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 1m1t_1_B DATA FIRST_RESID 1 DATA SEQUENCE STPSIVIASA ARTAVGSFNG AFANTPAHEL GATVISAVLE RAGVAAGEVN DATA SEQUENCE EVILGQVLPA GEGANPARQA AMKAGVPQEA TAWGMNQLCG 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 0.000 174.607 174.600 0.012 0.000 1.055 1 S CA 0.000 58.207 58.200 0.011 0.000 1.107 1 S CB 0.000 63.207 63.200 0.011 0.000 0.593 2 T N 4.163 118.725 114.554 0.013 0.000 3.078 2 T HA 0.527 4.895 4.350 0.031 0.000 0.328 2 T C -2.629 172.080 174.700 0.016 0.000 0.987 2 T CA -0.816 61.292 62.100 0.013 0.000 1.049 2 T CB 1.147 70.021 68.868 0.010 0.000 1.011 2 T HN 0.572 nan 8.240 nan 0.000 0.463 3 P HA 0.131 nan 4.420 nan 0.000 0.266 3 P C -0.583 176.728 177.300 0.019 0.000 1.180 3 P CA 0.052 63.163 63.100 0.019 0.000 0.765 3 P CB 0.471 32.185 31.700 0.023 0.000 0.806 4 S N 1.650 117.361 115.700 0.018 0.000 2.779 4 S HA 0.524 5.013 4.470 0.031 0.000 0.293 4 S C -0.831 173.778 174.600 0.015 0.000 1.150 4 S CA -0.683 57.528 58.200 0.018 0.000 1.057 4 S CB -0.051 63.160 63.200 0.018 0.000 1.021 4 S HN 0.185 nan 8.310 nan 0.000 0.485 5 I N 5.026 125.605 120.570 0.015 0.000 2.412 5 I HA 0.506 4.695 4.170 0.031 0.000 0.296 5 I C 0.016 176.138 176.117 0.008 0.000 0.987 5 I CA -0.568 60.737 61.300 0.009 0.000 1.180 5 I CB 1.919 39.922 38.000 0.005 0.000 1.340 5 I HN 0.522 nan 8.210 nan 0.000 0.455 6 V N 4.407 124.324 119.914 0.004 0.000 2.769 6 V HA 0.634 4.772 4.120 0.031 0.000 0.312 6 V C -0.177 175.912 176.094 -0.009 0.000 1.058 6 V CA -0.791 61.509 62.300 0.000 0.000 0.952 6 V CB 1.800 33.624 31.823 0.002 0.000 1.019 6 V HN 0.486 nan 8.190 nan 0.000 0.445 7 I N 3.420 123.980 120.570 -0.016 0.000 2.281 7 I HA 0.421 4.610 4.170 0.031 0.000 0.293 7 I C 1.500 177.599 176.117 -0.029 0.000 1.085 7 I CA 0.002 61.287 61.300 -0.026 0.000 1.257 7 I CB 1.262 39.240 38.000 -0.037 0.000 1.430 7 I HN 0.905 nan 8.210 nan 0.000 0.489 8 A N 4.893 127.703 122.820 -0.017 0.000 1.930 8 A HA -0.020 4.319 4.320 0.031 0.000 0.217 8 A C 1.027 178.607 177.584 -0.007 0.000 1.175 8 A CA 1.538 53.569 52.037 -0.010 0.000 0.627 8 A CB -0.125 18.875 19.000 0.000 0.000 0.815 8 A HN 0.722 nan 8.150 nan 0.000 0.443 9 S N -3.882 111.818 115.700 0.000 0.000 2.587 9 S HA 0.732 5.220 4.470 0.031 0.000 0.269 9 S C -0.786 173.845 174.600 0.051 0.000 1.154 9 S CA -0.136 58.084 58.200 0.032 0.000 0.824 9 S CB 1.043 64.281 63.200 0.062 0.000 1.118 9 S HN 1.772 nan 8.310 nan 0.000 0.462 10 A N 0.123 123.030 122.820 0.146 0.000 2.612 10 A HA 1.042 5.381 4.320 0.031 0.000 0.293 10 A C -0.649 177.119 177.584 0.307 0.000 1.075 10 A CA -0.414 51.738 52.037 0.191 0.000 0.680 10 A CB 0.893 19.988 19.000 0.158 0.000 1.279 10 A HN 2.418 nan 8.150 nan 0.000 0.411 11 A N 0.523 123.456 122.820 0.189 0.000 2.610 11 A HA 0.963 5.301 4.320 0.031 0.000 0.291 11 A C -0.719 176.909 177.584 0.073 0.000 1.086 11 A CA -0.164 51.944 52.037 0.119 0.000 0.677 11 A CB 1.321 20.358 19.000 0.062 0.000 1.278 11 A HN 2.004 nan 8.150 nan 0.000 0.414 12 R N -0.691 119.830 120.500 0.036 0.000 2.739 12 R HA 0.759 5.118 4.340 0.031 0.000 0.271 12 R C -0.375 175.934 176.300 0.015 0.000 1.010 12 R CA -0.046 56.066 56.100 0.019 0.000 0.897 12 R CB 1.081 31.396 30.300 0.025 0.000 1.236 12 R HN 0.968 nan 8.270 nan 0.000 0.466 13 T N -0.546 114.009 114.554 0.001 0.000 2.828 13 T HA 0.541 4.910 4.350 0.031 0.000 0.290 13 T C 0.900 175.649 174.700 0.082 0.000 1.019 13 T CA -0.269 61.857 62.100 0.044 0.000 1.031 13 T CB 0.978 69.802 68.868 -0.072 0.000 1.001 13 T HN 0.808 nan 8.240 nan 0.000 0.531 14 A N 1.196 124.102 122.820 0.143 0.000 2.577 14 A HA 0.429 4.768 4.320 0.031 0.000 0.233 14 A C 0.289 177.970 177.584 0.161 0.000 1.076 14 A CA -0.489 51.614 52.037 0.110 0.000 0.767 14 A CB -0.296 18.774 19.000 0.117 0.000 1.017 14 A HN 0.889 nan 8.150 nan 0.000 0.511 15 V N 1.688 121.629 119.914 0.045 0.000 2.370 15 V HA 0.531 4.670 4.120 0.031 0.000 0.283 15 V C 1.030 177.108 176.094 -0.028 0.000 1.023 15 V CA 0.087 62.413 62.300 0.043 0.000 0.857 15 V CB 1.047 32.865 31.823 -0.009 0.000 0.985 15 V HN 1.174 nan 8.190 nan 0.000 0.443 16 G N 3.221 111.991 108.800 -0.051 0.000 2.448 16 G HA2 0.447 4.426 3.960 0.031 0.000 0.285 16 G HA3 0.447 4.426 3.960 0.031 0.000 0.285 16 G C -0.055 174.784 174.900 -0.102 0.000 1.176 16 G CA -0.256 44.689 45.100 -0.259 0.000 0.852 16 G HN 0.627 nan 8.290 nan 0.000 0.530 17 S N -0.064 115.584 115.700 -0.086 0.000 2.610 17 S HA 0.320 4.808 4.470 0.031 0.000 0.273 17 S C -0.146 174.491 174.600 0.062 0.000 1.274 17 S CA -0.448 57.761 58.200 0.015 0.000 1.023 17 S CB 0.835 64.092 63.200 0.094 0.000 0.962 17 S HN 0.415 nan 8.310 nan 0.000 0.523 18 F N 3.740 123.636 119.950 -0.090 0.000 2.623 18 F HA -0.009 4.536 4.527 0.030 0.000 0.383 18 F C 1.249 177.035 175.800 -0.024 0.000 1.077 18 F CA -0.047 57.920 58.000 -0.055 0.000 1.268 18 F CB -0.458 38.517 39.000 -0.042 0.000 1.053 18 F HN 0.656 nan 8.300 nan 0.000 0.571 19 N N 2.526 120.988 118.700 -0.396 0.000 2.678 19 N HA -0.222 4.536 4.740 0.031 0.000 0.249 19 N C 0.514 175.935 175.510 -0.147 0.000 1.119 19 N CA 0.945 53.791 53.050 -0.341 0.000 0.718 19 N CB -1.272 36.939 38.487 -0.459 0.000 1.060 19 N HN 0.820 nan 8.380 nan 0.000 0.552 20 G N -0.187 108.555 108.800 -0.096 0.000 3.434 20 G HA2 0.529 4.507 3.960 0.031 0.000 0.192 20 G HA3 0.529 4.507 3.960 0.031 0.000 0.192 20 G C 1.167 175.992 174.900 -0.125 0.000 1.704 20 G CA 0.592 45.637 45.100 -0.092 0.000 0.936 20 G HN 0.292 nan 8.290 nan 0.000 0.623 21 A N -0.400 122.276 122.820 -0.240 0.000 1.902 21 A HA 0.123 4.462 4.320 0.031 0.000 0.217 21 A C 1.602 179.083 177.584 -0.172 0.000 1.181 21 A CA 1.387 53.238 52.037 -0.309 0.000 0.623 21 A CB -0.503 18.149 19.000 -0.579 0.000 0.818 21 A HN 0.348 nan 8.150 nan 0.000 0.443 22 F N -0.390 119.542 119.950 -0.031 0.000 2.730 22 F HA 0.496 5.045 4.527 0.037 0.000 0.295 22 F C 1.985 177.746 175.800 -0.066 0.000 1.143 22 F CA -0.824 57.138 58.000 -0.063 0.000 1.367 22 F CB -1.137 37.775 39.000 -0.147 0.000 0.970 22 F HN 0.225 nan 8.300 nan 0.000 0.514 23 A N 0.598 123.455 122.820 0.061 0.000 1.958 23 A HA -0.219 4.120 4.320 0.031 0.000 0.221 23 A C 1.824 179.406 177.584 -0.005 0.000 1.178 23 A CA 1.929 53.954 52.037 -0.019 0.000 0.642 23 A CB -0.376 18.588 19.000 -0.061 0.000 0.816 23 A HN 0.394 nan 8.150 nan 0.000 0.453 24 N N -0.680 118.039 118.700 0.032 0.000 2.291 24 N HA 0.083 4.842 4.740 0.031 0.000 0.244 24 N C -0.913 174.618 175.510 0.035 0.000 1.216 24 N CA 0.107 53.172 53.050 0.025 0.000 0.879 24 N CB 0.816 39.317 38.487 0.023 0.000 1.167 24 N HN 0.213 nan 8.380 nan 0.000 0.515 25 T N 2.587 117.164 114.554 0.038 0.000 2.733 25 T HA 0.324 4.693 4.350 0.031 0.000 0.294 25 T C -2.483 172.161 174.700 -0.093 0.000 0.956 25 T CA -1.205 60.881 62.100 -0.023 0.000 0.987 25 T CB 1.839 70.661 68.868 -0.077 0.000 0.920 25 T HN -0.049 nan 8.240 nan 0.000 0.470 26 P HA 0.186 nan 4.420 nan 0.000 0.268 26 P C 0.614 177.788 177.300 -0.210 0.000 1.205 26 P CA -0.220 62.815 63.100 -0.109 0.000 0.771 26 P CB 0.523 32.162 31.700 -0.103 0.000 0.858 27 A N 4.018 126.772 122.820 -0.110 0.000 1.903 27 A HA -0.274 4.065 4.320 0.031 0.000 0.219 27 A C 1.985 179.484 177.584 -0.141 0.000 1.191 27 A CA 2.066 54.024 52.037 -0.132 0.000 0.638 27 A CB -1.811 17.157 19.000 -0.055 0.000 0.823 27 A HN 0.811 nan 8.150 nan 0.000 0.451 28 H N -0.523 118.502 119.070 -0.076 0.000 2.457 28 H HA -0.103 4.470 4.556 0.029 0.000 0.297 28 H C 1.520 176.824 175.328 -0.040 0.000 1.092 28 H CA 1.568 57.583 56.048 -0.054 0.000 1.309 28 H CB -0.482 29.262 29.762 -0.029 0.000 1.382 28 H HN 0.673 nan 8.280 nan 0.000 0.535 29 E N 1.053 120.902 120.200 -0.585 0.000 2.072 29 E HA -0.056 4.312 4.350 0.031 0.000 0.191 29 E C 2.736 179.283 176.600 -0.087 0.000 0.985 29 E CA 0.922 57.167 56.400 -0.258 0.000 0.801 29 E CB 0.065 29.656 29.700 -0.181 0.000 0.750 29 E HN 0.422 nan 8.360 nan 0.000 0.452 30 L N 0.599 121.582 121.223 -0.400 0.000 2.013 30 L HA -0.167 4.192 4.340 0.031 0.000 0.212 30 L C 2.670 179.415 176.870 -0.210 0.000 1.073 30 L CA 1.452 55.973 54.840 -0.532 0.000 0.753 30 L CB -1.027 40.611 42.059 -0.702 0.000 0.890 30 L HN 0.248 nan 8.230 nan 0.000 0.432 31 G N -0.366 108.346 108.800 -0.147 0.000 2.440 31 G HA2 -0.249 3.730 3.960 0.031 0.000 0.218 31 G HA3 -0.249 3.730 3.960 0.031 0.000 0.218 31 G C 1.755 176.644 174.900 -0.019 0.000 1.154 31 G CA 0.867 45.925 45.100 -0.069 0.000 0.767 31 G HN 0.488 nan 8.290 nan 0.000 0.552 32 A N -0.053 122.772 122.820 0.008 0.000 1.969 32 A HA 0.041 4.380 4.320 0.031 0.000 0.218 32 A C 2.492 180.100 177.584 0.041 0.000 1.169 32 A CA 2.286 54.344 52.037 0.035 0.000 0.635 32 A CB -0.691 18.341 19.000 0.055 0.000 0.810 32 A HN 0.292 nan 8.150 nan 0.000 0.445 33 T N -0.685 113.914 114.554 0.075 0.000 2.777 33 T HA -0.081 4.288 4.350 0.031 0.000 0.266 33 T C 1.863 176.594 174.700 0.051 0.000 1.040 33 T CA 1.508 63.663 62.100 0.091 0.000 1.141 33 T CB -0.246 68.769 68.868 0.246 0.000 0.868 33 T HN 0.143 nan 8.240 nan 0.000 0.444 34 V N 1.361 121.292 119.914 0.028 0.000 2.358 34 V HA -0.085 4.054 4.120 0.031 0.000 0.246 34 V C 2.340 178.442 176.094 0.013 0.000 1.047 34 V CA 1.272 63.581 62.300 0.015 0.000 1.035 34 V CB -0.519 31.298 31.823 -0.010 0.000 0.658 34 V HN 0.488 nan 8.190 nan 0.000 0.452 35 I N -0.211 120.362 120.570 0.006 0.000 2.163 35 I HA -0.264 3.925 4.170 0.031 0.000 0.243 35 I C 2.573 178.697 176.117 0.011 0.000 1.085 35 I CA 1.751 63.053 61.300 0.003 0.000 1.347 35 I CB -0.501 37.499 38.000 0.000 0.000 1.044 35 I HN 0.237 nan 8.210 nan 0.000 0.408 36 S N 0.432 116.141 115.700 0.015 0.000 2.382 36 S HA -0.132 4.357 4.470 0.031 0.000 0.228 36 S C 2.192 176.802 174.600 0.017 0.000 1.027 36 S CA 1.311 59.519 58.200 0.014 0.000 0.991 36 S CB -0.255 62.951 63.200 0.011 0.000 0.823 36 S HN 0.554 nan 8.310 nan 0.000 0.469 37 A N 1.248 124.082 122.820 0.023 0.000 1.897 37 A HA -0.023 4.316 4.320 0.031 0.000 0.215 37 A C 2.407 180.014 177.584 0.038 0.000 1.181 37 A CA 1.508 53.562 52.037 0.028 0.000 0.620 37 A CB -0.916 18.102 19.000 0.031 0.000 0.821 37 A HN 0.511 nan 8.150 nan 0.000 0.443 38 V N -2.319 117.618 119.914 0.038 0.000 2.427 38 V HA -0.166 3.972 4.120 0.031 0.000 0.248 38 V C 2.174 178.288 176.094 0.035 0.000 1.051 38 V CA 1.604 63.931 62.300 0.045 0.000 1.048 38 V CB -1.089 30.756 31.823 0.036 0.000 0.666 38 V HN 0.236 nan 8.190 nan 0.000 0.456 39 L N 0.796 122.033 121.223 0.024 0.000 1.956 39 L HA -0.156 4.203 4.340 0.031 0.000 0.216 39 L C 2.843 179.726 176.870 0.022 0.000 1.073 39 L CA 2.494 57.346 54.840 0.019 0.000 0.762 39 L CB -1.616 40.451 42.059 0.013 0.000 0.889 39 L HN 0.541 nan 8.230 nan 0.000 0.433 40 E N 0.085 120.298 120.200 0.022 0.000 2.110 40 E HA -0.226 4.143 4.350 0.031 0.000 0.193 40 E C 2.294 178.911 176.600 0.029 0.000 0.988 40 E CA 1.226 57.638 56.400 0.021 0.000 0.804 40 E CB 0.043 29.753 29.700 0.017 0.000 0.745 40 E HN 0.439 nan 8.360 nan 0.000 0.458 41 R N -0.348 120.176 120.500 0.041 0.000 2.189 41 R HA 0.015 4.373 4.340 0.031 0.000 0.218 41 R C 2.162 178.493 176.300 0.052 0.000 1.074 41 R CA 0.969 57.103 56.100 0.057 0.000 0.991 41 R CB -0.074 30.280 30.300 0.090 0.000 0.883 41 R HN 0.101 nan 8.270 nan 0.000 0.457 42 A N -0.102 122.742 122.820 0.040 0.000 2.147 42 A HA 0.256 4.595 4.320 0.031 0.000 0.211 42 A C 1.409 179.007 177.584 0.023 0.000 1.160 42 A CA 0.635 52.691 52.037 0.031 0.000 0.781 42 A CB 0.140 19.155 19.000 0.025 0.000 0.842 42 A HN 0.370 nan 8.150 nan 0.000 0.475 43 G N -1.076 107.737 108.800 0.022 0.000 2.160 43 G HA2 -0.155 3.824 3.960 0.031 0.000 0.244 43 G HA3 -0.155 3.824 3.960 0.031 0.000 0.244 43 G C -0.023 174.885 174.900 0.014 0.000 1.022 43 G CA 0.212 45.322 45.100 0.017 0.000 0.741 43 G HN 0.860 nan 8.290 nan 0.000 0.508 44 V N 0.440 120.362 119.914 0.014 0.000 2.435 44 V HA 0.811 4.950 4.120 0.031 0.000 0.290 44 V C 0.809 176.909 176.094 0.010 0.000 1.030 44 V CA -0.369 61.938 62.300 0.011 0.000 0.881 44 V CB 1.561 33.390 31.823 0.011 0.000 0.983 44 V HN 1.058 nan 8.190 nan 0.000 0.445 45 A N 3.529 126.354 122.820 0.009 0.000 2.322 45 A HA 0.710 5.048 4.320 0.031 0.000 0.269 45 A C 1.463 179.051 177.584 0.008 0.000 1.094 45 A CA 0.275 52.317 52.037 0.008 0.000 0.807 45 A CB 0.757 19.762 19.000 0.007 0.000 1.047 45 A HN 1.294 nan 8.150 nan 0.000 0.487 46 A N 1.531 124.355 122.820 0.007 0.000 1.978 46 A HA 0.059 4.397 4.320 0.031 0.000 0.220 46 A C 2.133 179.721 177.584 0.008 0.000 1.170 46 A CA 2.156 54.197 52.037 0.007 0.000 0.636 46 A CB -1.179 17.826 19.000 0.007 0.000 0.810 46 A HN 1.494 nan 8.150 nan 0.000 0.448 47 G N -0.463 108.341 108.800 0.008 0.000 2.479 47 G HA2 -0.181 3.798 3.960 0.031 0.000 0.220 47 G HA3 -0.181 3.798 3.960 0.031 0.000 0.220 47 G C 1.253 176.158 174.900 0.008 0.000 1.115 47 G CA 0.917 46.022 45.100 0.008 0.000 0.757 47 G HN 0.719 nan 8.290 nan 0.000 0.560 48 E N -0.383 119.822 120.200 0.008 0.000 2.442 48 E HA 0.096 4.464 4.350 0.031 0.000 0.195 48 E C 0.245 176.850 176.600 0.009 0.000 1.030 48 E CA -0.352 56.053 56.400 0.008 0.000 0.869 48 E CB 0.514 30.219 29.700 0.008 0.000 0.857 48 E HN 0.201 nan 8.360 nan 0.000 0.505 49 V N 2.576 122.495 119.914 0.008 0.000 2.508 49 V HA -0.038 4.100 4.120 0.031 0.000 0.281 49 V C 0.773 176.875 176.094 0.013 0.000 1.041 49 V CA 0.328 62.632 62.300 0.008 0.000 1.016 49 V CB 0.995 32.821 31.823 0.004 0.000 0.984 49 V HN 0.192 nan 8.190 nan 0.000 0.478 50 N N 3.076 121.785 118.700 0.016 0.000 2.220 50 N HA 0.051 4.810 4.740 0.031 0.000 0.182 50 N C 0.440 175.973 175.510 0.038 0.000 1.023 50 N CA 0.457 53.523 53.050 0.026 0.000 0.856 