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 1m3k_1_B DATA FIRST_RESID 1 DATA SEQUENCE STPSIVIASA ARTAVGSFNG AFANTPAHEL GATVISAVLE RAGVAAGEVN DATA SEQUENCE EVILGQVLPA GEGQNPARQA AMKAGVPQEA TAWGMNQLAG SGLRAVALGM DATA SEQUENCE QQIATGDASI IVAGGMESMS MAPHCAHLRG GVKMGDFKMI DTMIKDGLTD DATA SEQUENCE AFYGYHMGTT AENVAKQWQL SRDEQDAFAV ASQNKAEAAQ KDGRFKDEIV DATA SEQUENCE PFIVKGRKGD ITVDADEYIR HGATLDSMAK LRPAFDKEGT VTAGNASGLN DATA SEQUENCE DGAAAALLMS EAEASRRGIQ PLGRIVSWAT VGVDPKVMGT GPIPASRKAL DATA SEQUENCE ERAGWKIGDL DLVEANEAFA AQACAVNKDL GWDPSIVNVN GGAIAIGHPI DATA SEQUENCE GASGARILNT LLFEMKRRGA RKGLATLCIG GGMGVAMCIE SL 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.609 174.600 0.015 0.000 1.055 1 S CA 0.000 58.208 58.200 0.014 0.000 1.107 1 S CB 0.000 63.208 63.200 0.014 0.000 0.593 2 T N 3.088 117.651 114.554 0.016 0.000 2.829 2 T HA 0.403 4.772 4.350 0.032 0.000 0.293 2 T C -2.107 172.605 174.700 0.021 0.000 0.970 2 T CA -0.403 61.708 62.100 0.018 0.000 1.168 2 T CB -0.763 68.115 68.868 0.017 0.000 0.911 2 T HN 0.498 nan 8.240 nan 0.000 0.535 3 P HA 0.196 nan 4.420 nan 0.000 0.266 3 P C -1.172 176.143 177.300 0.025 0.000 1.193 3 P CA -0.126 62.988 63.100 0.023 0.000 0.770 3 P CB 0.495 32.211 31.700 0.026 0.000 0.836 4 S N 1.765 117.479 115.700 0.022 0.000 2.672 4 S HA 0.583 5.073 4.470 0.032 0.000 0.291 4 S C -1.002 173.609 174.600 0.019 0.000 1.145 4 S CA -0.623 57.591 58.200 0.023 0.000 1.013 4 S CB -0.063 63.151 63.200 0.024 0.000 1.017 4 S HN 0.148 nan 8.310 nan 0.000 0.487 5 I N 5.096 125.677 120.570 0.018 0.000 2.404 5 I HA 0.498 4.687 4.170 0.032 0.000 0.293 5 I C 0.008 176.130 176.117 0.008 0.000 0.992 5 I CA -0.599 60.707 61.300 0.010 0.000 1.149 5 I CB 1.894 39.897 38.000 0.005 0.000 1.315 5 I HN 0.539 nan 8.210 nan 0.000 0.446 6 V N 4.250 124.165 119.914 0.003 0.000 2.881 6 V HA 0.627 4.766 4.120 0.032 0.000 0.316 6 V C -0.062 176.025 176.094 -0.012 0.000 1.070 6 V CA -0.844 61.455 62.300 -0.001 0.000 0.976 6 V CB 1.808 33.630 31.823 -0.000 0.000 1.038 6 V HN 0.479 nan 8.190 nan 0.000 0.446 7 I N 3.050 123.608 120.570 -0.020 0.000 2.294 7 I HA 0.388 4.578 4.170 0.032 0.000 0.295 7 I C 1.460 177.554 176.117 -0.038 0.000 1.098 7 I CA 0.084 61.364 61.300 -0.033 0.000 1.277 7 I CB 1.100 39.073 38.000 -0.045 0.000 1.434 7 I HN 0.897 nan 8.210 nan 0.000 0.498 8 A N 4.881 127.685 122.820 -0.026 0.000 1.929 8 A HA 0.017 4.357 4.320 0.032 0.000 0.216 8 A C 1.024 178.594 177.584 -0.024 0.000 1.176 8 A CA 1.322 53.347 52.037 -0.020 0.000 0.628 8 A CB -0.056 18.939 19.000 -0.007 0.000 0.816 8 A HN 0.697 nan 8.150 nan 0.000 0.444 9 S N -3.434 112.254 115.700 -0.020 0.000 2.565 9 S HA 0.757 5.246 4.470 0.032 0.000 0.269 9 S C -0.746 173.864 174.600 0.017 0.000 1.153 9 S CA -0.127 58.074 58.200 0.002 0.000 0.835 9 S CB 1.246 64.470 63.200 0.041 0.000 1.122 9 S HN 1.640 nan 8.310 nan 0.000 0.462 10 A N 0.339 123.211 122.820 0.086 0.000 2.587 10 A HA 1.061 5.400 4.320 0.032 0.000 0.293 10 A C -0.644 177.121 177.584 0.301 0.000 1.087 10 A CA -0.504 51.626 52.037 0.155 0.000 0.692 10 A CB 1.105 20.173 19.000 0.113 0.000 1.291 10 A HN 2.390 nan 8.150 nan 0.000 0.407 11 A N 0.505 123.447 122.820 0.204 0.000 2.608 11 A HA 0.876 5.215 4.320 0.032 0.000 0.292 11 A C -0.762 176.876 177.584 0.090 0.000 1.066 11 A CA -0.281 51.844 52.037 0.146 0.000 0.676 11 A CB 1.234 20.290 19.000 0.093 0.000 1.277 11 A HN 1.838 nan 8.150 nan 0.000 0.413 12 R N -0.401 120.132 120.500 0.055 0.000 2.808 12 R HA 0.796 5.156 4.340 0.032 0.000 0.272 12 R C -0.173 176.144 176.300 0.027 0.000 0.995 12 R CA -0.033 56.086 56.100 0.032 0.000 0.917 12 R CB 1.261 31.579 30.300 0.030 0.000 1.217 12 R HN 0.943 nan 8.270 nan 0.000 0.471 13 T N -0.596 113.968 114.554 0.017 0.000 2.813 13 T HA 0.488 4.857 4.350 0.032 0.000 0.297 13 T C 0.859 175.609 174.700 0.084 0.000 1.036 13 T CA -0.287 61.847 62.100 0.056 0.000 1.044 13 T CB 0.885 69.731 68.868 -0.036 0.000 0.993 13 T HN 0.790 nan 8.240 nan 0.000 0.535 14 A N 1.272 124.180 122.820 0.146 0.000 2.536 14 A HA 0.444 4.784 4.320 0.032 0.000 0.234 14 A C 0.336 178.012 177.584 0.154 0.000 1.076 14 A CA -0.552 51.548 52.037 0.105 0.000 0.769 14 A CB -0.260 18.798 19.000 0.096 0.000 1.020 14 A HN 0.883 nan 8.150 nan 0.000 0.508 15 V N 1.751 121.690 119.914 0.042 0.000 2.383 15 V HA 0.522 4.661 4.120 0.032 0.000 0.275 15 V C 1.055 177.141 176.094 -0.013 0.000 1.036 15 V CA 0.159 62.490 62.300 0.053 0.000 0.889 15 V CB 1.033 32.860 31.823 0.006 0.000 0.985 15 V HN 1.137 nan 8.190 nan 0.000 0.459 16 G N 3.266 112.058 108.800 -0.014 0.000 2.400 16 G HA2 0.463 4.442 3.960 0.032 0.000 0.301 16 G HA3 0.463 4.442 3.960 0.032 0.000 0.301 16 G C -0.019 174.834 174.900 -0.078 0.000 1.154 16 G CA -0.299 44.669 45.100 -0.221 0.000 0.852 16 G HN 0.647 nan 8.290 nan 0.000 0.511 17 S N 0.024 115.683 115.700 -0.069 0.000 2.603 17 S HA 0.250 4.739 4.470 0.032 0.000 0.268 17 S C -0.101 174.528 174.600 0.048 0.000 1.317 17 S CA -0.388 57.811 58.200 -0.003 0.000 1.012 17 S CB 0.764 64.019 63.200 0.092 0.000 0.926 17 S HN 0.425 nan 8.310 nan 0.000 0.539 18 F N 3.335 123.222 119.950 -0.105 0.000 2.602 18 F HA 0.045 4.590 4.527 0.030 0.000 0.385 18 F C 1.095 176.880 175.800 -0.025 0.000 1.063 18 F CA -0.213 57.750 58.000 -0.062 0.000 1.233 18 F CB -0.517 38.448 39.000 -0.058 0.000 1.067 18 F HN 0.625 nan 8.300 nan 0.000 0.564 19 N N 2.625 121.045 118.700 -0.467 0.000 2.708 19 N HA -0.207 4.552 4.740 0.032 0.000 0.249 19 N C 0.323 175.745 175.510 -0.147 0.000 1.097 19 N CA 0.942 53.775 53.050 -0.362 0.000 0.710 19 N CB -1.377 36.843 38.487 -0.444 0.000 1.032 19 N HN 0.820 nan 8.380 nan 0.000 0.551 20 G N -0.359 108.382 108.800 -0.098 0.000 3.392 20 G HA2 0.591 4.570 3.960 0.032 0.000 0.188 20 G HA3 0.591 4.570 3.960 0.032 0.000 0.188 20 G C 1.113 175.948 174.900 -0.110 0.000 1.485 20 G CA 0.433 45.482 45.100 -0.085 0.000 0.943 20 G HN 0.277 nan 8.290 nan 0.000 0.627 21 A N -0.561 122.130 122.820 -0.215 0.000 1.940 21 A HA 0.081 4.420 4.320 0.032 0.000 0.219 21 A C 1.571 179.101 177.584 -0.090 0.000 1.176 21 A CA 1.552 53.422 52.037 -0.278 0.000 0.631 21 A CB -0.500 18.127 19.000 -0.622 0.000 0.814 21 A HN 0.354 nan 8.150 nan 0.000 0.446 22 F N -0.861 119.064 119.950 -0.042 0.000 2.684 22 F HA 0.496 5.045 4.527 0.036 0.000 0.298 22 F C 1.989 177.739 175.800 -0.083 0.000 1.120 22 F CA -0.828 57.127 58.000 -0.075 0.000 1.332 22 F CB -0.952 37.959 39.000 -0.148 0.000 0.986 22 F HN 0.217 nan 8.300 nan 0.000 0.524 23 A N 0.461 123.314 122.820 0.055 0.000 1.986 23 A HA -0.207 4.133 4.320 0.032 0.000 0.220 23 A C 1.747 179.316 177.584 -0.026 0.000 1.171 23 A CA 1.859 53.873 52.037 -0.038 0.000 0.640 23 A CB -0.388 18.564 19.000 -0.079 0.000 0.811 23 A HN 0.376 nan 8.150 nan 0.000 0.451 24 N N -0.485 118.224 118.700 0.015 0.000 2.351 24 N HA 0.082 4.841 4.740 0.032 0.000 0.254 24 N C -0.953 174.566 175.510 0.016 0.000 1.241 24 N CA 0.106 53.162 53.050 0.010 0.000 0.883 24 N CB 0.845 39.339 38.487 0.011 0.000 1.202 24 N HN 0.195 nan 8.380 nan 0.000 0.512 25 T N 2.459 117.018 114.554 0.009 0.000 2.753 25 T HA 0.321 4.690 4.350 0.032 0.000 0.297 25 T C -2.486 172.141 174.700 -0.122 0.000 0.981 25 T CA -1.266 60.801 62.100 -0.056 0.000 0.956 25 T CB 1.851 70.647 68.868 -0.120 0.000 0.936 25 T HN -0.053 nan 8.240 nan 0.000 0.463 26 P HA 0.128 nan 4.420 nan 0.000 0.266 26 P C 0.647 177.823 177.300 -0.207 0.000 1.195 26 P CA -0.141 62.885 63.100 -0.123 0.000 0.768 26 P CB 0.495 32.121 31.700 -0.123 0.000 0.838 27 A N 3.831 126.585 122.820 -0.110 0.000 1.948 27 A HA -0.260 4.079 4.320 0.032 0.000 0.220 27 A C 1.941 179.460 177.584 -0.108 0.000 1.177 27 A CA 1.934 53.898 52.037 -0.121 0.000 0.636 27 A CB -1.642 17.331 19.000 -0.045 0.000 0.815 27 A HN 0.813 nan 8.150 nan 0.000 0.449 28 H N -0.674 118.349 119.070 -0.078 0.000 2.491 28 H HA -0.028 4.545 4.556 0.028 0.000 0.290 28 H C 1.457 176.761 175.328 -0.040 0.000 1.050 28 H CA 1.361 57.377 56.048 -0.054 0.000 1.309 28 H CB -0.296 29.448 29.762 -0.030 0.000 1.392 28 H HN 0.664 nan 8.280 nan 0.000 0.554 29 E N 1.207 121.115 120.200 -0.488 0.000 2.046 29 E HA -0.057 4.312 4.350 0.032 0.000 0.190 29 E C 2.678 179.230 176.600 -0.080 0.000 0.982 29 E CA 0.865 57.125 56.400 -0.234 0.000 0.800 29 E CB 0.035 29.626 29.700 -0.181 0.000 0.756 29 E HN 0.416 nan 8.360 nan 0.000 0.449 30 L N 0.928 121.919 121.223 -0.386 0.000 2.013 30 L HA -0.167 4.192 4.340 0.032 0.000 0.212 30 L C 2.685 179.448 176.870 -0.178 0.000 1.073 30 L CA 1.491 56.037 54.840 -0.489 0.000 0.753 30 L CB -1.070 40.587 42.059 -0.670 0.000 0.890 30 L HN 0.227 nan 8.230 nan 0.000 0.432 31 G N -0.331 108.397 108.800 -0.119 0.000 2.440 31 G HA2 -0.260 3.719 3.960 0.032 0.000 0.218 31 G HA3 -0.260 3.719 3.960 0.032 0.000 0.218 31 G C 1.780 176.679 174.900 -0.001 0.000 1.154 31 G CA 0.941 46.012 45.100 -0.047 0.000 0.767 31 G HN 0.488 nan 8.290 nan 0.000 0.552 32 A N 0.097 122.935 122.820 0.030 0.000 1.902 32 A HA -0.008 4.331 4.320 0.032 0.000 0.217 32 A C 2.525 180.139 177.584 0.050 0.000 1.181 32 A CA 2.428 54.495 52.037 0.050 0.000 0.623 32 A CB -0.960 18.084 19.000 0.073 0.000 0.818 32 A HN 0.295 nan 8.150 nan 0.000 0.443 33 T N -0.357 114.248 114.554 0.086 0.000 2.720 33 T HA -0.126 4.243 4.350 0.032 0.000 0.268 33 T C 1.858 176.594 174.700 0.061 0.000 1.037 33 T CA 1.647 63.806 62.100 0.098 0.000 1.144 33 T CB -0.382 68.631 68.868 0.242 0.000 0.864 33 T HN 0.152 nan 8.240 nan 0.000 0.444 34 V N 1.202 121.139 119.914 0.039 0.000 2.427 34 V HA -0.102 4.037 4.120 0.032 0.000 0.248 34 V C 2.314 178.420 176.094 0.021 0.000 1.051 34 V CA 1.323 63.638 62.300 0.025 0.000 1.048 34 V CB -0.561 31.263 31.823 0.003 0.000 0.666 34 V HN 0.499 nan 8.190 nan 0.000 0.456 35 I N -0.235 120.343 120.570 0.014 0.000 2.252 35 I HA -0.201 3.989 4.170 0.032 0.000 0.245 35 I C 2.563 178.689 176.117 0.016 0.000 1.102 35 I CA 1.447 62.753 61.300 0.009 0.000 1.385 35 I CB -0.476 37.526 38.000 0.004 0.000 1.064 35 I HN 0.224 nan 8.210 nan 0.000 0.414 36 S N 0.833 116.545 115.700 0.021 0.000 2.370 36 S HA -0.206 4.284 4.470 0.032 0.000 0.226 36 S C 2.243 176.856 174.600 0.023 0.000 1.033 36 S CA 1.496 59.707 58.200 0.019 0.000 1.011 36 S CB -0.373 62.837 63.200 0.017 0.000 0.852 36 S HN 0.564 nan 8.310 nan 0.000 0.457 37 A N 1.330 124.168 122.820 0.030 0.000 1.898 37 A HA -0.028 4.311 4.320 0.032 0.000 0.216 37 A C 2.442 180.053 177.584 0.045 0.000 1.181 37 A CA 1.544 53.603 52.037 0.038 0.000 0.620 37 A CB -0.983 18.043 19.000 0.044 0.000 0.819 37 A HN 0.546 nan 8.150 nan 0.000 0.442 38 V N -2.468 117.471 119.914 0.042 0.000 2.515 38 V HA -0.157 3.982 4.120 0.032 0.000 0.250 38 V C 2.134 178.248 176.094 0.034 0.000 1.058 38 V CA 1.741 64.068 62.300 0.045 0.000 1.064 38 V CB -0.889 30.956 31.823 0.035 0.000 0.675 38 V HN 0.246 nan 8.190 nan 0.000 0.461 39 L N 0.597 121.835 121.223 0.025 0.000 2.005 39 L HA -0.034 4.325 4.340 0.032 0.000 0.207 39 L C 2.789 179.673 176.870 0.023 0.000 1.072 39 L CA 2.260 57.111 54.840 0.019 0.000 0.744 39 L CB -1.533 40.535 42.059 0.015 0.000 0.895 39 L HN 0.500 nan 8.230 nan 0.000 0.433 40 E N 0.107 120.322 120.200 0.025 0.000 2.085 40 E HA -0.238 4.132 4.350 0.032 0.000 0.194 40 E C 2.295 178.915 176.600 0.033 0.000 0.994 40 E CA 1.247 57.662 56.400 0.025 0.000 0.801 40 E CB 0.077 29.791 29.700 0.023 0.000 0.743 40 E HN 0.416 nan 8.360 nan 0.000 0.453 41 R N -0.368 120.159 120.500 0.045 0.000 2.115 41 R HA -0.014 4.345 4.340 0.032 0.000 0.230 41 R C 2.130 178.459 176.300 0.048 0.000 1.111 41 R CA 1.074 57.210 56.100 0.060 0.000 0.976 41 R CB -0.102 30.255 30.300 0.094 0.000 0.870 41 R HN 0.085 nan 8.270 nan 0.000 0.445 42 A N -0.038 122.804 122.820 0.036 0.000 2.275 42 A HA 0.253 4.592 4.320 0.032 0.000 0.212 42 A C 1.332 178.928 177.584 0.020 0.000 1.201 42 A CA 0.514 52.566 52.037 0.025 0.000 0.843 42 A CB 0.068 19.079 19.000 0.019 0.000 0.873 42 A HN 0.380 nan 8.150 nan 0.000 0.492 43 G N -0.713 108.099 108.800 0.021 0.000 2.225 43 G HA2 -0.188 3.792 3.960 0.032 0.000 0.267 43 G HA3 -0.188 3.792 3.960 0.032 0.000 0.267 43 G C 0.063 174.971 174.900 0.013 0.000 1.024 43 G CA 0.451 45.561 45.100 0.016 0.000 0.784 43 G HN 0.828 nan 8.290 nan 0.000 0.507 44 V N 0.199 120.120 119.914 0.013 0.000 2.483 44 V HA 0.798 4.937 4.120 0.032 0.000 0.295 44 V C 0.786 176.886 176.094 0.010 0.000 1.035 44 V CA -0.420 61.887 62.300 0.011 0.000 0.896 44 V CB 1.631 33.460 31.823 0.010 0.000 0.986 44 V HN 0.993 nan 8.190 nan 0.000 0.447 45 A N 3.381 126.207 122.820 0.009 0.000 2.316 45 A HA 0.705 5.044 4.320 0.032 0.000 0.284 45 A C 1.439 179.028 177.584 0.008 0.000 1.115 45 A CA 0.228 52.270 52.037 0.008 0.000 0.812 45 A CB 0.841 19.846 19.000 0.008 0.000 1.064 45 A HN 1.314 nan 8.150 nan 0.000 0.489 46 A N 1.903 124.728 122.820 0.008 0.000 1.978 46 A HA 0.015 4.354 4.320 0.032 0.000 0.220 46 A C 2.096 179.684 177.584 0.008 0.000 1.170 46 A CA 2.213 54.255 52.037 0.008 0.000 0.636 46 A CB -1.112 17.893 19.000 0.008 0.000 0.810 46 A HN 1.511 nan 8.150 nan 0.000 0.448 47 G N -0.631 108.174 108.800 0.008 0.000 2.535 47 G HA2 -0.130 3.849 3.960 0.032 0.000 0.218 47 G HA3 -0.130 3.849 3.960 0.032 0.000 0.218 47 G C 1.203 176.108 174.900 0.009 0.000 1.122 47 G CA 0.859 45.964 45.100 0.008 0.000 0.769 47 G HN 0.728 nan 8.290 nan 0.000 0.549 48 E N -0.425 119.779 120.200 0.008 0.000 2.447 48 E HA 0.111 4.480 4.350 0.032 0.000 0.195 48 E C 0.228 176.834 176.600 0.009 0.000 1.028 48 E CA -0.367 56.038 56.400 0.008 0.000 0.876 48 E CB 0.638 30.343 29.700 0.008 0.000 0.885 48 E HN 0.189 nan 8.360 nan 0.000 0.500 49 V N 2.520 122.439 119.914 0.008 0.000 2.555 49 V HA -0.035 4.104 4.120 0.032 0.000 0.286 49 V C 