0.000 0.759 126 L CB -0.948 41.130 42.059 0.031 0.000 0.903 126 L HN 0.292 nan 8.230 nan 0.000 0.435 127 A N -0.649 122.180 122.820 0.015 0.000 1.968 127 A HA -0.090 4.227 4.320 -0.005 0.000 0.217 127 A C 2.203 179.796 177.584 0.015 0.000 1.169 127 A CA 1.681 53.727 52.037 0.015 0.000 0.638 127 A CB -0.690 18.314 19.000 0.007 0.000 0.812 127 A HN 0.498 nan 8.150 nan 0.000 0.446 128 I N -1.144 119.428 120.570 0.004 0.000 2.286 128 I HA -0.236 3.931 4.170 -0.005 0.000 0.245 128 I C 2.640 178.777 176.117 0.033 0.000 1.104 128 I CA 0.915 62.215 61.300 -0.000 0.000 1.397 128 I CB -0.494 37.484 38.000 -0.036 0.000 1.072 128 I HN 0.522 nan 8.210 nan 0.000 0.417 129 C N 1.574 120.890 119.300 0.026 0.000 2.436 129 C HA -0.158 4.299 4.460 -0.005 0.000 0.277 129 C C 2.796 177.842 174.990 0.094 0.000 1.241 129 C CA 0.921 59.971 59.018 0.053 0.000 1.721 129 C CB -0.834 26.922 27.740 0.025 0.000 2.043 129 C HN 0.405 nan 8.230 nan 0.000 0.472 130 I N 0.479 121.088 120.570 0.065 0.000 2.163 130 I HA -0.298 3.868 4.170 -0.005 0.000 0.243 130 I C 2.784 178.945 176.117 0.072 0.000 1.085 130 I CA 1.997 63.333 61.300 0.060 0.000 1.347 130 I CB -0.725 37.301 38.000 0.044 0.000 1.044 130 I HN 0.504 nan 8.210 nan 0.000 0.408 131 Q N -0.418 119.427 119.800 0.074 0.000 2.061 131 Q HA -0.298 4.039 4.340 -0.005 0.000 0.204 131 Q C 2.233 178.312 176.000 0.130 0.000 0.984 131 Q CA 2.075 57.926 55.803 0.080 0.000 0.846 131 Q CB -0.280 28.490 28.738 0.053 0.000 0.902 131 Q HN 0.546 nan 8.270 nan 0.000 0.421 132 H N 0.564 119.676 119.070 0.071 0.000 2.321 132 H HA -0.113 4.440 4.556 -0.004 0.000 0.300 132 H C 1.776 177.233 175.328 0.215 0.000 1.087 132 H CA 1.684 57.816 56.048 0.140 0.000 1.319 132 H CB 0.301 30.128 29.762 0.110 0.000 1.379 132 H HN 0.154 nan 8.280 nan 0.000 0.501 133 E N -0.018 120.278 120.200 0.159 0.000 2.150 133 E HA -0.131 4.216 4.350 -0.005 0.000 0.193 133 E C 2.308 178.950 176.600 0.071 0.000 0.985 133 E CA 0.914 57.360 56.400 0.077 0.000 0.814 133 E CB -0.206 29.516 29.700 0.037 0.000 0.752 133 E HN 0.624 nan 8.360 nan 0.000 0.466 134 M N 0.591 120.229 119.600 0.064 0.000 2.254 134 M HA -0.112 4.365 4.480 -0.005 0.000 0.265 134 M C 1.535 177.862 176.300 0.045 0.000 1.066 134 M CA 0.889 56.217 55.300 0.047 0.000 1.123 134 M CB -0.074 32.548 32.600 0.038 0.000 1.388 134 M HN -0.107 nan 8.290 nan 0.000 0.425 135 D N -0.015 120.412 120.400 0.045 0.000 2.106 135 D HA -0.197 4.439 4.640 -0.005 0.000 0.191 135 D C 1.910 178.175 176.300 -0.059 0.000 0.997 135 D CA 1.314 55.315 54.000 0.003 0.000 0.834 135 D CB -0.440 40.360 40.800 -0.000 0.000 0.956 135 D HN 0.409 nan 8.370 nan 0.000 0.448 136 H N -0.093 118.921 119.070 -0.093 0.000 2.422 136 H HA -0.064 4.488 4.556 -0.007 0.000 0.298 136 H C 2.287 177.595 175.328 -0.033 0.000 1.098 136 H CA 0.698 56.699 56.048 -0.079 0.000 1.315 136 H CB -0.046 29.656 29.762 -0.101 0.000 1.382 136 H HN 0.209 nan 8.280 nan 0.000 0.523 137 L N 0.806 122.082 121.223 0.088 0.000 2.275 137 L HA -0.085 4.252 4.340 -0.005 0.000 0.215 137 L C 1.943 178.834 176.870 0.036 0.000 1.119 137 L CA 0.605 55.479 54.840 