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 1eqc_1_A DATA FIRST_RESID 7 DATA SEQUENCE AWDYDNNVIR GVNLGGWFVL EPYMTPSLFE PFQNGNDQSG VPVDEYHWTQ DATA SEQUENCE TLGKEAALRI LQKHWSTWIT EQDFKQISNL GLNFVRIPIG YWAFQLLDND DATA SEQUENCE PYVQGQVQYL EKALGWARKN NIRVWIDLHG APGSQNGFDN SGLRDSYNFQ DATA SEQUENCE NGDNTQVTLN VLNTIFKKYG GNEYSDVVIG IELLNEPLGP VLNMDKLKQF DATA SEQUENCE FLDGYNSLRQ TGSVTPVIIH DAFQVFGYWN NFLTVAEGQW NVVVDHHHYQ DATA SEQUENCE VFSGGELSRN INDHISVAcN WGWDAKKESH WNVAGEWSAA LTDcAKWLNG DATA SEQUENCE VNRGARYEGA YDNAPYIGSc QPLLDISQWS DEHKTDTRRY IEAQLDAFEY DATA SEQUENCE TGGWVFWSWK TENAPEWSFQ TLTYNGLFPQ PVTDRQFPNQ cGFH 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.744 177.584 0.267 0.000 1.274 7 A CA 0.000 52.143 52.037 0.176 0.000 0.836 7 A CB 0.000 19.109 19.000 0.182 0.000 0.831 8 W N 0.506 121.767 121.300 -0.065 0.000 3.372 8 W HA 0.484 5.144 4.660 0.000 0.000 0.315 8 W C -2.441 173.940 176.519 -0.231 0.000 1.223 8 W CA -0.228 56.995 57.345 -0.204 0.000 1.202 8 W CB 1.523 30.758 29.460 -0.375 0.000 1.367 8 W HN 0.094 nan 8.180 nan 0.000 0.531 9 D N 3.555 123.417 120.400 -0.898 0.000 2.460 9 D HA 0.165 4.805 4.640 0.000 0.000 0.232 9 D C 0.263 176.154 176.300 -0.682 0.000 1.079 9 D CA -0.253 53.409 54.000 -0.564 0.000 0.864 9 D CB 0.460 40.989 40.800 -0.451 0.000 1.048 9 D HN 0.292 nan 8.370 nan 0.000 0.523 10 Y N 1.469 121.440 120.300 -0.550 0.000 2.421 10 Y HA -0.093 4.457 4.550 0.000 0.000 0.292 10 Y C 1.883 177.408 175.900 -0.625 0.000 1.136 10 Y CA 0.738 58.405 58.100 -0.721 0.000 1.255 10 Y CB 0.298 37.831 38.460 -1.544 0.000 0.991 10 Y HN 0.396 nan 8.280 nan 0.000 0.552 11 D N -0.608 119.653 120.400 -0.233 0.000 2.123 11 D HA -0.116 4.524 4.640 0.000 0.000 0.200 11 D C 1.346 177.622 176.300 -0.040 0.000 0.976 11 D CA 1.101 55.123 54.000 0.036 0.000 0.831 11 D CB -0.067 40.836 40.800 0.171 0.000 0.974 11 D HN 0.378 nan 8.370 nan 0.000 0.469 12 N N 0.219 118.830 118.700 -0.148 0.000 2.294 12 N HA 0.056 4.796 4.740 0.000 0.000 0.186 12 N C -0.132 175.241 175.510 -0.229 0.000 1.107 12 N CA -0.008 52.951 53.050 -0.152 0.000 0.884 12 N CB 0.730 39.125 38.487 -0.154 0.000 1.030 12 N HN 0.238 nan 8.380 nan 0.000 0.482 13 N N -0.044 118.416 118.700 -0.400 0.000 2.472 13 N HA 0.345 5.085 4.740 0.000 0.000 0.289 13 N C -1.042 174.392 175.510 -0.126 0.000 1.156 13 N CA -0.520 52.248 53.050 -0.470 0.000 0.940 13 N CB 2.736 40.458 38.487 -1.276 0.000 1.200 13 N HN -0.241 nan 8.380 nan 0.000 0.511 14 V N 2.555 122.484 119.914 0.024 0.000 2.448 14 V HA 0.377 4.497 4.120 0.000 0.000 0.295 14 V C -0.657 175.517 176.094 0.133 0.000 1.025 14 V CA -0.764 61.595 62.300 0.098 0.000 0.859 14 V CB 0.837 32.699 31.823 0.064 0.000 0.988 14 V HN 0.527 nan 8.190 nan 0.000 0.431 15 I N 7.200 127.736 120.570 -0.058 0.000 2.556 15 I HA 0.367 4.537 4.170 0.000 0.000 0.284 15 I C 0.554 176.259 176.117 -0.687 0.000 1.114 15 I CA 0.372 61.393 61.300 -0.464 0.000 1.418 15 I CB 0.854 38.342 38.000 -0.854 0.000 1.394 15 I HN 0.637 nan 8.210 nan 0.000 0.552 16 R N 4.628 124.698 120.500 -0.717 0.000 2.472 16 R HA 0.571 4.911 4.340 0.000 0.000 0.294 16 R C -0.035 175.808 176.300 -0.762 0.000 1.243 16 R CA -0.398 54.990 56.100 -1.187 0.000 1.023 16 R CB 1.809 31.738 30.300 -0.619 0.000 1.157 16 R HN 0.853 nan 8.270 nan 0.000 0.530 17 G N 0.589 108.993 108.800 -0.661 0.000 2.949 17 G HA2 0.669 4.630 3.960 0.000 0.000 0.285 17 G HA3 0.669 4.630 3.960 0.000 0.000 0.285 17 G C -1.069 173.830 174.900 -0.001 0.000 1.395 17 G CA -0.589 44.400 45.100 -0.185 0.000 0.901 17 G HN 0.250 nan 8.290 nan 0.000 0.519 18 V N -2.266 117.576 119.914 -0.120 0.000 2.925 18 V HA 0.620 4.741 4.120 0.000 0.000 0.311 18 V C -0.724 175.286 176.094 -0.139 0.000 1.104 18 V CA -1.456 60.792 62.300 -0.086 0.000 0.954 18 V CB 1.859 33.538 31.823 -0.239 0.000 1.022 18 V HN 0.645 nan 8.190 nan 0.000 0.427 19 N N 2.107 120.759 118.700 -0.080 0.000 2.524 19 N HA 0.478 5.218 4.740 0.000 0.000 0.283 19 N C -0.594 174.731 175.510 -0.309 0.000 1.142 19 N CA -0.365 52.576 53.050 -0.181 0.000 0.984 19 N CB 2.063 40.390 38.487 -0.267 0.000 1.155 19 N HN 0.710 nan 8.380 nan 0.000 0.467 20 L N 1.968 123.038 121.223 -0.255 0.000 2.783 20 L HA 0.295 4.635 4.340 0.000 0.000 0.235 20 L C 1.220 178.016 176.870 -0.123 0.000 1.260 20 L CA -0.596 54.134 54.840 -0.184 0.000 1.184 20 L CB 0.101 42.112 42.059 -0.081 0.000 1.472 20 L HN 0.469 nan 8.230 nan 0.000 0.426 21 G N -0.929 107.631 108.800 -0.401 0.000 2.572 21 G HA2 0.408 4.368 3.960 0.000 0.000 0.261 21 G HA3 0.408 4.368 3.960 0.000 0.000 0.261 21 G C 0.980 175.948 174.900 0.112 0.000 1.197 21 G CA 0.439 45.338 45.100 -0.334 0.000 0.870 21 G HN 0.620 nan 8.290 nan 0.000 0.548 22 G N -0.995 107.901 108.800 0.160 0.000 2.184 22 G HA2 -0.298 3.662 3.960 0.000 0.000 0.264 22 G HA3 -0.298 3.662 3.960 0.000 0.000 0.264 22 G C 0.908 175.830 174.900 0.037 0.000 0.975 22 G CA 1.078 46.208 45.100 0.050 0.000 0.642 22 G HN 0.705 nan 8.290 nan 0.000 0.536 23 W N 0.250 121.516 121.300 -0.056 0.000 2.674 23 W HA 0.478 5.138 4.660 0.000 0.000 0.298 23 W C 1.716 178.219 176.519 -0.027 0.000 1.115 23 W CA 1.518 58.769 57.345 -0.157 0.000 1.532 23 W CB -0.479 28.733 29.460 -0.414 0.000 1.142 23 W HN 0.130 nan 8.180 nan 0.000 0.528 24 F N -0.188 119.867 119.950 0.175 0.000 2.749 24 F HA 0.267 4.794 4.527 0.000 0.000 0.300 24 F C 0.110 175.987 175.800 0.129 0.000 1.103 24 F CA -0.234 57.746 58.000 -0.034 0.000 1.342 24 F CB -0.768 37.999 39.000 -0.388 0.000 1.098 24 F HN -0.473 nan 8.300 nan 0.000 0.586 25 V N 2.331 122.436 119.914 0.319 0.000 2.482 25 V HA 0.288 4.408 4.120 0.000 0.000 0.295 25 V C -0.098 176.155 176.094 0.265 0.000 1.026 25 V CA -1.055 61.468 62.300 0.372 0.000 0.856 25 V CB 2.121 34.147 31.823 0.338 0.000 1.001 25 V HN -0.067 nan 8.190 nan 0.000 0.424 26 L N 4.710 126.057 121.223 0.207 0.000 2.416 26 L HA 0.424 4.764 4.340 0.000 0.000 0.272 26 L C 0.335 177.237 176.870 0.054 0.000 1.161 26 L CA 0.169 55.021 54.840 0.020 0.000 0.845 26 L CB 0.527 42.499 42.059 -0.144 0.000 1.119 26 L HN 0.642 nan 8.230 nan 0.000 0.464 27 E N 4.500 124.672 120.200 -0.047 0.000 2.216 27 E HA 0.212 4.562 4.350 0.000 0.000 0.260 27 E C -1.897 174.543 176.600 -0.266 0.000 0.880 27 E CA -1.751 54.588 56.400 -0.100 0.000 0.765 27 E CB 2.190 31.863 29.700 -0.044 0.000 1.174 27 E HN 0.331 nan 8.360 nan 0.000 0.417 28 P HA -0.225 nan 4.420 nan 0.000 0.216 28 P C 1.130 178.436 177.300 0.010 0.000 1.150 28 P CA 1.346 64.062 63.100 -0.641 0.000 0.843 28 P CB -0.096 31.015 31.700 -0.981 0.000 0.787 29 Y N -2.242 118.052 120.300 -0.010 0.000 2.439 29 Y HA 0.077 4.627 4.550 0.000 0.000 0.292 29 Y C 1.921 177.844 175.900 0.037 0.000 1.130 29 Y CA 0.823 58.947 58.100 0.040 0.000 1.254 29 Y CB -1.232 37.196 38.460 -0.055 0.000 1.000 29 Y HN -0.126 nan 8.280 nan 0.000 0.554 30 M N 0.288 119.564 119.600 -0.539 0.000 2.357 30 M HA 0.083 4.563 4.480 0.000 0.000 0.266 30 M C 0.351 176.584 176.300 -0.112 0.000 1.095 30 M CA 1.321 56.398 55.300 -0.371 0.000 1.156 30 M CB 0.260 32.616 32.600 -0.407 0.000 1.365 30 M HN 0.331 nan 8.290 nan 0.000 0.447 31 T N -2.249 112.217 114.554 -0.146 0.000 3.504 31 T HA 0.309 4.659 4.350 0.000 0.000 0.286 31 T C -2.383 172.382 174.700 0.108 0.000 1.530 31 T CA -1.522 60.515 62.100 -0.105 0.000 1.652 31 T CB 0.455 69.089 68.868 -0.390 0.000 0.895 31 T HN -0.055 nan 8.240 nan 0.000 0.674 32 P HA -0.150 nan 4.420 nan 0.000 0.220 32 P C 1.930 179.440 177.300 0.351 0.000 1.148 32 P CA 1.100 64.401 63.100 0.335 0.000 0.803 32 P CB 0.020 31.795 31.700 0.125 0.000 0.782 33 S N 0.046 115.868 115.700 0.204 0.000 2.419 33 S HA -0.124 4.347 4.470 0.000 0.000 0.235 33 S C 1.963 176.674 174.600 0.186 0.000 1.019 33 S CA 0.979 59.279 58.200 0.167 0.000 0.982 33 S CB -1.659 61.606 63.200 0.110 0.000 0.789 33 S HN 0.127 nan 8.310 nan 0.000 0.490 34 L N -1.239 120.093 121.223 0.182 0.000 2.395 34 L HA 0.202 4.542 4.340 0.000 0.000 0.218 34 L C 1.678 178.684 176.870 0.227 0.000 1.130 34 L CA 0.743 55.658 54.840 0.125 0.000 0.826 34 L CB -0.346 41.598 42.059 -0.191 0.000 0.941 34 L HN 0.279 nan 8.230 nan 0.000 0.451 35 F N -0.715 119.461 119.950 0.377 0.000 2.653 35 F HA 0.071 4.598 4.527 0.000 0.000 0.288 35 F C 2.292 178.410 175.800 0.530 0.000 1.121 35 F CA 0.029 58.331 58.000 0.503 0.000 1.384 35 F CB 0.080 39.230 39.000 0.251 0.000 1.115 35 F HN -0.085 nan 8.300 nan 0.000 0.599 36 E N 0.728 121.294 120.200 0.611 0.000 2.160 36 E HA -0.174 4.176 4.350 0.000 0.000 0.195 36 E C -0.843 175.907 176.600 0.251 0.000 0.991 36 E CA 1.155 57.825 56.400 0.449 0.000 0.810 36 E CB -1.064 28.807 29.700 0.285 0.000 0.742 36 E HN 0.290 nan 8.360 nan 0.000 0.466 37 P HA -0.139 nan 4.420 nan 0.000 0.222 37 P C 0.470 177.648 177.300 -0.204 0.000 1.147 37 P CA 1.042 64.065 63.100 -0.128 0.000 0.790 37 P CB -0.022 31.490 31.700 -0.313 0.000 0.780 38 F N -0.948 119.059 119.950 0.095 0.000 2.780 38 F HA 0.053 4.580 4.527 0.000 0.000 0.299 38 F C 1.427 177.281 175.800 0.091 0.000 1.146 38 F CA 0.420 58.459 58.000 0.066 0.000 1.428 38 F CB -0.766 38.271 39.000 0.061 0.000 1.115 38 F HN -0.091 nan 8.300 nan 0.000 0.583 39 Q N 0.809 120.769 119.800 0.268 0.000 2.327 39 Q HA 0.060 4.400 4.340 0.000 0.000 0.254 39 Q C -0.192 175.890 176.000 0.135 0.000 0.952 39 Q CA -0.209 55.725 55.803 0.218 0.000 0.884 39 Q CB 0.637 29.517 28.738 0.237 0.000 1.224 39 Q HN -0.035 nan 8.270 nan 0.000 0.422 40 N N 1.113 119.882 118.700 0.116 0.000 2.609 40 N HA 0.254 4.994 4.740 0.000 0.000 0.234 40 N C 0.227 175.779 175.510 0.072 0.000 1.001 40 N CA 0.973 54.071 53.050 0.079 0.000 0.926 40 N CB 0.536 39.063 38.487 0.068 0.000 1.130 40 N HN 0.815 nan 8.380 nan 0.000 0.510 41 G N 3.913 112.750 108.800 0.062 0.000 2.602 41 G HA2 -0.384 3.576 3.960 0.000 0.000 0.310 41 G HA3 -0.384 3.576 3.960 0.000 0.000 0.310 41 G C 0.638 175.580 174.900 0.070 0.000 1.183 41 G CA 0.335 45.468 45.100 0.055 0.000 0.979 41 G HN 0.603 nan 8.290 nan 0.000 0.545 42 N N 1.943 120.683 118.700 0.067 0.000 2.236 42 N HA 0.135 4.876 4.740 0.000 0.000 0.196 42 N C -0.027 175.539 175.510 0.094 0.000 1.114 42 N CA 0.505 53.600 53.050 0.076 0.000 0.859 42 N CB 0.296 38.818 38.487 0.059 0.000 0.982 42 N HN 0.520 nan 8.380 nan 0.000 0.493 43 D N 1.131 121.587 120.400 0.092 0.000 2.325 43 D HA 0.107 4.747 4.640 0.000 0.000 0.251 43 D C 0.507 176.883 176.300 0.127 0.000 1.196 43 D CA 0.162 54.219 54.000 0.096 0.000 0.866 43 D CB 0.827 41.672 40.800 0.074 0.000 1.101 43 D HN 0.032 nan 8.370 nan 0.000 0.476 44 Q N 1.539 121.423 119.800 0.140 0.000 2.247 44 Q HA 0.020 4.360 4.340 0.000 0.000 0.204 44 Q C 1.637 177.689 176.000 0.087 0.000 0.872 44 Q CA -0.098 55.805 55.803 0.166 0.000 0.951 44 Q CB 0.426 29.305 28.738 0.234 0.000 1.099 44 Q HN 0.550 nan 8.270 nan 0.000 0.501 45 S N -0.462 115.278 115.700 0.066 0.000 2.419 45 S HA -0.104 4.366 4.470 0.000 0.000 0.233 45 S C 1.712 176.320 174.600 0.013 0.000 1.016 45 S CA 1.128 59.346 58.200 0.030 0.000 0.974 45 S CB -0.237 62.982 63.200 0.031 0.000 0.786 45 S HN 0.406 nan 8.310 nan 0.000 0.492 46 G N 0.787 109.611 108.800 0.040 0.000 3.284 46 G HA2 0.417 4.377 3.960 0.000 0.000 0.236 46 G HA3 0.417 4.377 3.960 0.000 0.000 0.236 46 G C 0.029 174.944 174.900 0.024 0.000 1.158 46 G CA -0.309 44.810 45.100 0.032 0.000 0.774 46 G HN 0.397 nan 8.290 nan 0.000 0.545 47 V N 2.198 122.126 119.914 0.023 0.000 2.488 47 V HA 0.197 4.317 4.120 0.000 0.000 0.277 47 V C -1.838 174.183 176.094 -0.121 0.000 1.046 47 V CA -1.641 60.663 62.300 0.006 0.000 0.986 47 V CB 1.320 33.144 31.823 0.001 0.000 0.989 47 V HN 0.063 nan 8.190 nan 0.000 0.475 48 P HA 0.015 nan 4.420 nan 0.000 0.266 48 P C 0.704 178.010 177.300 0.011 0.000 1.195 48 P CA 0.087 63.123 63.100 -0.107 0.000 0.768 48 P CB 0.546 32.152 31.700 -0.157 0.000 0.838 49 V N -1.156 118.713 119.914 -0.076 0.000 3.608 49 V HA 0.167 4.287 4.120 0.000 0.000 0.269 49 V C 0.105 176.165 176.094 -0.058 0.000 1.245 49 V CA 0.825 63.033 62.300 -0.154 0.000 1.138 49 V CB -0.958 30.736 31.823 -0.214 0.000 0.841 49 V HN 0.588 nan 8.190 nan 0.000 0.451 50 D N -2.066 118.426 120.400 0.154 0.000 2.692 50 D HA 0.162 4.802 4.640 0.000 0.000 0.303 50 D C 0.714 177.208 176.300 0.323 0.000 1.278 50 D CA -0.129 53.993 54.000 0.203 0.000 0.852 50 D CB 1.092 41.999 40.800 0.177 0.000 1.375 50 D HN -0.032 nan 8.370 nan 0.000 0.453 51 E N -1.091 119.267 120.200 0.264 0.000 2.110 51 E HA -0.230 4.120 4.350 0.000 0.000 0.193 51 E C 1.246 177.918 176.600 0.119 0.000 0.988 51 E CA 0.831 57.363 56.400 0.220 0.000 0.804 51 E CB -0.145 29.673 29.700 0.196 0.000 0.745 51 E HN 0.462 nan 8.360 nan 0.000 0.458 52 Y N 0.566 120.791 120.300 -0.124 0.000 2.081 52 Y HA -0.300 4.250 4.550 0.000 0.000 0.280 52 Y C 2.033 177.682 175.900 -0.417 0.000 1.163 52 Y CA 2.607 60.378 58.100 -0.548 0.000 1.135 52 Y CB -0.388 37.802 38.460 -0.451 0.000 0.970 52 Y HN 0.221 nan 8.280 nan 0.000 0.498 53 H N -2.748 116.395 119.070 0.121 0.000 2.428 53 H HA -0.123 4.434 4.556 0.000 0.000 0.296 53 H C 1.695 176.980 175.328 -0.072 0.000 1.062 53 H CA 1.575 57.637 56.048 0.023 0.000 1.350 53 H CB -0.615 29.162 29.762 0.024 0.000 1.403 53 H HN 0.576 nan 8.280 nan 0.000 0.533 54 W N 1.705 122.932 121.300 -0.121 0.000 2.354 54 W HA -0.236 4.424 4.660 0.000 0.000 0.315 54 W C 2.524 178.889 176.519 -0.256 0.000 1.206 54 W CA 2.586 59.764 57.345 -0.278 0.000 1.290 54 W CB -0.471 28.817 29.460 -0.288 0.000 1.152 54 W HN 0.207 nan 8.180 nan 0.000 0.489 55 T N -1.591 113.000 114.554 0.061 0.000 2.821 55 T HA -0.288 4.062 4.350 0.000 0.000 0.267 55 T C 1.739 176.262 174.700 -0.295 0.000 1.046 55 T CA 1.647 63.666 62.100 -0.134 0.000 1.139 55 T CB -0.727 68.083 68.868 -0.098 0.000 0.871 55 T HN 0.456 nan 8.240 nan 0.000 0.454 56 Q N 0.754 120.346 119.800 -0.348 0.000 2.079 