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 3e26_1_A DATA FIRST_RESID 23 DATA SEQUENCE DTTWHRPGWT IGELEAAKAG RTISVVLPAL NEEATIESVI DSISPLVDGL DATA SEQUENCE VDELIVLDSG STDDTEIRAI ASGARVVSRE QALPEVPVRP GKGEALWRSL DATA SEQUENCE AATSGDIVVF IDSDLINPHP LFVPWLVGPL LTGEGIQLVK SFYRXXXXXX DATA SEQUENCE XXXXXXXXXX XXRVTELVAR PLLAALRPEL GCVLQPLSGE YAASRELLTS DATA SEQUENCE LPFAPGYGVE IGLLIDTFDR LGLDAIAQVN LGVRAHRNRP LDELGAMSRQ DATA SEQUENCE VIATLLSRCG IPDSGVGLTQ FXXXXXXXXX YTRHTWPVSL VDRPPMKVMR DATA SEQUENCE P 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 23 D HA 0.000 nan 4.640 nan 0.000 0.175 23 D C 0.000 176.146 176.300 -0.257 0.000 2.045 23 D CA 0.000 53.870 54.000 -0.216 0.000 0.868 23 D CB 0.000 40.740 40.800 -0.101 0.000 0.688 24 T N -0.062 114.364 114.554 -0.213 0.000 3.087 24 T HA 0.285 4.597 4.350 -0.063 0.000 0.283 24 T C -0.672 174.069 174.700 0.068 0.000 0.956 24 T CA 0.441 62.522 62.100 -0.032 0.000 0.894 24 T CB 0.345 69.269 68.868 0.092 0.000 1.160 24 T HN 0.132 nan 8.240 nan 0.000 0.532 25 T N 1.685 116.136 114.554 -0.172 0.000 2.809 25 T HA 0.405 4.718 4.350 -0.063 0.000 0.284 25 T C -1.196 173.453 174.700 -0.084 0.000 0.992 25 T CA -0.497 61.609 62.100 0.011 0.000 0.957 25 T CB 0.795 69.595 68.868 -0.114 0.000 0.942 25 T HN 0.231 nan 8.240 nan 0.000 0.439 26 W N 3.798 125.122 121.300 0.040 0.000 2.295 26 W HA 0.198 4.819 4.660 -0.065 0.000 0.333 26 W C 0.434 176.918 176.519 -0.058 0.000 0.990 26 W CA -0.535 56.812 57.345 0.003 0.000 1.453 26 W CB 0.394 29.864 29.460 0.017 0.000 1.263 26 W HN 0.960 nan 8.180 nan 0.000 0.380 27 H N 1.630 120.780 119.070 0.134 0.000 2.491 27 H HA -0.090 4.428 4.556 -0.063 0.000 0.290 27 H C 0.596 175.864 175.328 -0.100 0.000 1.050 27 H CA 1.142 57.239 56.048 0.082 0.000 1.309 27 H CB 0.275 30.069 29.762 0.053 0.000 1.392 27 H HN 0.049 nan 8.280 nan 0.000 0.554 28 R N 0.227 120.720 120.500 -0.011 0.000 2.629 28 R HA 0.292 4.594 4.340 -0.063 0.000 0.275 28 R C -3.071 173.073 176.300 -0.260 0.000 1.719 28 R CA -2.230 53.762 56.100 -0.179 0.000 1.472 28 R CB -0.693 29.535 30.300 -0.121 0.000 1.237 28 R HN -0.052 nan 8.270 nan 0.000 0.589 29 P HA 0.166 nan 4.420 nan 0.000 0.268 29 P C -0.026 177.000 177.300 -0.457 0.000 1.204 29 P CA 0.035 62.781 63.100 -0.591 0.000 0.768 29 P CB 1.372 32.519 31.700 -0.922 0.000 0.842 30 G N 1.834 110.340 108.800 -0.489 0.000 3.314 30 G HA2 0.062 3.985 3.960 -0.063 0.000 0.230 30 G HA3 0.062 3.985 3.960 -0.063 0.000 0.230 30 G C 0.065 174.962 174.900 -0.004 0.000 1.058 30 G CA -0.282 44.713 45.100 -0.176 0.000 0.926 30 G HN 0.420 nan 8.290 nan 0.000 0.564 31 W N 2.469 123.879 121.300 0.184 0.000 2.186 31 W HA 0.333 4.954 4.660 -0.064 0.000 0.355 31 W C 0.769 177.376 176.519 0.146 0.000 1.293 31 W CA 0.739 58.169 57.345 0.142 0.000 1.316 31 W CB -0.104 29.420 29.460 0.107 0.000 1.212 31 W HN 0.101 nan 8.180 nan 0.000 0.610 32 T N -1.697 113.050 114.554 0.321 0.000 2.912 32 T HA 0.404 4.716 4.350 -0.063 0.000 0.288 32 T C 1.078 175.860 174.700 0.137 0.000 1.030 32 T CA -0.873 61.344 62.100 0.195 0.000 1.020 32 T CB 1.492 70.440 68.868 0.132 0.000 1.056 32 T HN 0.341 nan 8.240 nan 0.000 0.480 33 I N 1.302 121.917 120.570 0.075 0.000 2.300 33 I HA -0.151 3.982 4.170 -0.063 0.000 0.252 33 I C 2.590 178.723 176.117 0.026 0.000 1.119 33 I CA 1.901 63.217 61.300 0.027 0.000 1.384 33 I CB -0.738 37.260 38.000 -0.003 0.000 1.062 33 I HN 0.932 nan 8.210 nan 0.000 0.426 34 G N 1.208 110.033 108.800 0.042 0.000 2.404 34 G HA2 -0.182 3.740 3.960 -0.063 0.000 0.213 34 G HA3 -0.182 3.740 3.960 -0.063 0.000 0.213 34 G C 1.454 176.381 174.900 0.043 0.000 1.189 34 G CA 0.720 45.840 45.100 0.034 0.000 0.796 34 G HN 0.583 nan 8.290 nan 0.000 0.532 35 E N 0.668 120.912 120.200 0.073 0.000 2.038 35 E HA -0.115 4.197 4.350 -0.063 0.000 0.195 35 E C 2.454 179.092 176.600 0.062 0.000 1.000 35 E CA 0.893 57.344 56.400 0.086 0.000 0.803 35 E CB -0.597 29.187 29.700 0.140 0.000 0.750 35 E HN 0.388 nan 8.360 nan 0.000 0.448 36 L N 1.020 122.277 121.223 0.056 0.000 2.012 36 L HA -0.237 4.065 4.340 -0.063 0.000 0.210 36 L C 2.923 179.772 176.870 -0.036 0.000 1.073 36 L CA 2.025 56.850 54.840 -0.024 0.000 0.748 36 L CB -0.557 41.466 42.059 -0.060 0.000 0.891 36 L HN 0.288 nan 8.230 nan 0.000 0.431 37 E N 0.279 120.468 120.200 -0.018 0.000 2.110 37 E HA -0.236 4.076 4.350 -0.063 0.000 0.193 37 E C 2.168 178.759 176.600 -0.016 0.000 0.988 37 E CA 1.239 57.624 56.400 -0.024 0.000 0.804 37 E CB 0.003 29.693 29.700 -0.017 0.000 0.745 37 E HN 0.441 nan 8.360 nan 0.000 0.458 38 A N 1.168 123.988 122.820 -0.001 0.000 1.877 38 A HA -0.060 4.223 4.320 -0.063 0.000 0.216 38 A C 2.413 179.996 177.584 -0.001 0.000 1.186 38 A CA 1.744 53.783 52.037 0.004 0.000 0.620 38 A CB -0.883 18.128 19.000 0.018 0.000 0.822 38 A HN 0.421 nan 8.150 nan 0.000 0.443 39 A N 0.569 123.387 122.820 -0.003 0.000 2.172 39 A HA -0.070 4.212 4.320 -0.063 0.000 0.216 39 A C 1.966 179.532 177.584 -0.030 0.000 1.154 39 A CA 1.451 53.483 52.037 -0.009 0.000 0.701 39 A CB -0.529 18.467 19.000 -0.007 0.000 0.789 39 A HN 0.739 nan 8.150 nan 0.000 0.465 40 K N -0.700 119.677 120.400 -0.039 0.000 2.097 40 K HA 0.200 4.483 4.320 -0.063 0.000 0.205 40 K C 0.870 177.451 176.600 -0.032 0.000 1.050 40 K CA 0.916 57.175 56.287 -0.047 0.000 0.938 40 K CB -0.875 31.593 32.500 -0.054 0.000 0.718 40 K HN 0.962 nan 8.250 nan 0.000 0.442 41 A N 1.348 124.154 122.820 -0.022 0.000 2.362 41 A HA -0.073 4.209 4.320 -0.063 0.000 0.290 41 A C 1.123 178.697 177.584 -0.017 0.000 1.441 41 A CA 1.245 53.273 52.037 -0.015 0.000 0.743 41 A CB -2.132 16.863 19.000 -0.009 0.000 1.125 41 A HN 1.194 nan 8.150 nan 0.000 0.378 42 G N -1.279 107.510 108.800 -0.020 0.000 2.284 42 G HA2 -0.246 3.676 3.960 -0.063 0.000 0.230 42 G HA3 -0.246 3.676 3.960 -0.063 0.000 0.230 42 G C 0.317 175.202 174.900 -0.025 0.000 1.021 42 G CA 0.738 45.826 45.100 -0.020 0.000 0.619 42 G HN 1.328 nan 8.290 nan 0.000 0.510 43 R N 2.039 122.521 120.500 -0.030 0.000 2.537 43 R HA 0.506 4.809 4.340 -0.063 0.000 0.280 43 R C 0.902 177.176 176.300 -0.043 0.000 1.058 43 R CA 0.846 56.924 56.100 -0.037 0.000 1.057 43 R CB 0.559 30.834 30.300 -0.043 0.000 0.973 43 R HN 0.444 nan 8.270 nan 0.000 0.438 44 T N -0.022 114.505 114.554 -0.045 0.000 2.928 44 T HA 0.607 4.920 4.350 -0.063 0.000 0.284 44 T C 0.310 174.972 174.700 -0.063 0.000 1.008 44 T CA -0.824 61.246 62.100 -0.050 0.000 1.057 44 T CB 1.021 69.862 68.868 -0.045 0.000 1.018 44 T HN 0.330 nan 8.240 nan 0.000 0.493 45 I N 1.809 122.337 120.570 -0.069 0.000 2.447 45 I HA 0.337 4.469 4.170 -0.063 0.000 0.287 45 I C -0.182 175.881 176.117 -0.089 0.000 1.023 45 I CA -0.744 60.504 61.300 -0.087 0.000 1.083 45 I CB 2.021 39.967 38.000 -0.091 0.000 1.245 45 I HN 0.631 nan 8.210 nan 0.000 0.434 46 S N 4.879 120.514 115.700 -0.108 0.000 2.509 46 S HA 0.616 5.048 4.470 -0.063 0.000 0.297 46 S C -0.334 174.180 174.600 -0.142 0.000 1.118 46 S CA -0.605 57.529 58.200 -0.109 0.000 1.074 46 S CB 2.245 65.381 63.200 -0.106 0.000 1.038 46 S HN 0.291 nan 8.310 nan 0.000 0.498 47 V N 3.458 123.307 119.914 -0.108 0.000 2.448 47 V HA 0.468 4.550 4.120 -0.063 0.000 0.295 47 V C -0.492 175.566 176.094 -0.059 0.000 1.025 47 V CA -0.622 61.615 62.300 -0.105 0.000 0.859 47 V CB 1.699 33.482 31.823 -0.067 0.000 0.988 47 V HN 0.669 nan 8.190 nan 0.000 0.431 48 V N 6.482 126.371 119.914 -0.042 0.000 2.459 48 V HA 0.495 4.577 4.120 -0.063 0.000 0.295 48 V C -0.265 175.912 176.094 0.138 0.000 1.029 48 V CA -0.519 61.835 62.300 0.090 0.000 0.874 48 V CB 1.763 33.741 31.823 0.260 0.000 0.985 48 V HN 0.641 nan 8.190 nan 0.000 0.438 49 L N 6.941 128.226 121.223 0.102 0.000 2.324 49 L HA 0.450 4.752 4.340 -0.063 0.000 0.274 49 L C -2.610 174.315 176.870 0.091 0.000 1.012 49 L CA -1.763 53.135 54.840 0.096 0.000 0.859 49 L CB 1.779 43.876 42.059 0.063 0.000 1.224 49 L HN 0.397 nan 8.230 nan 0.000 0.429 50 P HA 0.228 nan 4.420 nan 0.000 0.271 50 P C -0.802 176.539 177.300 0.068 0.000 1.220 50 P CA -0.056 63.090 63.100 0.076 0.000 0.768 50 P CB 1.270 33.008 31.700 0.065 0.000 0.848 51 A N 3.743 126.597 122.820 0.057 0.000 2.381 51 A HA 0.650 4.932 4.320 -0.063 0.000 0.299 51 A C -1.691 175.922 177.584 0.048 0.000 1.049 51 A CA -0.548 51.521 52.037 0.053 0.000 0.715 51 A CB 0.931 19.957 19.000 0.045 0.000 1.222 51 A HN 0.486 nan 8.150 nan 0.000 0.428 52 L N 2.962 124.218 121.223 0.054 0.000 2.427 52 L HA 0.512 4.814 4.340 -0.063 0.000 0.264 52 L C -0.414 176.487 176.870 0.052 0.000 0.989 52 L CA 0.067 54.937 54.840 0.050 0.000 0.865 52 L CB 0.406 42.497 42.059 0.054 0.000 1.209 52 L HN 0.713 nan 8.230 nan 0.000 0.430 53 N N 3.678 122.403 118.700 0.041 0.000 2.671 53 N HA -0.168 4.534 4.740 -0.063 0.000 0.261 53 N C -0.524 175.011 175.510 0.041 0.000 1.053 53 N CA 0.869 53.943 53.050 0.039 0.000 0.732 53 N CB -0.434 38.078 38.487 0.041 0.000 0.887 53 N HN 0.694 nan 8.380 nan 0.000 0.546 54 E N 0.004 120.227 120.200 0.038 0.000 3.167 54 E HA 0.018 4.331 4.350 -0.063 0.000 0.210 54 E C 1.269 177.886 176.600 0.029 0.000 1.004 54 E CA -0.110 56.312 56.400 0.038 0.000 1.256 54 E CB 0.080 29.806 29.700 0.044 0.000 1.193 54 E HN 0.703 nan 8.360 nan 0.000 0.448 55 E N 0.276 120.490 120.200 0.025 0.000 2.265 55 E HA -0.127 4.186 4.350 -0.063 0.000 0.196 55 E C 1.580 178.189 176.600 0.016 0.000 0.996 55 E CA 1.177 