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 2zqq_1_E DATA FIRST_RESID 74 DATA SEQUENCE EDELRVRHLE EENRGIVVLG INRAYGKNSL SKNLIKMLSK AVDALKSDKK DATA SEQUENCE VRTIIIRSEV PGIFCAGADL KERAKMSSSE VGPFVSKIRA VINDIANLPV DATA SEQUENCE PTIAAIDGLA LGGGLELALA CDIRVAASSA KMGLVETKLA IIPGGGGTQR DATA SEQUENCE LPRAIGMSLA KELIFSARVL DGKEAKAVGL ISHVLEQNQE GDAAYRKALD DATA SEQUENCE LAREFLPQGP VAMRVAKLAI NQGMEVDLVT GLAIEEACYA QTIPTKDRLE DATA SEQUENCE GLLAFKEKRP PRYKGE 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 74 E HA 0.000 nan 4.350 nan 0.000 0.291 74 E C 0.000 176.616 176.600 0.026 0.000 1.382 74 E CA 0.000 56.419 56.400 0.032 0.000 0.976 74 E CB 0.000 29.724 29.700 0.040 0.000 0.812 75 D N 0.871 121.289 120.400 0.030 0.000 2.462 75 D HA 0.168 4.808 4.640 -0.000 0.000 0.221 75 D C 0.509 176.819 176.300 0.016 0.000 1.173 75 D CA 0.191 54.203 54.000 0.021 0.000 0.831 75 D CB 0.382 41.194 40.800 0.020 0.000 1.001 75 D HN 0.228 nan 8.370 nan 0.000 0.499 76 E N -0.306 119.907 120.200 0.022 0.000 2.338 76 E HA -0.003 4.347 4.350 -0.000 0.000 0.197 76 E C 0.500 177.084 176.600 -0.027 0.000 1.007 76 E CA 0.466 56.867 56.400 0.003 0.000 0.849 76 E CB 0.949 30.658 29.700 0.015 0.000 0.774 76 E HN 0.214 nan 8.360 nan 0.000 0.506 77 L N 1.252 122.465 121.223 -0.016 0.000 2.404 77 L HA 0.388 4.728 4.340 -0.000 0.000 0.272 77 L C -1.203 175.659 176.870 -0.013 0.000 0.980 77 L CA -0.470 54.354 54.840 -0.026 0.000 0.836 77 L CB 1.406 43.453 42.059 -0.020 0.000 1.238 77 L HN -0.121 nan 8.230 nan 0.000 0.408 78 R N 3.664 124.152 120.500 -0.020 0.000 2.393 78 R HA 0.571 4.911 4.340 -0.000 0.000 0.310 78 R C -0.983 175.317 176.300 -0.001 0.000 0.968 78 R CA -0.650 55.446 56.100 -0.007 0.000 0.867 78 R CB 2.402 32.693 30.300 -0.015 0.000 1.124 78 R HN 0.344 nan 8.270 nan 0.000 0.450 79 V N 4.701 124.628 119.914 0.023 0.000 2.293 79 V HA 0.338 4.458 4.120 -0.000 0.000 0.275 79 V C -0.048 176.085 176.094 0.066 0.000 1.021 79 V CA -0.696 61.622 62.300 0.031 0.000 0.815 79 V CB 0.993 32.853 31.823 0.061 0.000 1.025 79 V HN 0.651 nan 8.190 nan 0.000 0.448 80 R N 3.675 124.192 120.500 0.027 0.000 2.265 80 R HA 0.459 4.799 4.340 -0.000 0.000 0.328 80 R C -0.439 175.880 176.300 0.031 0.000 0.969 80 R CA -0.549 55.588 56.100 0.062 0.000 0.832 80 R CB 1.038 31.365 30.300 0.045 0.000 1.139 80 R HN 0.679 nan 8.270 nan 0.000 0.457 81 H N 4.547 123.636 119.070 0.031 0.000 2.846 81 H HA 0.135 4.691 4.556 -0.000 0.000 0.278 81 H C 0.439 175.788 175.328 0.034 0.000 1.117 81 H CA -0.207 55.861 56.048 0.033 0.000 1.406 81 H CB 0.817 30.594 29.762 0.026 0.000 1.445 81 H HN 0.279 nan 8.280 nan 0.000 0.469 82 L N 2.828 124.111 121.223 0.100 0.000 2.476 82 L HA 0.102 4.442 4.340 -0.000 0.000 0.264 82 L C 0.804 177.720 176.870 0.077 0.000 1.224 82 L CA 0.374 55.261 54.840 0.079 0.000 0.821 82 L CB 0.508 42.601 42.059 0.057 0.000 1.101 82 L HN 0.598 nan 8.230 nan 0.000 0.488 83 E N -0.134 120.100 120.200 0.057 0.000 2.428 83 E HA 0.380 4.730 4.350 -0.000 0.000 0.259 83 E C -0.639 175.980 176.600 0.032 0.000 0.930 83 E CA -0.879 55.548 56.400 0.046 0.000 0.823 83 E CB 1.356 31.081 29.700 0.041 0.000 1.403 83 E HN 0.485 nan 8.360 nan 0.000 0.415 84 E N 0.790 121.006 120.200 0.026 0.000 3.148 84 E HA -0.246 4.104 4.350 -0.000 0.000 0.342 84 E C 0.931 177.540 176.600 0.016 0.000 1.461 84 E CA 1.545 57.956 56.400 0.018 0.000 1.588 84 E CB -1.119 28.590 29.700 0.015 0.000 1.798 84 E HN 0.867 nan 8.360 nan 0.000 0.512 85 E N 2.522 122.728 120.200 0.009 0.000 2.485 85 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 85 E C 0.567 177.168 176.600 0.003 0.000 1.098 85 E CA 0.832 57.234 56.400 0.004 0.000 0.878 85 E CB -0.710 28.988 29.700 -0.004 0.000 0.939 85 E HN 0.483 nan 8.360 nan 0.000 0.503 86 N N 0.736 119.442 118.700 0.011 0.000 2.159 86 N HA 0.061 4.801 4.740 -0.000 0.000 0.217 86 N C -0.419 175.108 175.510 0.029 0.000 1.223 86 N CA -0.479 52.578 53.050 0.011 0.000 0.896 86 N CB 0.656 39.149 38.487 0.010 0.000 1.064 86 N HN 0.135 nan 8.380 nan 0.000 0.518 87 R N 0.405 120.926 120.500 0.036 0.000 2.522 87 R HA 0.297 4.637 4.340 -0.000 0.000 0.284 87 R C 0.794 177.127 176.300 0.055 0.000 1.032 87 R CA 0.917 57.048 56.100 0.051 0.000 1.049 87 R CB 0.254 30.582 30.300 0.047 0.000 0.956 87 R HN 0.050 nan 8.270 nan 0.000 0.422 88 G N 2.721 111.562 108.800 0.069 0.000 2.278 88 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.210 88 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.210 88 G C 0.130 175.060 174.900 0.050 0.000 1.000 88 G CA -0.234 44.906 45.100 0.067 0.000 0.635 88 G HN 0.560 nan 8.290 nan 0.000 0.495 89 I N 1.943 122.535 120.570 0.036 0.000 2.371 89 I HA 0.498 4.668 4.170 -0.000 0.000 0.290 89 I C 0.167 176.273 176.117 -0.019 0.000 1.028 89 I CA -0.733 60.577 61.300 0.016 0.000 1.345 89 I CB 1.622 39.627 38.000 0.009 0.000 1.407 89 I HN -0.071 nan 8.210 nan 0.000 0.501 90 V N 7.397 127.276 119.914 -0.058 0.000 2.555 90 V HA 0.427 4.547 4.120 -0.000 0.000 0.302 90 V C -0.175 175.883 176.094 -0.060 0.000 1.038 90 V CA -0.661 61.545 62.300 -0.157 0.000 0.887 90 V CB 2.283 33.913 31.823 -0.321 0.000 0.991 90 V HN 0.370 nan 8.190 nan 0.000 0.434 91 V N 5.876 125.766 119.914 -0.040 0.000 2.448 91 V HA 0.488 4.608 4.120 -0.000 0.000 0.295 91 V C -0.366 175.728 176.094 -0.001 0.000 1.025 91 V CA -0.535 61.784 62.300 0.032 0.000 0.859 91 V CB 1.710 33.596 31.823 0.105 0.000 0.988 91 V HN 0.616 nan 8.190 nan 0.000 0.431 92 L N 4.639 125.867 121.223 0.009 0.000 2.276 92 L HA 0.716 5.056 4.340 -0.000 0.000 0.286 92 L C 0.667 177.523 176.870 -0.023 0.000 1.024 92 L CA -0.191 54.643 54.840 -0.010 0.000 0.826 92 L CB 1.453 43.507 42.059 -0.007 0.000 1.211 92 L HN 0.792 nan 8.230 nan 0.000 0.422 93 G N 4.726 113.499 108.800 -0.045 0.000 2.422 93 G HA2 0.597 4.557 3.960 -0.000 0.000 0.317 93 G HA3 0.597 4.557 3.960 -0.000 0.000 0.317 93 G C -0.356 174.488 174.900 -0.094 0.000 1.210 93 G CA -0.522 44.531 45.100 -0.078 0.000 0.930 93 G HN 0.451 nan 8.290 nan 0.000 0.468 94 I N 1.614 122.101 120.570 -0.139 0.000 2.496 94 I HA 0.112 4.282 4.170 -0.000 0.000 0.285 94 I C 0.557 176.596 176.117 -0.130 0.000 1.080 94 I CA 0.098 61.305 61.300 -0.155 0.000 1.404 94 I CB 1.154 39.008 38.000 -0.243 0.000 1.403 94 I HN 0.532 nan 8.210 nan 0.000 0.539 95 N N 6.238 124.875 118.700 -0.105 0.000 2.733 95 N HA 0.309 5.049 4.740 -0.000 0.000 0.271 95 N C -0.762 174.695 175.510 -0.088 0.000 1.720 95 N CA -0.431 52.570 53.050 -0.082 0.000 0.803 95 N CB 0.373 38.832 38.487 -0.047 0.000 1.208 95 N HN 0.536 nan 8.380 nan 0.000 0.498 96 R N 1.131 121.532 120.500 -0.166 0.000 2.748 96 R HA 0.299 4.639 4.340 -0.000 0.000 0.283 96 R C 0.805 176.895 176.300 -0.351 0.000 1.507 96 R CA -0.171 55.731 56.100 -0.330 0.000 1.666 96 R CB 0.922 30.954 30.300 -0.447 0.000 1.237 96 R HN 0.283 nan 8.270 nan 0.000 0.633 97 A N 1.189 123.916 122.820 -0.154 0.000 1.917 97 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 97 A C 1.800 179.342 177.584 -0.070 0.000 1.182 97 A CA 1.494 53.483 52.037 -0.080 0.000 0.633 97 A CB -0.560 18.442 19.000 0.004 0.000 0.819 97 A HN 0.755 nan 8.150 nan 0.000 0.448 98 Y N -1.281 119.011 120.300 -0.013 0.000 2.333 98 Y HA 0.179 4.729 4.550 0.000 0.000 0.290 98 Y C 1.664 177.559 175.900 -0.008 0.000 1.144 98 Y CA 0.734 58.828 58.100 -0.009 0.000 1.228 98 Y CB -0.857 37.597 38.460 -0.010 0.000 0.985 98 Y HN 0.095 nan 8.280 nan 0.000 0.542 99 G N 0.127 108.629 108.800 -0.497 0.000 3.690 99 G HA2 0.178 4.138 3.960 -0.000 0.000 0.283 99 G HA3 0.178 4.138 3.960 -0.000 0.000 0.283 99 G C 0.176 174.961 174.900 -0.193 0.000 1.057 99 G CA -0.574 44.355 45.100 -0.285 0.000 0.821 99 G HN 0.266 nan 8.290 nan 0.000 0.526 100 K N 0.490 120.798 120.400 -0.154 0.000 3.012 100 K HA -0.232 4.088 4.320 -0.000 0.000 0.259 100 K C 0.372 176.897 176.600 -0.124 0.000 0.989 100 K CA 0.463 56.691 56.287 -0.100 0.000 0.728 100 K CB -0.972 31.500 32.500 -0.047 0.000 1.260 100 K HN 0.372 nan 8.250 nan 0.000 0.480 101 N N -1.043 117.542 118.700 -0.191 0.000 2.708 101 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 101 N C -0.139 175.280 175.510 -0.152 0.000 1.097 101 N CA 1.530 54.464 53.050 -0.194 0.000 0.710 101 N CB -1.283 37.086 38.487 -0.197 0.000 1.032 101 N HN 0.695 nan 8.380 nan 0.000 0.551 102 S N -0.859 114.762 115.700 -0.131 0.000 2.584 102 S HA 0.311 4.781 4.470 -0.000 0.000 0.270 102 S C 0.767 175.341 174.600 -0.043 0.000 1.346 102 S CA -0.672 57.488 58.200 -0.065 0.000 1.018 102 S CB 1.068 64.243 63.200 -0.041 0.000 0.899 102 S HN 0.294 nan 8.310 nan 0.000 0.542 103 L N 3.145 124.375 121.223 0.011 0.000 2.395 103 L HA 0.201 4.541 4.340 -0.000 0.000 0.268 103 L C 1.005 177.971 176.870 0.160 0.000 1.223 103 L CA -0.479 54.392 54.840 0.051 0.000 1.093 103 L CB -0.786 41.295 42.059 0.038 0.000 1.349 103 L HN 0.860 nan 8.230 nan 0.000 0.427 104 S N 0.540 116.302 115.700 0.104 0.000 2.655 104 S HA 0.259 4.729 4.470 -0.000 0.000 0.265 104 S C 1.100 175.807 174.600 0.178 0.000 1.240 104 S CA -0.780 57.488 58.200 0.114 0.000 0.986 104 S CB 1.393 64.621 63.200 0.046 0.000 0.985 104 S HN 0.457 nan 8.310 nan 0.000 0.562 105 K N 0.492 120.958 120.400 0.109 0.000 2.103 105 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 105 K C 1.883 178.551 176.600 0.114 0.000 1.048 105 K CA 1.739 58.116 56.287 0.151 0.000 0.930 105 K CB -0.424 32.083 32.500 0.013 0.000 0.716 105 K HN 0.652 nan 8.250 nan 0.000 0.444 106 N N 0.845 119.588 118.700 0.072 0.000 2.250 106 N HA -0.113 