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 1kz9_1_D DATA FIRST_RESID 12 DATA SEQUENCE DLKGPELRIL IVHARWNLQA IEPLVKGAVE TMIEKHDVKL ENIDIESVPG DATA SEQUENCE SWELPQGIRA SIARNTYDAV IGIGVLIKGS TMHFEYISEA VVHGLMRVGL DATA SEQUENCE DSGVPVIFGL LTVLNEEQAL YRAGLNGGHN HGNDWGSAAV EMGLKAL 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.340 176.300 0.066 0.000 2.045 12 D CA 0.000 54.021 54.000 0.034 0.000 0.868 12 D CB 0.000 40.823 40.800 0.038 0.000 0.688 13 L N 2.607 123.911 121.223 0.135 0.000 2.264 13 L HA 0.368 4.708 4.340 -0.000 0.000 0.289 13 L C -0.148 176.861 176.870 0.232 0.000 1.044 13 L CA -0.257 54.681 54.840 0.163 0.000 0.807 13 L CB 1.183 43.331 42.059 0.147 0.000 1.192 13 L HN -0.363 nan 8.230 nan 0.000 0.425 14 K N 2.708 123.185 120.400 0.128 0.000 2.221 14 K HA 0.611 4.931 4.320 -0.000 0.000 0.258 14 K C 0.074 176.727 176.600 0.088 0.000 0.944 14 K CA -0.507 55.848 56.287 0.112 0.000 0.823 14 K CB 2.216 34.752 32.500 0.060 0.000 1.113 14 K HN 0.709 nan 8.250 nan 0.000 0.431 15 G N 3.556 112.411 108.800 0.091 0.000 4.332 15 G HA2 0.198 4.158 3.960 -0.000 0.000 0.321 15 G HA3 0.198 4.158 3.960 -0.000 0.000 0.321 15 G C -1.629 173.304 174.900 0.055 0.000 1.439 15 G CA -0.879 44.257 45.100 0.060 0.000 0.900 15 G HN 0.242 nan 8.290 nan 0.000 0.515 16 P HA -0.053 nan 4.420 nan 0.000 0.223 16 P C 0.745 178.064 177.300 0.032 0.000 1.151 16 P CA 0.936 64.060 63.100 0.039 0.000 0.787 16 P CB 0.731 32.449 31.700 0.031 0.000 0.788 17 E N -0.639 119.578 120.200 0.029 0.000 2.463 17 E HA 0.169 4.519 4.350 -0.000 0.000 0.193 17 E C 0.473 177.088 176.600 0.025 0.000 1.041 17 E CA -0.305 56.108 56.400 0.022 0.000 0.879 17 E CB 0.036 29.745 29.700 0.016 0.000 0.997 17 E HN 0.325 nan 8.360 nan 0.000 0.478 18 L N 1.403 122.647 121.223 0.035 0.000 2.371 18 L HA 0.289 4.629 4.340 -0.000 0.000 0.272 18 L C 0.226 177.131 176.870 0.058 0.000 1.124 18 L CA -0.129 54.736 54.840 0.042 0.000 0.816 18 L CB 0.740 42.825 42.059 0.042 0.000 1.129 18 L HN -0.149 nan 8.230 nan 0.000 0.448 19 R N 3.869 124.415 120.500 0.076 0.000 2.288 19 R HA 0.549 4.889 4.340 -0.000 0.000 0.326 19 R C -0.956 175.475 176.300 0.217 0.000 0.959 19 R CA -0.498 55.676 56.100 0.125 0.000 0.834 19 R CB 1.340 31.680 30.300 0.067 0.000 1.157 19 R HN 0.371 nan 8.270 nan 0.000 0.470 20 I N 3.913 124.596 120.570 0.188 0.000 2.460 20 I HA 0.359 4.529 4.170 -0.000 0.000 0.298 20 I C -0.493 175.646 176.117 0.036 0.000 0.989 20 I CA -1.113 60.260 61.300 0.121 0.000 1.173 20 I CB 1.579 39.615 38.000 0.060 0.000 1.338 20 I HN 0.413 nan 8.210 nan 0.000 0.456 21 L N 7.088 128.189 121.223 -0.203 0.000 2.341 21 L HA 0.619 4.959 4.340 -0.000 0.000 0.278 21 L C -0.960 175.767 176.870 -0.237 0.000 1.005 21 L CA -0.098 54.454 54.840 -0.481 0.000 0.818 21 L CB 1.300 42.641 42.059 -1.196 0.000 1.259 21 L HN 0.393 nan 8.230 nan 0.000 0.418 22 I N 5.911 126.391 120.570 -0.149 0.000 2.410 22 I HA 0.416 4.586 4.170 -0.000 0.000 0.286 22 I C -1.012 175.072 176.117 -0.056 0.000 1.009 22 I CA -0.790 60.477 61.300 -0.055 0.000 1.111 22 I CB 1.914 39.934 38.000 0.035 0.000 1.262 22 I HN 0.282 nan 8.210 nan 0.000 0.443 23 V N 6.059 125.931 119.914 -0.070 0.000 2.384 23 V HA 0.393 4.513 4.120 -0.000 0.000 0.287 23 V C -0.629 175.446 176.094 -0.032 0.000 1.020 23 V CA -0.608 61.633 62.300 -0.099 0.000 0.850 23 V CB 1.233 32.986 31.823 -0.116 0.000 0.987 23 V HN 0.818 nan 8.190 nan 0.000 0.436 24 H N 2.696 121.755 119.070 -0.018 0.000 2.690 24 H HA 0.899 5.455 4.556 -0.000 0.000 0.368 24 H C -0.239 175.106 175.328 0.028 0.000 1.150 24 H CA -0.347 55.703 56.048 0.003 0.000 1.174 24 H CB 1.550 31.324 29.762 0.021 0.000 1.684 24 H HN 0.746 nan 8.280 nan 0.000 0.538 25 A N 2.121 125.067 122.820 0.210 0.000 2.272 25 A HA 0.384 4.704 4.320 -0.000 0.000 0.275 25 A C 0.798 178.579 177.584 0.327 0.000 1.096 25 A CA -0.745 51.410 52.037 0.196 0.000 0.822 25 A CB 0.446 19.562 19.000 0.194 0.000 1.088 25 A HN 0.914 nan 8.150 nan 0.000 0.495 26 R N -0.928 119.726 120.500 0.256 0.000 2.365 26 R HA 0.032 4.372 4.340 -0.000 0.000 0.223 26 R C -0.508 175.908 176.300 0.193 0.000 0.899 26 R CA -0.257 55.981 56.100 0.229 0.000 1.059 26 R CB 0.259 30.663 30.300 0.172 0.000 1.086 26 R HN 0.759 nan 8.270 nan 0.000 0.522 27 W N 2.530 123.885 121.300 0.092 0.000 2.253 27 W HA 0.014 4.674 4.660 -0.000 0.000 0.322 27 W C 0.238 176.798 176.519 0.068 0.000 1.342 27 W CA 0.690 58.080 57.345 0.076 0.000 1.218 27 W CB 0.161 29.672 29.460 0.085 0.000 1.205 27 W HN 0.218 nan 8.180 nan 0.000 0.551 28 N N 4.647 122.871 118.700 -0.794 0.000 2.753 28 N HA -0.253 4.487 4.740 -0.000 0.000 0.252 28 N C 0.631 175.991 175.510 -0.250 0.000 1.071 28 N CA 0.282 52.923 53.050 -0.681 0.000 0.690 28 N CB -0.765 37.339 38.487 -0.638 0.000 0.906 28 N HN 0.656 nan 8.380 nan 0.000 0.552 29 L N 0.149 121.251 121.223 -0.201 0.000 2.265 29 L HA -0.198 4.142 4.340 -0.000 0.000 0.215 29 L C 2.496 179.301 176.870 -0.109 0.000 1.117 29 L CA 1.394 56.166 54.840 -0.114 0.000 0.782 29 L CB -0.324 41.683 42.059 -0.087 0.000 0.914 29 L HN 0.580 nan 8.230 nan 0.000 0.441 30 Q N 0.297 120.020 119.800 -0.128 0.000 2.234 30 Q HA -0.233 4.107 4.340 -0.000 0.000 0.206 30 Q