57.588 56.400 0.018 0.000 0.832 55 E CB 0.026 29.736 29.700 0.016 0.000 0.756 55 E HN 0.135 nan 8.360 nan 0.000 0.491 56 A N 1.208 124.039 122.820 0.018 0.000 2.072 56 A HA -0.024 4.258 4.320 -0.063 0.000 0.216 56 A C 2.221 179.813 177.584 0.014 0.000 1.156 56 A CA 1.354 53.400 52.037 0.015 0.000 0.701 56 A CB -0.244 18.767 19.000 0.017 0.000 0.816 56 A HN 0.439 nan 8.150 nan 0.000 0.458 57 T N -4.118 110.447 114.554 0.018 0.000 2.958 57 T HA 0.145 4.458 4.350 -0.063 0.000 0.256 57 T C 1.529 176.239 174.700 0.016 0.000 0.983 57 T CA 0.544 62.654 62.100 0.017 0.000 0.924 57 T CB -0.304 68.579 68.868 0.025 0.000 1.136 57 T HN 0.080 nan 8.240 nan 0.000 0.506 58 I N 2.597 123.178 120.570 0.018 0.000 2.208 58 I HA -0.096 4.037 4.170 -0.063 0.000 0.245 58 I C 2.203 178.323 176.117 0.006 0.000 1.097 58 I CA 1.655 62.966 61.300 0.018 0.000 1.363 58 I CB -0.234 37.778 38.000 0.020 0.000 1.051 58 I HN 0.283 nan 8.210 nan 0.000 0.413 59 E N -0.016 120.185 120.200 0.001 0.000 2.058 59 E HA -0.244 4.069 4.350 -0.063 0.000 0.194 59 E C 2.307 178.896 176.600 -0.018 0.000 0.997 59 E CA 1.891 58.286 56.400 -0.008 0.000 0.801 59 E CB -0.373 29.322 29.700 -0.009 0.000 0.746 59 E HN 0.681 nan 8.360 nan 0.000 0.450 60 S N 0.607 116.296 115.700 -0.019 0.000 2.382 60 S HA -0.136 4.296 4.470 -0.063 0.000 0.228 60 S C 2.230 176.804 174.600 -0.043 0.000 1.027 60 S CA 1.141 59.320 58.200 -0.034 0.000 0.991 60 S CB -0.571 62.610 63.200 -0.031 0.000 0.823 60 S HN 0.063 nan 8.310 nan 0.000 0.469 61 V N 2.357 122.258 119.914 -0.021 0.000 2.261 61 V HA -0.147 3.935 4.120 -0.063 0.000 0.246 61 V C 2.531 178.611 176.094 -0.023 0.000 1.047 61 V CA 2.064 64.355 62.300 -0.014 0.000 1.015 61 V CB -0.810 31.028 31.823 0.024 0.000 0.642 61 V HN 0.493 nan 8.190 nan 0.000 0.446 62 I N 0.231 120.791 120.570 -0.015 0.000 2.163 62 I HA -0.264 3.868 4.170 -0.063 0.000 0.243 62 I C 2.318 178.412 176.117 -0.039 0.000 1.085 62 I CA 1.775 63.062 61.300 -0.020 0.000 1.347 62 I CB -0.629 37.363 38.000 -0.014 0.000 1.044 62 I HN 0.311 nan 8.210 nan 0.000 0.408 63 D N 0.572 120.946 120.400 -0.044 0.000 2.190 63 D HA -0.175 4.427 4.640 -0.063 0.000 0.200 63 D C 2.321 178.573 176.300 -0.080 0.000 0.992 63 D CA 1.843 55.809 54.000 -0.056 0.000 0.854 63 D CB -0.271 40.496 40.800 -0.055 0.000 0.936 63 D HN 0.400 nan 8.370 nan 0.000 0.462 64 S N -0.729 114.912 115.700 -0.098 0.000 2.515 64 S HA 0.004 4.436 4.470 -0.063 0.000 0.231 64 S C 1.829 176.351 174.600 -0.131 0.000 0.987 64 S CA 0.328 58.442 58.200 -0.144 0.000 0.936 64 S CB -0.136 62.948 63.200 -0.193 0.000 0.766 64 S HN 0.286 nan 8.310 nan 0.000 0.528 65 I N -0.159 120.358 120.570 -0.088 0.000 4.124 65 I HA 0.106 4.239 4.170 -0.063 0.000 0.311 65 I C 2.366 178.446 176.117 -0.063 0.000 1.259 65 I CA 0.128 61.385 61.300 -0.072 0.000 1.315 65 I CB -0.385 37.587 38.000 -0.046 0.000 1.223 65 I HN 0.147 nan 8.210 nan 0.000 0.441 66 S N 1.932 117.598 115.700 -0.055 0.000 2.406 66 S HA -0.199 4.234 4.470 -0.063 0.000 0.242 66 S C -0.475 174.094 174.600 -0.050 0.000 1.079 66 S CA 2.378 60.550 58.200 -0.048 0.000 1.133 66 S CB -1.227 61.946 63.200 -0.045 0.000 1.005 66 S HN 0.270 nan 8.310 nan 0.000 0.443 67 P HA -0.037 nan 4.420 nan 0.000 0.219 67 P C 1.069 178.337 177.300 -0.052 0.000 1.146 67 P CA 0.900 63.967 63.100 -0.055 0.000 0.808 67 P CB -0.104 31.557 31.700 -0.066 0.000 0.779 68 L N -2.128 119.061 121.223 -0.058 0.000 2.395 68 L HA 0.001 4.304 4.340 -0.063 0.000 0.218 68 L C 0.747 177.589 176.870 -0.048 0.000 1.130 68 L CA 0.048 54.855 54.840 -0.055 0.000 0.826 68 L CB -0.602 41.419 42.059 -0.063 0.000 0.941 68 L HN -0.220 nan 8.230 nan 0.000 0.451 69 V N 1.488 121.376 119.914 -0.045 0.000 2.673 69 V HA -0.052 4.030 4.120 -0.063 0.000 0.303 69 V C 0.721 176.794 176.094 -0.036 0.000 1.046 69 V CA 0.550 62.826 62.300 -0.040 0.000 1.126 69 V CB 0.788 32.589 31.823 -0.037 0.000 0.934 69 V HN 0.496 nan 8.190 nan 0.000 0.487 70 D N 2.003 122.382 120.400 -0.034 0.000 2.653 70 D HA -0.162 4.440 4.640 -0.063 0.000 0.184 70 D C 0.936 177.218 176.300 -0.030 0.000 0.993 70 D CA 1.671 55.653 54.000 -0.030 0.000 1.027 70 D CB -1.177 39.607 40.800 -0.027 0.000 1.089 70 D HN 0.765 nan 8.370 nan 0.000 0.447 71 G N 0.395 109.175 108.800 -0.034 0.000 3.380 71 G HA2 0.324 4.247 3.960 -0.063 0.000 0.188 71 G HA3 0.324 4.247 3.960 -0.063 0.000 0.188 71 G C 1.237 176.115 174.900 -0.037 0.000 1.892 71 G CA 0.319 45.399 45.100 -0.033 0.000 0.912 71 G HN 0.186 nan 8.290 nan 0.000 0.609 72 L N 0.118 121.316 121.223 -0.042 0.000 2.042 72 L HA 0.100 4.402 4.340 -0.063 0.000 0.210 72 L C 1.001 177.836 176.870 -0.058 0.000 1.076 72 L CA 1.161 55.970 54.840 -0.051 0.000 0.749 72 L CB -0.340 41.685 42.059 -0.056 0.000 0.893 72 L HN 0.045 nan 8.230 nan 0.000 0.432 73 V N 0.755 120.635 119.914 -0.057 0.000 2.465 73 V HA 0.126 4.209 4.120 -0.063 0.000 0.279 73 V C 0.467 176.530 176.094 -0.051 0.000 1.045 73 V CA -0.086 62.178 62.300 -0.060 0.000 0.938 73 V CB 1.307 33.095 31.823 -0.060 0.000 0.986 73 V HN 0.272 nan 8.190 nan 0.000 0.467 74 D N 2.150 122.519 120.400 -0.053 0.000 2.355 74 D HA 0.131 4.733 4.640 -0.063 0.000 0.206 74 D C 0.552 176.826 176.300 -0.043 0.000 1.010 74 D CA 0.441 54.414 54.000 -0.045 0.000 0.875 74 D CB 0.727 41.500 40.800 -0.045 0.000 0.966 74 D HN 0.655 nan 8.370 nan 0.000 0.512 75 E N 0.239 120.410 120.200 -0.048 0.000 2.335 75 E HA 0.444 4.756 4.350 -0.063 0.000 0.280 75 E C -2.077 174.496 176.600 -0.046 0.000 0.918 75 E CA -0.831 55.542 56.400 -0.045 0.000 0.765 75 E CB 1.808 31.479 29.700 -0.048 0.000 1.218 75 E HN -0.075 nan 8.360 nan 0.000 0.425 76 L N 6.390 127.591 121.223 -0.036 0.000 2.439 76 L HA 0.602 4.905 4.340 -0.063 0.000 0.270 76 L C -1.484 175.374 176.870 -0.019 0.000 0.972 76 L CA -0.447 54.375 54.840 -0.030 0.000 0.836 76 L CB 1.384 43.426 42.059 -0.028 0.000 1.255 76 L HN 0.580 nan 8.230 nan 0.000 0.404 77 I N 2.568 123.132 120.570 -0.010 0.000 2.740 77 I HA 0.729 4.862 4.170 -0.063 0.000 0.303 77 I C -1.319 174.809 176.117 0.018 0.000 1.044 77 I CA -1.066 60.235 61.300 0.001 0.000 1.064 77 I CB 2.336 40.336 38.000 -0.000 0.000 1.249 77 I HN 0.293 nan 8.210 nan 0.000 0.433 78 V N 5.860 125.785 119.914 0.018 0.000 2.350 78 V HA 0.307 4.390 4.120 -0.063 0.000 0.276 78 V C -0.012 176.100 176.094 0.030 0.000 1.028 78 V CA -0.450 61.867 62.300 0.028 0.000 0.860 78 V CB 1.355 33.191 31.823 0.021 0.000 0.990 78 V HN 0.571 nan 8.190 nan 0.000 0.453 79 L N 4.817 126.066 121.223 0.044 0.000 2.282 79 L HA 0.391 4.693 4.340 -0.063 0.000 0.287 79 L C 0.069 176.960 176.870 0.035 0.000 1.075 79 L CA -0.193 54.670 54.840 0.038 0.000 0.839 79 L CB 0.726 42.815 42.059 0.050 0.000 1.219 79 L HN 0.673 nan 8.230 nan 0.000 0.434 80 D N 1.899 122.314 120.400 0.026 0.000 2.312 80 D HA 0.122 4.725 4.640 -0.063 0.000 0.252 80 D C -0.046 176.268 176.300 0.024 0.000 1.150 80 D CA 0.042 54.056 54.000 0.025 0.000 0.870 80 D CB 1.155 41.966 40.800 0.019 0.000 1.153 80 D HN 0.384 nan 8.370 nan 0.000 0.457 81 S N 2.590 118.306 115.700 0.027 0.000 2.481 81 S HA 0.454 4.887 4.470 -0.063 0.000 0.243 81 S C 0.969 175.581 174.600 0.020 0.000 1.152 81 S CA -0.217 57.998 58.200 0.024 0.000 1.168 81 S CB 0.454 63.669 63.200 0.025 0.000 0.835 81 S HN 0.803 nan 8.310 nan 0.000 0.474 82 G N 1.196 110.007 108.800 0.018 0.000 2.140 82 G HA2 -0.235 3.687 3.960 -0.063 0.000 0.211 82 G HA3 -0.235 3.687 3.960 -0.063 0.000 0.211 82 G C 0.043 174.952 174.900 0.016 0.000 1.013 82 G CA -0.342 44.767 45.100 0.015 0.000 0.705 82 G HN 0.483 nan 8.290 nan 0.000 0.508 83 S N 0.114 115.826 115.700 0.019 0.000 2.552 83 S HA 0.385 4.817 4.470 -0.063 0.000 0.289 83 S C 1.634 176.243 174.600 0.015 0.000 1.304 83 S CA 0.860 59.072 58.200 0.020 0.000 1.063 83 S CB 1.098 64.311 63.200 0.021 0.000 0.848 83 S HN 1.154 nan 8.310 nan 0.000 0.499 84 T N -1.583 112.981 114.554 0.016 0.000 3.044 84 T HA 0.125 4.437 4.350 -0.063 0.000 0.260 84 T C 0.320 175.027 174.700 0.012 0.000 1.019 84 T CA -0.213 61.894 62.100 0.012 0.000 0.921 84 T CB -0.101 68.773 68.868 0.010 0.000 1.053 84 T HN 0.640 nan 8.240 nan 0.000 0.533 85 D N 1.161 121.570 120.400 0.015 0.000 2.475 85 D HA 0.164 4.767 4.640 -0.063 0.000 0.286 85 D C 0.066 176.373 176.300 0.012 0.000 1.205 85 D CA -0.643 53.366 54.000 0.014 0.000 1.092 85 D CB -0.073 40.738 40.800 0.018 0.000 1.147 85 D HN -0.134 nan 8.370 nan 0.000 0.575 86 D N -1.181 119.226 120.400 0.012 0.000 2.434 86 D HA 0.096 4.698 4.640 -0.063 0.000 0.232 86 D C 0.901 177.207 176.300 0.010 0.000 1.166 86 D CA 0.098 54.104 54.000 0.009 0.000 0.830 86 D CB 0.032 40.837 40.800 0.008 0.000 0.960 86 D HN 0.303 nan 8.370 nan 0.000 0.497 87 T N 0.241 114.804 114.554 0.014 0.000 2.708 87 T HA -0.182 4.131 4.350 -0.063 0.000 0.266 87 T C 1.815 176.522 174.700 0.012 0.000 1.037 87 T CA 1.115 63.224 62.100 0.015 0.000 1.146 87 T CB 0.151 69.032 68.868 0.021 0.000 0.865 87 T HN 0.341 nan 8.240 nan 0.000 0.435 88 E N 0.204 120.410 120.200 0.011 0.000 2.051 88 E HA -0.138 4.175 4.350 -0.063 0.000 0.192 88 E C 2.188 178.791 176.600 0.005 0.000 0.991 88 E CA 0.978 57.383 56.400 0.008 0.000 0.799 88 E CB -0.190 29.515 29.700 0.007 0.000 0.748 88 E HN 0.311 nan 8.360 nan 0.000 0.449 89 I N 1.265 121.837 120.570 0.004 0.000 2.315 89 I HA -0.206 3.926 4.170 -0.063 0.000 0.248 89 I C 2.198 178.316 176.117 0.001 0.000 1.117 