50 N CB 0.429 38.933 38.487 0.028 0.000 0.997 50 N HN 0.801 nan 8.380 nan 0.000 0.429 51 E N 0.011 120.232 120.200 0.035 0.000 2.356 51 E HA 0.409 4.778 4.350 0.031 0.000 0.275 51 E C -1.785 174.808 176.600 -0.012 0.000 0.904 51 E CA -0.611 55.818 56.400 0.048 0.000 0.757 51 E CB 2.054 31.823 29.700 0.114 0.000 1.232 51 E HN -0.257 nan 8.360 nan 0.000 0.442 52 V N 4.834 124.724 119.914 -0.040 0.000 2.435 52 V HA 0.495 4.634 4.120 0.031 0.000 0.290 52 V C -0.256 175.669 176.094 -0.282 0.000 1.030 52 V CA -0.505 61.726 62.300 -0.115 0.000 0.881 52 V CB 1.349 33.127 31.823 -0.075 0.000 0.983 52 V HN 0.568 nan 8.190 nan 0.000 0.445 53 I N 6.143 126.485 120.570 -0.381 0.000 2.468 53 I HA 0.477 4.665 4.170 0.031 0.000 0.284 53 I C -1.015 174.818 176.117 -0.474 0.000 1.038 53 I CA -0.225 60.643 61.300 -0.720 0.000 1.083 53 I CB 1.642 39.114 38.000 -0.880 0.000 1.223 53 I HN 0.337 nan 8.210 nan 0.000 0.443 54 L N 5.603 126.586 121.223 -0.401 0.000 2.372 54 L HA 0.586 4.945 4.340 0.031 0.000 0.274 54 L C 0.583 177.344 176.870 -0.181 0.000 0.988 54 L CA -0.611 54.091 54.840 -0.230 0.000 0.833 54 L CB 1.988 43.962 42.059 -0.143 0.000 1.236 54 L HN 0.644 nan 8.230 nan 0.000 0.410 55 G N 2.164 110.875 108.800 -0.149 0.000 2.441 55 G HA2 0.390 4.368 3.960 0.031 0.000 0.243 55 G HA3 0.390 4.368 3.960 0.031 0.000 0.243 55 G C -0.787 174.072 174.900 -0.069 0.000 1.281 55 G CA 0.048 45.092 45.100 -0.093 0.000 0.854 55 G HN 0.629 nan 8.290 nan 0.000 0.560 56 Q N 1.382 121.156 119.800 -0.044 0.000 2.364 56 Q HA 0.249 4.607 4.340 0.031 0.000 0.257 56 Q C -0.646 175.341 176.000 -0.021 0.000 0.956 56 Q CA -0.722 55.059 55.803 -0.036 0.000 0.924 56 Q CB 1.839 30.559 28.738 -0.030 0.000 1.413 56 Q HN 0.306 nan 8.270 nan 0.000 0.418 57 V N 3.902 123.799 119.914 -0.030 0.000 3.125 57 V HA 0.121 4.260 4.120 0.031 0.000 0.249 57 V C 0.625 176.707 176.094 -0.020 0.000 1.113 57 V CA 0.655 62.941 62.300 -0.024 0.000 1.106 57 V CB 0.314 32.115 31.823 -0.037 0.000 0.768 57 V HN 0.673 nan 8.190 nan 0.000 0.468 58 L N 2.209 123.420 121.223 -0.020 0.000 2.732 58 L HA 0.329 4.688 4.340 0.031 0.000 0.246 58 L C -1.779 175.091 176.870 0.000 0.000 1.407 58 L CA -0.652 54.182 54.840 -0.011 0.000 0.861 58 L CB 1.237 43.289 42.059 -0.013 0.000 1.161 58 L HN 0.144 nan 8.230 nan 0.000 0.510 59 P HA 0.063 nan 4.420 nan 0.000 0.255 59 P C 0.693 178.003 177.300 0.016 0.000 1.248 59 P CA 0.074 63.181 63.100 0.012 0.000 0.807 59 P CB 0.436 32.143 31.700 0.010 0.000 1.150 60 A N 0.841 123.670 122.820 0.015 0.000 2.566 60 A HA 0.358 4.697 4.320 0.031 0.000 0.245 60 A C 1.604 179.204 177.584 0.027 0.000 1.056 60 A CA 0.926 52.975 52.037 0.019 0.000 0.757 60 A CB -1.264 17.747 19.000 0.018 0.000 0.979 60 A HN 0.395 nan 8.150 nan 0.000 0.508 61 G N 1.638 110.454 108.800 0.026 0.000 2.179 61 G HA2 -0.318 3.660 3.960 0.031 0.000 0.260 61 G HA3 -0.318 3.660 3.960 0.031 0.000 0.260 61 G C 0.751 175.670 174.900 0.032 0.000 0.977 61 G CA 0.942 46.060 45.100 0.031 0.000 0.641 61 G HN 0.981 nan 8.290 nan 0.000 0.533 62 E N 0.277 120.495 120.200 0.031 0.000 2.358 62 E HA 0.395 4.764 4.350 0.031 0.000 0.195 62 E C 1.493 178.094 176.600 0.001 0.000 1.010 62 E CA 1.253 57.678 56.400 0.040 0.000 0.856 62 E CB -0.156 29.578 29.700 0.058 0.000 0.795 62 E HN 1.839 nan 8.360 nan 0.000 0.504 63 G N -0.081 108.714 108.800 -0.008 0.000 2.712 63 G HA2 -0.104 3.875 3.960 0.031 0.000 0.683 63 G HA3 -0.104 3.875 3.960 0.031 0.000 0.683 63 G C -0.272 174.604 174.900 -0.041 0.000 1.320 63 G CA -0.614 44.470 45.100 -0.027 0.000 0.847 63 G HN 0.488 nan 8.290 nan 0.000 0.553 64 A N 0.387 123.183 122.820 -0.039 0.000 2.520 64 A HA 0.519 4.858 4.320 0.031 0.000 0.245 64 A C 1.203 178.764 177.584 -0.038 0.000 1.072 64 A CA 1.451 53.472 52.037 -0.027 0.000 0.761 64 A CB -0.128 18.859 19.000 -0.021 0.000 1.004 64 A HN 2.600 nan 8.150 nan 0.000 0.499 65 N N 2.052 120.743 118.700 -0.016 0.000 2.629 65 N HA -0.131 4.628 4.740 0.031 0.000 0.278 65 N C -1.873 173.619 175.510 -0.031 0.000 1.102 65 N CA 0.799 53.848 53.050 -0.001 0.000 0.759 65 N CB -0.492 38.007 38.487 0.021 0.000 0.911 65 N HN 0.378 nan 8.380 nan 0.000 0.553 66 P HA -0.173 nan 4.420 nan 0.000 0.217 66 P C 1.169 178.459 177.300 -0.017 0.000 1.148 66 P CA 2.127 65.192 63.100 -0.059 0.000 0.834 66 P CB -0.023 31.680 31.700 0.005 0.000 0.783 67 A N -0.190 122.625 122.820 -0.008 0.000 1.883 67 A HA -0.261 4.077 4.320 0.031 0.000 0.217 67 A C 2.391 179.970 177.584 -0.008 0.000 1.186 67 A CA 2.168 54.195 52.037 -0.017 0.000 0.624 67 A CB -1.104 17.873 19.000 -0.038 0.000 0.822 67 A HN 0.029 nan 8.150 nan 0.000 0.444 68 R N 0.112 120.611 120.500 -0.002 0.000 2.081 68 R HA -0.132 4.227 4.340 0.031 0.000 0.235 68 R C 2.231 178.519 176.300 -0.020 0.000 1.131 68 R CA 2.148 58.248 56.100 -0.001 0.000 0.960 68 R CB -0.757 29.546 30.300 0.006 0.000 0.856 68 R HN 0.712 nan 8.270 nan 0.000 0.436 69 Q N -0.499 119.261 119.800 -0.068 0.000 2.112 69 Q HA -0.171 4.188 4.340 0.031 0.000 0.206 69 Q C 2.105 178.121 176.000 0.027 0.000 0.987 69 Q CA 1.938 57.671 55.803 -0.118 0.000 0.858 69 Q CB -0.305 28.155 28.738 -0.463 0.000 0.905 69 Q HN 0.482 nan 8.270 nan 0.000 0.420 70 A N 1.182 124.045 122.820 0.072 0.000 1.873 70 A HA -0.086 4.252 4.320 0.031 0.000 0.215 70 A C 2.351 179.969 177.584 0.055 0.000 1.186 70 A CA 1.564 53.667 52.037 0.111 0.000 0.616 70 A CB -0.865 18.177 19.000 0.071 0.000 0.823 70 A HN 0.398 nan 8.150 nan 0.000 0.442 71 A N -0.815 122.020 122.820 0.025 0.000 1.877 71 A HA -0.144 4.194 4.320 0.031 0.000 0.216 71 A C 2.209 179.805 177.584 0.020 0.000 1.186 71 A CA 2.071 54.117 52.037 0.014 0.000 0.620 71 A CB -0.503 18.500 19.000 0.005 0.000 0.822 71 A HN 0.432 nan 8.150 nan 0.000 0.443 72 M N -0.508 119.105 119.600 0.021 0.000 2.132 72 M HA -0.114 4.385 4.480 0.031 0.000 0.263 72 M C 2.110 178.427 176.300 0.029 0.000 1.065 72 M CA 1.999 57.311 55.300 0.019 0.000 1.122 72 M CB -1.141 31.466 32.600 0.011 0.000 1.365 72 M HN 0.581 nan 8.290 nan 0.000 0.411 73 K N 0.465 120.895 120.400 0.049 0.000 2.211 73 K HA -0.087 4.252 4.320 0.031 0.000 0.204 73 K C 1.485 178.108 176.600 0.037 0.000 1.047 73 K CA 1.522 57.845 56.287 0.059 0.000 0.935 73 K CB -0.007 32.559 32.500 0.110 0.000 0.728 73 K HN 0.257 nan 8.250 nan 0.000 0.452 74 A N -0.195 122.644 122.820 0.032 0.000 2.307 74 A HA 0.289 4.628 4.320 0.031 0.000 0.218 74 A C 1.216 178.809 177.584 0.014 0.000 1.228 74 A CA 0.474 52.523 52.037 0.021 0.000 0.857 74 A CB -0.285 18.727 19.000 0.020 0.000 0.897 74 A HN 0.520 nan 8.150 nan 0.000 0.495 75 G N -0.957 107.852 108.800 0.015 0.000 2.155 75 G HA2 -0.228 3.751 3.960 0.031 0.000 0.257 75 G HA3 -0.228 3.751 3.960 0.031 0.000 0.257 75 G C 0.261 175.167 174.900 0.010 0.000 0.983 75 G CA 0.216 45.322 45.100 0.011 0.000 0.676 75 G HN 0.814 nan 8.290 nan 0.000 0.528 76 V N 3.001 122.922 119.914 0.011 0.000 2.540 76 V HA 0.267 4.406 4.120 0.031 0.000 0.297 76 V C -0.706 175.395 176.094 0.011 0.000 1.024 76 V CA -0.622 61.684 62.300 0.010 0.000 1.105 76 V CB 0.725 32.554 31.823 0.009 0.000 0.938 76 V HN 0.320 nan 8.190 nan 0.000 0.482 77 P HA 0.034 nan 4.420 nan 0.000 0.269 77 P C 0.615 177.922 177.300 0.012 0.000 1.209 77 P CA -0.252 62.854 63.100 0.011 0.000 0.776 77 P CB 0.541 32.248 31.700 0.010 0.000 0.876 78 Q N 1.348 121.155 119.800 0.011 0.000 2.308 78 Q HA -0.222 4.136 4.340 0.031 0.000 0.209 78 Q C 0.643 176.650 176.000 0.013 0.000 0.985 78 Q CA 1.788 57.598 55.803 0.011 0.000 0.881 78 Q CB -0.425 28.318 28.738 0.008 0.000 0.917 78 Q HN 0.385 nan 8.270 nan 0.000 0.443 79 E N 1.226 121.434 120.200 0.013 0.000 2.358 79 E HA 0.142 4.511 4.350 0.031 0.000 0.195 79 E C 0.580 177.191 176.600 0.019 0.000 1.010 79 E CA 0.697 57.106 56.400 0.014 0.000 0.856 79 E CB 0.051 29.758 29.700 0.011 0.000 0.795 79 E HN 0.534 nan 8.360 nan 0.000 0.504 80 A N 0.710 123.543 122.820 0.021 0.000 2.292 80 A HA 0.484 4.823 4.320 0.031 0.000 0.265 80 A C 0.652 178.261 177.584 0.041 0.000 1.133 80 A CA 0.093 52.148 52.037 0.030 0.000 0.807 80 A CB 0.169 19.184 19.000 0.026 0.000 1.102 80 A HN 0.194 nan 8.150 nan 0.000 0.502 81 T N -3.299 111.292 114.554 0.062 0.000 2.888 81 T HA 0.841 5.210 4.350 0.031 0.000 0.288 81 T C -0.507 174.268 174.700 0.126 0.000 1.063 81 T CA -0.132 62.024 62.100 0.093 0.000 1.010 81 T CB 1.699 70.633 68.868 0.109 0.000 1.214 81 T HN 2.202 nan 8.240 nan 0.000 0.533 82 A N 0.762 123.692 122.820 0.183 0.000 2.605 82 A HA 0.772 5.111 4.320 0.031 0.000 0.294 82 A C -1.966 175.802 177.584 0.306 0.000 1.062 82 A CA -1.050 51.081 52.037 0.157 0.000 0.682 82 A CB 1.301 20.335 19.000 0.056 0.000 1.278 82 A HN 1.428 nan 8.150 nan 0.000 0.410 83 W N 0.627 121.916 121.300 -0.019 0.000 3.298 83 W HA 0.640 5.325 4.660 0.043 0.000 0.302 83 W C -0.442 176.065 176.519 -0.021 0.000 1.255 83 W CA -0.665 56.668 57.345 -0.020 0.000 1.196 83 W CB 0.750 30.197 29.460 -0.020 0.000 1.364 83 W HN 1.387 nan 8.180 nan 0.000 0.566 84 G N 1.724 110.652 108.800 0.214 0.000 2.410 84 G HA2 0.774 4.753 3.960 0.031 0.000 0.330 84 G HA3 0.774 4.753 3.960 0.031 0.000 0.330 84 G C -1.010 174.010 174.900 0.201 0.000 1.142 84 G CA -0.911 44.235 45.100 0.076 0.000 0.902 84 G HN 0.591 nan 8.290 nan 0.000 0.491 85 M N -0.174 119.464 119.600 0.064 0.000 2.618 85 M HA 0.653 5.152 4.480 0.031 0.000 0.281 85 M C -1.237 175.093 176.300 0.051 0.000 1.267 85 M CA -1.319 54.056 55.300 0.126 0.000 0.845 85 M CB 2.310 35.019 32.600 0.182 0.000 1.732 85 M HN 0.313 nan 8.290 nan 0.000 0.461 86 N N 0.897 119.638 118.700 0.068 0.000 2.607 86 N HA 0.301 5.060 4.740 0.031 0.000 0.271 86 N C -1.833 173.708 175.510 0.051 0.000 1.142 86 N CA -0.058 53.018 53.050 0.042 0.000 0.810 86 N CB 1.442 39.950 38.487 0.035 0.000 1.306 86 N HN 0.921 nan 8.380 nan 0.000 0.536 87 Q N 5.432 125.260 119.800 0.046 0.000 2.324 87 Q HA 0.323 4.682 4.340 0.031 0.000 0.373 87 Q C 0.392 176.427 176.000 0.058 0.000 0.909 87 Q CA -0.340 55.499 55.803 0.060 0.000 1.135 87 Q CB 0.033 28.814 28.738 0.072 0.000 1.313 87 Q HN 0.766 nan 8.270 nan 0.000 0.417 88 L N -1.782 119.467 121.223 0.044 0.000 6.032 88 L HA -0.545 3.814 4.340 0.031 0.000 0.053 88 L C 1.460 178.355 176.870 0.042 0.000 2.286 88 L CA 1.712 56.576 54.840 0.039 0.000 1.682 88 L CB -1.530 40.564 42.059 0.059 0.000 2.737 88 L HN 0.535 nan 8.230 nan 0.000 0.986 89 C N -0.128 119.222 119.300 0.083 0.000 2.419 89 C HA -0.006 4.473 4.460 0.031 0.000 0.283 89 C C 2.293 177.352 174.990 0.116 0.000 1.373 89 C CA 0.394 59.492 59.018 0.133 0.000 1.781 89 C CB -1.847 26.032 27.740 0.231 0.000 1.886 89 C HN 0.858 nan 8.230 nan 0.000 0.520 90 G N 0.439 109.294 108.800 0.092 0.000 2.744 90 G HA2 -0.015 3.964 3.960 0.031 0.000 0.211 90 G HA3 -0.015 3.964 3.960 0.031 0.000 0.211 90 G C 1.637 176.567 174.900 0.050 0.000 1.143 90 G CA 0.696 45.846 45.100 0.085 0.000 0.788 90 G HN 0.537 nan 8.290 nan 0.000 0.534 91 S N 0.671 116.388 115.700 0.029 0.000 2.368 91 S HA -0.061 4.427 4.470 0.031 0.000 0.225 91 S C 2.521 177.101 174.600 -0.034 0.000 1.030 91 S CA 1.154 59.352 58.200 -0.004 0.000 0.999 91 S CB -0.356 62.835 63.200 -0.015 0.000 0.844 91 S HN 0.486 nan 8.310 nan 0.000 0.459 92 G N 1.093 109.877 108.800 -0.027 0.000 2.422 92 G HA2 -0.118 3.861 3.960 0.031 0.000 0.218 92 G HA3 -0.118 3.861 3.960 0.031 0.000 0.218 92 G C 1.365 176.241 174.900 -0.041 0.000 1.140 92 G CA 0.585 45.660 45.100 -0.042 0.000 0.775 92 G HN 0.397 nan 8.290 nan 0.000 0.545 93 L N 0.260 121.476 121.223 -0.012 0.000 2.095 93 L HA 0.274 4.633 4.340 0.031 0.000 0.204 93 L C 2.681 179.513 176.870 -0.064 0.000 1.080 93 L CA 1.377 56.209 54.840 -0.013 0.000 0.759 93 L CB -0.465 41.618 42.059 0.040 0.000 0.914 93 L HN 0.138 nan 8.230 nan 0.000 0.439 94 R N 0.325 120.789 120.500 -0.061 0.000 2.117 94 R HA -0.120 4.239 4.340 0.031 0.000 0.243 94 R C 2.087 178.261 176.300 -0.211 0.000 1.143 94 R CA 1.671 57.685 56.100 -0.143 0.000 0.968 94 R CB -0.892 29.374 30.300 -0.057 0.000 0.863 94 R HN 0.474 nan 8.270 nan 0.000 0.444 95 A N -0.577 122.141 122.820 -0.171 0.000 1.972 95 A HA -0.075 4.264 4.320 0.031 0.000 0.219 95 A C 2.276 179.723 177.584 -0.229 0.000 1.169 95 A CA 1.630 53.530 52.037 -0.229 0.000 0.635 95 A CB -0.495 18.363 19.000 -0.237 0.000 0.810 95 A HN 0.180 nan 8.150 nan 0.000 0.446 96 V N -0.198 119.605 119.914 -0.185 0.000 2.307 96 V HA -0.213 3.926 4.120 0.031 0.000 0.245 96 V C 3.056 179.018 176.094 -0.220 0.000 1.045 96 V CA 1.795 63.998 62.300 -0.162 0.000 1.024 96 V CB -1.309 30.452 31.823 -0.104 0.000 0.651 96 V HN 0.597 nan 8.190 nan 0.000 0.449 97 A N -0.081 122.533 122.820 -0.344 0.000 1.908 97 A HA -0.201 4.137 4.320 0.031 0.000 0.218 97 A C 2.209 179.491 177.584 -0.503 0.000 1.181 97 A CA 2.025 53.685 52.037 -0.628 0.000 0.627 97 A CB -0.602 17.503 19.000 -1.491 0.000 0.818 97 A HN 0.515 nan 8.150 nan 0.000 0.445 98 L N -0.903 120.098 121.223 -0.370 0.000 2.156 98 L HA -0.037 4.322 4.340 0.031 0.000 0.208 98 L C 2.761 179.582 176.870 -0.082 0.000 1.095 98 L CA 0.789 55.523 54.840 -0.177 0.000 0.770 98 L CB -0.556 41.477 42.059 -0.044 0.000 0.914 98 L HN 0.481 nan 8.230 nan 0.000 0.439 99 G N -0.381 108.343 108.800 -0.127 0.000 2.402 99 G HA2 -0.280 3.698 3.960 0.031 0.000 0.216 99 G HA3 -0.280 3.698 3.960 0.031 0.000 0.216 99 G C 1.607 176.473 174.900 -0.056 0.000 1.162 99 G CA 0.544 45.596 45.100 -0.080 0.000 0.777 99 G HN 0.160 nan 8.290 nan 0.000 0.539 100 M N 0.590 120.137 119.600 -0.089 0.000 2.082 100 M HA -0.153 4.346 4.480 0.031 0.000 0.258 100 M C 2.455 178.738 176.300 -0.028 0.000 1.069 100 M CA 1.819 57.084 55.300 -0.059 0.000 1.102 100 M CB -0.741 31.810 32.600 -0.081 0.000 1.336 