56 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 56 Q C 2.317 178.171 176.000 -0.242 0.000 0.974 56 Q CA 1.838 57.444 55.803 -0.329 0.000 0.840 56 Q CB -0.409 28.112 28.738 -0.362 0.000 0.898 56 Q HN 0.585 nan 8.270 nan 0.000 0.430 57 T N 1.125 115.530 114.554 -0.248 0.000 2.788 57 T HA -0.084 4.266 4.350 0.000 0.000 0.268 57 T C 1.699 176.266 174.700 -0.221 0.000 1.044 57 T CA 1.001 62.965 62.100 -0.227 0.000 1.139 57 T CB -0.061 68.613 68.868 -0.323 0.000 0.867 57 T HN 0.238 nan 8.240 nan 0.000 0.454 58 L N 0.108 121.134 121.223 -0.328 0.000 2.270 58 L HA 0.262 4.602 4.340 0.000 0.000 0.210 58 L C 1.400 178.135 176.870 -0.225 0.000 1.104 58 L CA 0.252 54.907 54.840 -0.308 0.000 0.804 58 L CB -0.705 41.024 42.059 -0.550 0.000 0.937 58 L HN 0.489 nan 8.230 nan 0.000 0.450 59 G N -0.224 108.448 108.800 -0.213 0.000 2.690 59 G HA2 -0.185 3.775 3.960 0.000 0.000 0.686 59 G HA3 -0.185 3.775 3.960 0.000 0.000 0.686 59 G C 0.250 175.065 174.900 -0.142 0.000 1.277 59 G CA -0.425 44.583 45.100 -0.154 0.000 0.799 59 G HN -0.064 nan 8.290 nan 0.000 0.613 60 K N 0.562 120.902 120.400 -0.101 0.000 2.032 60 K HA -0.100 4.220 4.320 0.000 0.000 0.209 60 K C 2.295 178.865 176.600 -0.051 0.000 1.048 60 K CA 2.132 58.380 56.287 -0.065 0.000 0.927 60 K CB -0.202 32.275 32.500 -0.040 0.000 0.712 60 K HN 0.753 nan 8.250 nan 0.000 0.441 61 E N 0.579 120.747 120.200 -0.054 0.000 2.031 61 E HA -0.154 4.196 4.350 0.000 0.000 0.193 61 E C 2.083 178.648 176.600 -0.059 0.000 0.994 61 E CA 1.216 57.590 56.400 -0.042 0.000 0.800 61 E CB -0.127 29.549 29.700 -0.039 0.000 0.752 61 E HN 0.320 nan 8.360 nan 0.000 0.447 62 A N 1.273 124.035 122.820 -0.097 0.000 1.930 62 A HA -0.041 4.280 4.320 0.000 0.000 0.217 62 A C 2.348 179.840 177.584 -0.154 0.000 1.175 62 A CA 1.500 53.461 52.037 -0.126 0.000 0.627 62 A CB -0.533 18.367 19.000 -0.167 0.000 0.815 62 A HN 0.287 nan 8.150 nan 0.000 0.443 63 A N -0.433 122.280 122.820 -0.179 0.000 1.902 63 A HA -0.032 4.288 4.320 0.000 0.000 0.217 63 A C 2.119 179.690 177.584 -0.022 0.000 1.181 63 A CA 1.706 53.656 52.037 -0.146 0.000 0.623 63 A CB -0.580 18.360 19.000 -0.101 0.000 0.818 63 A HN 0.664 nan 8.150 nan 0.000 0.443 64 L N -0.001 121.209 121.223 -0.021 0.000 2.093 64 L HA -0.080 4.260 4.340 0.000 0.000 0.208 64 L C 2.459 179.305 176.870 -0.040 0.000 1.085 64 L CA 2.332 57.167 54.840 -0.010 0.000 0.755 64 L CB -0.552 41.538 42.059 0.052 0.000 0.904 64 L HN 0.506 nan 8.230 nan 0.000 0.435 65 R N -0.255 120.228 120.500 -0.028 0.000 2.081 65 R HA -0.149 4.191 4.340 0.000 0.000 0.235 65 R C 2.223 178.507 176.300 -0.028 0.000 1.131 65 R CA 2.160 58.250 56.100 -0.016 0.000 0.960 65 R CB -0.448 29.841 30.300 -0.018 0.000 0.856 65 R HN 0.479 nan 8.270 nan 0.000 0.436 66 I N 0.741 121.295 120.570 -0.028 0.000 2.353 66 I HA -0.234 3.936 4.170 0.000 0.000 0.248 66 I C 2.182 178.265 176.117 -0.058 0.000 1.119 66 I CA 0.904 62.213 61.300 0.015 0.000 1.417 66 I CB -0.132 37.932 38.000 0.106 0.000 1.078 66 I HN 0.224 nan 8.210 nan 0.000 0.421 67 L N -0.001 121.103 121.223 -0.199 0.000 2.093 67 L HA -0.186 4.154 4.340 0.000 0.000 0.208 67 L C 2.730 179.059 176.870 -0.902 0.000 1.085 67 L CA 1.012 55.423 54.840 -0.714 0.000 0.755 67 L CB -0.559 40.888 42.059 -1.021 0.000 0.904 67 L HN 0.307 nan 8.230 nan 0.000 0.435 68 Q N 0.220 119.757 119.800 -0.439 0.000 2.096 68 Q HA -0.272 4.068 4.340 0.000 0.000 0.204 68 Q C 2.171 178.198 176.000 0.044 0.000 0.982 68 Q CA 1.596 57.381 55.803 -0.030 0.000 0.850 68 Q CB -0.167 28.656 28.738 0.141 0.000 0.901 68 Q HN 0.450 nan 8.270 nan 0.000 0.422 69 K N -0.322 120.089 120.400 0.019 0.000 2.057 69 K HA -0.222 4.098 4.320 0.000 0.000 0.207 69 K C 2.063 178.726 176.600 0.105 0.000 1.049 69 K CA 1.495 57.830 56.287 0.080 0.000 0.931 69 K CB -0.159 32.382 32.500 0.069 0.000 0.714 69 K HN 0.162 nan 8.250 nan 0.000 0.440 70 H N -0.512 118.519 119.070 -0.066 0.000 2.326 70 H HA -0.144 4.412 4.556 0.000 0.000 0.301 70 H C 1.545 176.989 175.328 0.193 0.000 1.081 70 H CA 2.312 58.353 56.048 -0.012 0.000 1.334 70 H CB -0.208 29.430 29.762 -0.207 0.000 1.385 70 H HN 0.295 nan 8.280 nan 0.000 0.504 71 W N 0.701 121.987 121.300 -0.024 0.000 2.363 71 W HA -0.110 4.550 4.660 -0.000 0.000 0.296 71 W C 2.697 179.132 176.519 -0.141 0.000 1.212 71 W CA 1.587 58.845 57.345 -0.146 0.000 1.260 71 W CB -1.413 27.692 29.460 -0.592 0.000 1.131 71 W HN 0.463 nan 8.180 nan 0.000 0.530 72 S N -0.866 114.906 115.700 0.119 0.000 2.562 72 S HA -0.046 4.425 4.470 0.000 0.000 0.221 72 S C 1.393 176.148 174.600 0.258 0.000 0.975 72 S CA 1.260 59.640 58.200 0.300 0.000 0.918 72 S CB -0.510 62.910 63.200 0.366 0.000 0.772 72 S HN 0.238 nan 8.310 nan 0.000 0.531 73 T N -4.634 110.028 114.554 0.179 0.000 2.966 73 T HA 0.170 4.520 4.350 0.000 0.000 0.254 73 T C 1.281 176.019 174.700 0.064 0.000 0.961 73 T CA -0.321 61.850 62.100 0.119 0.000 0.915 73 T CB -0.755 68.189 68.868 0.126 0.000 1.186 73 T HN 0.504 nan 8.240 nan 0.000 0.505 74 W N 2.086 123.252 121.300 -0.224 0.000 2.355 74 W HA 0.210 4.870 4.660 0.000 0.000 0.309 74 W C -0.526 175.713 176.519 -0.466 0.000 1.206 74 W CA 0.468 57.598 57.345 -0.358 0.000 1.284 74 W CB 0.193 29.295 29.460 -0.598 0.000 1.145 74 W HN 0.079 nan 8.180 nan 0.000 0.502 75 I N 1.958 122.118 120.570 -0.685 0.000 2.533 75 I HA 0.187 4.357 4.170 0.000 0.000 0.290 75 I C 0.400 176.295 176.117 -0.371 0.000 1.056 75 I CA -0.210 60.585 61.300 -0.841 0.000 1.057 75 I CB 1.333 38.337 38.000 -1.661 0.000 1.240 75 I HN -0.186 nan 8.210 nan 0.000 0.423 76 T N 0.518 114.894 114.554 -0.296 0.000 2.742 76 T HA 0.378 4.729 4.350 0.000 0.000 0.282 76 T C 0.830 175.044 174.700 -0.810 0.000 1.025 76 T CA -0.545 61.315 62.100 -0.399 0.000 1.020 76 T CB 2.032 70.744 68.868 -0.261 0.000 1.317 76 T HN 0.590 nan 8.240 nan 0.000 0.538 77 E N -0.173 119.161 120.200 -1.444 0.000 2.160 77 E HA -0.214 4.136 4.350 0.000 0.000 0.195 77 E C 1.914 178.211 176.600 -0.505 0.000 0.991 77 E CA 1.181 56.782 56.400 -1.332 0.000 0.810 77 E CB -0.026 28.920 29.700 -1.257 0.000 0.742 77 E HN 0.480 nan 8.360 nan 0.000 0.466 78 Q N 0.721 120.307 119.800 -0.356 0.000 2.135 78 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 78 Q C 1.717 177.633 176.000 -0.141 0.000 0.981 78 Q CA 1.201 56.889 55.803 -0.191 0.000 0.856 78 Q CB -0.272 28.383 28.738 -0.138 0.000 0.902 78 Q HN 0.464 nan 8.270 nan 0.000 0.425 79 D N -0.291 120.004 120.400 -0.174 0.000 2.117 79 D HA -0.120 4.520 4.640 0.000 0.000 0.197 79 D C 1.802 177.836 176.300 -0.444 0.000 0.987 79 D CA 0.785 54.651 54.000 -0.224 0.000 0.829 79 D CB -0.178 40.432 40.800 -0.316 0.000 0.961 79 D HN 0.208 nan 8.370 nan 0.000 0.460 80 F N 1.247 120.954 119.950 -0.405 0.000 2.171 80 F HA -0.137 4.390 4.527 0.000 0.000 0.300 80 F C 2.432 178.072 175.800 -0.267 0.000 1.090 80 F CA 0.910 58.705 58.000 -0.341 0.000 1.293 80 F CB -0.109 38.783 39.000 -0.180 0.000 1.013 80 F HN -0.186 nan 8.300 nan 0.000 0.486 81 K N 0.596 120.969 120.400 -0.045 0.000 2.057 81 K HA -0.160 4.160 4.320 0.000 0.000 0.206 81 K C 1.911 178.469 176.600 -0.071 0.000 1.050 81 K CA 1.475 57.731 56.287 -0.052 0.000 0.935 81 K CB -0.345 32.124 32.500 -0.052 0.000 0.715 81 K HN 0.301 nan 8.250 nan 0.000 0.439 82 Q N -0.230 119.521 119.800 -0.081 0.000 2.079 82 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 82 Q C 2.154 178.103 176.000 -0.085 0.000 0.974 82 Q CA 1.599 57.405 55.803 0.005 0.000 0.840 82 Q CB -0.155 28.688 28.738 0.176 0.000 0.898 82 Q HN 0.316 nan 8.270 nan 0.000 0.430 83 I N 0.315 120.638 120.570 -0.410 0.000 2.163 83 I HA -0.319 3.851 4.170 0.000 0.000 0.243 83 I C 2.636 178.587 176.117 -0.277 0.000 1.085 83 I CA 1.144 62.099 61.300 -0.575 0.000 1.347 83 I CB -0.345 37.074 38.000 -0.970 0.000 1.044 83 I HN 0.179 nan 8.210 nan 0.000 0.408 84 S N 0.927 116.514 115.700 -0.189 0.000 2.368 84 S HA -0.195 4.275 4.470 0.000 0.000 0.225 84 S C 1.849 176.430 174.600 -0.032 0.000 1.030 84 S CA 1.747 59.895 58.200 -0.086 0.000 0.999 84 S CB -0.316 62.858 63.200 -0.043 0.000 0.844 84 S HN 0.396 nan 8.310 nan 0.000 0.459 85 N N 1.330 120.021 118.700 -0.016 0.000 2.272 85 N HA 0.018 4.758 4.740 0.000 0.000 0.185 85 N C 1.366 176.911 175.510 0.059 0.000 1.014 85 N CA 0.852 53.917 53.050 0.024 0.000 0.870 85 N CB -0.466 38.040 38.487 0.032 0.000 0.975 85 N HN 0.449 nan 8.380 nan 0.000 0.433 86 L N -0.888 120.379 121.223 0.072 0.000 2.599 86 L HA 0.154 4.494 4.340 0.000 0.000 0.230 86 L C 1.124 178.075 176.870 0.136 0.000 1.141 86 L CA 0.287 55.212 54.840 0.142 0.000 0.877 86 L CB -0.255 41.944 42.059 0.233 0.000 1.009 86 L HN 0.223 nan 8.230 nan 0.000 0.447 87 G N 0.175 109.019 108.800 0.075 0.000 2.141 87 G HA2 -0.239 3.721 3.960 0.000 0.000 0.231 87 G HA3 -0.239 3.721 3.960 0.000 0.000 0.231 87 G C 0.133 175.063 174.900 0.049 0.000 0.984 87 G CA -0.318 44.831 45.100 0.082 0.000 0.660 87 G HN 0.201 nan 8.290 nan 0.000 0.525 88 L N 0.265 121.468 121.223 -0.032 0.000 2.399 88 L HA 0.515 4.856 4.340 0.000 0.000 0.266 88 L C 1.129 177.924 176.870 -0.124 0.000 1.114 88 L CA -0.227 54.535 54.840 -0.130 0.000 0.804 88 L CB 0.952 42.842 42.059 -0.282 0.000 1.146 88 L HN 0.306 nan 8.230 nan 0.000 0.451 89 N N 0.583 119.203 118.700 -0.133 0.000 2.194 89 N HA 0.189 4.929 4.740 0.000 0.000 0.231 89 N C -0.677 174.772 175.510 -0.101 0.000 1.247 89 N CA -0.238 52.771 53.050 -0.070 0.000 0.884 89 N CB 0.602 39.114 38.487 0.043 0.000 1.146 89 N HN 0.428 nan 8.380 nan 0.000 0.516 90 F N 0.659 120.377 119.950 -0.387 0.000 2.688 90 F HA 0.609 5.137 4.527 0.000 0.000 0.308 90 F C -1.894 173.649 175.800 -0.428 0.000 1.117 90 F CA -1.012 56.716 58.000 -0.454 0.000 0.976 90 F CB 1.375 39.990 39.000 -0.641 0.000 1.291 90 F HN -0.027 nan 8.300 nan 0.000 0.439 91 V N 2.490 121.668 119.914 -1.226 0.000 2.876 91 V HA 0.716 4.836 4.120 0.000 0.000 0.312 91 V C -1.299 174.074 176.094 -1.201 0.000 1.085 91 V CA -0.998 60.740 62.300 -0.935 0.000 0.945 91 V CB 1.841 33.298 31.823 -0.609 0.000 1.017 91 V HN 1.066 nan 8.190 nan 0.000 0.428 92 R N 3.091 123.253 120.500 -0.563 0.000 2.338 92 R HA 0.755 5.095 4.340 0.000 0.000 0.317 92 R C -1.328 174.945 176.300 -0.045 0.000 0.968 92 R CA -0.732 55.257 56.100 -0.184 0.000 0.849 92 R CB 1.445 31.834 30.300 0.148 0.000 1.128 92 R HN 0.901 nan 8.270 nan 0.000 0.448 93 I N 7.045 127.637 120.570 0.037 0.000 2.390 93 I HA 0.333 4.503 4.170 0.000 0.000 0.283 93 I C -2.218 173.970 176.117 0.117 0.000 1.016 93 I CA -2.562 58.783 61.300 0.075 0.000 1.151 93 I CB 1.946 39.996 38.000 0.084 0.000 1.293 93 I HN 0.420 nan 8.210 nan 0.000 0.458 94 P HA 0.382 nan 4.420 nan 0.000 0.276 94 P C -0.728 176.620 177.300 0.079 0.000 1.230 94 P CA -0.123 62.999 63.100 0.038 0.000 0.776 94 P CB 1.278 32.796 31.700 -0.303 0.000 0.888 95 I N 1.192 121.794 120.570 0.054 0.000 2.827 95 I HA 0.626 4.797 4.170 0.000 0.000 0.298 95 I C -0.187 175.782 176.117 -0.246 0.000 1.235 95 I CA -0.740 60.510 61.300 -0.083 0.000 1.021 95 I CB 2.112 40.040 38.000 -0.119 0.000 1.259 95 I HN 0.421 nan 8.210 nan 0.000 0.427 96 G N 3.489 111.843 108.800 -0.742 0.000 2.502 96 G HA2 0.197 4.157 3.960 0.000 0.000 0.305 96 G HA3 0.197 4.157 3.960 0.000 0.000 0.305 96 G C 0.044 174.393 174.900 -0.918 0.000 1.190 96 G CA -0.163 44.189 45.100 -1.247 0.000 0.933 96 G HN 0.812 nan 8.290 nan 0.000 0.503 97 Y N -1.719 118.301 120.300 -0.467 0.000 2.274 97 Y HA -0.136 4.414 4.550 0.000 0.000 0.290 97 Y C 2.202 178.085 175.900 -0.028 0.000 1.145 97 Y CA 1.472 59.534 58.100 -0.064 0.000 1.203 97 Y CB -0.606 37.910 38.460 0.093 0.000 0.984 97 Y HN 0.660 nan 8.280 nan 0.000 0.533 98 W N 0.772 121.487 121.300 -0.975 0.000 2.525 98 W HA 0.181 4.841 4.660 -0.000 0.000 0.259 98 W C 2.023 178.300 176.519 -0.403 0.000 1.253 98 W CA 0.788 57.675 57.345 -0.765 0.000 1.262 98 W CB -0.866 27.928 29.460 -1.110 0.000 1.122 98 W HN 0.110 nan 8.180 nan 0.000 0.607 99 A N 0.108 122.507 122.820 -0.702 0.000 2.067 99 A HA -0.007 4.314 4.320 0.000 0.000 0.219 99 A C 1.498 178.591 177.584 -0.819 0.000 1.158 99 A CA 1.254 52.809 52.037 -0.803 0.000 0.661 99 A CB -0.851 17.411 19.000 -1.229 0.000 0.801 99 A HN 0.425 nan 8.150 nan 0.000 0.452 100 F N -2.286 117.570 119.950 -0.158 0.000 2.637 100 F HA 0.348 4.876 4.527 0.000 0.000 0.284 100 F C 0.777 176.584 175.800 0.011 0.000 1.105 100 F CA 0.191 58.149 58.000 -0.071 0.000 1.356 100 F CB 0.425 39.388 39.000 -0.062 0.000 1.096 100 F HN 0.166 nan 8.300 nan 0.000 0.616 101 Q N 0.542 120.493 119.800 0.251 0.000 2.320 101 Q HA 0.546 4.886 4.340 0.000 0.000 0.272 101 Q C -1.691 174.507 176.000 0.331 0.000 1.023 101 Q CA -0.169 55.789 55.803 0.257 0.000 0.855 101 Q CB 1.952 30.852 28.738 0.270 0.000 1.367 101 Q HN 0.141 nan 8.270 nan 0.000 0.406 102 L N 3.738 125.121 121.223 0.267 0.000 2.325 102 L HA 0.568 4.908 4.340 0.000 0.000 0.278 102 L C -0.186 176.863 176.870 0.298 0.000 1.023 102 L CA -0.930 54.099 54.840 0.316 0.000 0.811 102 L CB 1.229 43.415 42.059 0.211 0.000 1.249 102 L HN 0.556 nan 8.230 nan 0.000 0.431 103 L N 1.167 122.606 121.223 0.360 0.000 2.466 103 L HA 0.189 4.529 4.340 0.000 0.000 0.257 103 L C -0.105 176.861 176.870 0.161 0.000 1.189 103 L CA -0.749 54.232 54.840 0.234 0.000 0.813 103 L CB 0.431 42.636 42.059 0.242 0.000 1.118 103 L HN 0.519 nan 8.230 nan 0.000 0.471 104 D N 1.794 122.260 120.400 0.110 0.000 2.455 104 D HA -0.010 4.630 4.640 0.000 0.000 0.241 104 D C 0.566 176.907 176.300 0.068 0.000 1.138 104 D CA 0.464 54.509 54.000 0.075 0.000 0.877 104 D CB 0.287 41.119 40.800 0.054 0.000 1.187 104 D HN 0.486 nan 8.370 nan 0.000 0.451 105 N N 0.302 119.026 118.700 0.039 0.000 2.936 105 N HA -0.172 4.568 4.740 0.000 0.000 0.236 105 N C -0.689 174.810 175.510 -0.019 0.000 0.930 105 N CA 0.722 53.778 53.050 0.010 0.000 0.966 105 N CB -1.028 37.471 