89 I CA 1.298 62.599 61.300 0.002 0.000 1.404 89 I CB -0.128 37.873 38.000 0.002 0.000 1.071 89 I HN 0.044 nan 8.210 nan 0.000 0.419 90 R N 0.059 120.560 120.500 0.002 0.000 2.092 90 R HA -0.038 4.264 4.340 -0.063 0.000 0.231 90 R C 2.260 178.560 176.300 -0.000 0.000 1.119 90 R CA 1.254 57.355 56.100 0.001 0.000 0.970 90 R CB -0.573 29.729 30.300 0.003 0.000 0.864 90 R HN 0.427 nan 8.270 nan 0.000 0.440 91 A N 1.458 124.279 122.820 0.002 0.000 1.898 91 A HA -0.106 4.177 4.320 -0.063 0.000 0.216 91 A C 2.157 179.739 177.584 -0.002 0.000 1.181 91 A CA 1.029 53.067 52.037 0.002 0.000 0.620 91 A CB -0.426 18.578 19.000 0.006 0.000 0.819 91 A HN 0.141 nan 8.150 nan 0.000 0.442 92 I N -0.077 120.492 120.570 -0.002 0.000 2.208 92 I HA -0.301 3.832 4.170 -0.063 0.000 0.245 92 I C 2.851 178.964 176.117 -0.007 0.000 1.097 92 I CA 1.172 62.470 61.300 -0.004 0.000 1.363 92 I CB -0.287 37.711 38.000 -0.004 0.000 1.051 92 I HN 0.357 nan 8.210 nan 0.000 0.413 93 A N -0.586 122.230 122.820 -0.006 0.000 2.121 93 A HA -0.105 4.177 4.320 -0.063 0.000 0.218 93 A C 2.222 179.800 177.584 -0.010 0.000 1.154 93 A CA 1.448 53.480 52.037 -0.008 0.000 0.679 93 A CB -0.382 18.614 19.000 -0.006 0.000 0.795 93 A HN 0.362 nan 8.150 nan 0.000 0.458 94 S N -1.303 114.391 115.700 -0.011 0.000 2.605 94 S HA 0.371 4.804 4.470 -0.063 0.000 0.217 94 S C 1.274 175.865 174.600 -0.016 0.000 0.958 94 S CA 0.610 58.802 58.200 -0.014 0.000 0.919 94 S CB -0.047 63.145 63.200 -0.014 0.000 0.780 94 S HN 1.508 nan 8.310 nan 0.000 0.507 95 G N 1.386 110.178 108.800 -0.014 0.000 2.147 95 G HA2 -0.183 3.740 3.960 -0.063 0.000 0.244 95 G HA3 -0.183 3.740 3.960 -0.063 0.000 0.244 95 G C 0.055 174.946 174.900 -0.015 0.000 1.005 95 G CA 0.044 45.135 45.100 -0.015 0.000 0.713 95 G HN 0.811 nan 8.290 nan 0.000 0.515 96 A N -0.281 122.532 122.820 -0.012 0.000 2.306 96 A HA 0.810 5.092 4.320 -0.063 0.000 0.314 96 A C 0.634 178.212 177.584 -0.009 0.000 1.164 96 A CA -0.030 52.001 52.037 -0.011 0.000 0.822 96 A CB 0.588 19.584 19.000 -0.007 0.000 1.130 96 A HN 0.811 nan 8.150 nan 0.000 0.496 97 R N 2.045 122.538 120.500 -0.010 0.000 2.370 97 R HA 0.389 4.691 4.340 -0.063 0.000 0.309 97 R C -1.330 174.967 176.300 -0.005 0.000 1.059 97 R CA -0.005 56.089 56.100 -0.009 0.000 0.981 97 R CB 0.199 30.491 30.300 -0.013 0.000 0.972 97 R HN 0.420 nan 8.270 nan 0.000 0.437 98 V N 6.267 126.179 119.914 -0.003 0.000 2.347 98 V HA 0.276 4.358 4.120 -0.063 0.000 0.280 98 V C -0.360 175.734 176.094 -0.001 0.000 1.021 98 V CA -0.693 61.607 62.300 0.001 0.000 0.847 98 V CB 1.642 33.466 31.823 0.003 0.000 0.990 98 V HN 0.525 nan 8.190 nan 0.000 0.444 99 V N 4.471 124.386 119.914 0.001 0.000 2.417 99 V HA 0.499 4.581 4.120 -0.063 0.000 0.291 99 V C 0.476 176.571 176.094 0.002 0.000 1.024 99 V CA -0.481 61.817 62.300 -0.003 0.000 0.861 99 V CB 1.908 33.726 31.823 -0.009 0.000 0.985 99 V HN 0.976 nan 8.190 nan 0.000 0.436 100 S N 4.762 120.462 115.700 0.000 0.000 2.632 100 S HA 0.367 4.799 4.470 -0.063 0.000 0.267 100 S C 1.021 175.623 174.600 0.003 0.000 1.276 100 S CA -0.555 57.648 58.200 0.004 0.000 0.998 100 S CB 1.023 64.226 63.200 0.004 0.000 0.953 100 S HN 0.634 nan 8.310 nan 0.000 0.547 101 R N 0.633 121.140 120.500 0.010 0.000 2.105 101 R HA -0.119 4.184 4.340 -0.063 0.000 0.239 101 R C 2.020 178.324 176.300 0.008 0.000 1.135 101 R CA 1.933 58.042 56.100 0.015 0.000 0.967 101 R CB -0.454 29.864 30.300 0.029 0.000 0.861 101 R HN 0.718 nan 8.270 nan 0.000 0.442 102 E N 0.836 121.040 120.200 0.007 0.000 2.031 102 E HA -0.188 4.125 4.350 -0.063 0.000 0.193 102 E C 2.023 178.618 176.600 -0.008 0.000 0.994 102 E CA 1.327 57.729 56.400 0.003 0.000 0.800 102 E CB -0.152 29.551 29.700 0.004 0.000 0.752 102 E HN 0.367 nan 8.360 nan 0.000 0.447 103 Q N 0.244 120.038 119.800 -0.011 0.000 2.181 103 Q HA -0.120 4.182 4.340 -0.063 0.000 0.205 103 Q C 2.176 178.156 176.000 -0.033 0.000 0.980 103 Q CA 1.306 57.098 55.803 -0.019 0.000 0.862 103 Q CB -0.277 28.451 28.738 -0.016 0.000 0.905 103 Q HN 0.294 nan 8.270 nan 0.000 0.429 104 A N 0.405 123.202 122.820 -0.039 0.000 1.930 104 A HA -0.041 4.241 4.320 -0.063 0.000 0.217 104 A C 1.043 178.570 177.584 -0.095 0.000 1.175 104 A CA 0.879 52.876 52.037 -0.068 0.000 0.627 104 A CB 0.210 19.168 19.000 -0.071 0.000 0.815 104 A HN 0.285 nan 8.150 nan 0.000 0.443 105 L N -0.995 120.185 121.223 -0.073 0.000 2.490 105 L HA 0.391 4.694 4.340 -0.063 0.000 0.261 105 L C -2.491 174.363 176.870 -0.027 0.000 1.232 105 L CA -1.210 53.585 54.840 -0.076 0.000 0.892 105 L CB 1.758 43.743 42.059 -0.122 0.000 1.085 105 L HN -0.078 nan 8.230 nan 0.000 0.491 106 P HA -0.104 nan 4.420 nan 0.000 0.221 106 P C 1.017 178.319 177.300 0.003 0.000 1.150 106 P CA 0.966 64.061 63.100 -0.008 0.000 0.800 106 P CB 0.240 31.933 31.700 -0.012 0.000 0.787 107 E N -0.231 119.970 120.200 0.003 0.000 2.358 107 E HA -0.016 4.297 4.350 -0.063 0.000 0.195 107 E C 0.141 176.759 176.600 0.030 0.000 1.010 107 E CA 0.651 57.059 56.400 0.013 0.000 0.856 107 E CB -0.482 29.223 29.700 0.009 0.000 0.795 107 E HN 0.078 nan 8.360 nan 0.000 0.504 108 V N 3.324 123.266 119.914 0.045 0.000 2.384 108 V HA 0.285 4.367 4.120 -0.063 0.000 0.287 108 V C -2.269 173.864 176.094 0.065 0.000 1.020 108 V CA -2.056 60.289 62.300 0.074 0.000 0.850 108 V CB 1.408 33.317 31.823 0.143 0.000 0.987 108 V HN -0.009 nan 8.190 nan 0.000 0.436 109 P HA 0.069 nan 4.420 nan 0.000 0.269 109 P C -0.473 176.856 177.300 0.049 0.000 1.211 109 P CA -0.015 63.108 63.100 0.038 0.000 0.781 109 P CB 0.428 32.144 31.700 0.026 0.000 0.877 110 V N 3.543 123.480 119.914 0.039 0.000 2.465 110 V HA 0.243 4.326 4.120 -0.063 0.000 0.279 110 V C 0.911 177.022 176.094 0.029 0.000 1.045 110 V CA -0.181 62.146 62.300 0.044 0.000 0.938 110 V CB 0.584 32.428 31.823 0.034 0.000 0.986 110 V HN 0.451 nan 8.190 nan 0.000 0.467 111 R N 4.764 125.283 120.500 0.031 0.000 2.536 111 R HA 0.490 4.792 4.340 -0.063 0.000 0.279 111 R C -2.451 173.852 176.300 0.005 0.000 1.001 111 R CA -1.612 54.493 56.100 0.008 0.000 1.027 111 R CB 1.064 31.359 30.300 -0.008 0.000 1.096 111 R HN 0.465 nan 8.270 nan 0.000 0.502 112 P HA 0.273 nan 4.420 nan 0.000 0.274 112 P C -0.591 176.686 177.300 -0.038 0.000 1.246 112 P CA -0.152 62.938 63.100 -0.018 0.000 0.795 112 P CB 0.822 32.510 31.700 -0.020 0.000 1.006 113 G N -0.158 108.603 108.800 -0.065 0.000 2.617 113 G HA2 -0.136 3.787 3.960 -0.063 0.000 0.686 113 G HA3 -0.136 3.787 3.960 -0.063 0.000 0.686 113 G C 0.371 175.213 174.900 -0.097 0.000 1.214 113 G CA -0.105 44.917 45.100 -0.129 0.000 0.796 113 G HN 0.606 nan 8.290 nan 0.000 0.654 114 K N 0.230 120.533 120.400 -0.162 0.000 2.026 114 K HA -0.043 4.239 4.320 -0.063 0.000 0.208 114 K C 2.745 179.357 176.600 0.020 0.000 1.048 114 K CA 2.383 58.635 56.287 -0.059 0.000 0.929 114 K CB -0.747 31.725 32.500 -0.047 0.000 0.713 114 K HN 0.993 nan 8.250 nan 0.000 0.439 115 G N 1.090 109.908 108.800 0.031 0.000 2.505 115 G HA2 -0.369 3.554 3.960 -0.063 0.000 0.220 115 G HA3 -0.369 3.554 3.960 -0.063 0.000 0.220 115 G C 1.354 176.369 174.900 0.193 0.000 1.145 115 G CA 1.476 46.660 45.100 0.139 0.000 0.761 115 G HN 0.516 nan 8.290 nan 0.000 0.571 116 E N 0.876 121.139 120.200 0.106 0.000 2.051 116 E HA -0.003 4.309 4.350 -0.063 0.000 0.192 116 E C 2.717 179.419 176.600 0.171 0.000 0.991 116 E CA 1.647 58.131 56.400 0.140 0.000 0.799 116 E CB -0.597 29.148 29.700 0.074 0.000 0.748 116 E HN 0.314 nan 8.360 nan 0.000 0.449 117 A N 0.150 123.030 122.820 0.099 0.000 1.877 117 A HA -0.151 4.132 4.320 -0.063 0.000 0.216 117 A C 2.117 179.743 177.584 0.070 0.000 1.186 117 A CA 1.560 53.640 52.037 0.072 0.000 0.620 117 A CB -0.745 18.283 19.000 0.046 0.000 0.822 117 A HN 0.332 nan 8.150 nan 0.000 0.443 118 L N -2.298 118.970 121.223 0.076 0.000 2.046 118 L HA -0.132 4.170 4.340 -0.063 0.000 0.208 118 L C 2.201 179.095 176.870 0.039 0.000 1.077 118 L CA 1.639 56.499 54.840 0.035 0.000 0.747 118 L CB -1.193 40.858 42.059 -0.013 0.000 0.896 118 L HN 0.755 nan 8.230 nan 0.000 0.432 119 W N 0.785 121.928 121.300 -0.262 0.000 2.354 119 W HA -0.185 4.437 4.660 -0.063 0.000 0.315 119 W C 2.789 179.111 176.519 -0.329 0.000 1.206 119 W CA 1.579 58.506 57.345 -0.697 0.000 1.290 119 W CB -0.245 28.890 29.460 -0.542 0.000 1.152 119 W HN -0.017 nan 8.180 nan 0.000 0.489 120 R N 0.329 120.752 120.500 -0.128 0.000 2.117 120 R HA -0.208 4.095 4.340 -0.063 0.000 0.243 120 R C 2.547 178.709 176.300 -0.230 0.000 1.143 120 R CA 2.184 58.126 56.100 -0.263 0.000 0.968 120 R CB -1.012 29.259 30.300 -0.048 0.000 0.863 120 R HN 0.353 nan 8.270 nan 0.000 0.444 121 S N 0.997 116.641 115.700 -0.093 0.000 2.419 121 S HA -0.113 4.319 4.470 -0.063 0.000 0.235 121 S C 1.978 176.542 174.600 -0.060 0.000 1.019 121 S CA 0.963 59.152 58.200 -0.018 0.000 0.982 121 S CB -0.423 62.856 63.200 0.132 0.000 0.789 121 S HN 0.272 nan 8.310 nan 0.000 0.490 122 L N 0.760 121.896 121.223 -0.147 0.000 2.191 122 L HA 0.009 4.312 4.340 -0.063 0.000 0.212 122 L C 3.003 179.752 176.870 -0.202 0.000 1.103 122 L CA 1.149 55.892 54.840 -0.162 0.000 0.769 122 L CB -0.688 41.219 42.059 -0.254 0.000 0.908 122 L HN 0.513 nan 8.230 nan 0.000 0.438 123 A N -0.479 122.176 122.820 -0.276 0.000 2.132 123 A HA 0.250 4.532 4.320 -0.063 0.000 0.213 123 A C 2.151 179.648 177.584 -0.146 0.000 1.154 123 A CA 0.971 52.868 