4.627 4.740 -0.000 0.000 0.181 106 N C 1.591 177.130 175.510 0.048 0.000 1.017 106 N CA 0.459 53.542 53.050 0.056 0.000 0.866 106 N CB -0.001 38.517 38.487 0.051 0.000 0.985 106 N HN -0.004 nan 8.380 nan 0.000 0.429 107 L N 0.602 121.851 121.223 0.044 0.000 2.093 107 L HA 0.110 4.450 4.340 -0.000 0.000 0.208 107 L C 1.729 178.611 176.870 0.020 0.000 1.085 107 L CA 1.389 56.239 54.840 0.016 0.000 0.755 107 L CB -0.525 41.527 42.059 -0.011 0.000 0.904 107 L HN 0.252 nan 8.230 nan 0.000 0.435 108 I N -0.652 119.947 120.570 0.048 0.000 2.315 108 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 108 I C 2.529 178.664 176.117 0.031 0.000 1.117 108 I CA 1.332 62.653 61.300 0.034 0.000 1.404 108 I CB -0.401 37.633 38.000 0.055 0.000 1.071 108 I HN 0.275 nan 8.210 nan 0.000 0.419 109 K N 1.061 121.490 120.400 0.048 0.000 2.026 109 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 109 K C 2.239 178.854 176.600 0.025 0.000 1.048 109 K CA 1.512 57.821 56.287 0.038 0.000 0.929 109 K CB -0.017 32.510 32.500 0.045 0.000 0.713 109 K HN 0.197 nan 8.250 nan 0.000 0.439 110 M N 0.603 120.216 119.600 0.022 0.000 2.200 110 M HA -0.144 4.336 4.480 -0.000 0.000 0.265 110 M C 2.170 178.475 176.300 0.009 0.000 1.066 110 M CA 0.814 56.123 55.300 0.015 0.000 1.127 110 M CB -0.175 32.432 32.600 0.013 0.000 1.379 110 M HN 0.237 nan 8.290 nan 0.000 0.420 111 L N -0.325 120.900 121.223 0.002 0.000 2.017 111 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 111 L C 2.505 179.375 176.870 0.001 0.000 1.073 111 L CA 2.008 56.845 54.840 -0.005 0.000 0.745 111 L CB -0.975 41.075 42.059 -0.015 0.000 0.894 111 L HN 0.287 nan 8.230 nan 0.000 0.432 112 S N -0.482 115.220 115.700 0.003 0.000 2.370 112 S HA -0.224 4.246 4.470 -0.000 0.000 0.226 112 S C 1.959 176.565 174.600 0.010 0.000 1.033 112 S CA 1.496 59.698 58.200 0.004 0.000 1.011 112 S CB -0.038 63.165 63.200 0.005 0.000 0.852 112 S HN 0.457 nan 8.310 nan 0.000 0.457 113 K N 0.475 120.883 120.400 0.014 0.000 2.155 113 K HA 0.084 4.404 4.320 -0.000 0.000 0.203 113 K C 2.375 178.988 176.600 0.021 0.000 1.052 113 K CA 0.955 57.252 56.287 0.017 0.000 0.948 113 K CB -0.299 32.212 32.500 0.019 0.000 0.728 113 K HN 0.432 nan 8.250 nan 0.000 0.448 114 A N 0.991 123.823 122.820 0.019 0.000 1.898 114 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 114 A C 2.321 179.918 177.584 0.022 0.000 1.181 114 A CA 1.195 53.246 52.037 0.024 0.000 0.620 114 A CB -0.507 18.503 19.000 0.016 0.000 0.819 114 A HN 0.047 nan 8.150 nan 0.000 0.442 115 V N 0.576 120.498 119.914 0.014 0.000 2.358 115 V HA -0.230 3.889 4.120 -0.000 0.000 0.246 115 V C 2.107 178.210 176.094 0.015 0.000 1.047 115 V CA 2.359 64.666 62.300 0.012 0.000 1.035 115 V CB -0.910 30.918 31.823 0.007 0.000 0.658 115 V HN 0.497 nan 8.190 nan 0.000 0.452 116 D N 0.486 120.895 120.400 0.015 0.000 2.144 116 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 116 D C 2.172 178.484 176.300 0.021 0.000 0.984 116 D CA 1.511 55.520 54.000 0.015 0.000 0.834 116 D CB -0.315 40.492 40.800 0.013 0.000 0.955 116 D HN 0.432 nan 8.370 nan 0.000 0.465 117 A N 0.283 123.119 122.820 0.027 0.000 1.873 117 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 117 A C 2.215 179.826 177.584 0.046 0.000 1.186 117 A CA 0.819 52.879 52.037 0.037 0.000 0.616 117 A CB -0.803 18.226 19.000 0.047 0.000 0.823 117 A HN 0.200 nan 8.150 nan 0.000 0.442 118 L N -0.639 120.611 121.223 0.045 0.000 2.131 118 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 118 L C 2.581 179.471 176.870 0.033 0.000 1.092 118 L CA 1.652 56.518 54.840 0.043 0.000 0.759 118 L CB -0.371 41.702 42.059 0.022 0.000 0.903 118 L HN 0.423 nan 8.230 nan 0.000 0.435 119 K N 0.100 120.514 120.400 0.024 0.000 2.209 119 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 119 K C 1.616 178.227 176.600 0.018 0.000 1.048 119 K CA 1.585 57.882 56.287 0.017 0.000 0.940 119 K CB 0.075 32.582 32.500 0.012 0.000 0.729 119 K HN 0.369 nan 8.250 nan 0.000 0.451 120 S N -0.206 115.507 115.700 0.023 0.000 2.574 120 S HA 0.082 4.552 4.470 -0.000 0.000 0.242 120 S C -0.280 174.338 174.600 0.029 0.000 0.982 120 S CA -0.715 57.497 58.200 0.021 0.000 0.977 120 S CB 0.329 63.539 63.200 0.017 0.000 0.814 120 S HN 0.093 nan 8.310 nan 0.000 0.464 121 D N 2.160 122.585 120.400 0.041 0.000 2.347 121 D HA 0.235 4.875 4.640 -0.000 0.000 0.235 121 D C 0.743 177.072 176.300 0.049 0.000 1.149 121 D CA -0.228 53.807 54.000 0.058 0.000 0.850 121 D CB 0.956 41.814 40.800 0.097 0.000 1.061 121 D HN -0.009 nan 8.370 nan 0.000 0.487 122 K N 3.115 123.539 120.400 0.039 0.000 2.147 122 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 122 K C 1.654 178.279 176.600 0.041 0.000 1.049 122 K CA 0.598 56.904 56.287 0.032 0.000 0.936 122 K CB 0.143 32.657 32.500 0.024 0.000 0.722 122 K HN 0.434 nan 8.250 nan 0.000 0.446 123 K N 1.571 122.005 120.400 0.057 0.000 2.217 123 K HA -0.040 4.280 4.320 -0.000 0.000 0.202 123 K C 0.172 176.818 176.600 0.077 0.000 1.051 123 K CA 0.299 56.627 56.287 0.069 0.000 0.952 123 K CB 0.201 32.751 32.500 0.084 0.000 0.736 123 K HN -0.151 nan 8.250 nan 0.000 0.453 124 V N 2.539 122.500 119.914 0.078 0.000 2.599 124 V HA 0.009 4.129 4.120 -0.000 0.000 0.300 124 V C 1.154 177.276 176.094 0.047 0.000 1.034 124 V CA 0.328 62.662 62.300 0.058 0.000 1.115 124 V CB 0.984 32.830 31.823 0.038 0.000 0.934 124 V HN 0.316 nan 8.190 nan 0.000 0.485 125 R N 1.668 122.200 120.500 0.053 0.000 2.394 125 R HA 0.283 4.623 4.340 -0.000 0.000 0.220 125 R C -0.101 176.249 176.300 0.082 0.000 0.887 125 R CA 0.194 56.330 56.100 0.060 0.000 1.034 125 R CB 0.968 31.313 30.300 0.075 0.000 1.179 125 R HN 0.753 nan 8.270 nan 0.000 0.561 126 T N 0.566 115.169 114.554 0.081 0.000 3.087 126 T HA 0.424 4.774 4.350 -0.000 0.000 0.351 126 T C -1.294 173.445 174.700 0.065 0.000 1.520 126 T CA -0.538 61.630 62.100 0.114 0.000 1.111 126 T CB 2.259 71.245 68.868 0.196 0.000 1.353 126 T HN -0.056 nan 8.240 nan 0.000 0.481 127 I N 2.817 123.427 120.570 0.067 0.000 2.465 127 I HA 0.570 4.740 4.170 -0.000 0.000 0.291 127 I C -0.771 175.384 176.117 0.064 0.000 1.014 127 I CA -0.933 60.391 61.300 0.041 0.000 1.093 127 I CB 1.869 39.885 38.000 0.026 0.000 1.267 127 I HN 0.459 nan 8.210 nan 0.000 0.431 128 I N 6.495 127.106 120.570 0.067 0.000 2.433 128 I HA 0.453 4.623 4.170 -0.000 0.000 0.292 128 I C -0.519 175.671 176.117 0.122 0.000 1.001 128 I CA -0.587 60.776 61.300 0.105 0.000 1.119 128 I CB 2.068 40.146 38.000 0.130 0.000 1.289 128 I HN 0.341 nan 8.210 nan 0.000 0.438 129 I N 6.547 127.206 120.570 0.149 0.000 2.339 129 I HA 0.447 4.617 4.170 -0.000 0.000 0.290 129 I C -0.210 176.056 176.117 0.248 0.000 0.994 129 I CA -0.487 60.907 61.300 0.156 0.000 1.191 129 I CB 1.239 39.343 38.000 0.174 0.000 1.343 129 I HN 0.663 nan 8.210 nan 0.000 0.458 130 R N 3.671 124.262 120.500 0.151 0.000 2.810 130 R HA 0.673 5.013 4.340 -0.000 0.000 0.266 130 R C -1.185 175.100 176.300 -0.025 0.000 1.061 130 R CA -0.863 55.343 56.100 0.177 0.000 0.943 130 R CB 1.118 31.507 30.300 0.149 0.000 1.237 130 R HN 0.368 nan 8.270 nan 0.000 0.459 131 S N -1.046 114.647 115.700 -0.011 0.000 2.501 131 S HA 0.339 4.809 4.470 -0.000 0.000 0.301 131 S C -0.498 174.042 174.600 -0.100 0.000 1.096 131 S CA -0.689 57.451 58.200 -0.101 0.000 1.063 131 S CB 1.256 64.414 63.200 -0.070 0.000 1.042 131 S HN 0.668 nan 8.310 nan 0.000 0.494 132 E N 2.255 122.388 120.200 -0.112 0.000 2.451 132 E HA 0.224 4.574 4.350 -0.000 0.000 0.194 132 E C -0.918 175.638 176.600 -0.073 0.000 1.027 132 E CA -0.025 56.309 56.400 -0.110 0.000 0.914 132 E CB 0.917 30.553 29.700 -0.107 0.000 1.054 132 E HN 0.352 nan 8.360 nan 0.000 0.461 133 V N 2.806 122.683 119.914 -0.061 0.000 2.350 133 V HA 0.243 4.363 4.120 -0.000 0.000 0.285 133 V C -2.316 173.766 176.094 -0.019 0.000 1.014 133 V CA -2.266 60.009 62.300 -0.041 0.000 0.831 133 V CB 1.252 33.044 31.823 -0.052 0.000 1.000 133 V HN 0.024 nan 8.190 nan 0.000 0.433 134 P HA 0.156 nan 4.420 nan 0.000 0.265 134 P C 1.096 178.404 177.300 0.014 0.000 1.187 134 P CA 1.306 64.409 63.100 0.004 0.000 0.766 134 P CB 0.588 32.290 31.700 0.003 0.000 0.820 135 G N 1.945 110.761 108.800 0.026 0.000 2.196 135 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.268 135 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.268 135 G C 0.094 175.019 174.900 0.042 0.000 0.975 135 G CA 0.045 45.163 45.100 0.032 0.000 0.648 135 G HN 0.521 nan 8.290 nan 0.000 0.538 136 I N -0.933 119.665 120.570 0.046 0.000 2.512 136 I HA 0.442 4.612 4.170 -0.000 0.000 0.287 136 I C 0.670 176.839 176.117 0.088 0.000 1.069 136 I CA -1.038 60.295 61.300 0.054 0.000 1.056 136 I CB 1.543 39.546 38.000 0.005 0.000 1.229 136 I HN -0.020 nan 8.210 nan 0.000 0.429 137 F N 5.848 125.788 119.950 -0.016 0.000 2.208 137 F HA 0.362 4.889 4.527 -0.000 0.000 0.282 137 F C 0.557 176.344 175.800 -0.021 0.000 1.071 137 F CA 0.192 58.183 58.000 -0.015 0.000 1.228 137 F CB 0.632 39.630 39.000 -0.005 0.000 1.088 137 F HN 0.456 nan 8.300 nan 0.000 0.512 138 C N 0.839 120.150 119.300 0.019 0.000 3.018 138 C HA 0.617 5.077 4.460 -0.000 0.000 0.413 138 C C 0.740 175.758 174.990 0.046 0.000 1.015 138 C CA -0.456 58.511 59.018 -0.085 0.000 1.233 138 C CB 0.021 27.629 27.740 -0.219 0.000 1.630 138 C HN 0.686 nan 8.230 nan 0.000 0.532 139 A N 3.796 126.619 122.820 0.005 0.000 2.235 139 A HA 0.534 4.854 4.320 -0.000 0.000 0.208 139 A C 1.699 179.300 177.584 0.028 0.000 1.172 139 A CA 1.820 53.871 52.037 0.024 0.000 0.786 