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 2qc7_1_A DATA FIRST_RESID 33 DATA SEQUENCE VHTKGALPLD TVTFYKVIPK SKFVLVKFDT QYPYGEKQDE FKRLAENSAS DATA SEQUENCE SDDLLVAEVG ISDYGDKLNM ELSEKYKLDK ESYPVFYLFR DGDFENPVPY DATA SEQUENCE TGAVKVGAIQ RWLKGQGVYL GMPGCLPVYD ALAGEFIRAS GVEARQALLK DATA SEQUENCE QGQDNLSSVK ETQKKWAEQY LKIMGKILDQ GEDFPASEMT RIARLIEKNK DATA SEQUENCE MSDGKKEELQ KSLNILTAFQ KKGA 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 33 V HA 0.000 nan 4.120 nan 0.000 0.244 33 V C 0.000 176.151 176.094 0.095 0.000 1.182 33 V CA 0.000 62.311 62.300 0.018 0.000 1.235 33 V CB 0.000 31.837 31.823 0.024 0.000 1.184 34 H N -0.175 118.893 119.070 -0.002 0.000 2.949 34 H HA 0.644 5.169 4.556 -0.052 0.000 0.356 34 H C -1.557 173.779 175.328 0.012 0.000 1.212 34 H CA 0.335 56.389 56.048 0.009 0.000 1.136 34 H CB 2.469 32.230 29.762 -0.002 0.000 1.869 34 H HN 0.618 nan 8.280 nan 0.000 0.556 35 T N 2.098 116.558 114.554 -0.156 0.000 3.150 35 T HA 0.117 4.448 4.350 -0.032 0.000 0.383 35 T C 0.106 174.805 174.700 -0.002 0.000 1.313 35 T CA -0.759 61.297 62.100 -0.072 0.000 1.235 35 T CB 0.420 69.216 68.868 -0.120 0.000 1.088 35 T HN 0.375 nan 8.240 nan 0.000 0.556 36 K N 2.281 122.739 120.400 0.098 0.000 2.196 36 K HA 0.068 4.368 4.320 -0.032 0.000 0.254 36 K C 1.336 177.947 176.600 0.018 0.000 1.303 36 K CA 1.306 57.650 56.287 0.095 0.000 1.306 36 K CB -0.928 31.600 32.500 0.047 0.000 0.803 36 K HN 0.991 nan 8.250 nan 0.000 0.469 37 G N 1.771 110.592 108.800 0.034 0.000 2.617 37 G HA2 -0.181 3.759 3.960 -0.032 0.000 0.197 37 G HA3 -0.181 3.759 3.960 -0.032 0.000 0.197 37 G C -0.028 174.828 174.900 -0.074 0.000 1.017 37 G CA -0.212 44.869 45.100 -0.031 0.000 0.713 37 G HN 0.798 nan 8.290 nan 0.000 0.481 38 A N 0.496 123.231 122.820 -0.142 0.000 2.388 38 A HA 0.725 5.025 4.320 -0.032 0.000 0.257 38 A C -0.053 177.487 177.584 -0.073 0.000 1.095 38 A CA 0.292 52.232 52.037 -0.162 0.000 0.791 38 A CB 0.814 19.694 19.000 -0.200 0.000 1.029 38 A HN 1.257 nan 8.150 nan 0.000 0.489 39 L N 4.250 125.444 121.223 -0.048 0.000 2.353 39 L HA 0.405 4.726 4.340 -0.032 0.000 0.270 39 L C -2.533 174.306 176.870 -0.052 0.000 1.003 39 L CA -2.304 52.531 54.840 -0.008 0.000 0.862 39 L CB 2.083 44.126 42.059 -0.027 0.000 1.221 39 L HN 0.395 nan 8.230 nan 0.000 0.430 40 P HA 0.134 nan 4.420 nan 0.000 0.263 40 P C -1.076 176.204 177.300 -0.034 0.000 1.195 40 P CA 0.443 63.521 63.100 -0.036 0.000 0.762 40 P CB 0.574 32.289 31.700 0.024 0.000 0.799 41 L N 3.481 124.664 121.223 -0.068 0.000 2.354 41 L HA 0.578 4.899 4.340 -0.032 0.000 0.269 41 L C 0.189 177.091 176.870 0.054 0.000 1.005 41 L CA -0.741 54.074 54.840 -0.041 0.000 0.819 41 L CB 2.146 44.094 42.059 -0.185 0.000 1.311 41 L HN 0.392 nan 8.230 nan 0.000 0.423 42 D N -1.448 119.030 120.400 0.131 0.000 2.714 42 D HA 0.254 4.874 4.640 -0.032 0.000 0.278 42 D C 0.574 177.015 176.300 0.236 0.000 1.102 42 D CA -0.575 53.518 54.000 0.154 0.000 1.108 42 D CB 0.803 41.666 40.800 0.105 0.000 1.444 42 D HN 0.328 nan 8.370 nan 0.000 0.568 43 T N -0.748 113.920 114.554 0.191 0.000 2.802 43 T HA -0.117 4.214 4.350 -0.032 0.000 0.269 43 T C 1.497 176.371 174.700 0.291 0.000 1.062 43 T CA 1.688 63.923 62.100 0.225 0.000 1.133 43 T CB -0.217 68.727 68.868 0.127 0.000 0.852 43 T HN 0.330 nan 8.240 nan 0.000 0.485 44 V N 0.401 120.452 119.914 0.228 0.000 2.635 44 V HA -0.044 4.056 4.120 -0.032 0.000 0.233 44 V C 2.580 178.836 176.094 0.271 0.000 1.097 44 V CA 1.354 63.782 62.300 0.213 0.000 1.134 44 V CB -1.253 30.640 31.823 0.116 0.000 0.841 44 V HN 0.330 nan 8.190 nan 0.000 0.496 45 T N 1.177 115.846 114.554 0.192 0.000 2.602 45 T HA -0.381 3.950 4.350 -0.032 0.000 0.264 45 T C 1.553 176.378 174.700 0.208 0.000 1.085 45 T CA 2.771 64.961 62.100 0.149 0.000 1.164 45 T CB -0.740 68.181 68.868 0.090 0.000 0.860 45 T HN 0.350 nan 8.240 nan 0.000 0.442 46 F N 1.107 121.093 119.950 0.062 0.000 2.088 46 F HA -0.364 4.163 4.527 -0.001 0.000 0.296 46 F C 2.197 178.039 175.800 0.069 0.000 1.161 46 F CA 1.914 59.901 58.000 -0.023 0.000 1.236 46 F CB -0.547 38.396 39.000 -0.095 0.000 0.936 46 F HN 0.162 nan 8.300 nan 0.000 0.528 47 Y N 0.239 120.973 120.300 0.724 0.000 2.483 47 Y HA -0.164 4.366 4.550 -0.034 0.000 0.291 47 Y C 2.217 178.382 175.900 0.441 0.000 1.143 47 Y CA 1.315 59.836 58.100 0.701 0.000 1.289 47 Y CB -0.634 37.979 38.460 0.255 0.000 0.983 47 Y HN 0.148 nan 8.280 nan 0.000 0.556 48 K N -0.650 119.991 120.400 0.402 0.000 2.167 48 K HA -0.048 4.252 4.320 -0.032 0.000 0.203 48 K C 1.778 178.463 176.600 0.142 0.000 1.052 48 K CA 1.183 57.608 56.287 0.231 0.000 0.956 48 K CB 0.030 32.624 32.500 0.158 0.000 0.735 48 K HN 0.168 nan 8.250 nan 0.000 0.451 49 V N 1.349 121.303 119.914 0.068 0.000 2.374 49 V HA -0.160 3.940 4.120 -0.032 0.000 0.241 49 V C 2.159 178.193 176.094 -0.100 0.000 1.034 49 V CA 0.789 63.063 62.300 -0.043 0.000 1.037 49 V CB -0.400 31.343 31.823 -0.132 0.000 0.682 49 V HN 0.142 nan 8.190 nan 0.000 0.463 50 I N 0.899 121.342 120.570 -0.212 0.000 2.113 50 I HA -0.196 3.955 4.170 -0.032 0.000 0.242 50 I C -0.089 175.927 176.117 -0.169 0.000 1.057 50 I CA 2.062 63.169 61.300 -0.321 0.000 1.314 50 I CB -2.785 34.846 38.000 -0.615 0.000 1.022 50 I HN 0.353 nan 8.210 nan 0.000 0.408 51 P HA -0.096 nan 4.420 nan 0.000 0.236 51 P C 1.281 178.586 177.300 0.008 0.000 1.172 51 P CA 1.097 64.214 63.100 0.028 0.000 0.759 51 P CB -0.041 31.762 31.700 0.172 0.000 0.843 52 K N -1.501 118.889 120.400 -0.018 0.000 2.348 52 K HA 0.217 4.517 4.320 -0.032 0.000 0.194 52 K C 0.565 177.142 176.600 -0.039 0.000 1.052 52 K CA 0.537 56.815 56.287 -0.016 0.000 1.004 52 K CB 0.349 32.845 32.500 -0.006 0.000 0.873 52 K HN 0.108 nan 8.250 nan 0.000 0.523 53 S N 0.967 116.629 115.700 -0.064 0.000 2.501 53 S HA 0.308 4.758 4.470 -0.032 0.000 0.301 53 S C 0.822 175.343 174.600 -0.132 0.000 1.096 53 S CA -0.753 57.405 58.200 -0.071 0.000 1.063 53 S CB 2.877 66.049 63.200 -0.045 0.000 1.042 53 S HN 0.021 nan 8.310 nan 0.000 0.494 54 K N 1.108 121.390 120.400 -0.197 0.000 2.032 54 K HA -0.039 4.261 4.320 -0.032 0.000 0.209 54 K C -0.708 175.512 176.600 -0.634 0.000 1.048 54 K CA 1.508 57.514 56.287 -0.467 0.000 0.927 54 K CB -0.014 32.133 32.500 -0.588 0.000 0.712 54 K HN 0.612 nan 8.250 nan 0.000 0.441 55 F N 0.305 120.253 119.950 -0.003 0.000 2.493 55 F HA 0.374 4.878 4.527 -0.039 0.000 0.329 55 F C -0.932 174.860 175.800 -0.013 0.000 1.126 55 F CA -1.205 56.795 58.000 0.001 0.000 0.937 55 F CB 2.103 41.100 39.000 -0.005 0.000 1.146 55 F HN -0.352 nan 8.300 nan 0.000 0.442 56 V N 4.549 124.572 119.914 0.182 0.000 2.638 56 V HA 0.404 4.504 4.120 -0.032 0.000 0.306 56 V C -1.194 174.976 176.094 0.127 0.000 1.052 56 V CA -0.747 61.585 62.300 0.055 0.000 0.885 56 V CB 2.231 33.970 31.823 -0.140 0.000 0.999 56 V HN 0.497 nan 8.190 nan 0.000 0.424 57 L N 6.620 127.904 121.223 0.102 0.000 2.295 57 L HA 0.655 4.975 4.340 -0.032 0.000 0.281 57 L C -0.354 176.568 176.870 0.087 0.000 1.018 57 L CA 0.042 54.996 54.840 0.190 0.000 0.841 57 L CB 1.362 43.548 42.059 0.212 0.000 1.218 57 L HN 0.449 nan 8.230 nan 0.000 0.424 58 V N 4.791 124.733 119.914 0.047 0.000 2.686 58 V HA 0.385 4.486 4.120 -0.032 0.000 0.295 58 V C 0.220 176.094 176.094 -0.366 0.000 1.057 58 V CA -0.667 61.451 62.300 -0.303 0.000 1.012 58 V CB 1.473 32.937 31.823 -0.599 0.000 1.006 58 V HN 0.759 nan 8.190 nan 0.000 0.477 59 K N 3.957 123.964 120.400 -0.655 0.000 2.579 59 K HA 0.403 4.704 4.320 -0.032 0.000 0.225 59 K C -1.286 174.868 176.600 -0.744 0.000 0.992 59 K CA -0.448 55.278 56.287 -0.935 0.000 1.018 59 K CB 0.401 32.079 32.500 -1.370 0.000 1.249 59 K HN 0.452 nan 8.250 nan 0.000 0.489 60 F N 2.891 122.581 119.950 -0.433 0.000 2.495 60 F HA 0.204 4.722 4.527 -0.015 0.000 0.365 60 F C 0.932 176.455 175.800 -0.463 0.000 1.090 60 F CA 0.572 