52.037 -0.233 0.000 0.753 123 A CB -0.209 18.608 19.000 -0.305 0.000 0.826 123 A HN 0.323 nan 8.150 nan 0.000 0.469 124 A N -0.370 122.378 122.820 -0.120 0.000 2.348 124 A HA 0.437 4.720 4.320 -0.063 0.000 0.224 124 A C 1.055 178.603 177.584 -0.060 0.000 1.227 124 A CA 0.934 52.924 52.037 -0.078 0.000 0.885 124 A CB -0.373 18.591 19.000 -0.061 0.000 0.933 124 A HN 0.545 nan 8.150 nan 0.000 0.506 125 T N -3.762 110.753 114.554 -0.065 0.000 2.864 125 T HA 0.589 4.902 4.350 -0.063 0.000 0.289 125 T C 0.162 174.826 174.700 -0.061 0.000 1.082 125 T CA 0.177 62.242 62.100 -0.057 0.000 1.009 125 T CB 1.661 70.495 68.868 -0.056 0.000 1.234 125 T HN 0.497 nan 8.240 nan 0.000 0.526 126 S N -1.767 113.899 115.700 -0.057 0.000 3.067 126 S HA 0.419 4.852 4.470 -0.063 0.000 0.253 126 S C 0.832 175.401 174.600 -0.050 0.000 0.942 126 S CA -0.380 57.789 58.200 -0.052 0.000 1.197 126 S CB -0.303 62.870 63.200 -0.045 0.000 1.143 126 S HN 1.222 nan 8.310 nan 0.000 0.638 127 G N 1.078 109.842 108.800 -0.060 0.000 2.483 127 G HA2 0.364 4.286 3.960 -0.063 0.000 0.248 127 G HA3 0.364 4.286 3.960 -0.063 0.000 0.248 127 G C 0.207 175.072 174.900 -0.057 0.000 1.248 127 G CA -0.277 44.785 45.100 -0.063 0.000 0.838 127 G HN 0.184 nan 8.290 nan 0.000 0.566 128 D N 0.426 120.796 120.400 -0.051 0.000 2.264 128 D HA -0.046 4.556 4.640 -0.063 0.000 0.208 128 D C 0.962 177.233 176.300 -0.048 0.000 0.966 128 D CA 1.092 55.068 54.000 -0.041 0.000 0.864 128 D CB 0.451 41.229 40.800 -0.036 0.000 0.933 128 D HN 0.276 nan 8.370 nan 0.000 0.499 129 I N 0.675 121.203 120.570 -0.070 0.000 2.569 129 I HA 0.227 4.359 4.170 -0.063 0.000 0.296 129 I C -0.688 175.348 176.117 -0.135 0.000 1.028 129 I CA -0.846 60.399 61.300 -0.091 0.000 1.082 129 I CB 2.916 40.857 38.000 -0.098 0.000 1.264 129 I HN -0.400 nan 8.210 nan 0.000 0.429 130 V N 6.300 126.102 119.914 -0.187 0.000 2.531 130 V HA 0.442 4.525 4.120 -0.063 0.000 0.301 130 V C -0.304 175.500 176.094 -0.484 0.000 1.034 130 V CA -0.703 61.394 62.300 -0.339 0.000 0.865 130 V CB 2.067 33.657 31.823 -0.387 0.000 0.995 130 V HN 0.388 nan 8.190 nan 0.000 0.424 131 V N 4.833 124.457 119.914 -0.483 0.000 2.459 131 V HA 0.566 4.648 4.120 -0.063 0.000 0.295 131 V C -0.803 174.972 176.094 -0.532 0.000 1.029 131 V CA -0.509 61.535 62.300 -0.427 0.000 0.874 131 V CB 1.568 33.267 31.823 -0.207 0.000 0.985 131 V HN 0.649 nan 8.190 nan 0.000 0.438 132 F N 4.851 124.638 119.950 -0.272 0.000 2.427 132 F HA 0.667 5.157 4.527 -0.062 0.000 0.346 132 F C 0.022 175.700 175.800 -0.203 0.000 1.120 132 F CA -0.961 56.862 58.000 -0.294 0.000 1.033 132 F CB 1.462 40.126 39.000 -0.560 0.000 1.126 132 F HN 0.158 nan 8.300 nan 0.000 0.462 133 I N 2.712 123.354 120.570 0.121 0.000 2.498 133 I HA 0.241 4.374 4.170 -0.063 0.000 0.290 133 I C -0.579 175.620 176.117 0.136 0.000 1.032 133 I CA -0.761 60.618 61.300 0.131 0.000 1.073 133 I CB 1.724 39.811 38.000 0.144 0.000 1.251 133 I HN 0.401 nan 8.210 nan 0.000 0.426 134 D N 3.271 123.757 120.400 0.143 0.000 2.382 134 D HA 0.134 4.736 4.640 -0.063 0.000 0.245 134 D C 0.963 177.329 176.300 0.110 0.000 1.120 134 D CA 0.268 54.342 54.000 0.122 0.000 0.890 134 D CB 1.316 42.186 40.800 0.117 0.000 1.201 134 D HN 0.374 nan 8.370 nan 0.000 0.433 135 S N 0.632 116.386 115.700 0.091 0.000 2.603 135 S HA -0.091 4.341 4.470 -0.063 0.000 0.220 135 S C 1.083 175.721 174.600 0.064 0.000 0.967 135 S CA 0.045 58.288 58.200 0.073 0.000 0.920 135 S CB 0.077 63.315 63.200 0.063 0.000 0.773 135 S HN 0.534 nan 8.310 nan 0.000 0.529 136 D N 0.653 121.094 120.400 0.068 0.000 2.349 136 D HA 0.034 4.636 4.640 -0.063 0.000 0.214 136 D C 0.294 176.624 176.300 0.050 0.000 1.063 136 D CA -0.183 53.850 54.000 0.054 0.000 0.847 136 D CB -0.208 40.624 40.800 0.053 0.000 0.933 136 D HN 0.270 nan 8.370 nan 0.000 0.513 137 L N 1.577 122.842 121.223 0.070 0.000 2.559 137 L HA 0.014 4.316 4.340 -0.063 0.000 0.274 137 L C 0.639 177.543 176.870 0.057 0.000 1.205 137 L CA 0.020 54.911 54.840 0.084 0.000 0.907 137 L CB 0.660 42.817 42.059 0.162 0.000 1.153 137 L HN -0.030 nan 8.230 nan 0.000 0.490 138 I N 5.132 125.729 120.570 0.045 0.000 2.363 138 I HA 0.007 4.140 4.170 -0.063 0.000 0.292 138 I C 0.236 176.368 176.117 0.025 0.000 1.075 138 I CA -0.093 61.224 61.300 0.029 0.000 1.333 138 I CB 0.087 38.101 38.000 0.022 0.000 1.415 138 I HN 0.676 nan 8.210 nan 0.000 0.502 139 N N 5.816 124.515 118.700 -0.001 0.000 2.620 139 N HA -0.150 4.553 4.740 -0.063 0.000 0.293 139 N C -2.362 173.109 175.510 -0.066 0.000 1.178 139 N CA 0.165 53.193 53.050 -0.036 0.000 0.750 139 N CB -0.795 37.675 38.487 -0.029 0.000 0.949 139 N HN 0.377 nan 8.380 nan 0.000 0.555 140 P HA 0.064 nan 4.420 nan 0.000 0.274 140 P C 0.206 177.146 177.300 -0.600 0.000 1.237 140 P CA -0.009 62.871 63.100 -0.367 0.000 0.793 140 P CB 0.599 32.122 31.700 -0.294 0.000 0.977 141 H N 2.773 121.109 119.070 -1.224 0.000 2.582 141 H HA 0.126 4.644 4.556 -0.063 0.000 0.345 141 H C -1.655 173.210 175.328 -0.772 0.000 1.104 141 H CA -1.650 53.922 56.048 -0.793 0.000 1.390 141 H CB 0.939 30.404 29.762 -0.496 0.000 1.461 141 H HN 0.189 nan 8.280 nan 0.000 0.551 142 P HA -0.017 nan 4.420 nan 0.000 0.239 142 P C 0.994 178.117 177.300 -0.295 0.000 1.184 142 P CA 0.786 63.634 63.100 -0.419 0.000 0.760 142 P CB 0.179 31.631 31.700 -0.414 0.000 0.884 143 L N -3.224 117.868 121.223 -0.219 0.000 2.640 143 L HA 0.141 4.444 4.340 -0.063 0.000 0.230 143 L C 1.591 178.126 176.870 -0.557 0.000 1.123 143 L CA -0.193 54.278 54.840 -0.615 0.000 0.900 143 L CB -0.452 40.825 42.059 -1.303 0.000 1.146 143 L HN -0.114 nan 8.230 nan 0.000 0.484 144 F N 0.644 120.398 119.950 -0.327 0.000 2.043 144 F HA -0.270 4.219 4.527 -0.063 0.000 0.297 144 F C 2.465 178.230 175.800 -0.059 0.000 1.118 144 F CA 1.455 59.411 58.000 -0.072 0.000 1.202 144 F CB -1.112 37.903 39.000 0.025 0.000 0.965 144 F HN -0.163 nan 8.300 nan 0.000 0.482 145 V N 0.660 120.637 119.914 0.105 0.000 2.255 145 V HA -0.236 3.847 4.120 -0.063 0.000 0.247 145 V C -0.268 175.801 176.094 -0.043 0.000 1.051 145 V CA 2.277 64.582 62.300 0.009 0.000 1.018 145 V CB -1.854 29.951 31.823 -0.030 0.000 0.641 145 V HN 0.160 nan 8.190 nan 0.000 0.445 146 P HA -0.149 nan 4.420 nan 0.000 0.215 146 P C 1.398 178.717 177.300 0.032 0.000 1.153 146 P CA 1.532 64.583 63.100 -0.082 0.000 0.853 146 P CB -0.135 31.494 31.700 -0.118 0.000 0.788 147 W N -0.715 120.612 121.300 0.045 0.000 2.388 147 W HA 0.030 4.652 4.660 -0.065 0.000 0.294 147 W C 2.183 178.618 176.519 -0.139 0.000 1.212 147 W CA 0.594 57.977 57.345 0.063 0.000 1.271 147 W CB -1.569 27.953 29.460 0.102 0.000 1.126 147 W HN -0.038 nan 8.180 nan 0.000 0.535 148 L N -0.646 120.630 121.223 0.089 0.000 2.056 148 L HA -0.175 4.127 4.340 -0.063 0.000 0.207 148 L C 2.239 179.005 176.870 -0.173 0.000 1.078 148 L CA 0.802 55.619 54.840 -0.038 0.000 0.749 148 L CB -1.185 40.869 42.059 -0.009 0.000 0.901 148 L HN -0.292 nan 8.230 nan 0.000 0.433 149 V N 0.144 119.937 119.914 -0.202 0.000 2.970 149 V HA -0.125 3.957 4.120 -0.063 0.000 0.260 149 V C 2.440 178.235 176.094 -0.498 0.000 1.100 149 V CA 1.359 63.494 62.300 -0.275 0.000 1.122 149 V CB -0.826 30.871 31.823 -0.210 0.000 0.721 149 V HN 0.568 nan 8.190 nan 0.000 0.483 150 G N 1.269 109.583 108.800 -0.810 0.000 2.812 150 G HA2 -0.281 3.641 3.960 -0.063 0.000 0.218 150 G HA3 -0.281 3.641 3.960 -0.063 0.000 0.218 150 G C -0.220 173.939 174.900 -1.234 0.000 1.287 150 G CA 1.471 45.523 45.100 -1.748 0.000 0.796 150 G HN 0.479 nan 8.290 nan 0.000 0.649 151 P HA -0.049 nan 4.420 nan 0.000 0.218 151 P C 1.989 179.118 177.300 -0.285 0.000 1.148 151 P CA 0.562 63.319 63.100 -0.572 0.000 0.822 151 P CB -0.079 31.243 31.700 -0.631 0.000 0.784 152 L N -1.632 119.420 121.223 -0.284 0.000 2.083 152 L HA -0.144 4.158 4.340 -0.063 0.000 0.209 152 L C 2.324 179.104 176.870 -0.151 0.000 1.083 152 L CA 1.783 56.523 54.840 -0.167 0.000 0.752 152 L CB -1.468 40.497 42.059 -0.157 0.000 0.899 152 L HN 0.004 nan 8.230 nan 0.000 0.433 153 L N -1.911 119.176 121.223 -0.226 0.000 2.145 153 L HA -0.068 4.235 4.340 -0.063 0.000 0.201 153 L C 2.407 179.212 176.870 -0.108 0.000 1.075 153 L CA 1.378 56.115 54.840 -0.172 0.000 0.773 153 L CB -0.705 41.220 42.059 -0.223 0.000 0.936 153 L HN 0.380 nan 8.230 nan 0.000 0.451 154 T N -2.667 111.811 114.554 -0.126 0.000 2.939 154 T HA 0.100 4.412 4.350 -0.063 0.000 0.254 154 T C 1.288 176.047 174.700 0.098 0.000 1.041 154 T CA 0.468 62.587 62.100 0.031 0.000 1.142 154 T CB -0.655 68.319 68.868 0.175 0.000 0.874 154 T HN 0.219 nan 8.240 nan 0.000 0.452 155 G N 1.703 110.563 108.800 0.100 0.000 2.529 155 G HA2 0.471 4.393 3.960 -0.063 0.000 0.277 155 G HA3 0.471 4.393 3.960 -0.063 0.000 0.277 155 G C -0.595 174.360 174.900 0.092 0.000 1.383 155 G CA -0.481 44.713 45.100 0.157 0.000 1.050 155 G HN 0.793 nan 8.290 nan 0.000 0.526 156 E N -2.585 117.675 120.200 0.101 0.000 2.363 156 E HA 0.457 4.770 4.350 -0.063 0.000 0.281 156 E C 0.207 176.849 176.600 0.069 0.000 0.953 156 E CA -0.649 55.792 56.400 0.067 0.000 0.778 156 E CB 1.080 30.817 29.700 0.062 0.000 1.220 156 E HN 1.633 nan 8.360 nan 0.000 0.431 157 G N 2.115 110.945 108.800 0.050 0.000 2.184 157 G HA2 -0.239 3.683 3.960 -0.063 0.000 0.264 157 G HA3 -0.239 3.683 3.960 -0.063 0.000 0.264 157 G C 0.150 175.084 174.900 0.057 0.000 0.975 157 G CA 0.288 