139 A CB -0.792 18.211 19.000 0.005 0.000 0.804 139 A HN 2.788 nan 8.150 nan 0.000 0.479 140 G N -0.841 107.973 108.800 0.023 0.000 2.603 140 G HA2 0.198 4.158 3.960 -0.000 0.000 0.245 140 G HA3 0.198 4.158 3.960 -0.000 0.000 0.245 140 G C 0.466 175.387 174.900 0.035 0.000 1.195 140 G CA -0.092 45.026 45.100 0.030 0.000 0.953 140 G HN 1.689 nan 8.290 nan 0.000 0.566 141 A N 0.495 123.346 122.820 0.052 0.000 2.440 141 A HA 0.497 4.817 4.320 -0.000 0.000 0.251 141 A C 0.323 177.949 177.584 0.070 0.000 1.089 141 A CA 0.906 52.995 52.037 0.088 0.000 0.779 141 A CB 0.458 19.517 19.000 0.098 0.000 1.022 141 A HN 0.846 nan 8.150 nan 0.000 0.492 142 D N 3.034 123.484 120.400 0.084 0.000 2.416 142 D HA 0.124 4.764 4.640 -0.000 0.000 0.240 142 D C 1.017 177.336 176.300 0.032 0.000 1.250 142 D CA 0.065 54.090 54.000 0.041 0.000 0.967 142 D CB 0.048 40.867 40.800 0.030 0.000 1.059 142 D HN 0.517 nan 8.370 nan 0.000 0.512 143 L N 3.002 124.243 121.223 0.029 0.000 2.261 143 L HA -0.148 4.192 4.340 -0.000 0.000 0.216 143 L C 2.348 179.226 176.870 0.012 0.000 1.114 143 L CA 0.840 55.694 54.840 0.024 0.000 0.777 143 L CB -0.125 41.949 42.059 0.024 0.000 0.910 143 L HN 0.325 nan 8.230 nan 0.000 0.440 144 K N 0.159 120.565 120.400 0.011 0.000 2.217 144 K HA -0.151 4.169 4.320 -0.000 0.000 0.202 144 K C 1.809 178.401 176.600 -0.013 0.000 1.051 144 K CA 1.036 57.327 56.287 0.006 0.000 0.952 144 K CB 0.219 32.731 32.500 0.020 0.000 0.736 144 K HN 0.348 nan 8.250 nan 0.000 0.453 145 E N -0.448 119.734 120.200 -0.029 0.000 2.140 145 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 145 E C 1.906 178.457 176.600 -0.081 0.000 0.973 145 E CA 0.186 56.539 56.400 -0.078 0.000 0.829 145 E CB 0.176 29.792 29.700 -0.140 0.000 0.781 145 E HN 0.037 nan 8.360 nan 0.000 0.466 146 R N 1.267 121.743 120.500 -0.041 0.000 2.127 146 R HA -0.080 4.260 4.340 -0.000 0.000 0.238 146 R C 1.778 178.073 176.300 -0.008 0.000 1.134 146 R CA 1.532 57.626 56.100 -0.010 0.000 0.975 146 R CB -0.458 29.863 30.300 0.035 0.000 0.865 146 R HN 0.131 nan 8.270 nan 0.000 0.447 147 A N 0.101 122.915 122.820 -0.009 0.000 2.016 147 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 147 A C 2.035 179.611 177.584 -0.014 0.000 1.162 147 A CA 1.239 53.273 52.037 -0.006 0.000 0.662 147 A CB -0.408 18.591 19.000 -0.001 0.000 0.812 147 A HN 0.369 nan 8.150 nan 0.000 0.450 148 K N 0.017 120.400 120.400 -0.028 0.000 2.031 148 K HA -0.033 4.287 4.320 -0.000 0.000 0.205 148 K C 1.073 177.651 176.600 -0.037 0.000 1.049 148 K CA 0.894 57.161 56.287 -0.034 0.000 0.939 148 K CB -0.297 32.175 32.500 -0.046 0.000 0.717 148 K HN 0.683 nan 8.250 nan 0.000 0.438 149 M N 1.982 121.551 119.600 -0.052 0.000 2.238 149 M HA 0.128 4.608 4.480 -0.000 0.000 0.347 149 M C 0.181 176.470 176.300 -0.018 0.000 1.173 149 M CA -0.423 54.850 55.300 -0.046 0.000 1.147 149 M CB 1.179 33.733 32.600 -0.076 0.000 1.547 149 M HN -0.004 nan 8.290 nan 0.000 0.455 150 S N 2.227 117.920 115.700 -0.011 0.000 2.617 150 S HA 0.186 4.656 4.470 -0.000 0.000 0.259 150 S C 0.877 175.483 174.600 0.010 0.000 1.301 150 S CA -0.179 58.021 58.200 0.000 0.000 0.984 150 S CB 1.030 64.231 63.200 0.001 0.000 0.954 150 S HN 0.798 nan 8.310 nan 0.000 0.572 151 S N 1.412 117.120 115.700 0.014 0.000 2.353 151 S HA -0.149 4.321 4.470 -0.000 0.000 0.222 151 S C 2.307 176.923 174.600 0.026 0.000 1.035 151 S CA 1.713 59.926 58.200 0.021 0.000 1.025 151 S CB -1.011 62.199 63.200 0.018 0.000 0.902 151 S HN 0.993 nan 8.310 nan 0.000 0.440 152 S N 1.426 117.139 115.700 0.022 0.000 2.465 152 S HA -0.122 4.348 4.470 -0.000 0.000 0.241 152 S C 1.315 175.936 174.600 0.034 0.000 1.000 152 S CA 1.131 59.346 58.200 0.025 0.000 0.964 152 S CB -0.436 62.775 63.200 0.018 0.000 0.763 152 S HN 0.631 nan 8.310 nan 0.000 0.512 153 E N 0.421 120.642 120.200 0.035 0.000 2.400 153 E HA 0.122 4.472 4.350 -0.000 0.000 0.195 153 E C 1.837 178.493 176.600 0.093 0.000 1.012 153 E CA 0.374 56.804 56.400 0.050 0.000 0.875 153 E CB -0.015 29.695 29.700 0.018 0.000 0.859 153 E HN 0.380 nan 8.360 nan 0.000 0.498 154 V N 1.293 121.257 119.914 0.084 0.000 2.261 154 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 154 V C 2.374 178.545 176.094 0.129 0.000 1.047 154 V CA 2.179 64.553 62.300 0.122 0.000 1.015 154 V CB -1.058 30.814 31.823 0.082 0.000 0.642 154 V HN 0.410 nan 8.190 nan 0.000 0.446 155 G N 0.652 109.500 108.800 0.080 0.000 2.545 155 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 155 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 155 G C -0.153 174.781 174.900 0.056 0.000 1.218 155 G CA 1.344 46.478 45.100 0.056 0.000 0.787 155 G HN 0.503 nan 8.290 nan 0.000 0.571 156 P HA -0.119 nan 4.420 nan 0.000 0.216 156 P C 1.574 178.926 177.300 0.087 0.000 1.150 156 P CA 0.794 63.935 63.100 0.067 0.000 0.843 156 P CB -0.114 31.632 31.700 0.076 0.000 0.787 157 F N -0.118 119.836 119.950 0.005 0.000 2.163 157 F HA -0.126 4.401 4.527 -0.000 0.000 0.297 157 F C 1.965 177.768 175.800 0.005 0.000 1.094 157 F CA 1.142 59.145 58.000 0.005 0.000 1.290 157 F CB -0.871 38.132 39.000 0.005 0.000 1.017 157 F HN -0.315 nan 8.300 nan 0.000 0.483 158 V N -0.613 119.210 119.914 -0.151 0.000 2.407 158 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 158 V C 2.467 178.441 176.094 -0.200 0.000 1.055 158 V CA 2.074 64.246 62.300 -0.214 0.000 1.049 158 V CB -0.817 30.983 31.823 -0.039 0.000 0.662 158 V HN 0.341 nan 8.190 nan 0.000 0.455 159 S N -0.642 114.986 115.700 -0.120 0.000 2.402 159 S HA -0.176 4.294 4.470 -0.000 0.000 0.229 159 S C 1.985 176.514 174.600 -0.118 0.000 1.021 159 S CA 1.424 59.571 58.200 -0.088 0.000 0.974 159 S CB -0.205 62.971 63.200 -0.040 0.000 0.800 159 S HN 0.501 nan 8.310 nan 0.000 0.484 160 K N 2.089 122.388 120.400 -0.168 0.000 2.002 160 K HA 0.063 4.383 4.320 -0.000 0.000 0.209 160 K C 1.711 178.189 176.600 -0.202 0.000 1.048 160 K CA 1.382 57.573 56.287 -0.160 0.000 0.930 160 K CB -0.630 31.772 32.500 -0.162 0.000 0.714 160 K HN 0.319 nan 8.250 nan 0.000 0.438 161 I N 0.355 120.719 120.570 -0.344 0.000 2.208 161 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 161 I C 2.655 178.681 176.117 -0.151 0.000 1.097 161 I CA 1.379 62.514 61.300 -0.274 0.000 1.363 161 I CB -0.296 37.487 38.000 -0.361 0.000 1.051 161 I HN 0.254 nan 8.210 nan 0.000 0.413 162 R N 1.224 121.644 120.500 -0.134 0.000 2.081 162 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 162 R C 2.357 178.620 176.300 -0.061 0.000 1.131 162 R CA 1.617 57.669 56.100 -0.080 0.000 0.960 162 R CB -0.210 30.050 30.300 -0.066 0.000 0.856 162 R HN 0.354 nan 8.270 nan 0.000 0.436 163 A N 0.140 122.921 122.820 -0.065 0.000 1.898 163 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 163 A C 2.218 179.779 177.584 -0.038 0.000 1.181 163 A CA 1.436 53.447 52.037 -0.045 0.000 0.620 163 A CB -0.390 18.585 19.000 -0.041 0.000 0.819 163 A HN 0.227 nan 8.150 nan 0.000 0.442 164 V N 0.195 120.080 119.914 -0.049 0.000 2.427 164 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 164 V C 2.365 178.443 176.094 -0.026 0.000 1.051 164 V CA 1.723 64.002 62.300 -0.035 0.000 1.048 164 V CB -0.625 31.174 31.823 -0.041 0.000 0.666 164 V HN 0.554 nan 8.190 nan 0.000 0.456 165 I N 0.629 121.180 120.570 -0.032 0.000 2.286 165 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 165 I C 2.381 178.492 176.117 -0.011 0.000 1.115 165 I CA 1.776 63.066 61.300 -0.016 0.000 1.392 165 I CB -0.422 37.567 38.000 -0.019 0.000 1.065 165 I HN 0.383 nan 8.210 nan 0.000 0.418 166 N N 0.936 119.625 118.700 -0.017 0.000 2.244 166 N HA -0.191 4.549 4.740 -0.000 0.000 0.183 166 N C 1.420 176.925 175.510 -0.008 0.000 1.016 166 N CA 1.266 54.309 53.050 -0.013 0.000 0.866 166 N CB -0.021 38.456 38.487 -0.016 0.000 0.980 166 N HN 0.190 nan 8.380 nan 0.000 0.430 167 D N 0.020 120.414 120.400 -0.009 0.000 2.144 167 D HA -0.079 4.561 4.640 -0.000 0.000 0.199 167 D C 1.890 178.190 176.300 0.000 0.000 0.984 167 D CA 0.685 54.682 54.000 -0.005 0.000 0.834 167 D CB -0.094 40.703 40.800 -0.005 0.000 0.955 167 D HN 0.412 nan 8.370 nan 0.000 0.465 168 I N 1.105 121.677 120.570 0.002 0.000 2.252 168 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 168 I C 2.448 178.572 176.117 0.011 0.000 1.102 168 I CA 0.846 62.153 61.300 0.011 0.000 1.385 168 I CB -0.207 37.803 38.000 0.018 0.000 1.064 168 I HN -0.083 nan 8.210 nan 0.000 0.414 169 A N 0.705 123.529 122.820 0.007 0.000 1.972 169 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 169 A C 1.751 179.335 177.584 0.000 0.000 1.169 169 A CA 1.578 53.617 52.037 0.004 0.000 0.635 169 A CB -0.509 18.491 19.000 -0.001 0.000 0.810 169 A HN 0.426 nan 8.150 nan 0.000 0.446 170 N N 0.017 118.717 118.700 -0.001 0.000 2.313 170 N HA 0.174 4.914 4.740 -0.000 0.000 0.207 170 N C -0.268 175.241 175.510 -0.002 0.000 1.141 170 N CA 0.036 53.084 53.050 -0.004 0.000 0.830 170 N CB -0.076 38.408 38.487 -0.005 0.000 1.008 170 N HN 0.440 nan 8.380 nan 0.000 0.481 171 L N 2.335 123.559 121.223 0.002 0.000 2.490 171 L HA 0.059 4.399 4.340 -0.000 0.000 0.274 171 L C -0.651 176.218 176.870 -0.001 0.000 1.201 171 L CA -0.947 53.896 54.840 0.004 0.000 0.869 171 L CB 0.679 42.745 42.059 0.011 0.000 1.123 171 L HN -0.042 nan 8.230 nan 0.000 0.484 172 P HA -0.064 nan 4.420 nan 0.000 0.226 172 P C 0.129 177.419 177.300 -0.017 0.000 1.153 172 P CA 0.744 63.837 63.100 -0.011 0.000 0.777 172 P CB 0.082 31.777 31.700 -0.008 0.000 0.794 173 V N -5.031 114.879 119.914 -0.007 0.000 3.093 173 V HA 