100 M HN 0.344 nan 8.290 nan 0.000 0.404 101 Q N -0.459 119.318 119.800 -0.039 0.000 2.167 101 Q HA -0.188 4.170 4.340 0.031 0.000 0.202 101 Q C 2.007 178.023 176.000 0.027 0.000 0.970 101 Q CA 1.235 57.043 55.803 0.009 0.000 0.855 101 Q CB -0.100 28.645 28.738 0.011 0.000 0.911 101 Q HN 0.575 nan 8.270 nan 0.000 0.438 102 Q N 0.342 120.161 119.800 0.032 0.000 2.084 102 Q HA -0.120 4.239 4.340 0.031 0.000 0.202 102 Q C 2.023 178.043 176.000 0.032 0.000 0.978 102 Q CA 1.286 57.117 55.803 0.048 0.000 0.844 102 Q CB -0.156 28.625 28.738 0.073 0.000 0.898 102 Q HN 0.476 nan 8.270 nan 0.000 0.426 103 I N 0.303 120.885 120.570 0.021 0.000 2.277 103 I HA -0.145 4.044 4.170 0.031 0.000 0.243 103 I C 2.320 178.449 176.117 0.019 0.000 1.094 103 I CA 0.749 62.059 61.300 0.017 0.000 1.393 103 I CB -0.455 37.550 38.000 0.008 0.000 1.078 103 I HN 0.033 nan 8.210 nan 0.000 0.417 104 A N 0.808 123.641 122.820 0.021 0.000 1.917 104 A HA -0.259 4.080 4.320 0.031 0.000 0.219 104 A C 2.216 179.816 177.584 0.027 0.000 1.182 104 A CA 2.588 54.641 52.037 0.027 0.000 0.633 104 A CB -1.265 17.758 19.000 0.039 0.000 0.819 104 A HN 0.527 nan 8.150 nan 0.000 0.448 105 T N -4.374 110.197 114.554 0.027 0.000 3.206 105 T HA 0.436 4.804 4.350 0.031 0.000 0.253 105 T C 1.204 175.915 174.700 0.020 0.000 1.042 105 T CA 0.929 63.043 62.100 0.024 0.000 0.931 105 T CB -0.100 68.784 68.868 0.026 0.000 1.029 105 T HN 1.772 nan 8.240 nan 0.000 0.564 106 G N 1.597 110.409 108.800 0.019 0.000 2.155 106 G HA2 -0.254 3.725 3.960 0.031 0.000 0.257 106 G HA3 -0.254 3.725 3.960 0.031 0.000 0.257 106 G C 0.534 175.444 174.900 0.016 0.000 0.983 106 G CA 0.324 45.434 45.100 0.016 0.000 0.676 106 G HN 0.551 nan 8.290 nan 0.000 0.528 107 D N 0.106 120.518 120.400 0.020 0.000 2.289 107 D HA 0.402 5.061 4.640 0.031 0.000 0.207 107 D C 1.420 177.736 176.300 0.027 0.000 0.966 107 D CA 1.458 55.471 54.000 0.022 0.000 0.868 107 D CB 0.364 41.179 40.800 0.025 0.000 0.943 107 D HN 0.932 nan 8.370 nan 0.000 0.514 108 A N -0.762 122.075 122.820 0.028 0.000 2.556 108 A HA 0.551 4.889 4.320 0.031 0.000 0.294 108 A C 0.463 178.059 177.584 0.020 0.000 1.091 108 A CA -0.421 51.633 52.037 0.028 0.000 0.704 108 A CB 1.861 20.884 19.000 0.039 0.000 1.300 108 A HN -0.127 nan 8.150 nan 0.000 0.406 109 S N -0.380 115.330 115.700 0.017 0.000 2.502 109 S HA 0.387 4.876 4.470 0.031 0.000 0.228 109 S C 0.288 174.894 174.600 0.009 0.000 1.061 109 S CA 0.564 58.771 58.200 0.012 0.000 0.935 109 S CB -0.030 63.177 63.200 0.011 0.000 0.809 109 S HN 0.533 nan 8.310 nan 0.000 0.510 110 I N 2.365 122.941 120.570 0.010 0.000 2.478 110 I HA 0.403 4.592 4.170 0.031 0.000 0.287 110 I C -1.453 174.665 176.117 0.002 0.000 1.042 110 I CA -0.406 60.897 61.300 0.005 0.000 1.067 110 I CB 1.907 39.911 38.000 0.005 0.000 1.233 110 I HN 0.064 nan 8.210 nan 0.000 0.431 111 I N 6.825 127.390 120.570 -0.009 0.000 2.465 111 I HA 0.388 4.577 4.170 0.031 0.000 0.291 111 I C -0.190 175.905 176.117 -0.037 0.000 1.014 111 I CA -0.802 60.484 61.300 -0.023 0.000 1.093 111 I CB 2.224 40.207 38.000 -0.028 0.000 1.267 111 I HN 0.104 nan 8.210 nan 0.000 0.431 112 V N 5.292 125.177 119.914 -0.049 0.000 2.407 112 V HA 0.736 4.875 4.120 0.031 0.000 0.278 112 V C 0.360 176.391 176.094 -0.104 0.000 1.037 112 V CA -0.436 61.829 62.300 -0.058 0.000 0.900 112 V CB 1.398 33.195 31.823 -0.044 0.000 0.983 112 V HN 0.884 nan 8.190 nan 0.000 0.459 113 A N 3.532 126.289 122.820 -0.105 0.000 2.414 113 A HA 1.026 5.364 4.320 0.031 0.000 0.306 113 A C 0.215 177.730 177.584 -0.115 0.000 1.054 113 A CA 0.201 52.149 52.037 -0.147 0.000 0.724 113 A CB 2.033 20.935 19.000 -0.164 0.000 1.267 113 A HN 1.283 nan 8.150 nan 0.000 0.418 114 G N -0.054 108.666 108.800 -0.134 0.000 2.593 114 G HA2 0.659 4.637 3.960 0.031 0.000 0.103 114 G HA3 0.659 4.637 3.960 0.031 0.000 0.103 114 G C -0.110 174.725 174.900 -0.109 0.000 1.103 114 G CA 0.558 45.599 45.100 -0.099 0.000 1.109 114 G HN 1.977 nan 8.290 nan 0.000 0.516 115 G N -0.622 108.127 108.800 -0.084 0.000 2.649 115 G HA2 0.761 4.740 3.960 0.031 0.000 0.290 115 G HA3 0.761 4.740 3.960 0.031 0.000 0.290 115 G C -0.844 174.009 174.900 -0.079 0.000 1.426 115 G CA 0.004 45.054 45.100 -0.083 0.000 0.794 115 G HN 1.460 nan 8.290 nan 0.000 0.483 116 M N -0.629 118.924 119.600 -0.079 0.000 2.465 116 M HA 0.892 5.391 4.480 0.031 0.000 0.284 116 M C -1.717 174.535 176.300 -0.080 0.000 1.212 116 M CA -0.934 54.314 55.300 -0.088 0.000 0.910 116 M CB 2.714 35.262 32.600 -0.087 0.000 1.725 116 M HN 0.513 nan 8.290 nan 0.000 0.477 117 E N 0.776 120.923 120.200 -0.088 0.000 2.354 117 E HA 0.521 4.889 4.350 0.031 0.000 0.283 117 E C -1.981 174.583 176.600 -0.060 0.000 0.938 117 E CA -0.202 56.155 56.400 -0.071 0.000 0.777 117 E CB 2.476 32.124 29.700 -0.087 0.000 1.222 117 E HN 0.741 nan 8.360 nan 0.000 0.423 118 S N 5.004 120.684 115.700 -0.033 0.000 2.653 118 S HA 0.317 4.806 4.470 0.031 0.000 0.272 118 S C 0.494 175.119 174.600 0.042 0.000 1.221 118 S CA -0.408 57.793 58.200 0.002 0.000 1.149 118 S CB 0.266 63.457 63.200 -0.015 0.000 1.029 118 S HN 0.715 nan 8.310 nan 0.000 0.481 119 M N 2.285 121.932 119.600 0.079 0.000 2.288 119 M HA -0.018 4.480 4.480 0.031 0.000 0.266 119 M C 2.273 178.762 176.300 0.314 0.000 1.072 119 M CA 0.896 56.279 55.300 0.140 0.000 1.132 119 M CB -0.405 32.247 32.600 0.086 0.000 1.386 119 M HN 0.598 nan 8.290 nan 0.000 0.432 120 S N 0.591 116.462 115.700 0.286 0.000 2.365 120 S HA -0.123 4.365 4.470 0.031 0.000 0.225 120 S C 1.701 176.312 174.600 0.018 0.000 1.039 120 S CA 1.287 59.518 58.200 0.052 0.000 1.033 120 S CB -0.159 63.013 63.200 -0.048 0.000 0.887 120 S HN 0.416 nan 8.310 nan 0.000 0.447 121 M N 0.872 120.497 119.600 0.041 0.000 2.618 121 M HA 0.261 4.760 4.480 0.031 0.000 0.240 121 M C 0.689 177.020 176.300 0.051 0.000 1.123 121 M CA -0.164 55.156 55.300 0.034 0.000 1.060 121 M CB -1.568 31.048 32.600 0.026 0.000 1.535 121 M HN 0.159 nan 8.290 nan 0.000 0.507 122 A N 3.255 126.116 122.820 0.069 0.000 2.450 122 A HA 0.436 4.775 4.320 0.031 0.000 0.255 122 A C -1.973 175.640 177.584 0.048 0.000 1.096 122 A CA -0.811 51.256 52.037 0.050 0.000 0.778 122 A CB -0.476 18.550 19.000 0.044 0.000 1.031 122 A HN 0.155 nan 8.150 nan 0.000 0.494 123 P HA 0.382 nan 4.420 nan 0.000 0.284 123 P C -0.894 176.419 177.300 0.021 0.000 1.287 123 P CA -0.430 62.715 63.100 0.074 0.000 0.824 123 P CB 0.725 32.470 31.700 0.076 0.000 1.180 124 H N -1.136 117.969 119.070 0.058 0.000 2.525 124 H HA 0.430 5.005 4.556 0.031 0.000 0.339 124 H C 0.345 175.715 175.328 0.070 0.000 1.109 124 H CA 0.285 56.371 56.048 0.064 0.000 1.352 124 H CB 0.360 30.158 29.762 0.059 0.000 1.461 124 H HN 0.618 nan 8.280 nan 0.000 0.533 125 C N 1.209 120.612 119.300 0.171 0.000 3.236 125 C HA 0.990 5.469 4.460 0.031 0.000 0.312 125 C C -0.892 174.199 174.990 0.168 0.000 1.374 125 C CA -0.551 58.551 59.018 0.140 0.000 1.455 125 C CB 0.824 28.617 27.740 0.088 0.000 1.834 125 C HN 1.010 nan 8.230 nan 0.000 0.460 126 A N 0.301 123.212 122.820 0.153 0.000 2.589 126 A HA 0.654 4.993 4.320 0.031 0.000 0.296 126 A C -1.251 176.385 177.584 0.086 0.000 1.062 126 A CA -0.257 51.872 52.037 0.152 0.000 0.686 126 A CB 0.727 19.876 19.000 0.249 0.000 1.282 126 A HN 1.347 nan 8.150 nan 0.000 0.404 127 H N 2.860 121.912 119.070 -0.030 0.000 2.864 127 H HA 0.494 5.069 4.556 0.031 0.000 0.281 127 H C -0.625 174.619 175.328 -0.141 0.000 1.093 127 H CA 0.106 56.116 56.048 -0.064 0.000 1.453 127 H CB 0.585 30.317 29.762 -0.049 0.000 1.462 127 H HN 0.538 nan 8.280 nan 0.000 0.480 128 L N 4.718 125.647 121.223 -0.491 0.000 3.086 128 L HA 0.192 4.551 4.340 0.031 0.000 0.274 128 L C 2.331 178.956 176.870 -0.408 0.000 1.184 128 L CA -0.115 54.453 54.840 -0.453 0.000 1.002 128 L CB 0.282 42.171 42.059 -0.284 0.000 1.383 128 L HN 0.547 nan 8.230 nan 0.000 0.582 129 R N 0.595 120.800 120.500 -0.493 0.000 2.081 129 R HA -0.070 4.289 4.340 0.031 0.000 0.235 129 R C 2.171 178.339 176.300 -0.220 0.000 1.131 129 R CA 1.547 57.484 56.100 -0.272 0.000 0.960 129 R CB -0.363 29.851 30.300 -0.144 0.000 0.856 129 R HN 0.356 nan 8.270 nan 0.000 0.436 130 G N 0.107 108.728 108.800 -0.298 0.000 2.534 130 G HA2 0.154 4.132 3.960 0.031 0.000 0.217 130 G HA3 0.154 4.132 3.960 0.031 0.000 0.217 130 G C 0.571 175.385 174.900 -0.143 0.000 1.128 130 G CA 0.507 45.521 45.100 -0.144 0.000 0.784 130 G HN 0.618 nan 8.290 nan 0.000 0.542 131 G N -1.763 106.912 108.800 -0.209 0.000 2.795 131 G HA2 0.024 4.003 3.960 0.031 0.000 0.664 131 G HA3 0.024 4.003 3.960 0.031 0.000 0.664 131 G C -0.677 174.109 174.900 -0.190 0.000 1.381 131 G CA -0.390 44.602 45.100 -0.179 0.000 0.853 131 G HN 0.939 nan 8.290 nan 0.000 0.545 132 V N 2.096 121.911 119.914 -0.164 0.000 2.357 132 V HA 0.338 4.477 4.120 0.031 0.000 0.281 132 V C 1.207 177.278 176.094 -0.039 0.000 1.015 132 V CA -0.579 61.647 62.300 -0.123 0.000 0.827 132 V CB 1.242 32.953 31.823 -0.185 0.000 1.018 132 V HN 0.792 nan 8.190 nan 0.000 0.432 133 K N 3.381 123.767 120.400 -0.022 0.000 2.026 133 K HA 0.036 4.375 4.320 0.031 0.000 0.208 133 K C 0.565 177.174 176.600 0.015 0.000 1.048 133 K CA 1.655 57.939 56.287 -0.005 0.000 0.929 133 K CB 0.107 32.606 32.500 -0.002 0.000 0.713 133 K HN 0.787 nan 8.250 nan 0.000 0.439 134 M N -3.080 116.536 119.600 0.028 0.000 2.732 134 M HA 0.436 4.934 4.480 0.031 0.000 0.272 134 M C -1.076 175.262 176.300 0.064 0.000 1.203 134 M CA 0.044 55.370 55.300 0.045 0.000 0.841 134 M CB 2.198 34.817 32.600 0.032 0.000 1.685 134 M HN 0.267 nan 8.290 nan 0.000 0.492 135 G N 1.801 110.644 108.800 0.072 0.000 2.690 135 G HA2 -0.034 3.944 3.960 0.031 0.000 0.686 135 G HA3 -0.034 3.944 3.960 0.031 0.000 0.686 135 G C -1.530 173.442 174.900 0.120 0.000 1.277 135 G CA -0.362 44.783 45.100 0.076 0.000 0.799 135 G HN 0.989 nan 8.290 nan 0.000 0.613 136 D N -0.315 120.136 120.400 0.085 0.000 2.368 136 D HA 0.586 5.245 4.640 0.031 0.000 0.240 136 D C 0.583 176.977 176.300 0.157 0.000 1.169 136 D CA 1.197 55.234 54.000 0.062 0.000 0.906 136 D CB 0.567 41.366 40.800 -0.001 0.000 1.187 136 D HN 0.819 nan 8.370 nan 0.000 0.435 137 F N -2.361 117.601 119.950 0.019 0.000 2.631 137 F HA 0.530 5.075 4.527 0.031 0.000 0.308 137 F C -0.817 175.002 175.800 0.032 0.000 1.097 137 F CA -1.288 56.727 58.000 0.025 0.000 0.952 137 F CB 1.323 40.336 39.000 0.021 0.000 1.307 137 F HN -0.085 nan 8.300 nan 0.000 0.450 138 K N 3.445 123.967 120.400 0.204 0.000 2.172 138 K HA 0.423 4.762 4.320 0.031 0.000 0.276 138 K C -0.618 176.102 176.600 0.200 0.000 1.013 138 K CA -0.816 55.530 56.287 0.098 0.000 0.913 138 K CB 1.178 33.746 32.500 0.113 0.000 1.055 138 K HN 0.549 nan 8.250 nan 0.000 0.461 139 M N 4.086 123.741 119.600 0.091 0.000 2.105 139 M HA 0.237 4.736 4.480 0.031 0.000 0.350 139 M C -0.267 176.175 176.300 0.237 0.000 1.308 139 M CA -0.326 55.088 55.300 0.190 0.000 1.108 139 M CB 0.322 32.997 32.600 0.124 0.000 1.622 139 M HN 0.410 nan 8.290 nan 0.000 0.468 140 I N 2.866 123.561 120.570 0.208 0.000 2.331 140 I HA 0.122 4.311 4.170 0.031 0.000 0.292 140 I C 0.445 176.563 176.117 0.002 0.000 0.998 140 I CA -0.475 60.901 61.300 0.127 0.000 1.267 140 I CB 1.103 39.157 38.000 0.091 0.000 1.386 140 I HN 0.503 nan 8.210 nan 0.000 0.476 141 D N 5.409 125.735 120.400 -0.124 0.000 2.342 141 D HA -0.008 4.651 4.640 0.031 0.000 0.260 141 D C 1.455 177.645 176.300 -0.183 0.000 1.278 141 D CA 0.054 53.796 54.000 -0.430 0.000 0.910 141 D CB 1.052 41.669 40.800 -0.304 0.000 1.079 141 D HN 0.699 nan 8.370 nan 0.000 0.496 142 T N 1.526 115.984 114.554 -0.161 0.000 2.803 142 T HA -0.258 4.111 4.350 0.031 0.000 0.269 142 T C 2.051 176.719 174.700 -0.053 0.000 1.052 142 T CA 0.909 62.968 62.100 -0.069 0.000 1.136 142 T CB -0.223 68.622 68.868 -0.039 0.000 0.864 142 T HN 0.498 nan 8.240 nan 0.000 0.467 143 M N 0.552 120.118 119.600 -0.056 0.000 2.073 143 M HA -0.105 4.394 4.480 0.031 0.000 0.258 143 M C 1.956 178.235 176.300 -0.035 0.000 1.070 143 M CA 1.999 57.278 55.300 -0.034 0.000 1.103 143 M CB -0.286 32.309 32.600 -0.007 0.000 1.321 143 M HN 0.202 nan 8.290 nan 0.000 0.405 144 I N 0.192 120.749 120.570 -0.022 0.000 2.233 144 I HA -0.209 3.980 4.170 0.031 0.000 0.243 144 I C 2.381 178.496 176.117 -0.004 0.000 1.093 144 I CA 1.300 62.609 61.300 0.014 0.000 1.380 144 I CB -1.460 36.579 38.000 0.065 0.000 1.067 144 I HN 0.325 nan 8.210 nan 0.000 0.413 145 K N 1.626 122.018 120.400 -0.013 0.000 2.025 145 K HA -0.160 4.179 4.320 0.031 0.000 0.207 145 K C 1.383 177.958 176.600 -0.043 0.000 1.049 145 K CA 1.760 58.034 56.287 -0.022 0.000 0.933 145 K CB -0.175 32.315 32.500 -0.018 0.000 0.714 145 K HN 0.204 nan 8.250 nan 0.000 0.438 146 D N -1.672 118.704 120.400 -0.041 0.000 2.360 146 D HA 0.126 4.785 4.640 0.031 0.000 0.210 146 D C 1.269 177.544 176.300 -0.042 0.000 1.047 146 D CA 0.809 54.782 54.000 -0.045 0.000 0.854 146 D CB 0.888 41.667 40.800 -0.035 0.000 0.936 146 D HN 0.438 nan 8.370 nan 0.000 0.514 147 G N -0.180 108.593 108.800 -0.044 0.000 2.768 147 G HA2 0.139 4.118 3.960 0.031 0.000 0.201 147 G HA3 0.139 4.118 3.960 0.031 0.000 0.201 147 G C 1.250 176.121 174.900 -0.049 0.000 1.089 147 G CA -0.051 45.022 45.100 -0.045 0.000 0.787 147 G HN 0.168 nan 8.290 nan 0.000 0.547 148 L N 0.789 121.966 121.223 -0.077 0.000 3.086 148 L HA 0.313 4.672 4.340 0.031 0.000 0.274 148 L C 0.093 176.820 176.870 -0.238 0.000 1.184 148 L CA 0.129 54.870 54.840 -0.165 0.000 1.002 148 L CB 1.360 43.305 42.059 -0.190 0.000 1.383 148 L HN -0.058 nan 8.230 nan 0.000 0.582 149 T N -0.413 114.077 114.554 -0.107 0.000 2.859 149 T HA 0.192 4.560 4.350 0.031 0.000 0.281 149 