38.487 0.021 0.000 1.090 105 N HN 0.470 nan 8.380 nan 0.000 0.592 106 D N 0.755 121.164 120.400 0.016 0.000 2.414 106 D HA 0.126 4.766 4.640 0.000 0.000 0.242 106 D C -0.827 175.315 176.300 -0.262 0.000 1.129 106 D CA -0.932 53.024 54.000 -0.073 0.000 0.885 106 D CB 0.785 41.687 40.800 0.171 0.000 1.198 106 D HN 0.169 nan 8.370 nan 0.000 0.437 107 P HA -0.022 nan 4.420 nan 0.000 0.245 107 P C -0.057 176.991 177.300 -0.419 0.000 1.203 107 P CA 0.046 62.813 63.100 -0.554 0.000 0.792 107 P CB 0.288 31.485 31.700 -0.838 0.000 0.997 108 Y N 1.354 121.442 120.300 -0.354 0.000 2.652 108 Y HA 0.107 4.657 4.550 0.000 0.000 0.344 108 Y C 1.556 177.420 175.900 -0.061 0.000 1.254 108 Y CA -0.317 57.616 58.100 -0.279 0.000 1.480 108 Y CB -0.089 38.110 38.460 -0.434 0.000 1.345 108 Y HN -0.194 nan 8.280 nan 0.000 0.617 109 V N -0.135 119.930 119.914 0.252 0.000 2.881 109 V HA 0.606 4.727 4.120 0.000 0.000 0.316 109 V C -0.532 175.771 176.094 0.348 0.000 1.070 109 V CA -1.239 61.211 62.300 0.250 0.000 0.976 109 V CB 1.713 33.672 31.823 0.225 0.000 1.038 109 V HN 0.785 nan 8.190 nan 0.000 0.446 110 Q N 0.874 120.822 119.800 0.248 0.000 2.286 110 Q HA 0.775 5.115 4.340 0.000 0.000 0.250 110 Q C 0.749 176.828 176.000 0.132 0.000 1.021 110 Q CA -0.331 55.546 55.803 0.123 0.000 0.930 110 Q CB 1.856 30.601 28.738 0.012 0.000 1.266 110 Q HN 1.406 nan 8.270 nan 0.000 0.491 111 G N -0.358 108.350 108.800 -0.154 0.000 2.425 111 G HA2 -0.195 3.766 3.960 0.000 0.000 0.177 111 G HA3 -0.195 3.766 3.960 0.000 0.000 0.177 111 G C 0.567 175.095 174.900 -0.620 0.000 0.999 111 G CA -0.058 44.940 45.100 -0.169 0.000 0.723 111 G HN 0.468 nan 8.290 nan 0.000 0.491 112 Q N 0.662 119.832 119.800 -1.051 0.000 2.167 112 Q HA 0.166 4.506 4.340 0.000 0.000 0.202 112 Q C 2.650 177.945 176.000 -1.175 0.000 0.970 112 Q CA 1.725 56.643 55.803 -1.476 0.000 0.855 112 Q CB -0.272 27.551 28.738 -1.524 0.000 0.911 112 Q HN 0.480 nan 8.270 nan 0.000 0.438 113 V N 1.444 120.842 119.914 -0.860 0.000 2.392 113 V HA -0.358 3.763 4.120 0.000 0.000 0.249 113 V C 2.428 178.229 176.094 -0.489 0.000 1.059 113 V CA 2.216 64.132 62.300 -0.640 0.000 1.051 113 V CB -0.891 30.657 31.823 -0.459 0.000 0.658 113 V HN 0.555 nan 8.190 nan 0.000 0.455 114 Q N -0.393 119.137 119.800 -0.449 0.000 2.096 114 Q HA -0.267 4.073 4.340 0.000 0.000 0.204 114 Q C 2.080 177.755 176.000 -0.542 0.000 0.982 114 Q CA 2.490 58.025 55.803 -0.445 0.000 0.850 114 Q CB -0.510 27.953 28.738 -0.458 0.000 0.901 114 Q HN 0.668 nan 8.270 nan 0.000 0.422 115 Y N 0.143 120.184 120.300 -0.432 0.000 2.337 115 Y HA -0.078 4.472 4.550 0.000 0.000 0.293 115 Y C 2.102 177.742 175.900 -0.433 0.000 1.123 115 Y CA 0.732 58.634 58.100 -0.330 0.000 1.201 115 Y CB -0.169 38.182 38.460 -0.181 0.000 1.011 115 Y HN 0.208 nan 8.280 nan 0.000 0.545 116 L N 0.724 121.610 121.223 -0.563 0.000 2.012 116 L HA -0.212 4.128 4.340 0.000 0.000 0.210 116 L C 1.918 178.542 176.870 -0.410 0.000 1.073 116 L CA 1.930 56.472 54.840 -0.496 0.000 0.748 116 L CB -0.624 41.025 42.059 -0.684 0.000 0.891 116 L HN 0.192 nan 8.230 nan 0.000 0.431 117 E N -0.549 119.424 120.200 -0.379 0.000 2.110 117 E HA -0.233 4.117 4.350 0.000 0.000 0.193 117 E C 2.123 178.501 176.600 -0.371 0.000 0.988 117 E CA 1.256 57.484 56.400 -0.287 0.000 0.804 117 E CB -0.091 29.528 29.700 -0.135 0.000 0.745 117 E HN 0.534 nan 8.360 nan 0.000 0.458 118 K N 0.568 120.659 120.400 -0.515 0.000 2.057 118 K HA -0.098 4.223 4.320 0.000 0.000 0.207 118 K C 2.175 177.978 176.600 -1.329 0.000 1.049 118 K CA 1.080 56.839 56.287 -0.880 0.000 0.931 118 K CB -0.099 31.819 32.500 -0.970 0.000 0.714 118 K HN 0.038 nan 8.250 nan 0.000 0.440 119 A N 1.308 123.618 122.820 -0.849 0.000 1.969 119 A HA -0.107 4.213 4.320 0.000 0.000 0.218 119 A C 2.072 179.368 177.584 -0.481 0.000 1.169 119 A CA 1.143 52.855 52.037 -0.542 0.000 0.635 119 A CB -0.561 18.545 19.000 0.175 0.000 0.810 119 A HN 0.151 nan 8.150 nan 0.000 0.445 120 L N -0.831 120.170 121.223 -0.371 0.000 2.083 120 L HA -0.114 4.226 4.340 0.000 0.000 0.209 120 L C 2.783 179.557 176.870 -0.160 0.000 1.083 120 L CA 1.068 55.763 54.840 -0.241 0.000 0.752 120 L CB -0.744 41.117 42.059 -0.329 0.000 0.899 120 L HN 0.486 nan 8.230 nan 0.000 0.433 121 G N -0.810 107.846 108.800 -0.240 0.000 2.408 121 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 121 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 121 G C 1.149 175.983 174.900 -0.109 0.000 1.150 121 G CA 0.095 45.108 45.100 -0.146 0.000 0.776 121 G HN 0.261 nan 8.290 nan 0.000 0.542 122 W N 1.191 122.287 121.300 -0.340 0.000 2.363 122 W HA 0.138 4.798 4.660 0.000 0.000 0.296 122 W C 2.832 179.058 176.519 -0.488 0.000 1.212 122 W CA 0.565 57.608 57.345 -0.503 0.000 1.260 122 W CB -1.174 27.742 29.460 -0.906 0.000 1.131 122 W HN 0.323 nan 8.180 nan 0.000 0.530 123 A N 0.544 123.179 122.820 -0.309 0.000 1.877 123 A HA -0.209 4.111 4.320 0.000 0.000 0.216 123 A C 2.202 179.805 177.584 0.032 0.000 1.186 123 A CA 2.065 54.092 52.037 -0.016 0.000 0.620 123 A CB -0.938 18.077 19.000 0.025 0.000 0.822 123 A HN 0.257 nan 8.150 nan 0.000 0.443 124 R N 0.077 120.584 120.500 0.012 0.000 2.083 124 R HA -0.208 4.132 4.340 0.000 0.000 0.237 124 R C 2.250 178.575 176.300 0.042 0.000 1.137 124 R CA 2.110 58.234 56.100 0.040 0.000 0.951 124 R CB -0.288 30.038 30.300 0.043 0.000 0.851 124 R HN 0.508 nan 8.270 nan 0.000 0.434 125 K N 0.011 120.436 120.400 0.042 0.000 2.209 125 K HA -0.085 4.235 4.320 0.000 0.000 0.204 125 K C 0.848 177.475 176.600 0.045 0.000 1.048 125 K CA 1.742 58.057 56.287 0.047 0.000 0.940 125 K CB 0.098 32.637 32.500 0.064 0.000 0.729 125 K HN 0.247 nan 8.250 nan 0.000 0.451 126 N N 0.869 119.603 118.700 0.057 0.000 2.214 126 N HA -0.034 4.706 4.740 0.000 0.000 0.214 126 N C -0.544 174.996 175.510 0.051 0.000 1.132 126 N CA 0.151 53.234 53.050 0.056 0.000 0.856 126 N CB 0.456 38.997 38.487 0.089 0.000 1.020 126 N HN 0.234 nan 8.380 nan 0.000 0.509 127 N N 0.915 119.646 118.700 0.052 0.000 2.754 127 N HA -0.174 4.567 4.740 0.000 0.000 0.248 127 N C -1.175 174.367 175.510 0.053 0.000 1.093 127 N CA 0.444 53.527 53.050 0.054 0.000 0.699 127 N CB -1.530 36.986 38.487 0.048 0.000 1.016 127 N HN 0.339 nan 8.380 nan 0.000 0.552 128 I N 0.672 121.272 120.570 0.050 0.000 2.412 128 I HA 0.398 4.568 4.170 0.000 0.000 0.296 128 I C 0.742 176.851 176.117 -0.014 0.000 0.987 128 I CA -0.867 60.437 61.300 0.007 0.000 1.180 128 I CB 1.316 39.334 38.000 0.031 0.000 1.340 128 I HN -0.054 nan 8.210 nan 0.000 0.455 129 R N 4.301 124.756 120.500 -0.075 0.000 2.596 129 R HA 0.784 5.124 4.340 0.000 0.000 0.267 129 R C -0.909 175.220 176.300 -0.286 0.000 1.026 129 R CA -0.858 55.192 56.100 -0.082 0.000 1.087 129 R CB 1.721 31.970 30.300 -0.085 0.000 1.132 129 R HN 0.317 nan 8.270 nan 0.000 0.531 130 V N 0.703 120.497 119.914 -0.201 0.000 2.971 130 V HA 0.426 4.547 4.120 0.000 0.000 0.309 130 V C -1.205 174.894 176.094 0.008 0.000 1.130 130 V CA -0.919 61.159 62.300 -0.370 0.000 0.964 130 V CB 2.669 34.394 31.823 -0.162 0.000 1.029 130 V HN 0.561 nan 8.190 nan 0.000 0.427 131 W N 3.071 124.225 121.300 -0.244 0.000 2.573 131 W HA 0.701 5.361 4.660 0.000 0.000 0.326 131 W C -0.391 176.100 176.519 -0.047 0.000 1.049 131 W CA -1.486 55.870 57.345 0.018 0.000 1.220 131 W CB 1.346 30.928 29.460 0.203 0.000 1.373 131 W HN 0.308 nan 8.180 nan 0.000 0.507 132 I N 2.979 123.664 120.570 0.193 0.000 2.331 132 I HA 0.081 4.251 4.170 0.000 0.000 0.292 132 I C -0.248 175.942 176.117 0.121 0.000 0.998 132 I CA -0.309 61.034 61.300 0.071 0.000 1.267 132 I CB 1.252 39.218 38.000 -0.056 0.000 1.386 132 I HN 0.226 nan 8.210 nan 0.000 0.476 133 D N 7.088 127.580 120.400 0.153 0.000 2.408 133 D HA 0.247 4.887 4.640 0.000 0.000 0.243 133 D C -0.998 175.401 176.300 0.165 0.000 1.075 133 D CA -0.620 53.496 54.000 0.193 0.000 0.832 133 D CB 1.566 42.567 40.800 0.336 0.000 1.162 133 D HN 0.221 nan 8.370 nan 0.000 0.515 134 L N 4.753 126.043 121.223 0.111 0.000 2.407 134 L HA 0.248 4.589 4.340 0.000 0.000 0.282 134 L C 0.308 177.258 176.870 0.135 0.000 1.110 134 L CA 0.397 55.291 54.840 0.090 0.000 0.863 134 L CB 0.289 42.377 42.059 0.048 0.000 1.207 134 L HN 0.641 nan 8.230 nan 0.000 0.454 135 H N 2.731 121.820 119.070 0.030 0.000 2.562 135 H HA 0.448 5.004 4.556 0.000 0.000 0.267 135 H C 0.475 175.847 175.328 0.073 0.000 0.959 135 H CA 0.532 56.623 56.048 0.071 0.000 1.204 135 H CB 0.677 30.512 29.762 0.121 0.000 1.430 135 H HN 0.630 nan 8.280 nan 0.000 0.545 136 G N -0.423 108.459 108.800 0.137 0.000 2.732 136 G HA2 0.616 4.576 3.960 0.000 0.000 0.295 136 G HA3 0.616 4.576 3.960 0.000 0.000 0.295 136 G C -1.348 173.730 174.900 0.296 0.000 1.456 136 G CA -0.057 45.180 45.100 0.229 0.000 1.050 136 G HN 0.371 nan 8.290 nan 0.000 0.525 137 A N 3.692 126.613 122.820 0.168 0.000 2.337 137 A HA 0.974 5.294 4.320 0.000 0.000 0.331 137 A C -2.475 175.120 177.584 0.018 0.000 1.137 137 A CA -1.747 50.320 52.037 0.051 0.000 0.807 137 A CB 1.405 20.258 19.000 -0.245 0.000 1.250 137 A HN 0.503 nan 8.150 nan 0.000 0.468 138 P HA 0.181 nan 4.420 nan 0.000 0.264 138 P C 0.961 178.245 177.300 -0.027 0.000 1.193 138 P CA 1.812 64.681 63.100 -0.385 0.000 0.763 138 P CB 0.742 32.077 31.700 -0.608 0.000 0.810 139 G N 1.786 110.612 108.800 0.043 0.000 2.253 139 G HA2 -0.269 3.691 3.960 0.000 0.000 0.251 139 G HA3 -0.269 3.691 3.960 0.000 0.000 0.251 139 G C 0.172 175.078 174.900 0.010 0.000 0.998 139 G CA 0.383 45.497 45.100 0.024 0.000 0.621 139 G HN 0.989 nan 8.290 nan 0.000 0.524 140 S N -0.888 114.834 115.700 0.036 0.000 3.027 140 S HA -0.047 4.424 4.470 0.000 0.000 0.857 140 S C 0.991 175.557 174.600 -0.056 0.000 0.980 140 S CA 1.524 59.704 58.200 -0.034 0.000 1.337 140 S CB -0.531 62.584 63.200 -0.141 0.000 0.952 140 S HN 1.898 nan 8.310 nan 0.000 0.241 141 Q N 2.551 122.255 119.800 -0.160 0.000 2.360 141 Q HA 0.120 4.460 4.340 0.000 0.000 0.202 141 Q C 0.618 176.511 176.000 -0.178 0.000 0.915 141 Q CA 1.219 56.904 55.803 -0.197 0.000 0.943 141 Q CB -0.211 28.207 28.738 -0.534 0.000 1.064 141 Q HN 0.958 nan 8.270 nan 0.000 0.511 142 N N -1.730 116.783 118.700 -0.311 0.000 1.938 142 N HA 0.137 4.877 4.740 0.000 0.000 0.225 142 N C 0.902 176.005 175.510 -0.680 0.000 1.400 142 N CA 0.426 53.154 53.050 -0.538 0.000 0.772 142 N CB 0.006 37.884 38.487 -1.016 0.000 1.124 142 N HN 0.161 nan 8.380 nan 0.000 0.513 143 G N -0.320 108.083 108.800 -0.663 0.000 2.175 143 G HA2 -0.286 3.674 3.960 0.000 0.000 0.265 143 G HA3 -0.286 3.674 3.960 0.000 0.000 0.265 143 G C -0.466 174.308 174.900 -0.211 0.000 0.979 143 G CA 0.628 45.305 45.100 -0.704 0.000 0.663 143 G HN 0.271 nan 8.290 nan 0.000 0.533 144 F N 1.135 121.010 119.950 -0.124 0.000 2.370 144 F HA 0.434 4.962 4.527 0.000 0.000 0.324 144 F C 1.639 177.406 175.800 -0.055 0.000 1.116 144 F CA -1.427 56.517 58.000 -0.092 0.000 1.123 144 F CB 0.666 39.608 39.000 -0.097 0.000 1.238 144 F HN 0.103 nan 8.300 nan 0.000 0.536 145 D N -0.099 120.390 120.400 0.148 0.000 2.219 145 D HA -0.207 4.433 4.640 0.000 0.000 0.205 145 D C 0.978 177.378 176.300 0.167 0.000 0.970 145 D CA 1.420 55.476 54.000 0.093 0.000 0.851 145 D CB -1.017 39.781 40.800 -0.003 0.000 0.943 145 D HN 0.583 nan 8.370 nan 0.000 0.488 146 N N 0.312 119.135 118.700 0.206 0.000 2.571 146 N HA -0.122 4.618 4.740 0.000 0.000 0.189 146 N C 1.151 176.873 175.510 0.353 0.000 1.154 146 N CA 0.936 54.162 53.050 0.293 0.000 0.907 146 N CB -0.262 38.392 38.487 0.279 0.000 0.977 146 N HN 0.256 nan 8.380 nan 0.000 0.449 147 S N -2.257 113.600 115.700 0.263 0.000 2.558 147 S HA 0.337 4.807 4.470 0.000 0.000 0.217 147 S C 1.641 176.496 174.600 0.424 0.000 0.975 147 S CA 0.208 58.556 58.200 0.247 0.000 0.912 147 S CB -0.307 62.942 63.200 0.083 0.000 0.776 147 S HN 0.594 nan 8.310 nan 0.000 0.526 148 G N 0.317 109.353 108.800 0.393 0.000 2.279 148 G HA2 -0.188 3.772 3.960 0.000 0.000 0.223 148 G HA3 -0.188 3.772 3.960 0.000 0.000 0.223 148 G C -0.285 174.769 174.900 0.257 0.000 1.015 148 G CA 0.049 45.356 45.100 0.346 0.000 0.621 148 G HN 0.801 nan 8.290 nan 0.000 0.506 149 L N 1.465 122.795 121.223 0.179 0.000 2.471 149 L HA 0.727 5.068 4.340 0.000 0.000 0.263 149 L C 0.255 177.107 176.870 -0.029 0.000 0.985 149 L CA -0.781 54.089 54.840 0.049 0.000 0.868 149 L CB 1.336 43.377 42.059 -0.029 0.000 1.203 149 L HN 0.332 nan 8.230 nan 0.000 0.429 150 R N 3.079 123.570 120.500 -0.015 0.000 2.582 150 R HA 0.252 4.592 4.340 0.000 0.000 0.271 150 R C -0.177 176.038 176.300 -0.142 0.000 1.078 150 R CA 0.267 56.329 56.100 -0.064 0.000 1.127 150 R CB 0.509 30.784 30.300 -0.041 0.000 1.038 150 R HN 0.784 nan 8.270 nan 0.000 0.500 151 D N -0.064 120.217 120.400 -0.198 0.000 3.012 151 D HA -0.180 4.460 4.640 0.000 0.000 0.222 151 D C -0.899 175.212 176.300 -0.315 0.000 1.167 151 D CA 1.441 55.327 54.000 -0.190 0.000 0.854 151 D CB -1.067 39.710 40.800 -0.039 0.000 1.107 151 D HN 0.389 nan 8.370 nan 0.000 0.421 152 S N -0.699 114.668 115.700 -0.555 0.000 2.526 152 S HA 0.620 5.090 4.470 0.000 0.000 0.293 152 S C -0.893 173.294 174.600 -0.688 0.000 1.092 152 S CA -0.614 57.340 58.200 -0.409 0.000 0.980 152 S CB 1.149 64.216 63.200 -0.221 0.000 1.048 152 S HN 0.121 nan 8.310 nan 0.000 0.483 153 Y N 3.313 123.588 120.300 -0.040 0.000 2.517 153 Y HA 0.458 5.008 4.550 0.000 0.000 0.330 153 Y C 0.724 176.613 175.900 -0.017 0.000 0.917 153 Y CA -0.720 57.356 58.100 -0.039 0.000 1.131 153 Y CB 0.378 38.807 38.460 -0.051 0.000 1.175 153 Y HN 0.601 nan 8.280 nan 0.000 0.620 154 N N 0.115 118.850 118.700 0.058 0.000 2.234 154 N HA -0.012 4.729 4.740 0.000 0.000 0.227 154 N C 1.397 176.929 175.510 0.036 0.000 1.151 154 N CA 0.060 53.132 53.050 0.037 0.000 0.865 154 N CB 0.020 38.510 38.487 0.004 0.000 1.066 154 N HN 0.469 nan 8.380 nan 