0.647 4.767 4.120 -0.000 0.000 0.320 173 V C -2.923 173.168 176.094 -0.005 0.000 1.093 173 V CA -3.377 58.917 62.300 -0.010 0.000 1.016 173 V CB 0.547 32.378 31.823 0.012 0.000 1.096 173 V HN -0.304 nan 8.190 nan 0.000 0.452 174 P HA 0.245 nan 4.420 nan 0.000 0.265 174 P C -0.349 177.008 177.300 0.096 0.000 1.193 174 P CA 0.511 63.614 63.100 0.005 0.000 0.765 174 P CB 0.260 31.914 31.700 -0.077 0.000 0.823 175 T N 1.214 115.823 114.554 0.092 0.000 2.841 175 T HA 0.783 5.133 4.350 -0.000 0.000 0.283 175 T C -0.362 174.408 174.700 0.116 0.000 1.000 175 T CA -0.765 61.392 62.100 0.095 0.000 0.977 175 T CB 0.784 69.689 68.868 0.063 0.000 0.979 175 T HN 0.120 nan 8.240 nan 0.000 0.446 176 I N 1.662 122.299 120.570 0.112 0.000 2.533 176 I HA 0.615 4.785 4.170 -0.000 0.000 0.290 176 I C -0.094 176.081 176.117 0.097 0.000 1.056 176 I CA -1.436 59.924 61.300 0.099 0.000 1.057 176 I CB 2.078 40.126 38.000 0.080 0.000 1.240 176 I HN 0.907 nan 8.210 nan 0.000 0.423 177 A N 4.788 127.651 122.820 0.073 0.000 2.260 177 A HA 0.811 5.131 4.320 -0.000 0.000 0.314 177 A C -0.025 177.574 177.584 0.025 0.000 1.257 177 A CA -0.474 51.609 52.037 0.077 0.000 0.871 177 A CB 0.753 19.751 19.000 -0.004 0.000 1.166 177 A HN 0.809 nan 8.150 nan 0.000 0.522 178 A N 3.833 126.728 122.820 0.125 0.000 2.341 178 A HA 0.595 4.915 4.320 -0.000 0.000 0.326 178 A C -0.256 177.368 177.584 0.066 0.000 1.402 178 A CA -0.307 51.796 52.037 0.111 0.000 0.957 178 A CB -0.357 18.789 19.000 0.243 0.000 1.151 178 A HN 0.741 nan 8.150 nan 0.000 0.533 179 I N 2.657 123.147 120.570 -0.133 0.000 2.269 179 I HA 0.162 4.332 4.170 -0.000 0.000 0.293 179 I C -0.112 175.989 176.117 -0.027 0.000 1.106 179 I CA -0.080 61.079 61.300 -0.235 0.000 1.248 179 I CB 0.890 38.645 38.000 -0.409 0.000 1.444 179 I HN 0.571 nan 8.210 nan 0.000 0.497 180 D N 4.626 125.077 120.400 0.084 0.000 2.395 180 D HA 0.248 4.888 4.640 -0.000 0.000 0.213 180 D C 0.686 177.031 176.300 0.075 0.000 1.110 180 D CA 0.288 54.334 54.000 0.077 0.000 0.835 180 D CB 1.374 42.231 40.800 0.094 0.000 0.965 180 D HN 0.695 nan 8.370 nan 0.000 0.505 181 G N 0.069 108.930 108.800 0.102 0.000 2.815 181 G HA2 0.363 4.323 3.960 -0.000 0.000 0.305 181 G HA3 0.363 4.323 3.960 -0.000 0.000 0.305 181 G C -1.434 173.529 174.900 0.105 0.000 1.277 181 G CA -0.703 44.455 45.100 0.097 0.000 0.795 181 G HN 0.064 nan 8.290 nan 0.000 0.528 182 L N 1.146 122.429 121.223 0.099 0.000 2.513 182 L HA 0.573 4.913 4.340 -0.000 0.000 0.272 182 L C 0.482 177.447 176.870 0.158 0.000 1.187 182 L CA 0.272 55.166 54.840 0.091 0.000 0.895 182 L CB 0.538 42.635 42.059 0.063 0.000 1.147 182 L HN 0.862 nan 8.230 nan 0.000 0.483 183 A N 7.325 130.218 122.820 0.121 0.000 2.545 183 A HA 0.627 4.947 4.320 -0.000 0.000 0.300 183 A C -0.981 176.661 177.584 0.095 0.000 1.252 183 A CA -0.518 51.626 52.037 0.180 0.000 0.753 183 A CB 0.169 19.215 19.000 0.077 0.000 1.144 183 A HN 0.671 nan 8.150 nan 0.000 0.457 184 L N 1.948 123.228 121.223 0.093 0.000 2.334 184 L HA 0.691 5.031 4.340 -0.000 0.000 0.273 184 L C 1.489 178.392 176.870 0.055 0.000 1.013 184 L CA -0.041 54.833 54.840 0.057 0.000 0.816 184 L CB 1.714 43.799 42.059 0.045 0.000 1.278 184 L HN 1.010 nan 8.230 nan 0.000 0.431 185 G N 1.833 110.656 108.800 0.038 0.000 2.698 185 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.346 185 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.346 185 G C 1.030 175.953 174.900 0.037 0.000 1.287 185 G CA 0.689 45.808 45.100 0.032 0.000 0.990 185 G HN 1.007 nan 8.290 nan 0.000 0.545 186 G N 0.340 109.159 108.800 0.032 0.000 2.562 186 G HA2 0.058 4.018 3.960 -0.000 0.000 0.223 186 G HA3 0.058 4.018 3.960 -0.000 0.000 0.223 186 G C 1.825 176.760 174.900 0.059 0.000 1.102 186 G CA 2.089 47.205 45.100 0.027 0.000 0.742 186 G HN 1.671 nan 8.290 nan 0.000 0.587 187 G N 0.585 109.439 108.800 0.089 0.000 2.404 187 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.215 187 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.215 187 G C 1.690 176.742 174.900 0.253 0.000 1.174 187 G CA 0.978 46.191 45.100 0.188 0.000 0.780 187 G HN 0.401 nan 8.290 nan 0.000 0.537 188 L N 0.856 122.158 121.223 0.131 0.000 2.017 188 L HA 0.046 4.386 4.340 -0.000 0.000 0.208 188 L C 2.626 179.526 176.870 0.051 0.000 1.073 188 L CA 2.066 56.940 54.840 0.057 0.000 0.745 188 L CB -0.861 41.207 42.059 0.015 0.000 0.894 188 L HN 0.375 nan 8.230 nan 0.000 0.432 189 E N -0.720 119.508 120.200 0.046 0.000 2.130 189 E HA -0.292 4.058 4.350 -0.000 0.000 0.196 189 E C 2.122 178.749 176.600 0.045 0.000 0.998 189 E CA 1.559 57.976 56.400 0.028 0.000 0.806 189 E CB -0.394 29.315 29.700 0.014 0.000 0.738 189 E HN 0.449 nan 8.360 nan 0.000 0.459 190 L N 0.805 122.080 121.223 0.087 0.000 2.046 190 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 190 L C 2.201 179.150 176.870 0.130 0.000 1.077 190 L CA 2.095 57.001 54.840 0.110 0.000 0.747 190 L CB -0.577 41.574 42.059 0.153 0.000 0.896 190 L HN 0.035 nan 8.230 nan 0.000 0.432 191 A N -0.642 122.265 122.820 0.145 0.000 1.972 191 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 191 A C 2.243 179.830 177.584 0.005 0.000 1.169 191 A CA 1.827 53.887 52.037 0.038 0.000 0.635 191 A CB -0.894 18.017 19.000 -0.149 0.000 0.810 191 A HN 0.521 nan 8.150 nan 0.000 0.446 192 L N -1.028 120.199 121.223 0.006 0.000 2.291 192 L HA -0.104 4.236 4.340 -0.000 0.000 0.214 192 L C 2.822 179.694 176.870 0.003 0.000 1.120 192 L CA 0.683 55.519 54.840 -0.007 0.000 0.799 192 L CB -0.299 41.753 42.059 -0.011 0.000 0.925 192 L HN 0.437 nan 8.230 nan 0.000 0.446 193 A N -1.193 121.638 122.820 0.019 0.000 2.119 193 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 193 A C 1.205 178.802 177.584 0.022 0.000 1.152 193 A CA 0.144 52.192 52.037 0.018 0.000 0.708 193 A CB -0.590 18.423 19.000 0.022 0.000 0.805 193 A HN 0.424 nan 8.150 nan 0.000 0.460 194 C N 0.314 119.633 119.300 0.032 0.000 2.520 194 C HA 0.248 4.708 4.460 -0.000 0.000 0.376 194 C C 1.368 176.374 174.990 0.026 0.000 1.268 194 C CA -0.581 58.460 59.018 0.038 0.000 2.414 194 C CB 0.487 28.261 27.740 0.056 0.000 2.521 194 C HN 0.590 nan 8.230 nan 0.000 0.618 195 D N 0.461 120.881 120.400 0.034 0.000 2.117 195 D HA 0.029 4.669 4.640 -0.000 0.000 0.198 195 D C 0.304 176.624 176.300 0.034 0.000 0.982 195 D CA 1.563 55.578 54.000 0.026 0.000 0.828 195 D CB 0.148 40.964 40.800 0.026 0.000 0.967 195 D HN 0.509 nan 8.370 nan 0.000 0.464 196 I N -0.172 120.433 120.570 0.058 0.000 2.647 196 I HA 0.325 4.495 4.170 -0.000 0.000 0.295 196 I C -0.313 175.823 176.117 0.032 0.000 1.078 196 I CA -0.753 60.580 61.300 0.055 0.000 1.048 196 I CB 2.622 40.694 38.000 0.120 0.000 1.239 196 I HN -0.426 nan 8.210 nan 0.000 0.421 197 R N 3.729 124.228 120.500 -0.003 0.000 2.534 197 R HA 0.794 5.134 4.340 -0.000 0.000 0.301 197 R C -1.450 174.837 176.300 -0.022 0.000 0.961 197 R CA -0.769 55.311 56.100 -0.034 0.000 0.871 197 R CB 2.772 33.027 30.300 -0.074 0.000 1.170 197 R HN 0.363 nan 8.270 nan 0.000 0.446 198 V N 1.696 121.599 119.914 -0.018 0.000 2.789 198 V HA 0.925 5.045 4.120 -0.000 0.000 0.311 198 V C -1.330 174.748 176.094 -0.027 0.000 1.073 198 V CA -0.359 61.951 62.300 0.016 0.000 0.921 198 V CB 1.924 33.784 31.823 0.062 0.000 1.009 198 V HN 0.943 nan 8.190 nan 0.000 0.426 199 A N 4.300 127.110 122.820 -0.016 0.000 2.606 199 A HA 0.962 5.282 4.320 -0.000 0.000 0.293 199 A C -0.442 177.138 177.584 -0.006 0.000 1.082 199 A CA -0.186 51.832 52.037 -0.033 0.000 0.685 199 A CB 1.612 20.568 19.000 -0.072 0.000 1.284 199 A HN 1.962 nan 8.150 nan 0.000 0.408 200 A N 0.530 123.349 122.820 -0.002 0.000 2.371 200 A HA 0.514 4.834 4.320 -0.000 0.000 0.257 200 A C 1.415 179.000 177.584 0.001 0.000 1.089 200 A CA 0.376 52.418 52.037 0.008 0.000 0.794 200 A CB -0.070 18.941 19.000 0.017 0.000 1.029 200 A HN 2.057 nan 8.150 nan 0.000 0.488 201 S N 0.886 116.588 115.700 0.004 0.000 2.469 201 S HA -0.151 4.319 4.470 -0.000 0.000 0.238 201 S C 1.451 176.052 174.600 0.001 0.000 0.998 201 S CA 1.437 59.638 58.200 0.001 0.000 0.957 201 S CB -0.515 62.687 63.200 0.004 0.000 0.764 201 S HN 1.388 nan 8.310 nan 0.000 0.514 202 S N 0.827 116.530 115.700 0.005 0.000 2.575 202 S HA 0.605 5.075 4.470 -0.000 0.000 0.215 202 S C 0.688 175.292 174.600 0.007 0.000 0.966 202 S CA -0.124 58.080 58.200 0.007 0.000 0.911 202 S CB -0.293 62.913 63.200 0.010 0.000 0.780 202 S HN 0.727 nan 8.310 nan 0.000 0.514 203 A N 2.254 125.076 122.820 0.003 0.000 2.407 203 A HA 0.553 4.873 4.320 -0.000 0.000 0.248 203 A C 0.142 177.724 177.584 -0.003 0.000 1.082 203 A CA -0.326 51.712 52.037 0.002 0.000 0.785 203 A CB 0.351 19.344 19.000 -0.011 0.000 1.020 203 A HN 0.284 nan 8.150 nan 0.000 0.489 204 K N 2.098 122.501 120.400 0.004 0.000 2.244 204 K HA 0.620 4.940 4.320 -0.000 0.000 0.260 204 K C -0.513 176.088 176.600 0.001 0.000 0.951 204 K CA -0.093 56.196 56.287 0.003 0.000 0.826 204 K CB 1.673 34.181 32.500 0.012 0.000 1.108 204 K HN 0.917 nan 8.250 nan 0.000 0.433 205 M N -1.085 118.510 119.600 -0.009 0.000 2.520 205 M HA 0.808 5.288 4.480 -0.000 0.000 0.283 205 M C -0.597 175.698 176.300 -0.009 0.000 1.237 205 M CA -0.754 54.539 55.300 -0.012 0.000 0.885 205 M CB 2.694 35.267 32.600 -0.046 0.000 1.727 205 M HN 0.581 nan 8.290 nan 0.000 0.468 206 G N 1.442 110.241 108.800 -0.002 0.000 2.325 206 G HA2 0.453 4.413 3.960 -0.000 0.000 0.297 206 G HA3 0.453 4.413 3.960 -0.000 0.000 0.297 206 G C -2.394 172.509 174.900 0.005 0.000 1.448 206 G CA -1.121 