T C -0.695 173.983 174.700 -0.037 0.000 1.005 149 T CA -0.351 61.719 62.100 -0.051 0.000 1.025 149 T CB 2.242 71.102 68.868 -0.013 0.000 0.977 149 T HN -0.050 nan 8.240 nan 0.000 0.458 150 D N 1.305 121.711 120.400 0.010 0.000 2.383 150 D HA 0.395 5.054 4.640 0.031 0.000 0.252 150 D C 0.994 177.193 176.300 -0.168 0.000 1.166 150 D CA -0.256 53.744 54.000 -0.000 0.000 0.879 150 D CB 0.768 41.614 40.800 0.076 0.000 1.164 150 D HN 0.525 nan 8.370 nan 0.000 0.462 151 A N 3.345 125.950 122.820 -0.358 0.000 2.016 151 A HA -0.036 4.302 4.320 0.031 0.000 0.217 151 A C 1.386 178.530 177.584 -0.733 0.000 1.162 151 A CA 0.747 52.403 52.037 -0.636 0.000 0.662 151 A CB -0.465 17.999 19.000 -0.893 0.000 0.812 151 A HN 0.644 nan 8.150 nan 0.000 0.450 152 F N -2.339 117.483 119.950 -0.213 0.000 2.188 152 F HA 0.080 4.625 4.527 0.031 0.000 0.289 152 F C 1.752 177.282 175.800 -0.449 0.000 1.082 152 F CA 0.825 58.613 58.000 -0.354 0.000 1.282 152 F CB -0.647 38.072 39.000 -0.467 0.000 1.060 152 F HN 0.192 nan 8.300 nan 0.000 0.493 153 Y N -0.175 120.027 120.300 -0.163 0.000 2.457 153 Y HA 0.384 4.953 4.550 0.031 0.000 0.263 153 Y C 1.993 177.554 175.900 -0.566 0.000 1.164 153 Y CA 0.037 57.886 58.100 -0.419 0.000 1.274 153 Y CB -0.071 37.928 38.460 -0.768 0.000 1.097 153 Y HN 0.243 nan 8.280 nan 0.000 0.523 154 G N -0.263 108.356 108.800 -0.301 0.000 2.245 154 G HA2 -0.366 3.612 3.960 0.031 0.000 0.264 154 G HA3 -0.366 3.612 3.960 0.031 0.000 0.264 154 G C 0.072 174.944 174.900 -0.047 0.000 0.985 154 G CA 0.572 45.579 45.100 -0.155 0.000 0.625 154 G HN 0.416 nan 8.290 nan 0.000 0.536 155 Y N 0.133 120.505 120.300 0.120 0.000 2.374 155 Y HA 0.781 5.350 4.550 0.031 0.000 0.322 155 Y C 0.719 176.684 175.900 0.109 0.000 1.275 155 Y CA -2.565 55.605 58.100 0.116 0.000 1.307 155 Y CB 0.187 38.704 38.460 0.095 0.000 1.282 155 Y HN 0.283 nan 8.280 nan 0.000 0.509 156 H N 2.600 121.844 119.070 0.290 0.000 2.852 156 H HA 0.040 4.614 4.556 0.031 0.000 0.362 156 H C 1.076 176.413 175.328 0.015 0.000 1.122 156 H CA 0.192 56.337 56.048 0.161 0.000 1.419 156 H CB 1.023 30.917 29.762 0.220 0.000 1.401 156 H HN 0.805 nan 8.280 nan 0.000 0.609 157 M N 3.191 122.689 119.600 -0.170 0.000 2.267 157 M HA -0.123 4.376 4.480 0.031 0.000 0.263 157 M C 2.304 178.312 176.300 -0.486 0.000 1.063 157 M CA 1.337 56.566 55.300 -0.118 0.000 1.090 157 M CB -1.379 31.268 32.600 0.079 0.000 1.392 157 M HN 0.798 nan 8.290 nan 0.000 0.422 158 G N -0.403 108.023 108.800 -0.624 0.000 2.450 158 G HA2 -0.212 3.766 3.960 0.031 0.000 0.220 158 G HA3 -0.212 3.766 3.960 0.031 0.000 0.220 158 G C 1.560 175.786 174.900 -1.124 0.000 1.130 158 G CA 1.503 45.636 45.100 -1.611 0.000 0.760 158 G HN 0.397 nan 8.290 nan 0.000 0.557 159 T N 0.877 114.978 114.554 -0.756 0.000 2.777 159 T HA -0.150 4.219 4.350 0.031 0.000 0.266 159 T C 2.842 177.203 174.700 -0.565 0.000 1.040 159 T CA 2.156 63.898 62.100 -0.597 0.000 1.141 159 T CB -0.516 67.900 68.868 -0.752 0.000 0.868 159 T HN 0.607 nan 8.240 nan 0.000 0.444 160 T N 0.769 115.031 114.554 -0.487 0.000 2.867 160 T HA 0.054 4.423 4.350 0.031 0.000 0.268 160 T C 2.211 176.701 174.700 -0.351 0.000 1.057 160 T CA 1.137 63.047 62.100 -0.317 0.000 1.136 160 T CB -0.485 68.301 68.868 -0.137 0.000 0.874 160 T HN 0.300 nan 8.240 nan 0.000 0.466 161 A N 1.823 124.290 122.820 -0.589 0.000 1.902 161 A HA -0.088 4.250 4.320 0.031 0.000 0.217 161 A C 2.473 179.869 177.584 -0.313 0.000 1.181 161 A CA 1.545 53.246 52.037 -0.560 0.000 0.623 161 A CB -0.648 17.703 19.000 -1.081 0.000 0.818 161 A HN 0.445 nan 8.150 nan 0.000 0.443 162 E N 0.636 120.650 120.200 -0.310 0.000 2.058 162 E HA -0.185 4.184 4.350 0.031 0.000 0.194 162 E C 1.836 178.353 176.600 -0.137 0.000 0.997 162 E CA 1.324 57.618 56.400 -0.176 0.000 0.801 162 E CB -0.506 29.093 29.700 -0.168 0.000 0.746 162 E HN 0.595 nan 8.360 nan 0.000 0.450 163 N N 0.316 118.909 118.700 -0.178 0.000 2.094 163 N HA -0.137 4.622 4.740 0.031 0.000 0.191 163 N C 1.977 177.463 175.510 -0.040 0.000 1.023 163 N CA 1.026 54.004 53.050 -0.121 0.000 0.857 163 N CB -0.453 37.946 38.487 -0.146 0.000 1.013 163 N HN 0.037 nan 8.380 nan 0.000 0.426 164 V N 1.172 121.064 119.914 -0.036 0.000 2.488 164 V HA -0.064 4.074 4.120 0.031 0.000 0.246 164 V C 2.385 178.553 176.094 0.123 0.000 1.046 164 V CA 1.407 63.754 62.300 0.079 0.000 1.053 164 V CB -0.907 30.914 31.823 -0.004 0.000 0.679 164 V HN 0.273 nan 8.190 nan 0.000 0.458 165 A N 0.099 122.933 122.820 0.023 0.000 1.908 165 A HA -0.273 4.066 4.320 0.031 0.000 0.218 165 A C 2.303 179.923 177.584 0.061 0.000 1.181 165 A CA 2.192 54.252 52.037 0.039 0.000 0.627 165 A CB -0.419 18.580 19.000 -0.001 0.000 0.818 165 A HN 0.541 nan 8.150 nan 0.000 0.445 166 K N -1.082 119.333 120.400 0.026 0.000 2.001 166 K HA -0.162 4.176 4.320 0.031 0.000 0.208 166 K C 2.442 179.050 176.600 0.013 0.000 1.048 166 K CA 1.588 57.880 56.287 0.008 0.000 0.932 166 K CB -0.214 32.272 32.500 -0.024 0.000 0.715 166 K HN 0.589 nan 8.250 nan 0.000 0.437 167 Q N -0.634 119.180 119.800 0.024 0.000 2.135 167 Q HA -0.175 4.184 4.340 0.031 0.000 0.204 167 Q C 1.060 176.990 176.000 -0.116 0.000 0.981 167 Q CA 1.619 57.395 55.803 -0.045 0.000 0.856 167 Q CB 0.052 28.775 28.738 -0.024 0.000 0.902 167 Q HN 0.382 nan 8.270 nan 0.000 0.425 168 W N 0.299 121.572 121.300 -0.045 0.000 3.278 168 W HA 0.199 4.879 4.660 0.033 0.000 0.308 168 W C -0.129 176.371 176.519 -0.031 0.000 1.253 168 W CA -0.121 57.200 57.345 -0.039 0.000 1.759 168 W CB 0.457 29.890 29.460 -0.044 0.000 1.093 168 W HN 0.106 nan 8.180 nan 0.000 0.648 169 Q N 0.326 120.198 119.800 0.120 0.000 2.451 169 Q HA -0.216 4.143 4.340 0.031 0.000 0.305 169 Q C -0.404 175.647 176.000 0.084 0.000 1.345 169 Q CA 0.471 56.316 55.803 0.070 0.000 0.854 169 Q CB -2.207 26.552 28.738 0.035 0.000 1.162 169 Q HN 0.341 nan 8.270 nan 0.000 0.440 170 L N 1.680 122.959 121.223 0.094 0.000 2.283 170 L HA 0.192 4.551 4.340 0.031 0.000 0.287 170 L C 1.150 178.049 176.870 0.048 0.000 1.073 170 L CA -0.241 54.640 54.840 0.067 0.000 0.822 170 L CB 0.745 42.831 42.059 0.046 0.000 1.186 170 L HN 0.233 nan 8.230 nan 0.000 0.436 171 S N 2.228 117.956 115.700 0.046 0.000 2.584 171 S HA 0.080 4.569 4.470 0.031 0.000 0.270 171 S C 1.081 175.708 174.600 0.045 0.000 1.346 171 S CA -0.625 57.600 58.200 0.041 0.000 1.018 171 S CB 1.354 64.578 63.200 0.040 0.000 0.899 171 S HN 0.677 nan 8.310 nan 0.000 0.542 172 R N 1.104 121.629 120.500 0.043 0.000 2.103 172 R HA -0.132 4.226 4.340 0.031 0.000 0.242 172 R C 1.261 177.594 176.300 0.055 0.000 1.142 172 R CA 2.322 58.451 56.100 0.049 0.000 0.960 172 R CB -1.227 29.097 30.300 0.041 0.000 0.858 172 R HN 0.805 nan 8.270 nan 0.000 0.439 173 D N -0.106 120.323 120.400 0.049 0.000 2.117 173 D HA -0.175 4.483 4.640 0.031 0.000 0.197 173 D C 1.708 178.047 176.300 0.066 0.000 0.987 173 D CA 1.620 55.650 54.000 0.051 0.000 0.829 173 D CB -0.244 40.581 40.800 0.042 0.000 0.961 173 D HN 0.574 nan 8.370 nan 0.000 0.460 174 E N 0.506 120.747 120.200 0.068 0.000 2.047 174 E HA -0.200 4.169 4.350 0.031 0.000 0.191 174 E C 1.937 178.608 176.600 0.118 0.000 0.987 174 E CA 0.890 57.340 56.400 0.084 0.000 0.799 174 E CB 0.036 29.777 29.700 0.068 0.000 0.752 174 E HN 0.256 nan 8.360 nan 0.000 0.449 175 Q N 0.122 119.980 119.800 0.097 0.000 2.096 175 Q HA -0.188 4.171 4.340 0.031 0.000 0.204 175 Q C 1.794 177.892 176.000 0.165 0.000 0.982 175 Q CA 1.666 57.541 55.803 0.119 0.000 0.850 175 Q CB 0.009 28.798 28.738 0.086 0.000 0.901 175 Q HN 0.339 nan 8.270 nan 0.000 0.422 176 D N 0.009 120.480 120.400 0.119 0.000 2.123 176 D HA -0.079 4.579 4.640 0.031 0.000 0.200 176 D C 1.739 178.097 176.300 0.098 0.000 0.976 176 D CA 1.188 55.249 54.000 0.101 0.000 0.831 176 D CB -0.193 40.648 40.800 0.069 0.000 0.974 176 D HN 0.248 nan 8.370 nan 0.000 0.469 177 A N 0.400 123.280 122.820 0.100 0.000 1.883 177 A HA -0.190 4.149 4.320 0.031 0.000 0.217 177 A C 2.151 179.784 177.584 0.082 0.000 1.186 177 A CA 1.120 53.204 52.037 0.079 0.000 0.624 177 A CB -1.122 17.924 19.000 0.077 0.000 0.822 177 A HN 0.273 nan 8.150 nan 0.000 0.444 178 F N 0.927 120.892 119.950 0.024 0.000 2.126 178 F HA -0.136 4.409 4.527 0.031 0.000 0.299 178 F C 2.535 178.349 175.800 0.023 0.000 1.096 178 F CA 1.392 59.407 58.000 0.025 0.000 1.255 178 F CB -0.363 38.654 39.000 0.029 0.000 0.997 178 F HN 0.267 nan 8.300 nan 0.000 0.479 179 A N -0.083 122.850 122.820 0.188 0.000 1.858 179 A HA -0.163 4.175 4.320 0.031 0.000 0.216 179 A C 2.280 179.852 177.584 -0.019 0.000 1.190 179 A CA 2.182 54.279 52.037 0.101 0.000 0.617 179 A CB -1.440 17.640 19.000 0.132 0.000 0.827 179 A HN 0.259 nan 8.150 nan 0.000 0.443 180 V N -0.017 119.890 119.914 -0.011 0.000 2.332 180 V HA -0.282 3.857 4.120 0.031 0.000 0.248 180 V C 3.018 179.068 176.094 -0.074 0.000 1.055 180 V CA 2.055 64.335 62.300 -0.032 0.000 1.038 180 V CB -1.341 30.473 31.823 -0.014 0.000 0.651 180 V HN 0.633 nan 8.190 nan 0.000 0.450 181 A N -0.805 121.944 122.820 -0.118 0.000 1.930 181 A HA -0.214 4.125 4.320 0.031 0.000 0.217 181 A C 2.548 180.011 177.584 -0.203 0.000 1.175 181 A CA 2.079 54.018 52.037 -0.164 0.000 0.627 181 A CB -0.709 18.168 19.000 -0.205 0.000 0.815 181 A HN 0.476 nan 8.150 nan 0.000 0.443 182 S N -0.951 114.590 115.700 -0.264 0.000 2.356 182 S HA -0.205 4.284 4.470 0.031 0.000 0.223 182 S C 2.223 176.767 174.600 -0.094 0.000 1.032 182 S CA 1.580 59.658 58.200 -0.203 0.000 1.005 182 S CB -0.389 62.690 63.200 -0.200 0.000 0.867 182 S HN 0.585 nan 8.310 nan 0.000 0.449 183 Q N 1.234 120.986 119.800 -0.080 0.000 2.077 183 Q HA -0.148 4.211 4.340 0.031 0.000 0.206 183 Q C 1.983 177.944 176.000 -0.065 0.000 0.989 183 Q CA 1.885 57.651 55.803 -0.062 0.000 0.853 183 Q CB -0.990 27.712 28.738 -0.060 0.000 0.907 183 Q HN 0.720 nan 8.270 nan 0.000 0.418 184 N N 0.132 118.788 118.700 -0.074 0.000 2.188 184 N HA -0.101 4.658 4.740 0.031 0.000 0.184 184 N C 1.796 177.261 175.510 -0.075 0.000 1.018 184 N CA 0.626 53.631 53.050 -0.074 0.000 0.858 184 N CB 0.054 38.500 38.487 -0.067 0.000 0.989 184 N HN 0.193 nan 8.380 nan 0.000 0.426 185 K N 0.916 121.273 120.400 -0.072 0.000 2.031 185 K HA 0.022 4.361 4.320 0.031 0.000 0.205 185 K C 2.241 178.824 176.600 -0.028 0.000 1.049 185 K CA 0.912 57.161 56.287 -0.063 0.000 0.939 185 K CB -0.094 32.364 32.500 -0.071 0.000 0.717 185 K HN 0.100 nan 8.250 nan 0.000 0.438 186 A N 1.742 124.578 122.820 0.026 0.000 1.883 186 A HA -0.265 4.074 4.320 0.031 0.000 0.217 186 A C 2.078 179.726 177.584 0.107 0.000 1.186 186 A CA 1.868 53.999 52.037 0.157 0.000 0.624 186 A CB -0.567 18.519 19.000 0.143 0.000 0.822 186 A HN 0.419 nan 8.150 nan 0.000 0.444 187 E N -0.262 119.914 120.200 -0.040 0.000 2.058 187 E HA -0.168 4.201 4.350 0.031 0.000 0.194 187 E C 2.199 178.712 176.600 -0.145 0.000 0.997 187 E CA 1.180 57.471 56.400 -0.182 0.000 0.801 187 E CB -0.294 29.235 29.700 -0.285 0.000 0.746 187 E HN 0.544 nan 8.360 nan 0.000 0.450 188 A N 1.283 124.034 122.820 -0.114 0.000 1.865 188 A HA -0.201 4.138 4.320 0.031 0.000 0.217 188 A C 2.434 179.937 177.584 -0.136 0.000 1.191 188 A CA 2.316 54.287 52.037 -0.110 0.000 0.623 188 A CB -1.042 17.901 19.000 -0.095 0.000 0.826 188 A HN 0.443 nan 8.150 nan 0.000 0.444 189 A N -1.016 121.698 122.820 -0.176 0.000 1.877 189 A HA -0.227 4.111 4.320 0.031 0.000 0.216 189 A C 2.244 179.593 177.584 -0.393 0.000 1.186 189 A CA 1.967 53.788 52.037 -0.361 0.000 0.620 189 A CB -0.700 17.960 19.000 -0.566 0.000 0.822 189 A HN 0.694 nan 8.150 nan 0.000 0.443 190 Q N -0.168 119.538 119.800 -0.158 0.000 2.002 190 Q HA -0.234 4.125 4.340 0.031 0.000 0.204 190 Q C 2.032 178.025 176.000 -0.013 0.000 0.988 190 Q CA 2.052 57.889 55.803 0.056 0.000 0.843 190 Q CB -0.198 28.680 28.738 0.233 0.000 0.908 190 Q HN 0.631 nan 8.270 nan 0.000 0.420 191 K N 0.111 120.485 120.400 -0.043 0.000 2.113 191 K HA -0.180 4.158 4.320 0.031 0.000 0.208 191 K C 1.586 178.158 176.600 -0.046 0.000 1.047 191 K CA 1.501 57.767 56.287 -0.035 0.000 0.928 191 K CB -0.093 32.374 32.500 -0.054 0.000 0.716 191 K HN 0.315 nan 8.250 nan 0.000 0.446 192 D N -0.985 119.365 120.400 -0.082 0.000 2.347 192 D HA 0.002 4.661 4.640 0.031 0.000 0.215 192 D C 0.914 177.163 176.300 -0.085 0.000 0.976 192 D CA 0.921 54.871 54.000 -0.082 0.000 0.884 192 D CB 0.462 41.198 40.800 -0.106 0.000 0.915 192 D HN 0.447 nan 8.370 nan 0.000 0.526 193 G N 0.786 109.528 108.800 -0.098 0.000 2.131 193 G HA2 -0.292 3.687 3.960 0.031 0.000 0.201 193 G HA3 -0.292 3.687 3.960 0.031 0.000 0.201 193 G C 1.060 175.888 174.900 -0.120 0.000 1.000 193 G CA -0.089 44.968 45.100 -0.073 0.000 0.680 193 G HN 0.290 nan 8.290 nan 0.000 0.514 194 R N -0.993 119.355 120.500 -0.253 0.000 2.275 194 R HA 0.214 4.572 4.340 0.031 0.000 0.199 194 R C 1.444 177.568 176.300 -0.292 0.000 0.989 194 R CA 0.623 56.547 56.100 -0.293 0.000 1.016 194 R CB -0.146 29.923 30.300 -0.385 0.000 0.918 194 R HN 0.392 nan 8.270 nan 0.000 0.473 195 F N 0.755 120.691 119.950 -0.025 0.000 2.789 195 F HA 0.095 4.638 4.527 0.027 0.000 0.300 195 F C 2.134 177.887 175.800 -0.078 0.000 1.132 195 F CA 0.241 58.219 58.000 -0.037 0.000 1.404 195 F CB -0.165 38.827 39.000 -0.012 0.000 1.114 195 F HN -0.115 nan 8.300 nan 0.000 0.584 196 K N 0.644 121.075 120.400 0.052 0.000 2.057 196 K HA -0.161 4.178 4.320 0.031 0.000 0.206 196 K C 1.502 178.047 176.600 -0.093 0.000 1.050 196 K CA 1.823 58.109 56.287 -0.002 0.000 0.935 196 K CB -0.079 32.415 32.500 -0.010 0.000 0.715 196 K HN 0.009 nan 8.250 nan 0.000 0.439 197 D N 1.001 121.305 120.400 -0.160 0.000 2.097 197 D HA -0.202 4.456 4.640 0.031 0.000 0.195 197 D