0.000 0.515 155 F N 2.103 122.000 119.950 -0.088 0.000 2.154 155 F HA -0.146 4.382 4.527 0.000 0.000 0.301 155 F C 1.585 177.298 175.800 -0.144 0.000 1.087 155 F CA 1.715 59.633 58.000 -0.137 0.000 1.274 155 F CB 0.108 39.006 39.000 -0.171 0.000 1.009 155 F HN 0.035 nan 8.300 nan 0.000 0.485 156 Q N 0.367 119.938 119.800 -0.382 0.000 2.320 156 Q HA 0.071 4.411 4.340 0.000 0.000 0.201 156 Q C -0.364 175.484 176.000 -0.254 0.000 0.910 156 Q CA -0.211 55.311 55.803 -0.469 0.000 0.946 156 Q CB -0.147 28.398 28.738 -0.321 0.000 1.062 156 Q HN 0.357 nan 8.270 nan 0.000 0.503 157 N N 0.057 118.656 118.700 -0.169 0.000 2.466 157 N HA 0.330 5.070 4.740 0.000 0.000 0.294 157 N C 0.596 176.046 175.510 -0.099 0.000 1.129 157 N CA 0.689 53.676 53.050 -0.105 0.000 0.931 157 N CB 1.468 39.921 38.487 -0.057 0.000 1.193 157 N HN 0.202 nan 8.380 nan 0.000 0.500 158 G N 1.578 110.335 108.800 -0.073 0.000 2.611 158 G HA2 -0.312 3.648 3.960 0.000 0.000 0.301 158 G HA3 -0.312 3.648 3.960 0.000 0.000 0.301 158 G C -0.110 174.749 174.900 -0.069 0.000 1.233 158 G CA 0.439 45.505 45.100 -0.057 0.000 0.993 158 G HN 0.631 nan 8.290 nan 0.000 0.553 159 D N 1.546 121.914 120.400 -0.054 0.000 2.342 159 D HA 0.107 4.747 4.640 0.000 0.000 0.221 159 D C 1.936 178.196 176.300 -0.066 0.000 1.101 159 D CA -0.022 53.948 54.000 -0.050 0.000 0.837 159 D CB -0.123 40.664 40.800 -0.023 0.000 0.938 159 D HN 0.293 nan 8.370 nan 0.000 0.508 160 N N 0.423 119.066 118.700 -0.094 0.000 2.166 160 N HA -0.103 4.637 4.740 0.000 0.000 0.186 160 N C 1.679 177.116 175.510 -0.120 0.000 1.019 160 N CA 1.032 54.024 53.050 -0.096 0.000 0.856 160 N CB -0.249 38.190 38.487 -0.079 0.000 0.993 160 N HN 0.126 nan 8.380 nan 0.000 0.426 161 T N 1.745 116.138 114.554 -0.269 0.000 2.777 161 T HA -0.074 4.276 4.350 0.000 0.000 0.266 161 T C 1.845 176.535 174.700 -0.015 0.000 1.040 161 T CA 0.911 62.825 62.100 -0.311 0.000 1.141 161 T CB -0.045 68.539 68.868 -0.474 0.000 0.868 161 T HN 0.196 nan 8.240 nan 0.000 0.444 162 Q N 0.636 120.424 119.800 -0.021 0.000 2.084 162 Q HA -0.041 4.299 4.340 0.000 0.000 0.202 162 Q C 2.649 178.674 176.000 0.041 0.000 0.978 162 Q CA 0.986 56.807 55.803 0.031 0.000 0.844 162 Q CB -0.888 27.854 28.738 0.008 0.000 0.898 162 Q HN 0.404 nan 8.270 nan 0.000 0.426 163 V N 0.891 120.814 119.914 0.015 0.000 2.407 163 V HA -0.233 3.887 4.120 0.000 0.000 0.248 163 V C 2.259 178.376 176.094 0.038 0.000 1.055 163 V CA 2.091 64.400 62.300 0.016 0.000 1.049 163 V CB -0.994 30.816 31.823 -0.023 0.000 0.662 163 V HN 0.378 nan 8.190 nan 0.000 0.455 164 T N 0.412 115.014 114.554 0.079 0.000 2.746 164 T HA -0.117 4.233 4.350 0.000 0.000 0.267 164 T C 1.894 176.704 174.700 0.183 0.000 1.039 164 T CA 1.439 63.634 62.100 0.159 0.000 1.142 164 T CB -0.289 68.757 68.868 0.296 0.000 0.866 164 T HN 0.309 nan 8.240 nan 0.000 0.444 165 L N 1.097 122.454 121.223 0.223 0.000 2.083 165 L HA -0.104 4.236 4.340 0.000 0.000 0.209 165 L C 2.547 179.410 176.870 -0.013 0.000 1.083 165 L CA 0.858 55.775 54.840 0.129 0.000 0.752 165 L CB -0.574 41.582 42.059 0.162 0.000 0.899 165 L HN 0.205 nan 8.230 nan 0.000 0.433 166 N N -0.304 118.398 118.700 0.004 0.000 2.120 166 N HA -0.143 4.597 4.740 0.000 0.000 0.188 166 N C 1.889 177.344 175.510 -0.092 0.000 1.024 166 N CA 1.199 54.230 53.050 -0.031 0.000 0.852 166 N CB -0.485 38.006 38.487 0.007 0.000 1.003 166 N HN 0.098 nan 8.380 nan 0.000 0.424 167 V N 1.699 121.571 119.914 -0.071 0.000 2.343 167 V HA -0.154 3.966 4.120 0.000 0.000 0.247 167 V C 2.392 178.262 176.094 -0.374 0.000 1.051 167 V CA 1.121 63.334 62.300 -0.145 0.000 1.036 167 V CB -0.503 31.317 31.823 -0.005 0.000 0.654 167 V HN 0.225 nan 8.190 nan 0.000 0.451 168 L N -0.103 120.883 121.223 -0.394 0.000 2.083 168 L HA -0.205 4.135 4.340 0.000 0.000 0.209 168 L C 2.348 178.511 176.870 -1.179 0.000 1.083 168 L CA 1.753 56.110 54.840 -0.805 0.000 0.752 168 L CB -0.694 40.910 42.059 -0.758 0.000 0.899 168 L HN 0.372 nan 8.230 nan 0.000 0.433 169 N N -0.828 117.476 118.700 -0.659 0.000 2.149 169 N HA -0.164 4.576 4.740 0.000 0.000 0.188 169 N C 1.731 177.081 175.510 -0.267 0.000 1.019 169 N CA 1.730 54.568 53.050 -0.353 0.000 0.857 169 N CB -0.144 38.274 38.487 -0.115 0.000 0.997 169 N HN 0.195 nan 8.380 nan 0.000 0.426 170 T N 0.453 114.824 114.554 -0.305 0.000 2.708 170 T HA -0.027 4.323 4.350 0.000 0.000 0.266 170 T C 1.919 176.412 174.700 -0.345 0.000 1.037 170 T CA 0.830 62.769 62.100 -0.268 0.000 1.146 170 T CB -0.235 68.486 68.868 -0.245 0.000 0.865 170 T HN 0.189 nan 8.240 nan 0.000 0.435 171 I N 0.376 120.638 120.570 -0.513 0.000 2.226 171 I HA -0.150 4.021 4.170 0.000 0.000 0.245 171 I C 2.049 178.133 176.117 -0.055 0.000 1.100 171 I CA 1.181 62.279 61.300 -0.336 0.000 1.374 171 I CB -0.366 37.377 38.000 -0.429 0.000 1.057 171 I HN 0.150 nan 8.210 nan 0.000 0.413 172 F N 1.423 121.286 119.950 -0.145 0.000 2.102 172 F HA -0.184 4.343 4.527 0.000 0.000 0.298 172 F C 2.453 178.183 175.800 -0.116 0.000 1.105 172 F CA 1.231 59.163 58.000 -0.113 0.000 1.239 172 F CB -1.128 37.799 39.000 -0.122 0.000 0.991 172 F HN -0.007 nan 8.300 nan 0.000 0.474 173 K N 0.133 120.560 120.400 0.046 0.000 2.097 173 K HA -0.121 4.199 4.320 0.000 0.000 0.205 173 K C 2.027 178.559 176.600 -0.113 0.000 1.050 173 K CA 1.094 57.362 56.287 -0.030 0.000 0.938 173 K CB -0.129 32.341 32.500 -0.049 0.000 0.718 173 K HN 0.212 nan 8.250 nan 0.000 0.442 174 K N -0.326 119.913 120.400 -0.269 0.000 2.116 174 K HA -0.061 4.259 4.320 0.000 0.000 0.203 174 K C 1.100 177.392 176.600 -0.514 0.000 1.052 174 K CA 1.164 57.134 56.287 -0.528 0.000 0.952 174 K CB 0.194 32.053 32.500 -1.068 0.000 0.729 174 K HN 0.168 nan 8.250 nan 0.000 0.446 175 Y N -1.470 118.870 120.300 0.067 0.000 2.500 175 Y HA 0.251 4.801 4.550 0.000 0.000 0.246 175 Y C 1.604 177.567 175.900 0.104 0.000 1.146 175 Y CA -0.374 57.769 58.100 0.071 0.000 1.230 175 Y CB 0.851 39.260 38.460 -0.084 0.000 1.214 175 Y HN -0.006 nan 8.280 nan 0.000 0.526 176 G N -0.344 108.559 108.800 0.171 0.000 3.277 176 G HA2 0.375 4.335 3.960 0.000 0.000 0.243 176 G HA3 0.375 4.335 3.960 0.000 0.000 0.243 176 G C 0.734 175.671 174.900 0.062 0.000 1.107 176 G CA 0.365 45.527 45.100 0.103 0.000 0.771 176 G HN 0.379 nan 8.290 nan 0.000 0.544 177 G N 0.496 109.345 108.800 0.082 0.000 2.702 177 G HA2 0.337 4.297 3.960 0.000 0.000 0.254 177 G HA3 0.337 4.297 3.960 0.000 0.000 0.254 177 G C 0.925 175.856 174.900 0.051 0.000 1.380 177 G CA 0.052 45.177 45.100 0.042 0.000 1.042 177 G HN 0.233 nan 8.290 nan 0.000 0.557 178 N N -0.639 118.069 118.700 0.012 0.000 2.309 178 N HA -0.089 4.651 4.740 0.000 0.000 0.182 178 N C 1.469 176.952 175.510 -0.044 0.000 1.018 178 N CA 1.772 54.820 53.050 -0.002 0.000 0.876 178 N CB -0.095 38.382 38.487 -0.016 0.000 0.972 178 N HN 0.532 nan 8.380 nan 0.000 0.434 179 E N -0.714 119.424 120.200 -0.103 0.000 2.160 179 E HA -0.152 4.198 4.350 0.000 0.000 0.195 179 E C 0.291 176.614 176.600 -0.462 0.000 0.991 179 E CA 1.134 57.346 56.400 -0.313 0.000 0.810 179 E CB -0.182 29.258 29.700 -0.433 0.000 0.742 179 E HN 0.615 nan 8.360 nan 0.000 0.466 180 Y N -0.660 119.668 120.300 0.046 0.000 2.706 180 Y HA 0.195 4.745 4.550 0.000 0.000 0.255 180 Y C 1.412 177.352 175.900 0.066 0.000 1.163 180 Y CA -0.174 57.964 58.100 0.063 0.000 1.174 180 Y CB 0.289 38.815 38.460 0.110 0.000 1.200 180 Y HN 0.020 nan 8.280 nan 0.000 0.544 181 S N -1.000 114.786 115.700 0.143 0.000 2.507 181 S HA -0.165 4.306 4.470 0.000 0.000 0.235 181 S C 1.289 175.965 174.600 0.127 0.000 0.988 181 S CA 1.371 59.649 58.200 0.130 0.000 0.944 181 S CB -0.203 63.051 63.200 0.090 0.000 0.762 181 S HN 0.560 nan 8.310 nan 0.000 0.526 182 D N 0.624 121.092 120.400 0.114 0.000 2.339 182 D HA 0.104 4.745 4.640 0.000 0.000 0.217 182 D C 1.364 177.739 176.300 0.124 0.000 1.050 182 D CA 0.121 54.184 54.000 0.106 0.000 0.856 182 D CB 0.103 40.946 40.800 0.073 0.000 0.922 182 D HN 0.474 nan 8.370 nan 0.000 0.518 183 V N -0.218 119.786 119.914 0.150 0.000 3.058 183 V HA 0.085 4.205 4.120 0.000 0.000 0.233 183 V C 0.813 176.977 176.094 0.117 0.000 1.255 183 V CA -0.042 62.334 62.300 0.127 0.000 1.267 183 V CB 1.116 33.027 31.823 0.147 0.000 1.049 183 V HN -0.049 nan 8.190 nan 0.000 0.486 184 V N 3.944 123.950 119.914 0.153 0.000 2.405 184 V HA 0.196 4.316 4.120 0.000 0.000 0.264 184 V C 0.800 177.014 176.094 0.201 0.000 1.048 184 V CA 0.412 62.803 62.300 0.151 0.000 0.966 184 V CB 0.729 32.639 31.823 0.144 0.000 1.015 184 V HN 0.553 nan 8.190 nan 0.000 0.477 185 I N 2.041 122.776 120.570 0.276 0.000 3.974 185 I HA 0.750 4.920 4.170 0.000 0.000 0.334 185 I C 0.622 177.011 176.117 0.454 0.000 1.437 185 I CA -0.086 61.421 61.300 0.346 0.000 1.113 185 I CB 0.499 38.660 38.000 0.268 0.000 1.063 185 I HN 0.581 nan 8.210 nan 0.000 0.400 186 G N 1.462 110.466 108.800 0.340 0.000 2.498 186 G HA2 0.515 4.475 3.960 0.000 0.000 0.301 186 G HA3 0.515 4.475 3.960 0.000 0.000 0.301 186 G C -1.641 173.217 174.900 -0.070 0.000 1.577 186 G CA -0.628 44.460 45.100 -0.021 0.000 0.868 186 G HN 0.116 nan 8.290 nan 0.000 0.599 187 I N 1.090 121.567 120.570 -0.156 0.000 2.382 187 I HA 0.327 4.497 4.170 0.000 0.000 0.286 187 I C 0.027 176.036 176.117 -0.180 0.000 1.002 187 I CA -0.583 60.676 61.300 -0.068 0.000 1.135 187 I CB 2.111 40.151 38.000 0.066 0.000 1.288 187 I HN 0.577 nan 8.210 nan 0.000 0.448 188 E N 6.135 126.241 120.200 -0.157 0.000 2.130 188 E HA 0.252 4.602 4.350 0.000 0.000 0.284 188 E C 0.569 177.123 176.600 -0.077 0.000 1.018 188 E CA -0.383 55.898 56.400 -0.200 0.000 0.817 188 E CB 1.028 30.652 29.700 -0.127 0.000 1.078 188 E HN 0.634 nan 8.360 nan 0.000 0.396 189 L N 3.985 125.142 121.223 -0.111 0.000 2.083 189 L HA -0.006 4.334 4.340 0.000 0.000 0.209 189 L C 0.484 177.447 176.870 0.156 0.000 1.083 189 L CA 0.631 55.478 54.840 0.011 0.000 0.752 189 L CB -0.179 41.840 42.059 -0.066 0.000 0.899 189 L HN 0.485 nan 8.230 nan 0.000 0.433 190 L N -0.538 120.758 121.223 0.122 0.000 2.751 190 L HA 0.309 4.649 4.340 0.000 0.000 0.261 190 L C -0.811 176.068 176.870 0.016 0.000 0.927 190 L CA -0.422 54.483 54.840 0.108 0.000 0.968 190 L CB 1.216 43.407 42.059 0.220 0.000 1.432 190 L HN -0.108 nan 8.230 nan 0.000 0.439 191 N N 3.634 122.297 118.700 -0.061 0.000 2.497 191 N HA 0.206 4.946 4.740 0.000 0.000 0.268 191 N C -0.413 174.911 175.510 -0.311 0.000 1.171 191 N CA 0.622 53.564 53.050 -0.180 0.000 0.948 191 N CB 0.481 38.779 38.487 -0.315 0.000 1.069 191 N HN 0.642 nan 8.380 nan 0.000 0.460 192 E N 0.373 120.189 120.200 -0.640 0.000 2.183 192 E HA -0.195 4.155 4.350 0.000 0.000 0.196 192 E C -2.128 174.449 176.600 -0.039 0.000 1.364 192 E CA 0.040 56.125 56.400 -0.525 0.000 0.700 192 E CB -1.232 28.379 29.700 -0.148 0.000 1.106 192 E HN 0.592 nan 8.360 nan 0.000 0.347 193 P HA -0.031 nan 4.420 nan 0.000 0.268 193 P C -0.082 177.362 177.300 0.240 0.000 1.204 193 P CA -0.224 62.902 63.100 0.044 0.000 0.768 193 P CB 0.602 32.331 31.700 0.048 0.000 0.842 194 L N 4.484 125.794 121.223 0.146 0.000 2.404 194 L HA 0.271 4.611 4.340 0.000 0.000 0.277 194 L C 1.714 178.675 176.870 0.153 0.000 1.184 194 L CA 0.352 55.298 54.840 0.177 0.000 1.013 194 L CB -0.779 41.249 42.059 -0.052 0.000 1.318 194 L HN 0.580 nan 8.230 nan 0.000 0.435 195 G N 4.626 113.583 108.800 0.261 0.000 2.649 195 G HA2 -0.294 3.666 3.960 0.000 0.000 0.220 195 G HA3 -0.294 3.666 3.960 0.000 0.000 0.220 195 G C -0.688 174.235 174.900 0.039 0.000 1.189 195 G CA 1.064 46.245 45.100 0.135 0.000 0.777 195 G HN 0.599 nan 8.290 nan 0.000 0.602 196 P HA -0.048 nan 4.420 nan 0.000 0.218 196 P C 1.874 179.140 177.300 -0.057 0.000 1.146 196 P CA 1.749 64.830 63.100 -0.032 0.000 0.813 196 P CB -0.129 31.541 31.700 -0.050 0.000 0.778 197 V N -5.817 114.057 119.914 -0.067 0.000 3.578 197 V HA 0.245 4.365 4.120 0.000 0.000 0.290 197 V C 0.530 176.593 176.094 -0.052 0.000 1.376 197 V CA 0.175 62.413 62.300 -0.104 0.000 1.083 197 V CB -0.726 30.967 31.823 -0.217 0.000 0.911 197 V HN -0.139 nan 8.190 nan 0.000 0.433 198 L N 0.964 122.179 121.223 -0.013 0.000 2.332 198 L HA 0.543 4.883 4.340 0.000 0.000 0.269 198 L C 0.115 176.976 176.870 -0.015 0.000 1.016 198 L CA -0.681 54.161 54.840 0.003 0.000 0.809 198 L CB 1.218 43.303 42.059 0.045 0.000 1.280 198 L HN 0.094 nan 8.230 nan 0.000 0.447 199 N N 1.755 120.440 118.700 -0.025 0.000 2.401 199 N HA 0.075 4.815 4.740 0.000 0.000 0.255 199 N C 0.571 176.067 175.510 -0.022 0.000 1.110 199 N CA -0.208 52.824 53.050 -0.029 0.000 0.949 199 N CB 1.071 39.534 38.487 -0.040 0.000 1.110 199 N HN 0.559 nan 8.380 nan 0.000 0.490 200 M N 1.787 121.378 119.600 -0.016 0.000 2.229 200 M HA -0.102 4.378 4.480 0.000 0.000 0.264 200 M C 0.754 177.048 176.300 -0.010 0.000 1.063 200 M CA 1.037 56.331 55.300 -0.011 0.000 1.114 200 M CB -0.537 32.055 32.600 -0.013 0.000 1.387 200 M HN 0.475 nan 8.290 nan 0.000 0.420 201 D N 0.458 120.855 120.400 -0.005 0.000 2.144 201 D HA -0.105 4.535 4.640 0.000 0.000 0.200 201 D C 1.982 178.292 176.300 0.017 0.000 0.978 201 D CA 1.089 55.094 54.000 0.008 0.000 0.833 201 D CB -0.051 40.754 40.800 0.010 0.000 0.961 201 D HN 0.383 nan 8.370 nan 0.000 0.470 202 K N 0.048 120.445 120.400 -0.004 0.000 2.155 202 K HA -0.053 4.267 4.320 0.000 0.000 0.203 202 K C 2.013 178.616 176.600 0.006 0.000 1.052 202 K CA 0.137 56.419 56.287 -0.008 0.000 0.948 202 K CB 0.003 32.466 32.500 -0.061 0.000 0.728 202 K HN 0.015 nan 8.250 nan 0.000 0.448 203 L N 1.999 123.206 121.223 -0.028 0.000 2.056 203 L HA -0.152 4.188 4.340 0.000 0.000 0.207 203 L C 1.766 178.549 176.870 -0.145 0.000 1.078 203 L CA 1.812 56.599 54.840 -0.089 0.000 0.749 203 L CB -0.157 41.821 42.059 -0.136 0.000 0.901 203 L HN -0.037 nan 8.230 nan 0.000 0.433 204 K N -1.032 119.339 120.400 -0.047 0.000 2.097 204 