43.977 45.100 -0.003 0.000 0.838 206 G HN 0.810 nan 8.290 nan 0.000 0.579 207 L N 1.858 123.081 121.223 -0.000 0.000 2.313 207 L HA 0.366 4.706 4.340 -0.000 0.000 0.273 207 L C 1.226 178.103 176.870 0.012 0.000 1.028 207 L CA -0.877 53.965 54.840 0.004 0.000 0.871 207 L CB 1.562 43.616 42.059 -0.009 0.000 1.242 207 L HN 0.602 nan 8.230 nan 0.000 0.434 208 V N -1.326 118.599 119.914 0.020 0.000 3.421 208 V HA 0.143 4.263 4.120 -0.000 0.000 0.316 208 V C 1.442 177.554 176.094 0.030 0.000 1.347 208 V CA 0.081 62.396 62.300 0.025 0.000 1.183 208 V CB -0.015 31.823 31.823 0.025 0.000 1.092 208 V HN 0.631 nan 8.190 nan 0.000 0.433 209 E N 2.447 122.664 120.200 0.029 0.000 2.086 209 E HA -0.216 4.134 4.350 -0.000 0.000 0.200 209 E C 2.396 179.019 176.600 0.039 0.000 1.012 209 E CA 2.634 59.054 56.400 0.032 0.000 0.812 209 E CB -0.701 29.017 29.700 0.029 0.000 0.743 209 E HN 0.906 nan 8.360 nan 0.000 0.453 210 T N -1.004 113.580 114.554 0.050 0.000 2.897 210 T HA -0.153 4.197 4.350 -0.000 0.000 0.271 210 T C 1.559 176.288 174.700 0.047 0.000 1.084 210 T CA 1.109 63.245 62.100 0.060 0.000 1.123 210 T CB -0.121 68.804 68.868 0.096 0.000 0.865 210 T HN 0.052 nan 8.240 nan 0.000 0.496 211 K N 0.406 120.831 120.400 0.041 0.000 2.366 211 K HA 0.236 4.556 4.320 -0.000 0.000 0.198 211 K C 1.523 178.140 176.600 0.028 0.000 1.044 211 K CA 0.501 56.807 56.287 0.033 0.000 0.973 211 K CB -0.084 32.434 32.500 0.030 0.000 0.767 211 K HN 0.407 nan 8.250 nan 0.000 0.475 212 L N -0.012 121.229 121.223 0.030 0.000 2.667 212 L HA 0.210 4.550 4.340 -0.000 0.000 0.232 212 L C 0.434 177.320 176.870 0.027 0.000 1.138 212 L CA -0.125 54.731 54.840 0.027 0.000 0.921 212 L CB 0.254 42.331 42.059 0.029 0.000 1.180 212 L HN 0.090 nan 8.230 nan 0.000 0.487 213 A N 0.795 123.632 122.820 0.029 0.000 2.905 213 A HA -0.216 4.104 4.320 -0.000 0.000 0.260 213 A C 0.387 177.989 177.584 0.030 0.000 1.398 213 A CA 1.441 53.495 52.037 0.028 0.000 0.840 213 A CB -2.421 16.592 19.000 0.022 0.000 1.059 213 A HN 0.558 nan 8.150 nan 0.000 0.647 214 I N -3.480 117.110 120.570 0.034 0.000 3.516 214 I HA 0.945 5.115 4.170 -0.000 0.000 0.307 214 I C 0.064 176.204 176.117 0.038 0.000 1.157 214 I CA -1.286 60.034 61.300 0.034 0.000 0.983 214 I CB 1.921 39.941 38.000 0.033 0.000 1.351 214 I HN 0.590 nan 8.210 nan 0.000 0.484 215 I N -2.128 118.463 120.570 0.034 0.000 3.002 215 I HA 0.690 4.860 4.170 -0.000 0.000 0.310 215 I C -2.795 173.334 176.117 0.020 0.000 1.087 215 I CA -2.585 58.735 61.300 0.032 0.000 1.017 215 I CB 1.860 39.881 38.000 0.035 0.000 1.226 215 I HN 0.246 nan 8.210 nan 0.000 0.443 216 P HA 0.110 nan 4.420 nan 0.000 0.258 216 P C 0.489 177.788 177.300 -0.002 0.000 1.187 216 P CA 0.348 63.449 63.100 0.003 0.000 0.767 216 P CB 0.634 32.330 31.700 -0.007 0.000 0.770 217 G N 2.762 111.560 108.800 -0.004 0.000 3.126 217 G HA2 0.100 4.060 3.960 -0.000 0.000 0.224 217 G HA3 0.100 4.060 3.960 -0.000 0.000 0.224 217 G C 1.132 176.014 174.900 -0.031 0.000 1.142 217 G CA 0.092 45.184 45.100 -0.015 0.000 0.759 217 G HN 0.584 nan 8.290 nan 0.000 0.550 218 G N -0.455 108.328 108.800 -0.028 0.000 3.371 218 G HA2 0.418 4.378 3.960 -0.000 0.000 0.248 218 G HA3 0.418 4.378 3.960 -0.000 0.000 0.248 218 G C 1.079 175.963 174.900 -0.026 0.000 1.161 218 G CA 0.275 45.353 45.100 -0.036 0.000 0.796 218 G HN 1.180 nan 8.290 nan 0.000 0.539 219 G N -1.125 107.661 108.800 -0.023 0.000 2.201 219 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.212 219 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.212 219 G C 1.372 176.261 174.900 -0.020 0.000 0.994 219 G CA 0.432 45.520 45.100 -0.020 0.000 0.644 219 G HN 0.929 nan 8.290 nan 0.000 0.508 220 G N 0.776 109.564 108.800 -0.019 0.000 2.469 220 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.220 220 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.220 220 G C 1.958 176.838 174.900 -0.034 0.000 1.136 220 G CA 2.663 47.749 45.100 -0.023 0.000 0.759 220 G HN 1.581 nan 8.290 nan 0.000 0.562 221 T N -2.240 112.295 114.554 -0.031 0.000 3.007 221 T HA -0.012 4.338 4.350 -0.000 0.000 0.270 221 T C 2.100 176.777 174.700 -0.038 0.000 1.107 221 T CA 1.513 63.589 62.100 -0.040 0.000 1.118 221 T CB -0.004 68.848 68.868 -0.026 0.000 0.889 221 T HN 0.246 nan 8.240 nan 0.000 0.506 222 Q N 0.671 120.453 119.800 -0.030 0.000 2.387 222 Q HA 0.286 4.626 4.340 -0.000 0.000 0.212 222 Q C 2.581 178.564 176.000 -0.029 0.000 0.925 222 Q CA 0.604 56.391 55.803 -0.027 0.000 0.901 222 Q CB -0.091 28.635 28.738 -0.020 0.000 1.020 222 Q HN 0.551 nan 8.270 nan 0.000 0.545 223 R N 0.285 120.768 120.500 -0.027 0.000 2.119 223 R HA 0.018 4.358 4.340 -0.000 0.000 0.222 223 R C 2.230 178.510 176.300 -0.033 0.000 1.088 223 R CA 0.445 56.529 56.100 -0.027 0.000 0.984 223 R CB -0.221 30.067 30.300 -0.020 0.000 0.884 223 R HN 0.074 nan 8.270 nan 0.000 0.447 224 L N 1.887 123.086 121.223 -0.040 0.000 2.017 224 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 224 L C -1.027 175.811 176.870 -0.053 0.000 1.073 224 L CA 1.887 56.697 54.840 -0.049 0.000 0.745 224 L CB -0.924 41.100 42.059 -0.059 0.000 0.894 224 L HN -0.015 nan 8.230 nan 0.000 0.432 225 P HA -0.137 nan 4.420 nan 0.000 0.217 225 P C 1.356 178.630 177.300 -0.043 0.000 1.150 225 P CA 1.575 64.640 63.100 -0.057 0.000 0.832 225 P CB -0.062 31.603 31.700 -0.059 0.000 0.787 226 R N -0.861 119.617 120.500 -0.037 0.000 2.189 226 R HA 0.087 4.427 4.340 -0.000 0.000 0.218 226 R C 2.115 178.397 176.300 -0.031 0.000 1.074 226 R CA 1.175 57.257 56.100 -0.030 0.000 0.991 226 R CB -0.568 29.717 30.300 -0.026 0.000 0.883 226 R HN 0.170 nan 8.270 nan 0.000 0.457 227 A N 1.150 123.950 122.820 -0.034 0.000 1.911 227 A HA 0.027 4.347 4.320 -0.000 0.000 0.212 227 A C 1.892 179.454 177.584 -0.037 0.000 1.189 227 A CA 0.748 52.764 52.037 -0.035 0.000 0.639 227 A CB -0.008 18.971 19.000 -0.037 0.000 0.839 227 A HN 0.379 nan 8.150 nan 0.000 0.449 228 I N -4.996 115.550 120.570 -0.041 0.000 4.240 228 I HA 0.572 4.742 4.170 -0.000 0.000 0.331 228 I C 0.644 176.738 176.117 -0.039 0.000 1.381 228 I CA 0.124 61.399 61.300 -0.041 0.000 1.136 228 I CB 0.315 38.289 38.000 -0.044 0.000 1.137 228 I HN 0.439 nan 8.210 nan 0.000 0.411 229 G N 1.503 110.279 108.800 -0.040 0.000 2.663 229 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.686 229 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.686 229 G C -0.174 174.697 174.900 -0.048 0.000 1.246 229 G CA -0.078 44.999 45.100 -0.037 0.000 0.795 229 G HN 0.127 nan 8.290 nan 0.000 0.627 230 M N 0.471 120.044 119.600 -0.044 0.000 2.099 230 M HA -0.062 4.418 4.480 -0.000 0.000 0.262 230 M C 2.932 179.191 176.300 -0.068 0.000 1.067 230 M CA 2.277 57.542 55.300 -0.058 0.000 1.124 230 M CB -0.425 32.152 32.600 -0.039 0.000 1.353 230 M HN 0.741 nan 8.290 nan 0.000 0.410 231 S N 0.657 116.334 115.700 -0.040 0.000 2.365 231 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 231 S C 1.746 176.318 174.600 -0.046 0.000 1.039 231 S CA 1.317 59.501 58.200 -0.028 0.000 1.033 231 S CB -0.276 62.919 63.200 -0.008 0.000 0.887 231 S HN 0.397 nan 8.310 nan 0.000 0.447 232 L N 0.585 121.778 121.223 -0.049 0.000 2.109 232 L HA 0.026 4.366 4.340 -0.000 0.000 0.207 232 L C 2.896 179.715 176.870 -0.085 0.000 1.086 232 L CA 1.025 55.834 54.840 -0.052 0.000 0.760 232 L CB -0.672 41.362 42.059 -0.042 0.000 0.910 232 L HN 0.393 nan 8.230 nan 0.000 0.437 233 A N 0.301 123.058 122.820 -0.105 0.000 1.877 233 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 233 A C 2.311 179.750 177.584 -0.241 0.000 1.186 233 A CA 1.587 53.541 52.037 -0.138 0.000 0.620 233 A CB -0.319 18.608 19.000 -0.122 0.000 0.822 233 A HN 0.276 nan 8.150 nan 0.000 0.443 234 K N -0.614 119.594 120.400 -0.321 0.000 2.057 234 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 234 K C 2.130 178.382 176.600 -0.580 0.000 1.049 234 K CA 1.543 57.410 56.287 -0.700 0.000 0.931 234 K CB -0.134 32.016 32.500 -0.582 0.000 0.714 234 K HN 0.684 nan 8.250 nan 0.000 0.440 235 E N 0.979 121.063 120.200 -0.194 0.000 2.077 235 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 235 E C 1.985 178.567 176.600 -0.030 0.000 0.989 235 E CA 0.770 57.155 56.400 -0.024 0.000 0.800 235 E CB 0.085 29.791 29.700 0.011 0.000 0.746 235 E HN 0.226 nan 8.360 nan 0.000 0.452 236 L N 0.411 121.588 121.223 -0.077 0.000 2.056 236 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 236 L C 2.464 179.305 176.870 -0.048 0.000 1.078 236 L CA 0.849 55.660 54.840 -0.049 0.000 0.749 236 L CB -0.246 41.780 42.059 -0.056 0.000 0.901 236 L HN 0.234 nan 8.230 nan 0.000 0.433 237 I N -1.159 119.336 120.570 -0.126 0.000 2.286 237 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 237 I C 2.324 178.466 176.117 0.041 0.000 1.104 237 I CA 1.353 62.598 61.300 -0.092 0.000 1.397 237 I CB -0.234 37.655 38.000 -0.185 0.000 1.072 237 I HN 0.100 nan 8.210 nan 0.000 0.417 238 F N 0.786 120.736 119.950 0.001 0.000 2.134 238 F HA -0.238 4.289 4.527 -0.000 0.000 0.299 238 F C 2.828 178.629 175.800 0.002 0.000 1.097 238 F CA 1.171 59.171 58.000 0.001 0.000 1.264 238 F CB -0.285 38.715 39.000 0.000 0.000 1.001 238 F HN 0.167 nan 8.300 nan 0.000 0.479 239 S N 0.182 116.000 115.700 0.197 0.000 2.501 239 S HA 0.295 4.765 4.470 -0.000 0.000 0.220 239 S C 1.295 175.937 174.600 0.071 0.000 0.997 239 S CA 0.229 58.494 58.200 0.109 0.000 0.919 239 S CB 0.112 63.361 63.200 0.081 0.000 0.778 239 S HN 0.428 nan 8.310 nan 0.000 0.523 240 A N 0.884 123.742 122.820 0.063 0.000 2.791 