58.355 58.000 -0.361 0.000 1.235 60 F CB 0.610 39.478 39.000 -0.220 0.000 1.119 60 F HN 0.547 nan 8.300 nan 0.000 0.562 61 D N 0.656 120.759 120.400 -0.495 0.000 2.725 61 D HA 0.055 4.675 4.640 -0.032 0.000 0.292 61 D C -0.899 175.024 176.300 -0.628 0.000 1.288 61 D CA -0.506 53.161 54.000 -0.555 0.000 0.784 61 D CB 1.934 42.529 40.800 -0.342 0.000 1.308 61 D HN 0.463 nan 8.370 nan 0.000 0.429 62 T N 0.420 114.782 114.554 -0.320 0.000 2.855 62 T HA -0.035 4.296 4.350 -0.032 0.000 0.322 62 T C 1.379 176.011 174.700 -0.114 0.000 1.088 62 T CA 0.940 62.971 62.100 -0.114 0.000 1.104 62 T CB 0.995 69.929 68.868 0.110 0.000 0.996 62 T HN 0.482 nan 8.240 nan 0.000 0.549 63 Q N 2.254 121.975 119.800 -0.130 0.000 2.082 63 Q HA -0.127 4.193 4.340 -0.032 0.000 0.211 63 Q C -0.208 175.700 176.000 -0.154 0.000 1.002 63 Q CA 1.990 57.632 55.803 -0.267 0.000 0.868 63 Q CB -0.376 28.056 28.738 -0.510 0.000 0.931 63 Q HN 0.866 nan 8.270 nan 0.000 0.414 64 Y N 0.822 121.141 120.300 0.032 0.000 2.584 64 Y HA 0.395 4.923 4.550 -0.036 0.000 0.358 64 Y C -2.014 173.940 175.900 0.090 0.000 1.028 64 Y CA -2.823 55.295 58.100 0.030 0.000 1.148 64 Y CB 0.952 39.411 38.460 -0.001 0.000 1.126 64 Y HN 0.204 nan 8.280 nan 0.000 0.658 65 P HA 0.004 nan 4.420 nan 0.000 0.269 65 P C -0.988 176.528 177.300 0.359 0.000 1.217 65 P CA 0.518 63.758 63.100 0.234 0.000 0.783 65 P CB 1.008 32.771 31.700 0.105 0.000 0.898 66 Y N -2.525 117.825 120.300 0.084 0.000 2.764 66 Y HA 0.657 5.186 4.550 -0.034 0.000 0.331 66 Y C -0.316 175.628 175.900 0.074 0.000 1.280 66 Y CA -0.961 57.185 58.100 0.076 0.000 1.065 66 Y CB 0.420 38.920 38.460 0.067 0.000 1.319 66 Y HN 0.946 nan 8.280 nan 0.000 0.453 67 G N 0.939 109.756 108.800 0.028 0.000 2.629 67 G HA2 -0.072 3.869 3.960 -0.032 0.000 0.686 67 G HA3 -0.072 3.869 3.960 -0.032 0.000 0.686 67 G C -0.053 174.868 174.900 0.035 0.000 1.232 67 G CA -0.088 44.981 45.100 -0.052 0.000 0.803 67 G HN 1.020 nan 8.290 nan 0.000 0.638 68 E N 0.867 121.084 120.200 0.028 0.000 2.136 68 E HA -0.313 4.018 4.350 -0.032 0.000 0.208 68 E C 2.442 179.084 176.600 0.069 0.000 1.035 68 E CA 2.005 58.432 56.400 0.046 0.000 0.838 68 E CB -0.141 29.576 29.700 0.029 0.000 0.748 68 E HN 0.651 nan 8.360 nan 0.000 0.459 69 K N 0.556 120.992 120.400 0.060 0.000 2.097 69 K HA -0.355 3.946 4.320 -0.032 0.000 0.214 69 K C 2.285 178.975 176.600 0.151 0.000 1.052 69 K CA 2.214 58.557 56.287 0.093 0.000 0.932 69 K CB -0.484 32.064 32.500 0.081 0.000 0.716 69 K HN 0.212 nan 8.250 nan 0.000 0.455 70 Q N 1.694 121.580 119.800 0.143 0.000 1.994 70 Q HA -0.127 4.194 4.340 -0.032 0.000 0.198 70 Q C 1.359 177.482 176.000 0.205 0.000 0.976 70 Q CA 1.956 57.878 55.803 0.198 0.000 0.828 70 Q CB -0.269 28.579 28.738 0.182 0.000 0.894 70 Q HN 0.231 nan 8.270 nan 0.000 0.432 71 D N 0.269 120.753 120.400 0.140 0.000 2.292 71 D HA -0.192 4.429 4.640 -0.032 0.000 0.205 71 D C 1.410 177.769 176.300 0.099 0.000 0.994 71 D CA 1.329 55.392 54.000 0.105 0.000 0.897 71 D CB 0.029 40.874 40.800 0.075 0.000 0.907 71 D HN 0.431 nan 8.370 nan 0.000 0.467 72 E N -0.942 119.336 120.200 0.131 0.000 2.140 72 E HA -0.037 4.293 4.350 -0.032 0.000 0.191 72 E C 1.793 178.495 176.600 0.169 0.000 0.973 72 E CA 0.004 56.471 56.400 0.113 0.000 0.829 72 E CB -0.276 29.482 29.700 0.097 0.000 0.781 72 E HN 0.317 nan 8.360 nan 0.000 0.466 73 F N 2.859 122.859 119.950 0.083 0.000 2.171 73 F HA -0.127 4.374 4.527 -0.043 0.000 0.300 73 F C 1.980 177.810 175.800 0.050 0.000 1.090 73 F CA 1.314 59.376 58.000 0.104 0.000 1.293 73 F CB 0.006 39.083 39.000 0.129 0.000 1.013 73 F HN -0.149 nan 8.300 nan 0.000 0.486 74 K N -0.169 120.245 120.400 0.022 0.000 2.074 74 K HA -0.254 4.047 4.320 -0.032 0.000 0.209 74 K C 2.374 178.904 176.600 -0.118 0.000 1.048 74 K CA 1.902 58.142 56.287 -0.079 0.000 0.926 74 K CB -0.302 32.211 32.500 0.020 0.000 0.713 74 K HN 0.227 nan 8.250 nan 0.000 0.444 75 R N 0.590 121.056 120.500 -0.056 0.000 2.090 75 R HA -0.078 4.243 4.340 -0.032 0.000 0.228 75 R C 2.278 178.527 176.300 -0.085 0.000 1.110 75 R CA 0.690 56.758 56.100 -0.053 0.000 0.973 75 R CB -0.157 30.131 30.300 -0.020 0.000 0.869 75 R HN 0.061 nan 8.270 nan 0.000 0.440 76 L N 0.728 121.893 121.223 -0.097 0.000 2.042 76 L HA -0.122 4.199 4.340 -0.032 0.000 0.210 76 L C 2.211 178.979 176.870 -0.170 0.000 1.076 76 L CA 2.142 56.918 54.840 -0.106 0.000 0.749 76 L CB -0.736 41.300 42.059 -0.037 0.000 0.893 76 L HN 0.230 nan 8.230 nan 0.000 0.432 77 A N -0.851 121.787 122.820 -0.302 0.000 1.865 77 A HA -0.256 4.045 4.320 -0.032 0.000 0.217 77 A C 2.146 179.649 177.584 -0.136 0.000 1.191 77 A CA 1.857 53.731 52.037 -0.272 0.000 0.623 77 A CB -0.753 18.023 19.000 -0.373 0.000 0.826 77 A HN 0.563 nan 8.150 nan 0.000 0.444 78 E N -0.095 120.040 120.200 -0.107 0.000 2.401 78 E HA -0.137 4.194 4.350 -0.032 0.000 0.199 78 E C 1.032 177.608 176.600 -0.041 0.000 1.023 78 E CA 0.834 57.204 56.400 -0.049 0.000 0.859 78 E CB -0.083 29.599 29.700 -0.030 0.000 0.780 78 E HN 0.575 nan 8.360 nan 0.000 0.523 79 N N -0.774 117.887 118.700 -0.066 0.000 2.405 79 N HA -0.050 4.670 4.740 -0.032 0.000 0.175 79 N C 1.518 176.993 175.510 -0.058 0.000 1.051 79 N CA 0.733 53.743 53.050 -0.068 0.000 0.899 79 N CB 0.169 38.606 38.487 -0.083 0.000 1.000 79 N HN 0.063 nan 8.380 nan 0.000 0.451 80 S N 0.814 116.482 115.700 -0.054 0.000 2.399 80 S HA -0.055 4.396 4.470 -0.032 0.000 0.231 80 S C 2.059 176.655 174.600 -0.008 0.000 1.022 80 S CA 0.829 59.007 58.200 -0.036 0.000 0.983 80 S CB -0.560 62.619 63.200 -0.035 0.000 0.803 80 S HN 0.323 nan 8.310 nan 0.000 0.480 81 A N 1.364 124.184 122.820 0.001 0.000 2.225 81 A HA -0.077 4.223 4.320 -0.032 0.000 0.222 81 A C 1.461 179.080 177.584 0.058 0.000 1.170 81 A CA 1.529 53.590 52.037 0.039 0.000 0.672 81 A CB -0.676 18.359 19.000 0.059 0.000 0.802 81 A HN 0.602 nan 8.150 nan 0.000 0.481 82 S N -0.601 115.115 115.700 0.027 0.000 2.665 82 S HA 0.467 4.918 4.470 -0.032 0.000 0.235 82 S C -0.325 174.290 174.600 0.025 0.000 1.084 82 S CA -0.164 58.059 58.200 0.038 0.000 1.151 82 S CB 0.460 63.653 63.200 -0.011 0.000 1.151 82 S HN 0.263 nan 8.310 nan 0.000 0.461 83 S N 1.497 117.234 115.700 0.061 0.000 2.548 83 S HA 0.156 4.606 4.470 -0.032 0.000 0.168 83 S C -0.151 174.525 174.600 0.127 0.000 1.068 83 S CA -0.712 57.541 58.200 0.088 0.000 1.129 83 S CB 0.658 63.853 63.200 -0.008 0.000 1.435 83 S HN 0.231 nan 8.310 nan 0.000 0.410 84 D N 2.347 122.844 120.400 0.162 0.000 2.190 84 D HA -0.161 4.460 4.640 -0.032 0.000 0.200 84 D C 1.591 177.961 176.300 0.116 0.000 0.992 84 D CA 1.473 55.541 54.000 0.114 0.000 0.854 84 D CB 0.030 40.888 40.800 0.096 0.000 0.936 84 D HN 0.661 nan 8.370 nan 0.000 0.462 85 D N 0.266 120.768 120.400 0.171 0.000 2.183 85 D HA -0.099 4.521 4.640 -0.032 0.000 0.203 85 D C 1.237 177.681 176.300 0.240 0.000 0.969 85 D CA 0.022 54.153 54.000 0.217 0.000 0.842 85 D CB -0.302 40.694 40.800 0.326 0.000 0.957 85 D HN 0.192 nan 8.370 nan 0.000 0.484 86 L N 0.463 121.789 121.223 0.170 0.000 2.357 86 L HA 0.467 4.787 4.340 -0.032 0.000 0.273 86 L C -1.023 175.893 176.870 0.076 0.000 1.080 86 L CA -0.869 54.050 54.840 0.132 0.000 0.803 86 L CB 1.356 43.439 42.059 0.040 0.000 1.174 86 L HN -0.012 nan 8.230 nan 0.000 0.443 87 L N 5.872 127.134 121.223 0.065 0.000 2.438 87 L HA 0.679 4.999 4.340 -0.032 0.000 0.270 87 L C -1.546 175.326 176.870 0.003 0.000 0.972 87 L CA -0.512 54.337 54.840 0.015 0.000 0.831 87 L CB 1.916 43.971 42.059 -0.008 0.000 1.273 87 L HN 0.478 nan 8.230 nan 0.000 0.405 88 V N 4.749 124.654 119.914 -0.015 0.000 2.495 88 V HA 1.046 5.146 4.120 -0.032 0.000 0.298 88 V C -0.453 175.626 176.094 -0.024 0.000 1.031 88 V CA 0.616 62.918 62.300 0.003 0.000 0.871 88 V CB 1.054 32.891 31.823 0.023 0.000 0.988 88 V HN 1.291 nan 8.190 nan 0.000 0.432 89 A N 5.031 127.831 122.820 -0.033 