0.758 176.860 176.094 0.013 0.000 1.044 49 V CA 0.332 62.636 62.300 0.008 0.000 1.026 49 V CB 1.044 32.870 31.823 0.004 0.000 0.981 49 V HN 0.193 nan 8.190 nan 0.000 0.480 50 N N 2.990 121.700 118.700 0.017 0.000 2.278 50 N HA 0.066 4.825 4.740 0.032 0.000 0.181 50 N C 0.398 175.932 175.510 0.039 0.000 1.023 50 N CA 0.441 53.507 53.050 0.027 0.000 0.862 50 N CB 0.448 38.953 38.487 0.030 0.000 1.003 50 N HN 0.800 nan 8.380 nan 0.000 0.431 51 E N -0.108 120.113 120.200 0.035 0.000 2.366 51 E HA 0.393 4.763 4.350 0.032 0.000 0.278 51 E C -1.848 174.743 176.600 -0.015 0.000 0.923 51 E CA -0.576 55.851 56.400 0.046 0.000 0.761 51 E CB 2.073 31.844 29.700 0.117 0.000 1.231 51 E HN -0.262 nan 8.360 nan 0.000 0.443 52 V N 4.747 124.631 119.914 -0.049 0.000 2.459 52 V HA 0.510 4.649 4.120 0.032 0.000 0.295 52 V C -0.290 175.625 176.094 -0.299 0.000 1.029 52 V CA -0.516 61.708 62.300 -0.127 0.000 0.874 52 V CB 1.375 33.151 31.823 -0.078 0.000 0.985 52 V HN 0.556 nan 8.190 nan 0.000 0.438 53 I N 6.162 126.487 120.570 -0.410 0.000 2.468 53 I HA 0.496 4.685 4.170 0.032 0.000 0.285 53 I C -1.030 174.803 176.117 -0.474 0.000 1.039 53 I CA -0.298 60.555 61.300 -0.744 0.000 1.074 53 I CB 1.715 39.163 38.000 -0.919 0.000 1.228 53 I HN 0.337 nan 8.210 nan 0.000 0.436 54 L N 5.653 126.638 121.223 -0.397 0.000 2.404 54 L HA 0.571 4.931 4.340 0.032 0.000 0.272 54 L C 0.568 177.332 176.870 -0.177 0.000 0.980 54 L CA -0.602 54.105 54.840 -0.221 0.000 0.836 54 L CB 1.986 43.961 42.059 -0.139 0.000 1.238 54 L HN 0.652 nan 8.230 nan 0.000 0.408 55 G N 2.022 110.737 108.800 -0.143 0.000 2.491 55 G HA2 0.396 4.376 3.960 0.032 0.000 0.242 55 G HA3 0.396 4.376 3.960 0.032 0.000 0.242 55 G C -0.774 174.092 174.900 -0.057 0.000 1.266 55 G CA 0.066 45.114 45.100 -0.085 0.000 0.844 55 G HN 0.638 nan 8.290 nan 0.000 0.571 56 Q N 1.052 120.831 119.800 -0.034 0.000 2.507 56 Q HA 0.204 4.563 4.340 0.032 0.000 0.242 56 Q C -0.518 175.473 176.000 -0.015 0.000 0.911 56 Q CA -0.692 55.095 55.803 -0.026 0.000 1.019 56 Q CB 1.630 30.355 28.738 -0.022 0.000 1.523 56 Q HN 0.311 nan 8.270 nan 0.000 0.459 57 V N 3.921 123.822 119.914 -0.023 0.000 2.825 57 V HA 0.105 4.244 4.120 0.032 0.000 0.246 57 V C 0.661 176.743 176.094 -0.020 0.000 1.068 57 V CA 0.742 63.029 62.300 -0.022 0.000 1.088 57 V CB 0.241 32.042 31.823 -0.036 0.000 0.733 57 V HN 0.671 nan 8.190 nan 0.000 0.468 58 L N 2.177 123.389 121.223 -0.019 0.000 2.637 58 L HA 0.327 4.687 4.340 0.032 0.000 0.241 58 L C -1.774 175.096 176.870 -0.000 0.000 1.398 58 L CA -0.681 54.152 54.840 -0.012 0.000 0.895 58 L CB 1.267 43.317 42.059 -0.015 0.000 1.183 58 L HN 0.152 nan 8.230 nan 0.000 0.497 59 P HA 0.051 nan 4.420 nan 0.000 0.255 59 P C 0.720 178.030 177.300 0.017 0.000 1.248 59 P CA 0.095 63.202 63.100 0.012 0.000 0.807 59 P CB 0.448 32.155 31.700 0.011 0.000 1.150 60 A N 0.783 123.612 122.820 0.015 0.000 2.584 60 A HA 0.352 4.691 4.320 0.032 0.000 0.239 60 A C 1.627 179.228 177.584 0.027 0.000 1.043 60 A CA 0.958 53.007 52.037 0.020 0.000 0.756 60 A CB -1.223 17.788 19.000 0.018 0.000 0.963 60 A HN 0.395 nan 8.150 nan 0.000 0.511 61 G N 1.562 110.379 108.800 0.029 0.000 2.205 61 G HA2 -0.322 3.657 3.960 0.032 0.000 0.261 61 G HA3 -0.322 3.657 3.960 0.032 0.000 0.261 61 G C 0.767 175.687 174.900 0.034 0.000 0.980 61 G CA 0.956 46.076 45.100 0.033 0.000 0.632 61 G HN 0.945 nan 8.290 nan 0.000 0.533 62 E N 0.410 120.630 120.200 0.033 0.000 2.481 62 E HA 0.414 4.783 4.350 0.032 0.000 0.195 62 E C 1.508 178.117 176.600 0.015 0.000 1.047 62 E CA 1.157 57.584 56.400 0.045 0.000 0.867 62 E CB -0.150 29.585 29.700 0.058 0.000 0.858 62 E HN 1.756 nan 8.360 nan 0.000 0.513 63 G N 0.671 109.473 108.800 0.004 0.000 2.728 63 G HA2 -0.287 3.692 3.960 0.032 0.000 0.294 63 G HA3 -0.287 3.692 3.960 0.032 0.000 0.294 63 G C -0.820 174.066 174.900 -0.025 0.000 1.342 63 G CA -0.467 44.625 45.100 -0.013 0.000 0.866 63 G HN 0.252 nan 8.290 nan 0.000 0.534 64 Q N 0.338 120.121 119.800 -0.028 0.000 2.247 64 Q HA 0.198 4.557 4.340 0.032 0.000 0.288 64 Q C 1.045 177.025 176.000 -0.034 0.000 1.079 64 Q CA 0.693 56.483 55.803 -0.022 0.000 0.932 64 Q CB 0.167 28.893 28.738 -0.019 0.000 1.133 64 Q HN 0.923 nan 8.270 nan 0.000 0.377 65 N N 3.938 122.630 118.700 -0.013 0.000 2.637 65 N HA -0.175 4.584 4.740 0.032 0.000 0.287 65 N C -2.343 173.148 175.510 -0.033 0.000 1.130 65 N CA -0.011 53.038 53.050 -0.001 0.000 0.764 65 N CB -0.077 38.422 38.487 0.020 0.000 0.935 65 N HN 0.416 nan 8.380 nan 0.000 0.558 66 P HA -0.148 nan 4.420 nan 0.000 0.220 66 P C 1.111 178.386 177.300 -0.041 0.000 1.144 66 P CA 1.949 65.007 63.100 -0.070 0.000 0.800 66 P CB -0.001 31.696 31.700 -0.005 0.000 0.772 67 A N -0.248 122.558 122.820 -0.023 0.000 1.902 67 A HA -0.236 4.104 4.320 0.032 0.000 0.217 67 A C 2.388 179.958 177.584 -0.024 0.000 1.181 67 A CA 1.961 53.981 52.037 -0.030 0.000 0.623 67 A CB -0.991 17.985 19.000 -0.040 0.000 0.818 67 A HN 0.032 nan 8.150 nan 0.000 0.443 68 R N 0.023 120.512 120.500 -0.018 0.000 2.073 68 R HA -0.082 4.277 4.340 0.032 0.000 0.229 68 R C 2.231 178.506 176.300 -0.042 0.000 1.120 68 R CA 1.961 58.052 56.100 -0.015 0.000 0.967 68 R CB -0.665 29.633 30.300 -0.004 0.000 0.862 68 R HN 0.696 nan 8.270 nan 0.000 0.436 69 Q N -0.381 119.358 119.800 -0.102 0.000 2.077 69 Q HA -0.172 4.187 4.340 0.032 0.000 0.206 69 Q C 2.120 178.097 176.000 -0.038 0.000 0.989 69 Q CA 1.962 57.657 55.803 -0.179 0.000 0.853 69 Q CB -0.329 28.082 28.738 -0.544 0.000 0.907 69 Q HN 0.461 nan 8.270 nan 0.000 0.418 70 A N 1.311 124.146 122.820 0.025 0.000 1.858 70 A HA -0.142 4.197 4.320 0.032 0.000 0.216 70 A C 2.384 179.996 177.584 0.047 0.000 1.190 70 A CA 1.700 53.794 52.037 0.095 0.000 0.617 70 A CB -1.025 18.015 19.000 0.066 0.000 0.827 70 A HN 0.411 nan 8.150 nan 0.000 0.443 71 A N -0.686 122.143 122.820 0.015 0.000 1.892 71 A HA -0.210 4.130 4.320 0.032 0.000 0.218 71 A C 2.224 179.818 177.584 0.015 0.000 1.188 71 A CA 2.223 54.265 52.037 0.009 0.000 0.631 71 A CB -0.558 18.442 19.000 0.000 0.000 0.822 71 A HN 0.467 nan 8.150 nan 0.000 0.447 72 M N -0.846 118.761 119.600 0.013 0.000 2.159 72 M HA -0.118 4.381 4.480 0.032 0.000 0.263 72 M C 2.131 178.447 176.300 0.026 0.000 1.063 72 M CA 2.017 57.325 55.300 0.014 0.000 1.110 72 M CB -0.948 31.654 32.600 0.003 0.000 1.374 72 M HN 0.584 nan 8.290 nan 0.000 0.411 73 K N 0.681 121.109 120.400 0.046 0.000 2.155 73 K HA 0.002 4.341 4.320 0.032 0.000 0.203 73 K C 1.771 178.395 176.600 0.040 0.000 1.052 73 K CA 1.308 57.631 56.287 0.060 0.000 0.948 73 K CB -0.047 32.522 32.500 0.114 0.000 0.728 73 K HN 0.204 nan 8.250 nan 0.000 0.448 74 A N -0.082 122.760 122.820 0.036 0.000 2.206 74 A HA 0.191 4.530 4.320 0.032 0.000 0.211 74 A C 1.449 179.043 177.584 0.016 0.000 1.158 74 A CA 0.870 52.921 52.037 0.024 0.000 0.761 74 A CB -0.560 18.453 19.000 0.022 0.000 0.801 74 A HN 0.591 nan 8.150 nan 0.000 0.473 75 G N -1.851 106.959 108.800 0.016 0.000 2.157 75 G HA2 -0.182 3.797 3.960 0.032 0.000 0.239 75 G HA3 -0.182 3.797 3.960 0.032 0.000 0.239 75 G C 0.145 175.051 174.900 0.010 0.000 0.982 75 G CA 0.009 45.116 45.100 0.011 0.000 0.650 75 G HN 0.748 nan 8.290 nan 0.000 0.527 76 V N 3.300 123.220 119.914 0.011 0.000 2.572 76 V HA 0.376 4.515 4.120 0.032 0.000 0.291 76 V C -0.633 175.468 176.094 0.010 0.000 1.039 76 V CA -0.637 61.669 62.300 0.010 0.000 1.055 76 V CB 1.065 32.893 31.823 0.008 0.000 0.969 76 V HN 0.332 nan 8.190 nan 0.000 0.482 77 P HA 0.122 nan 4.420 nan 0.000 0.276 77 P C 0.379 177.686 177.300 0.011 0.000 1.252 77 P CA -0.513 62.593 63.100 0.010 0.000 0.802 77 P CB 0.668 32.374 31.700 0.009 0.000 1.035 78 Q N 0.467 120.273 119.800 0.010 0.000 2.364 78 Q HA -0.186 4.173 4.340 0.032 0.000 0.209 78 Q C 0.687 176.695 176.000 0.012 0.000 0.977 78 Q CA 1.643 57.452 55.803 0.010 0.000 0.885 78 Q CB -0.455 28.287 28.738 0.007 0.000 0.941 78 Q HN 0.387 nan 8.270 nan 0.000 0.464 79 E N 1.241 121.448 120.200 0.012 0.000 2.427 79 E HA 0.148 4.517 4.350 0.032 0.000 0.196 79 E C 0.506 177.117 176.600 0.019 0.000 1.028 79 E CA 0.619 57.028 56.400 0.014 0.000 0.864 79 E CB 0.124 29.831 29.700 0.011 0.000 0.813 79 E HN 0.519 nan 8.360 nan 0.000 0.514 80 A N 0.737 123.570 122.820 0.021 0.000 2.292 80 A HA 0.465 4.804 4.320 0.032 0.000 0.265 80 A C 0.666 178.274 177.584 0.041 0.000 1.133 80 A CA 0.108 52.163 52.037 0.030 0.000 0.807 80 A CB 0.174 19.189 19.000 0.025 0.000 1.102 80 A HN 0.195 nan 8.150 nan 0.000 0.502 81 T N -3.235 111.356 114.554 0.062 0.000 2.888 81 T HA 0.835 5.204 4.350 0.032 0.000 0.288 81 T C -0.548 174.225 174.700 0.122 0.000 1.063 81 T CA -0.143 62.013 62.100 0.094 0.000 1.010 81 T CB 1.727 70.664 68.868 0.115 0.000 1.214 81 T HN 2.197 nan 8.240 nan 0.000 0.533 82 A N 0.937 123.861 122.820 0.174 0.000 2.594 82 A HA 0.732 5.072 4.320 0.032 0.000 0.296 82 A C -1.842 175.904 177.584 0.270 0.000 1.061 82 A CA -1.082 51.034 52.037 0.132 0.000 0.689 82 A CB 1.267 20.292 19.000 0.042 0.000 1.280 82 A HN 1.231 nan 8.150 nan 0.000 0.406 83 W N 1.055 122.344 121.300 -0.019 0.000 3.213 83 W HA 0.731 5.418 4.660 0.043 0.000 0.318 83 W C -0.319 176.188 176.519 -0.020 0.000 1.248 83 W CA -0.841 56.493 57.345 -0.020 0.000 1.187 83 W CB 0.976 30.424 29.460 -0.019 0.000 1.403 83 W HN 1.276 nan 8.180 nan 0.000 0.556 84 G N 1.401 110.308 108.800 0.179 0.000 2.471 84 G HA2 0.822 4.801 3.960 0.032 0.000 0.332 84 G HA3 0.822 4.801 3.960 0.032 0.000 0.332 84 G C -1.151 173.851 174.900 0.170 0.000 1.176 84 G CA -1.005 44.125 45.100 0.050 0.000 0.949 84 G HN 0.604 nan 8.290 nan 0.000 0.488 85 M N -0.644 118.987 119.600 0.051 0.000 2.622 85 M HA 0.653 5.152 4.480 0.032 0.000 0.276 85 M C -1.465 174.862 176.300 0.046 0.000 1.265 85 M CA -1.267 54.099 55.300 0.110 0.000 0.850 85 M CB 2.199 34.905 32.600 0.176 0.000 1.720 85 M HN 0.351 nan 8.290 nan 0.000 0.465 86 N N 0.728 119.465 118.700 0.062 0.000 2.581 86 N HA 0.323 5.083 4.740 0.032 0.000 0.279 86 N C -1.832 173.708 175.510 0.050 0.000 1.124 86 N CA -0.089 52.985 53.050 0.040 0.000 0.833 86 N CB 1.613 40.119 38.487 0.032 0.000 1.338 86 N HN 0.919 nan 8.380 nan 0.000 0.533 87 Q N 5.338 125.166 119.800 0.047 0.000 2.263 87 Q HA 0.353 4.712 4.340 0.032 0.000 0.337 87 Q C 0.282 176.315 176.000 0.055 0.000 0.906 87 Q CA -0.335 55.505 55.803 0.061 0.000 1.124 87 Q CB -0.067 28.715 28.738 0.074 0.000 1.255 87 Q HN 0.786 nan 8.270 nan 0.000 0.435 88 L N -1.243 120.003 121.223 0.038 0.000 6.223 88 L HA -0.451 3.909 4.340 0.032 0.000 0.053 88 L C 1.367 178.262 176.870 0.041 0.000 2.244 88 L CA 1.393 56.251 54.840 0.029 0.000 1.647 88 L CB -1.544 40.539 42.059 0.041 0.000 2.769 88 L HN 0.443 nan 8.230 nan 0.000 1.016 89 A N 0.012 122.877 122.820 0.076 0.000 2.067 89 A HA 0.079 4.418 4.320 0.032 0.000 0.219 89 A C 1.892 179.540 177.584 0.106 0.000 1.158 89 A CA 1.943 54.060 52.037 0.133 0.000 0.661 89 A CB -0.923 18.218 19.000 0.234 0.000 0.801 89 A HN 0.892 nan 8.150 nan 0.000 0.452 90 G N -0.905 107.947 108.800 0.086 0.000 2.598 90 G HA2 0.016 3.995 3.960 0.032 0.000 0.215 90 G HA3 0.016 3.995 3.960 0.032 0.000 0.215 90 G C 1.559 176.487 174.900 0.048 0.000 1.131 90 G CA 0.974 46.120 45.100 0.077 0.000 0.785 90 G HN 0.470 nan 8.290 nan 0.000 0.539 91 S N 0.850 116.570 115.700 0.034 0.000 2.353 91 S HA -0.099 4.390 4.470 0.032 0.000 0.222 91 S C 2.514 177.097 174.600 -0.028 0.000 1.035 91 S CA 1.268 59.469 58.200 0.002 0.000 1.025 91 S CB -0.578 62.619 63.200 -0.006 0.000 0.902 91 S HN 0.484 nan 8.310 nan 0.000 0.440 92 G N 0.796 109.585 108.800 -0.017 0.000 2.471 92 G HA2 -0.080 3.899 3.960 0.032 0.000 0.219 92 G HA3 -0.080 3.899 3.960 0.032 0.000 0.219 92 G C 1.326 176.201 174.900 -0.041 0.000 1.125 92 G CA 0.482 45.560 45.100 -0.036 0.000 0.775 92 G HN 0.384 nan 8.290 nan 0.000 0.548 93 L N 0.131 121.343 121.223 -0.019 0.000 2.202 93 L HA 0.356 4.715 4.340 0.032 0.000 0.205 93 L C 2.576 179.403 176.870 -0.071 0.000 1.083 93 L CA 1.132 55.959 54.840 -0.023 0.000 0.790 93 L CB -0.342 41.732 42.059 0.025 0.000 0.942 93 L HN 0.145 nan 8.230 nan 0.000 0.452 94 R N 0.292 120.753 120.500 -0.065 0.000 2.120 94 R HA -0.016 4.343 4.340 0.032 0.000 0.234 94 R C 2.083 178.260 176.300 -0.204 0.000 1.123 94 R CA 1.537 57.556 56.100 -0.135 0.000 0.975 94 R CB -0.737 29.534 30.300 -0.047 0.000 0.866 94 R HN 0.416 nan 8.270 nan 0.000 0.446 95 A N -0.224 122.494 122.820 -0.168 0.000 1.933 95 A HA -0.088 4.251 4.320 0.032 0.000 0.218 95 A C 2.258 179.708 177.584 -0.224 0.000 1.175 95 A CA 1.700 53.602 52.037 -0.224 0.000 0.628 95 A CB -0.652 18.209 19.000 -0.232 0.000 0.814 95 A HN 0.178 nan 8.150 nan 0.000 0.444 96 V N -0.090 119.713 119.914 -0.184 0.000 2.343 96 V HA -0.271 3.868 4.120 0.032 0.000 0.247 96 V C 3.043 179.000 176.094 -0.229 0.000 1.051 96 V CA 1.992 64.191 62.300 -0.168 0.000 1.036 96 V CB -1.334 30.421 31.823 -0.114 0.000 0.654 96 V HN 0.614 nan 8.190 nan 0.000 0.451 97 A N -0.303 122.302 122.820 -0.359 0.000 1.902 97 A HA -0.143 4.196 4.320 0.032 0.000 0.217 97 A C 2.227 179.509 177.584 -0.503 0.000 1.181 97 A CA 1.742 53.395 52.037 -0.641 0.000 0.623 97 A CB -0.537 17.651 19.000 -1.354 0.000 0.818 97 A HN 0.507 nan 8.150 nan 0.000 0.443 98 L N -0.843 120.163 121.223 -0.363 0.000 2.093 98 L HA -0.110 4.249 4.340 0.032 0.000 0.208 98 L C 2.767 179.598 176.870 -0.065 0.000 1.085 98 L CA 1.018 55.765 54.840 -0.155 0.000 0.755 98 L CB -0.610 41.424 42.059 -0.041 0.000 0.904 98 L HN 0.502 nan 8.230 nan 0.000 0.435 99 G N -0.596 108.137 108.800 -0.113 0.000 2.403 99 G HA2 -0.252 3.727 3.960 0.032 0.000 0.216 99 G HA3 -0.252 3.727 3.960 0.032 0.000 0.216 99 G C 1.602 176.471 174.900 -0.052 0.000 1.154 99 G CA 0.423 45.482 45.100 -0.068 0.000 0.784 99 G HN 0.172 nan 8.290 nan 0.000 0.538 100 M N 0.622 120.168 119.600 -0.090 0.000 2.159 100 M HA -0.075 4.424 4.480 0.032 0.000 0.263 100 M C 2.297 178.581 176.300 -0.027 0.000 1.063 100 M CA 1.587 56.851 55.300 -0.060 0.000 1.110 100 M CB -0.674 31.876 32.600 -0.085 0.000 1.374 100 M HN 0.325 nan 8.290 nan 0.000 0.411 101 Q N -0.310 119.468 119.800 -0.036 0.000 2.172 101 Q HA -0.157 4.202 4.340 0.032 0.000 0.200 101 Q C 2.002 178.022 176.000 0.033 0.000 0.964 101 Q CA 1.159 56.971 55.803 0.014 0.000 0.855 101 Q CB -0.074 28.679 28.738 0.024 0.000 0.918 101 Q HN 0.558 nan 8.270 nan 0.000 0.444 102 Q N 0.449 120.272 119.800 0.039 0.000 2.124 102 Q HA -0.116 4.243 4.340 0.032 0.000 0.202 102 Q C 2.025 178.046 176.000 0.035 0.000 0.977 102 Q CA 1.246 57.081 55.803 0.053 0.000 0.850 102 Q CB -0.177 28.609 28.738 0.080 0.000 0.901 102 Q HN 0.478 nan 8.270 nan 0.000 0.429 103 I N 0.447 121.031 120.570 0.023 0.000 2.233 103 I HA -0.181 4.009 4.170 0.032 0.000 0.243 103 I C 2.317 178.447 176.117 0.021 0.000 1.093 103 I CA 0.884 62.195 61.300 0.019 0.000 1.380 103 I CB -0.452 37.554 38.000 0.010 0.000 1.067 103 I HN 0.049 nan 8.210 nan 0.000 0.413 104 A N 0.825 123.660 122.820 0.024 0.000 1.940 104 A HA -0.229 4.110 4.320 0.032 0.000 0.219 104 A C 2.298 179.899 177.584 0.029 0.000 1.176 104 A CA 2.436 54.490 52.037 0.029 0.000 0.631 104 A CB -1.220 17.805 19.000 0.041 0.000 0.814 104 A HN 0.530 nan 8.150 nan 0.000 0.446 105 T N -4.045 110.527 114.554 0.030 0.000 3.129 105 T HA 0.395 4.764 4.350 0.032 0.000 0.251 105 T C 1.300 176.012 174.700 0.021 0.000 1.117 105 T CA 0.991 63.106 62.100 0.026 0.000 1.034 105 T CB -0.161 68.724 68.868 0.027 0.000 0.968 105 T HN 1.732 nan 8.240 nan 0.000 0.526 106 G N 1.687 110.499 108.800 0.020 0.000 2.153 106 G HA2 -0.236 3.743 3.960 0.032 0.000 0.252 106 G HA3 -0.236 3.743 3.960 0.032 0.000 0.252 106 G C 0.439 175.349 174.900 0.017 0.000 0.994 106 G CA 0.288 45.398 45.100 0.017 0.000 0.698 106 G HN 0.551 nan 8.290 nan 0.000 0.521 107 D N 0.024 120.436 120.400 0.021 0.000 2.333 107 D HA 0.411 5.070 4.640 0.032 0.000 0.208 107 D C 1.361 177.678 176.300 0.028 0.000 0.984 107 D CA 1.418 55.432 54.000 0.022 0.000 0.873 107 D CB 0.442 41.256 40.800 0.024 0.000 0.935 107 D HN 0.983 nan 8.370 nan 0.000 0.521 108 A N -0.721 122.116 122.820 0.029 0.000 2.587 108 A HA 0.536 4.875 4.320 0.032 0.000 0.293 108 A C 0.384 177.980 177.584 0.021 0.000 1.087 108 A CA -0.448 51.607 52.037 0.029 0.000 0.692 108 A CB 1.681 20.705 19.000 0.039 0.000 1.291 108 A HN -0.126 nan 8.150 nan 0.000 0.407 109 S N -0.217 115.493 115.700 0.017 0.000 2.502 109 S HA 0.380 4.869 4.470 0.032 0.000 0.228 109 S C 0.321 174.927 174.600 0.009 0.000 1.061 109 S CA 0.604 58.811 58.200 0.013 0.000 0.935 109 S CB 0.014 63.221 63.200 0.012 0.000 0.809 109 S HN 0.549 nan 8.310 nan 0.000 0.510 110 I N 2.476 123.051 120.570 0.010 0.000 2.478 110 I HA 0.400 4.590 4.170 0.032 0.000 0.287 110 I C -1.480 174.638 176.117 0.002 0.000 1.042 110 I CA -0.438 60.864 61.300 0.004 0.000 1.067 110 I CB 1.926 39.929 38.000 0.005 0.000 1.233 110 I HN 0.052 nan 8.210 nan 0.000 0.431 111 I N 6.570 127.135 120.570 -0.009 0.000 2.509 111 I HA 0.416 4.605 4.170 0.032 0.000 0.293 111 I C -0.188 175.907 176.117 -0.037 0.000 1.020 111 I CA -0.879 60.408 61.300 -0.022 0.000 1.088 111 I CB 2.312 40.294 38.000 -0.030 0.000 1.267 111 I HN 0.106 nan 8.210 nan 0.000 0.430 112 V N 4.976 124.860 119.914 -0.050 0.000 2.370 112 V HA 0.764 4.903 4.120 0.032 0.000 0.279 112 V C 0.285 176.318 176.094 -0.102 0.000 1.029 112 V CA -0.427 61.839 62.300 -0.058 0.000 0.870 112 V CB 1.320 33.118 31.823 -0.042 0.000 0.984 112 V HN 0.897 nan 8.190 nan 0.000 0.451 113 A N 3.607 126.364 122.820 -0.104 0.000 2.435 113 A HA 1.050 5.389 4.320 0.032 0.000 0.304 113 A C 0.174 177.689 177.584 -0.115 0.000 1.064 113 A CA 0.140 52.089 52.037 -0.147 0.000 0.727 113 A CB 2.147 21.046 19.000 -0.168 0.000 1.284 113 A HN 1.323 nan 8.150 nan 0.000 0.415 114 G N -0.498 108.223 108.800 -0.132 0.000 2.552 114 G HA2 0.673 4.652 3.960 0.032 0.000 0.137 114 G HA3 0.673 4.652 3.960 0.032 0.000 0.137 114 G C -0.168 174.673 174.900 -0.099 0.000 1.135 114 G CA 0.505 45.550 45.100 -0.092 0.000 1.047 114 G HN 2.063 nan 8.290 nan 0.000 0.501 115 G N -0.775 107.982 108.800 -0.072 0.000 2.608 115 G HA2 0.760 4.739 3.960 0.032 0.000 0.291 115 G HA3 0.760 4.739 3.960 0.032 0.000 0.291 115 G C -0.873 173.992 174.900 -0.060 0.000 1.425 115 G CA 0.079 45.138 45.100 -0.068 0.000 0.787 115 G HN 1.573 nan 8.290 nan 0.000 0.484 116 M N -0.737 118.827 119.600 -0.059 0.000 2.465 116 M HA 0.900 5.399 4.480 0.032 0.000 0.284 116 M C -1.771 174.494 176.300 -0.059 0.000 1.212 116 M CA -0.917 54.342 55.300 -0.068 0.000 0.910 116 M CB 2.742 35.298 32.600 -0.073 0.000 1.725 116 M HN 0.498 nan 8.290 nan 0.000 0.477 117 E N 0.792 120.950 120.200 -0.069 0.000 2.347 117 E HA 0.489 4.858 4.350 0.032 0.000 0.285 117 E C -1.964 174.606 176.600 -0.051 0.000 0.925 117 E CA -0.177 56.191 56.400 -0.053 0.000 0.779 117 E CB 2.507 32.176 29.700 -0.052 0.000 1.233 117 E HN 0.720 nan 8.360 nan 0.000 0.414 118 S N 5.075 120.755 115.700 -0.032 0.000 2.577 118 S HA 0.294 4.783 4.470 0.032 0.000 0.294 118 S C 0.702 175.322 174.600 0.034 0.000 1.161 118 S CA -0.382 57.813 58.200 -0.009 0.000 1.143 118 S CB 0.173 63.354 63.200 -0.032 0.000 0.991 118 S HN 0.714 nan 8.310 nan 0.000 0.475 119 M N 2.207 121.852 119.600 0.074 0.000 2.229 119 M HA -0.056 4.443 4.480 0.032 0.000 0.264 119 M C 2.263 178.727 176.300 0.273 0.000 1.063 119 M CA 1.167 56.556 55.300 0.148 0.000 1.114 119 M CB -0.435 32.238 32.600 0.122 0.000 1.387 119 M HN 0.574 nan 8.290 nan 0.000 0.420 120 S N 0.509 116.321 115.700 0.186 0.000 2.365 120 S HA -0.106 4.383 4.470 0.032 0.000 0.225 120 S C 1.728 176.309 174.600 -0.033 0.000 1.039 120 S CA 1.245 59.403 58.200 -0.070 0.000 1.033 120 S CB -0.189 62.916 63.200 -0.158 0.000 0.887 120 S HN 0.432 nan 8.310 nan 0.000 0.447 121 M N 0.943 120.547 119.600 0.007 0.000 2.618 121 M HA 0.277 4.776 4.480 0.032 0.000 0.240 121 M C 0.712 177.034 176.300 0.037 0.000 1.123 121 M CA -0.164 55.143 55.300 0.012 0.000 1.060 121 M CB -1.489 31.113 32.600 0.005 0.000 1.535 121 M HN 0.171 nan 8.290 nan 0.000 0.507 122 A N 3.199 126.052 122.820 0.055 0.000 2.488 122 A HA 0.423 4.762 4.320 0.032 0.000 0.249 122 A C -2.000 175.614 177.584 0.051 0.000 1.083 122 A CA -0.784 51.280 52.037 0.045 0.000 0.768 122 A CB -0.513 18.510 19.000 0.038 0.000 1.017 122 A HN 0.151 nan 8.150 nan 0.000 0.496 123 P HA 0.401 nan 4.420 nan 0.000 0.283 123 P C -0.871 176.456 177.300 0.045 0.000 1.278 123 P CA -0.418 62.736 63.100 0.091 0.000 0.834 123 P CB 0.696 32.444 31.700 0.081 0.000 1.150 124 H N -1.090 118.010 119.070 0.051 0.000 2.511 124 H HA 0.447 5.022 4.556 0.032 0.000 0.346 124 H C 0.396 175.762 175.328 0.063 0.000 1.128 124 H CA 0.245 56.327 56.048 0.056 0.000 1.342 124 H CB 0.345 30.138 29.762 0.051 0.000 1.470 124 H HN 0.630 nan 8.280 nan 0.000 0.546 125 C N 0.609 120.004 119.300 0.158 0.000 3.291 125 C HA 0.992 5.471 4.460 0.032 0.000 0.316 125 C C -0.914 174.175 174.990 0.165 0.000 1.391 125 C CA -0.590 58.511 59.018 0.137 0.000 1.394 125 C CB 0.818 28.611 27.740 0.088 0.000 1.744 125 C HN 1.034 nan 8.230 nan 0.000 0.461 126 A N 0.195 123.112 122.820 0.163 0.000 2.577 126 A HA 0.644 4.983 4.320 0.032 0.000 0.297 126 A C -1.273 176.387 177.584 0.127 0.000 1.060 126 A CA -0.233 51.915 52.037 0.184 0.000 0.697 126 A CB 0.647 19.837 19.000 0.315 0.000 1.281 126 A HN 1.359 nan 8.150 nan 0.000 0.402 127 H N 2.996 122.065 119.070 -0.001 0.000 2.800 127 H HA 0.490 5.065 4.556 0.032 0.000 0.291 127 H C -0.623 174.638 175.328 -0.111 0.000 1.076 127 H CA 0.084 56.108 56.048 -0.041 0.000 1.452 127 H CB 0.613 30.355 29.762 -0.033 0.000 1.461 127 H HN 0.539 nan 8.280 nan 0.000 0.488 128 L N 5.078 126.054 121.223 -0.411 0.000 3.069 128 L HA 0.213 4.572 4.340 0.032 0.000 0.271 128 L C 2.238 178.861 176.870 -0.411 0.000 1.201 128 L CA -0.133 54.462 54.840 -0.409 0.000 1.015 128 L CB 0.275 42.184 42.059 -0.251 0.000 1.371 128 L HN 0.560 nan 8.230 nan 0.000 0.574 129 R N 0.557 120.712 120.500 -0.574 0.000 2.075 129 R HA -0.027 4.332 4.340 0.032 0.000 0.232 129 R C 2.092 178.251 176.300 -0.237 0.000 1.126 129 R CA 1.463 57.370 56.100 -0.322 0.000 0.963 129 R CB -0.288 29.884 30.300 -0.212 0.000 0.858 129 R HN 0.347 nan 8.270 nan 0.000 0.435 130 G N 0.105 108.735 108.800 -0.283 0.000 2.848 130 G HA2 0.231 4.210 3.960 0.032 0.000 0.208 130 G HA3 0.231 4.210 3.960 0.032 0.000 0.208 130 G C 0.482 175.296 174.900 -0.142 0.000 1.152 130 G CA 0.405 45.420 45.100 -0.141 0.000 0.789 130 G HN 0.586 nan 8.290 nan 0.000 0.531 131 G N -1.482 107.197 108.800 -0.202 0.000 2.829 131 G HA2 -0.011 3.968 3.960 0.032 0.000 0.628 131 G HA3 -0.011 3.968 3.960 0.032 0.000 0.628 131 G C -0.618 174.168 174.900 -0.191 0.000 1.412 131 G CA -0.372 44.620 45.100 -0.181 0.000 0.864 131 G HN 0.910 nan 8.290 nan 0.000 0.544 132 V N 1.976 121.782 119.914 -0.179 0.000 2.325 132 V HA 0.338 4.477 4.120 0.032 0.000 0.280 132 V C 1.265 177.328 176.094 -0.052 0.000 1.016 132 V CA -0.438 61.779 62.300 -0.138 0.000 0.818 132 V CB 1.213 32.903 31.823 -0.221 0.000 1.019 132 V HN 0.820 nan 8.190 nan 0.000 0.434 133 K N 3.737 124.117 120.400 -0.032 0.000 2.057 133 K HA 0.084 4.423 4.320 0.032 0.000 0.206 133 K C 0.537 177.141 176.600 0.007 0.000 1.050 133 K CA 1.443 57.722 56.287 -0.013 0.000 0.935 133 K CB 0.161 32.655 32.500 -0.010 0.000 0.715 133 K HN 0.794 nan 8.250 nan 0.000 0.439 134 M N -3.216 116.396 119.600 0.019 0.000 2.732 134 M HA 0.463 4.962 4.480 0.032 0.000 0.272 134 M C -1.079 175.255 176.300 0.056 0.000 1.203 134 M CA -0.244 55.079 55.300 0.038 0.000 0.841 134 M CB 2.286 34.902 32.600 0.028 0.000 1.685 134 M HN 0.176 nan 8.290 nan 0.000 0.492 135 G N 1.485 110.326 108.800 0.069 0.000 2.690 135 G HA2 -0.001 3.978 3.960 0.032 0.000 0.686 135 G HA3 -0.001 3.978 3.960 0.032 0.000 0.686 135 G C -1.568 173.413 174.900 0.136 0.000 1.277 135 G CA -0.397 44.753 45.100 0.082 0.000 0.799 135 G HN 1.011 nan 8.290 nan 0.000 0.613 136 D N -0.299 120.165 120.400 0.106 0.000 2.361 136 D HA 0.636 5.295 4.640 0.032 0.000 0.239 136 D C 0.623 177.044 176.300 0.202 0.000 1.200 136 D CA 1.127 55.185 54.000 0.096 0.000 0.915 136 D CB 0.573 41.381 40.800 0.014 0.000 1.170 136 D HN 0.812 nan 8.370 nan 0.000 0.444 137 F N -2.554 117.408 119.950 0.021 0.000 2.662 137 F HA 0.533 5.079 4.527 0.031 0.000 0.312 137 F C -0.803 175.017 175.800 0.034 0.000 1.113 137 F CA -1.277 56.740 58.000 0.027 0.000 0.951 137 F CB 1.253 40.268 39.000 0.026 0.000 1.344 137 F HN -0.120 nan 8.300 nan 0.000 0.462 138 K N 2.451 122.940 120.400 0.148 0.000 2.172 138 K HA 0.428 4.767 4.320 0.032 0.000 0.276 138 K C -0.764 175.918 176.600 0.136 0.000 1.013 138 K CA -0.883 55.435 56.287 0.052 0.000 0.913 138 K CB 1.342 33.896 32.500 0.091 0.000 1.055 138 K HN 0.561 nan 8.250 nan 0.000 0.461 139 M N 4.340 123.968 119.600 0.046 0.000 2.108 139 M HA 0.254 4.753 4.480 0.032 0.000 0.347 139 M C -0.256 176.169 176.300 0.208 0.000 1.326 139 M CA -0.429 54.963 55.300 0.153 0.000 1.126 139 M CB 0.200 32.855 32.600 0.092 0.000 1.606 139 M HN 0.372 nan 8.290 nan 0.000 0.462 140 I N 2.725 123.398 120.570 0.172 0.000 2.365 140 I HA 0.107 4.296 4.170 0.032 0.000 0.291 140 I C 0.486 176.581 176.117 -0.037 0.000 1.004 140 I CA -0.424 60.929 61.300 0.089 0.000 1.311 140 I CB 1.122 39.162 38.000 0.067 0.000 1.401 140 I HN 0.481 nan 8.210 nan 0.000 0.491 141 D N 5.080 125.379 120.400 -0.168 0.000 2.342 141 D HA 0.002 4.661 4.640 0.032 0.000 0.260 141 D C 1.408 177.582 176.300 -0.210 0.000 1.278 141 D CA -0.001 53.714 54.000 -0.475 0.000 0.910 141 D CB 1.061 41.659 40.800 -0.337 0.000 1.079 141 D HN 0.681 nan 8.370 nan 0.000 0.496 142 T N 1.342 115.790 114.554 -0.177 0.000 2.881 142 T HA -0.221 4.149 4.350 0.032 0.000 0.270 142 T C 1.982 176.641 174.700 -0.068 0.000 1.068 142 T CA 0.769 62.820 62.100 -0.081 0.000 1.131 142 T CB -0.202 68.639 68.868 -0.045 0.000 0.871 142 T HN 0.511 nan 8.240 nan 0.000 0.479 143 M N 0.611 120.169 119.600 -0.072 0.000 2.117 143 M HA -0.011 4.488 4.480 0.032 0.000 0.262 143 M C 2.030 178.293 176.300 -0.062 0.000 1.065 143 M CA 1.786 57.056 55.300 -0.050 0.000 1.114 143 M CB -0.299 32.294 32.600 -0.011 0.000 1.361 143 M HN 0.290 nan 8.290 nan 0.000 0.408 144 I N -0.008 120.530 120.570 -0.052 0.000 2.277 144 I HA -0.224 3.965 4.170 0.032 0.000 0.243 144 I C 2.427 178.518 176.117 -0.042 0.000 1.094 144 I CA 0.981 62.265 61.300 -0.026 0.000 1.393 144 I CB -0.407 37.611 38.000 0.030 0.000 1.078 144 I HN 0.264 nan 8.210 nan 0.000 0.417 145 K N 1.221 121.596 120.400 -0.041 0.000 2.031 145 K HA -0.149 4.190 4.320 0.032 0.000 0.205 145 K C 1.515 178.079 176.600 -0.060 0.000 1.049 145 K CA 1.782 58.044 56.287 -0.042 0.000 0.939 145 K CB -0.153 32.328 32.500 -0.032 0.000 0.717 145 K HN 0.170 nan 8.250 nan 0.000 0.438 146 D N -1.283 119.082 120.400 -0.058 0.000 2.305 146 D HA 0.063 4.723 4.640 0.032 0.000 0.206 146 D C 1.567 177.829 176.300 -0.064 0.000 0.974 146 D CA 1.085 55.050 54.000 -0.059 0.000 0.871 146 D CB 0.351 41.125 40.800 -0.044 0.000 0.947 146 D HN 0.447 nan 8.370 nan 0.000 0.516 147 G N -0.104 108.650 108.800 -0.076 0.000 2.576 147 G HA2 0.106 4.085 3.960 0.032 0.000 0.210 147 G HA3 0.106 4.085 3.960 0.032 0.000 0.210 147 G C 1.388 176.220 174.900 -0.114 0.000 1.143 147 G CA -0.018 45.028 45.100 -0.090 0.000 0.819 147 G HN 0.195 nan 8.290 nan 0.000 0.534 148 L N 0.343 121.476 121.223 -0.150 0.000 3.039 148 L HA 0.275 4.634 4.340 0.032 0.000 0.269 148 L C 0.038 176.719 176.870 -0.315 0.000 1.169 148 L CA 0.099 54.771 54.840 -0.279 0.000 0.986 148 L CB 1.221 43.046 42.059 -0.389 0.000 1.377 148 L HN -0.079 nan 8.230 nan 0.000 0.575 149 T N 0.104 114.566 114.554 -0.153 0.000 2.795 149 T HA 0.173 4.543 4.350 0.032 0.000 0.282 149 T C -0.550 174.109 174.700 -0.068 0.000 0.980 149 T CA -0.302 61.755 62.100 -0.072 0.000 1.012 149 T CB 1.933 70.783 68.868 -0.030 0.000 0.936 149 T HN -0.026 nan 8.240 nan 0.000 0.457 150 D N 1.866 122.254 120.400 -0.022 0.000 2.425 150 D HA 0.346 5.005 4.640 0.032 0.000 0.247 150 D C 1.059 177.243 176.300 -0.194 0.000 1.147 150 D CA -0.253 53.721 54.000 -0.044 0.000 0.879 150 D CB 0.731 41.568 40.800 0.062 0.000 1.179 150 D HN 0.528 nan 8.370 nan 0.000 0.456 151 A N 3.256 125.829 122.820 -0.411 0.000 2.119 151 A HA -0.022 4.317 4.320 0.032 0.000 0.216 151 A C 1.291 178.405 177.584 -0.783 0.000 1.152 151 A CA 0.708 52.356 52.037 -0.648 0.000 0.708 151 A CB -0.441 18.051 19.000 -0.847 0.000 0.805 151 A HN 0.622 nan 8.150 nan 0.000 0.460 152 F N -2.529 117.319 119.950 -0.170 0.000 2.243 152 F HA 0.135 4.681 4.527 0.031 0.000 0.287 152 F C 1.751 177.237 175.800 -0.524 0.000 1.067 152 F CA 0.696 58.489 58.000 -0.345 0.000 1.304 152 F CB -0.670 38.100 39.000 -0.383 0.000 1.087 152 F HN 0.203 nan 8.300 nan 0.000 0.513 153 Y N -0.268 119.932 120.300 -0.167 0.000 2.462 153 Y HA 0.368 4.937 4.550 0.031 0.000 0.261 153 Y C 2.030 177.622 175.900 -0.513 0.000 1.146 153 Y CA 0.220 58.047 58.100 -0.455 0.000 1.283 153 Y CB -0.102 37.801 38.460 -0.927 0.000 1.090 153 Y HN 0.217 nan 8.280 nan 0.000 0.526 154 G N -0.122 108.538 108.800 -0.233 0.000 2.184 154 G HA2 -0.353 3.627 3.960 0.032 0.000 0.264 154 G HA3 -0.353 3.627 3.960 0.032 0.000 0.264 154 G C -0.052 174.863 174.900 0.026 0.000 0.975 154 G CA 0.592 45.632 45.100 -0.099 0.000 0.642 154 G HN 0.433 nan 8.290 nan 0.000 0.536 155 Y N -0.412 119.954 120.300 0.110 0.000 2.488 155 Y HA 0.812 5.381 4.550 0.031 0.000 0.325 155 Y C 0.555 176.510 175.900 0.092 0.000 1.204 155 Y CA -2.871 55.291 58.100 0.104 0.000 1.229 155 Y CB 0.343 38.856 38.460 0.089 0.000 1.274 155 Y HN 0.269 nan 8.280 nan 0.000 0.493 156 H N 2.572 121.789 119.070 0.245 0.000 2.757 156 H HA 0.073 4.648 4.556 0.032 0.000 0.370 156 H C 1.092 176.404 175.328 -0.026 0.000 1.172 156 H CA 0.149 56.256 56.048 0.098 0.000 1.426 156 H CB 1.085 30.912 29.762 0.108 0.000 1.438 156 H HN 0.826 nan 8.280 nan 0.000 0.612 157 M N 2.996 122.553 119.600 -0.071 0.000 2.195 157 M HA -0.129 4.370 4.480 0.032 0.000 0.260 157 M C 2.314 178.392 176.300 -0.371 0.000 1.066 157 M CA 1.473 56.754 55.300 -0.032 0.000 1.089 157 M CB -1.556 31.124 32.600 0.132 0.000 1.377 157 M HN 0.789 nan 8.290 nan 0.000 0.411 158 G N -0.624 107.845 108.800 -0.553 0.000 2.432 158 G HA2 -0.192 3.787 3.960 0.032 0.000 0.219 158 G HA3 -0.192 3.787 3.960 0.032 0.000 0.219 158 G C 1.581 175.759 174.900 -1.205 0.000 1.135 158 G CA 1.434 45.479 45.100 -1.757 0.000 0.767 158 G HN 0.407 nan 8.290 nan 0.000 0.550 159 T N 1.053 115.146 114.554 -0.769 0.000 2.777 159 T HA -0.153 4.216 4.350 0.032 0.000 0.266 159 T C 2.862 177.230 174.700 -0.553 0.000 1.040 159 T CA 2.188 63.927 62.100 -0.603 0.000 1.141 159 T CB -0.573 67.822 68.868 -0.788 0.000 0.868 159 T HN 0.605 nan 8.240 nan 0.000 0.444 160 T N 1.198 115.509 114.554 -0.404 0.000 2.720 160 T HA -0.095 4.274 4.350 0.032 0.000 0.268 160 T C 2.215 176.734 174.700 -0.301 0.000 1.037 160 T CA 1.360 63.318 62.100 -0.238 0.000 1.144 160 T CB -0.652 68.173 68.868 -0.072 0.000 0.864 160 T HN 0.320 nan 8.240 nan 0.000 0.444 161 A N 1.916 124.423 122.820 -0.522 0.000 1.908 161 A HA -0.127 4.213 4.320 0.032 0.000 0.218 161 A C 2.473 179.879 177.584 -0.297 0.000 1.181 161 A CA 1.677 53.410 52.037 -0.506 0.000 0.627 161 A CB -0.664 17.729 19.000 -1.012 0.000 0.818 161 A HN 0.526 nan 8.150 nan 0.000 0.445 162 E N 0.372 120.389 120.200 -0.304 0.000 2.085 162 E HA -0.192 4.177 4.350 0.032 0.000 0.194 162 E C 1.782 178.300 176.600 -0.137 0.000 0.994 162 E CA 1.347 57.639 56.400 -0.181 0.000 0.801 162 E CB -0.456 29.136 29.700 -0.181 0.000 0.743 162 E HN 0.590 nan 8.360 nan 0.000 0.453 163 N N 0.395 118.992 118.700 -0.173 0.000 2.120 163 N HA -0.121 4.638 4.740 0.032 0.000 0.188 163 N C 2.000 177.497 175.510 -0.021 0.000 1.024 163 N CA 0.785 53.770 53.050 -0.109 0.000 0.852 163 N CB -0.439 37.972 38.487 -0.128 0.000 1.003 163 N HN 0.004 nan 8.380 nan 0.000 0.424 164 V N 1.277 121.181 119.914 -0.018 0.000 2.323 164 V HA -0.130 4.009 4.120 0.032 0.000 0.244 164 V C 2.370 178.548 176.094 0.141 0.000 1.041 164 V CA 1.599 63.955 62.300 0.094 0.000 1.025 164 V CB -0.994 30.817 31.823 -0.020 0.000 0.656 164 V HN 0.284 nan 8.190 nan 0.000 0.451 165 A N -0.100 122.736 122.820 0.027 0.000 1.917 165 A HA -0.302 4.037 4.320 0.032 0.000 0.219 165 A C 2.295 179.922 177.584 0.072 0.000 1.182 165 A CA 2.331 54.393 52.037 0.041 0.000 0.633 165 A CB -0.465 18.533 19.000 -0.004 0.000 0.819 165 A HN 0.560 nan 8.150 nan 0.000 0.448 166 K N -1.173 119.250 120.400 0.038 0.000 2.025 166 K HA -0.138 4.201 4.320 0.032 0.000 0.207 166 K C 2.386 178.997 176.600 0.019 0.000 1.049 166 K CA 1.486 57.783 56.287 0.018 0.000 0.933 166 K CB -0.191 32.300 32.500 -0.015 0.000 0.714 166 K HN 0.590 nan 8.250 nan 0.000 0.438 167 Q N -0.874 118.948 119.800 0.037 0.000 2.226 167 Q HA -0.156 4.204 4.340 0.032 0.000 0.204 167 Q C 0.817 176.710 176.000 -0.179 0.000 0.975 167 Q CA 1.318 57.085 55.803 -0.061 0.000 0.866 167 Q CB 0.133 28.846 28.738 -0.041 0.000 0.915 167 Q HN 0.381 nan 8.270 nan 0.000 0.440 168 W N 0.169 121.444 121.300 -0.042 0.000 3.127 168 W HA 0.212 4.892 4.660 0.033 0.000 0.344 168 W C -0.241 176.260 176.519 -0.029 0.000 1.151 168 W CA -0.257 57.066 57.345 -0.036 0.000 1.765 168 W CB 0.610 30.044 29.460 -0.042 0.000 1.085 168 W HN 0.016 nan 8.180 nan 0.000 0.596 169 Q N 0.626 120.492 119.800 0.110 0.000 2.452 169 Q HA -0.212 4.148 4.340 0.032 0.000 0.318 169 Q C -0.502 175.547 176.000 0.081 0.000 1.386 169 Q CA 0.570 56.412 55.803 0.064 0.000 0.872 169 Q CB -2.265 26.490 28.738 0.028 0.000 1.151 169 Q HN 0.355 nan 8.270 nan 0.000 0.417 170 L N 1.400 122.676 121.223 0.088 0.000 2.257 170 L HA 0.282 4.641 4.340 0.032 0.000 0.290 170 L C 1.091 177.987 176.870 0.044 0.000 1.044 170 L CA -0.380 54.499 54.840 0.065 0.000 0.810 170 L CB 1.157 43.245 42.059 0.047 0.000 1.193 170 L HN 0.274 nan 8.230 nan 0.000 0.425 171 S N 2.263 117.989 115.700 0.043 0.000 2.600 171 S HA 0.163 4.652 4.470 0.032 0.000 0.265 171 S C 1.043 175.667 174.600 0.040 0.000 1.325 171 S CA -0.614 57.608 58.200 0.037 0.000 1.002 171 S CB 1.522 64.744 63.200 0.037 0.000 0.921 171 S HN 0.686 nan 8.310 nan 0.000 0.554 172 R N 0.981 121.503 120.500 0.037 0.000 2.091 172 R HA -0.125 4.234 4.340 0.032 0.000 0.238 172 R C 1.286 177.616 176.300 0.050 0.000 1.136 172 R CA 2.330 58.456 56.100 0.043 0.000 0.959 172 R CB -1.210 29.111 30.300 0.035 0.000 0.856 172 R HN 0.801 nan 8.270 nan 0.000 0.437 173 D N 0.014 120.441 120.400 0.045 0.000 2.117 173 D HA -0.172 4.487 4.640 0.032 0.000 0.197 173 D C 1.695 178.034 176.300 0.064 0.000 0.987 173 D CA 1.536 55.565 54.000 0.049 0.000 0.829 173 D CB -0.282 40.542 40.800 0.041 0.000 0.961 173 D HN 0.508 nan 8.370 nan 0.000 0.460 174 E N 0.376 120.615 120.200 0.065 0.000 2.051 174 E HA -0.220 4.149 4.350 0.032 0.000 0.192 174 E C 1.977 178.644 176.600 0.112 0.000 0.991 174 E CA 1.061 57.511 56.400 0.084 0.000 0.799 174 E CB 0.088 29.829 29.700 0.069 0.000 0.748 174 E HN 0.309 nan 8.360 nan 0.000 0.449 175 Q N 0.051 119.902 119.800 0.086 0.000 2.084 175 Q HA -0.169 4.190 4.340 0.032 0.000 0.202 175 Q C 1.835 177.928 176.000 0.155 0.000 0.978 175 Q CA 1.489 57.352 55.803 0.100 0.000 0.844 175 Q CB 0.042 28.820 28.738 0.068 0.000 0.898 175 Q HN 0.309 nan 8.270 nan 0.000 0.426 176 D N 0.376 120.845 120.400 0.116 0.000 2.144 176 D HA -0.091 4.568 4.640 0.032 0.000 0.200 176 D C 1.783 178.149 176.300 0.111 0.000 0.978 176 D CA 1.206 55.270 54.000 0.106 0.000 0.833 176 D CB -0.192 40.651 40.800 0.072 0.000 0.961 176 D HN 0.243 nan 8.370 nan 0.000 0.470 177 A N 0.478 123.365 122.820 0.112 0.000 1.908 177 A HA -0.190 4.149 4.320 0.032 0.000 0.218 177 A C 2.135 179.791 177.584 0.119 0.000 1.181 177 A CA 1.071 53.165 52.037 0.095 0.000 0.627 177 A CB -1.080 17.975 19.000 0.092 0.000 0.818 177 A HN 0.259 nan 8.150 nan 0.000 0.445 178 F N 0.863 120.829 119.950 0.027 0.000 2.134 178 F HA -0.104 4.442 4.527 0.031 0.000 0.299 178 F C 2.552 178.366 175.800 0.024 0.000 1.097 178 F CA 1.341 59.357 58.000 0.027 0.000 1.264 178 F CB -0.327 38.694 39.000 0.035 0.000 1.001 178 F HN 0.264 nan 8.300 nan 0.000 0.479 179 A N -0.191 122.798 122.820 0.281 0.000 1.883 179 A HA -0.173 4.166 4.320 0.032 0.000 0.217 179 A C 2.276 179.867 177.584 0.013 0.000 1.186 179 A CA 2.117 54.244 52.037 0.150 0.000 0.624 179 A CB -1.422 17.671 19.000 0.154 0.000 0.822 179 A HN 0.265 nan 8.150 nan 0.000 0.444 180 V N -0.219 119.701 119.914 0.009 0.000 2.407 180 V HA -0.238 3.901 4.120 0.032 0.000 0.248 180 V C 2.995 179.049 176.094 -0.067 0.000 1.055 180 V CA 1.893 64.179 62.300 -0.023 0.000 1.049 180 V CB -1.150 30.670 31.823 -0.006 0.000 0.662 180 V HN 0.631 nan 8.190 nan 0.000 0.455 181 A N -0.936 121.820 122.820 -0.108 0.000 1.930 181 A HA -0.192 4.147 4.320 0.032 0.000 0.217 181 A C 2.540 180.001 177.584 -0.204 0.000 1.175 181 A CA 1.995 53.934 52.037 -0.163 0.000 0.627 181 A CB -0.633 18.238 19.000 -0.215 0.000 0.815 181 A HN 0.467 nan 8.150 nan 0.000 0.443 182 S N -1.022 114.523 115.700 -0.257 0.000 2.355 182 S HA -0.177 4.312 4.470 0.032 0.000 0.222 182 S C 2.215 176.752 174.600 -0.104 0.000 1.031 182 S CA 1.458 59.533 58.200 -0.209 0.000 0.993 182 S CB -0.359 62.727 63.200 -0.190 0.000 0.859 182 S HN 0.573 nan 8.310 nan 0.000 0.453 183 Q N 1.316 121.065 119.800 -0.085 0.000 2.061 183 Q HA -0.113 4.247 4.340 0.032 0.000 0.204 183 Q C 1.992 177.944 176.000 -0.079 0.000 0.984 183 Q CA 1.747 57.507 55.803 -0.073 0.000 0.846 183 Q CB -0.963 27.735 28.738 -0.068 0.000 0.902 183 Q HN 0.706 nan 8.270 nan 0.000 0.421 184 N N 0.367 119.016 118.700 -0.084 0.000 2.120 184 N HA -0.129 4.630 4.740 0.032 0.000 0.188 184 N C 1.818 177.276 175.510 -0.087 0.000 1.024 184 N CA 0.775 53.774 53.050 -0.086 0.000 0.852 184 N CB -0.000 38.442 38.487 -0.074 0.000 1.003 184 N HN 0.186 nan 8.380 nan 0.000 0.424 185 K N 0.847 121.196 120.400 -0.086 0.000 2.026 185 K HA -0.088 4.251 4.320 0.032 0.000 0.208 185 K C 2.208 178.781 176.600 -0.045 0.000 1.048 185 K CA 1.240 57.481 56.287 -0.077 0.000 0.929 185 K CB -0.140 32.308 32.500 -0.087 0.000 0.713 185 K HN 0.152 nan 8.250 nan 0.000 0.439 186 A N 1.418 124.239 122.820 0.001 0.000 1.898 186 A HA -0.225 4.114 4.320 0.032 0.000 0.216 186 A C 2.072 179.699 177.584 0.072 0.000 1.181 186 A CA 1.630 53.743 52.037 0.126 0.000 0.620 186 A CB -0.461 18.611 19.000 0.120 0.000 0.819 186 A HN 0.408 nan 8.150 nan 0.000 0.442 187 E N -0.098 120.060 120.200 -0.069 0.000 2.051 187 E HA -0.154 4.216 4.350 0.032 0.000 0.192 187 E C 2.178 178.684 176.600 -0.157 0.000 0.991 187 E CA 1.125 57.398 56.400 -0.211 0.000 0.799 187 E CB -0.267 29.238 29.700 -0.325 0.000 0.748 187 E HN 0.523 nan 8.360 nan 0.000 0.449 188 A N 1.332 124.078 122.820 -0.125 0.000 1.877 188 A HA -0.141 4.198 4.320 0.032 0.000 0.216 188 A C 2.444 179.943 177.584 -0.142 0.000 1.186 188 A CA 2.049 54.016 52.037 -0.117 0.000 0.620 188 A CB -0.959 17.980 19.000 -0.102 0.000 0.822 188 A HN 0.432 nan 8.150 nan 0.000 0.443 189 A N -0.893 121.815 122.820 -0.187 0.000 1.883 189 A HA -0.280 4.059 4.320 0.032 0.000 0.217 189 A C 2.224 179.569 177.584 -0.398 0.000 1.186 189 A CA 2.036 53.843 52.037 -0.382 0.000 0.624 189 A CB -0.687 17.947 19.000 -0.610 0.000 0.822 189 A HN 0.683 nan 8.150 nan 0.000 0.444 190 Q N -0.492 119.222 119.800 -0.144 0.000 2.050 190 Q HA -0.200 4.159 4.340 0.032 0.000 0.202 190 Q C 2.046 178.048 176.000 0.003 0.000 0.980 190 Q CA 1.821 57.669 55.803 0.076 0.000 0.840 190 Q CB -0.124 28.744 28.738 0.217 0.000 0.898 190 Q HN 0.613 nan 8.270 nan 0.000 0.424 191 K N 0.079 120.458 120.400 -0.035 0.000 2.148 191 K HA -0.127 4.212 4.320 0.032 0.000 0.204 191 K C 1.339 177.914 176.600 -0.042 0.000 1.050 191 K CA 1.235 57.508 56.287 -0.024 0.000 0.942 191 K CB 0.081 32.555 32.500 -0.043 0.000 0.724 191 K HN 0.252 nan 8.250 nan 0.000 0.446 192 D N -0.888 119.464 120.400 -0.080 0.000 2.347 192 D HA 0.014 4.673 4.640 0.032 0.000 0.213 192 D C 0.959 177.208 176.300 -0.085 0.000 0.985 192 D CA 0.781 54.732 54.000 -0.083 0.000 0.879 192 D CB 0.619 41.353 40.800 -0.110 0.000 0.919 192 D HN 0.420 nan 8.370 nan 0.000 0.526 193 G N 0.797 109.540 108.800 -0.095 0.000 2.144 193 G HA2 -0.296 3.683 3.960 0.032 0.000 0.218 193 G HA3 -0.296 3.683 3.960 0.032 0.000 0.218 193 G C 1.169 175.998 174.900 -0.118 0.000 0.988 193 G CA -0.029 45.029 45.100 -0.070 0.000 0.659 193 G HN 0.286 nan 8.290 nan 0.000 0.522 194 R N -0.855 119.500 120.500 -0.241 0.000 2.235 194 R HA 0.128 4.487 4.340 0.032 0.000 0.213 194 R C 1.474 177.588 176.300 -0.311 0.000 1.059 194 R CA 1.084 56.997 56.100 -0.313 0.000 0.997 194 R CB -0.218 29.830 30.300 -0.420 0.000 0.884 194 R HN 0.429 nan 8.270 nan 0.000 0.462 195 F N 0.633 120.557 119.950 -0.043 0.000 2.776 195 F HA 0.135 4.679 4.527 0.028 0.000 0.300 195 F C 2.117 177.857 175.800 -0.099 0.000 1.116 195 F CA -0.120 57.844 58.000 -0.061 0.000 1.375 195 F CB -0.188 38.795 39.000 -0.029 0.000 1.109 195 F HN -0.127 nan 8.300 nan 0.000 0.585 196 K N 0.840 121.267 120.400 0.045 0.000 2.044 196 K HA -0.219 4.120 4.320 0.032 0.000 0.210 196 K C 1.454 177.988 176.600 -0.111 0.000 1.049 196 K CA 2.231 58.511 56.287 -0.013 