C 2.012 177.967 176.000 -0.074 0.000 0.980 30 Q CA 1.828 57.573 55.803 -0.096 0.000 0.869 30 Q CB 0.085 28.762 28.738 -0.102 0.000 0.912 30 Q HN 0.548 nan 8.270 nan 0.000 0.436 31 A N -0.256 122.522 122.820 -0.069 0.000 2.035 31 A HA 0.088 4.408 4.320 -0.000 0.000 0.208 31 A C 1.789 179.358 177.584 -0.026 0.000 1.206 31 A CA -0.056 51.959 52.037 -0.036 0.000 0.773 31 A CB 0.062 19.059 19.000 -0.005 0.000 0.878 31 A HN 0.336 nan 8.150 nan 0.000 0.469 32 I N 0.765 121.315 120.570 -0.033 0.000 2.142 32 I HA -0.220 3.950 4.170 -0.000 0.000 0.240 32 I C 2.296 178.353 176.117 -0.099 0.000 1.078 32 I CA 1.594 62.868 61.300 -0.044 0.000 1.343 32 I CB -1.508 36.451 38.000 -0.069 0.000 1.046 32 I HN 0.454 nan 8.210 nan 0.000 0.405 33 E N 0.610 120.738 120.200 -0.119 0.000 2.048 33 E HA -0.234 4.116 4.350 -0.000 0.000 0.202 33 E C -0.315 176.233 176.600 -0.086 0.000 1.021 33 E CA 1.816 58.145 56.400 -0.118 0.000 0.825 33 E CB -1.178 28.466 29.700 -0.092 0.000 0.756 33 E HN 0.397 nan 8.360 nan 0.000 0.454 34 P HA -0.178 nan 4.420 nan 0.000 0.216 34 P C 1.295 178.543 177.300 -0.088 0.000 1.150 34 P CA 1.195 64.248 63.100 -0.078 0.000 0.843 34 P CB -0.006 31.647 31.700 -0.079 0.000 0.787 35 L N -1.394 119.786 121.223 -0.071 0.000 2.005 35 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 35 L C 2.404 179.274 176.870 -0.001 0.000 1.072 35 L CA 1.360 56.168 54.840 -0.054 0.000 0.744 35 L CB -1.298 40.803 42.059 0.070 0.000 0.895 35 L HN -0.152 nan 8.230 nan 0.000 0.433 36 V N 0.202 120.115 119.914 -0.003 0.000 2.332 36 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 36 V C 2.596 178.687 176.094 -0.005 0.000 1.055 36 V CA 2.063 64.365 62.300 0.003 0.000 1.038 36 V CB -0.595 31.173 31.823 -0.092 0.000 0.651 36 V HN 0.443 nan 8.190 nan 0.000 0.450 37 K N 0.164 120.543 120.400 -0.036 0.000 2.009 37 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 37 K C 2.199 178.780 176.600 -0.032 0.000 1.049 37 K CA 1.809 58.077 56.287 -0.032 0.000 0.929 37 K CB -0.712 31.761 32.500 -0.045 0.000 0.714 37 K HN 0.488 nan 8.250 nan 0.000 0.440 38 G N 0.209 108.973 108.800 -0.060 0.000 2.422 38 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 38 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 38 G C 1.547 176.419 174.900 -0.046 0.000 1.146 38 G CA 0.977 46.029 45.100 -0.080 0.000 0.769 38 G HN 0.464 nan 8.290 nan 0.000 0.547 39 A N 0.059 122.871 122.820 -0.013 0.000 1.902 39 A HA 0.097 4.417 4.320 -0.000 0.000 0.217 39 A C 2.616 180.232 177.584 0.054 0.000 1.181 39 A CA 1.828 53.894 52.037 0.048 0.000 0.623 39 A CB -0.585 18.495 19.000 0.133 0.000 0.818 39 A HN 0.248 nan 8.150 nan 0.000 0.443 40 V N -0.042 119.896 119.914 0.041 0.000 2.270 40 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 40 V C 2.422 178.539 176.094 0.037 0.000 1.043 40 V CA 2.257 64.582 62.300 0.042 0.000 1.014 40 V CB -0.935 30.908 31.823 0.033 0.000 0.645 40 V HN 0.628 nan 8.190 nan 0.000 0.447 41 E N -0.015 120.196 120.200 0.018 0.000 2.070 41 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 41 E C 2.284 178.899 176.600 0.025 0.000 1.004 41 E CA 2.010 58.418 56.400 0.012 0.000 0.805 41 E CB -0.337 29.358 29.700 -0.008 0.000 0.744 41 E HN 0.583 nan 8.360 nan 0.000 0.451 42 T N 1.016 115.590 114.554 0.033 0.000 2.720 42 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 42 T C 1.870 176.662 174.700 0.154 0.000 1.037 42 T CA 1.306 63.446 62.100 0.066 0.000 1.144 42 T CB -0.120 68.793 68.868 0.075 0.000 0.864 42 T HN 0.161 nan 8.240 nan 0.000 0.444 43 M N 0.033 119.730 119.600 0.162 0.000 2.132 43 M HA 0.014 4.494 4.480 -0.000 0.000 0.263 43 M C 2.209 178.597 176.300 0.148 0.000 1.065 43 M CA 1.555 56.978 55.300 0.205 0.000 1.122 43 M CB -0.541 32.128 32.600 0.115 0.000 1.365 43 M HN 0.239 nan 8.290 nan 0.000 0.411 44 I N 0.107 120.726 120.570 0.082 0.000 2.141 44 I HA -0.240 3.930 4.170 -0.000 0.000 0.236 44 I C 2.130 178.261 176.117 0.024 0.000 1.071 44 I CA 1.477 62.807 61.300 0.051 0.000 1.345 44 I CB -0.513 37.508 38.000 0.035 0.000 1.066 44 I HN 0.286 nan 8.210 nan 0.000 0.406 45 E N 0.436 120.640 120.200 0.007 0.000 2.204 45 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 45 E C 1.891 178.454 176.600 -0.062 0.000 0.990 45 E CA 0.982 57.369 56.400 -0.021 0.000 0.821 45 E CB 0.071 29.757 29.700 -0.022 0.000 0.750 45 E HN 0.351 nan 8.360 nan 0.000 0.477 46 K N -0.758 119.580 120.400 -0.103 0.000 2.425 46 K HA 0.063 4.383 4.320 -0.000 0.000 0.201 46 K C 0.907 177.208 176.600 -0.499 0.000 1.128 46 K CA 0.143 56.259 56.287 -0.285 0.000 1.000 46 K CB 0.709 33.004 32.500 -0.342 0.000 0.961 46 K HN 0.089 nan 8.250 nan 0.000 0.555 47 H N 0.152 119.230 119.070 0.012 0.000 2.923 47 H HA 0.123 4.679 4.556 -0.000 0.000 0.268 47 H C -0.734 174.604 175.328 0.016 0.000 1.148 47 H CA -0.006 56.051 56.048 0.016 0.000 1.146 47 H CB 0.895 30.670 29.762 0.022 0.000 1.607 47 H HN 0.169 nan 8.280 nan 0.000 0.566 48 D N 0.859 121.299 120.400 0.068 0.000 2.772 48 D HA -0.137 4.503 4.640 -0.000 0.000 0.233 48 D C 0.002 176.341 176.300 0.065 0.000 1.143 48 D CA 0.362 54.393 54.000 0.051 0.000 0.700 48 D CB -1.708 39.115 40.800 0.039 0.000 1.076 48 D HN 0.116 nan 8.370 nan 0.000 