0.000 2.548 89 A HA 1.032 5.332 4.320 -0.032 0.000 0.282 89 A C -0.718 176.820 177.584 -0.076 0.000 1.288 89 A CA -0.284 51.707 52.037 -0.076 0.000 0.748 89 A CB 1.791 20.669 19.000 -0.202 0.000 1.339 89 A HN 1.328 nan 8.150 nan 0.000 0.475 90 E N -0.612 119.476 120.200 -0.187 0.000 2.354 90 E HA 0.547 4.878 4.350 -0.032 0.000 0.283 90 E C -1.881 174.534 176.600 -0.308 0.000 0.938 90 E CA -0.815 55.418 56.400 -0.278 0.000 0.777 90 E CB 1.579 31.206 29.700 -0.122 0.000 1.222 90 E HN 0.379 nan 8.360 nan 0.000 0.423 91 V N 1.936 121.600 119.914 -0.416 0.000 2.435 91 V HA 0.603 4.704 4.120 -0.032 0.000 0.290 91 V C 0.684 176.646 176.094 -0.219 0.000 1.030 91 V CA -0.083 62.059 62.300 -0.262 0.000 0.881 91 V CB 1.619 33.297 31.823 -0.242 0.000 0.983 91 V HN 0.893 nan 8.190 nan 0.000 0.445 92 G N 4.368 113.090 108.800 -0.130 0.000 4.294 92 G HA2 0.307 4.247 3.960 -0.032 0.000 0.301 92 G HA3 0.307 4.247 3.960 -0.032 0.000 0.301 92 G C 0.134 174.964 174.900 -0.116 0.000 1.321 92 G CA -0.259 44.766 45.100 -0.124 0.000 1.190 92 G HN 0.744 nan 8.290 nan 0.000 0.600 93 I N 1.600 122.093 120.570 -0.129 0.000 2.845 93 I HA 0.253 4.403 4.170 -0.032 0.000 0.296 93 I C 0.268 176.349 176.117 -0.059 0.000 1.216 93 I CA 0.317 61.576 61.300 -0.069 0.000 1.438 93 I CB 0.900 38.876 38.000 -0.041 0.000 1.342 93 I HN 0.230 nan 8.210 nan 0.000 0.577 94 S N 4.057 119.755 115.700 -0.004 0.000 2.547 94 S HA 0.304 4.754 4.470 -0.032 0.000 0.281 94 S C -0.083 174.554 174.600 0.062 0.000 1.118 94 S CA -0.736 57.484 58.200 0.033 0.000 0.947 94 S CB 1.762 64.949 63.200 -0.022 0.000 1.053 94 S HN 0.788 nan 8.310 nan 0.000 0.482 95 D N 1.503 121.947 120.400 0.074 0.000 2.327 95 D HA 0.196 4.817 4.640 -0.032 0.000 0.205 95 D C 0.088 176.328 176.300 -0.101 0.000 0.989 95 D CA 0.535 54.511 54.000 -0.040 0.000 0.873 95 D CB 0.018 40.743 40.800 -0.125 0.000 0.955 95 D HN 0.623 nan 8.370 nan 0.000 0.515 96 Y N -0.144 120.160 120.300 0.006 0.000 2.262 96 Y HA 0.356 4.886 4.550 -0.034 0.000 0.368 96 Y C 2.138 178.037 175.900 -0.001 0.000 1.352 96 Y CA 0.490 58.591 58.100 0.002 0.000 1.760 96 Y CB -0.342 38.116 38.460 -0.003 0.000 1.627 96 Y HN 0.050 nan 8.280 nan 0.000 0.606 97 G N 0.173 109.103 108.800 0.216 0.000 2.686 97 G HA2 -0.367 3.573 3.960 -0.032 0.000 0.359 97 G HA3 -0.367 3.573 3.960 -0.032 0.000 0.359 97 G C -0.123 174.817 174.900 0.067 0.000 1.222 97 G CA 0.888 46.055 45.100 0.111 0.000 0.956 97 G HN 0.664 nan 8.290 nan 0.000 0.565 98 D N 1.241 121.672 120.400 0.052 0.000 2.217 98 D HA 0.543 5.163 4.640 -0.032 0.000 0.248 98 D C 0.979 177.297 176.300 0.031 0.000 1.008 98 D CA 0.453 54.474 54.000 0.036 0.000 0.914 98 D CB 1.138 41.958 40.800 0.032 0.000 1.182 98 D HN 0.807 nan 8.370 nan 0.000 0.451 99 K N 1.218 121.632 120.400 0.023 0.000 2.606 99 K HA 0.124 4.425 4.320 -0.032 0.000 0.279 99 K C -0.071 176.546 176.600 0.028 0.000 0.961 99 K CA 0.605 56.906 56.287 0.022 0.000 1.002 99 K CB -0.173 32.339 32.500 0.019 0.000 0.871 99 K HN 0.525 nan 8.250 nan 0.000 0.508 100 L N 1.377 122.618 121.223 0.031 0.000 2.969 100 L HA 0.232 4.552 4.340 -0.032 0.000 0.250 100 L C 0.340 177.235 176.870 0.041 0.000 0.953 100 L CA 0.017 54.877 54.840 0.033 0.000 1.066 100 L CB 0.443 42.515 42.059 0.022 0.000 1.497 100 L HN 1.081 nan 8.230 nan 0.000 0.512 101 N N 2.519 121.252 118.700 0.056 0.000 2.853 101 N HA -0.285 4.436 4.740 -0.032 0.000 0.239 101 N C 1.400 176.961 175.510 0.085 0.000 0.967 101 N CA 1.429 54.525 53.050 0.077 0.000 0.973 101 N CB -0.409 38.120 38.487 0.070 0.000 1.104 101 N HN 0.569 nan 8.380 nan 0.000 0.602 102 M N 1.229 120.869 119.600 0.067 0.000 2.113 102 M HA -0.229 4.231 4.480 -0.032 0.000 0.255 102 M C 1.806 178.149 176.300 0.071 0.000 1.073 102 M CA 1.918 57.259 55.300 0.068 0.000 1.091 102 M CB -1.004 31.622 32.600 0.044 0.000 1.309 102 M HN 0.220 nan 8.290 nan 0.000 0.407 103 E N -0.280 119.954 120.200 0.058 0.000 2.312 103 E HA -0.265 4.065 4.350 -0.032 0.000 0.209 103 E C 2.019 178.662 176.600 0.072 0.000 1.047 103 E CA 1.425 57.856 56.400 0.051 0.000 0.840 103 E CB -0.614 29.116 29.700 0.050 0.000 0.738 103 E HN 0.538 nan 8.360 nan 0.000 0.478 104 L N 0.286 121.574 121.223 0.109 0.000 2.127 104 L HA -0.064 4.256 4.340 -0.032 0.000 0.203 104 L C 2.708 179.692 176.870 0.189 0.000 1.080 104 L CA 0.703 55.645 54.840 0.170 0.000 0.768 104 L CB -0.264 41.934 42.059 0.232 0.000 0.924 104 L HN 0.065 nan 8.230 nan 0.000 0.444 105 S N -0.404 115.382 115.700 0.144 0.000 2.400 105 S HA -0.179 4.271 4.470 -0.032 0.000 0.232 105 S C 1.858 176.498 174.600 0.066 0.000 1.025 105 S CA 1.249 59.514 58.200 0.107 0.000 0.993 105 S CB -0.095 63.193 63.200 0.146 0.000 0.808 105 S HN 0.345 nan 8.310 nan 0.000 0.478 106 E N 1.448 121.678 120.200 0.050 0.000 2.006 106 E HA -0.128 4.203 4.350 -0.032 0.000 0.192 106 E C 2.096 178.678 176.600 -0.030 0.000 0.993 106 E CA 1.140 57.546 56.400 0.010 0.000 0.808 106 E CB -0.761 28.942 29.700 0.005 0.000 0.764 106 E HN 0.369 nan 8.360 nan 0.000 0.449 107 K N 0.724 121.095 120.400 -0.049 0.000 2.097 107 K HA -0.191 4.110 4.320 -0.032 0.000 0.214 107 K C 0.408 176.800 176.600 -0.348 0.000 1.052 107 K CA 1.399 57.563 56.287 -0.205 0.000 0.932 107 K CB -0.586 31.799 32.500 -0.193 0.000 0.716 107 K HN 0.148 nan 8.250 nan 0.000 0.455 108 Y N 1.348 121.616 120.300 -0.053 0.000 2.960 108 Y HA 0.249 4.781 4.550 -0.031 0.000 0.343 108 Y C -0.360 175.480 175.900 -0.100 0.000 1.106 108 Y CA -0.879 57.154 58.100 -0.113 0.000 1.221 108 Y CB 0.633 38.898 38.460 -0.324 0.000 1.232 108 Y HN -0.092 nan 8.280 nan 0.000 0.577 109 K N 4.115 124.538 120.400 0.039 0.000 2.296 109 K HA -0.119 4.182 4.320 -0.032 0.000 0.247 109 K C -1.083 175.545 176.600 0.046 0.000 1.301 109 K CA 0.742 57.049 56.287 0.033 0.000 1.281 109 K CB -0.470 32.046 32.500 0.028 0.000 0.738 109 K HN 0.638 nan 8.250 nan 0.000 0.524 110 L N 2.982 124.222 121.223 0.028 0.000 2.409 110 L HA 0.440 4.761 4.340 -0.032 0.000 0.255 110 L C -0.941 175.915 176.870 -0.024 0.000 1.027 110 L CA -1.118 53.735 54.840 0.023 0.000 0.834 110 L CB 2.204 44.291 42.059 0.047 0.000 1.426 110 L HN 0.681 nan 8.230 nan 0.000 0.411 111 D N -0.410 119.925 120.400 -0.109 0.000 2.738 111 D HA 0.207 4.828 4.640 -0.032 0.000 0.237 111 D C 0.083 176.042 176.300 -0.569 0.000 1.123 111 D CA -0.758 53.114 54.000 -0.215 0.000 0.856 111 D CB 2.382 43.097 40.800 -0.142 0.000 1.552 111 D HN 0.347 nan 8.370 nan 0.000 0.480 112 K N 0.919 120.965 120.400 -0.589 0.000 2.152 112 K HA -0.222 4.078 4.320 -0.032 0.000 0.206 112 K C 1.556 177.833 176.600 -0.539 0.000 1.048 112 K CA 1.411 57.182 56.287 -0.859 0.000 0.933 112 K CB 0.063 32.409 32.500 -0.255 0.000 0.721 112 K HN 0.594 nan 8.250 nan 0.000 0.447 113 E N -0.414 119.607 120.200 -0.298 0.000 2.284 113 E HA -0.209 4.121 4.350 -0.032 0.000 0.200 113 E C 0.849 177.365 176.600 -0.140 0.000 1.008 113 E CA 1.637 57.940 56.400 -0.162 0.000 0.829 113 E CB 0.116 29.749 29.700 -0.111 0.000 0.744 113 E HN 0.216 nan 8.360 nan 0.000 0.491 114 S N -1.129 114.445 115.700 -0.209 0.000 2.524 114 S HA 0.087 4.538 4.470 -0.032 0.000 0.222 114 S C -0.487 174.162 174.600 0.083 0.000 1.040 114 S CA -0.487 57.683 58.200 -0.051 0.000 0.915 114 S CB 0.121 63.318 63.200 -0.004 0.000 0.831 114 S HN 0.201 nan 8.310 nan 0.000 0.492 115 Y N 3.902 124.247 120.300 0.076 0.000 2.987 115 Y HA 0.051 4.585 4.550 -0.027 0.000 0.339 115 Y C -1.662 174.293 175.900 0.091 0.000 1.272 115 Y CA -2.156 55.993 58.100 0.083 0.000 1.562 115 Y CB -0.874 37.622 38.460 0.060 0.000 1.253 115 Y HN 0.194 nan 8.280 nan 0.000 0.604 116 P HA 0.388 nan 4.420 nan 0.000 0.277 116 P C -1.081 176.458 177.300 0.399 0.000 1.276 116 P CA -0.273 62.997 63.100 0.283 0.000 0.788 116 P CB 1.420 33.327 31.700 0.345 0.000 1.114 117 V N -0.654 119.445 119.914 0.309 0.000 2.817 117 V HA 0.391 4.492 4.120 -0.032 0.000 