K HA -0.237 4.083 4.320 0.000 0.000 0.206 204 K C 2.163 178.944 176.600 0.302 0.000 1.049 204 K CA 1.510 57.826 56.287 0.047 0.000 0.933 204 K CB -0.184 32.282 32.500 -0.056 0.000 0.717 204 K HN 0.269 nan 8.250 nan 0.000 0.442 205 Q N 0.516 120.444 119.800 0.214 0.000 2.124 205 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 205 Q C 1.747 177.908 176.000 0.268 0.000 0.977 205 Q CA 1.481 57.420 55.803 0.227 0.000 0.850 205 Q CB -0.305 28.521 28.738 0.147 0.000 0.901 205 Q HN 0.343 nan 8.270 nan 0.000 0.429 206 F N -0.469 119.548 119.950 0.111 0.000 2.134 206 F HA -0.156 4.371 4.527 0.000 0.000 0.299 206 F C 1.391 177.392 175.800 0.335 0.000 1.097 206 F CA 1.139 59.237 58.000 0.163 0.000 1.264 206 F CB -0.332 38.742 39.000 0.123 0.000 1.001 206 F HN 0.082 nan 8.300 nan 0.000 0.479 207 F N 0.218 120.233 119.950 0.109 0.000 2.134 207 F HA -0.139 4.388 4.527 0.000 0.000 0.299 207 F C 2.272 178.108 175.800 0.060 0.000 1.097 207 F CA 1.052 59.058 58.000 0.011 0.000 1.264 207 F CB -1.499 37.667 39.000 0.278 0.000 1.001 207 F HN 0.112 nan 8.300 nan 0.000 0.479 208 L N 0.394 121.857 121.223 0.400 0.000 2.046 208 L HA -0.182 4.158 4.340 0.000 0.000 0.208 208 L C 1.951 178.908 176.870 0.145 0.000 1.077 208 L CA 1.864 56.824 54.840 0.201 0.000 0.747 208 L CB -0.993 41.190 42.059 0.207 0.000 0.896 208 L HN -0.053 nan 8.230 nan 0.000 0.432 209 D N -0.497 119.974 120.400 0.119 0.000 2.117 209 D HA -0.127 4.514 4.640 0.000 0.000 0.197 209 D C 2.107 178.436 176.300 0.047 0.000 0.987 209 D CA 1.393 55.441 54.000 0.080 0.000 0.829 209 D CB -0.502 40.353 40.800 0.092 0.000 0.961 209 D HN 0.498 nan 8.370 nan 0.000 0.460 210 G N -0.244 108.542 108.800 -0.022 0.000 2.421 210 G HA2 -0.310 3.650 3.960 0.000 0.000 0.216 210 G HA3 -0.310 3.650 3.960 0.000 0.000 0.216 210 G C 1.621 176.513 174.900 -0.013 0.000 1.171 210 G CA 0.744 45.868 45.100 0.041 0.000 0.775 210 G HN 0.314 nan 8.290 nan 0.000 0.543 211 Y N 2.023 122.229 120.300 -0.157 0.000 2.097 211 Y HA -0.180 4.371 4.550 0.000 0.000 0.282 211 Y C 2.728 178.482 175.900 -0.244 0.000 1.152 211 Y CA 2.201 60.146 58.100 -0.259 0.000 1.136 211 Y CB -0.225 38.084 38.460 -0.251 0.000 0.975 211 Y HN 0.127 nan 8.280 nan 0.000 0.498 212 N N -0.362 118.314 118.700 -0.041 0.000 2.120 212 N HA -0.194 4.546 4.740 0.000 0.000 0.188 212 N C 2.172 177.575 175.510 -0.178 0.000 1.024 212 N CA 1.422 54.414 53.050 -0.098 0.000 0.852 212 N CB -0.745 37.770 38.487 0.047 0.000 1.003 212 N HN 0.401 nan 8.380 nan 0.000 0.424 213 S N 0.680 116.322 115.700 -0.098 0.000 2.370 213 S HA -0.084 4.387 4.470 0.000 0.000 0.226 213 S C 1.879 176.357 174.600 -0.203 0.000 1.033 213 S CA 0.698 58.880 58.200 -0.031 0.000 1.011 213 S CB -0.304 63.005 63.200 0.182 0.000 0.852 213 S HN 0.229 nan 8.310 nan 0.000 0.457 214 L N 2.161 123.009 121.223 -0.625 0.000 2.017 214 L HA 0.049 4.389 4.340 0.000 0.000 0.208 214 L C 2.491 179.006 176.870 -0.592 0.000 1.073 214 L CA 1.765 55.995 54.840 -1.016 0.000 0.745 214 L CB -0.695 40.455 42.059 -1.516 0.000 0.894 214 L HN 0.184 nan 8.230 nan 0.000 0.432 215 R N -0.473 119.661 120.500 -0.609 0.000 2.115 215 R HA -0.115 4.225 4.340 0.000 0.000 0.230 215 R C 2.160 178.324 176.300 -0.227 0.000 1.111 215 R CA 1.325 57.158 56.100 -0.446 0.000 0.976 215 R CB -0.575 29.400 30.300 -0.541 0.000 0.870 215 R HN 0.613 nan 8.270 nan 0.000 0.445 216 Q N -0.078 119.609 119.800 -0.188 0.000 2.291 216 Q HA -0.098 4.242 4.340 0.000 0.000 0.206 216 Q C 1.685 177.641 176.000 -0.073 0.000 0.976 216 Q CA 1.837 57.584 55.803 -0.093 0.000 0.875 216 Q CB -0.066 28.636 28.738 -0.060 0.000 0.927 216 Q HN 0.459 nan 8.270 nan 0.000 0.450 217 T N -4.039 110.457 114.554 -0.097 0.000 3.118 217 T HA 0.161 4.511 4.350 0.000 0.000 0.260 217 T C 1.327 175.994 174.700 -0.055 0.000 1.139 217 T CA 0.618 62.681 62.100 -0.062 0.000 1.085 217 T CB 0.352 69.187 68.868 -0.056 0.000 0.934 217 T HN 0.416 nan 8.240 nan 0.000 0.518 218 G N 0.646 109.407 108.800 -0.065 0.000 2.157 218 G HA2 -0.235 3.725 3.960 0.000 0.000 0.239 218 G HA3 -0.235 3.725 3.960 0.000 0.000 0.239 218 G C 0.145 175.025 174.900 -0.034 0.000 0.982 218 G CA 0.187 45.269 45.100 -0.030 0.000 0.650 218 G HN 0.914 nan 8.290 nan 0.000 0.527 219 S N -0.388 115.252 115.700 -0.100 0.000 2.565 219 S HA 0.495 4.965 4.470 0.000 0.000 0.276 219 S C 1.485 176.013 174.600 -0.120 0.000 1.326 219 S CA 0.401 58.535 58.200 -0.111 0.000 1.045 219 S CB 1.467 64.548 63.200 -0.198 0.000 0.918 219 S HN 1.559 nan 8.310 nan 0.000 0.505 220 V N 2.062 121.956 119.914 -0.034 0.000 3.319 220 V HA 0.355 4.475 4.120 0.000 0.000 0.317 220 V C 0.539 176.600 176.094 -0.055 0.000 1.411 220 V CA -0.347 61.968 62.300 0.025 0.000 1.112 220 V CB -0.585 31.406 31.823 0.279 0.000 1.031 220 V HN 0.721 nan 8.190 nan 0.000 0.448 221 T N 4.196 118.691 114.554 -0.099 0.000 2.916 221 T HA 0.283 4.633 4.350 0.000 0.000 0.303 221 T C -2.375 172.241 174.700 -0.141 0.000 1.025 221 T CA -0.114 61.953 62.100 -0.055 0.000 1.142 221 T CB 0.814 69.649 68.868 -0.056 0.000 0.947 221 T HN 0.335 nan 8.240 nan 0.000 0.544 222 P HA 0.150 nan 4.420 nan 0.000 0.268 222 P C -0.753 176.420 177.300 -0.211 0.000 1.204 222 P CA -0.262 62.787 63.100 -0.084 0.000 0.768 222 P CB 0.407 32.137 31.700 0.051 0.000 0.842 223 V N 5.589 125.346 119.914 -0.261 0.000 2.432 223 V HA 0.218 4.338 4.120 0.000 0.000 0.275 223 V C 0.347 176.204 176.094 -0.395 0.000 1.043 223 V CA -0.316 61.803 62.300 -0.302 0.000 0.925 223 V CB 0.773 32.464 31.823 -0.219 0.000 0.985 223 V HN 0.354 nan 8.190 nan 0.000 0.466 224 I N 6.663 126.933 120.570 -0.500 0.000 2.339 224 I HA 0.477 4.647 4.170 0.000 0.000 0.290 224 I C -0.017 175.736 176.117 -0.607 0.000 0.994 224 I CA -0.483 60.427 61.300 -0.651 0.000 1.191 224 I CB 1.344 38.730 38.000 -1.025 0.000 1.343 224 I HN 0.563 nan 8.210 nan 0.000 0.458 225 I N 3.002 123.165 120.570 -0.679 0.000 2.404 225 I HA 0.478 4.648 4.170 0.000 0.000 0.293 225 I C 0.178 175.870 176.117 -0.707 0.000 0.992 225 I CA -0.637 60.131 61.300 -0.887 0.000 1.149 225 I CB 1.899 39.151 38.000 -1.246 0.000 1.315 225 I HN 0.518 nan 8.210 nan 0.000 0.446 226 H N 5.463 124.179 119.070 -0.589 0.000 2.615 226 H HA 0.065 4.621 4.556 0.000 0.000 0.363 226 H C 0.055 175.090 175.328 -0.488 0.000 1.148 226 H CA 0.177 55.935 56.048 -0.483 0.000 1.401 226 H CB 1.746 31.285 29.762 -0.372 0.000 1.461 226 H HN 0.926 nan 8.280 nan 0.000 0.588 227 D N 2.636 122.270 120.400 -1.276 0.000 2.378 227 D HA -0.021 4.619 4.640 0.000 0.000 0.227 227 D C 1.088 177.353 176.300 -0.057 0.000 1.012 227 D CA 0.657 54.330 54.000 -0.545 0.000 0.905 227 D CB -0.338 40.320 40.800 -0.236 0.000 0.895 227 D HN 0.686 nan 8.370 nan 0.000 0.532 228 A N -0.853 121.841 122.820 -0.211 0.000 2.826 228 A HA -0.226 4.094 4.320 0.000 0.000 0.274 228 A C 0.828 178.532 177.584 0.200 0.000 1.443 228 A CA 0.686 52.817 52.037 0.157 0.000 0.833 228 A CB -2.800 16.414 19.000 0.356 0.000 1.023 228 A HN 0.496 nan 8.150 nan 0.000 0.600 229 F N -3.435 116.576 119.950 0.103 0.000 3.057 229 F HA -0.253 4.274 4.527 0.000 0.000 0.287 229 F C 0.928 176.725 175.800 -0.004 0.000 0.834 229 F CA 1.414 59.458 58.000 0.073 0.000 1.147 229 F CB -1.981 37.089 39.000 0.117 0.000 1.245 229 F HN 0.634 nan 8.300 nan 0.000 0.509 230 Q N 0.522 120.353 119.800 0.052 0.000 2.256 230 Q HA 0.630 4.970 4.340 0.000 0.000 0.232 230 Q C 0.708 176.698 176.000 -0.016 0.000 0.965 230 Q CA -0.280 55.451 55.803 -0.119 0.000 0.908 230 Q CB 1.306 29.714 28.738 -0.550 0.000 1.209 230 Q HN 0.243 nan 8.270 nan 0.000 0.489 231 V N -1.488 118.432 119.914 0.009 0.000 3.096 231 V HA 0.167 4.287 4.120 0.000 0.000 0.306 231 V C 0.258 176.459 176.094 0.178 0.000 1.088 231 V CA -0.631 61.728 62.300 0.099 0.000 1.129 231 V CB -0.252 31.665 31.823 0.157 0.000 1.014 231 V HN 0.455 nan 8.190 nan 0.000 0.486 232 F N 2.740 122.810 119.950 0.200 0.000 2.629 232 F HA 0.461 4.988 4.527 0.000 0.000 0.377 232 F C 1.691 177.633 175.800 0.237 0.000 1.101 232 F CA 1.784 59.909 58.000 0.208 0.000 1.301 232 F CB 0.138 39.241 39.000 0.171 0.000 1.062 232 F HN 1.122 nan 8.300 nan 0.000 0.583 233 G N 2.329 111.432 108.800 0.505 0.000 2.225 233 G HA2 -0.424 3.536 3.960 0.000 0.000 0.254 233 G HA3 -0.424 3.536 3.960 0.000 0.000 0.254 233 G C 1.035 176.095 174.900 0.268 0.000 0.988 233 G CA 0.448 45.757 45.100 0.349 0.000 0.625 233 G HN 0.737 nan 8.290 nan 0.000 0.527 234 Y N 0.158 120.521 120.300 0.105 0.000 2.207 234 Y HA -0.012 4.538 4.550 0.000 0.000 0.287 234 Y C 2.216 177.978 175.900 -0.230 0.000 1.156 234 Y CA 2.520 60.529 58.100 -0.153 0.000 1.182 234 Y CB -0.167 38.066 38.460 -0.378 0.000 0.979 234 Y HN 0.398 nan 8.280 nan 0.000 0.521 235 W N 0.269 121.727 121.300 0.262 0.000 3.353 235 W HA 0.103 4.763 4.660 0.000 0.000 0.304 235 W C 1.640 178.339 176.519 0.300 0.000 1.273 235 W CA -0.129 57.357 57.345 0.236 0.000 1.773 235 W CB -0.238 29.378 29.460 0.260 0.000 1.095 235 W HN -0.032 nan 8.180 nan 0.000 0.676 236 N N 1.464 120.367 118.700 0.338 0.000 2.137 236 N HA -0.188 4.552 4.740 0.000 0.000 0.190 236 N C 1.233 176.813 175.510 0.117 0.000 1.017 236 N CA 1.618 54.786 53.050 0.198 0.000 0.859 236 N CB -0.613 37.938 38.487 0.108 0.000 1.002 236 N HN 0.301 nan 8.380 nan 0.000 0.428 237 N N -0.461 118.311 118.700 0.120 0.000 2.276 237 N HA -0.012 4.729 4.740 0.000 0.000 0.212 237 N C -0.729 174.906 175.510 0.207 0.000 1.127 237 N CA -0.290 52.814 53.050 0.090 0.000 0.834 237 N CB -0.490 38.007 38.487 0.017 0.000 1.014 237 N HN 0.066 nan 8.380 nan 0.000 0.491 238 F N 1.069 121.124 119.950 0.176 0.000 2.520 238 F HA 0.470 4.997 4.527 0.000 0.000 0.322 238 F C 0.235 176.151 175.800 0.192 0.000 1.103 238 F CA -1.376 56.742 58.000 0.197 0.000 0.926 238 F CB 1.003 40.222 39.000 0.366 0.000 1.154 238 F HN -0.021 nan 8.300 nan 0.000 0.453 239 L N 4.163 125.034 121.223 -0.587 0.000 3.755 239 L HA -0.210 4.130 4.340 0.000 0.000 0.587 239 L C -0.357 176.422 176.870 -0.152 0.000 1.235 239 L CA 0.747 55.250 54.840 -0.561 0.000 0.876 239 L CB -1.820 39.810 42.059 -0.715 0.000 1.431 239 L HN 0.838 nan 8.230 nan 0.000 0.840 240 T N -4.183 110.285 114.554 -0.142 0.000 2.940 240 T HA 0.576 4.926 4.350 0.000 0.000 0.288 240 T C 1.114 175.762 174.700 -0.087 0.000 1.033 240 T CA -0.523 61.521 62.100 -0.094 0.000 1.033 240 T CB 2.403 71.217 68.868 -0.089 0.000 1.079 240 T HN -0.072 nan 8.240 nan 0.000 0.496 241 V N 1.681 121.547 119.914 -0.081 0.000 2.392 241 V HA -0.147 3.973 4.120 0.000 0.000 0.249 241 V C 3.060 179.132 176.094 -0.037 0.000 1.059 241 V CA 2.421 64.697 62.300 -0.040 0.000 1.051 241 V CB -1.472 30.309 31.823 -0.069 0.000 0.658 241 V HN 1.096 nan 8.190 nan 0.000 0.455 242 A N -0.539 122.250 122.820 -0.052 0.000 2.024 242 A HA -0.239 4.081 4.320 0.000 0.000 0.220 242 A C 1.941 179.507 177.584 -0.030 0.000 1.164 242 A CA 1.870 53.884 52.037 -0.039 0.000 0.643 242 A CB -0.357 18.619 19.000 -0.040 0.000 0.806 242 A HN 0.679 nan 8.150 nan 0.000 0.451 243 E N -1.704 118.473 120.200 -0.039 0.000 2.501 243 E HA 0.346 4.696 4.350 0.000 0.000 0.200 243 E C 0.836 177.431 176.600 -0.009 0.000 1.016 243 E CA 0.150 56.530 56.400 -0.034 0.000 0.921 243 E CB 0.086 29.747 29.700 -0.066 0.000 1.034 243 E HN 0.665 nan 8.360 nan 0.000 0.468 244 G N 1.938 110.750 108.800 0.021 0.000 2.160 244 G HA2 -0.334 3.626 3.960 0.000 0.000 0.251 244 G HA3 -0.334 3.626 3.960 0.000 0.000 0.251 244 G C -0.045 174.985 174.900 0.216 0.000 1.008 244 G CA 0.109 45.269 45.100 0.099 0.000 0.724 244 G HN 0.276 nan 8.290 nan 0.000 0.514 245 Q N -0.172 119.670 119.800 0.071 0.000 2.290 245 Q HA 0.650 4.990 4.340 0.000 0.000 0.259 245 Q C 0.277 176.312 176.000 0.058 0.000 0.941 245 Q CA -0.706 55.042 55.803 -0.092 0.000 0.912 245 Q CB 1.448 29.841 28.738 -0.575 0.000 1.244 245 Q HN 0.600 nan 8.270 nan 0.000 0.441 246 W N 1.051 122.369 121.300 0.030 0.000 3.075 246 W HA 0.476 5.136 4.660 0.000 0.000 0.334 246 W C -0.909 175.669 176.519 0.097 0.000 1.243 246 W CA -1.178 56.173 57.345 0.010 0.000 1.170 246 W CB 0.523 29.991 29.460 0.014 0.000 1.452 246 W HN 0.623 nan 8.180 nan 0.000 0.572 247 N N 0.507 119.307 118.700 0.166 0.000 2.726 247 N HA -0.150 4.591 4.740 0.000 0.000 0.253 247 N C -1.410 174.085 175.510 -0.025 0.000 1.059 247 N CA 0.655 53.795 53.050 0.149 0.000 0.701 247 N CB -1.278 37.197 38.487 -0.020 0.000 0.899 247 N HN 0.404 nan 8.380 nan 0.000 0.548 248 V N 0.390 120.278 119.914 -0.043 0.000 2.604 248 V HA 0.704 4.824 4.120 0.000 0.000 0.305 248 V C 0.277 176.288 176.094 -0.137 0.000 1.043 248 V CA -0.749 61.448 62.300 -0.171 0.000 0.888 248 V CB 2.438 34.100 31.823 -0.269 0.000 0.995 248 V HN 0.002 nan 8.190 nan 0.000 0.429 249 V N 4.653 124.411 119.914 -0.261 0.000 2.709 249 V HA 0.516 4.636 4.120 0.000 0.000 0.308 249 V C -0.424 175.464 176.094 -0.343 0.000 1.062 249 V CA -0.732 61.443 62.300 -0.208 0.000 0.901 249 V CB 2.316 33.972 31.823 -0.277 0.000 1.003 249 V HN 0.576 nan 8.190 nan 0.000 0.425 250 V N 2.815 122.571 119.914 -0.262 0.000 2.439 250 V HA 0.370 4.490 4.120 0.000 0.000 0.282 250 V C -0.370 175.494 176.094 -0.384 0.000 1.039 250 V CA -0.335 61.710 62.300 -0.426 0.000 0.913 250 V CB 1.755 33.347 31.823 -0.385 0.000 0.983 250 V HN 0.951 nan 8.190 nan 0.000 0.460 251 D N 3.507 123.656 120.400 -0.418 0.000 2.317 251 D HA 0.234 4.874 4.640 0.000 0.000 0.234 251 D C -0.421 175.647 176.300 -0.387 0.000 1.112 251 D CA -0.220 53.675 54.000 -0.175 0.000 0.840 251 D CB 0.415 41.232 40.800 0.028 0.000 1.078 251 D HN 0.506 nan 8.370 nan 0.000 0.486 252 H N 3.047 122.052 119.070 -0.109 0.000 2.467 252 H HA 0.298 4.854 4.556 0.000 0.000 0.326 252 H C -0.187 174.973 175.328 -0.279 0.000 1.094 252 H CA -0.235 55.602 56.048 -0.352 0.000 1.253 252 H CB 0.842 30.403 29.762 -0.335 0.000 1.439 252 H HN 0.513 nan 8.280 nan 0.000 0.479 253 H N 