0.000 0.927 196 K CB -0.149 32.341 32.500 -0.016 0.000 0.713 196 K HN 0.045 nan 8.250 nan 0.000 0.443 197 D N 0.585 120.867 120.400 -0.197 0.000 2.097 197 D HA -0.197 4.462 4.640 0.032 0.000 0.195 197 D C 1.954 177.774 176.300 -0.800 0.000 0.989 197 D CA 1.769 55.535 54.000 -0.389 0.000 0.827 197 D CB -0.216 40.364 40.800 -0.367 0.000 0.966 197 D HN 0.602 nan 8.370 nan 0.000 0.456 198 E N 0.525 120.207 120.200 -0.863 0.000 2.107 198 E HA -0.097 4.272 4.350 0.032 0.000 0.191 198 E C 0.826 177.267 176.600 -0.265 0.000 0.982 198 E CA 0.325 56.242 56.400 -0.805 0.000 0.809 198 E CB -0.120 29.387 29.700 -0.320 0.000 0.756 198 E HN 0.230 nan 8.360 nan 0.000 0.459 199 I N 2.614 123.104 120.570 -0.134 0.000 2.556 199 I HA 0.020 4.209 4.170 0.032 0.000 0.284 199 I C -0.089 176.013 176.117 -0.025 0.000 1.114 199 I CA -0.407 60.872 61.300 -0.036 0.000 1.418 199 I CB 1.525 39.533 38.000 0.015 0.000 1.394 199 I HN -0.009 nan 8.210 nan 0.000 0.552 200 V N 9.309 129.234 119.914 0.018 0.000 2.427 200 V HA 0.465 4.604 4.120 0.032 0.000 0.286 200 V C -2.165 173.980 176.094 0.085 0.000 1.034 200 V CA -2.036 60.288 62.300 0.040 0.000 0.893 200 V CB 1.626 33.476 31.823 0.046 0.000 0.982 200 V HN 0.524 nan 8.190 nan 0.000 0.452 201 P HA 0.197 nan 4.420 nan 0.000 0.271 201 P C -1.254 176.132 177.300 0.143 0.000 1.216 201 P CA 0.167 63.333 63.100 0.110 0.000 0.776 201 P CB 0.287 32.022 31.700 0.060 0.000 0.881 202 F N 3.588 123.583 119.950 0.075 0.000 2.458 202 F HA 0.421 4.960 4.527 0.020 0.000 0.336 202 F C -0.592 175.257 175.800 0.083 0.000 1.114 202 F CA -1.106 56.925 58.000 0.052 0.000 0.987 202 F CB 0.870 39.876 39.000 0.010 0.000 1.130 202 F HN 0.060 nan 8.300 nan 0.000 0.458 203 I N 7.495 127.628 120.570 -0.729 0.000 2.297 203 I HA 0.198 4.388 4.170 0.032 0.000 0.291 203 I C -0.358 175.468 176.117 -0.484 0.000 1.033 203 I CA -0.879 60.174 61.300 -0.412 0.000 1.253 203 I CB 0.739 38.541 38.000 -0.329 0.000 1.396 203 I HN 0.216 nan 8.210 nan 0.000 0.476 204 V N 7.582 127.479 119.914 -0.029 0.000 2.405 204 V HA 0.136 4.275 4.120 0.032 0.000 0.264 204 V C 0.876 176.989 176.094 0.031 0.000 1.048 204 V CA -0.705 61.683 62.300 0.147 0.000 0.966 204 V CB 0.128 32.111 31.823 0.266 0.000 1.015 204 V HN 0.525 nan 8.190 nan 0.000 0.477 205 K N 3.965 124.365 120.400 0.000 0.000 2.322 205 K HA 0.406 4.745 4.320 0.032 0.000 0.283 205 K C 0.587 177.196 176.600 0.016 0.000 1.042 205 K CA 0.158 56.436 56.287 -0.014 0.000 0.958 205 K CB 1.785 34.267 32.500 -0.030 0.000 0.984 205 K HN 0.816 nan 8.250 nan 0.000 0.473 206 G N 1.848 110.653 108.800 0.008 0.000 3.099 206 G HA2 0.266 4.246 3.960 0.032 0.000 0.151 206 G HA3 0.266 4.246 3.960 0.032 0.000 0.151 206 G C 0.528 175.431 174.900 0.005 0.000 1.265 206 G CA -0.209 44.899 45.100 0.012 0.000 0.981 206 G HN 0.533 nan 8.290 nan 0.000 0.601 207 R N -1.024 119.478 120.500 0.004 0.000 2.622 207 R HA 0.232 4.591 4.340 0.032 0.000 0.180 207 R C 1.182 177.482 176.300 -0.000 0.000 0.813 207 R CA 0.121 56.222 56.100 0.001 0.000 1.049 207 R CB -0.089 30.213 30.300 0.002 0.000 1.438 207 R HN 0.351 nan 8.270 nan 0.000 0.636 208 K N 1.797 122.198 120.400 0.001 0.000 2.504 208 K HA 0.296 4.635 4.320 0.032 0.000 0.199 208 K C 0.006 176.605 176.600 -0.001 0.000 1.028 208 K CA 0.623 56.910 56.287 -0.001 0.000 1.164 208 K CB 0.743 33.242 32.500 -0.001 0.000 0.877 208 K HN 0.448 nan 8.250 nan 0.000 0.508 209 G N 1.075 109.875 108.800 -0.001 0.000 2.329 209 G HA2 -0.052 3.927 3.960 0.032 0.000 0.308 209 G HA3 -0.052 3.927 3.960 0.032 0.000 0.308 209 G C -1.981 172.918 174.900 -0.002 0.000 1.587 209 G CA -0.992 44.106 45.100 -0.003 0.000 0.978 209 G HN -0.049 nan 8.290 nan 0.000 0.685 210 D N -0.158 120.238 120.400 -0.007 0.000 2.210 210 D HA 0.656 5.316 4.640 0.032 0.000 0.249 210 D C 0.130 176.428 176.300 -0.002 0.000 1.062 210 D CA 0.168 54.162 54.000 -0.011 0.000 0.891 210 D CB 1.875 42.658 40.800 -0.029 0.000 1.186 210 D HN 0.386 nan 8.370 nan 0.000 0.432 211 I N 1.127 121.704 120.570 0.011 0.000 2.447 211 I HA 0.132 4.321 4.170 0.032 0.000 0.287 211 I C -0.008 176.133 176.117 0.040 0.000 1.023 211 I CA -0.437 60.878 61.300 0.025 0.000 1.083 211 I CB 1.974 39.996 38.000 0.038 0.000 1.245 211 I HN 0.027 nan 8.210 nan 0.000 0.434 212 T N 5.781 120.353 114.554 0.029 0.000 2.749 212 T HA 0.353 4.722 4.350 0.032 0.000 0.295 212 T C -0.079 174.670 174.700 0.083 0.000 0.936 212 T CA -0.362 61.767 62.100 0.047 0.000 1.060 212 T CB 0.924 69.804 68.868 0.020 0.000 0.904 212 T HN 0.171 nan 8.240 nan 0.000 0.500 213 V N 4.804 124.816 119.914 0.164 0.000 2.328 213 V HA 0.320 4.460 4.120 0.032 0.000 0.278 213 V C 0.227 176.427 176.094 0.175 0.000 1.021 213 V CA -0.682 61.714 62.300 0.159 0.000 0.838 213 V CB 1.093 33.044 31.823 0.213 0.000 0.999 213 V HN 1.008 nan 8.190 nan 0.000 0.447 214 D N 2.638 123.096 120.400 0.097 0.000 2.556 214 D HA 0.378 5.037 4.640 0.032 0.000 0.237 214 D C 0.205 176.545 176.300 0.066 0.000 1.296 214 D CA 0.084 54.138 54.000 0.090 0.000 0.807 214 D CB 0.859 41.700 40.800 0.069 0.000 1.084 214 D HN 0.536 nan 8.370 nan 0.000 0.510 215 A N 0.254 123.100 122.820 0.044 0.000 2.355 215 A HA 0.460 4.799 4.320 0.032 0.000 0.317 215 A C -0.616 176.970 177.584 0.002 0.000 1.094 215 A CA -0.760 51.301 52.037 0.040 0.000 0.764 215 A CB 0.970 19.997 19.000 0.045 0.000 1.230 215 A HN -0.013 nan 8.150 nan 0.000 0.448 216 D N 2.431 122.827 120.400 -0.008 0.000 2.383 216 D HA 0.003 4.662 4.640 0.032 0.000 0.275 216 D C 1.197 177.505 176.300 0.012 0.000 1.344 216 D CA 0.635 54.613 54.000 -0.036 0.000 0.984 216 D CB 0.683 41.410 40.800 -0.121 0.000 1.104 216 D HN 0.788 nan 8.370 nan 0.000 0.524 217 E N 1.773 121.969 120.200 -0.007 0.000 2.481 217 E HA -0.194 4.175 4.350 0.032 0.000 0.195 217 E C 1.212 177.868 176.600 0.094 0.000 1.047 217 E CA 0.258 56.664 56.400 0.009 0.000 0.867 217 E CB -0.068 29.596 29.700 -0.060 0.000 0.858 217 E HN 0.444 nan 8.360 nan 0.000 0.513 218 Y N 1.616 121.901 120.300 -0.025 0.000 2.519 218 Y HA 0.243 4.812 4.550 0.031 0.000 0.287 218 Y C 0.502 176.420 175.900 0.030 0.000 1.128 218 Y CA -0.642 57.458 58.100 -0.000 0.000 1.282 218 Y CB 0.264 38.723 38.460 -0.001 0.000 1.027 218 Y HN -0.094 nan 8.280 nan 0.000 0.551 219 I N 3.929 124.502 120.570 0.004 0.000 2.598 219 I HA -0.007 4.182 4.170 0.032 0.000 0.284 219 I C 0.050 176.201 176.117 0.056 0.000 1.140 219 I CA 0.363 61.654 61.300 -0.015 0.000 1.420 219 I CB 0.362 38.407 38.000 0.075 0.000 1.387 219 I HN 0.069 nan 8.210 nan 0.000 0.553 220 R N 5.320 125.806 120.500 -0.024 0.000 2.254 220 R HA 0.456 4.815 4.340 0.032 0.000 0.318 220 R C -0.956 175.429 176.300 0.142 0.000 1.031 220 R CA -0.925 55.202 56.100 0.045 0.000 0.905 220 R CB 0.536 30.801 30.300 -0.059 0.000 1.050 220 R HN 0.443 nan 8.270 nan 0.000 0.456 221 H N 0.958 120.000 119.070 -0.048 0.000 2.580 221 H HA 0.252 4.827 4.556 0.031 0.000 0.322 221 H C 1.227 176.537 175.328 -0.030 0.000 1.082 221 H CA 0.300 56.329 56.048 -0.031 0.000 1.383 221 H CB 1.451 31.200 29.762 -0.021 0.000 1.450 221 H HN 0.980 nan 8.280 nan 0.000 0.505 222 G N 1.817 110.645 108.800 0.046 0.000 2.221 222 G HA2 -0.197 3.782 3.960 0.032 0.000 0.265 222 G HA3 -0.197 3.782 3.960 0.032 0.000 0.265 222 G C 0.438 175.342 174.900 0.006 0.000 1.041 222 G CA 0.048 45.160 45.100 0.020 0.000 0.807 222 G HN 0.933 nan 8.290 nan 0.000 0.502 223 A N 0.390 123.207 122.820 -0.006 0.000 2.548 223 A HA 0.588 4.927 4.320 0.032 0.000 0.247 223 A C 1.071 178.648 177.584 -0.011 0.000 1.067 223 A CA 1.358 53.387 52.037 -0.013 0.000 0.757 223 A CB 0.128 19.110 19.000 -0.029 0.000 0.996 223 A HN 1.926 nan 8.150 nan 0.000 0.504 224 T N 0.802 115.353 114.554 -0.005 0.000 2.925 224 T HA 0.447 4.816 4.350 0.032 0.000 0.285 224 T C 0.882 175.584 174.700 0.002 0.000 1.021 224 T CA -0.643 61.455 62.100 -0.002 0.000 1.042 224 T CB 1.070 69.939 68.868 0.000 0.000 1.037 224 T HN 0.506 nan 8.240 nan 0.000 0.481 225 L N 1.185 122.411 121.223 0.005 0.000 2.046 225 L HA 0.052 4.411 4.340 0.032 0.000 0.208 225 L C 1.876 178.754 176.870 0.013 0.000 1.077 225 L CA 1.927 56.774 54.840 0.012 0.000 0.747 225 L CB -1.116 40.951 42.059 0.013 0.000 0.896 225 L HN 0.776 nan 8.230 nan 0.000 0.432 226 D N -0.874 119.532 120.400 0.009 0.000 2.133 226 D HA -0.202 4.457 4.640 0.032 0.000 0.195 226 D C 2.462 178.768 176.300 0.009 0.000 0.997 226 D CA 1.611 55.617 54.000 0.009 0.000 0.840 226 D CB -0.234 40.570 40.800 0.006 0.000 0.947 226 D HN 0.553 nan 8.370 nan 0.000 0.452 227 S N -0.670 115.034 115.700 0.007 0.000 2.399 227 S HA -0.167 4.322 4.470 0.032 0.000 0.231 227 S C 1.887 176.493 174.600 0.010 0.000 1.022 227 S CA 0.836 59.040 58.200 0.006 0.000 0.983 227 S CB -0.165 63.036 63.200 0.002 0.000 0.803 227 S HN 0.032 nan 8.310 nan 0.000 0.480 228 M N 2.103 121.712 119.600 0.015 0.000 2.193 228 M HA 0.375 4.874 4.480 0.032 0.000 0.265 228 M C 2.317 178.633 176.300 0.026 0.000 1.071 228 M CA 1.185 56.500 55.300 0.025 0.000 1.140 228 M CB -1.095 31.524 32.600 0.033 0.000 1.369 228 M HN 0.459 nan 8.290 nan 0.000 0.423 229 A N -0.925 121.908 122.820 0.022 0.000 2.014 229 A HA -0.123 4.216 4.320 0.032 0.000 0.218 229 A C 2.083 179.676 177.584 0.015 0.000 1.163 229 A CA 1.376 53.425 52.037 0.020 0.000 0.652 229 A CB -0.531 18.480 19.000 0.018 0.000 0.808 229 A HN 0.506 nan 8.150 nan 0.000 0.449 230 K N -0.587 119.820 120.400 0.011 0.000 2.418 230 K HA 0.221 4.560 4.320 0.032 0.000 0.195 230 K C -0.094 176.508 176.600 0.004 0.000 1.035 230 K CA -0.115 56.176 56.287 0.007 0.000 1.003 230 K CB -0.114 32.389 32.500 0.005 0.000 0.793 230 K HN 0.427 nan 8.250 nan 0.000 0.494 231 L N 1.548 122.774 121.223 0.006 0.000 2.452 231 L HA 0.135 4.494 4.340 0.032 0.000 0.267 231 L C 0.394 177.260 176.870 -0.006 0.000 1.188 231 L CA -0.304 54.536 54.840 -0.001 0.000 0.821 231 L CB 0.461 42.523 42.059 0.004 0.000 1.102 231 L HN 0.001 nan 8.230 nan 0.000 0.470 232 R N 1.844 122.332 120.500 -0.020 0.000 2.500 232 R HA 0.343 4.703 4.340 0.032 0.000 0.277 232 R C -2.281 173.993 176.300 -0.044 0.000 1.026 232 R CA -1.601 54.483 56.100 -0.027 0.000 1.058 232 R CB 0.437 30.717 30.300 -0.033 0.000 1.078 232 R HN 0.344 nan 8.270 nan 0.000 0.509 233 P HA -0.017 nan 4.420 nan 0.000 0.266 233 P C -0.617 176.607 177.300 -0.128 0.000 1.195 233 P CA 0.295 63.369 63.100 -0.044 0.000 0.768 233 P CB 0.970 32.663 31.700 -0.012 0.000 0.838 234 A N 1.475 124.142 122.820 -0.256 0.000 2.197 234 A HA 0.197 4.537 4.320 0.032 0.000 0.210 234 A C 0.893 178.012 177.584 -0.776 0.000 1.180 234 A CA 0.519 52.213 52.037 -0.571 0.000 0.846 234 A CB -0.523 17.980 19.000 -0.829 0.000 0.884 234 A HN 0.480 nan 8.150 nan 0.000 0.487 235 F N -0.879 119.025 119.950 -0.075 0.000 2.778 235 F HA 0.307 4.853 4.527 0.031 0.000 0.314 235 F C 0.052 175.804 175.800 -0.081 0.000 1.073 235 F CA -0.481 57.461 58.000 -0.097 0.000 1.218 235 F CB 0.814 39.733 39.000 -0.135 0.000 1.037 235 F HN 0.083 nan 8.300 nan 0.000 0.594 236 D N -0.225 120.224 120.400 0.083 0.000 2.855 236 D HA 0.249 4.908 4.640 0.032 0.000 0.241 236 D C 0.414 176.719 176.300 0.008 0.000 1.277 236 D CA -0.272 53.746 54.000 0.031 0.000 0.918 236 D CB 1.778 42.585 40.800 0.012 0.000 1.462 236 D HN -0.288 nan 8.370 nan 0.000 0.559 237 K N 1.182 121.582 120.400 0.000 0.000 2.283 237 K HA -0.040 4.299 4.320 0.032 0.000 0.202 237 K C 1.043 177.641 176.600 -0.003 0.000 1.048 237 K CA 0.887 57.170 56.287 -0.007 0.000 0.948 237 K CB 0.122 32.619 32.500 -0.006 0.000 0.742 237 K HN 0.577 nan 8.250 nan 0.000 0.458 238 E N -0.465 119.734 120.200 -0.001 0.000 2.511 238 E HA 0.200 4.569 4.350 0.032 0.000 0.214 238 E C 0.394 176.995 176.600 0.002 0.000 1.062 238 E CA -0.349 56.051 56.400 -0.000 0.000 1.213 238 E CB 0.268 29.967 29.700 -0.001 0.000 1.214 238 E HN 0.088 nan 8.360 nan 0.000 0.441 239 G N -0.131 108.672 108.800 0.006 0.000 2.568 239 G HA2 0.255 4.234 3.960 0.032 0.000 0.293 239 G HA3 0.255 4.234 3.960 0.032 0.000 0.293 239 G C 0.157 175.069 174.900 0.020 0.000 1.347 239 G CA 0.022 45.130 45.100 0.013 0.000 1.039 239 G HN 0.109 nan 8.290 nan 0.000 0.523 240 T N -1.756 112.817 114.554 0.031 0.000 2.993 240 T HA 0.192 4.561 4.350 0.032 0.000 0.260 240 T C 0.238 174.978 174.700 0.066 0.000 0.939 240 T CA 0.010 62.133 62.100 0.039 0.000 0.886 240 T CB 0.132 69.017 68.868 0.028 0.000 1.209 240 T HN 0.208 nan 8.240 nan 0.000 0.518 241 V N 3.991 123.963 119.914 0.097 0.000 2.461 241 V HA 0.559 4.698 4.120 0.032 0.000 0.275 241 V C 0.650 176.856 176.094 0.188 0.000 1.047 241 V CA -0.239 62.169 62.300 0.181 0.000 0.955 241 V CB 0.820 32.767 31.823 0.207 0.000 0.988 241 V HN 0.633 nan 8.190 nan 0.000 0.471 242 T N 1.514 116.172 114.554 0.173 0.000 2.864 242 T HA 0.675 5.044 4.350 0.032 0.000 0.289 242 T C 1.076 175.844 174.700 0.112 0.000 1.082 242 T CA -0.075 62.068 62.100 0.073 0.000 1.009 242 T CB 1.971 70.867 68.868 0.047 0.000 1.234 242 T HN 0.633 nan 8.240 nan 0.000 0.526 243 A N 0.369 123.205 122.820 0.026 0.000 1.986 243 A HA 0.149 4.489 4.320 0.032 0.000 0.220 243 A C 2.254 179.898 177.584 0.100 0.000 1.171 243 A CA 2.064 54.138 52.037 0.060 0.000 0.640 243 A CB -1.574 17.434 19.000 0.014 0.000 0.811 243 A HN 1.169 nan 8.150 nan 0.000 0.451 244 G N 0.283 109.131 108.800 0.080 0.000 2.464 244 G HA2 -0.122 3.858 3.960 0.032 0.000 0.217 244 G HA3 -0.122 3.858 3.960 0.032 0.000 0.217 244 G C 0.974 175.938 174.900 0.107 0.000 1.138 244 G CA 0.986 46.130 45.100 0.075 0.000 0.793 244 G HN 0.775 nan 8.290 nan 0.000 0.539 245 N N -0.022 118.766 118.700 0.146 0.000 2.214 245 N HA 0.473 5.232 4.740 0.032 0.000 0.214 245 N C 0.305 175.953 175.510 0.229 0.000 1.132 245 N CA 0.159 53.316 53.050 0.178 0.000 0.856 245 N CB 0.521 39.107 