0.303 117 V C -0.806 175.552 176.094 0.441 0.000 1.151 117 V CA -0.356 62.249 62.300 0.508 0.000 0.929 117 V CB 1.617 33.731 31.823 0.484 0.000 1.030 117 V HN 0.389 nan 8.190 nan 0.000 0.427 118 F N 3.603 123.843 119.950 0.483 0.000 2.493 118 F HA 0.783 5.294 4.527 -0.028 0.000 0.329 118 F C -0.887 175.314 175.800 0.669 0.000 1.126 118 F CA -0.654 57.644 58.000 0.496 0.000 0.937 118 F CB 2.057 41.234 39.000 0.295 0.000 1.146 118 F HN 0.372 nan 8.300 nan 0.000 0.442 119 Y N 3.209 123.815 120.300 0.510 0.000 2.406 119 Y HA 0.451 4.982 4.550 -0.032 0.000 0.340 119 Y C -0.801 175.359 175.900 0.435 0.000 0.975 119 Y CA -1.527 56.819 58.100 0.411 0.000 1.056 119 Y CB 1.873 40.473 38.460 0.233 0.000 1.210 119 Y HN 0.373 nan 8.280 nan 0.000 0.448 120 L N 5.246 126.753 121.223 0.474 0.000 2.282 120 L HA 0.493 4.814 4.340 -0.032 0.000 0.287 120 L C -1.276 175.770 176.870 0.293 0.000 1.075 120 L CA -0.327 54.727 54.840 0.358 0.000 0.839 120 L CB -0.927 41.213 42.059 0.136 0.000 1.219 120 L HN 0.401 nan 8.230 nan 0.000 0.434 121 F N 4.796 124.834 119.950 0.147 0.000 2.456 121 F HA 0.440 4.966 4.527 -0.001 0.000 0.358 121 F C 0.719 176.552 175.800 0.055 0.000 1.095 121 F CA -0.457 57.586 58.000 0.071 0.000 1.216 121 F CB 0.581 39.546 39.000 -0.059 0.000 1.125 121 F HN 0.445 nan 8.300 nan 0.000 0.549 122 R N 1.790 122.386 120.500 0.160 0.000 2.480 122 R HA 0.379 4.700 4.340 -0.032 0.000 0.306 122 R C -1.130 175.118 176.300 -0.088 0.000 0.958 122 R CA -1.028 55.089 56.100 0.028 0.000 0.861 122 R CB 1.142 31.517 30.300 0.125 0.000 1.171 122 R HN 0.563 nan 8.270 nan 0.000 0.445 123 D N 2.322 122.573 120.400 -0.248 0.000 2.686 123 D HA -0.195 4.426 4.640 -0.032 0.000 0.235 123 D C 0.925 177.185 176.300 -0.067 0.000 1.160 123 D CA 2.071 55.965 54.000 -0.176 0.000 0.645 123 D CB -0.927 39.789 40.800 -0.140 0.000 1.039 123 D HN 1.151 nan 8.370 nan 0.000 0.423 124 G N 0.196 108.958 108.800 -0.063 0.000 2.168 124 G HA2 -0.353 3.587 3.960 -0.032 0.000 0.263 124 G HA3 -0.353 3.587 3.960 -0.032 0.000 0.263 124 G C 0.095 175.002 174.900 0.013 0.000 0.977 124 G CA 0.417 45.488 45.100 -0.048 0.000 0.659 124 G HN 0.604 nan 8.290 nan 0.000 0.533 125 D N -0.916 119.519 120.400 0.058 0.000 2.455 125 D HA 0.249 4.870 4.640 -0.032 0.000 0.241 125 D C 0.808 177.222 176.300 0.191 0.000 1.138 125 D CA -0.037 54.046 54.000 0.138 0.000 0.877 125 D CB 0.239 41.107 40.800 0.113 0.000 1.187 125 D HN 0.091 nan 8.370 nan 0.000 0.451 126 F N 1.220 121.349 119.950 0.299 0.000 2.717 126 F HA 0.139 4.643 4.527 -0.037 0.000 0.295 126 F C 1.922 177.966 175.800 0.407 0.000 1.117 126 F CA 0.026 58.288 58.000 0.436 0.000 1.361 126 F CB 0.734 39.950 39.000 0.360 0.000 1.112 126 F HN 0.425 nan 8.300 nan 0.000 0.594 127 E N -1.055 119.384 120.200 0.398 0.000 2.641 127 E HA 0.121 4.452 4.350 -0.032 0.000 0.224 127 E C -0.357 176.355 176.600 0.187 0.000 0.951 127 E CA 0.045 56.612 56.400 0.278 0.000 1.102 127 E CB 0.336 30.149 29.700 0.189 0.000 1.091 127 E HN 0.081 nan 8.360 nan 0.000 0.507 128 N N 2.262 121.049 118.700 0.144 0.000 2.914 128 N HA 0.151 4.872 4.740 -0.032 0.000 0.304 128 N C -2.716 172.806 175.510 0.021 0.000 1.727 128 N CA -1.326 51.775 53.050 0.085 0.000 0.986 128 N CB 0.970 39.505 38.487 0.081 0.000 1.297 128 N HN 0.061 nan 8.380 nan 0.000 0.490 129 P HA 0.177 nan 4.420 nan 0.000 0.293 129 P C -0.208 177.068 177.300 -0.039 0.000 1.300 129 P CA -0.396 62.584 63.100 -0.199 0.000 0.792 129 P CB 1.275 32.575 31.700 -0.667 0.000 0.925 130 V N 6.373 126.307 119.914 0.034 0.000 2.479 130 V HA 0.126 4.227 4.120 -0.032 0.000 0.281 130 V C -1.925 174.266 176.094 0.162 0.000 1.031 130 V CA -1.169 61.205 62.300 0.122 0.000 1.038 130 V CB -0.024 31.916 31.823 0.194 0.000 0.981 130 V HN 0.535 nan 8.190 nan 0.000 0.478 131 P HA 0.284 nan 4.420 nan 0.000 0.282 131 P C -1.214 176.007 177.300 -0.130 0.000 1.249 131 P CA -0.420 62.491 63.100 -0.315 0.000 0.806 131 P CB 0.503 31.837 31.700 -0.609 0.000 0.984 132 Y N 1.465 121.517 120.300 -0.413 0.000 2.328 132 Y HA 0.426 4.959 4.550 -0.029 0.000 0.337 132 Y C 0.308 175.853 175.900 -0.592 0.000 1.008 132 Y CA -0.141 57.319 58.100 -1.067 0.000 1.129 132 Y CB 1.078 38.951 38.460 -0.979 0.000 1.185 132 Y HN 0.360 nan 8.280 nan 0.000 0.476 133 T N 2.097 116.020 114.554 -1.051 0.000 3.331 133 T HA 0.419 4.750 4.350 -0.032 0.000 0.282 133 T C 0.682 174.823 174.700 -0.931 0.000 1.010 133 T CA -0.110 61.562 62.100 -0.713 0.000 0.928 133 T CB -0.121 68.486 68.868 -0.435 0.000 1.154 133 T HN 0.778 nan 8.240 nan 0.000 0.516 134 G N 1.296 108.944 108.800 -1.921 0.000 2.504 134 G HA2 0.656 4.597 3.960 -0.032 0.000 0.257 134 G HA3 0.656 4.597 3.960 -0.032 0.000 0.257 134 G C -0.281 174.261 174.900 -0.597 0.000 1.451 134 G CA -0.501 43.715 45.100 -1.473 0.000 1.059 134 G HN 0.740 nan 8.290 nan 0.000 0.550 135 A N -1.143 121.619 122.820 -0.096 0.000 2.337 135 A HA 0.529 4.829 4.320 -0.032 0.000 0.329 135 A C 0.472 178.119 177.584 0.105 0.000 1.146 135 A CA -0.212 51.832 52.037 0.012 0.000 0.800 135 A CB 1.574 20.561 19.000 -0.023 0.000 1.220 135 A HN 1.707 nan 8.150 nan 0.000 0.472 136 V N 0.264 120.184 119.914 0.009 0.000 2.000 136 V HA 0.144 4.245 4.120 -0.032 0.000 0.257 136 V C 0.312 176.390 176.094 -0.028 0.000 1.801 136 V CA 0.628 62.886 62.300 -0.069 0.000 1.713 136 V CB -1.796 30.020 31.823 -0.011 0.000 1.531 136 V HN 0.703 nan 8.190 nan 0.000 0.493 137 K N 1.326 121.713 120.400 -0.023 0.000 2.270 137 K HA 0.493 4.794 4.320 -0.032 0.000 0.255 137 K C 0.686 177.265 176.600 -0.035 0.000 0.936 137 K CA -0.629 55.650 56.287 -0.013 0.000 0.809 137 K CB 2.401 34.902 32.500 0.003 0.000 1.131 137 K HN 0.105 nan 8.250 nan 0.000 0.427 138 V N 3.975 123.875 119.914 -0.023 0.000 2.222 138 V HA -0.347 3.753 4.120 -0.032 0.000 0.252 138 V C 2.256 178.329 176.094 -0.036 0.000 1.060 138 V CA 2.633 64.914 62.300 -0.032 0.000 1.027 138 V CB -1.079 30.731 31.823 -0.023 0.000 0.644 138 V HN 1.100 nan 8.190 nan 0.000 0.448 139 G N -0.756 108.031 108.800 -0.022 0.000 2.553 139 G HA2 -0.296 3.644 3.960 -0.032 0.000 0.218 139 G HA3 -0.296 3.644 3.960 -0.032 0.000 0.218 139 G C 1.753 176.658 174.900 0.007 0.000 1.195 139 G CA 1.968 47.059 45.100 -0.014 0.000 0.779 139 G HN 0.751 nan 8.290 nan 0.000 0.577 140 A N 0.975 123.810 122.820 0.025 0.000 1.873 140 A HA -0.200 4.101 4.320 -0.032 0.000 0.219 140 A C 2.444 180.095 177.584 0.111 0.000 1.269 140 A CA 2.040 54.129 52.037 0.085 0.000 0.671 140 A CB -0.790 18.279 19.000 0.114 0.000 0.842 140 A HN 0.414 nan 8.150 nan 0.000 0.460 141 I N -0.400 120.141 120.570 -0.049 0.000 2.091 141 I HA -0.402 3.749 4.170 -0.032 0.000 0.239 141 I C 2.936 179.044 176.117 -0.015 0.000 1.061 141 I CA 2.056 63.203 61.300 -0.256 0.000 1.317 141 I CB -0.626 37.122 38.000 -0.419 0.000 1.031 141 I HN 0.510 nan 8.210 nan 0.000 0.401 142 Q N 0.329 120.107 119.800 -0.036 0.000 2.012 142 Q HA -0.318 4.003 4.340 -0.032 0.000 0.211 142 Q C 2.353 178.347 176.000 -0.011 0.000 1.009 142 Q CA 2.002 57.781 55.803 -0.039 0.000 0.866 142 Q CB -0.534 28.172 28.738 -0.054 0.000 0.945 142 Q HN 0.489 nan 8.270 nan 0.000 0.414 143 R N -0.289 120.228 120.500 0.028 0.000 2.162 143 R HA -0.249 4.072 4.340 -0.032 0.000 0.245 143 R C 1.981 178.343 176.300 0.103 0.000 1.129 143 R CA 2.132 58.265 56.100 0.054 0.000 0.940 143 R CB -0.657 29.697 30.300 0.089 0.000 0.875 143 R HN 0.424 nan 8.270 nan 0.000 0.437 144 W N 1.467 122.774 121.300 0.011 0.000 2.331 144 W HA -0.175 4.464 4.660 -0.035 0.000 0.291 144 W C 1.570 178.085 176.519 -0.006 0.000 1.214 144 W CA 1.470 58.849 57.345 0.057 0.000 1.228 144 W CB -0.295 29.304 29.460 0.231 0.000 1.135 144 W HN 0.062 nan 8.180 nan 0.000 0.537 145 L N 0.163 121.264 121.223 -0.204 0.000 2.049 145 L HA -0.137 4.184 4.340 -0.032 0.000 0.203 145 L C 2.566 179.220 176.870 -0.361 0.000 1.074 145 L CA 1.420 56.001 