0.430 49 V N 0.288 120.251 119.914 0.082 0.000 2.546 49 V HA 0.121 4.240 4.120 -0.000 0.000 0.284 49 V C 1.069 177.195 176.094 0.054 0.000 1.050 49 V CA -0.350 61.993 62.300 0.072 0.000 0.981 49 V CB 1.592 33.464 31.823 0.082 0.000 0.990 49 V HN -0.030 nan 8.190 nan 0.000 0.474 50 K N 3.928 124.356 120.400 0.047 0.000 2.276 50 K HA 0.293 4.613 4.320 -0.000 0.000 0.283 50 K C 0.999 177.624 176.600 0.042 0.000 1.044 50 K CA -0.379 55.931 56.287 0.039 0.000 0.944 50 K CB 1.230 33.750 32.500 0.033 0.000 1.012 50 K HN 0.560 nan 8.250 nan 0.000 0.472 51 L N 3.162 124.407 121.223 0.037 0.000 2.051 51 L HA -0.255 4.085 4.340 -0.000 0.000 0.214 51 L C 2.338 179.233 176.870 0.041 0.000 1.076 51 L CA 1.710 56.573 54.840 0.038 0.000 0.758 51 L CB -0.112 41.965 42.059 0.030 0.000 0.890 51 L HN 0.771 nan 8.230 nan 0.000 0.433 52 E N -1.051 119.172 120.200 0.037 0.000 2.409 52 E HA -0.198 4.152 4.350 -0.000 0.000 0.198 52 E C 0.637 177.266 176.600 0.048 0.000 1.024 52 E CA 0.714 57.136 56.400 0.038 0.000 0.861 52 E CB -0.431 29.286 29.700 0.029 0.000 0.788 52 E HN 0.543 nan 8.360 nan 0.000 0.521 53 N N 0.643 119.376 118.700 0.053 0.000 2.251 53 N HA 0.234 4.974 4.740 -0.000 0.000 0.217 53 N C -0.414 175.155 175.510 0.098 0.000 1.124 53 N CA 0.073 53.164 53.050 0.068 0.000 0.843 53 N CB 0.686 39.207 38.487 0.057 0.000 1.024 53 N HN 0.236 nan 8.380 nan 0.000 0.501 54 I N 1.071 121.694 120.570 0.088 0.000 2.420 54 I HA 0.165 4.335 4.170 -0.000 0.000 0.282 54 I C -0.807 175.362 176.117 0.086 0.000 1.019 54 I CA -0.734 60.618 61.300 0.087 0.000 1.130 54 I CB 1.290 39.328 38.000 0.064 0.000 1.262 54 I HN -0.316 nan 8.210 nan 0.000 0.454 55 D N 7.533 127.996 120.400 0.104 0.000 2.249 55 D HA 0.463 5.103 4.640 -0.000 0.000 0.246 55 D C -0.166 176.143 176.300 0.015 0.000 1.114 55 D CA 0.141 54.189 54.000 0.081 0.000 0.854 55 D CB 1.794 42.684 40.800 0.150 0.000 1.132 55 D HN 0.293 nan 8.370 nan 0.000 0.461 56 I N 2.457 123.047 120.570 0.033 0.000 2.382 56 I HA 0.225 4.395 4.170 -0.000 0.000 0.285 56 I C 0.351 176.475 176.117 0.011 0.000 1.007 56 I CA -0.501 60.824 61.300 0.042 0.000 1.142 56 I CB 1.087 39.143 38.000 0.094 0.000 1.289 56 I HN 0.071 nan 8.210 nan 0.000 0.453 57 E N 4.128 124.293 120.200 -0.058 0.000 2.263 57 E HA 0.627 4.977 4.350 -0.000 0.000 0.264 57 E C -0.853 175.561 176.600 -0.310 0.000 0.923 57 E CA -0.688 55.639 56.400 -0.121 0.000 0.802 57 E CB 2.685 32.329 29.700 -0.093 0.000 1.228 57 E HN 0.626 nan 8.360 nan 0.000 0.417 58 S N -0.266 115.240 115.700 -0.324 0.000 2.632 58 S HA 0.788 5.258 4.470 -0.000 0.000 0.289 58 S C -0.589 173.890 174.600 -0.201 0.000 1.115 58 S CA -0.709 57.201 58.200 -0.483 0.000 0.889 58 S CB 1.575 64.444 63.200 -0.551 0.000 1.116 58 S HN 0.406 nan 8.310 nan 0.000 0.486 59 V N -2.374 117.458 119.914 -0.136 0.000 3.114 59 V HA 0.643 4.763 4.120 -0.000 0.000 0.308 59 V C -2.601 173.516 176.094 0.038 0.000 1.168 59 V CA -2.298 59.985 62.300 -0.028 0.000 1.015 59 V CB 0.829 32.643 31.823 -0.015 0.000 1.050 59 V HN 0.622 nan 8.190 nan 0.000 0.433 60 P HA 0.045 nan 4.420 nan 0.000 0.211 60 P C 0.670 178.066 177.300 0.161 0.000 1.181 60 P CA 2.461 65.628 63.100 0.113 0.000 0.929 60 P CB -0.037 31.727 31.700 0.106 0.000 0.789 61 G N -3.139 105.756 108.800 0.158 0.000 3.015 61 G HA2 0.339 4.299 3.960 -0.000 0.000 0.281 61 G HA3 0.339 4.299 3.960 -0.000 0.000 0.281 61 G C 0.586 175.578 174.900 0.154 0.000 1.386 61 G CA -0.123 45.084 45.100 0.180 0.000 0.959 61 G HN -0.098 nan 8.290 nan 0.000 0.522 62 S N -0.614 115.173 115.700 0.144 0.000 2.442 62 S HA -0.103 4.367 4.470 -0.000 0.000 0.236 62 S C 1.502 176.170 174.600 0.113 0.000 1.007 62 S CA 0.897 59.158 58.200 0.101 0.000 0.965 62 S CB -0.214 63.031 63.200 0.075 0.000 0.773 62 S HN 0.595 nan 8.310 nan 0.000 0.504 63 W N 2.491 123.784 121.300 -0.011 0.000 2.388 63 W HA -0.082 4.578 4.660 0.000 0.000 0.294 63 W C 0.881 177.397 176.519 -0.005 0.000 1.212 63 W CA 1.161 58.497 57.345 -0.015 0.000 1.271 63 W CB -0.108 29.346 29.460 -0.011 0.000 1.126 63 W HN 0.276 nan 8.180 nan 0.000 0.535 64 E N 0.707 120.976 120.200 0.115 0.000 2.482 64 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 64 E C 1.843 178.400 176.600 -0.071 0.000 1.047 64 E CA 0.283 56.690 56.400 0.013 0.000 0.869 64 E CB -0.568 29.188 29.700 0.094 0.000 0.836 64 E HN 0.063 nan 8.360 nan 0.000 0.520 65 L N 1.005 122.185 121.223 -0.071 0.000 1.978 65 L HA -0.170 4.170 4.340 -0.000 0.000 0.218 65 L C -0.816 175.985 176.870 -0.115 0.000 1.075 65 L CA 2.195 56.987 54.840 -0.081 0.000 0.767 65 L CB -1.416 40.604 42.059 -0.064 0.000 0.890 65 L HN 0.133 nan 8.230 nan 0.000 0.434 66 P HA -0.205 nan 4.420 nan 0.000 0.215 66 P C 1.598 178.818 177.300 -0.133 0.000 1.157 66 P CA 1.492 64.498 63.100 -0.156 0.000 0.874 66 P CB -0.103 31.466 31.700 -0.218 0.000 0.790 67 Q N -1.116 118.592 119.800 -0.153 0.000 2.170 67 Q HA -0.082 4.258 4.340 -0.000 0.000 0.203 67 Q C 2.372 178.333 176.000 -0.065 0.000 0.976 67 Q CA 1.636 57.379 55.803 -0.100 0.000 0.858 67 Q CB -1.001 27.682 28.738 -0.092 0.000 0.907 67 Q HN 0.307 nan 8.270 nan 0.000 0.433 68 G N 1.346 110.105 108.800 -0.068 0.000 2.421 68 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 