C 1.859 177.728 176.300 -0.719 0.000 0.989 197 D CA 1.692 55.486 54.000 -0.344 0.000 0.827 197 D CB -0.176 40.450 40.800 -0.290 0.000 0.966 197 D HN 0.587 nan 8.370 nan 0.000 0.456 198 E N 0.400 120.187 120.200 -0.688 0.000 2.208 198 E HA -0.083 4.286 4.350 0.031 0.000 0.193 198 E C 0.821 177.260 176.600 -0.267 0.000 0.988 198 E CA 0.336 56.321 56.400 -0.692 0.000 0.828 198 E CB 0.006 29.592 29.700 -0.191 0.000 0.763 198 E HN 0.242 nan 8.360 nan 0.000 0.478 199 I N 2.494 122.983 120.570 -0.134 0.000 2.441 199 I HA 0.077 4.266 4.170 0.031 0.000 0.287 199 I C -0.264 175.834 176.117 -0.031 0.000 1.049 199 I CA -0.643 60.635 61.300 -0.037 0.000 1.381 199 I CB 1.776 39.788 38.000 0.021 0.000 1.409 199 I HN -0.034 nan 8.210 nan 0.000 0.523 200 V N 9.358 129.277 119.914 0.008 0.000 2.394 200 V HA 0.437 4.576 4.120 0.031 0.000 0.282 200 V C -2.201 173.938 176.094 0.074 0.000 1.031 200 V CA -2.018 60.298 62.300 0.027 0.000 0.881 200 V CB 1.650 33.493 31.823 0.033 0.000 0.982 200 V HN 0.527 nan 8.190 nan 0.000 0.451 201 P HA 0.208 nan 4.420 nan 0.000 0.269 201 P C -1.437 175.943 177.300 0.134 0.000 1.215 201 P CA 0.174 63.334 63.100 0.100 0.000 0.780 201 P CB 0.268 31.998 31.700 0.050 0.000 0.898 202 F N 3.015 122.997 119.950 0.055 0.000 2.518 202 F HA 0.443 4.981 4.527 0.019 0.000 0.323 202 F C -0.859 174.977 175.800 0.059 0.000 1.129 202 F CA -1.048 56.964 58.000 0.019 0.000 0.920 202 F CB 0.939 39.902 39.000 -0.062 0.000 1.160 202 F HN 0.061 nan 8.300 nan 0.000 0.440 203 I N 7.456 127.595 120.570 -0.718 0.000 2.301 203 I HA 0.183 4.372 4.170 0.031 0.000 0.292 203 I C -0.349 175.465 176.117 -0.505 0.000 1.046 203 I CA -0.587 60.444 61.300 -0.448 0.000 1.282 203 I CB 0.876 38.657 38.000 -0.366 0.000 1.409 203 I HN 0.255 nan 8.210 nan 0.000 0.484 204 V N 7.859 127.755 119.914 -0.032 0.000 2.356 204 V HA 0.123 4.262 4.120 0.031 0.000 0.258 204 V C 0.822 176.932 176.094 0.027 0.000 1.065 204 V CA -0.811 61.573 62.300 0.140 0.000 0.935 204 V CB 0.018 32.010 31.823 0.281 0.000 1.061 204 V HN 0.544 nan 8.190 nan 0.000 0.484 205 K N 4.295 124.688 120.400 -0.012 0.000 2.383 205 K HA 0.342 4.681 4.320 0.031 0.000 0.286 205 K C 0.647 177.254 176.600 0.012 0.000 1.051 205 K CA 0.093 56.367 56.287 -0.022 0.000 0.974 205 K CB 1.510 33.987 32.500 -0.037 0.000 0.968 205 K HN 0.777 nan 8.250 nan 0.000 0.475 206 G N 2.053 110.857 108.800 0.007 0.000 2.702 206 G HA2 0.228 4.206 3.960 0.031 0.000 0.254 206 G HA3 0.228 4.206 3.960 0.031 0.000 0.254 206 G C 0.675 175.579 174.900 0.006 0.000 1.380 206 G CA -0.340 44.767 45.100 0.013 0.000 1.042 206 G HN 0.492 nan 8.290 nan 0.000 0.557 207 R N -0.661 119.843 120.500 0.006 0.000 2.125 207 R HA 0.203 4.561 4.340 0.031 0.000 0.195 207 R C 1.011 177.312 176.300 0.001 0.000 1.138 207 R CA 0.389 56.491 56.100 0.003 0.000 1.123 207 R CB -0.406 29.896 30.300 0.004 0.000 1.049 207 R HN 0.395 nan 8.270 nan 0.000 0.503 208 K N 1.402 121.803 120.400 0.001 0.000 2.684 208 K HA 0.361 4.700 4.320 0.031 0.000 0.215 208 K C -0.367 176.233 176.600 -0.000 0.000 1.073 208 K CA 0.286 56.573 56.287 -0.000 0.000 1.197 208 K CB 0.781 33.281 32.500 -0.000 0.000 0.955 208 K HN 0.497 nan 8.250 nan 0.000 0.473 209 G N 1.494 110.293 108.800 -0.001 0.000 2.542 209 G HA2 -0.093 3.886 3.960 0.031 0.000 0.391 209 G HA3 -0.093 3.886 3.960 0.031 0.000 0.391 209 G C -1.720 173.179 174.900 -0.001 0.000 1.551 209 G CA -1.171 43.928 45.100 -0.002 0.000 0.946 209 G HN 0.062 nan 8.290 nan 0.000 0.662 210 D N 0.787 121.182 120.400 -0.008 0.000 2.390 210 D HA 0.476 5.135 4.640 0.031 0.000 0.249 210 D C 0.636 176.933 176.300 -0.004 0.000 1.144 210 D CA 0.534 54.526 54.000 -0.013 0.000 0.880 210 D CB 1.312 42.093 40.800 -0.032 0.000 1.182 210 D HN 0.439 nan 8.370 nan 0.000 0.451 211 I N 1.559 122.136 120.570 0.012 0.000 2.406 211 I HA 0.140 4.329 4.170 0.031 0.000 0.290 211 I C 0.258 176.399 176.117 0.041 0.000 0.999 211 I CA -0.541 60.776 61.300 0.027 0.000 1.124 211 I CB 1.836 39.861 38.000 0.042 0.000 1.289 211 I HN 0.059 nan 8.210 nan 0.000 0.441 212 T N 5.890 120.464 114.554 0.033 0.000 2.749 212 T HA 0.330 4.699 4.350 0.031 0.000 0.295 212 T C -0.110 174.645 174.700 0.093 0.000 0.936 212 T CA -0.331 61.798 62.100 0.047 0.000 1.060 212 T CB 0.744 69.624 68.868 0.020 0.000 0.904 212 T HN 0.183 nan 8.240 nan 0.000 0.500 213 V N 4.821 124.844 119.914 0.182 0.000 2.347 213 V HA 0.379 4.518 4.120 0.031 0.000 0.280 213 V C 0.311 176.522 176.094 0.196 0.000 1.021 213 V CA -0.696 61.720 62.300 0.193 0.000 0.847 213 V CB 1.293 33.285 31.823 0.281 0.000 0.990 213 V HN 1.016 nan 8.190 nan 0.000 0.444 214 D N 2.571 123.041 120.400 0.115 0.000 2.563 214 D HA 0.359 5.017 4.640 0.031 0.000 0.256 214 D C 0.030 176.377 176.300 0.079 0.000 1.400 214 D CA 0.177 54.239 54.000 0.104 0.000 0.800 214 D CB 0.761 41.608 40.800 0.078 0.000 1.145 214 D HN 0.577 nan 8.370 nan 0.000 0.501 215 A N 0.143 123.000 122.820 0.061 0.000 2.365 215 A HA 0.509 4.848 4.320 0.031 0.000 0.318 215 A C -0.737 176.857 177.584 0.017 0.000 1.091 215 A CA -0.753 51.318 52.037 0.055 0.000 0.763 215 A CB 1.087 20.125 19.000 0.063 0.000 1.248 215 A HN 0.003 nan 8.150 nan 0.000 0.442 216 D N 2.250 122.654 120.400 0.005 0.000 2.368 216 D HA 0.046 4.705 4.640 0.031 0.000 0.268 216 D C 1.138 177.446 176.300 0.014 0.000 1.298 216 D CA 0.553 54.534 54.000 -0.032 0.000 0.938 216 D CB 0.799 41.522 40.800 -0.127 0.000 1.101 216 D HN 0.770 nan 8.370 nan 0.000 0.509 217 E N 1.863 122.061 120.200 -0.005 0.000 2.442 217 E HA -0.167 4.202 4.350 0.031 0.000 0.195 217 E C 1.242 177.889 176.600 0.079 0.000 1.030 217 E CA 0.064 56.467 56.400 0.005 0.000 0.869 217 E CB -0.086 29.578 29.700 -0.060 0.000 0.857 217 E HN 0.400 nan 8.360 nan 0.000 0.505 218 Y N 2.024 122.303 120.300 -0.035 0.000 2.314 218 Y HA 0.128 4.697 4.550 0.031 0.000 0.293 218 Y C 0.668 176.581 175.900 0.021 0.000 1.129 218 Y CA -0.325 57.769 58.100 -0.010 0.000 1.201 218 Y CB 0.091 38.544 38.460 -0.011 0.000 0.999 218 Y HN -0.089 nan 8.280 nan 0.000 0.541 219 I N 3.976 124.549 120.570 0.005 0.000 2.742 219 I HA -0.102 4.087 4.170 0.031 0.000 0.287 219 I C 0.152 176.308 176.117 0.066 0.000 1.186 219 I CA 0.607 61.907 61.300 -0.000 0.000 1.417 219 I CB 0.125 38.186 38.000 0.102 0.000 1.377 219 I HN 0.131 nan 8.210 nan 0.000 0.556 220 R N 5.120 125.611 120.500 -0.015 0.000 2.312 220 R HA 0.488 4.847 4.340 0.031 0.000 0.311 220 R C -0.967 175.440 176.300 0.177 0.000 1.004 220 R CA -0.920 55.209 56.100 0.047 0.000 0.902 220 R CB 0.644 30.902 30.300 -0.071 0.000 1.073 220 R HN 0.417 nan 8.270 nan 0.000 0.457 221 H N 1.223 120.263 119.070 -0.050 0.000 2.620 221 H HA 0.285 4.859 4.556 0.030 0.000 0.313 221 H C 1.152 176.462 175.328 -0.030 0.000 1.075 221 H CA 0.090 56.119 56.048 -0.031 0.000 1.397 221 H CB 1.492 31.242 29.762 -0.021 0.000 1.446 221 H HN 1.002 nan 8.280 nan 0.000 0.493 222 G N 2.037 110.867 108.800 0.049 0.000 2.160 222 G HA2 -0.186 3.793 3.960 0.031 0.000 0.244 222 G HA3 -0.186 3.793 3.960 0.031 0.000 0.244 222 G C 0.432 175.337 174.900 0.009 0.000 1.022 222 G CA -0.075 45.038 45.100 0.022 0.000 0.741 222 G HN 0.930 nan 8.290 nan 0.000 0.508 223 A N 0.606 123.425 122.820 -0.001 0.000 2.545 223 A HA 0.587 4.926 4.320 0.031 0.000 0.253 223 A C 1.091 178.669 177.584 -0.011 0.000 1.074 223 A CA 1.394 53.425 52.037 -0.011 0.000 0.760 223 A CB 0.050 19.035 19.000 -0.024 0.000 1.005 223 A HN 1.919 nan 8.150 nan 0.000 0.506 224 T N 0.762 115.312 114.554 -0.006 0.000 2.943 224 T HA 0.437 4.806 4.350 0.031 0.000 0.284 224 T C 0.941 175.642 174.700 0.001 0.000 1.015 224 T CA -0.579 61.519 62.100 -0.003 0.000 1.042 224 T CB 0.988 69.856 68.868 -0.000 0.000 1.055 224 T HN 0.515 nan 8.240 nan 0.000 0.500 225 L N 1.045 122.270 121.223 0.003 0.000 2.046 225 L HA 0.061 4.420 4.340 0.031 0.000 0.208 225 L C 2.122 178.999 176.870 0.012 0.000 1.077 225 L CA 2.061 56.907 54.840 0.010 0.000 0.747 225 L CB -1.037 41.028 42.059 0.011 0.000 0.896 225 L HN 0.959 nan 8.230 nan 0.000 0.432 226 D N -1.411 118.994 120.400 0.008 0.000 2.178 226 D HA -0.190 4.469 4.640 0.031 0.000 0.201 226 D C 2.327 178.632 176.300 0.008 0.000 0.980 226 D CA 1.256 55.262 54.000 0.009 0.000 0.842 226 D CB 0.030 40.833 40.800 0.006 0.000 0.948 226 D HN 0.532 nan 8.370 nan 0.000 0.472 227 S N -0.991 114.712 115.700 0.006 0.000 2.383 227 S HA -0.163 4.326 4.470 0.031 0.000 0.227 227 S C 1.958 176.564 174.600 0.010 0.000 1.026 227 S CA 0.749 58.952 58.200 0.005 0.000 0.981 227 S CB -0.327 62.873 63.200 0.000 0.000 0.818 227 S HN 0.120 nan 8.310 nan 0.000 0.472 228 M N 2.329 121.938 119.600 0.014 0.000 2.099 228 M HA 0.286 4.784 4.480 0.031 0.000 0.262 228 M C 2.429 178.745 176.300 0.027 0.000 1.067 228 M CA 1.463 56.778 55.300 0.025 0.000 1.124 228 M CB -1.136 31.483 32.600 0.032 0.000 1.353 228 M HN 0.485 nan 8.290 nan 0.000 0.410 229 A N -0.875 121.959 122.820 0.023 0.000 2.015 229 A HA -0.152 4.186 4.320 0.031 0.000 0.219 229 A C 2.115 179.709 177.584 0.017 0.000 1.163 229 A CA 1.465 53.515 52.037 0.022 0.000 0.646 229 A CB -0.596 18.415 19.000 0.020 0.000 0.806 229 A HN 0.491 nan 8.150 nan 0.000 0.448 230 K N -0.599 119.809 120.400 0.013 0.000 2.418 230 K HA 0.186 4.525 4.320 0.031 0.000 0.195 230 K C -0.136 176.468 176.600 0.007 0.000 1.035 230 K CA -0.091 56.201 56.287 0.009 0.000 1.003 230 K CB -0.165 32.339 32.500 0.006 0.000 0.793 230 K HN 0.452 nan 8.250 nan 0.000 0.494 231 L N 1.419 122.647 121.223 0.009 0.000 2.452 231 L HA 0.152 4.510 4.340 0.031 0.000 0.267 231 L C 0.321 177.191 176.870 0.000 0.000 1.188 231 L CA -0.381 54.461 54.840 0.004 0.000 0.821 231 L CB 0.382 42.447 42.059 0.009 0.000 1.102 231 L HN -0.078 nan 8.230 nan 0.000 0.470 232 R N 1.917 122.409 120.500 -0.014 0.000 2.349 232 R HA 0.323 4.681 4.340 0.031 0.000 0.299 232 R C -2.279 174.000 176.300 -0.035 0.000 1.027 232 R CA -1.555 54.532 56.100 -0.021 0.000 0.958 232 R CB 0.532 30.814 30.300 -0.030 0.000 1.047 232 R HN 0.327 nan 8.270 nan 0.000 0.468 233 P HA -0.087 nan 4.420 nan 0.000 0.264 233 P C -0.476 176.755 177.300 -0.116 0.000 1.179 233 P CA 0.423 63.509 63.100 -0.024 0.000 0.763 233 P CB 0.867 32.573 31.700 0.010 0.000 0.806 234 A N 1.594 124.258 122.820 -0.259 0.000 2.197 234 A HA 0.181 4.519 4.320 0.031 0.000 0.210 234 A C 0.915 178.003 177.584 -0.826 0.000 1.180 234 A CA 0.600 52.261 52.037 -0.627 0.000 0.846 234 A CB -0.501 17.946 19.000 -0.922 0.000 0.884 234 A HN 0.493 nan 8.150 nan 0.000 0.487 235 F N -1.182 118.744 119.950 -0.040 0.000 2.819 235 F HA 0.322 4.867 4.527 0.031 0.000 0.325 235 F C 0.040 175.816 175.800 -0.041 0.000 1.041 235 F CA -0.538 57.433 58.000 -0.048 0.000 1.184 235 F CB 0.827 39.788 39.000 -0.065 0.000 1.019 235 F HN 0.020 nan 8.300 nan 0.000 0.590 236 D N 0.306 120.779 120.400 0.121 0.000 2.575 236 D HA 0.222 4.880 4.640 0.031 0.000 0.250 236 D C 0.553 176.869 176.300 0.026 0.000 1.279 236 D CA -0.098 53.939 54.000 0.062 0.000 0.925 236 D CB 1.579 42.411 40.800 0.053 0.000 1.261 236 D HN -0.253 nan 8.370 nan 0.000 0.567 237 K N 1.237 121.644 120.400 0.013 0.000 2.281 237 K HA -0.117 4.221 4.320 0.031 0.000 0.203 237 K C 1.217 177.820 176.600 0.004 0.000 1.046 237 K CA 0.980 57.268 56.287 0.001 0.000 0.938 237 K CB 0.082 32.582 32.500 0.000 0.000 0.737 237 K HN 0.602 nan 8.250 nan 0.000 0.458 238 E N -0.931 119.274 120.200 0.008 0.000 2.736 238 E HA 0.201 4.570 4.350 0.031 0.000 0.208 238 E C 0.586 177.193 176.600 0.012 0.000 0.996 238 E CA -0.332 56.073 56.400 0.008 0.000 1.104 238 E CB 0.278 29.981 29.700 0.005 0.000 1.111 238 E HN 0.081 nan 8.360 nan 0.000 0.455 239 G N 0.207 109.020 108.800 0.021 0.000 2.582 239 G HA2 0.160 4.139 3.960 0.031 0.000 0.232 239 G HA3 0.160 4.139 3.960 0.031 0.000 0.232 239 G C 0.385 175.306 174.900 0.036 0.000 1.458 239 G CA 0.453 45.570 45.100 0.028 0.000 1.062 239 G HN 0.137 nan 8.290 nan 0.000 0.566 240 T N -2.001 112.584 114.554 0.052 0.000 3.073 240 T HA 0.226 4.595 4.350 0.031 0.000 0.264 240 T C 0.043 174.795 174.700 0.087 0.000 0.893 240 T CA -0.085 62.048 62.100 0.055 0.000 0.863 240 T CB 0.210 69.101 68.868 0.039 0.000 1.247 240 T HN 0.169 nan 8.240 nan 0.000 0.546 241 V N 3.693 123.684 119.914 0.128 0.000 2.465 241 V HA 0.631 4.770 4.120 0.031 0.000 0.279 241 V C 0.575 176.817 176.094 0.246 0.000 1.045 241 V CA -0.270 62.158 62.300 0.213 0.000 0.938 241 V CB 1.183 33.137 31.823 0.218 0.000 0.986 241 V HN 0.618 nan 8.190 nan 0.000 0.467 242 T N 1.456 116.142 114.554 0.221 0.000 2.864 242 T HA 0.677 5.045 4.350 0.031 0.000 0.289 242 T C 0.998 175.785 174.700 0.145 0.000 1.082 242 T CA -0.031 62.136 62.100 0.113 0.000 1.009 242 T CB 1.947 70.858 68.868 0.071 0.000 1.234 242 T HN 0.624 nan 8.240 nan 0.000 0.526 243 A N 0.161 123.012 122.820 0.052 0.000 1.972 243 A HA 0.232 4.571 4.320 0.031 0.000 0.219 243 A C 2.236 179.885 177.584 0.109 0.000 1.169 243 A CA 1.830 53.913 52.037 0.078 0.000 0.635 243 A CB -1.503 17.514 19.000 0.029 0.000 0.810 243 A HN 1.139 nan 8.150 nan 0.000 0.446 244 G N 0.450 109.302 108.800 0.087 0.000 2.453 244 G HA2 -0.119 3.860 3.960 0.031 0.000 0.215 244 G HA3 -0.119 3.860 3.960 0.031 0.000 0.215 244 G C 0.971 175.933 174.900 0.102 0.000 1.147 244 G CA 0.916 46.061 45.100 0.075 0.000 0.802 244 G HN 0.768 nan 8.290 nan 0.000 0.535 245 N N 0.101 118.884 118.700 0.138 0.000 2.251 245 N HA 0.483 5.242 4.740 0.031 0.000 0.217 245 N C 0.247 175.878 175.510 0.202 0.000 1.124 245 N CA 0.185 53.337 53.050 0.170 0.000 0.843 245 N CB 0.564 39.152 38.487 0.169 0.000 1.024 245 N HN 0.264 nan 8.380 nan 0.000 0.501 246 A N -0.715 122.217 122.820 0.186 0.000 2.337 246 A HA 0.691 5.030 4.320 0.031 0.000 0.331 