0.057 0.000 0.790 137 L CB 0.013 42.095 42.059 0.039 0.000 0.919 137 L HN 0.122 nan 8.230 nan 0.000 0.443 138 V N -3.734 116.187 119.914 0.012 0.000 3.177 138 V HA 0.504 4.621 4.120 -0.005 0.000 0.342 138 V C 1.245 177.319 176.094 -0.032 0.000 1.379 138 V CA 0.176 62.472 62.300 -0.007 0.000 1.191 138 V CB -0.419 31.399 31.823 -0.009 0.000 1.167 138 V HN 0.434 nan 8.190 nan 0.000 0.471 139 G N 0.721 109.501 108.800 -0.034 0.000 2.155 139 G HA2 -0.297 3.660 3.960 -0.005 0.000 0.257 139 G HA3 -0.297 3.660 3.960 -0.005 0.000 0.257 139 G C 0.175 174.995 174.900 -0.133 0.000 0.983 139 G CA 0.684 45.745 45.100 -0.064 0.000 0.676 139 G HN 0.650 nan 8.290 nan 0.000 0.528 140 K N -0.135 120.168 120.400 -0.162 0.000 2.172 140 K HA 0.691 5.008 4.320 -0.005 0.000 0.276 140 K C 0.445 176.846 176.600 -0.331 0.000 1.013 140 K CA -0.411 55.752 56.287 -0.207 0.000 0.913 140 K CB 1.138 33.553 32.500 -0.141 0.000 1.055 140 K HN 0.229 nan 8.250 nan 0.000 0.461 141 L N 3.226 124.264 121.223 -0.309 0.000 2.333 141 L HA 0.353 4.689 4.340 -0.005 0.000 0.269 141 L C 1.209 178.015 176.870 -0.107 0.000 1.010 141 L CA -0.894 53.742 54.840 -0.340 0.000 0.818 141 L CB 0.888 42.735 42.059 -0.354 0.000 1.306 141 L HN 0.692 nan 8.230 nan 0.000 0.430 142 F N 0.950 120.974 119.950 0.123 0.000 2.192 142 F HA -0.261 4.264 4.527 -0.003 0.000 0.301 142 F C 2.112 178.072 175.800 0.267 0.000 1.079 142 F CA 1.528 59.715 58.000 0.311 0.000 1.303 142 F CB -0.657 38.531 39.000 0.312 0.000 1.024 142 F HN 0.550 nan 8.300 nan 0.000 0.494 143 M N -0.292 118.913 119.600 -0.658 0.000 2.460 143 M HA -0.030 4.447 4.480 -0.005 0.000 0.263 143 M C 0.794 176.995 176.300 -0.165 0.000 1.071 143 M CA 1.675 56.712 55.300 -0.438 0.000 1.096 143 M CB -0.785 31.446 32.600 -0.615 0.000 1.408 143 M HN -0.044 nan 8.290 nan 0.000 0.463 144 D N 0.652 120.938 120.400 -0.190 0.000 2.219 144 D HA -0.108 4.529 4.640 -0.005 0.000 0.205 144 D C 1.508 177.669 176.300 -0.232 0.000 0.970 144 D CA 1.398 55.249 54.000 -0.249 0.000 0.851 144 D CB -0.475 40.097 40.800 -0.380 0.000 0.943 144 D HN 0.591 nan 8.370 nan 0.000 0.488 145 Y N 0.513 120.808 120.300 -0.008 0.000 2.516 145 Y HA 0.091 4.639 4.550 -0.004 0.000 0.291 145 Y C 1.366 177.283 175.900 0.027 0.000 1.131 145 Y CA -0.032 58.082 58.100 0.023 0.000 1.281 145 Y CB -0.034 38.462 38.460 0.060 0.000 1.013 145 Y HN -0.129 nan 8.280 nan 0.000 0.554 146 L N -0.369 120.947 121.223 0.155 0.000 2.479 146 L HA 0.198 4.535 4.340 -0.005 0.000 0.249 146 L C 0.950 177.849 176.870 0.048 0.000 1.178 146 L CA -0.819 54.084 54.840 0.106 0.000 0.811 146 L CB 0.297 42.419 42.059 0.104 0.000 1.187 146 L HN -0.009 nan 8.230 nan 0.000 0.480 147 S N -0.365 115.360 115.700 0.041 0.000 2.584 147 S HA 0.144 4.611 4.470 -0.005 0.000 0.270 147 S C -1.887 172.716 174.600 0.005 0.000 1.346 147 S CA -0.943 57.269 58.200 0.021 0.000 1.018 147 S CB 0.839 64.052 63.200 0.022 0.000 0.899 147 S HN 0.390 nan 8.310 nan 0.000 0.542 148 P HA -0.093 nan 4.420 nan 0.000 0.216 148 P C 1.493 178.788 177.300 -0.008 0.000 1.150 148 P CA 1.065 64.157 63.100 -0.013 0.000 0.843 148 P CB -0.063 