54.840 -0.431 0.000 0.749 145 L CB -1.164 40.717 42.059 -0.296 0.000 0.907 145 L HN -0.209 nan 8.230 nan 0.000 0.439 146 K N 0.532 120.802 120.400 -0.217 0.000 2.089 146 K HA -0.176 4.125 4.320 -0.032 0.000 0.210 146 K C 2.093 178.593 176.600 -0.166 0.000 1.048 146 K CA 1.631 57.813 56.287 -0.175 0.000 0.926 146 K CB -0.544 31.891 32.500 -0.108 0.000 0.714 146 K HN 0.456 nan 8.250 nan 0.000 0.448 147 G N 0.761 109.470 108.800 -0.150 0.000 2.395 147 G HA2 -0.246 3.695 3.960 -0.032 0.000 0.214 147 G HA3 -0.246 3.695 3.960 -0.032 0.000 0.214 147 G C 1.331 176.126 174.900 -0.176 0.000 1.177 147 G CA 0.153 45.189 45.100 -0.106 0.000 0.794 147 G HN 0.212 nan 8.290 nan 0.000 0.532 148 Q N 0.682 120.264 119.800 -0.364 0.000 2.594 148 Q HA 0.258 4.579 4.340 -0.032 0.000 0.219 148 Q C 1.056 176.863 176.000 -0.323 0.000 0.980 148 Q CA 0.660 56.192 55.803 -0.452 0.000 0.962 148 Q CB -0.858 27.308 28.738 -0.954 0.000 0.987 148 Q HN 0.590 nan 8.270 nan 0.000 0.553 149 G N -0.793 107.855 108.800 -0.253 0.000 2.643 149 G HA2 -0.128 3.813 3.960 -0.032 0.000 0.280 149 G HA3 -0.128 3.813 3.960 -0.032 0.000 0.280 149 G C -0.870 173.812 174.900 -0.363 0.000 1.120 149 G CA 0.034 45.030 45.100 -0.173 0.000 1.165 149 G HN 0.286 nan 8.290 nan 0.000 0.540 150 V N 1.784 121.466 119.914 -0.387 0.000 2.711 150 V HA 0.448 4.549 4.120 -0.032 0.000 0.304 150 V C -0.273 175.718 176.094 -0.171 0.000 1.097 150 V CA -1.261 60.730 62.300 -0.515 0.000 0.906 150 V CB 2.019 33.401 31.823 -0.735 0.000 1.015 150 V HN 0.725 nan 8.190 nan 0.000 0.427 151 Y N 6.231 126.458 120.300 -0.123 0.000 2.436 151 Y HA 0.597 5.125 4.550 -0.036 0.000 0.343 151 Y C -0.311 175.552 175.900 -0.062 0.000 1.008 151 Y CA -0.186 57.878 58.100 -0.060 0.000 1.241 151 Y CB 0.693 39.150 38.460 -0.006 0.000 1.153 151 Y HN 0.558 nan 8.280 nan 0.000 0.521 152 L N 8.119 128.965 121.223 -0.629 0.000 2.445 152 L HA 0.427 4.747 4.340 -0.032 0.000 0.252 152 L C 0.790 177.270 176.870 -0.651 0.000 1.105 152 L CA -0.770 53.762 54.840 -0.513 0.000 0.943 152 L CB 0.595 42.480 42.059 -0.290 0.000 1.277 152 L HN 0.904 nan 8.230 nan 0.000 0.465 153 G N 1.816 110.084 108.800 -0.887 0.000 2.554 153 G HA2 0.306 4.247 3.960 -0.032 0.000 0.238 153 G HA3 0.306 4.247 3.960 -0.032 0.000 0.238 153 G C 0.090 174.843 174.900 -0.244 0.000 1.259 153 G CA -0.468 44.325 45.100 -0.512 0.000 0.843 153 G HN 0.370 nan 8.290 nan 0.000 0.582 154 M N 2.801 122.302 119.600 -0.164 0.000 2.238 154 M HA 0.154 4.614 4.480 -0.032 0.000 0.347 154 M C -1.704 174.503 176.300 -0.154 0.000 1.173 154 M CA -1.298 53.915 55.300 -0.145 0.000 1.147 154 M CB 1.139 33.665 32.600 -0.123 0.000 1.547 154 M HN 0.303 nan 8.290 nan 0.000 0.455 155 P HA 0.007 nan 4.420 nan 0.000 0.263 155 P C 0.610 177.614 177.300 -0.494 0.000 1.195 155 P CA 0.726 63.654 63.100 -0.287 0.000 0.762 155 P CB 0.378 31.931 31.700 -0.245 0.000 0.799 156 G N 1.813 110.137 108.800 -0.792 0.000 2.176 156 G HA2 -0.221 3.719 3.960 -0.032 0.000 0.253 156 G HA3 -0.221 3.719 3.960 -0.032 0.000 0.253 156 G C 0.087 174.753 174.900 -0.390 0.000 0.979 156 G CA -0.123 44.233 45.100 -1.239 0.000 0.641 156 G HN 0.661 nan 8.290 nan 0.000 0.530 157 C N 0.275 119.489 119.300 -0.143 0.000 2.366 157 C HA 0.830 5.271 4.460 -0.032 0.000 0.345 157 C C 0.419 175.522 174.990 0.188 0.000 1.209 157 C CA -0.573 58.499 59.018 0.091 0.000 2.050 157 C CB 1.006 28.773 27.740 0.045 0.000 2.359 157 C HN 0.427 nan 8.230 nan 0.000 0.527 158 L N 3.487 124.874 121.223 0.273 0.000 2.471 158 L HA 0.293 4.613 4.340 -0.032 0.000 0.263 158 L C -1.844 175.100 176.870 0.123 0.000 0.985 158 L CA -1.245 53.706 54.840 0.186 0.000 0.868 158 L CB 1.632 43.787 42.059 0.161 0.000 1.203 158 L HN 0.349 nan 8.230 nan 0.000 0.429 159 P HA -0.304 nan 4.420 nan 0.000 0.222 159 P C 1.765 179.070 177.300 0.009 0.000 1.159 159 P CA 1.367 64.506 63.100 0.065 0.000 0.920 159 P CB 0.391 32.132 31.700 0.068 0.000 0.793 160 V N -2.158 117.766 119.914 0.017 0.000 2.343 160 V HA -0.270 3.831 4.120 -0.032 0.000 0.247 160 V C 1.988 177.944 176.094 -0.230 0.000 1.051 160 V CA 1.891 64.142 62.300 -0.081 0.000 1.036 160 V CB -1.169 30.614 31.823 -0.066 0.000 0.654 160 V HN 0.018 nan 8.190 nan 0.000 0.451 161 Y N 0.500 120.592 120.300 -0.347 0.000 2.337 161 Y HA -0.029 4.502 4.550 -0.032 0.000 0.293 161 Y C 2.476 178.031 175.900 -0.575 0.000 1.123 161 Y CA 1.361 59.060 58.100 -0.668 0.000 1.201 161 Y CB -0.508 37.092 38.460 -1.434 0.000 1.011 161 Y HN 0.313 nan 8.280 nan 0.000 0.545 162 D N -0.007 120.283 120.400 -0.183 0.000 2.133 162 D HA -0.233 4.388 4.640 -0.032 0.000 0.195 162 D C 2.253 178.499 176.300 -0.090 0.000 0.997 162 D CA 1.611 55.592 54.000 -0.031 0.000 0.840 162 D CB -0.371 40.454 40.800 0.041 0.000 0.947 162 D HN 0.358 nan 8.370 nan 0.000 0.452 163 A N 0.526 123.286 122.820 -0.100 0.000 1.898 163 A HA -0.102 4.198 4.320 -0.032 0.000 0.216 163 A C 2.461 179.987 177.584 -0.096 0.000 1.181 163 A CA 0.773 52.759 52.037 -0.085 0.000 0.620 163 A CB -0.758 18.194 19.000 -0.080 0.000 0.819 163 A HN 0.197 nan 8.150 nan 0.000 0.442 164 L N -0.671 120.461 121.223 -0.151 0.000 2.012 164 L HA -0.244 4.076 4.340 -0.032 0.000 0.210 164 L C 3.135 179.981 176.870 -0.039 0.000 1.073 164 L CA 1.170 55.943 54.840 -0.112 0.000 0.748 164 L CB -0.522 41.408 42.059 -0.216 0.000 0.891 164 L HN 0.458 nan 8.230 nan 0.000 0.431 165 A N 0.153 122.857 122.820 -0.194 0.000 1.865 165 A HA -0.190 4.111 4.320 -0.032 0.000 0.217 165 A C 2.385 179.917 177.584 -0.086 0.000 1.191 165 A CA 1.981 53.760 52.037 -0.429 0.000 0.623 165 A CB -1.487 16.770 19.000 -1.238 0.000 0.826 165 A HN 0.460 nan 8.150 nan 0.000 0.444 166 G N -0.506 108.239 108.800 -0.092 0.000 2.514 166 G HA2 -0.287 3.654 3.960 -0.032 0.000 0.217 166 G HA3 -0.287 3.654 3.960 -0.032 0.000 0.217 166 G C 1.416 176.351 174.900 0.058 0.000 1.198 166 G CA 1.081 46.179 45.100 -0.004 0.000 0.780 166 G HN 0.644 nan 8.290 nan 0.000 0.565 167 E N -0.300 119.931 120.200 0.051 0.000 2.065 167 E HA -0.216 4.114 4.350 -0.032 0.000 0.201 167 E C 2.173 178.846 176.600 0.121 0.000 1.016 167 E CA 1.273 57.712 56.400 0.065 0.000 0.818 167 E CB -0.352 29.380 29.700 0.052 0.000 0.749 167 E HN 0.457 nan 8.360 nan 0.000 0.453 168 F N 1.138 121.113 119.950 0.042 0.000 2.154 168 F HA -0.211 4.297 4.527 -0.032 0.000 0.301 168 F C 2.046 177.916 175.800 0.117 0.000 1.087 168 F CA 1.009 59.070 58.000 0.101 0.000 1.274 168 F CB 0.075 39.189 39.000 0.191 0.000 1.009 168 F HN -0.015 nan 8.300 nan 0.000 0.485 169 I N 0.945 121.652 120.570 0.229 0.000 3.251 169 I HA -0.059 4.092 4.170 -0.032 0.000 0.277 169 I C 2.230 178.365 176.117 0.030 0.000 1.268 169 I CA 0.898 62.286 61.300 0.146 0.000 1.449 169 I CB -0.958 37.200 38.000 0.264 0.000 1.083 169 I HN 0.309 nan 8.210 nan 0.000 0.464 170 R N 0.104 120.609 120.500 0.009 0.000 2.254 170 R HA 0.355 4.676 4.340 -0.032 0.000 0.193 170 R C 1.209 177.485 176.300 -0.041 0.000 0.929 170 R CA 0.409 56.504 56.100 -0.009 0.000 1.038 170 R CB 0.031 30.334 30.300 0.005 0.000 1.009 170 R HN 0.053 nan 8.270 nan 0.000 0.512 171 A N 0.907 123.683 122.820 -0.074 0.000 2.256 171 A HA 0.364 4.665 4.320 -0.032 0.000 0.276 171 A C 0.400 177.912 177.584 -0.120 0.000 1.259 171 A CA 0.043 52.026 52.037 -0.090 0.000 0.813 171 A CB 0.591 19.531 19.000 -0.099 0.000 1.200 171 A HN 0.349 nan 8.150 nan 0.000 0.506 172 S N -2.504 113.132 115.700 -0.106 0.000 4.093 172 S HA 0.527 4.978 4.470 -0.032 0.000 0.213 172 S C 1.401 175.933 174.600 -0.112 0.000 1.039 172 S CA 0.495 58.638 58.200 -0.094 0.000 1.687 172 S CB -0.038 63.130 63.200 -0.054 0.000 0.882 172 S HN 1.067 nan 8.310 nan 0.000 0.701 173 G N 0.682 109.442 108.800 -0.067 0.000 2.624 173 G HA2 0.001 3.941 3.960 -0.032 0.000 0.216 173 G HA3 0.001 3.941 3.960 -0.032 0.000 0.216 173 G C 1.276 176.156 174.900 -0.034 0.000 1.274 173 G CA 0.851 45.920 