240 A HA -0.235 4.085 4.320 -0.000 0.000 0.292 240 A C 0.451 178.051 177.584 0.028 0.000 1.487 240 A CA 1.009 53.070 52.037 0.041 0.000 0.760 240 A CB -2.467 16.561 19.000 0.045 0.000 1.031 240 A HN 0.739 nan 8.150 nan 0.000 0.503 241 R N -0.278 120.235 120.500 0.023 0.000 2.490 241 R HA 0.486 4.826 4.340 -0.000 0.000 0.280 241 R C -0.273 176.032 176.300 0.008 0.000 1.077 241 R CA -0.090 56.020 56.100 0.016 0.000 1.065 241 R CB 0.687 30.995 30.300 0.014 0.000 1.003 241 R HN 0.322 nan 8.270 nan 0.000 0.470 242 V N 6.534 126.454 119.914 0.009 0.000 2.394 242 V HA 0.323 4.443 4.120 -0.000 0.000 0.282 242 V C 0.128 176.223 176.094 0.002 0.000 1.031 242 V CA -0.554 61.749 62.300 0.006 0.000 0.881 242 V CB 1.338 33.167 31.823 0.010 0.000 0.982 242 V HN 0.634 nan 8.190 nan 0.000 0.451 243 L N 3.991 125.211 121.223 -0.005 0.000 2.332 243 L HA 0.681 5.021 4.340 -0.000 0.000 0.269 243 L C -0.306 176.558 176.870 -0.009 0.000 1.016 243 L CA -0.943 53.892 54.840 -0.008 0.000 0.809 243 L CB 1.907 43.958 42.059 -0.015 0.000 1.280 243 L HN 0.693 nan 8.230 nan 0.000 0.447 244 D N -0.220 120.175 120.400 -0.009 0.000 2.440 244 D HA 0.246 4.886 4.640 -0.000 0.000 0.258 244 D C 1.074 177.365 176.300 -0.015 0.000 1.092 244 D CA -0.432 53.563 54.000 -0.009 0.000 1.016 244 D CB 1.033 41.831 40.800 -0.003 0.000 1.141 244 D HN 0.550 nan 8.370 nan 0.000 0.552 245 G N -0.363 108.427 108.800 -0.016 0.000 2.469 245 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.220 245 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.220 245 G C 1.366 176.257 174.900 -0.016 0.000 1.136 245 G CA 0.819 45.907 45.100 -0.020 0.000 0.759 245 G HN 0.471 nan 8.290 nan 0.000 0.562 246 K N 0.999 121.393 120.400 -0.009 0.000 2.026 246 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 246 K C 2.379 178.972 176.600 -0.011 0.000 1.048 246 K CA 1.711 57.993 56.287 -0.008 0.000 0.929 246 K CB -0.356 32.142 32.500 -0.004 0.000 0.713 246 K HN 0.498 nan 8.250 nan 0.000 0.439 247 E N -0.192 120.001 120.200 -0.012 0.000 2.152 247 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 247 E C 1.961 178.549 176.600 -0.021 0.000 0.983 247 E CA 0.777 57.169 56.400 -0.014 0.000 0.818 247 E CB -0.080 29.614 29.700 -0.011 0.000 0.758 247 E HN 0.351 nan 8.360 nan 0.000 0.467 248 A N 1.877 124.682 122.820 -0.025 0.000 1.902 248 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 248 A C 2.114 179.675 177.584 -0.038 0.000 1.181 248 A CA 1.792 53.809 52.037 -0.035 0.000 0.623 248 A CB -0.313 18.661 19.000 -0.043 0.000 0.818 248 A HN 0.024 nan 8.150 nan 0.000 0.443 249 K N 0.347 120.726 120.400 -0.034 0.000 2.057 249 K HA 0.001 4.321 4.320 -0.000 0.000 0.207 249 K C 1.954 178.533 176.600 -0.035 0.000 1.049 249 K CA 1.723 57.987 56.287 -0.038 0.000 0.931 249 K CB -0.629 31.855 32.500 -0.027 0.000 0.714 249 K HN 0.306 nan 8.250 nan 0.000 0.440 250 A N 0.262 123.067 122.820 -0.025 0.000 1.978 250 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 250 A C 1.968 179.537 177.584 -0.025 0.000 1.170 250 A CA 1.910 53.934 52.037 -0.022 0.000 0.636 250 A CB -0.739 18.252 19.000 -0.015 0.000 0.810 250 A HN 0.338 nan 8.150 nan 0.000 0.448 251 V N -4.107 115.790 119.914 -0.028 0.000 3.596 251 V HA 0.552 4.672 4.120 -0.000 0.000 0.289 251 V C 1.246 177.318 176.094 -0.037 0.000 1.336 251 V CA 0.595 62.877 62.300 -0.030 0.000 1.137 251 V CB -0.843 30.962 31.823 -0.030 0.000 0.966 251 V HN 1.476 nan 8.190 nan 0.000 0.428 252 G N 0.821 109.596 108.800 -0.042 0.000 2.148 252 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.254 252 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.254 252 G C 0.457 175.325 174.900 -0.055 0.000 0.981 252 G CA 0.594 45.664 45.100 -0.051 0.000 0.670 252 G HN 0.691 nan 8.290 nan 0.000 0.528 253 L N 0.725 121.916 121.223 -0.053 0.000 2.141 253 L HA 0.404 4.744 4.340 -0.000 0.000 0.209 253 L C 1.508 178.339 176.870 -0.065 0.000 1.094 253 L CA 1.989 56.795 54.840 -0.056 0.000 0.763 253 L CB -0.064 41.963 42.059 -0.053 0.000 0.908 253 L HN 0.660 nan 8.230 nan 0.000 0.437 254 I N -6.051 114.477 120.570 -0.070 0.000 3.002 254 I HA 0.400 4.570 4.170 -0.000 0.000 0.310 254 I C 0.587 176.636 176.117 -0.113 0.000 1.087 254 I CA -0.575 60.677 61.300 -0.080 0.000 1.017 254 I CB 1.797 39.756 38.000 -0.069 0.000 1.226 254 I HN -0.305 nan 8.210 nan 0.000 0.443 255 S N 0.104 115.707 115.700 -0.162 0.000 2.456 255 S HA 0.215 4.685 4.470 -0.000 0.000 0.224 255 S C 0.106 174.355 174.600 -0.585 0.000 1.035 255 S CA 0.432 58.417 58.200 -0.358 0.000 0.940 255 S CB -0.178 62.778 63.200 -0.407 0.000 0.799 255 S HN 0.607 nan 8.310 nan 0.000 0.508 256 H N -0.329 118.727 119.070 -0.023 0.000 2.856 256 H HA 0.524 5.080 4.556 0.000 0.000 0.355 256 H C -1.298 174.013 175.328 -0.028 0.000 1.079 256 H CA -0.505 55.529 56.048 -0.024 0.000 1.240 256 H CB 1.603 31.348 29.762 -0.028 0.000 1.701 256 H HN 0.029 nan 8.280 nan 0.000 0.527 257 V N 4.923 124.891 119.914 0.090 0.000 2.513 257 V HA 0.527 4.647 4.120 -0.000 0.000 0.299 257 V C -1.123 174.994 176.094 0.038 0.000 1.035 257 V CA -0.515 61.810 62.300 0.040 0.000 0.889 257 V CB 1.387 33.219 31.823 0.015 0.000 0.988 257 V HN 0.507 nan 8.190 nan 0.000 0.440 258 L N 4.323 125.560 121.223 0.023 0.000 2.370 258 L HA 0.627 4.966 4.340 -0.000 0.000 0.266 258 L C -0.410 176.466 176.870 0.010 0.000 1.002 258 L CA -0.692 54.156 54.840 0.013 0.000 0.818 258 L CB 1.841 43.904 42.059 0.006 0.000 1.325 258 L HN 0.571 nan 8.230 nan 0.000 0.418 259 E N 1.463 121.667 120.200 0.007 0.000 2.324 259 E HA 0.118 4.468 4.350 -0.000 0.000 0.271 259 E C -0.529 176.077 176.600 0.010 0.000 1.028 259 E CA -0.161 56.244 56.400 0.007 0.000 0.890 259 E CB 0.736 30.439 29.700 0.005 0.000 1.004 259 E HN 0.372 nan 8.360 nan 0.000 0.431 260 Q N 2.939 122.747 119.800 0.013 0.000 2.395 260 Q HA 0.103 4.443 4.340 -0.000 0.000 0.271 260 Q C -0.667 175.343 176.000 0.016 0.000 1.026 260 Q CA 0.028 55.842 55.803 0.018 0.000 0.900 260 Q CB 0.425 29.174 28.738 0.019 0.000 1.266 260 Q HN 0.623 nan 8.270 nan 0.000 0.430 261 N N 0.800 119.512 118.700 0.021 0.000 2.518 261 N HA 0.120 4.860 4.740 -0.000 0.000 0.284 261 N C 0.155 175.676 175.510 0.018 0.000 1.230 261 N CA -0.498 52.562 53.050 0.018 0.000 0.941 261 N CB 0.349 38.849 38.487 0.020 0.000 1.219 261 N HN 0.702 nan 8.380 nan 0.000 0.560 262 Q N -0.882 118.927 119.800 0.016 0.000 2.234 262 Q HA -0.214 4.126 4.340 -0.000 0.000 0.206 262 Q C 1.117 177.127 176.000 0.016 0.000 0.980 262 Q CA 1.604 57.415 55.803 0.014 0.000 0.869 262 Q CB 0.002 28.747 28.738 0.012 0.000 0.912 262 Q HN 0.820 nan 8.270 nan 0.000 0.436 263 E N -1.401 118.811 120.200 0.020 0.000 2.478 263 E HA 0.042 4.392 4.350 -0.000 0.000 0.194 263 E C 0.563 177.177 176.600 0.022 0.000 1.045 263 E CA 0.532 56.944 56.400 0.020 0.000 0.868 263 E CB 0.132 29.848 29.700 0.026 0.000 0.885 263 E HN 0.520 nan 8.360 nan 0.000 0.505 264 G N 2.487 111.303 108.800 0.027 0.000 2.176 264 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.252 264 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.252 264 G C 0.079 175.005 174.900 0.045 0.000 1.024 264 G CA 0.588 45.706 45.100 0.031 0.000 0.755 264 G HN 0.532 nan 8.290 nan 0.000 0.507 265 D N -1.475 118.963 120.400 0.063 0.000 2.720 265 D HA 0.564 5.204 4.640 -0.000 0.000 0.285 265 D C 1.554 177.934 176.300 0.135 0.000 1.359 265 D CA 0.820 54.888 54.000 0.113 0.000 0.818 265 D CB -0.114 40.764 40.800 0.129 0.000 1.108 265 D HN 0.552 nan 8.370 nan 0.000 0.474 266 A N 1.237 124.104 122.820 0.079 0.000 1.851 266 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 266 A C 2.413 180.026 177.584 0.049 0.000 1.195 266 A CA 2.407 54.474 52.037 0.050 0.000 0.622 266 A CB -1.004 18.013 19.000 0.029 0.000 0.831 266 A HN 0.415 nan 8.150 nan 0.000 0.444 267 A N -1.426 121.432 122.820 0.063 0.000 1.873 267 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 267 A C 2.192 179.822 177.584 0.076 0.000 1.193 267 A CA 2.046 54.116 52.037 0.056 0.000 0.629 267 A CB -1.053 17.981 19.000 0.057 0.000 0.826 267 A HN 0.878 nan 8.150 nan 0.000 0.447 268 Y N 0.790 121.095 120.300 0.008 0.000 2.165 268 Y HA -0.241 4.309 4.550 -0.000 0.000 0.286 268 Y C 2.504 178.396 175.900 -0.013 0.000 1.155 268 Y CA 2.144 60.249 58.100 0.008 0.000 1.164 268 Y CB -0.213 38.259 38.460 0.020 0.000 0.978 268 Y HN 0.223 nan 8.280 nan 0.000 0.513 269 R N 0.311 120.754 120.500 -0.095 0.000 2.091 269 R HA -0.180 4.160 4.340 -0.000 0.000 0.238 269 R C 2.166 178.335 176.300 -0.218 0.000 1.136 269 R CA 1.693 57.678 56.100 -0.192 0.000 0.959 269 R CB -0.568 29.704 30.300 -0.046 0.000 0.856 269 R HN 0.245 nan 8.270 nan 0.000 0.437 270 K N 1.163 121.474 120.400 -0.149 0.000 2.148 270 K HA 0.009 4.329 4.320 -0.000 0.000 0.204 270 K C 1.878 178.358 176.600 -0.201 0.000 1.050 270 K CA 1.446 57.636 56.287 -0.162 0.000 0.942 270 K CB -0.269 32.161 32.500 -0.116 0.000 0.724 270 K HN 0.113 nan 8.250 nan 0.000 0.446 271 A N 0.714 123.418 122.820 -0.195 0.000 1.930 271 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 271 A C 2.224 179.638 177.584 -0.284 0.000 1.175 271 A CA 1.302 53.224 52.037 -0.191 0.000 0.627 271 A CB -0.602 18.336 19.000 -0.103 0.000 0.815 271 A HN 0.343 nan 8.150 nan 0.000 0.443 272 L N -0.777 120.201 121.223 -0.408 0.000 2.056 272 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 272 L C 2.364 179.069 176.870 -0.275 0.000 1.078 272 L CA 2.037 56.650 54.840 -0.378 0.000 0.749 272 L CB -0.410 41.363 42.059 -0.476 0.000 0.901 272 L HN 0.463 nan 