45.417 45.100 0.049 0.000 0.642 157 G HN 0.517 nan 8.290 nan 0.000 0.536 158 I N 1.051 121.659 120.570 0.063 0.000 2.371 158 I HA 0.267 4.400 4.170 -0.063 0.000 0.290 158 I C 1.080 177.220 176.117 0.037 0.000 1.028 158 I CA 0.213 61.552 61.300 0.064 0.000 1.345 158 I CB 1.357 39.399 38.000 0.070 0.000 1.407 158 I HN 0.170 nan 8.210 nan 0.000 0.501 159 Q N 4.431 124.259 119.800 0.047 0.000 2.322 159 Q HA 0.243 4.545 4.340 -0.063 0.000 0.250 159 Q C -0.416 175.618 176.000 0.057 0.000 0.853 159 Q CA 0.048 55.877 55.803 0.043 0.000 0.951 159 Q CB 1.668 30.435 28.738 0.049 0.000 1.114 159 Q HN 0.508 nan 8.270 nan 0.000 0.523 160 L N 0.534 121.797 121.223 0.068 0.000 2.436 160 L HA 0.569 4.872 4.340 -0.063 0.000 0.268 160 L C -1.506 175.416 176.870 0.086 0.000 0.974 160 L CA -0.965 53.930 54.840 0.090 0.000 0.826 160 L CB 2.241 44.353 42.059 0.088 0.000 1.291 160 L HN -0.194 nan 8.230 nan 0.000 0.406 161 V N 5.425 125.398 119.914 0.098 0.000 2.483 161 V HA 0.646 4.729 4.120 -0.063 0.000 0.297 161 V C -0.959 175.225 176.094 0.150 0.000 1.027 161 V CA -0.467 61.888 62.300 0.091 0.000 0.855 161 V CB 1.579 33.404 31.823 0.003 0.000 0.995 161 V HN 0.797 nan 8.190 nan 0.000 0.424 162 K N 3.838 124.327 120.400 0.147 0.000 2.095 162 K HA 0.596 4.878 4.320 -0.063 0.000 0.252 162 K C 0.081 176.789 176.600 0.179 0.000 0.977 162 K CA -0.263 56.128 56.287 0.172 0.000 0.900 162 K CB 1.965 34.531 32.500 0.109 0.000 1.060 162 K HN 0.916 nan 8.250 nan 0.000 0.449 163 S N 0.841 116.641 115.700 0.167 0.000 2.651 163 S HA 0.763 5.195 4.470 -0.063 0.000 0.291 163 S C -0.298 174.396 174.600 0.157 0.000 1.141 163 S CA -0.718 57.500 58.200 0.030 0.000 1.027 163 S CB 0.472 63.598 63.200 -0.122 0.000 1.043 163 S HN 0.459 nan 8.310 nan 0.000 0.530 164 F N -1.476 118.356 119.950 -0.198 0.000 2.629 164 F HA 0.869 5.356 4.527 -0.067 0.000 0.316 164 F C -1.802 173.824 175.800 -0.289 0.000 1.081 164 F CA -1.761 56.190 58.000 -0.082 0.000 0.954 164 F CB 0.687 39.674 39.000 -0.022 0.000 1.337 164 F HN 0.549 nan 8.300 nan 0.000 0.474 165 Y N 0.195 120.546 120.300 0.085 0.000 2.524 165 Y HA 0.797 5.313 4.550 -0.057 0.000 0.347 165 Y C -0.205 175.749 175.900 0.090 0.000 1.005 165 Y CA -0.983 57.111 58.100 -0.010 0.000 1.025 165 Y CB 2.206 40.654 38.460 -0.019 0.000 1.275 165 Y HN 0.588 nan 8.280 nan 0.000 0.460 186 V N 2.190 122.040 119.914 -0.106 0.000 2.407 186 V HA -0.183 3.899 4.120 -0.063 0.000 0.248 186 V C 1.701 177.750 176.094 -0.076 0.000 1.055 186 V CA 2.475 64.718 62.300 -0.095 0.000 1.049 186 V CB -0.419 31.337 31.823 -0.112 0.000 0.662 186 V HN 0.854 nan 8.190 nan 0.000 0.455 187 T N -0.488 114.024 114.554 -0.070 0.000 2.708 187 T HA -0.164 4.148 4.350 -0.063 0.000 0.266 187 T C 1.879 176.549 174.700 -0.050 0.000 1.037 187 T CA 1.470 63.542 62.100 -0.048 0.000 1.146 187 T CB -0.202 68.652 68.868 -0.022 0.000 0.865 187 T HN 0.399 nan 8.240 nan 0.000 0.435 188 E N 0.548 120.710 120.200 -0.063 0.000 2.299 188 E HA 0.159 4.471 4.350 -0.063 0.000 0.193 188 E C 2.022 178.590 176.600 -0.054 0.000 0.998 188 E CA 0.445 56.812 56.400 -0.056 0.000 0.851 188 E CB 0.023 29.683 29.700 -0.066 0.000 0.795 188 E HN 0.457 nan 8.360 nan 0.000 0.492 189 L N -0.597 120.591 121.223 -0.059 0.000 2.515 189 L HA 0.106 4.409 4.340 -0.063 0.000 0.223 189 L C 1.726 178.565 176.870 -0.051 0.000 1.079 189 L CA 0.166 54.973 54.840 -0.054 0.000 0.857 189 L CB 0.476 42.500 42.059 -0.058 0.000 1.050 189 L HN -0.076 nan 8.230 nan 0.000 0.476 190 V N -0.871 119.010 119.914 -0.054 0.000 3.097 190 V HA 0.221 4.303 4.120 -0.063 0.000 0.223 190 V C 2.352 178.417 176.094 -0.049 0.000 1.199 190 V CA 0.983 63.253 62.300 -0.051 0.000 1.260 190 V CB -0.272 31.517 31.823 -0.056 0.000 1.155 190 V HN 0.187 nan 8.190 nan 0.000 0.509 191 A N 0.643 123.433 122.820 -0.050 0.000 1.865 191 A HA -0.224 4.059 4.320 -0.063 0.000 0.217 191 A C 2.284 179.836 177.584 -0.053 0.000 1.191 191 A CA 2.221 54.228 52.037 -0.049 0.000 0.623 191 A CB -0.547 18.425 19.000 -0.046 0.000 0.826 191 A HN 0.502 nan 8.150 nan 0.000 0.444 192 R N -0.659 119.810 120.500 -0.051 0.000 2.062 192 R HA -0.058 4.244 4.340 -0.063 0.000 0.229 192 R C -0.484 175.783 176.300 -0.054 0.000 1.128 192 R CA 1.428 57.496 56.100 -0.054 0.000 0.960 192 R CB -1.551 28.721 30.300 -0.048 0.000 0.855 192 R HN 0.388 nan 8.270 nan 0.000 0.432 193 P HA -0.154 nan 4.420 nan 0.000 0.215 193 P C 1.316 178.589 177.300 -0.045 0.000 1.153 193 P CA 1.259 64.332 63.100 -0.044 0.000 0.853 193 P CB -0.031 31.645 31.700 -0.040 0.000 0.788 194 L N -1.638 119.557 121.223 -0.046 0.000 2.093 194 L HA -0.150 4.153 4.340 -0.063 0.000 0.208 194 L C 2.448 179.286 176.870 -0.054 0.000 1.085 194 L CA 1.174 55.987 54.840 -0.045 0.000 0.755 194 L CB -0.772 41.262 42.059 -0.042 0.000 0.904 194 L HN -0.032 nan 8.230 nan 0.000 0.435 195 L N -0.695 120.488 121.223 -0.067 0.000 2.046 195 L HA -0.196 4.106 4.340 -0.063 0.000 0.208 195 L C 2.878 179.696 176.870 -0.087 0.000 1.077 195 L CA 1.081 55.868 54.840 -0.089 0.000 0.747 195 L CB -0.722 41.271 42.059 -0.110 0.000 0.896 195 L HN 0.242 nan 8.230 nan 0.000 0.432 196 A N 0.164 122.941 122.820 -0.072 0.000 1.917 196 A HA -0.251 4.032 4.320 -0.063 0.000 0.219 196 A C 2.503 180.057 177.584 -0.051 0.000 1.182 196 A CA 2.082 54.081 52.037 -0.062 0.000 0.633 196 A CB -0.733 18.236 19.000 -0.051 0.000 0.819 196 A HN 0.430 nan 8.150 nan 0.000 0.448 197 A N -1.134 121.660 122.820 -0.044 0.000 1.897 197 A HA 0.176 4.459 4.320 -0.063 0.000 0.215 197 A C 2.016 179.582 177.584 -0.031 0.000 1.181 197 A CA 1.515 53.532 52.037 -0.034 0.000 0.620 197 A CB -0.300 18.683 19.000 -0.030 0.000 0.821 197 A HN 0.470 nan 8.150 nan 0.000 0.443 198 L N -2.684 118.516 121.223 -0.037 0.000 2.717 198 L HA 0.279 4.581 4.340 -0.063 0.000 0.239 198 L C 0.534 177.384 176.870 -0.032 0.000 1.086 198 L CA -0.059 54.764 54.840 -0.028 0.000 0.897 198 L CB 0.411 42.455 42.059 -0.024 0.000 1.214 198 L HN 0.029 nan 8.230 nan 0.000 0.508 199 R N -0.004 120.455 120.500 -0.070 0.000 2.655 199 R HA 0.242 4.545 4.340 -0.063 0.000 0.261 199 R C -2.141 174.058 176.300 -0.167 0.000 1.624 199 R CA -1.364 54.664 56.100 -0.120 0.000 1.655 199 R CB 0.689 30.876 30.300 -0.189 0.000 1.356 199 R HN -0.113 nan 8.270 nan 0.000 0.684 200 P HA -0.158 nan 4.420 nan 0.000 0.217 200 P C 0.649 177.873 177.300 -0.127 0.000 1.148 200 P CA 1.225 64.269 63.100 -0.093 0.000 0.828 200 P CB 0.502 32.172 31.700 -0.049 0.000 0.783 201 E N -0.660 119.444 120.200 -0.159 0.000 2.209 201 E HA -0.126 4.187 4.350 -0.063 0.000 0.196 201 E C 1.563 177.988 176.600 -0.292 0.000 0.993 201 E CA 0.871 57.166 56.400 -0.175 0.000 0.819 201 E CB -0.893 28.748 29.700 -0.100 0.000 0.745 201 E HN 0.295 nan 8.360 nan 0.000 0.477 202 L N -0.251 120.728 121.223 -0.407 0.000 2.611 202 L HA 0.182 4.484 4.340 -0.063 0.000 0.229 202 L C 1.954 178.705 176.870 -0.198 0.000 1.137 202 L CA 0.061 54.692 54.840 -0.348 0.000 0.901 202 L CB 0.018 41.825 42.059 -0.422 0.000 1.098 202 L HN 0.198 nan 8.230 nan 0.000 0.456 203 G N 0.137 108.843 108.800 -0.157 0.000 2.498 203 G HA2 -0.267 3.655 3.960 -0.063 0.000 0.219 203 G HA3 -0.267 3.655 3.960 -0.063 0.000 0.219 203 G C 1.562 176.401 174.900 -0.101 0.000 1.119 203 G CA 0.872 45.906 45.100 -0.111 0.000 0.766 203 G HN 0.645 nan 8.290 nan 0.000 0.552 204 C N -0.672 118.563 119.300 -0.109 0.000 2.562 204 C HA 0.471 4.893 4.460 -0.063 0.000 0.266 204 C C 1.100 176.011 174.990 -0.130 0.000 1.382 204 C CA -1.176 57.779 59.018 -0.106 0.000 1.742 204 C CB -1.132 26.555 27.740 -0.089 0.000 1.812 204 C HN 0.019 nan 8.230 nan 0.000 0.559 205 V N 2.610 122.452 119.914 -0.121 0.000 2.508 205 V HA 0.144 4.226 4.120 -0.063 0.000 0.281 205 V C 1.102 177.135 176.094 -0.102 0.000 1.041 205 V CA 0.302 62.534 62.300 -0.113 0.000 1.016 205 V CB 1.128 32.898 31.823 -0.089 0.000 0.984 205 V HN 0.522 nan 8.190 nan 0.000 0.478 206 L N 3.173 124.322 121.223 -0.123 0.000 2.307 206 L HA 0.148 4.450 4.340 -0.063 0.000 0.211 206 L C 0.794 177.686 176.870 0.036 0.000 1.099 206 L CA 0.704 55.498 54.840 -0.077 0.000 0.816 206 L CB 0.028 41.978 42.059 -0.181 0.000 0.952 206 L HN 0.618 nan 8.230 nan 0.000 0.455 207 Q N -0.636 119.210 119.800 0.076 0.000 3.300 207 Q HA 0.231 4.533 4.340 -0.063 0.000 0.271 207 Q C -2.013 174.028 176.000 0.069 0.000 0.926 207 Q CA -1.439 54.436 55.803 0.121 0.000 0.788 207 Q CB 1.142 30.029 28.738 0.248 0.000 1.385 207 Q HN 0.039 nan 8.270 nan 0.000 0.424 208 P HA -0.129 nan 4.420 nan 0.000 0.217 208 P C 0.952 178.232 177.300 -0.032 0.000 1.148 208 P CA 1.132 64.214 63.100 -0.030 0.000 0.828 208 P CB 0.334 32.005 31.700 -0.048 0.000 0.783 209 L N -1.169 120.054 121.223 0.001 0.000 2.611 209 L HA 0.122 4.424 4.340 -0.063 0.000 0.229 209 L C 0.946 177.854 176.870 0.064 0.000 1.137 209 L CA -0.198 54.648 54.840 0.010 0.000 0.901 209 L CB -0.667 41.392 42.059 0.000 0.000 1.098 209 L HN -0.015 nan 8.230 nan 0.000 0.456 210 S N -0.151 115.614 115.700 0.108 0.000 2.549 210 S HA 0.140 4.573 4.470 -0.063 0.000 0.283 210 S C 1.335 176.114 174.600 0.299 0.000 1.320 210 S CA -0.028 58.293 58.200 0.201 0.000 1.058 210 S CB 1.591 64.965 63.200 0.290 0.000 0.882 210 S HN 0.294 nan 8.310 nan 0.000 0.498 211 G N 1.342 110.311 108.800 0.282 0.000 2.813 211 G HA2 0.147 4.069 3.960 -0.063 0.000 0.209 211 G HA3 0.147 4.069 3.960 -0.063 0.000 0.209 211 G C -0.120 174.973 174.900 0.321 0.000 1.150 211 G CA -0.115 45.181 45.100 0.327 0.000 0.785 211 G HN 0.695 nan 8.290 nan 0.000 0.535 212 E N 0.260 120.668 120.200 0.347 0.000 2.092 212 E HA 0.545 4.858 4.350 -0.063 0.000 0.271 212 E C -0.913 175.884 176.600 0.328 0.000 0.919 212 E CA -0.635 55.900 56.400 0.223 0.000 0.760 212 E CB 0.807 30.597 29.700 0.150 0.000 1.106 212 E HN 0.491 nan 8.360 nan 0.000 0.408 213 Y N 0.410 120.806 120.300 0.160 0.000 2.677 213 Y HA 0.833 5.345 4.550 -0.064 0.000 0.334 213 Y C -1.267 174.691 175.900 0.097 0.000 1.196 213 Y CA -1.678 56.496 58.100 0.123 0.000 1.059 213 Y CB 0.671 39.220 38.460 0.149 0.000 1.315 213 Y HN 0.391 nan 8.280 nan 0.000 0.455 214 A N 1.061 123.981 122.820 0.167 0.000 2.469 214 A HA 1.058 5.341 4.320 -0.063 0.000 0.299 214 A C -1.192 176.449 177.584 0.096 0.000 1.098 214 A CA -0.350 51.694 52.037 0.011 0.000 0.737 214 A CB 1.493 20.450 19.000 -0.072 0.000 1.312 214 A HN 2.059 nan 8.150 nan 0.000 0.414 215 A N 0.004 122.841 122.820 0.030 0.000 2.586 215 A HA 0.802 5.084 4.320 -0.063 0.000 0.290 215 A C -0.102 177.492 177.584 0.017 0.000 1.086 215 A CA 0.171 52.251 52.037 0.071 0.000 0.665 215 A CB 0.407 19.515 19.000 0.179 0.000 1.279 215 A HN 2.278 nan 8.150 nan 0.000 0.423 216 S N -0.186 115.535 115.700 0.034 0.000 2.601 216 S HA 0.400 4.833 4.470 -0.063 0.000 0.271 216 S C 0.995 175.621 174.600 0.044 0.000 1.305 216 S CA 0.166 58.376 58.200 0.018 0.000 1.022 216 S CB 1.206 64.418 63.200 0.019 0.000 0.940 216 S HN 0.930 nan 8.310 nan 0.000 0.525 217 R N 0.724 121.236 120.500 0.021 0.000 2.091 217 R HA -0.122 4.180 4.340 -0.063 0.000 0.238 217 R C 1.942 178.279 176.300 0.061 0.000 1.136 217 R CA 1.578 57.700 56.100 0.037 0.000 0.959 217 R CB -0.304 29.999 30.300 0.005 0.000 0.856 217 R HN 0.786 nan 8.270 nan 0.000 0.437 218 E N 0.607 120.834 120.200 0.046 0.000 2.049 218 E HA -0.242 4.070 4.350 -0.063 0.000 0.198 218 E C 1.919 178.566 176.600 0.078 0.000 1.007 218 E CA 1.372 57.804 56.400 0.052 0.000 0.809 218 E CB -0.344 29.378 29.700 0.037 0.000 0.749 218 E HN 0.258 nan 8.360 nan 0.000 0.450 219 L N 0.676 121.951 121.223 0.086 0.000 2.027 219 L HA -0.132 4.170 4.340 -0.063 0.000 0.206 219 L C 2.372 179.342 176.870 0.168 0.000 1.074 219 L CA 1.440 56.345 54.840 0.108 0.000 0.745 219 L CB -0.547 41.572 42.059 0.099 0.000 0.898 219 L HN 0.085 nan 8.230 nan 0.000 0.433 220 L N -0.805 120.545 121.223 0.212 0.000 2.093 220 L HA -0.163 4.140 4.340 -0.063 0.000 0.208 220 L C 2.318 179.415 176.870 0.379 0.000 1.085 220 L CA 1.654 56.711 54.840 0.361 0.000 0.755 220 L CB -1.117 41.185 42.059 0.405 0.000 0.904 220 L HN 0.489 nan 8.230 nan 0.000 0.435 221 T N -5.326 109.360 114.554 0.220 0.000 3.118 221 T HA 0.008 4.320 4.350 -0.063 0.000 0.260 221 T C 1.687 176.496 174.700 0.181 0.000 1.139 221 T CA 0.803 63.004 62.100 0.169 0.000 1.085 221 T CB 0.095 69.011 68.868 0.080 0.000 0.934 221 T HN 0.114 nan 8.240 nan 0.000 0.518 222 S N 0.410 116.219 115.700 0.182 0.000 2.503 222 S HA 0.404 4.836 4.470 -0.063 0.000 0.215 222 S C 0.534 175.236 174.600 0.169 0.000 1.003 222 S CA -0.275 58.012 58.200 0.146 0.000 0.910 222 S CB -0.026 63.237 63.200 0.105 0.000 0.790 222 S HN 0.448 nan 8.310 nan 0.000 0.514 223 L N 2.760 124.125 121.223 0.237 0.000 2.343 223 L HA 0.434 4.737 4.340 -0.063 0.000 0.275 223 L C -2.507 174.555 176.870 0.320 0.000 1.056 223 L CA -2.549 52.419 54.840 0.213 0.000 0.804 223 L CB 0.896 43.040 42.059 0.143 0.000 1.203 223 L HN -0.067 nan 8.230 nan 0.000 0.440 224 P HA 0.143 nan 4.420 nan 0.000 0.273 224 P C -1.116 176.365 177.300 0.302 0.000 1.250 224 P CA -0.106 63.117 63.100 0.205 0.000 0.793 224 P CB 0.441 32.181 31.700 0.067 0.000 1.011 225 F N -0.271 119.632 119.950 -0.077 0.000 2.460 225 F HA 0.524 5.014 4.527 -0.062 0.000 0.341 225 F C 0.640 176.381 175.800 -0.098 0.000 1.130 225 F CA -0.893 57.079 58.000 -0.046 0.000 0.962 225 F CB 0.828 39.834 39.000 0.010 0.000 1.171 225 F HN 0.260 nan 8.300 nan 0.000 0.436 226 A N 5.643 128.466 122.820 0.006 0.000 2.425 226 A HA 0.547 4.830 4.320 -0.063 0.000 0.242 226 A C -2.412 175.178 177.584 0.009 0.000 1.077 226 A CA -1.115 50.914 52.037 -0.012 0.000 0.781 226 A CB -0.384 18.596 19.000 -0.033 0.000 1.020 226 A HN 0.424 nan 8.150 nan 0.000 0.494 227 P HA 0.380 nan 4.420 nan 0.000 0.274 227 P C 1.137 178.419 177.300 -0.030 0.000 1.237 227 P CA 1.102 64.188 63.100 -0.024 0.000 0.793 227 P CB 0.549 32.228 31.700 -0.035 0.000 0.977 228 G N 1.128 109.884 108.800 -0.073 0.000 2.672 228 G HA2 -0.342 3.581 3.960 -0.063 0.000 0.324 228 G HA3 -0.342 3.581 3.960 -0.063 0.000 0.324 228 G C 0.255 175.054 174.900 -0.169 0.000 1.286 228 G CA 0.430 45.415 45.100 -0.191 0.000 1.004 228 G HN 0.474 nan 8.290 nan 0.000 0.548 229 Y N 2.570 122.885 120.300 0.024 0.000 2.477 229 Y HA 0.358 4.879 4.550 -0.048 0.000 0.303 229 Y C 2.584 178.480 175.900 -0.006 0.000 1.202 229 Y CA 0.662 58.769 58.100 0.012 0.000 1.282 229 Y CB -0.242 38.221 38.460 0.006 0.000 1.071 229 Y HN 0.560 nan 8.280 nan 0.000 0.510 230 G N -1.295 107.564 108.800 0.098 0.000 2.777 230 G HA2 -0.081 3.842 3.960 -0.063 0.000 0.211 230 G HA3 -0.081 3.842 3.960 -0.063 0.000 0.211 230 G C 1.754 176.653 174.900 -0.001 0.000 1.149 230 G CA 0.636 45.760 45.100 0.040 0.000 0.785 230 G HN 0.323 nan 8.290 nan 0.000 0.536 231 V N 0.724 120.642 119.914 0.006 0.000 2.287 231 V HA -0.209 3.873 4.120 -0.063 0.000 0.248 231 V C 2.640 178.658 176.094 -0.126 0.000 1.053 231 V CA 2.971 65.237 62.300 -0.057 0.000 1.027 231 V CB -0.193 31.636 31.823 0.011 0.000 0.646 231 V HN 0.464 nan 8.190 nan 0.000 0.447 232 E N -0.157 119.999 120.200 -0.074 0.000 2.017 232 E HA -0.199 4.114 4.350 -0.063 0.000 0.193 232 E C 1.954 178.451 176.600 -0.172 0.000 0.997 232 E CA 1.786 58.087 56.400 -0.164 0.000 0.804 232 E CB -0.444 29.201 29.700 -0.091 0.000 0.757 232 E HN 0.621 nan 8.360 nan 0.000 0.448 233 I N 0.650 121.161 120.570 -0.099 0.000 2.335 233 I HA -0.146 3.987 4.170 -0.063 0.000 0.251 233 I C 1.956 178.019 176.117 -0.091 0.000 1.129 233 I CA 1.668 62.916 61.300 -0.087 0.000 1.402 233 I CB -0.581 37.386 38.000 -0.054 0.000 1.069 233 I HN 0.146 nan 8.210 nan 0.000 0.424 234 G N 0.030 108.770 108.800 -0.099 0.000 2.394 234 G HA2 -0.161 3.761 3.960 -0.063 0.000 0.215 234 G HA3 -0.161 3.761 3.960 -0.063 0.000 0.215 234 G C 1.672 176.498 174.900 -0.123 0.000 1.165 234 G CA 0.729 45.771 45.100 -0.097 0.000 0.784 234 G HN 0.434 nan 8.290 nan 0.000 0.535 235 L N -0.271 120.833 121.223 -0.198 0.000 2.083 235 L HA -0.029 4.273 4.340 -0.063 0.000 0.209 235 L C 2.671 179.470 176.870 -0.117 0.000 1.083 235 L CA 0.367 55.086 54.840 -0.203 0.000 0.752 235 L CB -0.412 41.471 42.059 -0.293 0.000 0.899 235 L HN 0.215 nan 8.230 nan 0.000 0.433 236 L N 0.345 121.490 121.223 -0.129 0.000 1.976 236 L HA -0.215 4.087 4.340 -0.063 0.000 0.209 236 L C 2.332 179.205 176.870 0.006 0.000 1.071 236 L CA 1.906 56.701 54.840 -0.075 0.000 0.746 236 L CB -0.411 41.587 42.059 -0.102 0.000 0.890 236 L HN 0.079 nan 8.230 nan 0.000 0.432 237 I N -0.466 120.103 120.570 -0.002 0.000 2.315 237 I HA -0.249 3.884 4.170 -0.063 0.000 0.248 237 I C 2.009 178.193 176.117 0.111 0.000 1.117 237 I CA 1.167 62.506 61.300 0.066 0.000 1.404 237 I CB -0.593 37.421 38.000 0.024 0.000 1.071 237 I HN 0.292 nan 8.210 nan 0.000 0.419 238 D N 0.558 120.984 120.400 0.042 0.000 2.117 238 D HA -0.135 4.467 4.640 -0.063 0.000 0.197 238 D C 2.255 178.585 176.300 0.049 0.000 0.987 238 D CA 1.560 55.583 54.000 0.037 0.000 0.829 238 D CB -0.379 40.424 40.800 0.006 0.000 0.961 238 D HN 0.245 nan 8.370 nan 0.000 0.460 239 T N 0.646 115.232 114.554 0.054 0.000 2.708 239 T HA -0.151 4.161 4.350 -0.063 0.000 0.266 239 T C 1.713 176.463 174.700 0.084 0.000 1.037 239 T CA 0.787 62.924 62.100 0.061 0.000 1.146 239 T CB -0.472 68.432 68.868 0.060 0.000 0.865 239 T HN 0.133 nan 8.240 nan 0.000 0.435 240 F N 2.661 122.605 119.950 -0.011 0.000 2.046 240 F HA -0.153 4.339 4.527 -0.059 0.000 0.297 240 F C 1.945 177.743 175.800 -0.003 0.000 1.123 240 F CA 1.563 59.559 58.000 -0.007 0.000 1.199 240 F CB -0.538 38.453 39.000 -0.015 0.000 0.972 240 F HN 0.022 nan 8.300 nan 0.000 0.474 241 D N 0.087 120.456 120.400 -0.053 0.000 2.158 241 D HA -0.231 4.372 4.640 -0.063 0.000 0.197 241 D C 2.338 178.529 176.300 -0.181 0.000 0.995 241 D CA 1.683 55.586 54.000 -0.160 0.000 0.846 241 D CB -0.453 40.364 40.800 0.029 0.000 0.941 241 D HN 0.436 nan 8.370 nan 0.000 0.456 242 R N -0.087 120.352 120.500 -0.101 0.000 2.189 242 R HA 0.101 4.403 4.340 -0.063 0.000 0.203 242 R C 1.564 177.814 176.300 -0.083 0.000 1.012 242 R CA 0.504 56.562 56.100 -0.070 0.000 1.015 242 R CB 0.163 30.453 30.300 -0.017 0.000 0.938 242 R HN 0.188 nan 8.270 nan 0.000 0.472 243 L N -0.182 120.982 121.223 -0.098 0.000 2.878 243 L HA 0.386 4.689 4.340 -0.063 0.000 0.253 243 L C 0.389 177.198 176.870 -0.102 0.000 1.135 243 L CA 0.184 54.983 54.840 -0.068 0.000 0.943 243 L CB 1.163 43.214 42.059 -0.013 0.000 1.307 243 L HN 0.462 nan 8.230 nan 0.000 0.545 244 G N 0.461 109.130 108.800 -0.219 0.000 2.746 244 G HA2 -0.240 3.682 3.960 -0.063 0.000 0.685 244 G HA3 -0.240 3.682 3.960 -0.063 0.000 0.685 244 G C -0.103 174.788 174.900 -0.016 0.000 1.350 244 G CA -0.353 44.598 45.100 -0.248 0.000 0.837 244 G HN -0.070 nan 8.290 nan 0.000 0.564 245 L N 0.273 121.570 121.223 