45.100 -0.051 0.000 0.856 173 G HN 0.529 nan 8.290 nan 0.000 0.555 174 V N 1.352 121.256 119.914 -0.017 0.000 2.828 174 V HA -0.118 3.983 4.120 -0.032 0.000 0.260 174 V C 2.556 178.654 176.094 0.006 0.000 1.101 174 V CA 2.078 64.379 62.300 0.000 0.000 1.123 174 V CB -0.603 31.221 31.823 0.002 0.000 0.704 174 V HN 0.396 nan 8.190 nan 0.000 0.493 175 E N 0.652 120.843 120.200 -0.015 0.000 2.112 175 E HA 0.022 4.353 4.350 -0.032 0.000 0.190 175 E C 2.310 178.922 176.600 0.021 0.000 0.979 175 E CA 1.070 57.467 56.400 -0.006 0.000 0.814 175 E CB -0.511 29.169 29.700 -0.034 0.000 0.762 175 E HN 0.562 nan 8.360 nan 0.000 0.460 176 A N 2.345 125.139 122.820 -0.042 0.000 1.852 176 A HA -0.329 3.971 4.320 -0.032 0.000 0.217 176 A C 2.192 179.980 177.584 0.340 0.000 1.215 176 A CA 2.575 54.626 52.037 0.023 0.000 0.641 176 A CB -0.847 18.077 19.000 -0.127 0.000 0.838 176 A HN 0.329 nan 8.150 nan 0.000 0.450 177 R N -0.215 120.415 120.500 0.215 0.000 2.103 177 R HA -0.261 4.059 4.340 -0.032 0.000 0.242 177 R C 2.327 178.708 176.300 0.135 0.000 1.142 177 R CA 1.821 58.024 56.100 0.172 0.000 0.960 177 R CB -0.967 29.395 30.300 0.104 0.000 0.858 177 R HN 0.757 nan 8.270 nan 0.000 0.439 178 Q N 1.479 121.340 119.800 0.103 0.000 1.954 178 Q HA -0.324 3.996 4.340 -0.032 0.000 0.215 178 Q C 2.141 178.195 176.000 0.091 0.000 1.026 178 Q CA 2.785 58.633 55.803 0.075 0.000 0.881 178 Q CB -0.440 28.330 28.738 0.054 0.000 0.977 178 Q HN 0.485 nan 8.270 nan 0.000 0.416 179 A N 1.099 123.999 122.820 0.134 0.000 1.859 179 A HA -0.239 4.062 4.320 -0.032 0.000 0.217 179 A C 2.180 179.824 177.584 0.100 0.000 1.198 179 A CA 1.863 53.977 52.037 0.129 0.000 0.629 179 A CB -1.238 17.897 19.000 0.225 0.000 0.830 179 A HN 0.614 nan 8.150 nan 0.000 0.446 180 L N -0.016 121.294 121.223 0.145 0.000 2.256 180 L HA -0.209 4.112 4.340 -0.032 0.000 0.218 180 L C 1.852 178.756 176.870 0.056 0.000 1.089 180 L CA 1.848 56.738 54.840 0.083 0.000 0.777 180 L CB -0.599 41.520 42.059 0.100 0.000 0.890 180 L HN 0.465 nan 8.230 nan 0.000 0.439 181 L N -1.143 120.112 121.223 0.053 0.000 2.675 181 L HA -0.098 4.222 4.340 -0.032 0.000 0.238 181 L C 2.076 178.956 176.870 0.016 0.000 1.155 181 L CA 0.387 55.248 54.840 0.035 0.000 0.881 181 L CB -0.739 41.340 42.059 0.034 0.000 1.008 181 L HN 0.315 nan 8.230 nan 0.000 0.443 182 K N 0.357 120.754 120.400 -0.004 0.000 2.262 182 K HA -0.072 4.229 4.320 -0.032 0.000 0.200 182 K C 1.770 178.356 176.600 -0.023 0.000 1.049 182 K CA 0.410 56.673 56.287 -0.040 0.000 0.979 182 K CB 0.053 32.489 32.500 -0.106 0.000 0.773 182 K HN 0.448 nan 8.250 nan 0.000 0.474 183 Q N 0.822 120.632 119.800 0.016 0.000 1.911 183 Q HA -0.269 4.052 4.340 -0.032 0.000 0.278 183 Q C 1.916 177.979 176.000 0.105 0.000 1.065 183 Q CA 2.297 58.159 55.803 0.099 0.000 0.898 183 Q CB -1.431 27.364 28.738 0.095 0.000 1.012 183 Q HN 0.274 nan 8.270 nan 0.000 0.432 184 G N -0.683 108.159 108.800 0.070 0.000 2.559 184 G HA2 -0.162 3.779 3.960 -0.032 0.000 0.216 184 G HA3 -0.162 3.779 3.960 -0.032 0.000 0.216 184 G C 1.325 176.252 174.900 0.044 0.000 1.126 184 G CA 0.528 45.662 45.100 0.057 0.000 0.778 184 G HN 0.292 nan 8.290 nan 0.000 0.543 185 Q N -0.284 119.535 119.800 0.033 0.000 2.398 185 Q HA 0.071 4.392 4.340 -0.032 0.000 0.204 185 Q C 1.353 177.365 176.000 0.021 0.000 0.932 185 Q CA 0.768 56.583 55.803 0.019 0.000 0.916 185 Q CB 0.484 29.225 28.738 0.006 0.000 1.024 185 Q HN 0.517 nan 8.270 nan 0.000 0.504 186 D N -0.584 119.837 120.400 0.035 0.000 2.422 186 D HA 0.042 4.663 4.640 -0.032 0.000 0.218 186 D C 1.456 177.832 176.300 0.127 0.000 1.047 186 D CA 0.079 54.108 54.000 0.049 0.000 0.885 186 D CB 0.356 41.141 40.800 -0.026 0.000 1.035 186 D HN -0.010 nan 8.370 nan 0.000 0.502 187 N N 0.570 119.364 118.700 0.157 0.000 2.060 187 N HA -0.193 4.527 4.740 -0.032 0.000 0.195 187 N C 1.864 177.415 175.510 0.069 0.000 1.028 187 N CA 0.763 53.892 53.050 0.131 0.000 0.861 187 N CB -0.297 38.250 38.487 0.100 0.000 1.029 187 N HN 0.210 nan 8.380 nan 0.000 0.428 188 L N 0.709 121.963 121.223 0.051 0.000 2.302 188 L HA -0.188 4.133 4.340 -0.032 0.000 0.218 188 L C 2.041 178.929 176.870 0.030 0.000 1.100 188 L CA 1.461 56.319 54.840 0.031 0.000 0.774 188 L CB -0.321 41.752 42.059 0.025 0.000 0.896 188 L HN 0.034 nan 8.230 nan 0.000 0.439 189 S N -1.921 113.807 115.700 0.047 0.000 2.539 189 S HA 0.096 4.547 4.470 -0.032 0.000 0.221 189 S C 0.814 175.446 174.600 0.054 0.000 0.987 189 S CA 0.274 58.501 58.200 0.045 0.000 0.929 189 S CB -0.131 63.097 63.200 0.046 0.000 0.832 189 S HN 0.607 nan 8.310 nan 0.000 0.492 190 S N 1.881 117.616 115.700 0.059 0.000 2.808 190 S HA 0.027 4.478 4.470 -0.032 0.000 0.342 190 S C 1.252 175.860 174.600 0.013 0.000 1.154 190 S CA -0.061 58.162 58.200 0.039 0.000 1.476 190 S CB 0.179 63.378 63.200 -0.002 0.000 1.290 190 S HN 0.252 nan 8.310 nan 0.000 0.582 191 V N 2.015 121.947 119.914 0.029 0.000 2.807 191 V HA -0.182 3.918 4.120 -0.032 0.000 0.269 191 V C 0.706 176.799 176.094 -0.001 0.000 1.157 191 V CA 2.060 64.373 62.300 0.020 0.000 1.159 191 V CB -0.741 31.106 31.823 0.040 0.000 0.737 191 V HN 0.867 nan 8.190 nan 0.000 0.506 192 K N -1.821 118.563 120.400 -0.027 0.000 2.469 192 K HA 0.615 4.916 4.320 -0.032 0.000 0.254 192 K C 0.787 177.330 176.600 -0.095 0.000 0.939 192 K CA 0.412 56.663 56.287 -0.060 0.000 0.812 192 K CB 1.719 34.174 32.500 -0.074 0.000 1.301 192 K HN -0.084 nan 8.250 nan 0.000 0.433 193 E N 1.033 121.180 120.200 -0.089 0.000 2.085 193 E HA -0.216 4.114 4.350 -0.032 0.000 0.194 193 E C 1.747 178.247 176.600 -0.168 0.000 0.994 193 E CA 2.556 58.893 56.400 -0.104 0.000 0.801 193 E CB -1.577 28.074 29.700 -0.081 0.000 0.743 193 E HN 0.886 nan 8.360 nan 0.000 0.453 194 T N 1.148 115.590 114.554 -0.187 0.000 2.545 194 T HA -0.273 4.057 4.350 -0.032 0.000 0.261 194 T C 2.166 176.563 174.700 -0.504 0.000 1.097 194 T CA 2.092 64.011 62.100 -0.301 0.000 1.189 194 T CB -0.624 nan 68.868 nan 0.000 0.863 194 T HN 0.499 nan 8.240 nan 0.000 0.405 195 Q N 0.684 120.205 119.800 -0.465 0.000 2.439 195 Q HA -0.063 4.258 4.340 -0.032 0.000 0.211 195 Q C 2.299 178.047 176.000 -0.420 0.000 0.978 195 Q CA 0.918 56.355 55.803 -0.611 0.000 0.897 195 Q CB -0.158 28.511 28.738 -0.115 0.000 0.956 195 Q HN 0.624 nan 8.270 nan 0.000 0.483 196 K N 1.684 121.902 120.400 -0.304 0.000 2.044 196 K HA -0.223 4.077 4.320 -0.032 0.000 0.210 196 K C 1.981 178.450 176.600 -0.218 0.000 1.049 196 K CA 1.907 58.075 56.287 -0.199 0.000 0.927 196 K CB -0.144 32.270 32.500 -0.144 0.000 0.713 196 K HN 0.253 nan 8.250 nan 0.000 0.443 197 K N -0.073 120.115 120.400 -0.353 0.000 2.189 197 K HA -0.217 4.083 4.320 -0.032 0.000 0.207 197 K C 1.608 178.145 176.600 -0.104 0.000 1.046 197 K CA 1.846 57.966 56.287 -0.278 0.000 0.928 197 K CB -0.400 31.866 32.500 -0.390 0.000 0.720 197 K HN 0.255 nan 8.250 nan 0.000 0.458 198 W N 0.756 122.036 121.300 -0.033 0.000 2.494 198 W HA 0.289 4.927 4.660 -0.037 0.000 0.286 198 W C 2.710 179.231 176.519 0.004 0.000 1.218 198 W CA -0.026 57.301 57.345 -0.029 0.000 1.313 198 W CB -1.079 28.369 29.460 -0.021 0.000 1.105 198 W HN 0.257 nan 8.180 nan 0.000 0.561 199 A N 1.361 124.257 122.820 0.126 0.000 1.896 199 A HA -0.302 3.998 4.320 -0.032 0.000 0.220 199 A C 1.854 179.469 177.584 0.051 0.000 1.206 199 A CA 2.663 54.618 52.037 -0.136 0.000 0.647 199 A CB -0.916 17.873 19.000 -0.352 0.000 0.828 199 A HN 0.305 nan 8.150 nan 0.000 0.455 200 E N -0.948 119.289 120.200 0.061 0.000 2.031 200 E HA -0.229 4.102 4.350 -0.032 0.000 0.193 200 E C 2.187 178.862 176.600 0.125 0.000 0.994 200 E CA 1.451 57.905 56.400 0.089 0.000 0.800 200 E CB -0.305 29.424 29.700 0.048 0.000 0.752 200 E HN 0.785 nan 8.360 nan 0.000 0.447 201 Q N -0.325 119.543 119.800 0.114 0.000 2.142 201 Q HA -0.315 4.005 4.340 -0.032 0.000 0.213 201 Q C 1.603 177.665 