38.487 0.165 0.000 1.020 245 N HN 0.265 nan 8.380 nan 0.000 0.509 246 A N -0.636 122.327 122.820 0.237 0.000 2.299 246 A HA 0.715 5.054 4.320 0.032 0.000 0.332 246 A C 0.265 177.888 177.584 0.065 0.000 1.131 246 A CA -0.639 51.502 52.037 0.174 0.000 0.844 246 A CB 1.096 20.303 19.000 0.346 0.000 1.251 246 A HN 0.202 nan 8.150 nan 0.000 0.486 247 S N -0.803 114.838 115.700 -0.098 0.000 2.640 247 S HA 0.622 5.111 4.470 0.032 0.000 0.262 247 S C 0.680 175.324 174.600 0.073 0.000 1.232 247 S CA 0.236 58.459 58.200 0.039 0.000 0.988 247 S CB 0.559 63.741 63.200 -0.030 0.000 1.034 247 S HN 1.371 nan 8.310 nan 0.000 0.569 248 G N -0.510 108.306 108.800 0.026 0.000 3.075 248 G HA2 0.620 4.599 3.960 0.032 0.000 0.253 248 G HA3 0.620 4.599 3.960 0.032 0.000 0.253 248 G C -1.512 173.238 174.900 -0.250 0.000 1.353 248 G CA -0.887 44.115 45.100 -0.163 0.000 1.051 248 G HN 0.693 nan 8.290 nan 0.000 0.553 249 L N 0.726 121.742 121.223 -0.345 0.000 2.272 249 L HA 0.497 4.856 4.340 0.032 0.000 0.289 249 L C -0.570 176.168 176.870 -0.220 0.000 1.032 249 L CA -0.566 54.056 54.840 -0.363 0.000 0.810 249 L CB 1.349 42.934 42.059 -0.791 0.000 1.205 249 L HN 0.479 nan 8.230 nan 0.000 0.422 250 N N 1.123 119.752 118.700 -0.119 0.000 2.708 250 N HA 0.499 5.258 4.740 0.032 0.000 0.257 250 N C -1.892 173.626 175.510 0.013 0.000 1.373 250 N CA -0.933 52.076 53.050 -0.068 0.000 0.843 250 N CB 2.033 40.424 38.487 -0.161 0.000 1.503 250 N HN 0.401 nan 8.380 nan 0.000 0.504 251 D N -0.286 120.150 120.400 0.060 0.000 2.481 251 D HA 0.764 5.423 4.640 0.032 0.000 0.244 251 D C -0.107 176.261 176.300 0.113 0.000 1.057 251 D CA -0.298 53.757 54.000 0.091 0.000 0.848 251 D CB 1.965 42.872 40.800 0.177 0.000 1.388 251 D HN 0.663 nan 8.370 nan 0.000 0.475 252 G N -0.728 108.072 108.800 -0.000 0.000 2.313 252 G HA2 0.628 4.608 3.960 0.032 0.000 0.296 252 G HA3 0.628 4.608 3.960 0.032 0.000 0.296 252 G C -1.980 172.856 174.900 -0.107 0.000 1.356 252 G CA -0.191 44.881 45.100 -0.046 0.000 0.833 252 G HN 0.642 nan 8.290 nan 0.000 0.552 253 A N -1.333 121.421 122.820 -0.110 0.000 2.587 253 A HA 1.149 5.489 4.320 0.032 0.000 0.293 253 A C -0.368 177.188 177.584 -0.047 0.000 1.087 253 A CA 0.263 52.246 52.037 -0.089 0.000 0.692 253 A CB 1.518 20.443 19.000 -0.124 0.000 1.291 253 A HN 2.640 nan 8.150 nan 0.000 0.407 254 A N -0.494 122.307 122.820 -0.031 0.000 2.589 254 A HA 1.011 5.350 4.320 0.032 0.000 0.296 254 A C -0.571 177.008 177.584 -0.009 0.000 1.062 254 A CA 0.142 52.177 52.037 -0.004 0.000 0.686 254 A CB 1.041 20.048 19.000 0.012 0.000 1.282 254 A HN 2.705 nan 8.150 nan 0.000 0.404 255 A N -0.126 122.700 122.820 0.010 0.000 2.609 255 A HA 1.035 5.375 4.320 0.032 0.000 0.291 255 A C -0.529 177.062 177.584 0.012 0.000 1.096 255 A CA -0.009 52.024 52.037 -0.006 0.000 0.684 255 A CB 1.063 20.051 19.000 -0.020 0.000 1.282 255 A HN 2.643 nan 8.150 nan 0.000 0.412 256 A N 0.406 123.220 122.820 -0.011 0.000 2.454 256 A HA 0.749 5.088 4.320 0.032 0.000 0.302 256 A C -1.286 176.286 177.584 -0.020 0.000 1.079 256 A CA -0.498 51.534 52.037 -0.009 0.000 0.731 256 A CB 1.411 20.398 19.000 -0.022 0.000 1.299 256 A HN 1.584 nan 8.150 nan 0.000 0.413 257 L N 2.758 123.974 121.223 -0.012 0.000 2.296 257 L HA 0.674 5.034 4.340 0.032 0.000 0.286 257 L C -1.365 175.493 176.870 -0.019 0.000 1.023 257 L CA -0.365 54.466 54.840 -0.015 0.000 0.812 257 L CB 0.681 42.739 42.059 -0.002 0.000 1.223 257 L HN 0.712 nan 8.230 nan 0.000 0.421 258 L N 6.578 127.788 121.223 -0.023 0.000 2.342 258 L HA 0.681 5.040 4.340 0.032 0.000 0.271 258 L C 0.045 176.908 176.870 -0.012 0.000 1.008 258 L CA -0.555 54.272 54.840 -0.021 0.000 0.818 258 L CB 1.930 43.971 42.059 -0.031 0.000 1.296 258 L HN 0.746 nan 8.230 nan 0.000 0.427 259 M N 0.136 119.731 119.600 -0.007 0.000 2.773 259 M HA 0.482 4.981 4.480 0.032 0.000 0.270 259 M C -0.652 175.649 176.300 0.002 0.000 1.238 259 M CA -0.767 54.532 55.300 -0.001 0.000 0.832 259 M CB 2.099 34.700 32.600 0.001 0.000 1.672 259 M HN 0.481 nan 8.290 nan 0.000 0.480 260 S N -0.268 115.436 115.700 0.006 0.000 2.573 260 S HA 0.094 4.583 4.470 0.032 0.000 0.277 260 S C 0.696 175.301 174.600 0.008 0.000 1.346 260 S CA 0.477 58.682 58.200 0.008 0.000 1.034 260 S CB 1.121 64.328 63.200 0.011 0.000 0.879 260 S HN 0.961 nan 8.310 nan 0.000 0.528 261 E N 1.928 122.135 120.200 0.011 0.000 2.097 261 E HA -0.219 4.150 4.350 0.032 0.000 0.196 261 E C 2.158 178.765 176.600 0.011 0.000 1.000 261 E CA 1.389 57.796 56.400 0.011 0.000 0.804 261 E CB -0.594 29.115 29.700 0.016 0.000 0.740 261 E HN 0.881 nan 8.360 nan 0.000 0.454 262 A N 0.837 123.663 122.820 0.011 0.000 1.933 262 A HA -0.246 4.093 4.320 0.032 0.000 0.218 262 A C 2.005 179.594 177.584 0.009 0.000 1.175 262 A CA 1.833 53.877 52.037 0.010 0.000 0.628 262 A CB -0.565 18.441 19.000 0.011 0.000 0.814 262 A HN 0.395 nan 8.150 nan 0.000 0.444 263 E N 0.137 120.342 120.200 0.008 0.000 2.072 263 E HA -0.033 4.336 4.350 0.032 0.000 0.191 263 E C 1.979 178.583 176.600 0.007 0.000 0.985 263 E CA 1.425 57.829 56.400 0.007 0.000 0.801 263 E CB -0.384 29.320 29.700 0.007 0.000 0.750 263 E HN 0.465 nan 8.360 nan 0.000 0.452 264 A N 0.230 123.054 122.820 0.006 0.000 1.902 264 A HA -0.203 4.136 4.320 0.032 0.000 0.217 264 A C 2.442 180.030 177.584 0.006 0.000 1.181 264 A CA 1.941 53.981 52.037 0.005 0.000 0.623 264 A CB -1.157 17.845 19.000 0.003 0.000 0.818 264 A HN 0.356 nan 8.150 nan 0.000 0.443 265 S N -0.619 115.085 115.700 0.007 0.000 2.370 265 S HA -0.214 4.275 4.470 0.032 0.000 0.226 265 S C 2.194 176.799 174.600 0.007 0.000 1.033 265 S CA 1.497 59.702 58.200 0.007 0.000 1.011 265 S CB -0.393 62.812 63.200 0.008 0.000 0.852 265 S HN 0.607 nan 8.310 nan 0.000 0.457 266 R N 0.342 120.846 120.500 0.007 0.000 2.103 266 R HA -0.044 4.315 4.340 0.032 0.000 0.242 266 R C 2.413 178.717 176.300 0.007 0.000 1.142 266 R CA 1.699 57.803 56.100 0.007 0.000 0.960 266 R CB -0.311 29.993 30.300 0.007 0.000 0.858 266 R HN 0.441 nan 8.270 nan 0.000 0.439 267 R N -0.556 119.948 120.500 0.007 0.000 2.299 267 R HA 0.076 4.435 4.340 0.032 0.000 0.197 267 R C 0.974 177.278 176.300 0.007 0.000 0.971 267 R CA 0.514 56.618 56.100 0.007 0.000 1.030 267 R CB 0.380 30.684 30.300 0.007 0.000 0.932 267 R HN 0.383 nan 8.270 nan 0.000 0.477 268 G N 1.909 110.713 108.800 0.007 0.000 2.221 268 G HA2 -0.279 3.700 3.960 0.032 0.000 0.265 268 G HA3 -0.279 3.700 3.960 0.032 0.000 0.265 268 G C 0.071 174.976 174.900 0.007 0.000 1.041 268 G CA -0.095 45.010 45.100 0.007 0.000 0.807 268 G HN 0.251 nan 8.290 nan 0.000 0.502 269 I N -0.014 120.560 120.570 0.007 0.000 2.474 269 I HA 0.263 4.453 4.170 0.032 0.000 0.287 269 I C 0.696 176.815 176.117 0.003 0.000 1.048 269 I CA -0.551 60.752 61.300 0.006 0.000 1.383 269 I CB 1.414 39.416 38.000 0.005 0.000 1.412 269 I HN 0.120 nan 8.210 nan 0.000 0.531 270 Q N 9.313 129.115 119.800 0.003 0.000 2.421 270 Q HA 0.360 4.719 4.340 0.032 0.000 0.242 270 Q C -2.440 173.554 176.000 -0.011 0.000 1.024 270 Q CA -2.085 53.717 55.803 -0.002 0.000 0.891 270 Q CB 0.562 29.300 28.738 0.001 0.000 1.222 270 Q HN 0.222 nan 8.270 nan 0.000 0.483 271 P HA 0.023 nan 4.420 nan 0.000 0.274 271 P C 0.088 177.358 177.300 -0.050 0.000 1.237 271 P CA -0.520 62.564 63.100 -0.028 0.000 0.793 271 P CB 0.844 32.533 31.700 -0.018 0.000 0.977 272 L N 0.012 121.183 121.223 -0.086 0.000 2.376 272 L HA 0.254 4.613 4.340 0.032 0.000 0.219 272 L C 1.320 178.138 176.870 -0.086 0.000 1.133 272 L CA 1.281 56.039 54.840 -0.137 0.000 0.816 272 L CB -1.481 40.433 42.059 -0.242 0.000 0.933 272 L HN 0.756 nan 8.230 nan 0.000 0.449 273 G N -1.274 107.497 108.800 -0.048 0.000 2.328 273 G HA2 0.331 4.310 3.960 0.032 0.000 0.295 273 G HA3 0.331 4.310 3.960 0.032 0.000 0.295 273 G C -1.372 173.533 174.900 0.008 0.000 1.413 273 G CA -0.929 44.164 45.100 -0.010 0.000 0.817 273 G HN -0.035 nan 8.290 nan 0.000 0.546 274 R N 0.038 120.560 120.500 0.036 0.000 2.445 274 R HA 0.653 5.012 4.340 0.032 0.000 0.308 274 R C -0.418 175.910 176.300 0.047 0.000 0.961 274 R CA -0.879 55.245 56.100 0.040 0.000 0.862 274 R CB 1.034 31.367 30.300 0.055 0.000 1.144 274 R HN 0.411 nan 8.270 nan 0.000 0.447 275 I N 6.163 126.752 120.570 0.030 0.000 2.347 275 I HA -0.011 4.178 4.170 0.032 0.000 0.294 275 I C 1.399 177.527 176.117 0.020 0.000 1.090 275 I CA -0.134 61.184 61.300 0.029 0.000 1.314 275 I CB 1.523 39.536 38.000 0.022 0.000 1.423 275 I HN 0.606 nan 8.210 nan 0.000 0.503 276 V N 4.501 124.403 119.914 -0.021 0.000 2.992 276 V HA 0.133 4.272 4.120 0.032 0.000 0.250 276 V C 0.726 176.736 176.094 -0.139 0.000 1.090 276 V CA 1.382 63.623 62.300 -0.098 0.000 1.101 276 V CB 0.289 32.016 31.823 -0.160 0.000 0.743 276 V HN 0.817 nan 8.190 nan 0.000 0.468 277 S N -0.459 115.177 115.700 -0.106 0.000 2.595 277 S HA 0.573 5.062 4.470 0.032 0.000 0.270 277 S C -1.360 173.305 174.600 0.108 0.000 1.145 277 S CA -0.278 57.885 58.200 -0.062 0.000 0.825 277 S CB 1.230 64.291 63.200 -0.232 0.000 1.107 277 S HN 1.292 nan 8.310 nan 0.000 0.461 278 W N 0.635 121.889 121.300 -0.077 0.000 3.042 278 W HA 0.856 5.540 4.660 0.039 0.000 0.342 278 W C -1.679 174.824 176.519 -0.027 0.000 1.240 278 W CA -0.839 56.481 57.345 -0.041 0.000 1.166 278 W CB 0.983 30.430 29.460 -0.022 0.000 1.469 278 W HN 1.555 nan 8.180 nan 0.000 0.579 279 A N 1.123 123.811 122.820 -0.220 0.000 2.605 279 A HA 0.651 4.990 4.320 0.032 0.000 0.294 279 A C -1.672 175.848 177.584 -0.106 0.000 1.062 279 A CA -0.394 51.331 52.037 -0.521 0.000 0.682 279 A CB 1.580 20.399 19.000 -0.302 0.000 1.278 279 A HN 0.794 nan 8.150 nan 0.000 0.410 280 T N 0.393 114.853 114.554 -0.156 0.000 2.916 280 T HA 0.660 5.030 4.350 0.032 0.000 0.298 280 T C -1.543 173.159 174.700 0.003 0.000 1.031 280 T CA -0.248 61.893 62.100 0.068 0.000 0.993 280 T CB 1.108 70.137 68.868 0.269 0.000 1.045 280 T HN 1.305 nan 8.240 nan 0.000 0.454 281 V N 2.829 122.760 119.914 0.028 0.000 3.049 281 V HA 0.844 4.983 4.120 0.032 0.000 0.309 281 V C 0.734 176.848 176.094 0.033 0.000 1.148 281 V CA -0.875 61.432 62.300 0.012 0.000 0.990 281 V CB 2.230 34.050 31.823 -0.006 0.000 1.039 281 V HN 1.059 nan 8.190 nan 0.000 0.430 282 G N 0.799 109.613 108.800 0.025 0.000 2.462 282 G HA2 0.765 4.744 3.960 0.032 0.000 0.319 282 G HA3 0.765 4.744 3.960 0.032 0.000 0.319 282 G C -0.594 174.321 174.900 0.025 0.000 1.171 282 G CA -0.141 44.977 45.100 0.030 0.000 0.920 282 G HN 1.281 nan 8.290 nan 0.000 0.499 283 V N -2.123 117.810 119.914 0.032 0.000 3.165 283 V HA 0.589 4.728 4.120 0.032 0.000 0.309 283 V C -0.556 175.557 176.094 0.032 0.000 1.267 283 V CA -1.277 61.043 62.300 0.033 0.000 1.067 283 V CB 1.751 33.602 31.823 0.047 0.000 1.082 283 V HN 0.644 nan 8.190 nan 0.000 0.451 284 D N 1.345 121.767 120.400 0.035 0.000 2.425 284 D HA 0.235 4.894 4.640 0.032 0.000 0.247 284 D C -1.723 174.621 176.300 0.074 0.000 1.147 284 D CA -1.061 52.965 54.000 0.043 0.000 0.879 284 D CB 2.105 42.931 40.800 0.042 0.000 1.179 284 D HN 0.396 nan 8.370 nan 0.000 0.456 285 P HA -0.136 nan 4.420 nan 0.000 0.218 285 P C 1.019 178.417 177.300 0.164 0.000 1.148 285 P CA 1.247 64.463 63.100 0.193 0.000 0.822 285 P CB 0.250 32.154 31.700 0.340 0.000 0.784 286 K N -0.432 120.012 120.400 0.074 0.000 2.211 286 K HA -0.052 4.287 4.320 0.032 0.000 0.204 286 K C 0.969 177.570 176.600 0.001 0.000 1.047 286 K CA 1.418 57.675 56.287 -0.050 0.000 0.935 286 K CB -0.250 32.122 32.500 -0.213 0.000 0.728 286 K HN 0.168 nan 8.250 nan 0.000 0.452 287 V N -0.769 119.162 119.914 0.028 0.000 2.759 287 V HA 0.126 4.266 4.120 0.032 0.000 0.342 287 V C 0.934 177.058 176.094 0.050 0.000 1.228 287 V CA -0.534 61.788 62.300 0.037 0.000 1.302 287 V CB 0.071 31.934 31.823 0.067 0.000 1.496 287 V HN 0.132 nan 8.190 nan 0.000 0.628 288 M N 0.780 120.417 119.600 0.061 0.000 2.260 288 M HA 0.125 4.624 4.480 0.032 0.000 0.261 288 M C 1.746 178.084 176.300 0.064 0.000 1.066 288 M CA 2.588 57.934 55.300 0.077 0.000 1.082 288 M CB -1.353 31.310 32.600 0.105 0.000 1.388 288 M HN 0.319 nan 8.290 nan 0.000 0.419 289 G N -0.083 108.743 108.800 0.043 0.000 2.498 289 G HA2 -0.135 3.844 3.960 0.032 0.000 0.219 289 G HA3 -0.135 3.844 3.960 0.032 0.000 0.219 289 G C 1.526 176.417 174.900 -0.014 0.000 1.119 289 G CA 1.136 46.255 45.100 0.031 0.000 0.766 289 G HN 0.719 nan 8.290 nan 0.000 0.552 290 T N -2.304 112.246 114.554 -0.007 0.000 3.100 290 T HA 0.224 4.593 4.350 0.032 0.000 0.253 290 T C 2.338 177.044 174.700 0.010 0.000 1.118 290 T CA 0.980 63.067 62.100 -0.021 0.000 1.058 290 T CB 0.199 69.095 68.868 0.046 0.000 0.953 290 T HN 0.148 nan 8.240 nan 0.000 0.515 291 G N 2.892 111.713 108.800 0.034 0.000 2.545 291 G HA2 -0.184 3.795 3.960 0.032 0.000 0.222 291 G HA3 -0.184 3.795 3.960 0.032 0.000 0.222 291 G C -0.587 174.339 174.900 0.042 0.000 1.126 291 G CA 0.843 45.971 45.100 0.045 0.000 0.754 291 G HN 0.486 nan 8.290 nan 0.000 0.583 292 P HA 0.016 nan 4.420 nan 0.000 0.222 292 P C 1.773 179.093 177.300 0.032 0.000 1.147 292 P CA 0.455 63.594 63.100 0.065 0.000 0.790 292 P CB 0.019 31.776 31.700 0.095 0.000 0.780 293 I N 1.258 121.818 120.570 -0.016 0.000 2.072 293 I HA -0.154 4.035 4.170 0.032 0.000 0.235 293 I C -0.323 175.779 176.117 -0.025 0.000 1.058 293 I CA 2.009 63.277 61.300 -0.054 0.000 1.320 293 I CB -1.970 36.002 38.000 -0.047 0.000 1.047 293 I HN 0.034 nan 8.210 nan 0.000 0.397 294 P HA -0.157 nan 4.420 nan 0.000 0.220 294 P C 1.252 178.550 177.300 -0.005 0.000 1.148 294 P CA 1.947 65.044 63.100 -0.004 0.000 0.803 294 P CB 0.011 31.713 31.700 0.003 0.000 0.782 295 A N 0.258 123.087 122.820 0.015 0.000 1.898 295 A HA -0.087 4.252 4.320 0.032 0.000 0.216 295 A C 2.529 180.132 177.584 0.032 