246 A C 0.219 177.808 177.584 0.008 0.000 1.137 246 A CA -0.697 51.398 52.037 0.096 0.000 0.807 246 A CB 1.134 20.286 19.000 0.253 0.000 1.250 246 A HN 0.198 nan 8.150 nan 0.000 0.468 247 S N -0.458 115.135 115.700 -0.178 0.000 2.598 247 S HA 0.502 4.990 4.470 0.031 0.000 0.256 247 S C 0.757 175.361 174.600 0.007 0.000 1.350 247 S CA 0.367 58.535 58.200 -0.054 0.000 0.984 247 S CB 0.379 63.496 63.200 -0.139 0.000 0.930 247 S HN 1.333 nan 8.310 nan 0.000 0.577 248 G N 0.054 108.833 108.800 -0.036 0.000 2.887 248 G HA2 0.621 4.600 3.960 0.031 0.000 0.277 248 G HA3 0.621 4.600 3.960 0.031 0.000 0.277 248 G C -1.407 173.334 174.900 -0.265 0.000 1.346 248 G CA -0.897 44.091 45.100 -0.186 0.000 1.058 248 G HN 0.704 nan 8.290 nan 0.000 0.535 249 L N 0.488 121.497 121.223 -0.358 0.000 2.282 249 L HA 0.517 4.876 4.340 0.031 0.000 0.288 249 L C -0.538 176.156 176.870 -0.293 0.000 1.033 249 L CA -0.638 53.958 54.840 -0.406 0.000 0.807 249 L CB 1.491 43.045 42.059 -0.840 0.000 1.209 249 L HN 0.490 nan 8.230 nan 0.000 0.423 250 N N 0.915 119.508 118.700 -0.178 0.000 2.708 250 N HA 0.496 5.255 4.740 0.031 0.000 0.257 250 N C -1.924 173.577 175.510 -0.014 0.000 1.373 250 N CA -0.930 52.059 53.050 -0.102 0.000 0.843 250 N CB 1.941 40.312 38.487 -0.192 0.000 1.503 250 N HN 0.411 nan 8.380 nan 0.000 0.504 251 D N -0.224 120.200 120.400 0.041 0.000 2.505 251 D HA 0.725 5.384 4.640 0.031 0.000 0.249 251 D C -0.324 176.053 176.300 0.129 0.000 1.082 251 D CA -0.263 53.795 54.000 0.097 0.000 0.839 251 D CB 1.859 42.790 40.800 0.219 0.000 1.317 251 D HN 0.643 nan 8.370 nan 0.000 0.497 252 G N -0.466 108.340 108.800 0.009 0.000 2.451 252 G HA2 0.675 4.653 3.960 0.031 0.000 0.292 252 G HA3 0.675 4.653 3.960 0.031 0.000 0.292 252 G C -1.899 172.928 174.900 -0.122 0.000 1.427 252 G CA -0.430 44.643 45.100 -0.045 0.000 0.792 252 G HN 0.579 nan 8.290 nan 0.000 0.498 253 A N -1.250 121.490 122.820 -0.134 0.000 2.515 253 A HA 1.140 5.479 4.320 0.031 0.000 0.296 253 A C -0.327 177.218 177.584 -0.065 0.000 1.094 253 A CA 0.089 52.058 52.037 -0.113 0.000 0.718 253 A CB 1.719 20.628 19.000 -0.152 0.000 1.307 253 A HN 2.619 nan 8.150 nan 0.000 0.408 254 A N -0.521 122.270 122.820 -0.048 0.000 2.594 254 A HA 0.962 5.301 4.320 0.031 0.000 0.296 254 A C -0.616 176.957 177.584 -0.018 0.000 1.056 254 A CA 0.217 52.244 52.037 -0.016 0.000 0.693 254 A CB 0.682 19.683 19.000 0.003 0.000 1.278 254 A HN 2.724 nan 8.150 nan 0.000 0.408 255 A N -0.099 122.723 122.820 0.003 0.000 2.599 255 A HA 1.061 5.400 4.320 0.031 0.000 0.290 255 A C -0.607 176.985 177.584 0.013 0.000 1.101 255 A CA -0.038 51.992 52.037 -0.010 0.000 0.674 255 A CB 0.916 19.901 19.000 -0.026 0.000 1.277 255 A HN 2.668 nan 8.150 nan 0.000 0.419 256 A N 0.142 122.957 122.820 -0.009 0.000 2.393 256 A HA 0.703 5.041 4.320 0.031 0.000 0.306 256 A C -1.089 176.485 177.584 -0.015 0.000 1.050 256 A CA -0.364 51.670 52.037 -0.004 0.000 0.724 256 A CB 1.131 20.120 19.000 -0.019 0.000 1.248 256 A HN 1.572 nan 8.150 nan 0.000 0.424 257 L N 3.607 124.828 121.223 -0.004 0.000 2.275 257 L HA 0.543 4.901 4.340 0.031 0.000 0.288 257 L C -1.380 175.482 176.870 -0.013 0.000 1.046 257 L CA -0.783 54.052 54.840 -0.009 0.000 0.805 257 L CB 0.669 42.730 42.059 0.003 0.000 1.193 257 L HN 0.538 nan 8.230 nan 0.000 0.426 258 L N 6.498 127.710 121.223 -0.019 0.000 2.334 258 L HA 0.669 5.028 4.340 0.031 0.000 0.273 258 L C 0.038 176.902 176.870 -0.010 0.000 1.013 258 L CA -0.409 54.420 54.840 -0.018 0.000 0.816 258 L CB 1.529 43.571 42.059 -0.028 0.000 1.278 258 L HN 0.819 nan 8.230 nan 0.000 0.431 259 M N 0.128 119.724 119.600 -0.006 0.000 2.949 259 M HA 0.454 4.953 4.480 0.031 0.000 0.270 259 M C -0.568 175.733 176.300 0.002 0.000 1.221 259 M CA -0.714 54.586 55.300 -0.000 0.000 0.818 259 M CB 2.091 34.692 32.600 0.002 0.000 1.635 259 M HN 0.465 nan 8.290 nan 0.000 0.492 260 S N -0.064 115.639 115.700 0.005 0.000 2.579 260 S HA 0.091 4.580 4.470 0.031 0.000 0.275 260 S C 0.695 175.300 174.600 0.008 0.000 1.345 260 S CA 0.546 58.751 58.200 0.008 0.000 1.031 260 S CB 1.124 64.330 63.200 0.010 0.000 0.892 260 S HN 0.945 nan 8.310 nan 0.000 0.529 261 E N 2.198 122.404 120.200 0.010 0.000 2.118 261 E HA -0.183 4.185 4.350 0.031 0.000 0.195 261 E C 2.114 178.720 176.600 0.011 0.000 0.992 261 E CA 1.256 57.663 56.400 0.011 0.000 0.804 261 E CB -0.590 29.119 29.700 0.014 0.000 0.741 261 E HN 0.893 nan 8.360 nan 0.000 0.458 262 A N 0.948 123.774 122.820 0.011 0.000 1.933 262 A HA -0.249 4.090 4.320 0.031 0.000 0.218 262 A C 2.001 179.590 177.584 0.009 0.000 1.175 262 A CA 1.822 53.865 52.037 0.010 0.000 0.628 262 A CB -0.546 18.460 19.000 0.010 0.000 0.814 262 A HN 0.436 nan 8.150 nan 0.000 0.444 263 E N 0.020 120.226 120.200 0.009 0.000 2.046 263 E HA -0.011 4.358 4.350 0.031 0.000 0.190 263 E C 2.045 178.650 176.600 0.008 0.000 0.982 263 E CA 1.306 57.711 56.400 0.008 0.000 0.800 263 E CB -0.403 29.302 29.700 0.008 0.000 0.756 263 E HN 0.448 nan 8.360 nan 0.000 0.449 264 A N 0.426 123.250 122.820 0.007 0.000 1.917 264 A HA -0.267 4.072 4.320 0.031 0.000 0.219 264 A C 2.435 180.023 177.584 0.008 0.000 1.182 264 A CA 2.185 54.227 52.037 0.007 0.000 0.633 264 A CB -1.212 17.791 19.000 0.006 0.000 0.819 264 A HN 0.374 nan 8.150 nan 0.000 0.448 265 S N -0.786 114.919 115.700 0.008 0.000 2.348 265 S HA -0.200 4.288 4.470 0.031 0.000 0.221 265 S C 2.190 176.795 174.600 0.008 0.000 1.033 265 S CA 1.356 59.561 58.200 0.008 0.000 1.010 265 S CB -0.391 62.815 63.200 0.009 0.000 0.891 265 S HN 0.611 nan 8.310 nan 0.000 0.442 266 R N 0.469 120.974 120.500 0.008 0.000 2.134 266 R HA -0.112 4.246 4.340 0.031 0.000 0.248 266 R C 2.502 178.806 176.300 0.008 0.000 1.143 266 R CA 1.893 57.997 56.100 0.008 0.000 0.957 266 R CB -0.404 29.900 30.300 0.008 0.000 0.867 266 R HN 0.444 nan 8.270 nan 0.000 0.441 267 R N -0.679 119.826 120.500 0.008 0.000 2.276 267 R HA 0.019 4.378 4.340 0.031 0.000 0.203 267 R C 1.170 177.475 176.300 0.009 0.000 1.017 267 R CA 0.583 56.688 56.100 0.008 0.000 1.010 267 R CB 0.222 30.527 30.300 0.008 0.000 0.900 267 R HN 0.489 nan 8.270 nan 0.000 0.469 268 G N 1.541 110.346 108.800 0.009 0.000 2.160 268 G HA2 -0.280 3.699 3.960 0.031 0.000 0.251 268 G HA3 -0.280 3.699 3.960 0.031 0.000 0.251 268 G C 0.174 175.080 174.900 0.010 0.000 1.008 268 G CA -0.093 45.012 45.100 0.009 0.000 0.724 268 G HN 0.246 nan 8.290 nan 0.000 0.514 269 I N 0.302 120.877 120.570 0.009 0.000 2.496 269 I HA 0.235 4.424 4.170 0.031 0.000 0.285 269 I C 0.771 176.892 176.117 0.007 0.000 1.080 269 I CA -0.366 60.940 61.300 0.009 0.000 1.404 269 I CB 1.285 39.290 38.000 0.009 0.000 1.403 269 I HN 0.091 nan 8.210 nan 0.000 0.539 270 Q N 9.201 129.005 119.800 0.007 0.000 2.456 270 Q HA 0.362 4.721 4.340 0.031 0.000 0.234 270 Q C -2.458 173.539 176.000 -0.005 0.000 1.061 270 Q CA -1.990 53.815 55.803 0.003 0.000 0.896 270 Q CB 0.521 29.262 28.738 0.006 0.000 1.233 270 Q HN 0.234 nan 8.270 nan 0.000 0.506 271 P HA 0.037 nan 4.420 nan 0.000 0.274 271 P C 0.160 177.433 177.300 -0.045 0.000 1.231 271 P CA -0.552 62.534 63.100 -0.022 0.000 0.790 271 P CB 0.801 32.493 31.700 -0.013 0.000 0.951 272 L N 0.480 121.654 121.223 -0.082 0.000 2.353 272 L HA 0.175 4.533 4.340 0.031 0.000 0.220 272 L C 1.267 178.082 176.870 -0.091 0.000 1.133 272 L CA 1.329 56.086 54.840 -0.139 0.000 0.798 272 L CB -1.651 40.258 42.059 -0.251 0.000 0.922 272 L HN 0.721 nan 8.230 nan 0.000 0.445 273 G N -1.343 107.428 108.800 -0.048 0.000 2.377 273 G HA2 0.290 4.269 3.960 0.031 0.000 0.297 273 G HA3 0.290 4.269 3.960 0.031 0.000 0.297 273 G C -1.292 173.612 174.900 0.008 0.000 1.547 273 G CA -0.952 44.142 45.100 -0.011 0.000 0.833 273 G HN -0.041 nan 8.290 nan 0.000 0.583 274 R N 0.675 121.195 120.500 0.034 0.000 2.346 274 R HA 0.605 4.964 4.340 0.031 0.000 0.311 274 R C -0.158 176.168 176.300 0.042 0.000 0.983 274 R CA -0.855 55.267 56.100 0.036 0.000 0.880 274 R CB 0.782 31.110 30.300 0.047 0.000 1.100 274 R HN 0.418 nan 8.270 nan 0.000 0.453 275 I N 6.541 127.126 120.570 0.026 0.000 2.406 275 I HA -0.035 4.154 4.170 0.031 0.000 0.293 275 I C 1.574 177.694 176.117 0.005 0.000 1.101 275 I CA -0.174 61.141 61.300 0.025 0.000 1.334 275 I CB 1.279 39.295 38.000 0.025 0.000 1.421 275 I HN 0.620 nan 8.210 nan 0.000 0.513 276 V N 2.893 122.776 119.914 -0.051 0.000 2.878 276 V HA 0.166 4.305 4.120 0.031 0.000 0.250 276 V C 0.717 176.711 176.094 -0.168 0.000 1.075 276 V CA 1.085 63.295 62.300 -0.149 0.000 1.096 276 V CB -0.045 31.591 31.823 -0.311 0.000 0.724 276 V HN 0.783 nan 8.190 nan 0.000 0.467 277 S N -0.705 114.925 115.700 -0.116 0.000 2.597 277 S HA 0.579 5.067 4.470 0.031 0.000 0.274 277 S C -1.414 173.245 174.600 0.098 0.000 1.132 277 S CA -0.326 57.834 58.200 -0.066 0.000 0.835 277 S CB 1.301 64.368 63.200 -0.222 0.000 1.092 277 S HN 1.372 nan 8.310 nan 0.000 0.457 278 W N 0.798 122.059 121.300 -0.066 0.000 3.062 278 W HA 0.869 5.551 4.660 0.037 0.000 0.336 278 W C -1.629 174.880 176.519 -0.018 0.000 1.224 278 W CA -0.863 56.465 57.345 -0.029 0.000 1.159 278 W CB 1.074 30.526 29.460 -0.013 0.000 1.454 278 W HN 1.522 nan 8.180 nan 0.000 0.569 279 A N 1.295 123.922 122.820 -0.322 0.000 2.604 279 A HA 0.659 4.998 4.320 0.031 0.000 0.295 279 A C -1.626 175.870 177.584 -0.147 0.000 1.067 279 A CA -0.442 51.251 52.037 -0.573 0.000 0.683 279 A CB 1.671 20.491 19.000 -0.300 0.000 1.281 279 A HN 0.776 nan 8.150 nan 0.000 0.407 280 T N 0.516 114.964 114.554 -0.176 0.000 2.971 280 T HA 0.649 5.018 4.350 0.031 0.000 0.304 280 T C -1.512 173.190 174.700 0.004 0.000 1.038 280 T CA -0.252 61.897 62.100 0.082 0.000 1.007 280 T CB 1.058 70.103 68.868 0.296 0.000 1.055 280 T HN 1.209 nan 8.240 nan 0.000 0.451 281 V N 2.920 122.850 119.914 0.028 0.000 3.007 281 V HA 0.860 4.999 4.120 0.031 0.000 0.311 281 V C 0.774 176.888 176.094 0.032 0.000 1.120 281 V CA -0.829 61.477 62.300 0.011 0.000 0.980 281 V CB 2.278 34.097 31.823 -0.007 0.000 1.033 281 V HN 1.058 nan 8.190 nan 0.000 0.429 282 G N 0.689 109.503 108.800 0.023 0.000 2.437 282 G HA2 0.729 4.708 3.960 0.031 0.000 0.319 282 G HA3 0.729 4.708 3.960 0.031 0.000 0.319 282 G C -0.560 174.353 174.900 0.021 0.000 1.158 282 G CA -0.105 45.011 45.100 0.026 0.000 0.899 282 G HN 1.179 nan 8.290 nan 0.000 0.502 283 V N -1.857 118.073 119.914 0.026 0.000 3.105 283 V HA 0.623 4.762 4.120 0.031 0.000 0.311 283 V C -0.647 175.462 176.094 0.024 0.000 1.287 283 V CA -1.236 61.080 62.300 0.027 0.000 1.066 283 V CB 1.805 33.653 31.823 0.042 0.000 1.105 283 V HN 0.588 nan 8.190 nan 0.000 0.462 284 D N 1.300 121.718 120.400 0.031 0.000 2.371 284 D HA 0.291 4.950 4.640 0.031 0.000 0.256 284 D C -1.703 174.637 176.300 0.067 0.000 1.193 284 D CA -1.396 52.627 54.000 0.038 0.000 0.881 284 D CB 1.937 42.761 40.800 0.041 0.000 1.143 284 D HN 0.355 nan 8.370 nan 0.000 0.473 285 P HA -0.170 nan 4.420 nan 0.000 0.217 285 P C 1.109 178.527 177.300 0.198 0.000 1.151 285 P CA 1.349 64.543 63.100 0.158 0.000 0.849 285 P CB 0.265 32.082 31.700 0.195 0.000 0.787 286 K N -0.496 120.013 120.400 0.182 0.000 2.211 286 K HA -0.056 4.282 4.320 0.031 0.000 0.204 286 K C 0.886 177.501 176.600 0.026 0.000 1.047 286 K CA 1.381 57.725 56.287 0.094 0.000 0.935 286 K CB -0.222 32.265 32.500 -0.023 0.000 0.728 286 K HN 0.157 nan 8.250 nan 0.000 0.452 287 V N -0.617 119.322 119.914 0.041 0.000 2.699 287 V HA 0.123 4.262 4.120 0.031 0.000 0.311 287 V C 0.845 176.967 176.094 0.047 0.000 1.160 287 V CA -0.541 61.776 62.300 0.029 0.000 1.313 287 V CB 0.138 31.994 31.823 0.055 0.000 1.553 287 V HN 0.124 nan 8.190 nan 0.000 0.630 288 M N 0.943 120.578 119.600 0.057 0.000 2.202 288 M HA 0.155 4.654 4.480 0.031 0.000 0.262 288 M C 1.859 178.195 176.300 0.060 0.000 1.063 288 M CA 2.577 57.921 55.300 0.073 0.000 1.097 288 M CB -1.438 31.222 32.600 0.100 0.000 1.382 288 M HN 0.343 nan 8.290 nan 0.000 0.413 289 G N 0.139 108.964 108.800 0.042 0.000 2.499 289 G HA2 -0.227 3.751 3.960 0.031 0.000 0.221 289 G HA3 -0.227 3.751 3.960 0.031 0.000 0.221 289 G C 1.583 176.484 174.900 0.003 0.000 1.109 289 G CA 1.479 46.600 45.100 0.035 0.000 0.749 289 G HN 0.739 nan 8.290 nan 0.000 0.568 290 T N -1.919 112.643 114.554 0.013 0.000 3.113 290 T HA 0.241 4.610 4.350 0.031 0.000 0.256 290 T C 2.361 177.075 174.700 0.023 0.000 1.131 290 T CA 1.028 63.134 62.100 0.010 0.000 1.074 290 T CB -0.089 68.827 68.868 0.081 0.000 0.944 290 T HN 0.273 nan 8.240 nan 0.000 0.516 291 G N 3.196 112.020 108.800 0.039 0.000 2.830 291 G HA2 -0.288 3.691 3.960 0.031 0.000 0.230 291 G HA3 -0.288 3.691 3.960 0.031 0.000 0.230 291 G C -0.514 174.414 174.900 0.046 0.000 1.172 291 G CA 1.378 46.508 45.100 0.049 0.000 0.764 291 G HN 0.484 nan 8.290 nan 0.000 0.640 292 P HA -0.044 nan 4.420 nan 0.000 0.220 292 P C 1.839 179.155 177.300 0.025 0.000 1.144 292 P CA 0.760 63.900 63.100 0.067 0.000 0.800 292 P CB -0.078 31.680 31.700 0.096 0.000 0.772 293 I N 0.966 121.525 120.570 -0.017 0.000 2.060 293 I HA -0.155 4.033 4.170 0.031 0.000 0.233 293 I C -0.309 175.790 176.117 -0.030 0.000 1.054 293 I CA 1.981 63.248 61.300 -0.054 0.000 1.318 293 I CB -2.058 35.920 38.000 -0.037 0.000 1.054 293 I HN 0.030 nan 8.210 nan 0.000 0.395 294 P HA -0.158 nan 4.420 nan 0.000 0.218 294 P C 1.249 178.544 177.300 -0.007 0.000 1.149 294 P CA 1.986 65.081 63.100 -0.008 0.000 0.817 294 P CB -0.010 31.689 31.700 -0.000 0.000 0.785 295 A N 0.206 123.033 122.820 0.012 0.000 1.897 295 A HA -0.081 4.257 4.320 0.031 0.000 0.215 295 A C 2.487 180.090 177.584 0.033 0.000 1.181 295 A CA 1.803 53.852 52.037 0.019 0.000 0.620 295 A CB -1.347 17.686 19.000 0.055 0.000 0.821 