8.230 nan 0.000 0.433 273 D N -0.360 119.886 120.400 -0.257 0.000 2.117 273 D HA -0.218 4.422 4.640 -0.000 0.000 0.197 273 D C 2.073 178.209 176.300 -0.273 0.000 0.987 273 D CA 0.873 54.742 54.000 -0.219 0.000 0.829 273 D CB 0.138 40.825 40.800 -0.189 0.000 0.961 273 D HN 0.050 nan 8.370 nan 0.000 0.460 274 L N 0.391 121.412 121.223 -0.335 0.000 2.017 274 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 274 L C 2.235 178.622 176.870 -0.805 0.000 1.073 274 L CA 1.906 56.446 54.840 -0.499 0.000 0.745 274 L CB -0.957 40.852 42.059 -0.416 0.000 0.894 274 L HN 0.090 nan 8.230 nan 0.000 0.432 275 A N -0.813 121.663 122.820 -0.573 0.000 1.940 275 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 275 A C 2.398 179.816 177.584 -0.276 0.000 1.176 275 A CA 1.702 53.471 52.037 -0.447 0.000 0.631 275 A CB -0.550 18.338 19.000 -0.187 0.000 0.814 275 A HN 0.459 nan 8.150 nan 0.000 0.446 276 R N -0.541 119.823 120.500 -0.227 0.000 2.148 276 R HA -0.084 4.256 4.340 -0.000 0.000 0.227 276 R C 1.797 178.045 176.300 -0.086 0.000 1.103 276 R CA 1.259 57.289 56.100 -0.116 0.000 0.983 276 R CB -0.209 30.028 30.300 -0.106 0.000 0.874 276 R HN 0.667 nan 8.270 nan 0.000 0.451 277 E N -0.335 119.761 120.200 -0.174 0.000 2.274 277 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 277 E C 1.404 178.106 176.600 0.169 0.000 0.996 277 E CA 0.762 57.130 56.400 -0.054 0.000 0.840 277 E CB 0.107 29.739 29.700 -0.112 0.000 0.772 277 E HN 0.409 nan 8.360 nan 0.000 0.491 278 F N -0.302 119.650 119.950 0.003 0.000 2.317 278 F HA -0.076 4.451 4.527 0.000 0.000 0.293 278 F C 1.979 177.792 175.800 0.022 0.000 1.085 278 F CA -0.505 57.501 58.000 0.011 0.000 1.390 278 F CB 0.087 39.090 39.000 0.005 0.000 1.077 278 F HN 0.006 nan 8.300 nan 0.000 0.517 279 L N 1.094 122.444 121.223 0.212 0.000 2.064 279 L HA -0.204 4.136 4.340 -0.000 0.000 0.216 279 L C -0.623 176.324 176.870 0.129 0.000 1.077 279 L CA 2.246 57.167 54.840 0.135 0.000 0.766 279 L CB -2.125 39.981 42.059 0.079 0.000 0.890 279 L HN -0.020 nan 8.230 nan 0.000 0.435 280 P HA -0.095 nan 4.420 nan 0.000 0.226 280 P C 0.323 177.760 177.300 0.228 0.000 1.153 280 P CA 0.515 63.694 63.100 0.132 0.000 0.777 280 P CB 0.080 31.836 31.700 0.094 0.000 0.794 281 Q N -0.174 119.743 119.800 0.195 0.000 2.417 281 Q HA 0.446 4.786 4.340 -0.000 0.000 0.241 281 Q C 0.939 176.997 176.000 0.096 0.000 1.008 281 Q CA 0.098 56.000 55.803 0.166 0.000 0.901 281 Q CB -0.247 28.525 28.738 0.057 0.000 1.259 281 Q HN 0.025 nan 8.270 nan 0.000 0.489 282 G N 2.344 111.004 108.800 -0.234 0.000 2.298 282 G HA2 0.120 4.080 3.960 -0.000 0.000 0.263 282 G HA3 0.120 4.080 3.960 -0.000 0.000 0.263 282 G C -1.788 172.993 174.900 -0.199 0.000 1.229 282 G CA -0.889 43.919 45.100 -0.487 0.000 0.976 282 G HN 0.504 nan 8.290 nan 0.000 0.459 283 P HA -0.168 nan 4.420 nan 0.000 0.215 283 P C 2.097 179.350 177.300 -0.079 0.000 1.157 283 P CA 0.657 63.727 63.100 -0.050 0.000 0.874 283 P CB 0.201 31.898 31.700 -0.005 0.000 0.790 284 V N -0.109 119.744 119.914 -0.101 0.000 2.343 284 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 284 V C 2.462 178.482 176.094 -0.124 0.000 1.051 284 V CA 2.188 64.428 62.300 -0.100 0.000 1.036 284 V CB -1.794 29.966 31.823 -0.104 0.000 0.654 284 V HN 0.112 nan 8.190 nan 0.000 0.451 285 A N -0.364 122.354 122.820 -0.169 0.000 1.902 285 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 285 A C 2.245 179.746 177.584 -0.138 0.000 1.181 285 A CA 1.932 53.863 52.037 -0.177 0.000 0.623 285 A CB -0.447 18.418 19.000 -0.226 0.000 0.818 285 A HN 0.397 nan 8.150 nan 0.000 0.443 286 M N -0.480 119.042 119.600 -0.131 0.000 2.117 286 M HA -0.127 4.353 4.480 -0.000 0.000 0.262 286 M C 2.228 178.464 176.300 -0.106 0.000 1.065 286 M CA 1.505 56.729 55.300 -0.126 0.000 1.114 286 M CB -1.198 31.331 32.600 -0.118 0.000 1.361 286 M HN 0.424 nan 8.290 nan 0.000 0.408 287 R N 0.098 120.547 120.500 -0.085 0.000 2.073 287 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 287 R C 2.206 178.468 176.300 -0.062 0.000 1.134 287 R CA 1.855 57.916 56.100 -0.065 0.000 0.952 287 R CB -0.814 29.456 30.300 -0.050 0.000 0.850 287 R HN 0.455 nan 8.270 nan 0.000 0.433 288 V N -1.785 118.087 119.914 -0.069 0.000 2.667 288 V HA -0.003 4.117 4.120 -0.000 0.000 0.252 288 V C 2.233 178.295 176.094 -0.053 0.000 1.065 288 V CA 1.531 63.796 62.300 -0.058 0.000 1.083 288 V CB -0.739 31.045 31.823 -0.065 0.000 0.692 288 V HN 0.237 nan 8.190 nan 0.000 0.468 289 A N 0.909 123.688 122.820 -0.069 0.000 1.873 289 A HA -0.189 4.131 4.320 -0.000 0.000 0.215 289 A C 2.400 179.948 177.584 -0.059 0.000 1.186 289 A CA 2.204 54.204 52.037 -0.063 0.000 0.616 289 A CB -0.590 18.358 19.000 -0.086 0.000 0.823 289 A HN 0.611 nan 8.150 nan 0.000 0.442 290 K N -0.376 119.982 120.400 -0.069 0.000 2.057 290 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 290 K C 1.994 178.569 176.600 -0.041 0.000 1.049 290 K CA 1.358 57.609 56.287 -0.061 0.000 0.931 290 K CB -0.302 32.159 32.500 -0.065 0.000 0.714 290 K HN 0.459 nan 8.250 nan 0.000 0.440 291 L N 0.510 121.711 121.223 -0.037 0.000 2.012 291 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 291 L C 2.382 179.239 176.870 -0.022 0.000 1.073 291 L CA 1.657 56.481 54.840 -0.027 0.000 0.748 291 L CB -0.478 41.566 42.059 -0.025 0.000 0.891 291 L HN 0.339 nan 8.230 nan 0.000 0.431 292 A N 0.138 122.945 122.820 -0.021 0.000 1.902 292 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 292 A C 2.094 179.669 177.584 -0.016 0.000 1.181 292 A CA 1.912 53.941 52.037 -0.013 0.000 0.623 292 A CB -0.719 18.277 19.000 -0.006 0.000 0.818 292 A HN 0.522 nan 8.150 nan 0.000 0.443 293 I N -0.388 120.168 120.570 -0.023 0.000 2.163 293 I HA -0.228 3.942 4.170 -0.000 0.000 0.240 293 I C 2.276 178.381 176.117 -0.021 0.000 1.081 293 I CA 1.238 62.524 61.300 -0.024 0.000 1.353 293 I CB -0.506 37.474 38.000 -0.032 0.000 1.054 293 I HN 0.277 nan 8.210 nan 0.000 0.407 294 N N 0.852 119.538 118.700 -0.022 0.000 2.058 294 N HA -0.198 4.542 4.740 -0.000 0.000 0.191 294 N C 1.864 177.365 175.510 -0.016 0.000 1.037 294 N CA 1.460 54.499 53.050 -0.019 0.000 0.848 294 N CB -0.355 38.121 38.487 -0.019 0.000 1.021 294 N HN 0.425 nan 8.380 nan 0.000 0.422 295 Q N -0.522 119.269 119.800 -0.015 0.000 2.123 295 Q HA 0.048 4.388 4.340 -0.000 0.000 0.199 295 Q C 2.102 178.095 176.000 -0.011 0.000 0.966 295 Q CA 1.156 56.952 55.803 -0.012 0.000 0.845 295 Q CB -0.258 28.473 28.738 -0.011 0.000 0.907 295 Q HN 0.406 nan 8.270 nan 0.000 0.439 296 G N 0.852 109.645 108.800 -0.012 0.000 2.448 296 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 296 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 296 G C 1.353 176.246 174.900 -0.012 0.000 1.127 296 G CA 0.476 45.569 45.100 -0.011 0.000 0.766 296 G HN 0.157 nan 8.290 nan 0.000 0.552 297 M N 0.476 120.068 119.600 -0.013 0.000 2.618 297 M HA 0.153 4.633 4.480 -0.000 0.000 0.240 297 M C 1.518 177.810 176.300 -0.013 0.000 1.123 297 M CA 0.538 55.830 55.300 -0.014 0.000 1.060 297 M CB 0.056 32.646 32.600 -0.015 0.000 1.535 297 M HN 0.111 nan 8.290 nan 0.000 0.507 298 E N 0.370 120.563 120.200 -0.012 0.000 2.452 298 E HA 0.115 4.465 4.350 -0.000 0.000 0.197 298 E C 0.761 177.355 176.600 -0.009 0.000 1.022 298 E CA 0.221 56.614 56.400 -0.011 0.000 0.890 298 E CB 0.480 30.174 29.700 -0.010 0.000 0.918 298 E HN 0.379 nan 8.360 nan 0.000 0.496 299 V N -0.834 119.074 119.914 -0.009 0.000 3.158 299 V HA 0.439 4.559 4.120 -0.000 0.000 0.315 299 V C -0.362 175.727 176.094 -0.009 0.000 1.148 299 V CA -1.412 60.883 62.300 -0.009 0.000 1.042 299 V CB 1.481 33.299 31.823 -0.008 0.000 1.101 299 V HN -0.030 nan 8.190 nan 0.000 0.448 300 D N 0.143 120.538 120.400 -0.008 0.000 2.368 300 D HA 0.136 4.776 4.640 -0.000 0.000 0.240 300 D C 0.948 177.242 176.300 -0.010 0.000 1.169 300 D CA -0.309 53.686 54.000 -0.009 0.000 0.906 300 D CB 0.821 41.617 40.800 -0.008 0.000 1.187 300 D HN 0.549 nan 8.370 nan 0.000 0.435 301 L N 2.392 123.609 121.223 -0.010 0.000 2.013 301 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 301 L C 1.965 178.828 176.870 -0.012 0.000 1.073 301 L CA 1.544 56.377 54.840 -0.011 0.000 0.753 301 L CB -0.495 41.556 42.059 -0.012 0.000 0.890 301 L HN 0.604 nan 8.230 nan 0.000 0.432 302 V N -0.712 119.195 119.914 -0.011 0.000 2.324 302 V HA -0.350 3.770 4.120 -0.000 0.000 0.250 302 V C 2.437 178.524 176.094 -0.011 0.000 1.060 302 V CA 2.343 64.635 62.300 -0.012 0.000 1.042 302 V CB -0.968 30.849 31.823 -0.011 0.000 0.650 302 V HN 0.588 nan 8.190 nan 0.000 0.450 303 T N -0.186 114.362 114.554 -0.010 0.000 2.904 303 T HA -0.036 4.314 4.350 -0.000 0.000 0.267 303 T C 1.872 176.567 174.700 -0.009 0.000 1.059 303 T CA 1.209 63.303 62.100 -0.009 0.000 1.137 303 T CB -0.449 68.415 68.868 -0.008 0.000 0.879 303 T HN 0.616 nan 8.240 nan 0.000 0.467 304 G N 1.486 110.280 108.800 -0.010 0.000 2.422 304 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.218 304 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.218 304 G C 1.455 176.350 174.900 -0.009 0.000 1.146 304 G CA 0.369 45.463 45.100 -0.009 0.000 0.769 304 G HN 0.434 nan 8.290 nan 0.000 0.547 305 L N 0.499 121.715 121.223 -0.012 0.000 2.093 305 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 305 L C 3.353 180.214 176.870 -0.014 0.000 1.085 305 L CA 0.897 55.728 54.840 -0.016 0.000 0.755 305 L CB -0.366 41.680 42.059 -0.021 0.000 0.904 305 L HN 0.308 nan 8.230 nan 0.000 0.435 306 A N 0.262 123.075 122.820 -0.011 0.000 1.930 306 