0.000 1.181 295 A CA 1.866 53.917 52.037 0.023 0.000 0.620 295 A CB -1.382 17.651 19.000 0.056 0.000 0.819 295 A HN 0.153 nan 8.150 nan 0.000 0.442 296 S N -0.467 115.269 115.700 0.061 0.000 2.368 296 S HA -0.123 4.366 4.470 0.032 0.000 0.224 296 S C 2.097 176.732 174.600 0.058 0.000 1.029 296 S CA 1.245 59.509 58.200 0.106 0.000 0.988 296 S CB -0.303 62.996 63.200 0.166 0.000 0.838 296 S HN 0.576 nan 8.310 nan 0.000 0.462 297 R N 1.136 121.641 120.500 0.007 0.000 2.083 297 R HA -0.080 4.279 4.340 0.032 0.000 0.237 297 R C 2.350 178.642 176.300 -0.013 0.000 1.137 297 R CA 1.328 57.425 56.100 -0.005 0.000 0.951 297 R CB -0.279 30.006 30.300 -0.024 0.000 0.851 297 R HN 0.090 nan 8.270 nan 0.000 0.434 298 K N 1.114 121.494 120.400 -0.033 0.000 2.097 298 K HA -0.030 4.310 4.320 0.032 0.000 0.205 298 K C 1.819 178.361 176.600 -0.098 0.000 1.050 298 K CA 1.748 57.992 56.287 -0.072 0.000 0.938 298 K CB -0.477 31.966 32.500 -0.096 0.000 0.718 298 K HN 0.161 nan 8.250 nan 0.000 0.442 299 A N 0.750 123.525 122.820 -0.075 0.000 1.902 299 A HA -0.092 4.247 4.320 0.032 0.000 0.217 299 A C 2.350 179.869 177.584 -0.108 0.000 1.181 299 A CA 1.562 53.542 52.037 -0.095 0.000 0.623 299 A CB -0.633 18.357 19.000 -0.017 0.000 0.818 299 A HN 0.306 nan 8.150 nan 0.000 0.443 300 L N -0.993 120.215 121.223 -0.024 0.000 2.027 300 L HA -0.189 4.170 4.340 0.032 0.000 0.206 300 L C 2.656 179.510 176.870 -0.027 0.000 1.074 300 L CA 1.761 56.613 54.840 0.020 0.000 0.745 300 L CB -0.530 41.614 42.059 0.142 0.000 0.898 300 L HN 0.550 nan 8.230 nan 0.000 0.433 301 E N 0.409 120.591 120.200 -0.030 0.000 2.085 301 E HA -0.257 4.112 4.350 0.032 0.000 0.194 301 E C 2.353 178.906 176.600 -0.078 0.000 0.994 301 E CA 1.338 57.717 56.400 -0.036 0.000 0.801 301 E CB 0.104 29.779 29.700 -0.042 0.000 0.743 301 E HN 0.372 nan 8.360 nan 0.000 0.453 302 R N -0.445 119.980 120.500 -0.126 0.000 2.115 302 R HA -0.016 4.343 4.340 0.032 0.000 0.226 302 R C 2.228 178.407 176.300 -0.202 0.000 1.100 302 R CA 0.890 56.897 56.100 -0.155 0.000 0.980 302 R CB -0.084 30.101 30.300 -0.193 0.000 0.875 302 R HN 0.112 nan 8.270 nan 0.000 0.445 303 A N 0.174 122.804 122.820 -0.318 0.000 2.119 303 A HA 0.126 4.465 4.320 0.032 0.000 0.216 303 A C 1.472 178.829 177.584 -0.378 0.000 1.152 303 A CA 0.939 52.636 52.037 -0.568 0.000 0.708 303 A CB -0.235 18.021 19.000 -1.240 0.000 0.805 303 A HN 0.441 nan 8.150 nan 0.000 0.460 304 G N -2.920 105.801 108.800 -0.130 0.000 2.160 304 G HA2 -0.224 3.756 3.960 0.032 0.000 0.244 304 G HA3 -0.224 3.756 3.960 0.032 0.000 0.244 304 G C -0.387 174.701 174.900 0.313 0.000 1.022 304 G CA 0.282 45.425 45.100 0.072 0.000 0.741 304 G HN 0.370 nan 8.290 nan 0.000 0.508 305 W N 0.505 121.819 121.300 0.024 0.000 2.606 305 W HA 0.672 5.349 4.660 0.029 0.000 0.332 305 W C 0.561 177.101 176.519 0.035 0.000 1.052 305 W CA -1.858 55.506 57.345 0.033 0.000 1.223 305 W CB 1.012 30.498 29.460 0.043 0.000 1.383 305 W HN 0.016 nan 8.180 nan 0.000 0.524 306 K N 2.353 122.897 120.400 0.241 0.000 2.154 306 K HA 0.279 4.618 4.320 0.032 0.000 0.264 306 K C 1.228 177.932 176.600 0.173 0.000 1.008 306 K CA -0.625 55.754 56.287 0.154 0.000 0.937 306 K CB 1.408 33.962 32.500 0.090 0.000 1.002 306 K HN 0.335 nan 8.250 nan 0.000 0.469 307 I N 1.361 122.022 120.570 0.151 0.000 2.163 307 I HA -0.263 3.926 4.170 0.032 0.000 0.243 307 I C 2.258 178.479 176.117 0.172 0.000 1.085 307 I CA 1.734 63.149 61.300 0.192 0.000 1.347 307 I CB -0.533 37.545 38.000 0.130 0.000 1.044 307 I HN 0.953 nan 8.210 nan 0.000 0.408 308 G N 0.237 109.101 108.800 0.108 0.000 2.499 308 G HA2 -0.257 3.722 3.960 0.032 0.000 0.221 308 G HA3 -0.257 3.722 3.960 0.032 0.000 0.221 308 G C 1.163 176.076 174.900 0.022 0.000 1.109 308 G CA 1.047 46.188 45.100 0.070 0.000 0.749 308 G HN 0.339 nan 8.290 nan 0.000 0.568 309 D N -0.050 120.348 120.400 -0.004 0.000 2.277 309 D HA 0.051 4.710 4.640 0.032 0.000 0.208 309 D C 1.330 177.520 176.300 -0.184 0.000 0.962 309 D CA 0.016 53.936 54.000 -0.133 0.000 0.865 309 D CB 0.051 40.699 40.800 -0.253 0.000 0.939 309 D HN 0.250 nan 8.370 nan 0.000 0.510 310 L N 1.600 122.787 121.223 -0.059 0.000 2.453 310 L HA 0.031 4.390 4.340 0.032 0.000 0.272 310 L C 1.226 178.058 176.870 -0.063 0.000 1.182 310 L CA 0.019 54.829 54.840 -0.050 0.000 0.858 310 L CB 0.800 42.908 42.059 0.081 0.000 1.120 310 L HN -0.153 nan 8.230 nan 0.000 0.474 311 D N 2.342 122.689 120.400 -0.089 0.000 2.355 311 D HA 0.181 4.840 4.640 0.032 0.000 0.206 311 D C -0.080 176.178 176.300 -0.070 0.000 1.010 311 D CA 0.654 54.610 54.000 -0.074 0.000 0.875 311 D CB 0.955 41.706 40.800 -0.081 0.000 0.966 311 D HN 0.136 nan 8.370 nan 0.000 0.512 312 L N 0.430 121.608 121.223 -0.075 0.000 2.505 312 L HA 0.336 4.695 4.340 0.032 0.000 0.259 312 L C -1.644 175.146 176.870 -0.134 0.000 0.952 312 L CA -0.763 54.020 54.840 -0.096 0.000 0.840 312 L CB 2.644 44.667 42.059 -0.060 0.000 1.358 312 L HN -0.336 nan 8.230 nan 0.000 0.409 313 V N 2.616 122.393 119.914 -0.228 0.000 2.760 313 V HA 0.598 4.737 4.120 0.032 0.000 0.309 313 V C -0.975 174.976 176.094 -0.238 0.000 1.077 313 V CA -0.728 61.368 62.300 -0.338 0.000 0.910 313 V CB 2.060 33.392 31.823 -0.819 0.000 1.008 313 V HN 0.620 nan 8.190 nan 0.000 0.424 314 E N 3.103 123.213 120.200 -0.150 0.000 2.102 314 E HA 0.657 5.027 4.350 0.032 0.000 0.263 314 E C -0.513 176.056 176.600 -0.052 0.000 0.894 314 E CA -0.286 56.071 56.400 -0.072 0.000 0.746 314 E CB 2.065 31.759 29.700 -0.011 0.000 1.129 314 E HN 0.806 nan 8.360 nan 0.000 0.416 315 A N 4.115 126.916 122.820 -0.032 0.000 2.285 315 A HA 0.321 4.660 4.320 0.032 0.000 0.310 315 A C 0.066 177.686 177.584 0.060 0.000 1.266 315 A CA -0.807 51.262 52.037 0.055 0.000 0.832 315 A CB 0.378 19.464 19.000 0.144 0.000 1.163 315 A HN 0.468 nan 8.150 nan 0.000 0.499 316 N N 1.738 120.457 118.700 0.030 0.000 2.454 316 N HA 0.063 4.823 4.740 0.032 0.000 0.254 316 N C -0.206 175.289 175.510 -0.026 0.000 1.228 316 N CA 0.645 53.678 53.050 -0.028 0.000 0.900 316 N CB 0.447 38.877 38.487 -0.096 0.000 1.089 316 N HN 0.619 nan 8.380 nan 0.000 0.449 317 E N 2.332 122.509 120.200 -0.038 0.000 2.490 317 E HA 0.276 4.645 4.350 0.032 0.000 0.232 317 E C 0.259 176.780 176.600 -0.132 0.000 1.091 317 E CA -0.506 55.902 56.400 0.013 0.000 1.050 317 E CB 0.454 30.261 29.700 0.177 0.000 1.342 317 E HN 0.651 nan 8.360 nan 0.000 0.454 318 A N 2.326 125.015 122.820 -0.219 0.000 1.902 318 A HA -0.032 4.307 4.320 0.032 0.000 0.217 318 A C 0.315 177.469 177.584 -0.716 0.000 1.181 318 A CA 1.123 52.911 52.037 -0.416 0.000 0.623 318 A CB 0.005 18.876 19.000 -0.214 0.000 0.818 318 A HN 0.410 nan 8.150 nan 0.000 0.443 319 F N -3.842 116.113 119.950 0.009 0.000 2.581 319 F HA 0.571 5.118 4.527 0.034 0.000 0.311 319 F C 1.038 176.796 175.800 -0.070 0.000 1.113 319 F CA -0.518 57.488 58.000 0.011 0.000 0.935 319 F CB 1.457 40.453 39.000 -0.007 0.000 1.232 319 F HN 0.064 nan 8.300 nan 0.000 0.445 320 A N 2.156 125.046 122.820 0.117 0.000 1.927 320 A HA -0.179 4.161 4.320 0.032 0.000 0.220 320 A C 2.297 179.715 177.584 -0.277 0.000 1.185 320 A CA 2.628 54.573 52.037 -0.154 0.000 0.639 320 A CB -1.112 17.921 19.000 0.054 0.000 0.820 320 A HN 0.985 nan 8.150 nan 0.000 0.451 321 A N 0.012 122.784 122.820 -0.079 0.000 1.873 321 A HA -0.272 4.067 4.320 0.032 0.000 0.218 321 A C 2.159 179.626 177.584 -0.194 0.000 1.193 321 A CA 2.526 54.494 52.037 -0.115 0.000 0.629 321 A CB -0.713 18.246 19.000 -0.068 0.000 0.826 321 A HN 0.785 nan 8.150 nan 0.000 0.447 322 Q N -0.372 119.350 119.800 -0.130 0.000 2.083 322 Q HA 0.260 4.619 4.340 0.032 0.000 0.198 322 Q C 1.911 177.769 176.000 -0.235 0.000 0.969 322 Q CA 1.943 57.641 55.803 -0.175 0.000 0.838 322 Q CB -1.032 27.673 28.738 -0.055 0.000 0.900 322 Q HN 0.471 nan 8.270 nan 0.000 0.436 323 A N 0.592 123.266 122.820 -0.242 0.000 1.908 323 A HA -0.200 4.139 4.320 0.032 0.000 0.218 323 A C 2.332 179.691 177.584 -0.376 0.000 1.181 323 A CA 1.581 53.448 52.037 -0.283 0.000 0.627 323 A CB -1.231 17.541 19.000 -0.380 0.000 0.818 323 A HN 0.626 nan 8.150 nan 0.000 0.445 324 C N -1.247 117.729 119.300 -0.540 0.000 2.446 324 C HA 0.130 4.609 4.460 0.032 0.000 0.277 324 C C 3.318 178.118 174.990 -0.318 0.000 1.275 324 C CA 0.554 59.343 59.018 -0.382 0.000 1.727 324 C CB -1.348 26.202 27.740 -0.317 0.000 2.010 324 C HN 0.716 nan 8.230 nan 0.000 0.486 325 A N 0.493 123.023 122.820 -0.483 0.000 1.908 325 A HA -0.125 4.214 4.320 0.032 0.000 0.218 325 A C 2.296 179.398 177.584 -0.805 0.000 1.181 325 A CA 2.240 53.727 52.037 -0.918 0.000 0.627 325 A CB -0.831 17.257 19.000 -1.520 0.000 0.818 325 A HN 0.357 nan 8.150 nan 0.000 0.445 326 V N 1.057 120.688 119.914 -0.472 0.000 2.255 326 V HA -0.303 3.836 4.120 0.032 0.000 0.247 326 V C 2.355 178.305 176.094 -0.239 0.000 1.051 326 V CA 2.277 64.405 62.300 -0.287 0.000 1.018 326 V CB -1.012 30.765 31.823 -0.078 0.000 0.641 326 V HN 0.576 nan 8.190 nan 0.000 0.445 327 N N 0.133 118.800 118.700 -0.056 0.000 2.104 327 N HA -0.206 4.553 4.740 0.032 0.000 0.190 327 N C 1.823 177.287 175.510 -0.076 0.000 1.024 327 N CA 1.644 54.741 53.050 0.078 0.000 0.853 327 N CB -0.376 38.266 38.487 0.258 0.000 1.008 327 N HN 0.496 nan 8.380 nan 0.000 0.424 328 K N 0.905 121.245 120.400 -0.101 0.000 2.026 328 K HA -0.115 4.224 4.320 0.032 0.000 0.208 328 K C 1.712 178.300 176.600 -0.019 0.000 1.048 328 K CA 1.352 57.629 56.287 -0.017 0.000 0.929 328 K CB -0.101 32.437 32.500 0.063 0.000 0.713 328 K HN 0.108 nan 8.250 nan 0.000 0.439 329 D N 0.194 120.539 120.400 -0.093 0.000 2.091 329 D HA -0.138 4.522 4.640 0.032 0.000 0.199 329 D C 1.975 178.183 176.300 -0.154 0.000 0.980 329 D CA 1.147 55.145 54.000 -0.003 0.000 0.831 329 D CB 0.085 40.885 40.800 0.000 0.000 0.987 329 D HN 0.227 nan 8.370 nan 0.000 0.460 330 L N -0.055 120.939 121.223 -0.382 0.000 2.046 330 L HA -0.029 4.330 4.340 0.032 0.000 0.208 330 L C 2.092 178.711 176.870 -0.418 0.000 1.077 330 L CA 1.274 55.761 54.840 -0.589 0.000 0.747 330 L CB -0.584 40.674 42.059 -1.334 0.000 0.896 330 L HN 0.352 nan 8.230 nan 0.000 0.432 331 G N -1.069 107.534 108.800 -0.329 0.000 2.157 331 G HA2 -0.248 3.731 3.960 0.032 0.000 0.248 331 G HA3 -0.248 3.731 3.960 0.032 0.000 0.248 331 G C -0.060 174.866 174.900 0.042 0.000 0.979 331 G CA 0.095 45.142 45.100 -0.089 0.000 0.650 331 G HN 0.359 nan 8.290 nan 0.000 0.529 332 W N 1.149 122.471 121.300 0.037 0.000 2.148 332 W HA 0.576 5.257 4.660 0.034 0.000 0.347 332 W C 0.039 176.578 176.519 0.034 0.000 1.288 332 W CA -2.074 55.292 57.345 0.035 0.000 1.252 332 W CB 0.180 29.663 29.460 0.039 0.000 1.156 332 W HN 0.120 nan 8.180 nan 0.000 0.580 333 D N 4.599 125.172 120.400 0.288 0.000 2.412 333 D HA 0.016 4.675 4.640 0.032 0.000 0.257 333 D C -0.893 175.489 176.300 0.136 0.000 1.217 333 D CA -1.893 52.203 54.000 0.161 0.000 0.897 333 D CB 1.153 42.006 40.800 0.089 0.000 1.132 333 D HN 0.187 nan 8.370 nan 0.000 0.493 334 P HA -0.171 nan 4.420 nan 0.000 0.221 334 P C 1.119 178.435 177.300 0.026 0.000 1.145 334 P CA 0.832 64.000 63.100 0.113 0.000 0.795 334 P CB 0.067 31.848 31.700 0.135 0.000 0.775 335 S N 0.268 115.978 115.700 0.016 0.000 2.481 335 S HA -0.086 4.403 4.470 0.032 0.000 0.231 335 S C 1.900 176.475 174.600 -0.041 0.000 0.996 335 S CA 0.582 58.773 58.200 -0.014 0.000 0.942 335 S CB -1.421 61.776 63.200 -0.005 0.000 0.768 335 S HN 0.365 nan 8.310 nan 0.000 0.520 336 I N -0.732 119.804 120.570 -0.057 0.000 3.883 336 I HA 0.397 4.586 4.170 0.032 0.000 0.326 336 I C -0.532 175.488 176.117 -0.162 0.000 1.283 336 I CA -0.394 60.848 61.300 -0.096 0.000 1.161 336 I CB 0.264 38.211 38.000 -0.089 0.000 1.012 336 I HN -0.007 nan 8.210 nan 0.000 0.421 337 V N 3.063 122.873 119.914 -0.172 0.000 2.427 337 V HA 0.323 4.462 4.120 0.032 0.000 0.286 337 V C 0.010 176.036 176.094 -0.114 0.000 1.034 337 V CA -0.626 61.542 62.300 -0.220 0.000 0.893 337 V CB 0.707 32.393 31.823 -0.227 0.000 0.982 337 V HN 0.512 nan 8.190 nan 0.000 0.452 338 N N 1.946 120.587 118.700 -0.098 0.000 2.705 338 N HA -0.154 4.606 4.740 0.032 0.000 0.255 338 N C 0.944 176.422 175.510 -0.054 0.000 1.008 338 N CA 1.033 54.053 53.050 -0.049 0.000 0.742 338 N CB -0.890 37.580 38.487 -0.028 0.000 0.906 338 N HN 0.927 nan 8.380 nan 0.000 0.541 339 V N -2.948 116.933 119.914 -0.054 0.000 2.759 339 V HA -0.080 4.059 4.120 0.032 0.000 0.256 339 V C 1.308 177.368 176.094 -0.057 0.000 1.080 339 V CA 1.561 63.824 62.300 -0.061 0.000 1.101 339 V CB 0.024 31.810 31.823 -0.061 0.000 0.698 339 V HN 0.298 nan 8.190 nan 0.000 0.477 340 N N 1.363 120.050 118.700 -0.022 0.000 2.273 340 N HA 0.424 5.183 4.740 0.032 0.000 0.231 340 N C 0.798 176.372 175.510 0.106 0.000 1.134 340 N CA 0.943 53.982 53.050 -0.017 0.000 0.856 340 N CB 0.754 39.206 38.487 -0.058 0.000 1.068 340 N HN 0.858 nan 8.380 nan 0.000 0.510 341 G N -0.932 107.889 108.800 0.035 0.000 2.756 341 G HA2 0.086 4.066 3.960 0.032 0.000 0.678 341 G HA3 0.086 4.066 3.960 0.032 0.000 0.678 341 G C -0.166 174.762 174.900 0.047 0.000 1.349 341 G CA -0.573 44.543 45.100 0.025 0.000 0.847 341 G HN 0.469 nan 8.290 nan 0.000 0.548 342 G N -1.991 106.820 108.800 0.017 0.000 3.176 342 G HA2 0.830 4.809 3.960 0.032 0.000 0.272 342 G HA3 0.830 4.809 3.960 0.032 0.000 0.272 342 G C 1.113 176.036 174.900 0.039 0.000 1.349 342 G CA 0.930 46.050 45.100 0.034 0.000 0.953 342 G HN 2.028 nan 8.290 nan 0.000 0.559 343 A N -0.830 122.008 122.820 0.029 0.000 2.125 343 A HA 0.074 4.413 4.320 0.032 0.000 0.219 343 A C 2.241 179.882 177.584 0.095 0.000 1.156 343 A CA 1.131 53.185 52.037 0.029 0.000 0.671 343 A CB -0.550 18.402 19.000 -0.080 0.000 0.794 343 A HN 0.503 nan 8.150 nan 0.000 0.459 344 