31.630 31.700 -0.013 0.000 0.787 149 L N -0.609 120.614 121.223 -0.000 0.000 1.994 149 L HA -0.195 4.141 4.340 -0.005 0.000 0.208 149 L C 2.424 179.298 176.870 0.006 0.000 1.071 149 L CA 1.723 56.565 54.840 0.003 0.000 0.745 149 L CB -0.761 41.302 42.059 0.007 0.000 0.892 149 L HN -0.077 nan 8.230 nan 0.000 0.431 150 K N -0.427 119.981 120.400 0.013 0.000 2.113 150 K HA -0.253 4.064 4.320 -0.005 0.000 0.208 150 K C 2.137 178.743 176.600 0.009 0.000 1.047 150 K CA 1.575 57.876 56.287 0.023 0.000 0.928 150 K CB -0.122 32.403 32.500 0.040 0.000 0.716 150 K HN 0.469 nan 8.250 nan 0.000 0.446 151 Q N -0.030 119.764 119.800 -0.010 0.000 2.049 151 Q HA -0.117 4.219 4.340 -0.005 0.000 0.198 151 Q C 2.216 178.199 176.000 -0.027 0.000 0.971 151 Q CA 0.815 56.597 55.803 -0.034 0.000 0.833 151 Q CB 0.068 28.776 28.738 -0.050 0.000 0.896 151 Q HN 0.281 nan 8.270 nan 0.000 0.434 152 Q N 0.863 120.652 119.800 -0.017 0.000 2.061 152 Q HA -0.163 4.174 4.340 -0.005 0.000 0.204 152 Q C 2.044 178.041 176.000 -0.005 0.000 0.984 152 Q CA 1.439 57.234 55.803 -0.012 0.000 0.846 152 Q CB -0.280 28.453 28.738 -0.008 0.000 0.902 152 Q HN 0.333 nan 8.270 nan 0.000 0.421 153 R N 0.194 120.695 120.500 0.001 0.000 2.073 153 R HA -0.064 4.272 4.340 -0.005 0.000 0.234 153 R C 2.467 178.773 176.300 0.010 0.000 1.134 153 R CA 1.163 57.268 56.100 0.008 0.000 0.952 153 R CB -0.409 29.899 30.300 0.015 0.000 0.850 153 R HN 0.216 nan 8.270 nan 0.000 0.433 154 I N 0.454 121.029 120.570 0.007 0.000 2.163 154 I HA -0.316 3.851 4.170 -0.005 0.000 0.243 154 I C 2.402 178.519 176.117 -0.001 0.000 1.085 154 I CA 1.505 62.810 61.300 0.008 0.000 1.347 154 I CB -0.150 37.844 38.000 -0.010 0.000 1.044 154 I HN 0.142 nan 8.210 nan 0.000 0.408 155 R N 0.108 120.601 120.500 -0.012 0.000 2.075 155 R HA -0.157 4.179 4.340 -0.005 0.000 0.232 155 R C 2.128 178.430 176.300 0.003 0.000 1.126 155 R CA 1.253 57.347 56.100 -0.009 0.000 0.963 155 R CB -0.195 30.095 30.300 -0.017 0.000 0.858 155 R HN 0.438 nan 8.270 nan 0.000 0.435 156 Q N -0.207 119.595 119.800 0.004 0.000 2.424 156 Q HA 0.038 4.374 4.340 -0.005 0.000 0.204 156 Q C 1.499 177.507 176.000 0.013 0.000 0.933 156 Q CA 0.491 56.298 55.803 0.008 0.000 0.929 156 Q CB 0.462 29.203 28.738 0.005 0.000 1.037 156 Q HN 0.203 nan 8.270 nan 0.000 0.511 157 K N -0.103 120.307 120.400 0.016 0.000 2.057 157 K HA -0.087 4.230 4.320 -0.005 0.000 0.206 157 K C 1.905 178.521 176.600 0.025 0.000 1.050 157 K CA 1.194 57.494 56.287 0.021 0.000 0.935 157 K CB 0.144 32.659 32.500 0.025 0.000 0.715 157 K HN 0.032 nan 8.250 nan 0.000 0.439 158 V N 1.182 121.112 119.914 0.027 0.000 2.323 158 V HA -0.126 3.991 4.120 -0.005 0.000 0.244 158 V C 1.524 177.638 176.094 0.034 0.000 1.041 158 V CA 1.268 63.590 62.300 0.037 0.000 1.025 158 V CB -0.248 31.600 31.823 0.041 0.000 0.656 158 V HN 0.342 nan 8.190 nan 0.000 0.451 159 E N 0.000 120.215 120.200 0.025 0.000 2.725 159 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 159 E CA 0.000 56.412 56.400 0.020 0.000 0.976 159 E CB 0.000 29.709 29.700 0.014 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440