2.540 121.427 119.070 -0.305 0.000 2.457 253 H HA 0.296 4.852 4.556 0.000 0.000 0.335 253 H C -0.221 174.794 175.328 -0.522 0.000 1.115 253 H CA -0.692 55.216 56.048 -0.234 0.000 1.219 253 H CB 1.383 31.225 29.762 0.134 0.000 1.471 253 H HN 0.520 nan 8.280 nan 0.000 0.491 254 H N 3.129 122.019 119.070 -0.300 0.000 2.744 254 H HA 0.218 4.774 4.556 0.000 0.000 0.339 254 H C -1.189 173.865 175.328 -0.456 0.000 1.004 254 H CA -0.391 55.309 56.048 -0.579 0.000 1.257 254 H CB 0.854 29.829 29.762 -1.312 0.000 1.552 254 H HN 0.628 nan 8.280 nan 0.000 0.522 255 Y N 0.223 120.786 120.300 0.439 0.000 2.615 255 Y HA 0.257 4.807 4.550 0.000 0.000 0.341 255 Y C 0.397 176.689 175.900 0.653 0.000 1.089 255 Y CA -0.694 57.749 58.100 0.573 0.000 1.049 255 Y CB 1.962 40.740 38.460 0.531 0.000 1.296 255 Y HN 0.426 nan 8.280 nan 0.000 0.470 256 Q N 1.207 121.427 119.800 0.699 0.000 2.215 256 Q HA 0.288 4.628 4.340 0.000 0.000 0.337 256 Q C -0.156 176.018 176.000 0.289 0.000 0.887 256 Q CA -0.029 56.090 55.803 0.527 0.000 1.134 256 Q CB 1.088 30.167 28.738 0.569 0.000 1.303 256 Q HN 0.605 nan 8.270 nan 0.000 0.421 257 V N -4.325 115.648 119.914 0.099 0.000 3.382 257 V HA 0.319 4.439 4.120 0.000 0.000 0.296 257 V C 0.318 176.240 176.094 -0.287 0.000 1.529 257 V CA -0.031 62.177 62.300 -0.154 0.000 1.048 257 V CB -0.175 31.443 31.823 -0.341 0.000 0.878 257 V HN 0.160 nan 8.190 nan 0.000 0.442 258 F N 2.944 123.015 119.950 0.201 0.000 2.730 258 F HA 0.676 5.203 4.527 0.000 0.000 0.295 258 F C 0.921 176.800 175.800 0.131 0.000 1.143 258 F CA 0.089 58.170 58.000 0.135 0.000 1.367 258 F CB 0.298 39.347 39.000 0.083 0.000 0.970 258 F HN 0.418 nan 8.300 nan 0.000 0.514 259 S N -2.496 113.348 115.700 0.239 0.000 2.547 259 S HA 0.544 5.014 4.470 0.000 0.000 0.270 259 S C 0.769 175.449 174.600 0.133 0.000 1.150 259 S CA -0.385 57.922 58.200 0.178 0.000 0.850 259 S CB 1.049 64.348 63.200 0.164 0.000 1.118 259 S HN 0.094 nan 8.310 nan 0.000 0.461 260 G N 0.996 109.854 108.800 0.096 0.000 2.418 260 G HA2 0.072 4.032 3.960 0.000 0.000 0.217 260 G HA3 0.072 4.032 3.960 0.000 0.000 0.217 260 G C 1.293 176.226 174.900 0.056 0.000 1.158 260 G CA 0.934 46.074 45.100 0.067 0.000 0.771 260 G HN 1.274 nan 8.290 nan 0.000 0.545 261 G N 0.534 109.369 108.800 0.059 0.000 2.418 261 G HA2 -0.134 3.826 3.960 0.000 0.000 0.217 261 G HA3 -0.134 3.826 3.960 0.000 0.000 0.217 261 G C 1.627 176.551 174.900 0.041 0.000 1.158 261 G CA 1.117 46.242 45.100 0.043 0.000 0.771 261 G HN 0.526 nan 8.290 nan 0.000 0.545 262 E N -0.053 120.201 120.200 0.090 0.000 2.072 262 E HA 0.004 4.354 4.350 0.000 0.000 0.191 262 E C 2.561 179.227 176.600 0.110 0.000 0.985 262 E CA 0.441 56.908 56.400 0.111 0.000 0.801 262 E CB -0.181 29.646 29.700 0.211 0.000 0.750 262 E HN 0.366 nan 8.360 nan 0.000 0.452 263 L N 0.963 122.267 121.223 0.135 0.000 2.131 263 L HA -0.145 4.195 4.340 0.000 0.000 0.210 263 L C 2.479 179.421 176.870 0.120 0.000 1.092 263 L CA 1.200 56.144 54.840 0.174 0.000 0.759 263 L CB -0.344 41.823 42.059 0.181 0.000 0.903 263 L HN 0.184 nan 8.230 nan 0.000 0.435 264 S N -1.057 114.659 115.700 0.026 0.000 2.562 264 S HA 0.022 4.492 4.470 0.000 0.000 0.221 264 S C 0.978 175.531 174.600 -0.077 0.000 0.975 264 S CA -0.343 57.843 58.200 -0.023 0.000 0.918 264 S CB -0.180 63.001 63.200 -0.032 0.000 0.772 264 S HN 0.267 nan 8.310 nan 0.000 0.531 265 R N 2.949 123.337 120.500 -0.186 0.000 2.623 265 R HA 0.184 4.524 4.340 0.000 0.000 0.271 265 R C 0.250 176.383 176.300 -0.277 0.000 1.043 265 R CA 0.062 55.962 56.100 -0.333 0.000 1.083 265 R CB 0.156 30.047 30.300 -0.682 0.000 0.974 265 R HN 0.625 nan 8.270 nan 0.000 0.436 266 N N 1.686 120.284 118.700 -0.171 0.000 2.317 266 N HA -0.059 4.681 4.740 0.000 0.000 0.245 266 N C 0.758 176.243 175.510 -0.041 0.000 1.294 266 N CA -0.375 52.631 53.050 -0.074 0.000 0.924 266 N CB 0.346 38.796 38.487 -0.061 0.000 1.186 266 N HN 0.541 nan 8.380 nan 0.000 0.495 267 I N -0.199 120.373 120.570 0.003 0.000 2.286 267 I HA -0.222 3.948 4.170 0.000 0.000 0.248 267 I C 1.320 177.414 176.117 -0.039 0.000 1.115 267 I CA 1.420 62.719 61.300 -0.002 0.000 1.392 267 I CB -0.632 37.320 38.000 -0.081 0.000 1.065 267 I HN 0.485 nan 8.210 nan 0.000 0.418 268 N N 0.815 119.477 118.700 -0.063 0.000 2.166 268 N HA -0.178 4.562 4.740 0.000 0.000 0.186 268 N C 1.397 176.860 175.510 -0.080 0.000 1.019 268 N CA 1.676 54.683 53.050 -0.072 0.000 0.856 268 N CB -0.452 37.995 38.487 -0.066 0.000 0.993 268 N HN 0.439 nan 8.380 nan 0.000 0.426 269 D N -0.036 120.300 120.400 -0.106 0.000 2.183 269 D HA -0.073 4.567 4.640 0.000 0.000 0.203 269 D C 1.776 177.985 176.300 -0.152 0.000 0.969 269 D CA 0.711 54.628 54.000 -0.138 0.000 0.842 269 D CB -0.306 40.392 40.800 -0.170 0.000 0.957 269 D HN 0.355 nan 8.370 nan 0.000 0.484 270 H N 0.330 119.317 119.070 -0.139 0.000 2.353 270 H HA -0.014 4.542 4.556 0.000 0.000 0.300 270 H C 2.338 177.593 175.328 -0.121 0.000 1.090 270 H CA 0.724 56.671 56.048 -0.169 0.000 1.327 270 H CB -0.076 29.491 29.762 -0.325 0.000 1.383 270 H HN 0.218 nan 8.280 nan 0.000 0.508 271 I N 0.066 120.648 120.570 0.020 0.000 2.202 271 I HA -0.230 3.940 4.170 0.000 0.000 0.242 271 I C 2.481 178.524 176.117 -0.124 0.000 1.091 271 I CA 0.832 62.107 61.300 -0.041 0.000 1.368 271 I CB -0.187 37.772 38.000 -0.068 0.000 1.058 271 I HN 0.068 nan 8.210 nan 0.000 0.410 272 S N 0.452 116.083 115.700 -0.115 0.000 2.359 272 S HA -0.167 4.303 4.470 0.000 0.000 0.224 272 S C 2.112 176.611 174.600 -0.168 0.000 1.035 272 S CA 1.373 59.503 58.200 -0.116 0.000 1.018 272 S CB -0.382 62.764 63.200 -0.090 0.000 0.876 272 S HN 0.225 nan 8.310 nan 0.000 0.448 273 V N 1.971 121.744 119.914 -0.234 0.000 2.295 273 V HA -0.232 3.888 4.120 0.000 0.000 0.246 273 V C 2.651 178.225 176.094 -0.867 0.000 1.049 273 V CA 1.748 63.799 62.300 -0.416 0.000 1.024 273 V CB -1.251 30.355 31.823 -0.361 0.000 0.648 273 V HN 0.555 nan 8.190 nan 0.000 0.447 274 A N -0.948 121.381 122.820 -0.819 0.000 1.908 274 A HA -0.272 4.048 4.320 0.000 0.000 0.218 274 A C 2.359 179.726 177.584 -0.362 0.000 1.181 274 A CA 2.297 53.828 52.037 -0.843 0.000 0.627 274 A CB -1.144 17.594 19.000 -0.437 0.000 0.818 274 A HN 0.610 nan 8.150 nan 0.000 0.445 275 c N -0.786 117.671 118.600 -0.238 0.000 2.429 275 c HA -0.090 4.480 4.570 0.000 0.000 0.277 275 c C 2.653 176.802 174.090 0.097 0.000 1.262 275 c CA 1.297 57.565 56.329 -0.101 0.000 1.733 275 c CB -1.688 40.715 42.510 -0.178 0.000 2.010 275 c HN 0.825 nan 8.230 nan 0.000 0.483 276 N N -0.261 118.494 118.700 0.092 0.000 2.223 276 N HA -0.136 4.604 4.740 0.000 0.000 0.185 276 N C 1.650 177.315 175.510 0.259 0.000 1.016 276 N CA 1.343 54.547 53.050 0.257 0.000 0.863 276 N CB -0.209 38.354 38.487 0.127 0.000 0.983 276 N HN 0.541 nan 8.380 nan 0.000 0.429 277 W N 0.719 122.084 121.300 0.109 0.000 2.338 277 W HA 0.087 4.747 4.660 0.000 0.000 0.304 277 W C 2.400 178.910 176.519 -0.015 0.000 1.212 277 W CA 1.242 58.620 57.345 0.055 0.000 1.264 277 W CB -1.407 28.009 29.460 -0.073 0.000 1.142 277 W HN 0.214 nan 8.180 nan 0.000 0.512 278 G N -0.903 108.039 108.800 0.236 0.000 2.404 278 G HA2 -0.244 3.716 3.960 0.000 0.000 0.215 278 G HA3 -0.244 3.716 3.960 0.000 0.000 0.215 278 G C 1.418 176.358 174.900 0.066 0.000 1.174 278 G CA 0.843 45.960 45.100 0.029 0.000 0.780 278 G HN 0.254 nan 8.290 nan 0.000 0.537 279 W N 1.176 122.623 121.300 0.245 0.000 2.338 279 W HA -0.012 4.649 4.660 0.000 0.000 0.304 279 W C 2.349 178.887 176.519 0.031 0.000 1.212 279 W CA 0.795 58.264 57.345 0.207 0.000 1.264 279 W CB 0.019 29.572 29.460 0.156 0.000 1.142 279 W HN 0.124 nan 8.180 nan 0.000 0.512 280 D N -0.331 120.104 120.400 0.058 0.000 2.183 280 D HA -0.075 4.565 4.640 0.000 0.000 0.203 280 D C 2.198 178.218 176.300 -0.467 0.000 0.969 280 D CA 1.541 55.365 54.000 -0.294 0.000 0.842 280 D CB -0.758 39.652 40.800 -0.651 0.000 0.957 280 D HN 0.115 nan 8.370 nan 0.000 0.484 281 A N 0.865 123.395 122.820 -0.484 0.000 1.969 281 A HA -0.175 4.145 4.320 0.000 0.000 0.218 281 A C 2.079 179.703 177.584 0.068 0.000 1.169 281 A CA 1.484 53.469 52.037 -0.086 0.000 0.635 281 A CB -0.303 18.816 19.000 0.198 0.000 0.810 281 A HN 0.045 nan 8.150 nan 0.000 0.445 282 K N 0.497 120.918 120.400 0.034 0.000 2.147 282 K HA -0.097 4.223 4.320 0.000 0.000 0.205 282 K C 1.644 178.282 176.600 0.063 0.000 1.049 282 K CA 1.704 57.988 56.287 -0.005 0.000 0.936 282 K CB -0.192 32.277 32.500 -0.052 0.000 0.722 282 K HN 0.515 nan 8.250 nan 0.000 0.446 283 K N 0.563 121.021 120.400 0.097 0.000 2.432 283 K HA 0.002 4.322 4.320 0.000 0.000 0.196 283 K C -0.032 176.640 176.600 0.119 0.000 1.038 283 K CA 0.317 56.669 56.287 0.108 0.000 0.986 283 K CB 0.140 32.707 32.500 0.112 0.000 0.782 283 K HN 0.279 nan 8.250 nan 0.000 0.485 284 E N 0.644 120.939 120.200 0.159 0.000 2.392 284 E HA -0.014 4.337 4.350 0.000 0.000 0.259 284 E C 0.698 177.377 176.600 0.132 0.000 1.108 284 E CA 0.043 56.568 56.400 0.207 0.000 0.916 284 E CB 0.978 30.888 29.700 0.349 0.000 0.989 284 E HN 0.105 nan 8.360 nan 0.000 0.432 285 S N 0.952 116.698 115.700 0.077 0.000 2.556 285 S HA 0.040 4.510 4.470 0.000 0.000 0.216 285 S C 0.398 174.886 174.600 -0.187 0.000 0.970 285 S CA -0.168 57.990 58.200 -0.069 0.000 0.912 285 S CB 0.135 63.255 63.200 -0.134 0.000 0.790 285 S HN 0.405 nan 8.310 nan 0.000 0.504 286 H N -0.101 118.995 119.070 0.044 0.000 2.616 286 H HA 0.295 4.851 4.556 0.000 0.000 0.353 286 H C -0.339 175.036 175.328 0.078 0.000 1.170 286 H CA -0.788 55.240 56.048 -0.034 0.000 1.212 286 H CB 0.556 30.316 29.762 -0.003 0.000 1.653 286 H HN 0.285 nan 8.280 nan 0.000 0.537 287 W N 2.289 123.682 121.300 0.156 0.000 2.209 287 W HA -0.034 4.626 4.660 0.000 0.000 0.344 287 W C 0.488 177.056 176.519 0.082 0.000 1.285 287 W CA 0.188 57.592 57.345 0.098 0.000 1.267 287 W CB -0.538 28.918 29.460 -0.007 0.000 1.167 287 W HN 0.676 nan 8.180 nan 0.000 0.574 288 N N -0.407 118.507 118.700 0.357 0.000 2.331 288 N HA 0.660 5.400 4.740 0.000 0.000 0.280 288 N C -2.130 173.540 175.510 0.266 0.000 1.155 288 N CA -0.856 52.343 53.050 0.249 0.000 0.822 288 N CB 1.971 40.642 38.487 0.306 0.000 1.619 288 N HN -0.025 nan 8.380 nan 0.000 0.476 289 V N 0.002 120.056 119.914 0.233 0.000 2.709 289 V HA 0.786 4.906 4.120 0.000 0.000 0.308 289 V C -0.303 175.895 176.094 0.172 0.000 1.062 289 V CA -1.035 61.393 62.300 0.214 0.000 0.901 289 V CB 1.793 33.761 31.823 0.240 0.000 1.003 289 V HN 1.006 nan 8.190 nan 0.000 0.425 290 A N 2.743 125.590 122.820 0.045 0.000 2.666 290 A HA 0.516 4.837 4.320 0.000 0.000 0.301 290 A C 1.426 179.069 177.584 0.098 0.000 1.470 290 A CA 0.404 52.362 52.037 -0.133 0.000 1.159 290 A CB -0.206 18.210 19.000 -0.973 0.000 1.116 290 A HN 1.232 nan 8.150 nan 0.000 0.548 291 G N 1.268 110.233 108.800 0.274 0.000 2.534 291 G HA2 0.148 4.108 3.960 0.000 0.000 0.217 291 G HA3 0.148 4.108 3.960 0.000 0.000 0.217 291 G C 0.425 175.474 174.900 0.249 0.000 1.128 291 G CA 0.384 45.702 45.100 0.362 0.000 0.784 291 G HN 0.703 nan 8.290 nan 0.000 0.542 292 E N -0.779 119.483 120.200 0.103 0.000 2.352 292 E HA 0.465 4.815 4.350 0.000 0.000 0.280 292 E C -1.280 175.342 176.600 0.036 0.000 0.930 292 E CA -1.029 55.391 56.400 0.034 0.000 0.765 292 E CB 2.261 31.773 29.700 -0.313 0.000 1.219 292 E HN 0.340 nan 8.360 nan 0.000 0.434 293 W N 0.382 121.554 121.300 -0.213 0.000 2.986 293 W HA 0.538 5.198 4.660 0.000 0.000 0.345 293 W C -1.509 174.885 176.519 -0.209 0.000 1.191 293 W CA -0.569 56.537 57.345 -0.399 0.000 1.170 293 W CB 0.107 29.565 29.460 -0.003 0.000 1.438 293 W HN 0.644 nan 8.180 nan 0.000 0.567 294 S N -0.382 115.213 115.700 -0.175 0.000 2.790 294 S HA 0.745 5.216 4.470 0.000 0.000 0.292 294 S C -0.099 174.455 174.600 -0.076 0.000 1.197 294 S CA -0.071 57.700 58.200 -0.714 0.000 0.851 294 S CB 1.246 63.995 63.200 -0.751 0.000 1.217 294 S HN 1.497 nan 8.310 nan 0.000 0.526 295 A N -0.191 122.635 122.820 0.009 0.000 2.275 295 A HA 0.735 5.055 4.320 0.000 0.000 0.212 295 A C 1.102 178.744 177.584 0.097 0.000 1.201 295 A CA 0.332 52.489 52.037 0.199 0.000 0.843 295 A CB -1.112 18.039 19.000 0.251 0.000 0.873 295 A HN 1.486 nan 8.150 nan 0.000 0.492 296 A N -0.132 122.563 122.820 -0.207 0.000 2.524 296 A HA 0.490 4.810 4.320 0.000 0.000 0.250 296 A C 0.621 178.133 177.584 -0.120 0.000 1.078 296 A CA 0.069 51.944 52.037 -0.270 0.000 0.761 296 A CB -0.092 18.539 19.000 -0.614 0.000 1.012 296 A HN 0.459 nan 8.150 nan 0.000 0.500 297 L N 2.146 123.230 121.223 -0.232 0.000 2.766 297 L HA 0.180 4.520 4.340 0.000 0.000 0.242 297 L C 0.948 177.644 176.870 -0.290 0.000 1.136 297 L CA 0.619 55.230 54.840 -0.382 0.000 0.933 297 L CB 0.176 41.943 42.059 -0.487 0.000 1.241 297 L HN 0.929 nan 8.230 nan 0.000 0.522 298 T N -4.966 109.415 114.554 -0.288 0.000 2.865 298 T HA 0.287 4.637 4.350 0.000 0.000 0.294 298 T C -0.529 174.075 174.700 -0.159 0.000 1.119 298 T CA -0.648 61.226 62.100 -0.377 0.000 1.007 298 T CB 2.027 70.431 68.868 -0.773 0.000 1.225 298 T HN 0.067 nan 8.240 nan 0.000 0.515 299 D N -0.325 120.017 120.400 -0.096 0.000 2.738 299 D HA 0.183 4.823 4.640 0.000 0.000 0.246 299 D C 1.017 177.326 176.300 0.015 0.000 1.270 299 D CA -0.485 53.499 54.000 -0.027 0.000 0.833 299 D CB -0.971 39.808 40.800 -0.035 0.000 1.040 299 D HN 0.485 nan 8.370 nan 0.000 0.487 300 c N 0.438 119.034 118.600 -0.008 0.000 2.481 300 c HA 0.366 4.936 4.570 0.000 0.000 0.275 300 c C 1.555 175.678 174.090 0.055 0.000 1.419 300 c CA 0.083 56.421 56.329 0.014 0.000 1.773 300 c CB -1.175 41.307 42.510 -0.047 0.000 1.862 300 c HN 0.585 nan 8.230 nan 0.000 0.530 301 A N 1.500 124.391 122.820 0.118 0.000 2.546 301 A HA 0.158 4.478 4.320 0.000 0.000 0.243 301 A C 0.450 178.051 177.584 0.029 0.000 1.063 301 A CA 0.268 52.382 52.037 0.130 0.000 0.757 