68 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 68 G C 1.470 176.333 174.900 -0.061 0.000 1.171 68 G CA 0.489 45.555 45.100 -0.056 0.000 0.775 68 G HN 0.206 nan 8.290 nan 0.000 0.543 69 I N 0.077 120.602 120.570 -0.075 0.000 2.179 69 I HA -0.143 4.026 4.170 -0.000 0.000 0.242 69 I C 2.838 178.927 176.117 -0.045 0.000 1.088 69 I CA 1.194 62.448 61.300 -0.076 0.000 1.357 69 I CB -0.296 37.654 38.000 -0.084 0.000 1.051 69 I HN 0.115 nan 8.210 nan 0.000 0.409 70 R N 1.381 121.854 120.500 -0.044 0.000 2.083 70 R HA -0.226 4.114 4.340 -0.000 0.000 0.237 70 R C 2.385 178.681 176.300 -0.005 0.000 1.137 70 R CA 1.940 58.024 56.100 -0.026 0.000 0.951 70 R CB -0.339 29.939 30.300 -0.037 0.000 0.851 70 R HN 0.366 nan 8.270 nan 0.000 0.434 71 A N 0.127 122.941 122.820 -0.009 0.000 1.908 71 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 71 A C 2.252 179.854 177.584 0.029 0.000 1.181 71 A CA 2.045 54.085 52.037 0.006 0.000 0.627 71 A CB -0.545 18.455 19.000 0.001 0.000 0.818 71 A HN 0.466 nan 8.150 nan 0.000 0.445 72 S N -0.092 115.626 115.700 0.031 0.000 2.355 72 S HA -0.097 4.373 4.470 -0.000 0.000 0.222 72 S C 1.709 176.424 174.600 0.191 0.000 1.031 72 S CA 1.274 59.526 58.200 0.088 0.000 0.993 72 S CB -0.570 62.642 63.200 0.020 0.000 0.859 72 S HN 0.780 nan 8.310 nan 0.000 0.453 73 I N -0.597 120.062 120.570 0.149 0.000 3.528 73 I HA 0.229 4.399 4.170 -0.000 0.000 0.298 73 I C 1.502 177.684 176.117 0.107 0.000 1.281 73 I CA 0.403 61.829 61.300 0.210 0.000 1.269 73 I CB -0.300 37.787 38.000 0.144 0.000 1.013 73 I HN 0.158 nan 8.210 nan 0.000 0.512 74 A N 1.413 124.278 122.820 0.074 0.000 2.035 74 A HA 0.216 4.536 4.320 -0.000 0.000 0.208 74 A C 2.405 180.004 177.584 0.026 0.000 1.206 74 A CA 0.022 52.081 52.037 0.036 0.000 0.773 74 A CB -0.054 18.960 19.000 0.023 0.000 0.878 74 A HN 0.379 nan 8.150 nan 0.000 0.469 75 R N -0.193 120.332 120.500 0.041 0.000 2.080 75 R HA 0.120 4.460 4.340 -0.000 0.000 0.222 75 R C -0.037 176.256 176.300 -0.013 0.000 1.107 75 R CA 0.745 56.858 56.100 0.021 0.000 0.980 75 R CB -0.034 30.288 30.300 0.037 0.000 0.879 75 R HN 0.429 nan 8.270 nan 0.000 0.439 76 N N -0.285 118.401 118.700 -0.024 0.000 2.619 76 N HA 0.240 4.980 4.740 -0.000 0.000 0.294 76 N C -0.896 174.435 175.510 -0.298 0.000 1.279 76 N CA -0.279 52.647 53.050 -0.206 0.000 0.867 76 N CB 1.707 39.974 38.487 -0.367 0.000 1.329 76 N HN -0.208 nan 8.380 nan 0.000 0.557 77 T N 1.118 115.392 114.554 -0.466 0.000 2.786 77 T HA 0.522 4.872 4.350 -0.000 0.000 0.283 77 T C -1.040 173.362 174.700 -0.497 0.000 0.992 77 T CA -0.264 61.640 62.100 -0.326 0.000 0.954 77 T CB 0.102 68.866 68.868 -0.173 0.000 0.934 77 T HN 0.226 nan 8.240 nan 0.000 0.440 78 Y N 0.576 120.874 120.300 -0.004 0.000 2.598 78 Y HA 0.406 4.956 4.550 -0.000 0.000 0.340 78 Y C 1.148 177.046 175.900 -0.003 0.000 1.038 78 Y CA -1.201 56.897 58.100 -0.002 0.000 1.100 78 Y CB 1.371 39.829 38.460 -0.002 0.000 1.281 78 Y HN 0.530 nan 8.280 nan 0.000 0.488 79 D N 0.490 120.989 120.400 0.165 0.000 2.355 79 D HA 0.335 4.975 4.640 -0.000 0.000 0.206 79 D C -0.072 176.272 176.300 0.073 0.000 1.010 79 D CA 0.684 54.736 54.000 0.086 0.000 0.875 79 D CB 0.749 41.584 40.800 0.058 0.000 0.966 79 D HN 0.465 nan 8.370 nan 0.000 0.512 80 A N 0.241 123.112 122.820 0.086 0.000 2.605 80 A HA 0.550 4.870 4.320 -0.000 0.000 0.294 80 A C -1.403 176.184 177.584 0.004 0.000 1.062 80 A CA -0.536 51.523 52.037 0.037 0.000 0.682 80 A CB 1.656 20.668 19.000 0.021 0.000 1.278 80 A HN -0.103 nan 8.150 nan 0.000 0.410 81 V N 1.776 121.671 119.914 -0.032 0.000 2.735 81 V HA 0.589 4.709 4.120 -0.000 0.000 0.310 81 V C -0.678 175.373 176.094 -0.073 0.000 1.061 81 V CA -0.342 61.905 62.300 -0.088 0.000 0.913 81 V CB 1.869 33.627 31.823 -0.109 0.000 1.005 81 V HN 0.735 nan 8.190 nan 0.000 0.428 82 I N 2.743 123.263 120.570 -0.083 0.000 2.436 82 I HA 0.631 4.801 4.170 -0.000 0.000 0.289 82 I C 0.523 176.571 176.117 -0.115 0.000 1.010 82 I CA -0.463 60.785 61.300 -0.087 0.000 1.098 82 I CB 2.051 40.039 38.000 -0.020 0.000 1.266 82 I HN 0.741 nan 8.210 nan 0.000 0.434 83 G N 7.316 116.011 108.800 -0.176 0.000 2.370 83 G HA2 0.722 4.682 3.960 -0.000 0.000 0.317 83 G HA3 0.722 4.682 3.960 -0.000 0.000 0.317 83 G C -0.716 174.028 174.900 -0.259 0.000 1.162 83 G CA -0.340 44.658 45.100 -0.168 0.000 0.922 83 G HN 0.470 nan 8.290 nan 0.000 0.454 84 I N 1.875 122.368 120.570 -0.129 0.000 2.433 84 I HA 0.747 4.917 4.170 -0.000 0.000 0.292 84 I C 0.498 176.608 176.117 -0.012 0.000 1.001 84 I CA -0.602 60.634 61.300 -0.106 0.000 1.119 84 I CB 2.376 40.420 38.000 0.072 0.000 1.289 84 I HN 0.646 nan 8.210 nan 0.000 0.438 85 G N 4.328 113.105 108.800 -0.037 0.000 2.601 85 G HA2 0.605 4.565 3.960 -0.000 0.000 0.291 85 G HA3 0.605 4.565 3.960 -0.000 0.000 0.291 85 G C -2.027 172.920 174.900 0.078 0.000 1.456 85 G CA -0.406 44.727 45.100 0.054 0.000 0.804 85 G HN 0.309 nan 8.290 nan 0.000 0.499 86 V N 0.660 120.685 119.914 0.185 0.000 2.577 86 V HA 0.612 4.732 4.120 -0.000 0.000 0.303 86 V C -0.480 175.795 176.094 0.301 0.000 1.042 86 V CA -0.554 61.887 62.300 0.235 0.000 0.872 86 V CB 1.549 33.536 31.823 0.272 