I N -0.497 120.131 120.570 0.096 0.000 2.264 344 I HA -0.306 3.883 4.170 0.032 0.000 0.248 344 I C 2.818 178.994 176.117 0.098 0.000 1.111 344 I CA 1.278 62.652 61.300 0.123 0.000 1.382 344 I CB -0.137 37.942 38.000 0.132 0.000 1.060 344 I HN 0.372 nan 8.210 nan 0.000 0.418 345 A N 0.207 123.054 122.820 0.045 0.000 1.911 345 A HA 0.070 4.409 4.320 0.032 0.000 0.212 345 A C 2.206 179.832 177.584 0.070 0.000 1.189 345 A CA 0.872 52.896 52.037 -0.022 0.000 0.639 345 A CB -0.430 18.558 19.000 -0.020 0.000 0.839 345 A HN 0.316 nan 8.150 nan 0.000 0.449 346 I N -1.265 119.375 120.570 0.116 0.000 2.703 346 I HA 0.265 4.454 4.170 0.032 0.000 0.259 346 I C 1.225 177.465 176.117 0.206 0.000 1.151 346 I CA 1.012 62.364 61.300 0.086 0.000 1.470 346 I CB 0.035 38.007 38.000 -0.047 0.000 1.112 346 I HN 0.501 nan 8.210 nan 0.000 0.437 347 G N 0.214 109.165 108.800 0.251 0.000 2.497 347 G HA2 -0.139 3.840 3.960 0.032 0.000 0.686 347 G HA3 -0.139 3.840 3.960 0.032 0.000 0.686 347 G C -1.103 173.845 174.900 0.081 0.000 1.288 347 G CA -0.810 44.338 45.100 0.080 0.000 0.899 347 G HN 0.258 nan 8.290 nan 0.000 0.608 348 H N 1.347 120.347 119.070 -0.117 0.000 2.380 348 H HA 0.518 5.093 4.556 0.030 0.000 0.231 348 H C -2.320 172.955 175.328 -0.088 0.000 1.415 348 H CA -2.120 53.874 56.048 -0.091 0.000 1.433 348 H CB 1.181 30.878 29.762 -0.109 0.000 1.544 348 H HN 0.412 nan 8.280 nan 0.000 0.503 349 P HA 0.068 nan 4.420 nan 0.000 0.273 349 P C 1.241 178.482 177.300 -0.098 0.000 1.428 349 P CA -0.015 63.044 63.100 -0.068 0.000 0.995 349 P CB 0.394 32.084 31.700 -0.016 0.000 1.286 350 I N 2.764 123.185 120.570 -0.248 0.000 2.074 350 I HA -0.307 3.882 4.170 0.032 0.000 0.238 350 I C 2.507 178.583 176.117 -0.068 0.000 1.037 350 I CA 2.432 63.565 61.300 -0.278 0.000 1.301 350 I CB -1.093 36.747 38.000 -0.267 0.000 1.016 350 I HN 0.334 nan 8.210 nan 0.000 0.400 351 G N -0.603 108.163 108.800 -0.057 0.000 2.534 351 G HA2 0.036 4.015 3.960 0.032 0.000 0.217 351 G HA3 0.036 4.015 3.960 0.032 0.000 0.217 351 G C 1.609 176.498 174.900 -0.018 0.000 1.128 351 G CA 0.649 45.733 45.100 -0.027 0.000 0.784 351 G HN 0.533 nan 8.290 nan 0.000 0.542 352 A N 0.245 123.056 122.820 -0.016 0.000 2.132 352 A HA 0.312 4.652 4.320 0.032 0.000 0.213 352 A C 2.507 180.105 177.584 0.023 0.000 1.154 352 A CA 1.372 53.403 52.037 -0.009 0.000 0.753 352 A CB -0.167 18.821 19.000 -0.020 0.000 0.826 352 A HN 0.209 nan 8.150 nan 0.000 0.469 353 S N 0.193 115.934 115.700 0.068 0.000 2.374 353 S HA -0.141 4.348 4.470 0.032 0.000 0.227 353 S C 2.065 176.700 174.600 0.059 0.000 1.037 353 S CA 1.435 59.695 58.200 0.101 0.000 1.024 353 S CB -0.559 62.783 63.200 0.237 0.000 0.861 353 S HN 0.759 nan 8.310 nan 0.000 0.456 354 G N 0.929 109.762 108.800 0.054 0.000 2.422 354 G HA2 -0.062 3.917 3.960 0.032 0.000 0.218 354 G HA3 -0.062 3.917 3.960 0.032 0.000 0.218 354 G C 1.465 176.380 174.900 0.025 0.000 1.146 354 G CA 0.911 46.034 45.100 0.039 0.000 0.769 354 G HN 0.596 nan 8.290 nan 0.000 0.547 355 A N -0.008 122.819 122.820 0.013 0.000 2.016 355 A HA 0.167 4.506 4.320 0.032 0.000 0.217 355 A C 2.336 179.938 177.584 0.030 0.000 1.162 355 A CA 1.336 53.379 52.037 0.010 0.000 0.662 355 A CB -0.282 18.712 19.000 -0.010 0.000 0.812 355 A HN 0.228 nan 8.150 nan 0.000 0.450 356 R N 0.966 121.484 120.500 0.030 0.000 2.066 356 R HA -0.102 4.257 4.340 0.032 0.000 0.232 356 R C 1.988 178.317 176.300 0.048 0.000 1.131 356 R CA 1.964 58.085 56.100 0.035 0.000 0.955 356 R CB -0.695 29.618 30.300 0.022 0.000 0.851 356 R HN 0.728 nan 8.270 nan 0.000 0.432 357 I N -1.088 119.507 120.570 0.041 0.000 2.546 357 I HA -0.141 4.048 4.170 0.032 0.000 0.255 357 I C 2.148 178.299 176.117 0.057 0.000 1.163 357 I CA 0.831 62.159 61.300 0.047 0.000 1.457 357 I CB -0.396 37.622 38.000 0.030 0.000 1.092 357 I HN 0.001 nan 8.210 nan 0.000 0.434 358 L N 2.134 123.387 121.223 0.050 0.000 2.012 358 L HA -0.206 4.153 4.340 0.032 0.000 0.210 358 L C 2.323 179.236 176.870 0.071 0.000 1.073 358 L CA 1.892 56.760 54.840 0.047 0.000 0.748 358 L CB -1.255 40.821 42.059 0.029 0.000 0.891 358 L HN 0.322 nan 8.230 nan 0.000 0.431 359 N N -1.169 117.596 118.700 0.110 0.000 2.043 359 N HA -0.198 4.562 4.740 0.032 0.000 0.193 359 N C 1.589 177.281 175.510 0.303 0.000 1.037 359 N CA 2.252 55.437 53.050 0.226 0.000 0.851 359 N CB -0.189 38.428 38.487 0.218 0.000 1.027 359 N HN 0.451 nan 8.380 nan 0.000 0.422 360 T N 2.181 116.863 114.554 0.214 0.000 2.684 360 T HA -0.157 4.212 4.350 0.032 0.000 0.267 360 T C 2.014 176.817 174.700 0.173 0.000 1.036 360 T CA 0.814 63.051 62.100 0.228 0.000 1.148 360 T CB -0.425 68.558 68.868 0.192 0.000 0.863 360 T HN 0.126 nan 8.240 nan 0.000 0.436 361 L N 0.844 122.129 121.223 0.103 0.000 2.017 361 L HA 0.003 4.363 4.340 0.032 0.000 0.208 361 L C 2.212 179.102 176.870 0.034 0.000 1.073 361 L CA 1.581 56.453 54.840 0.053 0.000 0.745 361 L CB -0.694 41.384 42.059 0.031 0.000 0.894 361 L HN 0.241 nan 8.230 nan 0.000 0.432 362 L N -1.696 119.530 121.223 0.004 0.000 2.012 362 L HA -0.240 4.119 4.340 0.032 0.000 0.210 362 L C 2.404 179.177 176.870 -0.162 0.000 1.073 362 L CA 1.540 56.305 54.840 -0.124 0.000 0.748 362 L CB -0.657 41.249 42.059 -0.255 0.000 0.891 362 L HN 0.197 nan 8.230 nan 0.000 0.431 363 F N -0.120 119.848 119.950 0.031 0.000 2.259 363 F HA -0.149 4.380 4.527 0.003 0.000 0.298 363 F C 2.594 178.400 175.800 0.010 0.000 1.088 363 F CA 1.175 59.191 58.000 0.026 0.000 1.358 363 F CB -0.232 38.794 39.000 0.042 0.000 1.040 363 F HN 0.052 nan 8.300 nan 0.000 0.505 364 E N 0.417 120.711 120.200 0.157 0.000 2.046 364 E HA -0.177 4.192 4.350 0.032 0.000 0.190 364 E C 2.162 178.779 176.600 0.027 0.000 0.982 364 E CA 1.397 57.839 56.400 0.069 0.000 0.800 364 E CB -0.296 29.430 29.700 0.042 0.000 0.756 364 E HN 0.312 nan 8.360 nan 0.000 0.449 365 M N 0.276 119.881 119.600 0.009 0.000 2.082 365 M HA -0.246 4.253 4.480 0.032 0.000 0.258 365 M C 2.403 178.696 176.300 -0.012 0.000 1.069 365 M CA 2.065 57.358 55.300 -0.011 0.000 1.102 365 M CB -0.348 32.240 32.600 -0.019 0.000 1.336 365 M HN 0.013 nan 8.290 nan 0.000 0.404 366 K N 0.219 120.609 120.400 -0.016 0.000 2.032 366 K HA -0.219 4.120 4.320 0.032 0.000 0.209 366 K C 2.136 178.748 176.600 0.019 0.000 1.048 366 K CA 1.605 57.888 56.287 -0.007 0.000 0.927 366 K CB -0.133 32.357 32.500 -0.016 0.000 0.712 366 K HN 0.184 nan 8.250 nan 0.000 0.441 367 R N 0.712 121.235 120.500 0.038 0.000 2.081 367 R HA -0.146 4.213 4.340 0.032 0.000 0.235 367 R C 2.138 178.441 176.300 0.005 0.000 1.131 367 R CA 2.068 58.186 56.100 0.030 0.000 0.960 367 R CB -0.052 30.266 30.300 0.030 0.000 0.856 367 R HN 0.279 nan 8.270 nan 0.000 0.436 368 R N -1.447 119.052 120.500 -0.003 0.000 2.362 368 R HA 0.201 4.560 4.340 0.032 0.000 0.227 368 R C 0.635 176.925 176.300 -0.017 0.000 0.905 368 R CA 0.642 56.733 56.100 -0.014 0.000 1.067 368 R CB 0.480 30.767 30.300 -0.021 0.000 1.078 368 R HN 0.234 nan 8.270 nan 0.000 0.516 369 G N 0.572 109.364 108.800 -0.014 0.000 2.176 369 G HA2 -0.312 3.667 3.960 0.032 0.000 0.252 369 G HA3 -0.312 3.667 3.960 0.032 0.000 0.252 369 G C 0.197 175.082 174.900 -0.026 0.000 1.024 369 G CA 0.126 45.215 45.100 -0.017 0.000 0.755 369 G HN 0.689 nan 8.290 nan 0.000 0.507 370 A N -0.746 122.057 122.820 -0.028 0.000 2.388 370 A HA 0.748 5.087 4.320 0.032 0.000 0.257 370 A C 1.279 178.838 177.584 -0.042 0.000 1.095 370 A CA 0.584 52.597 52.037 -0.040 0.000 0.791 370 A CB 0.384 19.360 19.000 -0.040 0.000 1.029 370 A HN 0.514 nan 8.150 nan 0.000 0.489 371 R N 0.740 121.201 120.500 -0.065 0.000 2.128 371 R HA 0.097 4.456 4.340 0.032 0.000 0.211 371 R C -0.128 176.120 176.300 -0.087 0.000 1.067 371 R CA 0.823 56.880 56.100 -0.071 0.000 1.010 371 R CB 0.078 30.319 30.300 -0.098 0.000 0.922 371 R HN 0.623 nan 8.270 nan 0.000 0.457 372 K N 0.581 120.888 120.400 -0.155 0.000 2.376 372 K HA 0.453 4.792 4.320 0.032 0.000 0.257 372 K C -0.722 175.855 176.600 -0.039 0.000 0.939 372 K CA -0.508 55.651 56.287 -0.213 0.000 0.809 372 K CB 2.336 34.399 32.500 -0.728 0.000 1.121 372 K HN 0.104 nan 8.250 nan 0.000 0.425 373 G N 1.870 110.750 108.800 0.133 0.000 2.605 373 G HA2 0.759 4.738 3.960 0.032 0.000 0.296 373 G HA3 0.759 4.738 3.960 0.032 0.000 0.296 373 G C -1.833 173.197 174.900 0.216 0.000 1.304 373 G CA -0.666 44.508 45.100 0.123 0.000 0.941 373 G HN 0.483 nan 8.290 nan 0.000 0.475 374 L N 0.277 121.567 121.223 0.112 0.000 2.464 374 L HA 0.809 5.168 4.340 0.032 0.000 0.266 374 L C -0.367 176.530 176.870 0.045 0.000 0.965 374 L CA -0.740 54.173 54.840 0.121 0.000 0.833 374 L CB 1.977 44.143 42.059 0.178 0.000 1.296 374 L HN 0.827 nan 8.230 nan 0.000 0.405 375 A N 2.744 125.607 122.820 0.072 0.000 2.350 375 A HA 0.860 5.199 4.320 0.032 0.000 0.324 375 A C -0.649 176.992 177.584 0.095 0.000 1.118 375 A CA -0.421 51.650 52.037 0.058 0.000 0.783 375 A CB 1.890 20.922 19.000 0.055 0.000 1.236 375 A HN 0.628 nan 8.150 nan 0.000 0.457 376 T N 1.138 115.748 114.554 0.094 0.000 2.932 376 T HA 0.609 4.978 4.350 0.032 0.000 0.318 376 T C -1.792 172.965 174.700 0.096 0.000 1.265 376 T CA -0.298 61.876 62.100 0.123 0.000 1.036 376 T CB 0.497 69.480 68.868 0.193 0.000 1.209 376 T HN 0.611 nan 8.240 nan 0.000 0.484 377 L N 3.089 124.368 121.223 0.092 0.000 2.393 377 L HA 0.710 5.070 4.340 0.032 0.000 0.260 377 L C 0.406 177.324 176.870 0.079 0.000 1.002 377 L CA -0.944 53.938 54.840 0.069 0.000 0.818 377 L CB 1.672 43.768 42.059 0.061 0.000 1.369 377 L HN 0.942 nan 8.230 nan 0.000 0.412 378 C N 0.603 119.943 119.300 0.068 0.000 2.520 378 C HA 0.840 5.319 4.460 0.032 0.000 0.376 378 C C 0.033 175.084 174.990 0.102 0.000 1.268 378 C CA -0.848 58.218 59.018 0.081 0.000 2.414 378 C CB -0.213 27.574 27.740 0.078 0.000 2.521 378 C HN 0.644 nan 8.230 nan 0.000 0.618 379 I N 1.881 122.514 120.570 0.105 0.000 2.534 379 I HA 0.474 4.664 4.170 0.032 0.000 0.288 379 I C 0.926 177.111 176.117 0.114 0.000 1.077 379 I CA -0.309 61.057 61.300 0.110 0.000 1.051 379 I CB 1.499 39.560 38.000 0.102 0.000 1.234 379 I HN 1.060 nan 8.210 nan 0.000 0.425 380 G N 2.945 111.812 108.800 0.112 0.000 2.391 380 G HA2 0.344 4.323 3.960 0.032 0.000 0.234 380 G HA3 0.344 4.323 3.960 0.032 0.000 0.234 380 G C 1.006 175.985 174.900 0.132 0.000 1.284 380 G CA 0.680 45.846 45.100 0.110 0.000 0.873 380 G HN 1.288 nan 8.290 nan 0.000 0.549 381 G N 0.024 108.931 108.800 0.180 0.000 2.176 381 G HA2 0.254 4.233 3.960 0.032 0.000 0.253 381 G HA3 0.254 4.233 3.960 0.032 0.000 0.253 381 G C 1.189 176.206 174.900 0.196 0.000 0.979 381 G CA 0.858 46.124 45.100 0.276 0.000 0.641 381 G HN 2.798 nan 8.290 nan 0.000 0.530 382 G N -0.965 107.920 108.800 0.142 0.000 2.742 382 G HA2 0.155 4.134 3.960 0.032 0.000 0.257 382 G HA3 0.155 4.134 3.960 0.032 0.000 0.257 382 G C -0.162 174.787 174.900 0.082 0.000 1.143 382 G CA 0.756 45.916 45.100 0.100 0.000 1.064 382 G HN 1.218 nan 8.290 nan 0.000 0.529 383 M N -0.788 118.865 119.600 0.087 0.000 2.716 383 M HA 0.757 5.256 4.480 0.032 0.000 0.278 383 M C 0.304 176.653 176.300 0.081 0.000 1.281 383 M CA -0.384 54.964 55.300 0.080 0.000 0.814 383 M CB 2.502 35.156 32.600 0.089 0.000 1.719 383 M HN 0.730 nan 8.290 nan 0.000 0.457 384 G N 0.134 108.982 108.800 0.080 0.000 2.659 384 G HA2 0.699 4.678 3.960 0.032 0.000 0.296 384 G HA3 0.699 4.678 3.960 0.032 0.000 0.296 384 G C -2.308 172.656 174.900 0.107 0.000 1.369 384 G CA -0.618 44.533 45.100 0.086 0.000 0.937 384 G HN 0.583 nan 8.290 nan 0.000 0.485 385 V N 0.126 120.115 119.914 0.124 0.000 2.789 385 V HA 0.929 5.068 4.120 0.032 0.000 0.311 385 V C -0.635 175.554 176.094 0.158 0.000 1.073 385 V CA -0.130 62.271 62.300 0.168 0.000 0.921 385 V CB 1.746 33.681 31.823 0.188 0.000 1.009 385 V HN 1.749 nan 8.190 nan 0.000 0.426 386 A N 6.743 129.673 122.820 0.183 0.000 2.515 386 A HA 0.930 5.269 4.320 0.032 0.000 0.298 386 A C -1.075 176.627 177.584 0.197 0.000 1.059 386 A CA -0.625 51.511 52.037 0.164 0.000 0.698 386 A CB 2.034 21.118 19.000 0.141 0.000 1.289 386 A HN 1.285 nan 8.150 nan 0.000 0.404 387 M N 1.498 121.195 119.600 0.161 0.000 2.457 387 M HA 0.577 5.076 4.480 0.032 0.000 0.300 387 M C -1.808 174.552 176.300 0.100 0.000 1.141 387 M CA -0.280 55.113 55.300 0.155 0.000 0.901 387 M CB 1.719 34.398 32.600 0.132 0.000 1.687 387 M HN 0.684 nan 8.290 nan 0.000 0.449 388 C N 5.216 124.538 119.300 0.037 0.000 2.329 388 C HA 0.716 5.195 4.460 0.032 0.000 0.329 388 C C -0.437 174.569 174.990 0.027 0.000 1.275 388 C CA -0.783 58.224 59.018 -0.018 0.000 1.726 388 C CB 0.349 27.839 27.740 -0.417 0.000 2.291 388 C HN 0.620 nan 8.230 nan 0.000 0.514 389 I N 2.788 123.469 120.570 0.185 0.000 2.545 389 I HA 0.504 4.693 4.170 0.032 0.000 0.292 389 I C -0.151 176.171 176.117 0.343 0.000 1.040 389 I CA -0.292 61.119 61.300 0.186 0.000 1.068 389 I CB 1.681 39.747 38.000 0.111 0.000 1.251 389 I HN 0.720 nan 8.210 nan 0.000 0.424 390 E N 3.011 123.375 120.200 0.274 0.000 2.238 390 E HA 0.441 4.810 4.350 0.032 0.000 0.267 390 E C -0.417 176.247 176.600 0.107 0.000 0.887 390 E CA -0.525 56.017 56.400 0.237 0.000 0.769 390 E CB 1.802 31.699 29.700 0.327 0.000 1.187 390 E HN 0.683 nan 8.360 nan 0.000 0.416 391 S N 3.765 119.500 115.700 0.058 0.000 2.568 391 S HA 0.230 4.720 4.470 0.032 0.000 0.282 391 S C 0.196 174.812 174.600 0.028 0.000 1.338 391 S CA -0.456 57.757 58.200 0.023 0.000 1.045 391 S CB 0.466 63.667 63.200 0.000 0.000 0.873 391 S HN 0.471 nan 8.310 nan 0.000 0.516 392 L N 0.000 121.232 121.223 0.015 0.000 2.949 392 L HA 0.000 4.359 4.340 0.032 0.000 0.249 392 L CA 0.000 54.850 54.840 0.016 0.000 0.813 392 L CB 0.000 42.068 42.059 0.014 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502