176.000 0.103 0.000 1.004 201 Q CA 1.935 57.788 55.803 0.083 0.000 0.883 201 Q CB -0.324 28.454 28.738 0.066 0.000 0.939 201 Q HN 0.350 nan 8.270 nan 0.000 0.413 202 Y N 0.303 120.681 120.300 0.131 0.000 1.974 202 Y HA -0.354 4.176 4.550 -0.034 0.000 0.255 202 Y C 2.269 178.280 175.900 0.185 0.000 1.125 202 Y CA 2.124 60.376 58.100 0.253 0.000 1.085 202 Y CB -0.786 37.853 38.460 0.299 0.000 0.957 202 Y HN 0.140 nan 8.280 nan 0.000 0.484 203 L N -0.561 120.886 121.223 0.374 0.000 1.997 203 L HA -0.394 3.927 4.340 -0.032 0.000 0.227 203 L C 2.343 179.254 176.870 0.068 0.000 1.087 203 L CA 1.995 56.946 54.840 0.185 0.000 0.797 203 L CB -0.970 41.188 42.059 0.164 0.000 0.902 203 L HN 0.142 nan 8.230 nan 0.000 0.441 204 K N 0.340 120.782 120.400 0.071 0.000 2.077 204 K HA -0.184 4.117 4.320 -0.032 0.000 0.213 204 K C 1.913 178.511 176.600 -0.002 0.000 1.051 204 K CA 1.766 58.071 56.287 0.029 0.000 0.929 204 K CB -0.744 31.781 32.500 0.041 0.000 0.715 204 K HN 0.273 nan 8.250 nan 0.000 0.451 205 I N 0.015 120.569 120.570 -0.027 0.000 2.248 205 I HA -0.354 3.796 4.170 -0.032 0.000 0.248 205 I C 2.279 178.264 176.117 -0.221 0.000 1.107 205 I CA 1.297 62.523 61.300 -0.124 0.000 1.373 205 I CB -0.196 37.535 38.000 -0.449 0.000 1.055 205 I HN 0.218 nan 8.210 nan 0.000 0.418 206 M N -0.115 119.315 119.600 -0.283 0.000 2.073 206 M HA -0.087 4.374 4.480 -0.032 0.000 0.259 206 M C 2.461 178.682 176.300 -0.132 0.000 1.079 206 M CA 2.080 57.141 55.300 -0.399 0.000 1.131 206 M CB -0.909 31.339 32.600 -0.588 0.000 1.316 206 M HN 0.330 nan 8.290 nan 0.000 0.415 207 G N 0.616 109.371 108.800 -0.077 0.000 2.485 207 G HA2 -0.247 3.694 3.960 -0.032 0.000 0.221 207 G HA3 -0.247 3.694 3.960 -0.032 0.000 0.221 207 G C 1.534 176.402 174.900 -0.054 0.000 1.115 207 G CA 1.174 46.262 45.100 -0.019 0.000 0.751 207 G HN 0.424 nan 8.290 nan 0.000 0.567 208 K N -0.113 120.217 120.400 -0.116 0.000 2.062 208 K HA 0.129 4.430 4.320 -0.032 0.000 0.205 208 K C 2.354 178.778 176.600 -0.294 0.000 1.051 208 K CA 0.758 56.859 56.287 -0.310 0.000 0.941 208 K CB -0.188 32.011 32.500 -0.502 0.000 0.719 208 K HN 0.336 nan 8.250 nan 0.000 0.440 209 I N 1.384 121.937 120.570 -0.029 0.000 2.335 209 I HA -0.279 3.872 4.170 -0.032 0.000 0.251 209 I C 1.950 178.137 176.117 0.117 0.000 1.129 209 I CA 1.137 62.521 61.300 0.141 0.000 1.402 209 I CB -0.378 37.825 38.000 0.338 0.000 1.069 209 I HN 0.098 nan 8.210 nan 0.000 0.424 210 L N 0.122 121.416 121.223 0.118 0.000 2.131 210 L HA -0.192 4.129 4.340 -0.032 0.000 0.210 210 L C 2.018 178.894 176.870 0.010 0.000 1.092 210 L CA 1.114 56.008 54.840 0.091 0.000 0.759 210 L CB -0.635 41.486 42.059 0.103 0.000 0.903 210 L HN 0.297 nan 8.230 nan 0.000 0.435 211 D N -0.403 119.964 120.400 -0.054 0.000 2.129 211 D HA -0.114 4.506 4.640 -0.032 0.000 0.220 211 D C 2.100 178.351 176.300 -0.081 0.000 0.988 211 D CA 0.754 54.705 54.000 -0.082 0.000 0.904 211 D CB -0.520 40.199 40.800 -0.136 0.000 1.018 211 D HN 0.269 nan 8.370 nan 0.000 0.444 212 Q N 0.394 120.107 119.800 -0.146 0.000 1.967 212 Q HA 0.044 4.365 4.340 -0.032 0.000 0.210 212 Q C 0.834 176.825 176.000 -0.015 0.000 1.005 212 Q CA 1.464 57.209 55.803 -0.095 0.000 0.862 212 Q CB -0.101 28.546 28.738 -0.153 0.000 0.939 212 Q HN 0.349 nan 8.270 nan 0.000 0.417 213 G N -1.180 107.635 108.800 0.025 0.000 2.355 213 G HA2 0.109 4.049 3.960 -0.032 0.000 0.296 213 G HA3 0.109 4.049 3.960 -0.032 0.000 0.296 213 G C -0.902 174.068 174.900 0.117 0.000 1.507 213 G CA -0.559 44.578 45.100 0.062 0.000 0.823 213 G HN 0.185 nan 8.290 nan 0.000 0.569 214 E N -0.301 119.959 120.200 0.100 0.000 2.510 214 E HA -0.049 4.281 4.350 -0.032 0.000 0.202 214 E C 0.123 176.806 176.600 0.138 0.000 1.072 214 E CA 0.650 57.127 56.400 0.127 0.000 0.883 214 E CB 0.287 30.034 29.700 0.077 0.000 0.818 214 E HN 0.288 nan 8.360 nan 0.000 0.548 215 D N -0.334 120.144 120.400 0.130 0.000 2.587 215 D HA 0.050 4.671 4.640 -0.032 0.000 0.233 215 D C 0.118 176.512 176.300 0.156 0.000 1.213 215 D CA -0.115 53.952 54.000 0.111 0.000 0.827 215 D CB 0.052 40.899 40.800 0.078 0.000 1.006 215 D HN 0.134 nan 8.370 nan 0.000 0.490 216 F N 1.448 121.403 119.950 0.009 0.000 2.274 216 F HA 0.195 4.702 4.527 -0.032 0.000 0.288 216 F C -1.224 174.558 175.800 -0.031 0.000 1.069 216 F CA -0.118 57.873 58.000 -0.016 0.000 1.343 216 F CB -0.898 38.084 39.000 -0.030 0.000 1.089 216 F HN -0.091 nan 8.300 nan 0.000 0.517 217 P HA -0.221 nan 4.420 nan 0.000 0.208 217 P C 1.657 178.824 177.300 -0.222 0.000 1.189 217 P CA 2.899 65.811 63.100 -0.312 0.000 0.931 217 P CB -0.494 31.177 31.700 -0.048 0.000 0.783 218 A N -0.228 122.546 122.820 -0.077 0.000 1.997 218 A HA -0.278 4.023 4.320 -0.032 0.000 0.221 218 A C 2.362 179.901 177.584 -0.076 0.000 1.172 218 A CA 2.913 54.921 52.037 -0.049 0.000 0.645 218 A CB -1.792 17.206 19.000 -0.003 0.000 0.813 218 A HN 0.422 nan 8.150 nan 0.000 0.454 219 S N -0.521 115.122 115.700 -0.094 0.000 2.336 219 S HA -0.147 4.304 4.470 -0.032 0.000 0.216 219 S C 1.820 176.348 174.600 -0.121 0.000 1.032 219 S CA 1.177 59.334 58.200 -0.072 0.000 0.973 219 S CB -0.594 62.594 63.200 -0.020 0.000 0.888 219 S HN 0.654 nan 8.310 nan 0.000 0.455 220 E N 0.692 120.742 120.200 -0.251 0.000 2.401 220 E HA -0.031 4.300 4.350 -0.032 0.000 0.199 220 E C 1.859 178.331 176.600 -0.213 0.000 1.023 220 E CA 0.784 57.016 56.400 -0.281 0.000 0.859 220 E CB -0.313 29.021 29.700 -0.610 0.000 0.780 220 E HN 0.643 nan 8.360 nan 0.000 0.523 221 M N -0.771 118.718 119.600 -0.186 0.000 2.388 221 M HA -0.039 4.421 4.480 -0.032 0.000 0.265 221 M C 1.955 178.205 176.300 -0.083 0.000 1.088 221 M CA 1.030 56.256 55.300 -0.124 0.000 1.134 221 M CB 0.308 32.848 32.600 -0.100 0.000 1.384 221 M HN 0.037 nan 8.290 nan 0.000 0.447 222 T N 0.039 114.549 114.554 -0.073 0.000 2.904 222 T HA -0.080 4.250 4.350 -0.032 0.000 0.267 222 T C 1.748 176.421 174.700 -0.044 0.000 1.059 222 T CA 0.961 63.032 62.100 -0.048 0.000 1.137 222 T CB -0.171 68.676 68.868 -0.035 0.000 0.879 222 T HN 0.367 nan 8.240 nan 0.000 0.467 223 R N 0.981 121.449 120.500 -0.053 0.000 2.082 223 R HA -0.045 4.276 4.340 -0.032 0.000 0.234 223 R C 2.252 178.529 176.300 -0.039 0.000 1.136 223 R CA 1.661 57.737 56.100 -0.040 0.000 0.935 223 R CB -0.426 29.850 30.300 -0.041 0.000 0.842 223 R HN 0.367 nan 8.270 nan 0.000 0.430 224 I N 0.899 121.437 120.570 -0.054 0.000 2.614 224 I HA -0.145 4.006 4.170 -0.032 0.000 0.258 224 I C 2.563 178.654 176.117 -0.043 0.000 1.189 224 I CA 0.801 62.071 61.300 -0.048 0.000 1.462 224 I CB -0.518 37.444 38.000 -0.062 0.000 1.092 224 I HN 0.324 nan 8.210 nan 0.000 0.442 225 A N 1.655 124.448 122.820 -0.044 0.000 1.892 225 A HA -0.220 4.081 4.320 -0.032 0.000 0.218 225 A C 2.476 180.044 177.584 -0.028 0.000 1.188 225 A CA 1.504 53.520 52.037 -0.036 0.000 0.631 225 A CB -0.460 18.520 19.000 -0.034 0.000 0.822 225 A HN 0.293 nan 8.150 nan 0.000 0.447 226 R N -0.483 120.003 120.500 -0.025 0.000 2.088 226 R HA -0.107 4.214 4.340 -0.032 0.000 0.232 226 R C 2.211 178.500 176.300 -0.017 0.000 1.136 226 R CA 1.564 57.653 56.100 -0.018 0.000 0.926 226 R CB -1.251 29.040 30.300 -0.015 0.000 0.837 226 R HN 0.575 nan 8.270 nan 0.000 0.429 227 L N 0.857 122.070 121.223 -0.018 0.000 2.021 227 L HA -0.242 4.079 4.340 -0.032 0.000 0.215 227 L C 2.629 179.490 176.870 -0.015 0.000 1.074 227 L CA 1.443 56.274 54.840 -0.015 0.000 0.760 227 L CB -0.608 41.441 42.059 -0.016 0.000 0.889 227 L HN 0.188 nan 8.230 nan 0.000 0.433 228 I N -0.648 119.909 120.570 -0.020 0.000 2.264 228 I HA -0.259 3.891 4.170 -0.032 0.000 0.248 228 I C 2.607 178.714 176.117 -0.016 0.000 1.111 228 I CA 1.023 62.311 61.300 -0.020 0.000 1.382 228 I CB -0.465 37.519 38.000 -0.027 0.000 1.060 228 I HN 0.347 nan 8.210 nan 0.000 0.418 229 E N 1.344 121.534 120.200 -0.015 0.000 2.005 229 E HA -0.200 