0.000 0.998 86 V HN 0.647 nan 8.190 nan 0.000 0.423 87 L N 5.887 127.263 121.223 0.256 0.000 2.356 87 L HA 0.655 4.995 4.340 -0.000 0.000 0.277 87 L C -0.854 176.258 176.870 0.403 0.000 0.996 87 L CA -0.355 54.648 54.840 0.273 0.000 0.822 87 L CB 2.057 44.231 42.059 0.191 0.000 1.256 87 L HN 0.478 nan 8.230 nan 0.000 0.413 88 I N 2.856 123.596 120.570 0.283 0.000 2.433 88 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 88 I C -0.061 175.977 176.117 -0.132 0.000 1.001 88 I CA -1.052 60.305 61.300 0.095 0.000 1.119 88 I CB 2.041 40.159 38.000 0.198 0.000 1.289 88 I HN 0.450 nan 8.210 nan 0.000 0.438 89 K N 4.318 124.308 120.400 -0.684 0.000 2.511 89 K HA 0.228 4.548 4.320 -0.000 0.000 0.280 89 K C 0.117 176.599 176.600 -0.196 0.000 1.008 89 K CA 0.399 56.264 56.287 -0.702 0.000 1.050 89 K CB 0.494 32.526 32.500 -0.781 0.000 0.889 89 K HN 0.740 nan 8.250 nan 0.000 0.484 90 G N 1.438 110.209 108.800 -0.048 0.000 2.940 90 G HA2 0.165 4.125 3.960 -0.000 0.000 0.164 90 G HA3 0.165 4.125 3.960 -0.000 0.000 0.164 90 G C 0.058 174.958 174.900 0.001 0.000 1.326 90 G CA -0.289 44.812 45.100 0.000 0.000 1.020 90 G HN 0.576 nan 8.290 nan 0.000 0.586 91 S N -0.759 114.950 115.700 0.015 0.000 2.470 91 S HA 0.114 4.584 4.470 -0.000 0.000 0.222 91 S C 1.452 176.070 174.600 0.030 0.000 1.024 91 S CA 0.973 59.181 58.200 0.014 0.000 0.931 91 S CB -0.072 63.133 63.200 0.009 0.000 0.791 91 S HN 0.933 nan 8.310 nan 0.000 0.513 92 T N -0.678 113.907 114.554 0.052 0.000 2.892 92 T HA 0.401 4.751 4.350 -0.000 0.000 0.280 92 T C 0.828 175.601 174.700 0.121 0.000 1.004 92 T CA -0.687 61.460 62.100 0.079 0.000 0.950 92 T CB 0.409 69.324 68.868 0.078 0.000 1.309 92 T HN -0.149 nan 8.240 nan 0.000 0.592 93 M N 0.171 119.862 119.600 0.153 0.000 2.563 93 M HA 0.131 4.611 4.480 -0.000 0.000 0.231 93 M C 1.584 177.999 176.300 0.191 0.000 1.136 93 M CA 0.471 55.859 55.300 0.148 0.000 1.026 93 M CB -1.993 30.742 32.600 0.226 0.000 1.597 93 M HN 0.896 nan 8.290 nan 0.000 0.495 94 H N 0.790 119.935 119.070 0.125 0.000 2.265 94 H HA -0.264 4.292 4.556 0.000 0.000 0.293 94 H C 1.763 177.143 175.328 0.086 0.000 1.089 94 H CA 2.807 58.916 56.048 0.102 0.000 1.244 94 H CB -0.382 29.405 29.762 0.041 0.000 1.355 94 H HN 0.313 nan 8.280 nan 0.000 0.485 95 F N 1.437 121.373 119.950 -0.022 0.000 2.063 95 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 95 F C 2.227 177.944 175.800 -0.139 0.000 1.109 95 F CA 2.281 60.224 58.000 -0.094 0.000 1.212 95 F CB -0.479 38.502 39.000 -0.032 0.000 0.973 95 F HN 0.268 nan 8.300 nan 0.000 0.480 96 E N -0.508 119.595 120.200 -0.162 0.000 2.038 96 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 96 E C 2.037 178.358 176.600 -0.465 0.000 1.000 96 E CA 2.277 58.440 56.400 -0.395 0.000 0.803 96 E CB -0.702 28.761 29.700 -0.395 0.000 0.750 96 E HN 0.582 nan 8.360 nan 0.000 0.448 97 Y N 0.025 120.242 120.300 -0.137 0.000 2.263 97 Y HA -0.047 4.503 4.550 -0.000 0.000 0.292 97 Y C 2.115 177.937 175.900 -0.130 0.000 1.130 97 Y CA 0.565 58.596 58.100 -0.115 0.000 1.179 97 Y CB -0.259 38.152 38.460 -0.082 0.000 0.998 97 Y HN 0.062 nan 8.280 nan 0.000 0.532 98 I N -1.220 119.277 120.570 -0.122 0.000 2.202 98 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 98 I C 2.257 178.326 176.117 -0.080 0.000 1.091 98 I CA 1.300 62.554 61.300 -0.077 0.000 1.368 98 I CB -0.557 37.275 38.000 -0.281 0.000 1.058 98 I HN 0.112 nan 8.210 nan 0.000 0.410 99 S N 0.275 115.807 115.700 -0.279 0.000 2.374 99 S HA -0.276 4.194 4.470 -0.000 0.000 0.227 99 S C 1.898 176.420 174.600 -0.129 0.000 1.037 99 S CA 1.693 59.725 58.200 -0.281 0.000 1.024 99 S CB -0.308 62.533 63.200 -0.598 0.000 0.861 99 S HN 0.452 nan 8.310 nan 0.000 0.456 100 E N 0.921 121.051 120.200 -0.116 0.000 2.051 100 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 100 E C 2.211 178.817 176.600 0.011 0.000 0.991 100 E CA 1.026 57.402 56.400 -0.040 0.000 0.799 100 E CB -0.263 29.429 29.700 -0.013 0.000 0.748 100 E HN 0.470 nan 8.360 nan 0.000 0.449 101 A N 0.485 123.334 122.820 0.048 0.000 1.877 101 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 101 A C 2.418 179.980 177.584 -0.036 0.000 1.186 101 A CA 1.639 53.700 52.037 0.040 0.000 0.620 101 A CB -0.760 18.364 19.000 0.207 0.000 0.822 101 A HN 0.235 nan 8.150 nan 0.000 0.443 102 V N -0.496 119.398 119.914 -0.033 0.000 2.407 102 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 102 V C 2.546 178.640 176.094 0.001 0.000 1.055 102 V CA 1.833 64.093 62.300 -0.066 0.000 1.049 102 V CB -0.779 31.031 31.823 -0.022 0.000 0.662 102 V HN 0.361 nan 8.190 nan 0.000 0.455 103 V N 0.047 119.981 119.914 0.034 0.000 2.261 103 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 103 V C 2.543 178.610 176.094 -0.044 0.000 1.047 103 V CA 2.478 64.779 62.300 0.002 0.000 1.015 103 V CB -0.883 30.904 31.823 -0.060 0.000 0.642 103 V HN 0.705 nan 8.190 nan 0.000 0.446 104 H N 0.497 119.505 119.070 -0.103 0.000 2.421 104 H HA -0.097 4.459 4.556 -0.000 0.000 0.298 104 H C 2.172 177.438 175.328 -0.104 0.000 1.087 104 H CA 1.830 57.818 56.048 -0.100 0.000 1.330 104 H CB -0.298 29.420 29.762 -0.074 0.000 1.388 104 H HN 0.415 nan 8.280 nan 0.000 0.526 105 G N 