301 A CB 0.059 19.189 19.000 0.217 0.000 0.991 301 A HN 0.629 nan 8.150 nan 0.000 0.503 302 K N 2.583 122.971 120.400 -0.019 0.000 2.491 302 K HA -0.011 4.310 4.320 0.000 0.000 0.279 302 K C -0.468 176.106 176.600 -0.043 0.000 1.026 302 K CA 0.265 56.450 56.287 -0.169 0.000 1.070 302 K CB -0.028 32.235 32.500 -0.394 0.000 0.887 302 K HN 0.757 nan 8.250 nan 0.000 0.481 303 W N 2.255 123.528 121.300 -0.046 0.000 3.207 303 W HA -0.273 4.387 4.660 0.000 0.000 0.291 303 W C 0.795 177.222 176.519 -0.154 0.000 1.105 303 W CA 0.483 57.772 57.345 -0.093 0.000 0.612 303 W CB -2.345 27.068 29.460 -0.077 0.000 2.140 303 W HN 0.687 nan 8.180 nan 0.000 1.420 304 L N 1.818 122.994 121.223 -0.079 0.000 2.079 304 L HA -0.154 4.186 4.340 0.000 0.000 0.210 304 L C 1.921 178.594 176.870 -0.327 0.000 1.081 304 L CA 2.641 57.190 54.840 -0.485 0.000 0.752 304 L CB -0.646 41.111 42.059 -0.503 0.000 0.896 304 L HN -0.043 nan 8.230 nan 0.000 0.433 305 N N 0.175 118.752 118.700 -0.205 0.000 2.467 305 N HA 0.196 4.936 4.740 0.000 0.000 0.184 305 N C 0.668 176.029 175.510 -0.248 0.000 1.106 305 N CA 0.907 53.805 53.050 -0.254 0.000 0.892 305 N CB 0.328 38.538 38.487 -0.463 0.000 0.969 305 N HN 0.492 nan 8.380 nan 0.000 0.454 306 G N -0.531 108.165 108.800 -0.172 0.000 2.335 306 G HA2 -0.082 3.878 3.960 0.000 0.000 0.592 306 G HA3 -0.082 3.878 3.960 0.000 0.000 0.592 306 G C -0.956 173.816 174.900 -0.214 0.000 1.442 306 G CA -0.950 44.045 45.100 -0.175 0.000 0.976 306 G HN -0.054 nan 8.290 nan 0.000 0.652 307 V N 1.750 121.389 119.914 -0.458 0.000 2.694 307 V HA 0.247 4.367 4.120 0.000 0.000 0.306 307 V C 1.441 177.314 176.094 -0.369 0.000 1.054 307 V CA 1.554 63.322 62.300 -0.886 0.000 1.161 307 V CB 1.101 32.378 31.823 -0.910 0.000 0.916 307 V HN 1.647 nan 8.190 nan 0.000 0.490 308 N N 2.489 121.096 118.700 -0.154 0.000 2.782 308 N HA -0.185 4.555 4.740 0.000 0.000 0.251 308 N C -0.111 175.430 175.510 0.050 0.000 1.101 308 N CA 1.140 54.219 53.050 0.047 0.000 0.764 308 N CB -0.547 37.933 38.487 -0.012 0.000 1.122 308 N HN 0.819 nan 8.380 nan 0.000 0.561 309 R N -0.818 119.700 120.500 0.030 0.000 2.686 309 R HA 0.695 5.035 4.340 0.000 0.000 0.286 309 R C 0.878 177.133 176.300 -0.077 0.000 0.969 309 R CA -0.319 55.721 56.100 -0.101 0.000 0.898 309 R CB 1.470 31.512 30.300 -0.431 0.000 1.183 309 R HN 0.117 nan 8.270 nan 0.000 0.456 310 G N 0.535 109.311 108.800 -0.039 0.000 2.543 310 G HA2 0.574 4.534 3.960 0.000 0.000 0.267 310 G HA3 0.574 4.534 3.960 0.000 0.000 0.267 310 G C -0.970 173.932 174.900 0.003 0.000 1.406 310 G CA -0.542 44.580 45.100 0.037 0.000 1.048 310 G HN 0.594 nan 8.290 nan 0.000 0.548 311 A N -1.127 121.752 122.820 0.098 0.000 2.317 311 A HA 0.569 4.889 4.320 0.000 0.000 0.327 311 A C 1.211 178.918 177.584 0.206 0.000 1.178 311 A CA -0.603 51.511 52.037 0.129 0.000 0.817 311 A CB 1.177 20.246 19.000 0.116 0.000 1.189 311 A HN 0.646 nan 8.150 nan 0.000 0.489 312 R N 0.808 121.454 120.500 0.242 0.000 2.115 312 R HA -0.151 4.189 4.340 0.000 0.000 0.230 312 R C 1.295 177.681 176.300 0.143 0.000 1.111 312 R CA 1.717 57.943 56.100 0.209 0.000 0.976 312 R CB -0.304 30.119 30.300 0.205 0.000 0.870 312 R HN 0.865 nan 8.270 nan 0.000 0.445 313 Y N 2.569 122.873 120.300 0.008 0.000 2.207 313 Y HA -0.228 4.322 4.550 0.000 0.000 0.287 313 Y C 1.657 177.466 175.900 -0.152 0.000 1.156 313 Y CA 1.883 59.938 58.100 -0.075 0.000 1.182 313 Y CB 0.076 38.483 38.460 -0.089 0.000 0.979 313 Y HN 0.168 nan 8.280 nan 0.000 0.521 314 E N -1.095 119.115 120.200 0.016 0.000 2.496 314 E HA 0.272 4.622 4.350 0.000 0.000 0.200 314 E C 1.012 177.704 176.600 0.154 0.000 1.016 314 E CA 0.306 56.693 56.400 -0.021 0.000 0.962 314 E CB -0.088 29.689 29.700 0.128 0.000 1.071 314 E HN 0.333 nan 8.360 nan 0.000 0.457 315 G N 0.740 109.595 108.800 0.093 0.000 2.295 315 G HA2 -0.287 3.674 3.960 0.000 0.000 0.287 315 G HA3 -0.287 3.674 3.960 0.000 0.000 0.287 315 G C 0.551 175.534 174.900 0.137 0.000 1.055 315 G CA 0.200 45.375 45.100 0.125 0.000 0.922 315 G HN 0.643 nan 8.290 nan 0.000 0.503 316 A N -1.046 121.869 122.820 0.159 0.000 2.564 316 A HA 0.696 5.016 4.320 0.000 0.000 0.279 316 A C -0.094 177.643 177.584 0.254 0.000 1.232 316 A CA 0.426 52.566 52.037 0.171 0.000 0.950 316 A CB 0.639 19.731 19.000 0.154 0.000 1.138 316 A HN 1.571 nan 8.150 nan 0.000 0.526 317 Y N -1.580 118.761 120.300 0.069 0.000 2.565 317 Y HA 0.411 4.962 4.550 0.000 0.000 0.330 317 Y C -0.479 175.458 175.900 0.061 0.000 1.150 317 Y CA -0.674 57.465 58.100 0.065 0.000 1.055 317 Y CB 1.158 39.663 38.460 0.075 0.000 1.337 317 Y HN 0.225 nan 8.280 nan 0.000 0.457 318 D N 3.270 123.252 120.400 -0.697 0.000 2.837 318 D HA -0.251 4.389 4.640 0.000 0.000 0.230 318 D C -0.227 175.962 176.300 -0.184 0.000 1.152 318 D CA 1.797 55.489 54.000 -0.514 0.000 0.736 318 D CB -0.990 39.553 40.800 -0.429 0.000 1.084 318 D HN 0.727 nan 8.370 nan 0.000 0.429 319 N N -2.415 116.218 118.700 -0.111 0.000 2.710 319 N HA -0.227 4.514 4.740 0.000 0.000 0.249 319 N C -0.007 175.495 175.510 -0.012 0.000 1.059 319 N CA 1.287 54.312 53.050 -0.041 0.000 0.720 319 N CB -1.409 37.052 38.487 -0.044 0.000 0.983 319 N HN 0.614 nan 8.380 nan 0.000 0.544 320 A N 0.528 123.353 122.820 0.008 0.000 2.293 320 A HA 0.623 4.943 4.320 0.000 0.000 0.302 320 A C -1.747 175.857 177.584 0.033 0.000 1.119 320 A CA -1.079 50.973 52.037 0.025 0.000 0.823 320 A CB 0.708 19.737 19.000 0.047 0.000 1.097 320 A HN 0.041 nan 8.150 nan 0.000 0.491 321 P HA 0.108 nan 4.420 nan 0.000 0.275 321 P C -0.871 176.443 177.300 0.023 0.000 1.228 321 P CA -0.061 63.058 63.100 0.032 0.000 0.786 321 P CB 0.367 32.075 31.700 0.014 0.000 0.927 322 Y N 2.872 123.133 120.300 -0.065 0.000 2.717 322 Y HA 0.006 4.556 4.550 0.000 0.000 0.330 322 Y C 0.988 176.779 175.900 -0.180 0.000 1.217 322 Y CA 0.611 58.647 58.100 -0.108 0.000 1.506 322 Y CB 0.069 38.483 38.460 -0.077 0.000 1.268 322 Y HN 0.266 nan 8.280 nan 0.000 0.561 323 I N 3.764 123.800 120.570 -0.890 0.000 3.345 323 I HA 0.348 4.518 4.170 0.000 0.000 0.258 323 I C 1.088 176.477 176.117 -1.214 0.000 1.134 323 I CA 0.392 61.158 61.300 -0.889 0.000 1.457 323 I CB 0.325 37.756 38.000 -0.948 0.000 1.425 323 I HN 0.727 nan 8.210 nan 0.000 0.461 324 G N -0.109 107.710 108.800 -1.635 0.000 2.660 324 G HA2 0.443 4.403 3.960 0.000 0.000 0.290 324 G HA3 0.443 4.403 3.960 0.000 0.000 0.290 324 G C -1.349 173.256 174.900 -0.493 0.000 1.432 324 G CA -0.297 44.259 45.100 -0.907 0.000 0.807 324 G HN -0.065 nan 8.290 nan 0.000 0.485 325 S N -0.760 114.933 115.700 -0.011 0.000 2.548 325 S HA 0.208 4.678 4.470 0.000 0.000 0.277 325 S C 0.956 175.635 174.600 0.131 0.000 1.315 325 S CA -0.539 57.748 58.200 0.144 0.000 1.050 325 S CB 1.269 64.576 63.200 0.178 0.000 0.918 325 S HN 0.638 nan 8.310 nan 0.000 0.497 326 c N 2.290 120.969 118.600 0.132 0.000 2.485 326 c HA 0.003 4.573 4.570 0.000 0.000 0.278 326 c C 2.736 176.857 174.090 0.052 0.000 1.356 326 c CA 0.028 56.405 56.329 0.080 0.000 1.747 326 c CB -0.916 41.643 42.510 0.081 0.000 2.001 326 c HN 0.910 nan 8.230 nan 0.000 0.501 327 Q N 1.489 121.328 119.800 0.065 0.000 2.062 327 Q HA -0.177 4.163 4.340 0.000 0.000 0.209 327 Q C -0.570 175.468 176.000 0.063 0.000 0.996 327 Q CA 2.398 58.235 55.803 0.058 0.000 0.859 327 Q CB -1.200 27.572 28.738 0.056 0.000 0.920 327 Q HN 0.460 nan 8.270 nan 0.000 0.415 328 P HA -0.068 nan 4.420 nan 0.000 0.230 328 P C 0.225 177.584 177.300 0.098 0.000 1.158 328 P CA 1.062 64.201 63.100 0.066 0.000 0.769 328 P CB 0.078 31.799 31.700 0.034 0.000 0.807 329 L N -2.063 119.192 121.223 0.054 0.000 2.640 329 L HA 0.163 4.503 4.340 0.000 0.000 0.230 329 L C 1.867 178.945 176.870 0.346 0.000 1.123 329 L CA 0.002 54.889 54.840 0.080 0.000 0.900 329 L CB -0.306 41.587 42.059 -0.277 0.000 1.146 329 L HN -0.082 nan 8.230 nan 0.000 0.484 330 L N -0.550 120.802 121.223 0.215 0.000 2.217 330 L HA -0.007 4.333 4.340 0.000 0.000 0.211 330 L C 0.427 177.399 176.870 0.170 0.000 1.107 330 L CA 0.742 55.691 54.840 0.182 0.000 0.783 330 L CB -0.060 42.056 42.059 0.094 0.000 0.919 330 L HN 0.209 nan 8.230 nan 0.000 0.442 331 D N -0.365 120.132 120.400 0.161 0.000 2.425 331 D HA 0.140 4.780 4.640 0.000 0.000 0.240 331 D C 0.724 176.946 176.300 -0.129 0.000 1.080 331 D CA -0.304 53.710 54.000 0.024 0.000 0.836 331 D CB 1.651 42.465 40.800 0.023 0.000 1.125 331 D HN -0.001 nan 8.370 nan 0.000 0.525 332 I N 3.024 123.322 120.570 -0.453 0.000 2.335 332 I HA -0.267 3.903 4.170 0.000 0.000 0.251 332 I C 1.816 177.618 176.117 -0.525 0.000 1.129 332 I CA 1.571 62.250 61.300 -1.034 0.000 1.402 332 I CB 0.174 37.610 38.000 -0.940 0.000 1.069 332 I HN 0.468 nan 8.210 nan 0.000 0.424 333 S N -0.326 115.233 115.700 -0.236 0.000 2.447 333 S HA -0.191 4.279 4.470 0.000 0.000 0.233 333 S C 1.661 176.259 174.600 -0.004 0.000 1.006 333 S CA 0.819 58.961 58.200 -0.098 0.000 0.957 333 S CB -0.346 62.816 63.200 -0.062 0.000 0.773 333 S HN 0.647 nan 8.310 nan 0.000 0.507 334 Q N -0.509 119.322 119.800 0.051 0.000 2.319 334 Q HA 0.152 4.492 4.340 0.000 0.000 0.202 334 Q C -0.710 175.457 176.000 0.278 0.000 0.896 334 Q CA -0.389 55.499 55.803 0.141 0.000 0.942 334 Q CB 0.137 28.954 28.738 0.130 0.000 1.083 334 Q HN 0.575 nan 8.270 nan 0.000 0.510 335 W N 2.669 123.985 121.300 0.025 0.000 2.190 335 W HA 0.075 4.735 4.660 0.000 0.000 0.330 335 W C 1.023 177.572 176.519 0.050 0.000 1.299 335 W CA -1.092 56.278 57.345 0.043 0.000 1.215 335 W CB 0.268 29.784 29.460 0.095 0.000 1.147 335 W HN -0.045 nan 8.180 nan 0.000 0.563 336 S N 1.371 117.212 115.700 0.235 0.000 2.600 336 S HA 0.017 4.487 4.470 0.000 0.000 0.265 336 S C 0.882 175.587 174.600 0.176 0.000 1.325 336 S CA -0.311 57.982 58.200 0.154 0.000 1.002 336 S CB 1.152 64.403 63.200 0.086 0.000 0.921 336 S HN 0.486 nan 8.310 nan 0.000 0.554 337 D N 0.792 121.266 120.400 0.123 0.000 2.149 337 D HA -0.151 4.489 4.640 0.000 0.000 0.198 337 D C 1.744 178.104 176.300 0.099 0.000 0.990 337 D CA 1.714 55.780 54.000 0.110 0.000 0.839 337 D CB -0.345 40.502 40.800 0.078 0.000 0.948 337 D HN 0.898 nan 8.370 nan 0.000 0.460 338 E N -0.333 119.915 120.200 0.080 0.000 2.106 338 E HA -0.231 4.119 4.350 0.000 0.000 0.192 338 E C 1.955 178.580 176.600 0.042 0.000 0.984 338 E CA 0.879 57.310 56.400 0.051 0.000 0.806 338 E CB 0.007 29.729 29.700 0.038 0.000 0.750 338 E HN 0.277 nan 8.360 nan 0.000 0.458 339 H N 0.510 119.551 119.070 -0.048 0.000 2.389 339 H HA 0.026 4.582 4.556 0.000 0.000 0.299 339 H C 1.801 177.105 175.328 -0.040 0.000 1.081 339 H CA 1.705 57.662 56.048 -0.152 0.000 1.345 339 H CB 0.264 29.818 29.762 -0.347 0.000 1.393 339 H HN 0.044 nan 8.280 nan 0.000 0.520 340 K N -1.000 119.494 120.400 0.157 0.000 2.057 340 K HA -0.097 4.224 4.320 0.000 0.000 0.207 340 K C 2.097 178.737 176.600 0.067 0.000 1.049 340 K CA 1.765 58.175 56.287 0.204 0.000 0.931 340 K CB -0.012 32.621 32.500 0.222 0.000 0.714 340 K HN 0.244 nan 8.250 nan 0.000 0.440 341 T N 1.359 115.937 114.554 0.040 0.000 2.777 341 T HA -0.118 4.233 4.350 0.000 0.000 0.266 341 T C 1.220 175.830 174.700 -0.150 0.000 1.040 341 T CA 1.508 63.618 62.100 0.017 0.000 1.141 341 T CB -0.277 68.624 68.868 0.056 0.000 0.868 341 T HN 0.166 nan 8.240 nan 0.000 0.444 342 D N 0.901 121.187 120.400 -0.189 0.000 2.123 342 D HA -0.066 4.574 4.640 0.000 0.000 0.196 342 D C 2.341 178.483 176.300 -0.264 0.000 0.992 342 D CA 1.194 55.033 54.000 -0.268 0.000 0.833 342 D CB -0.591 40.032 40.800 -0.294 0.000 0.954 342 D HN 0.307 nan 8.370 nan 0.000 0.455 343 T N 0.302 114.697 114.554 -0.266 0.000 2.746 343 T HA -0.165 4.185 4.350 0.000 0.000 0.267 343 T C 1.959 176.635 174.700 -0.039 0.000 1.039 343 T CA 1.334 63.356 62.100 -0.130 0.000 1.142 343 T CB -0.028 68.814 68.868 -0.043 0.000 0.866 343 T HN 0.034 nan 8.240 nan 0.000 0.444 344 R N 1.182 121.656 120.500 -0.044 0.000 2.081 344 R HA 0.033 4.373 4.340 0.000 0.000 0.235 344 R C 2.446 178.688 176.300 -0.098 0.000 1.131 344 R CA 1.428 57.517 56.100 -0.018 0.000 0.960 344 R CB -0.200 30.176 30.300 0.126 0.000 0.856 344 R HN 0.284 nan 8.270 nan 0.000 0.436 345 R N -1.245 119.061 120.500 -0.324 0.000 2.091 345 R HA -0.194 4.146 4.340 0.000 0.000 0.238 345 R C 2.123 178.316 176.300 -0.178 0.000 1.136 345 R CA 1.731 57.550 56.100 -0.467 0.000 0.959 345 R CB -0.579 29.314 30.300 -0.679 0.000 0.856 345 R HN 0.294 nan 8.270 nan 0.000 0.437 346 Y N 1.314 121.463 120.300 -0.252 0.000 2.200 346 Y HA -0.105 4.445 4.550 0.000 0.000 0.290 346 Y C 1.921 177.746 175.900 -0.125 0.000 1.137 346 Y CA 0.980 58.971 58.100 -0.181 0.000 1.163 346 Y CB -0.249 38.105 38.460 -0.176 0.000 0.988 346 Y HN -0.067 nan 8.280 nan 0.000 0.518 347 I N -0.013 120.476 120.570 -0.135 0.000 2.179 347 I HA -0.309 3.861 4.170 0.000 0.000 0.242 347 I C 2.261 178.173 176.117 -0.342 0.000 1.088 347 I CA 1.812 62.981 61.300 -0.218 0.000 1.357 347 I CB -0.399 37.424 38.000 -0.296 0.000 1.051 347 I HN 0.243 nan 8.210 nan 0.000 0.409 348 E N 0.876 120.922 120.200 -0.256 0.000 2.077 348 E HA -0.215 4.135 4.350 0.000 0.000 0.193 348 E C 2.334 178.783 176.600 -0.251 0.000 0.989 348 E CA 1.275 57.542 56.400 -0.222 0.000 0.800 348 E CB -0.194 29.466 29.700 -0.067 0.000 0.746 348 E HN 0.521 nan 8.360 nan 0.000 0.452 349 A N 1.322 123.994 122.820 -0.246 0.000 1.902 349 A HA -0.256 4.064 4.320 0.000 0.000 0.217 349 A C 2.067 179.402 177.584 -0.415 0.000 1.181 349 A CA 1.393 53.271 52.037 -0.265 0.000 0.623 349 A CB -0.415 18.459 19.000 -0.211 0.000 0.818 349 A HN 0.178 nan 8.150 nan 0.000 0.443 350 Q N -0.488 118.955 119.800 -0.595 0.000 2.050 350 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 350 Q C 2.122 177.387 176.000 -1.225 0.000 0.980 350 Q CA 1.459 56.639 55.803 -1.039 0.000 0.840 350 Q CB -0.339 27.794 28.738 -1.008 0.000 0.898 350 Q HN 0.680 