295 A HN 0.163 nan 8.150 nan 0.000 0.443 296 S N -0.268 115.468 115.700 0.059 0.000 2.368 296 S HA -0.138 4.351 4.470 0.031 0.000 0.224 296 S C 2.067 176.703 174.600 0.060 0.000 1.029 296 S CA 1.302 59.564 58.200 0.103 0.000 0.988 296 S CB -0.317 62.981 63.200 0.163 0.000 0.838 296 S HN 0.593 nan 8.310 nan 0.000 0.462 297 R N 1.235 121.738 120.500 0.005 0.000 2.083 297 R HA -0.097 4.262 4.340 0.031 0.000 0.237 297 R C 2.373 178.667 176.300 -0.010 0.000 1.137 297 R CA 1.396 57.494 56.100 -0.004 0.000 0.951 297 R CB -0.291 29.994 30.300 -0.025 0.000 0.851 297 R HN 0.102 nan 8.270 nan 0.000 0.434 298 K N 1.166 121.547 120.400 -0.032 0.000 2.057 298 K HA -0.045 4.294 4.320 0.031 0.000 0.207 298 K C 1.861 178.405 176.600 -0.094 0.000 1.049 298 K CA 1.862 58.106 56.287 -0.071 0.000 0.931 298 K CB -0.574 31.867 32.500 -0.098 0.000 0.714 298 K HN 0.162 nan 8.250 nan 0.000 0.440 299 A N 0.835 123.611 122.820 -0.073 0.000 1.908 299 A HA -0.114 4.224 4.320 0.031 0.000 0.218 299 A C 2.391 179.928 177.584 -0.078 0.000 1.181 299 A CA 1.689 53.677 52.037 -0.082 0.000 0.627 299 A CB -0.635 18.360 19.000 -0.007 0.000 0.818 299 A HN 0.322 nan 8.150 nan 0.000 0.445 300 L N -1.107 120.122 121.223 0.009 0.000 2.072 300 L HA -0.149 4.209 4.340 0.031 0.000 0.205 300 L C 2.666 179.540 176.870 0.007 0.000 1.079 300 L CA 1.601 56.480 54.840 0.066 0.000 0.752 300 L CB -0.498 41.669 42.059 0.179 0.000 0.906 300 L HN 0.583 nan 8.230 nan 0.000 0.436 301 E N 0.669 120.862 120.200 -0.011 0.000 2.058 301 E HA -0.256 4.112 4.350 0.031 0.000 0.194 301 E C 2.342 178.900 176.600 -0.070 0.000 0.997 301 E CA 1.245 57.631 56.400 -0.023 0.000 0.801 301 E CB 0.072 29.753 29.700 -0.032 0.000 0.746 301 E HN 0.345 nan 8.360 nan 0.000 0.450 302 R N -0.221 120.211 120.500 -0.114 0.000 2.117 302 R HA -0.152 4.207 4.340 0.031 0.000 0.243 302 R C 2.309 178.490 176.300 -0.197 0.000 1.143 302 R CA 1.253 57.261 56.100 -0.152 0.000 0.968 302 R CB -0.254 29.930 30.300 -0.193 0.000 0.863 302 R HN 0.188 nan 8.270 nan 0.000 0.444 303 A N -0.373 122.267 122.820 -0.299 0.000 2.016 303 A HA 0.141 4.480 4.320 0.031 0.000 0.217 303 A C 1.464 178.813 177.584 -0.392 0.000 1.162 303 A CA 1.070 52.780 52.037 -0.545 0.000 0.662 303 A CB -0.045 18.267 19.000 -1.146 0.000 0.812 303 A HN 0.461 nan 8.150 nan 0.000 0.450 304 G N -3.203 105.513 108.800 -0.141 0.000 2.140 304 G HA2 -0.182 3.797 3.960 0.031 0.000 0.211 304 G HA3 -0.182 3.797 3.960 0.031 0.000 0.211 304 G C -0.443 174.612 174.900 0.259 0.000 1.013 304 G CA 0.018 45.146 45.100 0.047 0.000 0.705 304 G HN 0.325 nan 8.290 nan 0.000 0.508 305 W N 0.653 121.966 121.300 0.023 0.000 2.627 305 W HA 0.695 5.372 4.660 0.028 0.000 0.339 305 W C 0.569 177.108 176.519 0.034 0.000 1.058 305 W CA -1.763 55.601 57.345 0.031 0.000 1.223 305 W CB 1.035 30.520 29.460 0.043 0.000 1.389 305 W HN 0.035 nan 8.180 nan 0.000 0.541 306 K N 2.085 122.626 120.400 0.235 0.000 2.126 306 K HA 0.263 4.602 4.320 0.031 0.000 0.257 306 K C 1.337 178.034 176.600 0.161 0.000 1.007 306 K CA -0.599 55.776 56.287 0.148 0.000 0.928 306 K CB 1.304 33.855 32.500 0.085 0.000 1.013 306 K HN 0.322 nan 8.250 nan 0.000 0.473 307 I N 1.250 121.904 120.570 0.140 0.000 2.151 307 I HA -0.290 3.899 4.170 0.031 0.000 0.243 307 I C 2.197 178.411 176.117 0.161 0.000 1.080 307 I CA 1.833 63.240 61.300 0.178 0.000 1.339 307 I CB -0.528 37.545 38.000 0.122 0.000 1.039 307 I HN 0.946 nan 8.210 nan 0.000 0.409 308 G N 0.106 108.965 108.800 0.098 0.000 2.501 308 G HA2 -0.233 3.746 3.960 0.031 0.000 0.220 308 G HA3 -0.233 3.746 3.960 0.031 0.000 0.220 308 G C 1.134 176.033 174.900 -0.002 0.000 1.114 308 G CA 0.831 45.965 45.100 0.057 0.000 0.757 308 G HN 0.345 nan 8.290 nan 0.000 0.559 309 D N 0.113 120.491 120.400 -0.037 0.000 2.269 309 D HA 0.016 4.674 4.640 0.031 0.000 0.208 309 D C 1.340 177.492 176.300 -0.248 0.000 0.963 309 D CA 0.113 54.002 54.000 -0.184 0.000 0.864 309 D CB 0.035 40.639 40.800 -0.326 0.000 0.936 309 D HN 0.257 nan 8.370 nan 0.000 0.505 310 L N 1.565 122.713 121.223 -0.124 0.000 2.453 310 L HA 0.028 4.387 4.340 0.031 0.000 0.272 310 L C 1.227 178.032 176.870 -0.109 0.000 1.182 310 L CA -0.034 54.736 54.840 -0.118 0.000 0.858 310 L CB 0.798 42.871 42.059 0.022 0.000 1.120 310 L HN -0.181 nan 8.230 nan 0.000 0.474 311 D N 2.085 122.406 120.400 -0.132 0.000 2.338 311 D HA 0.177 4.836 4.640 0.031 0.000 0.208 311 D C -0.049 176.195 176.300 -0.093 0.000 0.997 311 D CA 0.695 54.633 54.000 -0.103 0.000 0.880 311 D CB 0.848 41.585 40.800 -0.106 0.000 0.980 311 D HN 0.138 nan 8.370 nan 0.000 0.509 312 L N 0.219 121.383 121.223 -0.098 0.000 2.424 312 L HA 0.443 4.801 4.340 0.031 0.000 0.258 312 L C -1.584 175.197 176.870 -0.149 0.000 0.995 312 L CA -0.830 53.944 54.840 -0.109 0.000 0.821 312 L CB 2.687 44.705 42.059 -0.069 0.000 1.383 312 L HN -0.336 nan 8.230 nan 0.000 0.410 313 V N 2.648 122.432 119.914 -0.218 0.000 2.777 313 V HA 0.528 4.667 4.120 0.031 0.000 0.306 313 V C -1.167 174.794 176.094 -0.221 0.000 1.112 313 V CA -0.713 61.396 62.300 -0.318 0.000 0.917 313 V CB 2.121 33.501 31.823 -0.740 0.000 1.018 313 V HN 0.642 nan 8.190 nan 0.000 0.426 314 E N 3.229 123.351 120.200 -0.130 0.000 2.114 314 E HA 0.649 5.018 4.350 0.031 0.000 0.266 314 E C -0.404 176.180 176.600 -0.028 0.000 0.896 314 E CA -0.318 56.049 56.400 -0.054 0.000 0.750 314 E CB 2.107 31.811 29.700 0.007 0.000 1.121 314 E HN 0.781 nan 8.360 nan 0.000 0.413 315 A N 4.135 126.951 122.820 -0.007 0.000 2.267 315 A HA 0.291 4.630 4.320 0.031 0.000 0.315 315 A C 0.167 177.801 177.584 0.084 0.000 1.297 315 A CA -0.768 51.317 52.037 0.080 0.000 0.865 315 A CB 0.211 19.324 19.000 0.188 0.000 1.165 315 A HN 0.482 nan 8.150 nan 0.000 0.513 316 N N 2.024 120.763 118.700 0.064 0.000 2.412 316 N HA 0.021 4.780 4.740 0.031 0.000 0.258 316 N C -0.212 175.303 175.510 0.008 0.000 1.236 316 N CA 0.637 53.702 53.050 0.026 0.000 0.882 316 N CB 0.389 38.874 38.487 -0.004 0.000 1.066 316 N HN 0.627 nan 8.380 nan 0.000 0.465 317 E N 2.737 122.941 120.200 0.007 0.000 2.026 317 E HA 0.256 4.624 4.350 0.031 0.000 0.253 317 E C 0.428 176.938 176.600 -0.150 0.000 1.056 317 E CA -0.514 55.900 56.400 0.022 0.000 0.927 317 E CB 0.482 30.290 29.700 0.180 0.000 1.172 317 E HN 0.640 nan 8.360 nan 0.000 0.445 318 A N 3.040 125.705 122.820 -0.258 0.000 1.858 318 A HA -0.056 4.283 4.320 0.031 0.000 0.216 318 A C 0.326 177.434 177.584 -0.793 0.000 1.190 318 A CA 1.114 52.823 52.037 -0.546 0.000 0.617 318 A CB -0.035 18.757 19.000 -0.346 0.000 0.827 318 A HN 0.449 nan 8.150 nan 0.000 0.443 319 F N -3.665 116.258 119.950 -0.044 0.000 2.574 319 F HA 0.583 5.130 4.527 0.033 0.000 0.313 319 F C 1.045 176.804 175.800 -0.069 0.000 1.130 319 F CA -0.471 57.519 58.000 -0.018 0.000 0.936 319 F CB 1.610 40.587 39.000 -0.039 0.000 1.219 319 F HN 0.119 nan 8.300 nan 0.000 0.445 320 A N 2.413 125.306 122.820 0.122 0.000 1.903 320 A HA -0.154 4.185 4.320 0.031 0.000 0.219 320 A C 2.349 179.792 177.584 -0.235 0.000 1.191 320 A CA 2.490 54.472 52.037 -0.092 0.000 0.638 320 A CB -1.138 17.940 19.000 0.130 0.000 0.823 320 A HN 0.999 nan 8.150 nan 0.000 0.451 321 A N 0.075 122.863 122.820 -0.053 0.000 1.896 321 A HA -0.352 3.987 4.320 0.031 0.000 0.220 321 A C 2.138 179.618 177.584 -0.175 0.000 1.206 321 A CA 2.875 54.858 52.037 -0.089 0.000 0.647 321 A CB -0.771 18.204 19.000 -0.041 0.000 0.828 321 A HN 0.816 nan 8.150 nan 0.000 0.455 322 Q N -0.768 118.965 119.800 -0.113 0.000 2.163 322 Q HA 0.368 4.726 4.340 0.031 0.000 0.198 322 Q C 1.895 177.754 176.000 -0.235 0.000 0.954 322 Q CA 1.790 57.498 55.803 -0.160 0.000 0.851 322 Q CB -0.996 27.720 28.738 -0.036 0.000 0.928 322 Q HN 0.503 nan 8.270 nan 0.000 0.459 323 A N 0.624 123.291 122.820 -0.255 0.000 1.940 323 A HA -0.184 4.155 4.320 0.031 0.000 0.219 323 A C 2.296 179.623 177.584 -0.428 0.000 1.176 323 A CA 1.510 53.358 52.037 -0.315 0.000 0.631 323 A CB -1.206 17.533 19.000 -0.434 0.000 0.814 323 A HN 0.611 nan 8.150 nan 0.000 0.446 324 C N -1.194 117.763 119.300 -0.572 0.000 2.446 324 C HA 0.089 4.567 4.460 0.031 0.000 0.277 324 C C 3.323 178.068 174.990 -0.407 0.000 1.275 324 C CA 0.732 59.495 59.018 -0.424 0.000 1.727 324 C CB -1.339 26.195 27.740 -0.344 0.000 2.010 324 C HN 0.714 nan 8.230 nan 0.000 0.486 325 A N 0.244 122.710 122.820 -0.589 0.000 1.898 325 A HA -0.070 4.269 4.320 0.031 0.000 0.216 325 A C 2.295 179.293 177.584 -0.977 0.000 1.181 325 A CA 1.960 53.295 52.037 -1.170 0.000 0.620 325 A CB -0.764 17.244 19.000 -1.653 0.000 0.819 325 A HN 0.346 nan 8.150 nan 0.000 0.442 326 V N 1.154 120.744 119.914 -0.540 0.000 2.255 326 V HA -0.310 3.829 4.120 0.031 0.000 0.247 326 V C 2.361 178.288 176.094 -0.280 0.000 1.051 326 V CA 2.332 64.440 62.300 -0.320 0.000 1.018 326 V CB -0.974 30.784 31.823 -0.109 0.000 0.641 326 V HN 0.571 nan 8.190 nan 0.000 0.445 327 N N -0.054 118.581 118.700 -0.109 0.000 2.120 327 N HA -0.174 4.585 4.740 0.031 0.000 0.188 327 N C 1.838 177.284 175.510 -0.107 0.000 1.024 327 N CA 1.395 54.475 53.050 0.051 0.000 0.852 327 N CB -0.343 38.268 38.487 0.206 0.000 1.003 327 N HN 0.473 nan 8.380 nan 0.000 0.424 328 K N 0.669 120.962 120.400 -0.177 0.000 2.032 328 K HA -0.115 4.223 4.320 0.031 0.000 0.209 328 K C 1.675 178.233 176.600 -0.070 0.000 1.048 328 K CA 1.358 57.589 56.287 -0.094 0.000 0.927 328 K CB -0.079 32.395 32.500 -0.043 0.000 0.712 328 K HN 0.186 nan 8.250 nan 0.000 0.441 329 D N 0.292 120.589 120.400 -0.172 0.000 2.123 329 D HA -0.117 4.542 4.640 0.031 0.000 0.200 329 D C 1.896 178.105 176.300 -0.152 0.000 0.976 329 D CA 0.890 54.892 54.000 0.003 0.000 0.831 329 D CB 0.198 41.034 40.800 0.060 0.000 0.974 329 D HN 0.151 nan 8.370 nan 0.000 0.469 330 L N 0.059 121.053 121.223 -0.382 0.000 2.072 330 L HA 0.009 4.368 4.340 0.031 0.000 0.205 330 L C 1.994 178.603 176.870 -0.435 0.000 1.079 330 L CA 1.131 55.605 54.840 -0.609 0.000 0.752 330 L CB -0.536 40.679 42.059 -1.407 0.000 0.906 330 L HN 0.293 nan 8.230 nan 0.000 0.436 331 G N -0.502 108.096 108.800 -0.336 0.000 2.155 331 G HA2 -0.261 3.718 3.960 0.031 0.000 0.257 331 G HA3 -0.261 3.718 3.960 0.031 0.000 0.257 331 G C -0.078 174.860 174.900 0.064 0.000 0.983 331 G CA 0.248 45.299 45.100 -0.083 0.000 0.676 331 G HN 0.378 nan 8.290 nan 0.000 0.528 332 W N 0.537 121.853 121.300 0.026 0.000 2.148 332 W HA 0.561 5.241 4.660 0.033 0.000 0.347 332 W C 0.149 176.682 176.519 0.024 0.000 1.288 332 W CA -2.157 55.203 57.345 0.025 0.000 1.252 332 W CB 0.222 29.700 29.460 0.029 0.000 1.156 332 W HN 0.118 nan 8.180 nan 0.000 0.580 333 D N 4.179 124.740 120.400 0.268 0.000 2.389 333 D HA -0.015 4.644 4.640 0.031 0.000 0.263 333 D C -0.864 175.504 176.300 0.113 0.000 1.255 333 D CA -1.627 52.460 54.000 0.145 0.000 0.914 333 D CB 1.019 41.864 40.800 0.075 0.000 1.116 333 D HN 0.184 nan 8.370 nan 0.000 0.502 334 P HA -0.162 nan 4.420 nan 0.000 0.225 334 P C 1.172 178.490 177.300 0.030 0.000 1.148 334 P CA 0.726 63.893 63.100 0.112 0.000 0.779 334 P CB 0.081 31.870 31.700 0.148 0.000 0.780 335 S N 0.540 116.249 115.700 0.016 0.000 2.474 335 S HA -0.107 4.382 4.470 0.031 0.000 0.235 335 S C 1.900 176.476 174.600 -0.040 0.000 0.997 335 S CA 0.708 58.901 58.200 -0.012 0.000 0.949 335 S CB -1.481 61.716 63.200 -0.005 0.000 0.766 335 S HN 0.363 nan 8.310 nan 0.000 0.517 336 I N -0.671 119.864 120.570 -0.059 0.000 3.793 336 I HA 0.389 4.578 4.170 0.031 0.000 0.315 336 I C -0.533 175.488 176.117 -0.159 0.000 1.275 336 I CA -0.422 60.817 61.300 -0.101 0.000 1.214 336 I CB 0.177 38.114 38.000 -0.105 0.000 1.018 336 I HN 0.006 nan 8.210 nan 0.000 0.439 337 V N 2.574 122.396 119.914 -0.154 0.000 2.435 337 V HA 0.333 4.472 4.120 0.031 0.000 0.290 337 V C 0.026 176.068 176.094 -0.086 0.000 1.030 337 V CA -0.741 61.447 62.300 -0.187 0.000 0.881 337 V CB 0.885 32.586 31.823 -0.202 0.000 0.983 337 V HN 0.453 nan 8.190 nan 0.000 0.445 338 N N 2.557 121.215 118.700 -0.070 0.000 2.689 338 N HA -0.153 4.605 4.740 0.031 0.000 0.263 338 N C 0.937 176.428 175.510 -0.031 0.000 0.987 338 N CA 0.722 53.759 53.050 -0.022 0.000 0.782 338 N CB -0.785 37.705 38.487 0.005 0.000 0.903 338 N HN 0.529 nan 8.380 nan 0.000 0.547 339 V N -0.245 119.646 119.914 -0.039 0.000 2.568 339 V HA -0.193 3.946 4.120 0.031 0.000 0.253 339 V C 1.351 177.419 176.094 -0.043 0.000 1.072 339 V CA 1.631 63.903 62.300 -0.047 0.000 1.084 339 V CB -0.096 31.698 31.823 -0.050 0.000 0.676 339 V HN 0.508 nan 8.190 nan 0.000 0.469 340 N N 0.128 118.824 118.700 -0.007 0.000 2.389 340 N HA 0.356 5.114 4.740 0.031 0.000 0.260 340 N C 0.560 176.154 175.510 0.140 0.000 1.191 340 N CA 0.854 53.906 53.050 0.002 0.000 0.885 340 N CB 0.877 39.335 38.487 -0.047 0.000 1.162 340 N HN 0.475 nan 8.380 nan 0.000 0.512 341 G N -0.734 108.100 108.800 0.058 0.000 2.829 341 G HA2 0.029 4.008 3.960 0.031 0.000 0.628 341 G HA3 0.029 4.008 3.960 0.031 0.000 0.628 341 G C -0.084 174.854 174.900 0.064 0.000 1.412 341 G CA -0.506 44.619 45.100 0.042 0.000 0.864 341 G HN 0.514 nan 8.290 nan 0.000 0.544 342 G N -2.333 106.487 108.800 0.032 0.000 3.222 342 G HA2 0.823 4.802 3.960 0.031 0.000 0.263 342 G HA3 0.823 4.802 3.960 0.031 0.000 0.263 342 G C 1.103 176.036 174.900 0.055 0.000 1.312 342 G CA 0.990 46.121 45.100 0.052 0.000 0.934 342 G HN 2.007 nan 8.290 nan 0.000 0.577 343 A N -0.794 122.059 122.820 0.056 0.000 2.067 343 A HA 0.114 4.453 4.320 0.031 0.000 0.219 343 A C 2.261 179.905 177.584 0.100 0.000 1.158 343 A CA 1.109 53.181 52.037 0.059 0.000 0.661 343 A CB -0.555 18.446 19.000 0.002 0.000 0.801 343 A HN 0.493 nan 8.150 nan 0.000 0.452 344 I N -0.498 120.128 120.570 0.093 0.000 2.264 344 I HA -0.316 3.872 4.170 0.031 0.000 0.248 344 I C 2.776 178.966 176.117 0.121 0.000 1.111 344 I CA 1.285 62.657 61.300 0.119 0.000 1.382 344 I CB -0.120 37.948 38.000 0.114 0.000 1.060 344 I HN 0.386 nan 8.210 nan 0.000 0.418 345 A N 0.067 122.928 122.820 0.069 0.000 1.924 345 A HA 0.111 4.450 4.320 0.031 0.000 0.211 345 A C 2.160 179.807 177.584 0.105 0.000 1.198 345 A CA 0.669 52.707 52.037 0.002 0.000 0.657 345 A CB -0.345 18.652 19.000 -0.005 0.000 0.852 345 A HN 0.297 nan 8.150 nan 0.000 0.454 346 I N -1.217 119.434 120.570 0.135 0.000 2.703 346 I HA 0.277 4.466 4.170 0.031 0.000 0.259 346 I C 1.235 177.457 176.117 0.175 0.000 1.151 346 I CA 1.105 62.454 61.300 0.082 0.000 1.470 346 I CB 0.164 38.133 38.000 -0.051 0.000 1.112 346 I HN 0.504 nan 8.210 nan 0.000 0.437 347 G N 0.084 109.011 108.800 0.212 0.000 2.479 347 G HA2 -0.142 3.837 3.960 0.031 0.000 0.686 347 G HA3 -0.142 3.837 3.960 0.031 0.000 0.686 347 G C -1.087 173.843 174.900 0.050 0.000 1.295 347 G CA -0.774 44.336 45.100 0.016 0.000 0.922 347 G HN 0.279 nan 8.290 nan 0.000 0.582 348 H N 1.076 120.057 119.070 -0.150 0.000 2.488 348 H HA 0.533 5.108 4.556 0.031 0.000 0.237 348 H C -2.408 172.856 175.328 -0.106 0.000 1.395 348 H CA -1.650 54.332 56.048 -0.111 0.000 1.491 348 H CB 1.391 31.079 29.762 -0.123 0.000 1.567 348 H HN 0.431 nan 8.280 nan 0.000 0.508 349 P HA 0.086 nan 4.420 nan 0.000 0.273 349 P C 1.238 178.356 177.300 -0.303 0.000 1.428 349 P CA -0.048 62.923 63.100 -0.215 0.000 0.995 349 P CB 0.485 32.127 31.700 -0.097 0.000 1.286 350 I N 2.730 123.040 120.570 -0.432 0.000 2.065 350 I HA -0.319 3.870 4.170 0.031 0.000 0.236 350 I C 2.528 178.507 176.117 -0.230 0.000 1.028 350 I CA 2.396 63.403 61.300 -0.489 0.000 1.299 350 I CB -1.386 36.446 38.000 -0.280 0.000 1.015 350 I HN 0.325 nan 8.210 nan 0.000 0.396 351 G N -0.231 108.484 108.800 -0.142 0.000 2.443 351 G HA2 -0.088 3.890 3.960 0.031 0.000 0.219 351 G HA3 -0.088 3.890 3.960 0.031 0.000 0.219 351 G C 1.704 176.560 174.900 -0.073 0.000 1.131 351 G CA 0.761 45.811 45.100 -0.084 0.000 0.775 351 G HN 0.561 nan 8.290 nan 0.000 0.547 352 A N 0.149 122.918 122.820 -0.084 0.000 2.072 352 A HA 0.274 4.613 4.320 0.031 0.000 0.216 352 A C 2.521 180.087 177.584 -0.029 0.000 1.156 352 A CA 1.540 53.541 52.037 -0.061 0.000 0.701 352 A CB -0.329 18.631 19.000 -0.067 0.000 0.816 352 A HN 0.251 nan 8.150 nan 0.000 0.458 353 S N -0.124 115.562 115.700 -0.022 0.000 2.374 353 S HA -0.142 4.347 4.470 0.031 0.000 0.227 353 S C 2.038 176.678 174.600 0.067 0.000 1.037 353 S CA 1.565 59.800 58.200 0.058 0.000 1.024 353 S CB -0.473 62.842 63.200 0.192 0.000 0.861 353 S HN 0.760 nan 8.310 nan 0.000 0.456 354 G N 0.537 109.370 108.800 0.056 0.000 2.402 354 G HA2 -0.027 3.952 3.960 0.031 0.000 0.216 354 G HA3 -0.027 3.952 3.960 0.031 0.000 0.216 354 G C 1.511 176.432 174.900 0.035 0.000 1.162 354 G CA 0.899 46.030 45.100 0.052 0.000 0.777 354 G HN 0.594 nan 8.290 nan 0.000 0.539 355 A N 0.260 123.088 122.820 0.014 0.000 1.968 355 A HA 0.111 4.450 4.320 0.031 0.000 0.217 355 A C 2.361 179.964 177.584 0.033 0.000 1.169 355 A CA 1.482 53.525 52.037 0.011 0.000 0.638 355 A CB -0.346 18.645 19.000 -0.015 0.000 0.812 355 A HN 0.223 nan 8.150 nan 0.000 0.446 356 R N 0.938 121.456 120.500 0.031 0.000 2.080 356 R HA -0.158 4.201 4.340 0.031 0.000 0.236 356 R C 2.021 178.357 176.300 0.060 0.000 1.137 356 R CA 2.198 58.321 56.100 0.038 0.000 0.943 356 R CB -0.780 29.534 30.300 0.023 0.000 0.846 356 R HN 0.746 nan 8.270 nan 0.000 0.431 357 I N -1.970 118.637 120.570 0.062 0.000 2.439 357 I HA -0.134 4.054 4.170 0.031 0.000 0.251 357 I C 2.411 178.573 176.117 0.074 0.000 1.139 357 I CA 0.924 62.266 61.300 0.070 0.000 1.438 357 I CB -0.433 37.605 38.000 0.064 0.000 1.085 357 I HN 0.045 nan 8.210 nan 0.000 0.427 358 L N 1.496 122.757 121.223 0.064 0.000 2.042 358 L HA -0.229 4.130 4.340 0.031 0.000 0.210 358 L C 2.523 179.439 176.870 0.077 0.000 1.076 358 L CA 1.837 56.711 54.840 0.057 0.000 0.749 358 L CB -0.686 41.396 42.059 0.039 0.000 0.893 358 L HN 0.456 nan 8.230 nan 0.000 0.432 359 N N -0.788 117.981 118.700 0.114 0.000 2.036 359 N HA -0.201 4.558 4.740 0.031 0.000 0.195 359 N C 1.579 177.265 175.510 0.294 0.000 1.037 359 N CA 2.352 55.536 53.050 0.224 0.000 0.855 359 N CB -0.156 38.455 38.487 0.207 0.000 1.033 359 N HN 0.380 nan 8.380 nan 0.000 0.423 360 T N 2.126 116.810 114.554 0.217 0.000 2.720 360 T HA -0.145 4.224 4.350 0.031 0.000 0.268 360 T C 1.994 176.797 174.700 0.172 0.000 1.037 360 T CA 0.752 62.992 62.100 0.233 0.000 1.144 360 T CB -0.368 68.623 68.868 0.205 0.000 0.864 360 T HN 0.135 nan 8.240 nan 0.000 0.444 361 L N 0.983 122.270 121.223 0.105 0.000 1.994 361 L HA -0.003 4.356 4.340 0.031 0.000 0.208 361 L C 2.210 179.094 176.870 0.023 0.000 1.071 361 L CA 1.644 56.515 54.840 0.052 0.000 0.745 361 L CB -0.735 41.344 42.059 0.034 0.000 0.892 361 L HN 0.229 nan 8.230 nan 0.000 0.431 362 L N -1.566 119.650 121.223 -0.013 0.000 2.012 362 L HA -0.250 4.108 4.340 0.031 0.000 0.210 362 L C 2.425 179.171 176.870 -0.208 0.000 1.073 362 L CA 1.561 56.312 54.840 -0.147 0.000 0.748 362 L CB -0.696 41.187 42.059 -0.293 0.000 0.891 362 L HN 0.205 nan 8.230 nan 0.000 0.431 363 F N -0.135 119.836 119.950 0.034 0.000 2.259 363 F HA -0.141 4.387 4.527 0.001 0.000 0.298 363 F C 2.595 178.402 175.800 0.012 0.000 1.088 363 F CA 1.162 59.179 58.000 0.029 0.000 1.358 363 F CB -0.239 38.788 39.000 0.045 0.000 1.040 363 F HN 0.054 nan 8.300 nan 0.000 0.505 364 E N 0.394 120.679 120.200 0.142 0.000 2.072 364 E HA -0.172 4.197 4.350 0.031 0.000 0.190 364 E C 2.189 178.800 176.600 0.018 0.000 0.982 364 E CA 1.379 57.815 56.400 0.060 0.000 0.803 364 E CB -0.310 29.414 29.700 0.039 0.000 0.755 364 E HN 0.310 nan 8.360 nan 0.000 0.453 365 M N 0.263 119.863 119.600 -0.000 0.000 2.073 365 M HA -0.252 4.246 4.480 0.031 0.000 0.258 365 M C 2.418 178.705 176.300 -0.022 0.000 1.070 365 M CA 2.188 57.475 55.300 -0.021 0.000 1.103 365 M CB -0.384 32.197 32.600 -0.031 0.000 1.321 365 M HN 0.037 nan 8.290 nan 0.000 0.405 366 K N 0.267 120.649 120.400 -0.031 0.000 2.032 366 K HA -0.223 4.116 4.320 0.031 0.000 0.209 366 K C 2.103 178.709 176.600 0.011 0.000 1.048 366 K CA 1.652 57.928 56.287 -0.018 0.000 0.927 366 K CB -0.171 32.310 32.500 -0.033 0.000 0.712 366 K HN 0.161 nan 8.250 nan 0.000 0.441 367 R N 0.761 121.280 120.500 0.031 0.000 2.083 367 R HA -0.173 4.186 4.340 0.031 0.000 0.237 367 R C 2.287 178.589 176.300 0.003 0.000 1.137 367 R CA 2.280 58.396 56.100 0.027 0.000 0.951 367 R CB -0.129 30.188 30.300 0.028 0.000 0.851 367 R HN 0.345 nan 8.270 nan 0.000 0.434 368 R N -1.499 118.997 120.500 -0.006 0.000 2.312 368 R HA 0.198 4.557 4.340 0.031 0.000 0.205 368 R C 0.771 177.060 176.300 -0.019 0.000 0.904 368 R CA 0.694 56.784 56.100 -0.016 0.000 1.052 368 R CB 0.390 30.676 30.300 -0.024 0.000 1.014 368 R HN 0.279 nan 8.270 nan 0.000 0.503 369 G N 0.607 109.397 108.800 -0.017 0.000 2.160 369 G HA2 -0.281 3.698 3.960 0.031 0.000 0.244 369 G HA3 -0.281 3.698 3.960 0.031 0.000 0.244 369 G C 0.153 175.035 174.900 -0.029 0.000 1.022 369 G CA 0.010 45.098 45.100 -0.020 0.000 0.741 369 G HN 0.677 nan 8.290 nan 0.000 0.508 370 A N -0.593 122.207 122.820 -0.033 0.000 2.440 370 A HA 0.720 5.059 4.320 0.031 0.000 0.251 370 A C 1.305 178.860 177.584 -0.048 0.000 1.089 370 A CA 0.674 52.683 52.037 -0.046 0.000 0.779 370 A CB 0.317 19.288 19.000 -0.047 0.000 1.022 370 A HN 0.542 nan 8.150 nan 0.000 0.492 371 R N 1.005 121.463 120.500 -0.070 0.000 2.112 371 R HA 0.071 4.430 4.340 0.031 0.000 0.216 371 R C -0.129 176.123 176.300 -0.081 0.000 1.080 371 R CA 0.917 56.975 56.100 -0.069 0.000 0.996 371 R CB 0.040 30.285 30.300 -0.093 0.000 0.902 371 R HN 0.636 nan 8.270 nan 0.000 0.449 372 K N 0.555 120.859 120.400 -0.160 0.000 2.426 372 K HA 0.442 4.781 4.320 0.031 0.000 0.254 372 K C -0.692 175.858 176.600 -0.082 0.000 0.936 372 K CA -0.520 55.617 56.287 -0.250 0.000 0.801 372 K CB 2.342 34.337 32.500 -0.842 0.000 1.139 372 K HN 0.100 nan 8.250 nan 0.000 0.424 373 G N 1.903 110.760 108.800 0.094 0.000 2.600 373 G HA2 0.786 4.764 3.960 0.031 0.000 0.303 373 G HA3 0.786 4.764 3.960 0.031 0.000 0.303 373 G C -1.738 173.297 174.900 0.224 0.000 1.253 373 G CA -0.696 44.471 45.100 0.112 0.000 0.974 373 G HN 0.493 nan 8.290 nan 0.000 0.483 374 L N 0.129 121.422 121.223 0.117 0.000 2.493 374 L HA 0.780 5.139 4.340 0.031 0.000 0.265 374 L C -0.493 176.414 176.870 0.060 0.000 0.954 374 L CA -0.768 54.154 54.840 0.135 0.000 0.844 374 L CB 1.933 44.109 42.059 0.195 0.000 1.302 374 L HN 0.819 nan 8.230 nan 0.000 0.405 375 A N 2.798 125.672 122.820 0.090 0.000 2.330 375 A HA 0.840 5.179 4.320 0.031 0.000 0.327 375 A C -0.596 177.058 177.584 0.117 0.000 1.155 375 A CA -0.367 51.717 52.037 0.077 0.000 0.803 375 A CB 1.797 20.841 19.000 0.073 0.000 1.208 375 A HN 0.648 nan 8.150 nan 0.000 0.477 376 T N 1.408 116.034 114.554 0.121 0.000 2.932 376 T HA 0.621 4.990 4.350 0.031 0.000 0.318 376 T C -1.776 172.997 174.700 0.122 0.000 1.265 376 T CA -0.320 61.868 62.100 0.147 0.000 1.036 376 T CB 0.533 69.526 68.868 0.209 0.000 1.209 376 T HN 0.567 nan 8.240 nan 0.000 0.484 377 L N 3.298 124.589 121.223 0.113 0.000 2.422 377 L HA 0.663 5.022 4.340 0.031 0.000 0.264 377 L C 0.452 177.377 176.870 0.092 0.000 0.984 377 L CA -0.900 53.996 54.840 0.093 0.000 0.819 377 L CB 1.709 43.826 42.059 0.096 0.000 1.330 377 L HN 0.962 nan 8.230 nan 0.000 0.410 378 C N 1.359 120.704 119.300 0.074 0.000 2.604 378 C HA 0.776 5.255 4.460 0.031 0.000 0.396 378 C C 0.097 175.143 174.990 0.094 0.000 1.282 378 C CA -0.813 58.252 59.018 0.078 0.000 2.292 378 C CB -0.498 27.283 27.740 0.069 0.000 2.633 378 C HN 0.653 nan 8.230 nan 0.000 0.620 379 I N 2.757 123.387 120.570 0.101 0.000 2.478 379 I HA 0.445 4.634 4.170 0.031 0.000 0.287 379 I C 1.050 177.236 176.117 0.115 0.000 1.042 379 I CA -0.263 61.104 61.300 0.110 0.000 1.067 379 I CB 1.352 39.415 38.000 0.105 0.000 1.233 379 I HN 1.082 nan 8.210 nan 0.000 0.431 380 G N 3.253 112.127 108.800 0.123 0.000 2.349 380 G HA2 0.270 4.248 3.960 0.031 0.000 0.232 380 G HA3 0.270 4.248 3.960 0.031 0.000 0.232 380 G C 1.093 176.079 174.900 0.142 0.000 1.240 380 G CA 0.609 45.784 45.100 0.126 0.000 0.870 380 G HN 1.279 nan 8.290 nan 0.000 0.528 381 G N 0.098 109.009 108.800 0.185 0.000 2.189 381 G HA2 0.216 4.195 3.960 0.031 0.000 0.267 381 G HA3 0.216 4.195 3.960 0.031 0.000 0.267 381 G C 1.310 176.306 174.900 0.160 0.000 0.975 381 G CA 1.033 46.289 45.100 0.259 0.000 0.644 381 G HN 2.826 nan 8.290 nan 0.000 0.537 382 G N -1.483 107.391 108.800 0.124 0.000 2.600 382 G HA2 0.129 4.108 3.960 0.031 0.000 0.251 382 G HA3 0.129 4.108 3.960 0.031 0.000 0.251 382 G C -0.140 174.802 174.900 0.070 0.000 1.142 382 G CA 0.696 45.845 45.100 0.083 0.000 0.994 382 G HN 1.202 nan 8.290 nan 0.000 0.511 383 M N -0.866 118.783 119.600 0.081 0.000 2.664 383 M HA 0.740 5.239 4.480 0.031 0.000 0.279 383 M C 0.268 176.616 176.300 0.081 0.000 1.275 383 M CA -0.395 54.951 55.300 0.077 0.000 0.829 383 M CB 2.503 35.155 32.600 0.088 0.000 1.727 383 M HN 0.647 nan 8.290 nan 0.000 0.459 384 G N 0.196 109.045 108.800 0.081 0.000 2.620 384 G HA2 0.678 4.657 3.960 0.031 0.000 0.301 384 G HA3 0.678 4.657 3.960 0.031 0.000 0.301 384 G C -2.268 172.700 174.900 0.114 0.000 1.347 384 G CA -0.593 44.561 45.100 0.090 0.000 0.971 384 G HN 0.554 nan 8.290 nan 0.000 0.488 385 V N 0.521 120.515 119.914 0.133 0.000 2.680 385 V HA 0.925 5.064 4.120 0.031 0.000 0.309 385 V C -0.342 175.856 176.094 0.174 0.000 1.052 385 V CA -0.083 62.325 62.300 0.180 0.000 0.908 385 V CB 1.528 33.467 31.823 0.193 0.000 1.001 385 V HN 1.630 nan 8.190 nan 0.000 0.431 386 A N 6.834 129.776 122.820 0.203 0.000 2.572 386 A HA 0.916 5.255 4.320 0.031 0.000 0.295 386 A C -1.131 176.580 177.584 0.211 0.000 1.072 386 A CA -0.645 51.501 52.037 0.181 0.000 0.691 386 A CB 2.085 21.180 19.000 0.157 0.000 1.291 386 A HN 1.196 nan 8.150 nan 0.000 0.404 387 M N 1.540 121.247 119.600 0.178 0.000 2.326 387 M HA 0.522 5.021 4.480 0.031 0.000 0.292 387 M C -1.818 174.556 176.300 0.125 0.000 1.081 387 M CA -0.262 55.140 55.300 0.170 0.000 0.919 387 M CB 1.520 34.213 32.600 0.156 0.000 1.634 387 M HN 0.716 nan 8.290 nan 0.000 0.451 388 C N 5.230 124.567 119.300 0.061 0.000 2.350 388 C HA 0.726 5.205 4.460 0.031 0.000 0.348 388 C C -0.312 174.711 174.990 0.054 0.000 1.260 388 C CA -0.692 58.343 59.018 0.029 0.000 1.966 388 C CB 0.397 27.931 27.740 -0.344 0.000 2.380 388 C HN 0.634 nan 8.230 nan 0.000 0.535 389 I N 2.581 123.290 120.570 0.231 0.000 2.582 389 I HA 0.480 4.669 4.170 0.031 0.000 0.292 389 I C -0.219 176.111 176.117 0.356 0.000 1.066 389 I CA -0.303 61.113 61.300 0.193 0.000 1.053 389 I CB 1.734 39.803 38.000 0.115 0.000 1.241 389 I HN 0.732 nan 8.210 nan 0.000 0.421 390 E N 3.121 123.485 120.200 0.274 0.000 2.222 390 E HA 0.435 4.804 4.350 0.031 0.000 0.267 390 E C -0.452 176.220 176.600 0.120 0.000 0.884 390 E CA -0.492 56.067 56.400 0.264 0.000 0.764 390 E CB 1.738 31.651 29.700 0.356 0.000 1.169 390 E HN 0.663 nan 8.360 nan 0.000 0.413 391 S N 4.248 119.990 115.700 0.071 0.000 2.562 391 S HA 0.274 4.762 4.470 0.031 0.000 0.281 391 S C 0.180 174.799 174.600 0.031 0.000 1.333 391 S CA -0.528 57.689 58.200 0.028 0.000 1.052 391 S CB 0.467 63.669 63.200 0.003 0.000 0.884 391 S HN 0.486 nan 8.310 nan 0.000 0.506 392 L N 0.000 121.233 121.223 0.017 0.000 2.949 392 L HA 0.000 4.359 4.340 0.031 0.000 0.249 392 L CA 0.000 54.850 54.840 0.017 0.000 0.813 392 L CB 0.000 42.068 42.059 0.015 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502