1.228 110.066 108.800 0.063 0.000 2.414 105 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.215 105 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.215 105 G C 2.114 176.957 174.900 -0.094 0.000 1.188 105 G CA 0.664 45.748 45.100 -0.028 0.000 0.783 105 G HN 0.375 nan 8.290 nan 0.000 0.537 106 L N -0.372 120.804 121.223 -0.079 0.000 2.012 106 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 106 L C 2.857 179.667 176.870 -0.100 0.000 1.073 106 L CA 1.718 56.519 54.840 -0.065 0.000 0.748 106 L CB -0.413 41.655 42.059 0.016 0.000 0.891 106 L HN 0.291 nan 8.230 nan 0.000 0.431 107 M N -0.077 119.433 119.600 -0.149 0.000 2.149 107 M HA -0.231 4.249 4.480 -0.000 0.000 0.261 107 M C 2.308 178.494 176.300 -0.191 0.000 1.064 107 M CA 1.744 56.932 55.300 -0.187 0.000 1.102 107 M CB -0.461 31.987 32.600 -0.253 0.000 1.369 107 M HN 0.037 nan 8.290 nan 0.000 0.408 108 R N -0.829 119.537 120.500 -0.223 0.000 2.062 108 R HA -0.074 4.266 4.340 -0.000 0.000 0.229 108 R C 1.857 178.093 176.300 -0.107 0.000 1.128 108 R CA 1.743 57.734 56.100 -0.183 0.000 0.960 108 R CB -0.468 29.730 30.300 -0.170 0.000 0.855 108 R HN 0.341 nan 8.270 nan 0.000 0.432 109 V N 0.749 120.607 119.914 -0.093 0.000 2.469 109 V HA -0.198 3.922 4.120 -0.000 0.000 0.251 109 V C 2.346 178.405 176.094 -0.058 0.000 1.064 109 V CA 2.087 64.346 62.300 -0.068 0.000 1.066 109 V CB -0.796 30.985 31.823 -0.069 0.000 0.667 109 V HN 0.687 nan 8.190 nan 0.000 0.461 110 G N -0.695 108.065 108.800 -0.067 0.000 2.394 110 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.215 110 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.215 110 G C 1.525 176.395 174.900 -0.051 0.000 1.165 110 G CA 0.504 45.572 45.100 -0.054 0.000 0.784 110 G HN 0.473 nan 8.290 nan 0.000 0.535 111 L N 0.301 121.484 121.223 -0.067 0.000 2.240 111 L HA 0.048 4.388 4.340 -0.000 0.000 0.211 111 L C 2.211 179.053 176.870 -0.046 0.000 1.106 111 L CA 0.577 55.382 54.840 -0.059 0.000 0.793 111 L CB -0.150 41.862 42.059 -0.077 0.000 0.927 111 L HN 0.067 nan 8.230 nan 0.000 0.446 112 D N -0.512 119.860 120.400 -0.047 0.000 2.120 112 D HA -0.127 4.513 4.640 -0.000 0.000 0.202 112 D C 2.409 178.695 176.300 -0.023 0.000 0.972 112 D CA 1.661 55.641 54.000 -0.034 0.000 0.837 112 D CB 0.042 40.821 40.800 -0.034 0.000 0.989 112 D HN 0.248 nan 8.370 nan 0.000 0.469 113 S N -1.156 114.531 115.700 -0.022 0.000 2.425 113 S HA 0.177 4.647 4.470 -0.000 0.000 0.225 113 S C 1.854 176.450 174.600 -0.007 0.000 1.024 113 S CA 1.068 59.262 58.200 -0.010 0.000 0.951 113 S CB 0.329 63.527 63.200 -0.004 0.000 0.796 113 S HN 0.318 nan 8.310 nan 0.000 0.498 114 G N 0.177 108.970 108.800 -0.012 0.000 2.157 114 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.239 114 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.239 114 G C -0.046 174.853 174.900 -0.002 0.000 0.982 114 G CA -0.008 45.087 45.100 -0.008 0.000 0.650 114 G HN 0.751 nan 8.290 nan 0.000 0.527 115 V N 1.538 121.453 119.914 0.001 0.000 2.427 115 V HA 0.487 4.607 4.120 -0.000 0.000 0.286 115 V C -1.692 174.402 176.094 -0.000 0.000 1.034 115 V CA -1.760 60.548 62.300 0.012 0.000 0.893 115 V CB 1.698 33.540 31.823 0.032 0.000 0.982 115 V HN 0.080 nan 8.190 nan 0.000 0.452 116 P HA 0.122 nan 4.420 nan 0.000 0.264 116 P C -0.822 176.469 177.300 -0.014 0.000 1.193 116 P CA 0.166 63.262 63.100 -0.006 0.000 0.763 116 P CB 0.507 32.208 31.700 0.001 0.000 0.810 117 V N 5.906 125.806 119.914 -0.024 0.000 2.349 117 V HA 0.214 4.334 4.120 -0.000 0.000 0.284 117 V C 0.141 176.219 176.094 -0.027 0.000 1.014 117 V CA -0.694 61.586 62.300 -0.034 0.000 0.826 117 V CB 1.082 32.881 31.823 -0.040 0.000 1.009 117 V HN 0.389 nan 8.190 nan 0.000 0.431 118 I N 4.656 125.202 120.570 -0.041 0.000 2.471 118 I HA 0.193 4.363 4.170 -0.000 0.000 0.286 118 I C 0.096 176.130 176.117 -0.137 0.000 1.079 118 I CA -0.386 60.881 61.300 -0.055 0.000 1.398 118 I CB 0.481 38.457 38.000 -0.041 0.000 1.403 118 I HN 0.515 nan 8.210 nan 0.000 0.530 119 F N 6.013 125.780 119.950 -0.305 0.000 2.494 119 F HA 0.426 4.953 4.527 -0.000 0.000 0.351 119 F C 1.056 176.377 175.800 -0.799 0.000 1.205 119 F CA -0.667 57.102 58.000 -0.385 0.000 1.125 119 F CB 0.200 39.068 39.000 -0.221 0.000 1.268 119 F HN 0.513 nan 8.300 nan 0.000 0.593 120 G N 6.717 114.736 108.800 -1.301 0.000 4.098 120 G HA2 0.305 4.265 3.960 -0.000 0.000 0.300 120 G HA3 0.305 4.265 3.960 -0.000 0.000 0.300 120 G C -0.917 173.186 174.900 -1.327 0.000 1.187 120 G CA -0.267 43.493 45.100 -2.233 0.000 0.964 120 G HN 0.507 nan 8.290 nan 0.000 0.559 121 L N 0.899 121.329 121.223 -1.321 0.000 2.282 121 L HA 0.609 4.949 4.340 -0.000 0.000 0.288 121 L C -0.485 176.100 176.870 -0.475 0.000 1.033 121 L CA -0.718 53.640 54.840 -0.804 0.000 0.807 121 L CB 1.164 42.700 42.059 -0.871 0.000 1.209 121 L HN -0.017 nan 8.230 nan 0.000 0.423 122 L N 4.581 125.737 121.223 -0.113 0.000 2.295 122 L HA 0.523 4.863 4.340 -0.000 0.000 0.285 122 L C -0.066 176.874 176.870 0.117 0.000 1.035 122 L CA -0.538 54.328 54.840 0.044 0.000 0.806 122 L CB 1.601 43.724 42.059 0.107 0.000 1.214 122 L HN 0.709 nan 8.230 nan 0.000 0.426 123 T N 0.617 115.279 114.554 0.181 0.000 3.060 123 