0.123 0.000 2.450 245 L HA 0.092 4.394 4.340 -0.063 0.000 0.224 245 L C 2.120 179.073 176.870 0.139 0.000 1.149 245 L CA 2.514 57.506 54.840 0.253 0.000 0.816 245 L CB -0.343 41.877 42.059 0.267 0.000 0.932 245 L HN 0.604 nan 8.230 nan 0.000 0.449 246 D N -1.120 119.333 120.400 0.089 0.000 2.333 246 D HA 0.101 4.704 4.640 -0.063 0.000 0.208 246 D C 1.858 178.210 176.300 0.087 0.000 0.984 246 D CA 0.954 55.002 54.000 0.080 0.000 0.873 246 D CB 0.289 41.121 40.800 0.054 0.000 0.935 246 D HN 0.362 nan 8.370 nan 0.000 0.521 247 A N 0.228 123.094 122.820 0.078 0.000 2.307 247 A HA 0.208 4.491 4.320 -0.063 0.000 0.218 247 A C 0.770 178.410 177.584 0.094 0.000 1.228 247 A CA -0.066 52.017 52.037 0.076 0.000 0.857 247 A CB -0.139 18.892 19.000 0.052 0.000 0.897 247 A HN 0.092 nan 8.150 nan 0.000 0.495 248 I N 0.849 121.488 120.570 0.114 0.000 2.382 248 I HA 0.495 4.628 4.170 -0.063 0.000 0.285 248 I C 0.318 176.524 176.117 0.149 0.000 1.007 248 I CA -0.458 60.914 61.300 0.119 0.000 1.142 248 I CB 1.650 39.721 38.000 0.118 0.000 1.289 248 I HN 0.155 nan 8.210 nan 0.000 0.453 249 A N 5.822 128.741 122.820 0.165 0.000 2.269 249 A HA 0.725 5.008 4.320 -0.063 0.000 0.319 249 A C -0.618 177.099 177.584 0.222 0.000 1.110 249 A CA -0.451 51.740 52.037 0.257 0.000 0.847 249 A CB 1.469 20.608 19.000 0.233 0.000 1.161 249 A HN 0.715 nan 8.150 nan 0.000 0.497 250 Q N -0.006 119.983 119.800 0.314 0.000 2.274 250 Q HA 0.542 4.844 4.340 -0.063 0.000 0.268 250 Q C -1.464 174.820 176.000 0.474 0.000 1.015 250 Q CA -0.597 55.388 55.803 0.303 0.000 0.775 250 Q CB 2.087 30.906 28.738 0.134 0.000 1.256 250 Q HN 0.971 nan 8.270 nan 0.000 0.442 251 V N 1.143 121.268 119.914 0.351 0.000 2.680 251 V HA 0.641 4.723 4.120 -0.063 0.000 0.309 251 V C -0.749 175.095 176.094 -0.417 0.000 1.052 251 V CA -0.983 61.407 62.300 0.150 0.000 0.908 251 V CB 1.900 33.754 31.823 0.051 0.000 1.001 251 V HN 0.766 nan 8.190 nan 0.000 0.431 252 N N 3.133 121.370 118.700 -0.773 0.000 2.458 252 N HA 0.346 5.049 4.740 -0.063 0.000 0.270 252 N C -0.096 174.905 175.510 -0.848 0.000 1.102 252 N CA -0.370 51.872 53.050 -1.346 0.000 0.967 252 N CB 1.412 39.324 38.487 -0.959 0.000 1.078 252 N HN 0.749 nan 8.380 nan 0.000 0.471 253 L N 2.654 123.365 121.223 -0.853 0.000 2.808 253 L HA 0.415 4.718 4.340 -0.063 0.000 0.246 253 L C 1.278 178.000 176.870 -0.246 0.000 1.153 253 L CA 0.473 54.991 54.840 -0.537 0.000 0.956 253 L CB -0.534 40.911 42.059 -1.024 0.000 1.270 253 L HN 0.911 nan 8.230 nan 0.000 0.528 254 G N -0.758 107.856 108.800 -0.310 0.000 2.484 254 G HA2 -0.188 3.735 3.960 -0.063 0.000 0.225 254 G HA3 -0.188 3.735 3.960 -0.063 0.000 0.225 254 G C -0.452 174.493 174.900 0.075 0.000 1.250 254 G CA -0.510 44.551 45.100 -0.065 0.000 0.926 254 G HN -0.066 nan 8.290 nan 0.000 0.581 255 V N 1.332 121.342 119.914 0.160 0.000 2.904 255 V HA 0.830 4.912 4.120 -0.063 0.000 0.305 255 V C 0.755 177.002 176.094 0.255 0.000 1.067 255 V CA 0.448 62.856 62.300 0.181 0.000 1.044 255 V CB 1.612 33.507 31.823 0.121 0.000 1.050 255 V HN 1.056 nan 8.190 nan 0.000 0.475 256 R N 1.321 121.896 120.500 0.125 0.000 2.633 256 R HA 0.573 4.876 4.340 -0.063 0.000 0.256 256 R C -1.037 175.144 176.300 -0.200 0.000 1.131 256 R CA -0.352 55.740 56.100 -0.013 0.000 0.994 256 R CB 1.462 31.654 30.300 -0.179 0.000 1.261 256 R HN 0.915 nan 8.270 nan 0.000 0.446 257 A N 3.432 126.166 122.820 -0.143 0.000 2.322 257 A HA 0.385 4.667 4.320 -0.063 0.000 0.269 257 A C -0.588 176.847 177.584 -0.248 0.000 1.094 257 A CA -0.338 51.613 52.037 -0.145 0.000 0.807 257 A CB 0.347 19.329 19.000 -0.030 0.000 1.047 257 A HN 0.716 nan 8.150 nan 0.000 0.487 258 H N 2.016 121.069 119.070 -0.028 0.000 2.580 258 H HA 0.168 4.705 4.556 -0.032 0.000 0.322 258 H C -0.130 175.177 175.328 -0.034 0.000 1.082 258 H CA -0.395 55.626 56.048 -0.045 0.000 1.383 258 H CB 0.754 30.493 29.762 -0.039 0.000 1.450 258 H HN 0.491 nan 8.280 nan 0.000 0.505 259 R N 2.814 123.350 120.500 0.059 0.000 2.413 259 R HA -0.009 4.293 4.340 -0.063 0.000 0.333 259 R C -0.188 176.129 176.300 0.029 0.000 1.074 259 R CA -0.275 55.843 56.100 0.030 0.000 0.982 259 R CB -1.204 29.103 30.300 0.011 0.000 0.981 259 R HN 0.493 nan 8.270 nan 0.000 0.452 260 N N 3.641 122.358 118.700 0.029 0.000 2.971 260 N HA -0.009 4.693 4.740 -0.063 0.000 0.294 260 N C 0.040 175.553 175.510 0.006 0.000 1.210 260 N CA 0.003 53.062 53.050 0.015 0.000 1.157 260 N CB 0.278 38.776 38.487 0.019 0.000 1.450 260 N HN 0.352 nan 8.380 nan 0.000 0.527 261 R N 0.080 120.576 120.500 -0.006 0.000 2.649 261 R HA 0.480 4.782 4.340 -0.063 0.000 0.270 261 R C -2.275 174.015 176.300 -0.016 0.000 1.105 261 R CA -1.498 54.598 56.100 -0.007 0.000 1.193 261 R CB -0.681 29.607 30.300 -0.019 0.000 1.120 261 R HN 0.063 nan 8.270 nan 0.000 0.561 262 P HA -0.022 nan 4.420 nan 0.000 0.272 262 P C 0.424 177.696 177.300 -0.047 0.000 1.223 262 P CA -0.421 62.677 63.100 -0.003 0.000 0.784 262 P CB 0.457 32.180 31.700 0.038 0.000 0.923 263 L N 2.493 123.689 121.223 -0.045 0.000 2.131 263 L HA -0.177 4.125 4.340 -0.063 0.000 0.210 263 L C 1.529 178.311 176.870 -0.146 0.000 1.092 263 L CA 2.090 56.883 54.840 -0.080 0.000 0.759 263 L CB -1.095 40.935 42.059 -0.048 0.000 0.903 263 L HN 0.396 nan 8.230 nan 0.000 0.435 264 D N -1.031 119.291 120.400 -0.130 0.000 2.097 264 D HA -0.251 4.351 4.640 -0.063 0.000 0.195 264 D C 1.782 177.670 176.300 -0.687 0.000 0.989 264 D CA 1.726 55.555 54.000 -0.284 0.000 0.827 264 D CB -0.659 40.169 40.800 0.047 0.000 0.966 264 D HN 0.520 nan 8.370 nan 0.000 0.456 265 E N 0.138 120.076 120.200 -0.436 0.000 2.110 265 E HA -0.058 4.255 4.350 -0.063 0.000 0.193 265 E C 2.418 178.809 176.600 -0.349 0.000 0.988 265 E CA 0.445 56.598 56.400 -0.411 0.000 0.804 265 E CB -0.108 29.544 29.700 -0.080 0.000 0.745 265 E HN 0.329 nan 8.360 nan 0.000 0.458 266 L N 0.245 121.305 121.223 -0.272 0.000 2.093 266 L HA -0.105 4.198 4.340 -0.063 0.000 0.208 266 L C 2.564 179.288 176.870 -0.243 0.000 1.085 266 L CA 1.128 55.829 54.840 -0.231 0.000 0.755 266 L CB -0.739 41.218 42.059 -0.170 0.000 0.904 266 L HN 0.244 nan 8.230 nan 0.000 0.435 267 G N -0.190 108.431 108.800 -0.299 0.000 2.433 267 G HA2 -0.272 3.650 3.960 -0.063 0.000 0.216 267 G HA3 -0.272 3.650 3.960 -0.063 0.000 0.216 267 G C 1.783 176.503 174.900 -0.301 0.000 1.186 267 G CA 0.862 45.791 45.100 -0.285 0.000 0.779 267 G HN 0.460 nan 8.290 nan 0.000 0.543 268 A N 0.494 123.026 122.820 -0.480 0.000 1.908 268 A HA -0.036 4.246 4.320 -0.063 0.000 0.218 268 A C 2.368 179.912 177.584 -0.066 0.000 1.181 268 A CA 2.077 53.932 52.037 -0.304 0.000 0.627 268 A CB -0.429 18.320 19.000 -0.418 0.000 0.818 268 A HN 0.445 nan 8.150 nan 0.000 0.445 269 M N -0.671 118.882 119.600 -0.079 0.000 2.117 269 M HA -0.132 4.310 4.480 -0.063 0.000 0.262 269 M C 2.337 178.619 176.300 -0.030 0.000 1.065 269 M CA 2.170 57.468 55.300 -0.002 0.000 1.114 269 M CB -0.191 32.217 32.600 -0.320 0.000 1.361 269 M HN 0.447 nan 8.290 nan 0.000 0.408 270 S N 0.160 115.804 115.700 -0.093 0.000 2.359 270 S HA -0.234 4.198 4.470 -0.063 0.000 0.224 270 S C 1.969 176.543 174.600 -0.043 0.000 1.035 270 S CA 1.867 60.022 58.200 -0.074 0.000 1.018 270 S CB -0.386 62.757 63.200 -0.096 0.000 0.876 270 S HN 0.599 nan 8.310 nan 0.000 0.448 271 R N 1.159 121.631 120.500 -0.046 0.000 2.083 271 R HA -0.085 4.218 4.340 -0.063 0.000 0.237 271 R C 2.407 178.710 176.300 0.004 0.000 1.137 271 R CA 2.328 58.414 56.100 -0.023 0.000 0.951 271 R CB -1.056 29.229 30.300 -0.025 0.000 0.851 271 R HN 0.478 nan 8.270 nan 0.000 0.434 272 Q N -0.422 119.397 119.800 0.031 0.000 2.119 272 Q HA -0.022 4.280 4.340 -0.063 0.000 0.201 272 Q C 1.935 177.954 176.000 0.032 0.000 0.972 272 Q CA 1.735 57.565 55.803 0.045 0.000 0.847 272 Q CB -0.173 28.618 28.738 0.089 0.000 0.903 272 Q HN 0.256 nan 8.270 nan 0.000 0.433 273 V N 0.275 120.206 119.914 0.028 0.000 2.343 273 V HA -0.250 3.832 4.120 -0.063 0.000 0.247 273 V C 2.152 178.241 176.094 -0.009 0.000 1.051 273 V CA 1.765 64.070 62.300 0.008 0.000 1.036 273 V CB -0.458 31.359 31.823 -0.009 0.000 0.654 273 V HN 0.392 nan 8.190 nan 0.000 0.451 274 I N 0.247 120.810 120.570 -0.012 0.000 2.202 274 I HA -0.219 3.913 4.170 -0.063 0.000 0.242 274 I C 2.676 178.787 176.117 -0.011 0.000 1.091 274 I CA 1.460 62.750 61.300 -0.016 0.000 1.368 274 I CB -0.623 37.365 38.000 -0.019 0.000 1.058 274 I HN 0.276 nan 8.210 nan 0.000 0.410 275 A N 0.280 123.097 122.820 -0.005 0.000 1.908 275 A HA -0.232 4.050 4.320 -0.063 0.000 0.218 275 A C 2.390 179.970 177.584 -0.007 0.000 1.181 275 A CA 2.632 54.667 52.037 -0.004 0.000 0.627 275 A CB -1.147 17.854 19.000 0.001 0.000 0.818 275 A HN 0.399 nan 8.150 nan 0.000 0.445 276 T N -0.224 114.326 114.554 -0.007 0.000 2.777 276 T HA -0.054 4.258 4.350 -0.063 0.000 0.266 276 T C 1.871 176.561 174.700 -0.016 0.000 1.040 276 T CA 1.298 63.391 62.100 -0.012 0.000 1.141 276 T CB -0.302 68.558 68.868 -0.013 0.000 0.868 276 T HN 0.390 nan 8.240 nan 0.000 0.444 277 L N 0.556 121.768 121.223 -0.017 0.000 2.027 277 L HA 0.035 4.337 4.340 -0.063 0.000 0.206 277 L C 2.261 179.122 176.870 -0.014 0.000 1.074 277 L CA 1.167 55.995 54.840 -0.020 0.000 0.745 277 L CB -0.306 41.737 42.059 -0.027 0.000 0.898 277 L HN 0.241 nan 8.230 nan 0.000 0.433 278 L N -0.816 120.399 121.223 -0.013 0.000 2.012 278 L HA -0.253 4.049 4.340 -0.063 0.000 0.210 278 L C 2.624 179.490 176.870 -0.006 0.000 1.073 278 L CA 1.622 56.457 54.840 -0.009 0.000 0.748 278 L CB -0.678 41.376 42.059 -0.008 0.000 0.891 278 L HN 0.289 nan 8.230 nan 0.000 0.431 279 S N -0.578 115.119 115.700 -0.006 0.000 2.368 279 S HA -0.120 4.312 4.470 -0.063 0.000 0.225 279 S C 1.965 176.565 174.600 -0.001 0.000 1.030 279 S CA 0.898 59.095 58.200 -0.005 0.000 0.999 279 S CB -0.226 62.969 63.200 -0.007 0.000 0.844 279 S HN 0.325 nan 8.310 nan 0.000 0.459 280 R N 0.723 121.222 120.500 -0.002 0.000 2.193 280 R HA 0.070 4.373 4.340 -0.063 0.000 0.229 280 R C 1.631 177.940 176.300 0.015 0.000 1.110 280 R CA 0.496 56.600 56.100 0.006 0.000 0.988 280 R CB -1.415 28.888 30.300 0.005 0.000 0.871 280 R HN 0.413 nan 8.270 nan 0.000 0.458 281 C N -0.479 118.827 119.300 0.009 0.000 2.754 281 C HA 0.331 4.754 4.460 -0.063 0.000 0.276 281 C C 1.329 176.325 174.990 0.010 0.000 1.264 281 C CA 0.093 59.119 59.018 0.013 0.000 1.700 281 C CB -0.613 27.130 27.740 0.005 0.000 1.885 281 C HN 0.692 nan 8.230 nan 0.000 0.607 282 G N 1.458 110.262 108.800 0.007 0.000 2.143 282 G HA2 -0.195 3.727 3.960 -0.063 0.000 0.248 282 G HA3 -0.195 3.727 3.960 -0.063 0.000 0.248 282 G C -0.166 174.736 174.900 0.003 0.000 0.991 282 G CA -0.117 44.987 45.100 0.006 0.000 0.689 282 G HN 0.447 nan 8.290 nan 0.000 0.522 283 I N 0.846 121.416 120.570 0.001 0.000 2.331 283 I HA 0.337 4.469 4.170 -0.063 0.000 0.292 283 I C -2.050 174.066 176.117 -0.002 0.000 0.998 283 I CA -3.241 58.059 61.300 -0.001 0.000 1.267 283 I CB 0.845 38.843 38.000 -0.003 0.000 1.386 283 I HN -0.170 nan 8.210 nan 0.000 0.476 284 P HA 0.114 nan 4.420 nan 0.000 0.271 284 P C -0.399 176.900 177.300 -0.002 0.000 1.233 284 P CA -0.000 63.099 63.100 -0.002 0.000 0.764 284 P CB 0.616 32.316 31.700 -0.001 0.000 0.825 285 D N 2.003 122.401 120.400 -0.003 0.000 2.175 285 D HA 0.038 4.640 4.640 -0.063 0.000 0.248 285 D C 1.098 177.398 176.300 -0.001 0.000 1.047 285 D CA -0.202 53.797 54.000 -0.002 0.000 0.883 285 D CB 1.433 42.231 40.800 -0.003 0.000 1.180 285 D HN 0.267 nan 8.370 nan 0.000 0.438 286 S N 2.545 118.245 115.700 0.001 0.000 2.419 286 S HA -0.018 4.414 4.470 -0.063 0.000 0.233 286 S C 1.717 176.318 174.600 0.002 0.000 1.016 286 S CA 1.202 59.404 58.200 0.002 0.000 0.974 286 S CB -0.381 62.822 63.200 0.005 0.000 0.786 286 S HN 0.977 nan 8.310 nan 0.000 0.492 287 G N -0.019 108.782 108.800 0.002 0.000 2.179 287 G HA2 -0.242 3.680 3.960 -0.063 0.000 0.260 287 G HA3 -0.242 3.680 3.960 -0.063 0.000 0.260 287 G C 0.076 174.979 174.900 0.005 0.000 0.977 287 G CA 0.100 45.202 45.100 0.002 0.000 0.641 287 G HN 0.815 nan 8.290 nan 0.000 0.533 288 V N 1.681 121.599 119.914 0.007 0.000 2.488 288 V HA 0.596 4.678 4.120 -0.063 0.000 0.277 288 V C 1.466 177.567 176.094 0.012 0.000 1.046 288 V CA 0.037 62.343 62.300 0.009 0.000 0.986 288 V CB 1.077 32.907 31.823 0.012 0.000 0.989 288 V HN 0.703 nan 8.190 nan 0.000 0.475 289 G N 3.714 112.521 108.800 0.013 0.000 2.594 289 G HA2 0.361 4.283 3.960 -0.063 0.000 0.243 289 G HA3 0.361 4.283 3.960 -0.063 0.000 0.243 289 G C -0.453 174.460 174.900 0.021 0.000 1.229 289 G CA -0.539 44.575 45.100 0.023 0.000 0.843 289 G HN 0.672 nan 8.290 nan 0.000 0.578 290 L N 1.637 122.876 121.223 0.027 0.000 2.462 290 L HA 0.392 4.695 4.340 -0.063 0.000 0.272 290 L C 1.082 177.965 176.870 0.023 0.000 1.166 290 L CA -0.051 54.795 54.840 0.009 0.000 0.880 290 L CB 0.415 42.446 42.059 -0.047 0.000 1.142 290 L HN 0.604 nan 8.230 nan 0.000 0.473 291 T N 2.882 117.444 114.554 0.014 0.000 2.795 291 T HA 0.549 4.862 4.350 -0.063 0.000 0.282 291 T C -0.232 174.424 174.700 -0.074 0.000 0.980 291 T CA -0.946 61.112 62.100 -0.070 0.000 1.012 291 T CB 1.251 70.052 68.868 -0.112 0.000 0.936 291 T HN 0.629 nan 8.240 nan 0.000 0.457 292 Q N 2.057 121.759 119.800 -0.163 0.000 2.248 292 Q HA 0.644 4.946 4.340 -0.063 0.000 0.263 292 Q C -1.103 174.651 176.000 -0.410 0.000 1.007 292 Q CA -0.523 55.241 55.803 -0.066 0.000 0.877 292 Q CB 1.778 30.598 28.738 0.136 0.000 1.315 292 Q HN 0.749 nan 8.270 nan 0.000 0.454 304 T N 0.145 114.812 114.554 0.188 0.000 2.844 304 T HA 0.500 4.812 4.350 -0.063 0.000 0.274 304 T C -0.936 173.652 174.700 -0.186 0.000 0.991 304 T CA -0.849 61.335 62.100 0.140 0.000 0.983 304 T CB 1.044 70.104 68.868 0.321 0.000 1.310 304 T HN 0.615 nan 8.240 nan 0.000 0.596 305 R N 1.392 121.723 120.500 -0.283 0.000 2.202 305 R HA 0.327 4.629 4.340 -0.063 0.000 0.334 305 R C -1.339 174.806 176.300 -0.257 0.000 1.036 305 R CA -0.357 55.408 56.100 -0.559 0.000 0.878 305 R CB -0.127 29.893 30.300 -0.466 0.000 1.067 305 R HN 0.684 nan 8.270 nan 0.000 0.457 306 H N 2.101 120.939 119.070 -0.388 0.000 2.609 306 H HA 0.323 4.841 4.556 -0.064 0.000 0.344 306 H C -1.361 173.879 175.328 -0.148 0.000 1.040 306 H CA -0.418 55.494 56.048 -0.226 0.000 1.216 306 H CB 1.828 31.485 29.762 -0.175 0.000 1.529 306 H HN 0.508 nan 8.280 nan 0.000 0.519 307 T N 5.813 120.119 114.554 -0.413 0.000 2.753 307 T HA 0.120 4.432 4.350 -0.063 0.000 0.297 307 T C -0.371 174.061 174.700 -0.446 0.000 0.981 307 T CA -0.498 61.413 62.100 -0.315 0.000 0.956 307 T CB -0.242 68.543 68.868 -0.139 0.000 0.936 307 T HN 0.389 nan 8.240 nan 0.000 0.463 308 W N 4.367 125.373 121.300 -0.490 0.000 2.170 308 W HA 0.358 4.995 4.660 -0.040 0.000 0.336 308 W C -2.105 174.325 176.519 -0.147 0.000 1.283 308 W CA -1.799 55.362 57.345 -0.306 0.000 1.224 308 W CB -0.383 28.960 29.460 -0.194 0.000 1.132 308 W HN 0.395 nan 8.180 nan 0.000 0.571 309 P HA 0.236 nan 4.420 nan 0.000 0.275 309 P C -1.013 176.338 177.300 0.084 0.000 1.227 309 P CA -0.258 62.879 63.100 0.062 0.000 0.781 309 P CB 1.292 33.014 31.700 0.037 0.000 0.906 310 V N 1.717 121.658 119.914 0.046 0.000 2.841 310 V HA 0.651 4.733 4.120 -0.063 0.000 0.310 310 V C -0.908 175.195 176.094 0.014 0.000 1.090 310 V CA -0.467 61.854 62.300 0.036 0.000 0.930 310 V CB 2.270 34.112 31.823 0.031 0.000 1.014 310 V HN 0.627 nan 8.190 nan 0.000 0.425 311 S N 4.963 120.667 115.700 0.006 0.000 2.536 311 S HA 0.654 5.086 4.470 -0.063 0.000 0.298 311 S C -0.117 174.476 174.600 -0.011 0.000 1.083 311 S CA -0.683 57.512 58.200 -0.007 0.000 0.995 311 S CB 1.731 64.921 63.200 -0.018 0.000 1.058 311 S HN 0.724 nan 8.310 nan 0.000 0.488 312 L N 3.476 124.690 121.223 -0.016 0.000 2.857 312 L HA 0.397 4.700 4.340 -0.063 0.000 0.249 312 L C -0.770 176.084 176.870 -0.027 0.000 1.172 312 L CA -0.112 54.718 54.840 -0.017 0.000 0.980 312 L CB 1.040 43.092 42.059 -0.013 0.000 1.299 312 L HN 0.383 nan 8.230 nan 0.000 0.535 313 V N 0.528 120.419 119.914 -0.037 0.000 2.311 313 V HA 0.249 4.331 4.120 -0.063 0.000 0.275 313 V C -0.208 175.840 176.094 -0.076 0.000 1.022 313 V CA -0.754 61.513 62.300 -0.054 0.000 0.830 313 V CB 1.338 33.126 31.823 -0.058 0.000 1.012 313 V HN 0.081 nan 8.190 nan 0.000 0.452 314 D N 3.872 124.225 120.400 -0.079 0.000 2.344 314 D HA 0.286 4.888 4.640 -0.063 0.000 0.244 314 D C 0.409 176.588 176.300 -0.202 0.000 1.134 314 D CA -0.379 53.558 54.000 -0.104 0.000 0.930 314 D CB 0.950 41.712 40.800 -0.062 0.000 1.175 314 D HN 0.220 nan 8.370 nan 0.000 0.437 315 R N 1.494 121.790 120.500 -0.339 0.000 2.490 315 R HA 0.299 4.602 4.340 -0.063 0.000 0.278 315 R C -2.069 173.975 176.300 -0.428 0.000 1.069 315 R CA -1.397 54.289 56.100 -0.690 0.000 1.080 315 R CB 0.359 29.699 30.300 -1.601 0.000 1.030 315 R HN 0.328 nan 8.270 nan 0.000 0.491 316 P HA 0.226 nan 4.420 nan 0.000 0.274 316 P C -2.572 174.816 177.300 0.147 0.000 1.246 316 P CA -1.733 61.347 63.100 -0.034 0.000 0.795 316 P CB -0.351 31.360 31.700 0.019 0.000 1.006 317 P HA 0.003 nan 4.420 nan 0.000 0.263 317 P C 1.005 178.506 177.300 0.336 0.000 1.175 317 P CA 0.310 63.580 63.100 0.283 0.000 0.761 317 P CB 0.070 31.880 31.700 0.182 0.000 0.794 318 M N 4.747 124.554 119.600 0.345 0.000 2.374 318 M HA -0.131 4.311 4.480 -0.063 0.000 0.264 318 M C 1.470 177.818 176.300 0.079 0.000 1.067 318 M CA 1.732 57.133 55.300 0.168 0.000 1.103 318 M CB -0.690 31.823 32.600 -0.145 0.000 1.402 318 M HN 0.155 nan 8.290 nan 0.000 0.444 319 K N -0.788 119.668 120.400 0.093 0.000 2.059 319 K HA -0.210 4.072 4.320 -0.063 0.000 0.212 319 K C 1.819 178.456 176.600 0.061 0.000 1.050 319 K CA 1.941 58.265 56.287 0.062 0.000 0.927 319 K CB -0.866 31.676 32.500 0.069 0.000 0.714 319 K HN 0.251 nan 8.250 nan 0.000 0.447 320 V N 1.483 121.452 119.914 0.092 0.000 2.313 320 V HA -0.302 3.780 4.120 -0.063 0.000 0.253 320 V C 2.186 178.327 176.094 0.078 0.000 1.070 320 V CA 1.692 64.045 62.300 0.088 0.000 1.057 320 V CB -0.331 31.561 31.823 0.117 0.000 0.653 320 V HN 0.407 nan 8.190 nan 0.000 0.450 321 M N -0.870 118.781 119.600 0.085 0.000 2.595 321 M HA 0.079 4.522 4.480 -0.063 0.000 0.248 321 M C 0.738 177.041 176.300 0.005 0.000 1.119 321 M CA 0.986 56.319 55.300 0.054 0.000 1.079 321 M CB -0.468 32.151 32.600 0.032 0.000 1.472 321 M HN 0.262 nan 8.290 nan 0.000 0.501 322 R N 0.964 121.465 120.500 0.002 0.000 2.564 322 R HA 0.385 4.687 4.340 -0.063 0.000 0.282 322 R C -2.257 174.042 176.300 -0.001 0.000 1.573 322 R CA -1.057 55.035 56.100 -0.013 0.000 1.588 322 R CB 0.366 30.646 30.300 -0.033 0.000 1.154 322 R HN 0.114 nan 8.270 nan 0.000 0.606 323 P HA 0.000 nan 4.420 nan 0.000 0.216 323 P CA 0.000 63.104 63.100 0.007 0.000 0.800 323 P CB 0.000 31.706 31.700 0.010 0.000 0.726