nan 8.270 nan 0.000 0.424 351 L N 0.814 121.513 121.223 -0.873 0.000 2.012 351 L HA -0.254 4.086 4.340 0.000 0.000 0.210 351 L C 1.904 178.582 176.870 -0.319 0.000 1.073 351 L CA 1.096 55.533 54.840 -0.672 0.000 0.748 351 L CB -0.468 41.293 42.059 -0.496 0.000 0.891 351 L HN 0.216 nan 8.230 nan 0.000 0.431 352 D N 0.075 120.330 120.400 -0.242 0.000 2.117 352 D HA -0.167 4.473 4.640 0.000 0.000 0.197 352 D C 2.227 178.478 176.300 -0.080 0.000 0.987 352 D CA 1.561 55.526 54.000 -0.059 0.000 0.829 352 D CB -0.109 40.703 40.800 0.020 0.000 0.961 352 D HN 0.331 nan 8.370 nan 0.000 0.460 353 A N 0.280 122.989 122.820 -0.186 0.000 1.933 353 A HA -0.147 4.173 4.320 0.000 0.000 0.218 353 A C 1.866 179.373 177.584 -0.129 0.000 1.175 353 A CA 1.013 52.893 52.037 -0.262 0.000 0.628 353 A CB -0.727 18.106 19.000 -0.278 0.000 0.814 353 A HN 0.128 nan 8.150 nan 0.000 0.444 354 F N 0.177 120.102 119.950 -0.042 0.000 2.293 354 F HA 0.059 4.586 4.527 0.000 0.000 0.297 354 F C 2.236 178.132 175.800 0.159 0.000 1.089 354 F CA 0.595 58.640 58.000 0.076 0.000 1.377 354 F CB -0.806 38.229 39.000 0.058 0.000 1.051 354 F HN 0.307 nan 8.300 nan 0.000 0.511 355 E N -1.045 119.352 120.200 0.329 0.000 2.338 355 E HA -0.227 4.123 4.350 0.000 0.000 0.197 355 E C 1.727 178.417 176.600 0.149 0.000 1.007 355 E CA 0.550 57.111 56.400 0.268 0.000 0.849 355 E CB -0.368 29.495 29.700 0.273 0.000 0.774 355 E HN 0.400 nan 8.360 nan 0.000 0.506 356 Y N 1.982 122.188 120.300 -0.156 0.000 2.333 356 Y HA -0.197 4.353 4.550 0.000 0.000 0.290 356 Y C 1.893 177.712 175.900 -0.135 0.000 1.144 356 Y CA 1.447 59.355 58.100 -0.321 0.000 1.228 356 Y CB -0.144 37.788 38.460 -0.881 0.000 0.985 356 Y HN 0.048 nan 8.280 nan 0.000 0.542 357 T N -4.639 109.923 114.554 0.013 0.000 2.121 357 T HA 0.364 4.714 4.350 0.000 0.000 0.197 357 T C 1.839 176.612 174.700 0.122 0.000 0.822 357 T CA 0.037 62.158 62.100 0.036 0.000 1.195 357 T CB -0.367 68.570 68.868 0.113 0.000 3.009 357 T HN 0.009 nan 8.240 nan 0.000 0.449 358 G N -0.063 108.846 108.800 0.182 0.000 2.650 358 G HA2 0.457 4.417 3.960 0.000 0.000 0.214 358 G HA3 0.457 4.417 3.960 0.000 0.000 0.214 358 G C 0.875 175.849 174.900 0.123 0.000 1.136 358 G CA 0.397 45.605 45.100 0.180 0.000 0.789 358 G HN 1.458 nan 8.290 nan 0.000 0.536 359 G N -1.075 107.819 108.800 0.158 0.000 2.352 359 G HA2 0.187 4.147 3.960 0.000 0.000 0.324 359 G HA3 0.187 4.147 3.960 0.000 0.000 0.324 359 G C -0.906 174.104 174.900 0.184 0.000 1.249 359 G CA -0.367 44.786 45.100 0.088 0.000 1.053 359 G HN 0.929 nan 8.290 nan 0.000 0.492 360 W N -1.570 119.784 121.300 0.090 0.000 3.137 360 W HA 0.663 5.323 4.660 0.000 0.000 0.324 360 W C -1.258 175.441 176.519 0.300 0.000 1.253 360 W CA -1.069 56.384 57.345 0.180 0.000 1.183 360 W CB 1.310 30.979 29.460 0.348 0.000 1.424 360 W HN 0.944 nan 8.180 nan 0.000 0.566 361 V N 2.808 123.183 119.914 0.767 0.000 2.462 361 V HA 0.204 4.324 4.120 0.000 0.000 0.288 361 V C -0.633 175.846 176.094 0.643 0.000 1.020 361 V CA -0.569 62.072 62.300 0.568 0.000 0.857 361 V CB 1.245 33.222 31.823 0.257 0.000 1.013 361 V HN 0.477 nan 8.190 nan 0.000 0.431 362 F N 5.020 125.227 119.950 0.428 0.000 2.484 362 F HA 0.346 4.873 4.527 0.000 0.000 0.360 362 F C 0.021 175.842 175.800 0.035 0.000 1.101 362 F CA -0.003 57.890 58.000 -0.179 0.000 1.251 362 F CB 0.636 39.599 39.000 -0.062 0.000 1.132 362 F HN 0.633 nan 8.300 nan 0.000 0.570 363 W N 8.514 129.503 121.300 -0.519 0.000 2.291 363 W HA 0.467 5.127 4.660 0.000 0.000 0.312 363 W C -1.079 175.430 176.519 -0.016 0.000 1.061 363 W CA -0.381 56.941 57.345 -0.038 0.000 1.296 363 W CB 1.200 30.784 29.460 0.208 0.000 1.223 363 W HN 0.579 nan 8.180 nan 0.000 0.421 364 S N 4.873 120.645 115.700 0.120 0.000 2.794 364 S HA 0.288 4.758 4.470 0.000 0.000 0.299 364 S C 0.493 175.190 174.600 0.161 0.000 1.179 364 S CA -0.744 57.331 58.200 -0.209 0.000 0.838 364 S CB 0.462 63.165 63.200 -0.827 0.000 1.206 364 S HN 0.659 nan 8.310 nan 0.000 0.523 365 W N 2.498 123.666 121.300 -0.221 0.000 2.335 365 W HA 0.032 4.692 4.660 0.000 0.000 0.311 365 W C 0.385 176.774 176.519 -0.217 0.000 1.213 365 W CA 1.532 58.724 57.345 -0.254 0.000 1.274 365 W CB -0.027 29.178 29.460 -0.424 0.000 1.148 365 W HN 0.687 nan 8.180 nan 0.000 0.498 366 K N -0.043 120.153 120.400 -0.340 0.000 2.556 366 K HA 0.460 4.780 4.320 0.000 0.000 0.274 366 K C -1.027 175.499 176.600 -0.124 0.000 0.966 366 K CA -0.516 55.486 56.287 -0.475 0.000 0.865 366 K CB 1.924 33.903 32.500 -0.869 0.000 1.444 366 K HN -0.094 nan 8.250 nan 0.000 0.433 367 T N -2.230 112.301 114.554 -0.037 0.000 2.883 367 T HA 0.305 4.655 4.350 0.000 0.000 0.296 367 T C 0.475 175.282 174.700 0.179 0.000 1.117 367 T CA -0.835 61.382 62.100 0.195 0.000 1.006 367 T CB 1.927 70.912 68.868 0.195 0.000 1.191 367 T HN 0.675 nan 8.240 nan 0.000 0.508 368 E N 1.018 121.381 120.200 0.273 0.000 2.072 368 E HA -0.078 4.272 4.350 0.000 0.000 0.191 368 E C 0.421 177.078 176.600 0.094 0.000 0.985 368 E CA 1.535 58.051 56.400 0.194 0.000 0.801 368 E CB -0.022 29.790 29.700 0.187 0.000 0.750 368 E HN 0.797 nan 8.360 nan 0.000 0.452 369 N N -1.549 117.210 118.700 0.098 0.000 2.423 369 N HA 0.155 4.895 4.740 0.000 0.000 0.262 369 N C -1.148 174.429 175.510 0.111 0.000 1.467 369 N CA -0.057 53.036 53.050 0.071 0.000 0.847 369 N CB 0.503 39.019 38.487 0.048 0.000 1.394 369 N HN 0.008 nan 8.380 nan 0.000 0.495 370 A N 1.358 124.284 122.820 0.177 0.000 2.328 370 A HA 0.613 4.933 4.320 0.000 0.000 0.318 370 A C -1.700 176.068 177.584 0.307 0.000 1.347 370 A CA -1.299 50.917 52.037 0.297 0.000 0.842 370 A CB 1.373 20.628 19.000 0.425 0.000 1.148 370 A HN 0.090 nan 8.150 nan 0.000 0.499 371 P HA -0.155 nan 4.420 nan 0.000 0.219 371 P C 0.744 178.147 177.300 0.173 0.000 1.150 371 P CA 1.185 64.338 63.100 0.090 0.000 0.814 371 P CB 0.363 32.000 31.700 -0.105 0.000 0.787 372 E N -1.328 119.040 120.200 0.280 0.000 2.338 372 E HA -0.129 4.221 4.350 0.000 0.000 0.197 372 E C 0.825 177.381 176.600 -0.072 0.000 1.007 372 E CA 0.844 57.305 56.400 0.102 0.000 0.849 372 E CB -0.349 29.294 29.700 -0.096 0.000 0.774 372 E HN 0.435 nan 8.360 nan 0.000 0.506 373 W N 0.136 121.634 121.300 0.330 0.000 2.991 373 W HA 0.255 4.915 4.660 0.000 0.000 0.391 373 W C 0.266 177.000 176.519 0.359 0.000 1.054 373 W CA -0.378 57.189 57.345 0.370 0.000 1.856 373 W CB 0.959 30.690 29.460 0.451 0.000 1.132 373 W HN -0.234 nan 8.180 nan 0.000 0.601 374 S N 0.654 116.591 115.700 0.396 0.000 2.640 374 S HA 0.180 4.650 4.470 0.000 0.000 0.320 374 S C 0.364 174.908 174.600 -0.093 0.000 1.097 374 S CA -0.719 57.556 58.200 0.125 0.000 1.092 374 S CB 0.248 63.420 63.200 -0.046 0.000 0.988 374 S HN 0.193 nan 8.310 nan 0.000 0.470 375 F N 4.799 124.539 119.950 -0.351 0.000 2.126 375 F HA -0.119 4.408 4.527 0.000 0.000 0.299 375 F C 2.217 177.540 175.800 -0.796 0.000 1.096 375 F CA 1.923 59.454 58.000 -0.783 0.000 1.255 375 F CB -0.097 38.530 39.000 -0.622 0.000 0.997 375 F HN 0.728 nan 8.300 nan 0.000 0.479 376 Q N -0.611 118.733 119.800 -0.760 0.000 2.030 376 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 376 Q C 2.139 177.472 176.000 -1.112 0.000 0.986 376 Q CA 2.423 57.517 55.803 -1.182 0.000 0.843 376 Q CB -0.695 27.275 28.738 -1.280 0.000 0.904 376 Q HN 0.367 nan 8.270 nan 0.000 0.420 377 T N 1.722 115.880 114.554 -0.660 0.000 2.708 377 T HA -0.127 4.224 4.350 0.000 0.000 0.266 377 T C 1.944 176.427 174.700 -0.362 0.000 1.037 377 T CA 1.025 62.874 62.100 -0.418 0.000 1.146 377 T CB -0.263 68.447 68.868 -0.264 0.000 0.865 377 T HN 0.158 nan 8.240 nan 0.000 0.435 378 L N 0.587 121.584 121.223 -0.377 0.000 2.083 378 L HA -0.108 4.232 4.340 0.000 0.000 0.209 378 L C 2.934 179.638 176.870 -0.277 0.000 1.083 378 L CA 1.160 55.828 54.840 -0.285 0.000 0.752 378 L CB -1.028 40.883 42.059 -0.246 0.000 0.899 378 L HN 0.272 nan 8.230 nan 0.000 0.433 379 T N -1.414 112.859 114.554 -0.469 0.000 2.777 379 T HA -0.157 4.193 4.350 0.000 0.000 0.266 379 T C 1.758 176.451 174.700 -0.011 0.000 1.040 379 T CA 1.152 63.072 62.100 -0.299 0.000 1.141 379 T CB -0.248 68.355 68.868 -0.442 0.000 0.868 379 T HN 0.166 nan 8.240 nan 0.000 0.444 380 Y N 1.869 122.058 120.300 -0.184 0.000 2.333 380 Y HA 0.066 4.616 4.550 0.000 0.000 0.290 380 Y C 2.236 178.063 175.900 -0.122 0.000 1.144 380 Y CA -0.191 57.825 58.100 -0.139 0.000 1.228 380 Y CB -0.777 37.591 38.460 -0.153 0.000 0.985 380 Y HN 0.278 nan 8.280 nan 0.000 0.542 381 N N -0.648 118.051 118.700 -0.001 0.000 2.322 381 N HA 0.072 4.813 4.740 0.000 0.000 0.194 381 N C 1.366 176.858 175.510 -0.030 0.000 1.126 381 N CA 0.846 53.868 53.050 -0.047 0.000 0.845 381 N CB 0.382 38.791 38.487 -0.130 0.000 0.976 381 N HN 0.447 nan 8.380 nan 0.000 0.475 382 G N 1.073 109.867 108.800 -0.010 0.000 2.143 382 G HA2 -0.251 3.709 3.960 0.000 0.000 0.248 382 G HA3 -0.251 3.709 3.960 0.000 0.000 0.248 382 G C 0.782 175.686 174.900 0.006 0.000 0.991 382 G CA 0.155 45.258 45.100 0.005 0.000 0.689 382 G HN 0.345 nan 8.290 nan 0.000 0.522 383 L N -1.680 119.536 121.223 -0.011 0.000 2.354 383 L HA 0.437 4.777 4.340 0.000 0.000 0.212 383 L C 1.152 177.998 176.870 -0.040 0.000 1.091 383 L CA -0.012 54.828 54.840 -0.001 0.000 0.828 383 L CB 0.137 42.205 42.059 0.016 0.000 0.973 383 L HN 0.222 nan 8.230 nan 0.000 0.461 384 F N 2.319 122.148 119.950 -0.202 0.000 2.410 384 F HA 0.414 4.941 4.527 0.000 0.000 0.349 384 F C -2.045 173.654 175.800 -0.169 0.000 1.117 384 F CA -3.210 54.624 58.000 -0.277 0.000 1.104 384 F CB 0.765 39.385 39.000 -0.633 0.000 1.122 384 F HN -0.271 nan 8.300 nan 0.000 0.483 385 P HA 0.017 nan 4.420 nan 0.000 0.264 385 P C -1.484 175.953 177.300 0.228 0.000 1.183 385 P CA 0.242 63.396 63.100 0.090 0.000 0.763 385 P CB 0.570 32.283 31.700 0.022 0.000 0.807 386 Q N 3.913 123.803 119.800 0.150 0.000 2.269 386 Q HA 0.377 4.717 4.340 0.000 0.000 0.263 386 Q C -2.584 173.484 176.000 0.113 0.000 0.983 386 Q CA -2.059 53.840 55.803 0.160 0.000 0.777 386 Q CB 0.864 29.686 28.738 0.139 0.000 1.273 386 Q HN 0.250 nan 8.270 nan 0.000 0.440 387 P HA 0.001 nan 4.420 nan 0.000 0.271 387 P C 0.764 178.187 177.300 0.206 0.000 1.233 387 P CA -0.181 63.014 63.100 0.157 0.000 0.789 387 P CB 0.657 32.432 31.700 0.126 0.000 0.951 388 V N -1.530 118.557 119.914 0.289 0.000 3.078 388 V HA -0.130 3.990 4.120 0.000 0.000 0.265 388 V C 1.724 177.982 176.094 0.274 0.000 1.122 388 V CA 1.981 64.513 62.300 0.385 0.000 1.141 388 V CB -2.196 30.002 31.823 0.626 0.000 0.735 388 V HN 0.739 nan 8.190 nan 0.000 0.498 389 T N -2.730 111.946 114.554 0.203 0.000 3.100 389 T HA 0.066 4.416 4.350 0.000 0.000 0.253 389 T C 0.620 175.375 174.700 0.091 0.000 1.118 389 T CA 0.399 62.587 62.100 0.146 0.000 1.058 389 T CB -0.480 68.466 68.868 0.129 0.000 0.953 389 T HN 0.555 nan 8.240 nan 0.000 0.515 390 D N 1.870 122.320 120.400 0.084 0.000 2.455 390 D HA 0.124 4.764 4.640 0.000 0.000 0.241 390 D C -0.131 176.180 176.300 0.018 0.000 1.138 390 D CA 0.096 54.123 54.000 0.044 0.000 0.877 390 D CB 0.521 41.349 40.800 0.046 0.000 1.187 390 D HN 0.042 nan 8.370 nan 0.000 0.451 391 R N 3.416 123.912 120.500 -0.006 0.000 2.502 391 R HA 0.163 4.503 4.340 0.000 0.000 0.300 391 R C 0.183 176.433 176.300 -0.084 0.000 0.984 391 R CA -0.449 55.639 56.100 -0.020 0.000 0.882 391 R CB 1.347 31.643 30.300 -0.007 0.000 1.180 391 R HN 0.618 nan 8.270 nan 0.000 0.444 392 Q N 0.893 120.611 119.800 -0.137 0.000 2.354 392 Q HA 0.178 4.518 4.340 0.000 0.000 0.203 392 Q C -0.366 175.174 176.000 -0.767 0.000 0.933 392 Q CA 1.054 56.601 55.803 -0.426 0.000 0.901 392 Q CB 0.365 28.799 28.738 -0.506 0.000 1.007 392 Q HN 0.347 nan 8.270 nan 0.000 0.495 393 F N 1.081 121.001 119.950 -0.048 0.000 2.531 393 F HA 0.345 4.872 4.527 0.000 0.000 0.333 393 F C -2.295 173.468 175.800 -0.061 0.000 1.292 393 F CA -2.682 55.286 58.000 -0.053 0.000 1.184 393 F CB 0.881 39.844 39.000 -0.061 0.000 1.426 393 F HN -0.160 nan 8.300 nan 0.000 0.559 394 P HA 0.032 nan 4.420 nan 0.000 0.271 394 P C 0.292 177.594 177.300 0.002 0.000 1.216 394 P CA 0.134 63.239 63.100 0.009 0.000 0.776 394 P CB 0.655 32.347 31.700 -0.013 0.000 0.881 395 N N 1.340 120.026 118.700 -0.024 0.000 2.714 395 N HA -0.195 4.545 4.740 0.000 0.000 0.253 395 N C 0.663 176.116 175.510 -0.095 0.000 1.024 395 N CA 0.688 53.700 53.050 -0.064 0.000 0.726 395 N CB -1.256 37.207 38.487 -0.039 0.000 0.908 395 N HN 0.492 nan 8.380 nan 0.000 0.542 396 Q N -1.306 118.429 119.800 -0.107 0.000 2.230 396 Q HA 0.002 4.342 4.340 0.000 0.000 0.202 396 Q C 1.454 177.323 176.000 -0.219 0.000 0.963 396 Q CA 1.721 57.450 55.803 -0.124 0.000 0.866 396 Q CB 0.135 28.806 28.738 -0.111 0.000 0.931 396 Q HN 0.707 nan 8.270 nan 0.000 0.452 397 c N -1.244 117.124 118.600 -0.387 0.000 2.674 397 c HA 0.279 4.849 4.570 0.000 0.000 0.276 397 c C 1.470 175.189 174.090 -0.620 0.000 1.300 397 c CA 0.238 56.172 56.329 -0.658 0.000 1.732 397 c CB -0.306 41.377 42.510 -1.378 0.000 2.076 397 c HN 0.716 nan 8.230 nan 0.000 0.548 398 G N 1.149 109.676 108.800 -0.455 0.000 2.225 398 G HA2 -0.243 3.717 3.960 0.000 0.000 0.264 398 G HA3 -0.243 3.717 3.960 0.000 0.000 0.264 398 G C -0.214 174.550 174.900 -0.227 0.000 1.060 398 G CA -0.373 44.604 45.100 -0.206 0.000 0.833 398 G HN 0.358 nan 8.290 nan 0.000 0.498 399 F N 0.925 120.649 119.950 -0.376 0.000 2.563 399 F HA 0.501 5.028 4.527 0.000 0.000 0.363 399 F C 1.441 177.066 175.800 -0.292 0.000 1.123 399 F CA 0.293 57.823 58.000 -0.784 0.000 1.307 399 F CB 0.433 38.645 39.000 -1.312 0.000 1.115 399 F HN 0.483 nan 8.300 nan 0.000 0.592 400 H N 0.000 119.269 119.070 0.332 0.000 2.539 400 H HA 0.000 4.556 4.556 0.000 0.000 0.296 400 H CA 0.000 56.252 56.048 0.339 0.000 1.023 400 H CB 0.000 29.948 29.762 0.311 0.000 1.292 400 H HN 0.000 nan 8.280 nan 0.000 0.496