T HA 0.537 4.887 4.350 -0.000 0.000 0.367 123 T C -0.294 174.607 174.700 0.335 0.000 1.229 123 T CA -0.691 61.606 62.100 0.329 0.000 1.104 123 T CB 0.600 69.629 68.868 0.269 0.000 1.083 123 T HN 0.314 nan 8.240 nan 0.000 0.524 124 V N 1.467 121.528 119.914 0.245 0.000 3.096 124 V HA 0.605 4.725 4.120 -0.000 0.000 0.319 124 V C 1.087 177.124 176.094 -0.094 0.000 1.103 124 V CA -1.262 61.092 62.300 0.090 0.000 1.016 124 V CB 1.313 33.185 31.823 0.081 0.000 1.090 124 V HN 0.665 nan 8.190 nan 0.000 0.449 125 L N 1.044 122.207 121.223 -0.101 0.000 2.375 125 L HA 0.290 4.630 4.340 -0.000 0.000 0.215 125 L C 0.453 177.257 176.870 -0.109 0.000 1.108 125 L CA 0.791 55.526 54.840 -0.175 0.000 0.830 125 L CB -0.509 41.483 42.059 -0.112 0.000 0.959 125 L HN 1.053 nan 8.230 nan 0.000 0.457 126 N N -3.589 115.088 118.700 -0.039 0.000 2.961 126 N HA 0.036 4.776 4.740 -0.000 0.000 0.245 126 N C 0.111 175.643 175.510 0.036 0.000 1.404 126 N CA -0.642 52.407 53.050 -0.001 0.000 0.880 126 N CB 0.787 39.267 38.487 -0.012 0.000 1.461 126 N HN -0.248 nan 8.380 nan 0.000 0.510 127 E N 0.226 120.455 120.200 0.049 0.000 2.070 127 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 127 E C 0.930 177.553 176.600 0.038 0.000 1.004 127 E CA 1.920 58.349 56.400 0.048 0.000 0.805 127 E CB -0.135 29.581 29.700 0.027 0.000 0.744 127 E HN 0.654 nan 8.360 nan 0.000 0.451 128 E N 0.387 120.603 120.200 0.026 0.000 2.086 128 E HA -0.236 4.114 4.350 -0.000 0.000 0.200 128 E C 2.171 178.805 176.600 0.056 0.000 1.012 128 E CA 1.808 58.225 56.400 0.028 0.000 0.812 128 E CB -0.245 29.454 29.700 -0.002 0.000 0.743 128 E HN 0.441 nan 8.360 nan 0.000 0.453 129 Q N -0.558 119.266 119.800 0.041 0.000 2.135 129 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 129 Q C 2.187 178.245 176.000 0.096 0.000 0.981 129 Q CA 1.358 57.200 55.803 0.066 0.000 0.856 129 Q CB -0.210 28.552 28.738 0.039 0.000 0.902 129 Q HN 0.312 nan 8.270 nan 0.000 0.425 130 A N 1.125 123.990 122.820 0.075 0.000 1.855 130 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 130 A C 2.117 179.729 177.584 0.046 0.000 1.191 130 A CA 0.980 53.056 52.037 0.064 0.000 0.613 130 A CB -0.701 18.348 19.000 0.082 0.000 0.829 130 A HN 0.261 nan 8.150 nan 0.000 0.442 131 L N -2.090 119.166 121.223 0.055 0.000 2.042 131 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 131 L C 2.612 179.519 176.870 0.061 0.000 1.076 131 L CA 1.864 56.727 54.840 0.040 0.000 0.749 131 L CB -0.704 41.380 42.059 0.041 0.000 0.893 131 L HN 0.568 nan 8.230 nan 0.000 0.432 132 Y N 1.159 121.448 120.300 -0.019 0.000 2.207 132 Y HA -0.218 4.332 4.550 -0.000 0.000 0.287 132 Y C 2.439 178.336 175.900 -0.005 0.000 1.156 132 Y CA 1.510 59.607 58.100 -0.004 0.000 1.182 132 Y CB -0.120 38.344 38.460 0.007 0.000 0.979 132 Y HN 0.018 nan 8.280 nan 0.000 0.521 133 R N -0.603 119.885 120.500 -0.020 0.000 2.310 133 R HA 0.234 4.574 4.340 -0.000 0.000 0.202 133 R C 1.380 177.579 176.300 -0.169 0.000 0.933 133 R CA 0.484 56.469 56.100 -0.192 0.000 1.054 133 R CB 0.055 30.098 30.300 -0.428 0.000 0.985 133 R HN 0.269 nan 8.270 nan 0.000 0.489 134 A N -0.163 122.580 122.820 -0.128 0.000 2.430 134 A HA 0.378 4.698 4.320 -0.000 0.000 0.243 134 A C 1.286 178.775 177.584 -0.158 0.000 1.254 134 A CA 0.399 52.353 52.037 -0.138 0.000 0.914 134 A CB 0.358 19.310 19.000 -0.081 0.000 0.998 134 A HN 0.338 nan 8.150 nan 0.000 0.515 135 G N -1.363 107.327 108.800 -0.184 0.000 2.194 135 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.236 135 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.236 135 G C -0.036 174.786 174.900 -0.131 0.000 0.987 135 G CA 0.236 45.225 45.100 -0.185 0.000 0.635 135 G HN 0.311 nan 8.290 nan 0.000 0.520 136 L N 0.798 121.968 121.223 -0.088 0.000 2.468 136 L HA 0.505 4.845 4.340 -0.000 0.000 0.254 136 L C 1.162 178.044 176.870 0.021 0.000 1.171 136 L CA -0.138 54.684 54.840 -0.029 0.000 0.809 136 L CB 0.078 42.134 42.059 -0.006 0.000 1.155 136 L HN 0.306 nan 8.230 nan 0.000 0.473 137 N N 1.686 120.418 118.700 0.053 0.000 2.707 137 N HA -0.235 4.505 4.740 -0.000 0.000 0.253 137 N C 0.981 176.593 175.510 0.171 0.000 0.998 137 N CA 1.066 54.182 53.050 0.111 0.000 0.751 137 N CB -1.203 37.373 38.487 0.149 0.000 0.920 137 N HN 1.027 nan 8.380 nan 0.000 0.539 138 G N -2.696 106.146 108.800 0.070 0.000 2.179 138 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.260 138 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.260 138 G C 0.543 175.394 174.900 -0.081 0.000 0.977 138 G CA 0.767 45.906 45.100 0.066 0.000 0.641 138 G HN 0.909 nan 8.290 nan 0.000 0.533 139 G N -1.082 107.452 108.800 -0.443 0.000 2.522 139 G HA2 0.575 4.535 3.960 -0.000 0.000 0.304 139 G HA3 0.575 4.535 3.960 -0.000 0.000 0.304 139 G C -0.361 174.295 174.900 -0.407 0.000 1.210 139 G CA 0.011 44.464 45.100 -1.077 0.000 0.960 139 G HN 0.847 nan 8.290 nan 0.000 0.497 140 H N -0.146 118.686 119.070 -0.396 0.000 2.487 140 H HA 0.331 4.887 4.556 -0.000 0.000 0.333 140 H C 0.045 175.280 175.328 -0.156 0.000 1.114 140 H CA -0.746 55.165 56.048 -0.227 0.000 1.310 140 H CB 1.063 30.696 29.762 -0.215 0.000 1.462 140 H HN 0.327 nan 8.280 nan 0.000 0.516 141 N N 2.980 121.250 