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 306 A C 2.201 179.784 177.584 -0.001 0.000 1.175 306 A CA 1.213 53.246 52.037 -0.008 0.000 0.627 306 A CB -0.516 18.479 19.000 -0.007 0.000 0.815 306 A HN 0.340 nan 8.150 nan 0.000 0.443 307 I N -0.622 119.948 120.570 -0.001 0.000 2.315 307 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 307 I C 2.516 178.640 176.117 0.011 0.000 1.117 307 I CA 1.611 62.913 61.300 0.003 0.000 1.404 307 I CB -0.268 37.730 38.000 -0.002 0.000 1.071 307 I HN 0.552 nan 8.210 nan 0.000 0.419 308 E N 1.328 121.534 120.200 0.011 0.000 2.051 308 E HA -0.307 4.043 4.350 -0.000 0.000 0.192 308 E C 2.109 178.743 176.600 0.056 0.000 0.991 308 E CA 1.555 57.971 56.400 0.027 0.000 0.799 308 E CB -0.044 29.663 29.700 0.011 0.000 0.748 308 E HN 0.457 nan 8.360 nan 0.000 0.449 309 E N 0.006 120.222 120.200 0.027 0.000 2.058 309 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 309 E C 1.965 178.610 176.600 0.074 0.000 0.997 309 E CA 1.241 57.662 56.400 0.035 0.000 0.801 309 E CB -0.221 29.477 29.700 -0.002 0.000 0.746 309 E HN 0.344 nan 8.360 nan 0.000 0.450 310 A N 0.429 123.275 122.820 0.043 0.000 1.933 310 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 310 A C 2.486 180.093 177.584 0.039 0.000 1.175 310 A CA 1.483 53.541 52.037 0.035 0.000 0.628 310 A CB -0.887 18.122 19.000 0.016 0.000 0.814 310 A HN 0.540 nan 8.150 nan 0.000 0.444 311 C N -2.623 116.702 119.300 0.042 0.000 2.446 311 C HA -0.048 4.412 4.460 -0.000 0.000 0.277 311 C C 2.470 177.475 174.990 0.025 0.000 1.275 311 C CA 0.941 59.972 59.018 0.021 0.000 1.727 311 C CB -1.523 26.225 27.740 0.013 0.000 2.010 311 C HN 0.723 nan 8.230 nan 0.000 0.486 312 Y N 2.052 122.331 120.300 -0.035 0.000 2.181 312 Y HA -0.148 4.402 4.550 -0.000 0.000 0.288 312 Y C 2.505 178.384 175.900 -0.035 0.000 1.146 312 Y CA 1.634 59.711 58.100 -0.038 0.000 1.164 312 Y CB -0.453 37.986 38.460 -0.035 0.000 0.982 312 Y HN 0.240 nan 8.280 nan 0.000 0.515 313 A N -0.188 122.732 122.820 0.165 0.000 2.024 313 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 313 A C 2.136 179.716 177.584 -0.008 0.000 1.164 313 A CA 1.898 53.990 52.037 0.092 0.000 0.643 313 A CB -0.762 18.281 19.000 0.073 0.000 0.806 313 A HN 0.681 nan 8.150 nan 0.000 0.451 314 Q N -0.736 119.040 119.800 -0.040 0.000 2.297 314 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 314 Q C 2.049 177.982 176.000 -0.111 0.000 0.962 314 Q CA 1.648 57.413 55.803 -0.063 0.000 0.879 314 Q CB -0.109 28.596 28.738 -0.055 0.000 0.947 314 Q HN 0.875 nan 8.270 nan 0.000 0.462 315 T N -2.523 111.914 114.554 -0.195 0.000 3.054 315 T HA 0.046 4.396 4.350 -0.000 0.000 0.259 315 T C 1.737 176.314 174.700 -0.205 0.000 1.092 315 T CA 0.176 62.128 62.100 -0.246 0.000 1.121 315 T CB -0.174 68.456 68.868 -0.397 0.000 0.912 315 T HN 0.179 nan 8.240 nan 0.000 0.489 316 I N 2.475 122.944 120.570 -0.169 0.000 2.091 316 I HA -0.046 4.124 4.170 -0.000 0.000 0.239 316 I C -0.545 175.543 176.117 -0.049 0.000 1.061 316 I CA 1.155 62.406 61.300 -0.082 0.000 1.317 316 I CB -1.185 36.814 38.000 -0.002 0.000 1.031 316 I HN 0.250 nan 8.210 nan 0.000 0.401 317 P HA 0.045 nan 4.420 nan 0.000 0.249 317 P C -0.173 177.110 177.300 -0.029 0.000 1.593 317 P CA 0.384 63.469 63.100 -0.024 0.000 0.896 317 P CB -0.756 30.935 31.700 -0.015 0.000 1.581 318 T N -3.524 111.003 114.554 -0.045 0.000 2.929 318 T HA 0.362 4.712 4.350 -0.000 0.000 0.284 318 T C 1.165 175.854 174.700 -0.018 0.000 1.014 318 T CA -0.744 61.332 62.100 -0.041 0.000 1.051 318 T CB 2.144 70.968 68.868 -0.073 0.000 1.028 318 T HN -0.162 nan 8.240 nan 0.000 0.485 319 K N 0.553 120.953 120.400 0.001 0.000 2.097 319 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 319 K C 1.517 178.150 176.600 0.055 0.000 1.050 319 K CA 1.283 57.586 56.287 0.027 0.000 0.938 319 K CB -0.080 32.439 32.500 0.033 0.000 0.718 319 K HN 0.585 nan 8.250 nan 0.000 0.442 320 D N 0.508 120.937 120.400 0.047 0.000 2.149 320 D HA -0.173 4.467 4.640 -0.000 0.000 0.198 320 D C 1.828 178.167 176.300 0.064 0.000 0.990 320 D CA 0.985 55.047 54.000 0.104 0.000 0.839 320 D CB -0.063 40.685 40.800 -0.086 0.000 0.948 320 D HN 0.162 nan 8.370 nan 0.000 0.460 321 R N 0.434 120.914 120.500 -0.033 0.000 2.096 321 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 321 R C 2.369 178.694 176.300 0.042 0.000 1.127 321 R CA 0.744 56.823 56.100 -0.035 0.000 0.968 321 R CB -0.201 30.052 30.300 -0.078 0.000 0.861 321 R HN 0.185 nan 8.270 nan 0.000 0.440 322 L N 0.424 121.676 121.223 0.049 0.000 2.056 322 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 322 L C 2.557 179.482 176.870 0.093 0.000 1.078 322 L CA 1.391 56.267 54.840 0.060 0.000 0.749 322 L CB -0.594 41.492 42.059 0.045 0.000 0.901 322 L HN 0.235 nan 8.230 nan 0.000 0.433 323 E N 1.046 121.322 120.200 0.126 0.000 2.160 323 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 323 E C 2.065 178.764 176.600 0.166 0.000 0.991 323 E CA 1.539 58.018 56.400 0.133 0.000 0.810 323 E CB -0.437 29.359 29.700 0.160 0.000 0.742 323 E HN 0.336 nan 8.360 nan 0.000 0.466 324 G N 0.760 109.725 108.800 0.276 0.000 2.421 324 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 324 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 324 G C 1.642 176.646 174.900 0.173 0.000 1.171 324 G CA 1.034 46.297 45.100 0.273 0.000 0.775 324 G HN 0.325 nan 8.290 nan 0.000 0.543 325 L N -0.420 120.884 121.223 0.135 0.000 2.027 325 L HA 0.001 4.341 4.340 -0.000 0.000 0.206 325 L C 2.707 179.681 176.870 0.174 0.000 1.074 325 L CA 0.465 55.393 54.840 0.147 0.000 0.745 325 L CB -0.536 41.582 42.059 0.099 0.000 0.898 325 L HN 0.204 nan 8.230 nan 0.000 0.433 326 L N 0.524 121.817 121.223 0.117 0.000 2.042 326 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 326 L C 2.640 179.557 176.870 0.077 0.000 1.076 326 L CA 2.110 57.000 54.840 0.083 0.000 0.749 326 L CB -0.743 41.349 42.059 0.055 0.000 0.893 326 L HN 0.173 nan 8.230 nan 0.000 0.432 327 A N -1.368 121.501 122.820 0.083 0.000 1.972 327 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 327 A C 2.239 179.888 177.584 0.108 0.000 1.169 327 A CA 1.706 53.778 52.037 0.058 0.000 0.635 327 A CB -1.078 17.934 19.000 0.021 0.000 0.810 327 A HN 0.539 nan 8.150 nan 0.000 0.446 328 F N 0.694 120.651 119.950 0.012 0.000 2.146 328 F HA -0.090 4.437 4.527 0.000 0.000 0.298 328 F C 2.155 177.961 175.800 0.010 0.000 1.096 328 F CA 2.055 60.064 58.000 0.015 0.000 1.275 328 F CB -0.201 38.815 39.000 0.026 0.000 1.008 328 F HN 0.233 nan 8.300 nan 0.000 0.480 329 K N 0.542 120.936 120.400 -0.011 0.000 1.984 329 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 329 K C 1.680 178.205 176.600 -0.126 0.000 1.046 329 K CA 1.908 58.128 56.287 -0.112 0.000 0.934 329 K CB -0.398 32.105 32.500 0.006 0.000 0.717 329 K HN 0.332 nan 8.250 nan 0.000 0.438 330 E N 1.177 121.342 120.200 -0.058 0.000 2.515 330 E HA -0.076 4.274 4.350 -0.000 0.000 0.201 330 E C -0.765 175.791 176.600 -0.073 0.000 1.071 330 E CA 0.215 56.582 56.400 -0.054 0.000 0.880 330 E CB -0.091 29.593 29.700 -0.026 0.000 0.828 330 E HN 0.241 nan 8.360 nan 0.000 0.540 331 K N 1.284 121.614 120.400 -0.117 0.000 4.430 331 K HA -0.267 4.053 4.320 -0.000 0.000 0.283 331 K C -0.173 176.394 176.600 -0.056 0.000 0.845 331 K CA 0.666 56.881 56.287 -0.120 0.000 0.819 331 K CB -1.353 31.057 32.500 -0.151 0.000 1.735 331 K HN 0.360 nan 8.250 nan 0.000 0.429 332 R N -0.981 119.503 120.500 -0.027 0.000 2.766 332 R HA 0.568 4.908 4.340 -0.000 0.000 0.270 332 R C -3.265 173.025 176.300 -0.016 0.000 1.035 332 R CA -2.203 53.884 56.100 -0.022 0.000 0.911 332 R CB 0.862 31.144 30.300 -0.029 0.000 1.243 332 R HN -0.166 nan 8.270 nan 0.000 0.460 333 P HA 0.277 nan 4.420 nan 0.000 0.276 333 P C -2.439 174.797 177.300 -0.106 0.000 1.243 333 P CA -1.057 62.015 63.100 -0.047 0.000 0.768 333 P CB 0.335 32.010 31.700 -0.042 0.000 0.856 334 P HA 0.175 nan 4.420 nan 0.000 0.269 334 P C -0.387 176.613 177.300 -0.500 0.000 1.209 334 P CA -0.016 62.846 63.100 -0.397 0.000 0.776 334 P CB 0.563 31.926 31.700 -0.563 0.000 0.876 335 R N 2.753 122.943 120.500 -0.515 0.000 2.487 335 R HA 0.292 4.632 4.340 -0.000 0.000 0.288 335 R C -0.902 175.236 176.300 -0.270 0.000 1.394 335 R CA -0.474 55.433 56.100 -0.321 0.000 1.155 335 R CB -0.006 30.207 30.300 -0.145 0.000 1.156 335 R HN 0.458 nan 8.270 nan 0.000 0.553 336 Y N 2.276 122.582 120.300 0.011 0.000 2.304 336 Y HA 0.192 4.743 4.550 0.000 0.000 0.327 336 Y C 1.140 177.044 175.900 0.006 0.000 1.209 336 Y CA -0.644 57.460 58.100 0.006 0.000 1.299 336 Y CB 1.190 39.652 38.460 0.003 0.000 1.249 336 Y HN 0.271 nan 8.280 nan 0.000 0.519 337 K N 1.295 121.808 120.400 0.189 0.000 2.373 337 K HA 0.200 4.520 4.320 -0.000 0.000 0.200 337 K C 0.908 177.552 176.600 0.073 0.000 1.054 337 K CA 0.597 56.943 56.287 0.099 0.000 1.065 337 K CB 0.870 33.411 32.500 0.069 0.000 0.886 337 K HN 1.036 nan 8.250 nan 0.000 0.546 338 G N 2.887 111.728 108.800 0.069 0.000 2.204 338 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 338 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 338 G C -0.248 174.654 174.900 0.003 0.000 1.062 338 G CA 0.797 45.909 45.100 0.020 0.000 0.798 338 G HN 0.456 nan 8.290 nan 0.000 0.496 339 E N 0.000 120.202 120.200 0.003 0.000 2.725 339 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 339 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 339 E CB 0.000 29.705 29.700 0.008 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440