4.131 4.350 -0.032 0.000 0.198 229 E C 2.029 178.624 176.600 -0.009 0.000 1.010 229 E CA 1.128 57.521 56.400 -0.012 0.000 0.825 229 E CB -0.650 29.043 29.700 -0.012 0.000 0.769 229 E HN 0.300 nan 8.360 nan 0.000 0.456 230 K N 0.594 120.989 120.400 -0.008 0.000 2.189 230 K HA -0.221 4.080 4.320 -0.032 0.000 0.207 230 K C 0.964 177.561 176.600 -0.004 0.000 1.046 230 K CA 1.173 57.457 56.287 -0.006 0.000 0.928 230 K CB -0.680 31.817 32.500 -0.005 0.000 0.720 230 K HN 0.238 nan 8.250 nan 0.000 0.458 231 N N 0.472 119.169 118.700 -0.006 0.000 2.713 231 N HA -0.187 4.533 4.740 -0.032 0.000 0.251 231 N C -1.045 174.464 175.510 -0.001 0.000 1.117 231 N CA 1.015 54.063 53.050 -0.004 0.000 0.770 231 N CB -1.020 37.465 38.487 -0.003 0.000 1.137 231 N HN 0.279 nan 8.380 nan 0.000 0.566 232 K N 0.567 120.966 120.400 -0.001 0.000 2.243 232 K HA 0.147 4.448 4.320 -0.032 0.000 0.232 232 K C 0.282 176.882 176.600 0.001 0.000 1.237 232 K CA 0.428 56.715 56.287 0.001 0.000 1.161 232 K CB -0.538 31.962 32.500 0.000 0.000 1.505 232 K HN 0.485 nan 8.250 nan 0.000 0.271 233 M N -2.763 116.839 119.600 0.002 0.000 2.918 233 M HA 0.184 4.644 4.480 -0.032 0.000 0.272 233 M C -0.557 175.745 176.300 0.004 0.000 1.082 233 M CA -0.988 54.313 55.300 0.003 0.000 0.799 233 M CB 1.059 33.659 32.600 0.001 0.000 1.659 233 M HN 0.092 nan 8.290 nan 0.000 0.533 234 S N -0.295 115.409 115.700 0.006 0.000 2.602 234 S HA 0.287 4.737 4.470 -0.032 0.000 0.257 234 S C 0.102 174.706 174.600 0.007 0.000 1.250 234 S CA 0.564 58.769 58.200 0.008 0.000 0.986 234 S CB 0.339 63.545 63.200 0.010 0.000 1.040 234 S HN 0.764 nan 8.310 nan 0.000 0.562 235 D N 0.314 120.719 120.400 0.009 0.000 2.216 235 D HA 0.151 4.772 4.640 -0.032 0.000 0.208 235 D C 2.151 178.456 176.300 0.008 0.000 0.960 235 D CA 1.154 55.158 54.000 0.007 0.000 0.861 235 D CB -1.087 39.719 40.800 0.010 0.000 0.985 235 D HN 0.680 nan 8.370 nan 0.000 0.493 236 G N 1.355 110.163 108.800 0.012 0.000 2.440 236 G HA2 -0.283 3.657 3.960 -0.032 0.000 0.218 236 G HA3 -0.283 3.657 3.960 -0.032 0.000 0.218 236 G C 1.606 176.517 174.900 0.018 0.000 1.154 236 G CA 0.743 45.854 45.100 0.018 0.000 0.767 236 G HN 0.264 nan 8.290 nan 0.000 0.552 237 K N 0.298 120.706 120.400 0.013 0.000 2.103 237 K HA 0.020 4.320 4.320 -0.032 0.000 0.204 237 K C 2.370 178.973 176.600 0.004 0.000 1.052 237 K CA 1.082 57.375 56.287 0.011 0.000 0.945 237 K CB -0.085 32.420 32.500 0.008 0.000 0.722 237 K HN 0.314 nan 8.250 nan 0.000 0.443 238 K N 1.596 121.996 120.400 -0.000 0.000 1.985 238 K HA -0.235 4.066 4.320 -0.032 0.000 0.210 238 K C 2.058 178.647 176.600 -0.018 0.000 1.047 238 K CA 1.699 57.980 56.287 -0.010 0.000 0.932 238 K CB -0.041 32.452 32.500 -0.011 0.000 0.716 238 K HN -0.137 nan 8.250 nan 0.000 0.439 239 E N 1.390 121.582 120.200 -0.014 0.000 2.108 239 E HA -0.235 4.096 4.350 -0.032 0.000 0.203 239 E C 1.584 178.167 176.600 -0.029 0.000 1.022 239 E CA 2.191 58.576 56.400 -0.025 0.000 0.823 239 E CB -0.247 29.449 29.700 -0.006 0.000 0.744 239 E HN 0.486 nan 8.360 nan 0.000 0.456 240 E N -0.426 119.777 120.200 0.005 0.000 2.331 240 E HA -0.174 4.156 4.350 -0.032 0.000 0.199 240 E C 2.053 178.644 176.600 -0.015 0.000 1.008 240 E CA 0.830 57.245 56.400 0.026 0.000 0.843 240 E CB -0.093 29.636 29.700 0.048 0.000 0.761 240 E HN 0.340 nan 8.360 nan 0.000 0.507 241 L N -0.090 121.112 121.223 -0.036 0.000 2.194 241 L HA -0.057 4.263 4.340 -0.032 0.000 0.197 241 L C 2.578 179.395 176.870 -0.089 0.000 1.106 241 L CA 0.318 55.125 54.840 -0.055 0.000 0.785 241 L CB -0.633 41.400 42.059 -0.042 0.000 0.960 241 L HN 0.016 nan 8.230 nan 0.000 0.465 242 Q N 1.217 120.968 119.800 -0.083 0.000 2.231 242 Q HA -0.311 4.010 4.340 -0.032 0.000 0.217 242 Q C 1.942 177.851 176.000 -0.152 0.000 1.013 242 Q CA 2.194 57.936 55.803 -0.102 0.000 0.917 242 Q CB -0.205 28.477 28.738 -0.093 0.000 0.968 242 Q HN 0.292 nan 8.270 nan 0.000 0.414 243 K N -1.030 119.253 120.400 -0.196 0.000 1.965 243 K HA -0.123 4.177 4.320 -0.032 0.000 0.214 243 K C 2.267 178.701 176.600 -0.276 0.000 1.046 243 K CA 1.376 57.468 56.287 -0.325 0.000 0.944 243 K CB -0.679 31.548 32.500 -0.456 0.000 0.726 243 K HN 0.161 nan 8.250 nan 0.000 0.441 244 S N 0.895 116.476 115.700 -0.198 0.000 2.413 244 S HA -0.183 4.268 4.470 -0.032 0.000 0.237 244 S C 1.834 176.344 174.600 -0.151 0.000 1.044 244 S CA 1.165 59.272 58.200 -0.154 0.000 1.024 244 S CB -0.242 62.903 63.200 -0.091 0.000 0.829 244 S HN 0.193 nan 8.310 nan 0.000 0.475 245 L N 2.488 123.630 121.223 -0.135 0.000 2.005 245 L HA -0.014 4.307 4.340 -0.032 0.000 0.207 245 L C 1.910 178.711 176.870 -0.116 0.000 1.072 245 L CA 1.886 56.659 54.840 -0.112 0.000 0.744 245 L CB -1.326 40.675 42.059 -0.096 0.000 0.895 245 L HN 0.248 nan 8.230 nan 0.000 0.433 246 N N 0.009 118.623 118.700 -0.143 0.000 2.091 246 N HA -0.245 4.476 4.740 -0.032 0.000 0.193 246 N C 1.959 177.385 175.510 -0.141 0.000 1.021 246 N CA 2.109 55.075 53.050 -0.140 0.000 0.862 246 N CB -0.452 37.925 38.487 -0.185 0.000 1.018 246 N HN 0.421 nan 8.380 nan 0.000 0.429 247 I N 0.474 120.915 120.570 -0.215 0.000 2.252 247 I HA -0.171 3.980 4.170 -0.032 0.000 0.245 247 I C 1.859 177.932 176.117 -0.073 0.000 1.102 247 I CA 0.589 61.702 61.300 -0.311 0.000 1.385 247 I CB -0.105 37.550 38.000 -0.574 0.000 1.064 247 I HN 0.044 nan 8.210 nan 0.000 0.414 248 L N 0.410 121.617 121.223 -0.027 0.000 2.450 248 L HA -0.176 4.144 4.340 -0.032 0.000 0.224 248 L C 2.460 179.427 176.870 0.161 0.000 1.149 248 L CA 1.503 56.401 54.840 0.098 0.000 0.816 248 L CB -0.523 41.493 42.059 -0.071 0.000 0.932 248 L HN 0.418 nan 8.230 nan 0.000 0.449 249 T N -4.229 110.364 114.554 0.065 0.000 3.081 249 T HA 0.120 4.450 4.350 -0.032 0.000 0.250 249 T C 1.714 176.440 174.700 0.044 0.000 1.100 249 T CA 0.526 62.654 62.100 0.047 0.000 1.038 249 T CB 0.171 69.039 68.868 -0.001 0.000 0.962 249 T HN 0.228 nan 8.240 nan 0.000 0.516 250 A N 0.357 123.187 122.820 0.017 0.000 2.119 250 A HA 0.292 4.593 4.320 -0.032 0.000 0.217 250 A C 1.506 178.961 177.584 -0.214 0.000 1.153 250 A CA 0.539 52.510 52.037 -0.111 0.000 0.692 250 A CB -0.806 18.110 19.000 -0.141 0.000 0.799 250 A HN 0.597 nan 8.150 nan 0.000 0.458 251 F N -1.082 118.918 119.950 0.084 0.000 2.746 251 F HA 0.202 4.709 4.527 -0.033 0.000 0.297 251 F C 0.948 176.793 175.800 0.075 0.000 1.113 251 F CA -0.208 57.858 58.000 0.109 0.000 1.367 251 F CB 0.031 39.094 39.000 0.106 0.000 1.111 251 F HN 0.048 nan 8.300 nan 0.000 0.590 252 Q N 2.336 122.245 119.800 0.182 0.000 2.256 252 Q HA -0.025 4.296 4.340 -0.032 0.000 0.281 252 Q C -0.355 175.694 176.000 0.082 0.000 1.162 252 Q CA 0.135 56.001 55.803 0.105 0.000 0.943 252 Q CB -0.063 28.710 28.738 0.058 0.000 1.195 252 Q HN -0.000 nan 8.270 nan 0.000 0.403 253 K N 3.485 123.936 120.400 0.085 0.000 2.258 253 K HA -0.144 4.157 4.320 -0.032 0.000 0.266 253 K C 0.778 177.403 176.600 0.042 0.000 1.204 253 K CA 0.123 56.449 56.287 0.065 0.000 1.206 253 K CB 0.049 32.585 32.500 0.059 0.000 0.854 253 K HN 0.392 nan 8.250 nan 0.000 0.453 254 K N 2.373 122.794 120.400 0.036 0.000 2.001 254 K HA -0.152 4.149 4.320 -0.032 0.000 0.223 254 K C 0.982 177.594 176.600 0.019 0.000 1.055 254 K CA 2.082 58.383 56.287 0.023 0.000 0.965 254 K CB -0.602 31.910 32.500 0.019 0.000 0.730 254 K HN 0.675 nan 8.250 nan 0.000 0.449 255 G N -1.864 106.947 108.800 0.019 0.000 2.583 255 G HA2 0.636 4.576 3.960 -0.032 0.000 0.280 255 G HA3 0.636 4.576 3.960 -0.032 0.000 0.280 255 G C -1.050 173.861 174.900 0.018 0.000 1.376 255 G CA -0.229 44.880 45.100 0.015 0.000 1.043 255 G HN 0.634 nan 8.290 nan 0.000 0.538 256 A N 0.000 122.828 122.820 0.014 0.000 2.254 256 A HA 0.000 4.301 4.320 -0.032 0.000 0.244 256 A CA 0.000 52.046 52.037 0.015 0.000 0.836 256 A CB 0.000 19.009 19.000 0.015 0.000 0.831 256 A HN 0.000 nan 8.150 nan 0.000 0.486