118.700 -0.717 0.000 2.402 141 N HA -0.014 4.726 4.740 -0.000 0.000 0.252 141 N C -0.007 174.983 175.510 -0.867 0.000 1.118 141 N CA 0.103 52.800 53.050 -0.588 0.000 0.945 141 N CB 0.033 38.277 38.487 -0.405 0.000 1.147 141 N HN 0.663 nan 8.380 nan 0.000 0.495 142 H N 1.724 120.296 119.070 -0.830 0.000 2.518 142 H HA 0.036 4.592 4.556 -0.000 0.000 0.289 142 H C 1.779 176.187 175.328 -1.535 0.000 1.051 142 H CA 1.286 56.728 56.048 -1.009 0.000 1.280 142 H CB 0.072 29.329 29.762 -0.841 0.000 1.380 142 H HN 0.708 nan 8.280 nan 0.000 0.566 143 G N 0.041 108.217 108.800 -1.041 0.000 2.422 143 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 143 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 143 G C 1.467 176.144 174.900 -0.372 0.000 1.140 143 G CA 0.713 45.394 45.100 -0.699 0.000 0.775 143 G HN 0.481 nan 8.290 nan 0.000 0.545 144 N N 0.746 119.220 118.700 -0.376 0.000 2.120 144 N HA -0.109 4.631 4.740 -0.000 0.000 0.188 144 N C 1.512 176.956 175.510 -0.110 0.000 1.024 144 N CA 1.097 54.037 53.050 -0.183 0.000 0.852 144 N CB -0.087 38.296 38.487 -0.173 0.000 1.003 144 N HN 0.173 nan 8.380 nan 0.000 0.424 145 D N 0.401 120.672 120.400 -0.215 0.000 2.117 145 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 145 D C 1.658 178.016 176.300 0.096 0.000 0.987 145 D CA 0.832 54.793 54.000 -0.064 0.000 0.829 145 D CB -0.276 40.463 40.800 -0.101 0.000 0.961 145 D HN 0.427 nan 8.370 nan 0.000 0.460 146 W N 1.485 122.797 121.300 0.020 0.000 2.374 146 W HA 0.055 4.715 4.660 -0.000 0.000 0.288 146 W C 2.484 179.001 176.519 -0.005 0.000 1.218 146 W CA 0.716 58.069 57.345 0.015 0.000 1.245 146 W CB -1.471 27.995 29.460 0.010 0.000 1.126 146 W HN 0.004 nan 8.180 nan 0.000 0.545 147 G N 0.257 109.169 108.800 0.187 0.000 2.404 147 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.215 147 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.215 147 G C 1.737 176.634 174.900 -0.004 0.000 1.174 147 G CA 1.527 46.686 45.100 0.099 0.000 0.780 147 G HN 0.221 nan 8.290 nan 0.000 0.537 148 S N 1.281 116.979 115.700 -0.003 0.000 2.368 148 S HA -0.028 4.442 4.470 -0.000 0.000 0.225 148 S C 2.805 177.324 174.600 -0.135 0.000 1.030 148 S CA 1.220 59.312 58.200 -0.180 0.000 0.999 148 S CB -0.481 62.761 63.200 0.071 0.000 0.844 148 S HN 0.597 nan 8.310 nan 0.000 0.459 149 A N 1.866 124.693 122.820 0.012 0.000 1.892 149 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 149 A C 2.393 179.981 177.584 0.006 0.000 1.188 149 A CA 1.960 54.022 52.037 0.041 0.000 0.631 149 A CB -1.243 17.834 19.000 0.129 0.000 0.822 149 A HN 0.542 nan 8.150 nan 0.000 0.447 150 A N -0.741 122.086 122.820 0.011 0.000 1.902 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.217 150 A C 2.256 179.816 177.584 -0.041 0.000 1.181 150 A CA 1.839 53.874 52.037 -0.002 0.000 0.623 150 A CB -0.982 18.029 19.000 0.018 0.000 0.818 150 A HN 0.421 nan 8.150 nan 0.000 0.443 151 V N -0.033 119.812 119.914 -0.116 0.000 2.295 151 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 151 V C 2.545 178.579 176.094 -0.099 0.000 1.049 151 V CA 2.395 64.604 62.300 -0.151 0.000 1.024 151 V CB -0.740 30.849 31.823 -0.391 0.000 0.648 151 V HN 0.767 nan 8.190 nan 0.000 0.447 152 E N -0.501 119.636 120.200 -0.106 0.000 2.051 152 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 152 E C 2.315 178.905 176.600 -0.018 0.000 0.991 152 E CA 1.507 57.880 56.400 -0.044 0.000 0.799 152 E CB -0.070 29.614 29.700 -0.027 0.000 0.748 152 E HN 0.345 nan 8.360 nan 0.000 0.449 153 M N -0.002 119.591 119.600 -0.013 0.000 2.159 153 M HA -0.057 4.423 4.480 -0.000 0.000 0.263 153 M C 2.405 178.705 176.300 0.000 0.000 1.063 153 M CA 1.495 56.794 55.300 -0.002 0.000 1.110 153 M CB -1.455 31.146 32.600 0.002 0.000 1.374 153 M HN 0.255 nan 8.290 nan 0.000 0.411 154 G N 0.322 109.121 108.800 -0.001 0.000 2.440 154 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 154 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 154 G C 1.710 176.616 174.900 0.009 0.000 1.154 154 G CA 0.633 45.739 45.100 0.009 0.000 0.767 154 G HN 0.417 nan 8.290 nan 0.000 0.552 155 L N -0.089 121.136 121.223 0.004 0.000 2.027 155 L HA -0.008 4.332 4.340 -0.000 0.000 0.206 155 L C 2.894 179.768 176.870 0.007 0.000 1.074 155 L CA 1.224 56.069 54.840 0.008 0.000 0.745 155 L CB -0.337 41.727 42.059 0.009 0.000 0.898 155 L HN 0.141 nan 8.230 nan 0.000 0.433 156 K N 0.247 120.650 120.400 0.005 0.000 2.280 156 K HA -0.096 4.224 4.320 -0.000 0.000 0.202 156 K C 1.883 178.486 176.600 0.004 0.000 1.047 156 K CA 1.165 57.455 56.287 0.005 0.000 0.942 156 K CB -0.153 32.350 32.500 0.004 0.000 0.739 156 K HN 0.289 nan 8.250 nan 0.000 0.457 157 A N 1.023 123.846 122.820 0.005 0.000 2.251 157 A HA 0.162 4.482 4.320 -0.000 0.000 0.209 157 A C 0.468 178.055 177.584 0.006 0.000 1.187 157 A CA 0.092 52.132 52.037 0.005 0.000 0.823 157 A CB -0.287 18.717 19.000 0.007 0.000 0.846 157 A HN 0.259 nan 8.150 nan 0.000 0.486 158 L N 0.000 121.227 121.223 0.007 0.000 2.949 158 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 158 L CA 0.000 54.844 54.840 0.007 0.000 0.813 158 L CB 0.000 42.062 42.059 0.004 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502