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 2v41_1_D DATA FIRST_RESID 2 DATA SEQUENCE GITLGEVFPN FEADSTIGKL KFHDWLGNSW GVLFSHPRDF TPVSTTELGR DATA SEQUENCE VIQLEGDFKK RGVKLIALSC DNVADHKEWS EDVKCLSGVK GDMPYPIIAD DATA SEQUENCE ETRELAVKLG MVDPDERTST GMPLTCRAVF IIGPDKKLKL SILYPATTGR DATA SEQUENCE NFSEILRVID SLQLTAQKKV ATPADWQPGD RCMVVPGVSA EEAKTLFPNM DATA SEQUENCE EVKAVPSGKG YLRYTPQPKS 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 2 G C 0.000 174.886 174.900 -0.024 0.000 0.946 2 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 3 I N 0.942 121.522 120.570 0.017 0.000 2.571 3 I HA 0.626 4.799 4.170 0.006 0.000 0.289 3 I C 0.219 176.395 176.117 0.099 0.000 1.115 3 I CA -0.492 60.815 61.300 0.012 0.000 1.045 3 I CB 2.163 40.105 38.000 -0.095 0.000 1.238 3 I HN 0.903 nan 8.210 nan 0.000 0.424 4 T N 4.798 119.401 114.554 0.082 0.000 2.912 4 T HA 0.546 4.899 4.350 0.006 0.000 0.280 4 T C 0.126 174.898 174.700 0.120 0.000 0.989 4 T CA -0.879 61.280 62.100 0.098 0.000 0.995 4 T CB 1.278 70.185 68.868 0.065 0.000 1.077 4 T HN 0.488 nan 8.240 nan 0.000 0.531 5 L N 1.536 122.828 121.223 0.115 0.000 2.453 5 L HA 0.401 4.744 4.340 0.006 0.000 0.272 5 L C 1.773 178.700 176.870 0.096 0.000 1.182 5 L CA 0.945 55.857 54.840 0.121 0.000 0.858 5 L CB 0.147 42.267 42.059 0.103 0.000 1.120 5 L HN 1.243 nan 8.230 nan 0.000 0.474 6 G N 1.917 110.778 108.800 0.101 0.000 2.217 6 G HA2 -0.236 3.728 3.960 0.006 0.000 0.246 6 G HA3 -0.236 3.728 3.960 0.006 0.000 0.246 6 G C 0.270 175.213 174.900 0.072 0.000 0.990 6 G CA -0.205 44.939 45.100 0.073 0.000 0.627 6 G HN 0.633 nan 8.290 nan 0.000 0.522 7 E N 0.332 120.585 120.200 0.087 0.000 2.392 7 E HA 0.372 4.726 4.350 0.006 0.000 0.264 7 E C 0.640 177.308 176.600 0.113 0.000 1.024 7 E CA -0.352 56.096 56.400 0.079 0.000 0.903 7 E CB 1.460 31.197 29.700 0.061 0.000 0.963 7 E HN 0.111 nan 8.360 nan 0.000 0.432 8 V N 4.720 124.694 119.914 0.100 0.000 2.458 8 V HA -0.124 3.999 4.120 0.006 0.000 0.287 8 V C 0.258 176.484 176.094 0.219 0.000 1.009 8 V CA 0.483 62.874 62.300 0.152 0.000 1.091 8 V CB -0.614 31.292 31.823 0.139 0.000 0.960 8 V HN 0.489 nan 8.190 nan 0.000 0.476 9 F N 9.225 129.279 119.950 0.174 0.000 2.602 9 F HA 0.221 4.751 4.527 0.006 0.000 0.367 9 F C -1.348 174.642 175.800 0.317 0.000 1.126 9 F CA -1.662 56.476 58.000 0.230 0.000 1.321 9 F CB 0.470 39.669 39.000 0.332 0.000 1.094 9 F HN 0.373 nan 8.300 nan 0.000 0.594 10 P HA -0.067 nan 4.420 nan 0.000 0.266 10 P C -0.739 176.624 177.300 0.104 0.000 1.195 10 P CA -0.012 63.092 63.100 0.006 0.000 0.768 10 P CB 0.449 32.097 31.700 -0.086 0.000 0.838 11 N N 2.631 121.203 118.700 -0.213 0.000 3.331 11 N HA 0.091 4.834 4.740 0.006 0.000 0.303 11 N C -0.504 174.912 175.510 -0.157 0.000 1.326 11 N CA -0.555 52.206 53.050 -0.481 0.000 1.207 11 N CB -1.182 36.832 38.487 -0.788 0.000 1.477 11 N HN 0.206 nan 8.380 nan 0.000 0.541 12 F N -0.426 119.535 119.950 0.019 0.000 2.444 12 F HA 0.457 4.988 4.527 0.006 0.000 0.331 12 F C 0.370 176.192 175.800 0.037 0.000 1.167 12 F CA -0.723 57.270 58.000 -0.013 0.000 1.262 12 F CB 0.618 39.572 39.000 -0.078 0.000 1.196 12 F HN -0.009 nan 8.300 nan 0.000 0.583 13 E N 1.579 121.960 120.200 0.303 0.000 2.129 13 E HA 0.610 4.964 4.350 0.006 0.000 0.268 13 E C -0.910 175.838 176.600 0.246 0.000 0.900 13 E CA -0.829 55.697 56.400 0.210 0.000 0.755 13 E CB 1.658 31.420 29.700 0.104 0.000 1.117 13 E HN 0.869 nan 8.360 nan 0.000 0.410 14 A N 3.256 126.235 122.820 0.265 0.000 2.423 14 A HA 0.442 4.765 4.320 0.006 0.000 0.304 14 A C -0.857 176.782 177.584 0.093 0.000 1.104 14 A CA -0.798 51.333 52.037 0.157 0.000 0.757 14 A CB 1.695 20.798 19.000 0.171 0.000 1.313 14 A HN 0.533 nan 8.150 nan 0.000 0.423 15 D N 0.156 120.586 120.400 0.050 0.000 2.283 15 D HA 0.653 5.296 4.640 0.006 0.000 0.248 15 D C 0.130 176.455 176.300 0.043 0.000 1.072 15 D CA 0.903 54.929 54.000 0.042 0.000 0.929 15 D CB 1.228 42.047 40.800 0.031 0.000 1.182 15 D HN 0.852 nan 8.370 nan 0.000 0.433 16 S N -0.573 115.153 115.700 0.044 0.000 2.636 16 S HA 0.229 4.703 4.470 0.006 0.000 0.268 16 S C 0.692 175.321 174.600 0.049 0.000 1.159 16 S CA -0.101 58.123 58.200 0.039 0.000 0.815 16 S CB 0.541 63.723 63.200 -0.030 0.000 1.130 16 S HN 0.380 nan 8.310 nan 0.000 0.471 17 T N -0.765 113.813 114.554 0.039 0.000 3.098 17 T HA 0.054 4.407 4.350 0.006 0.000 0.266 17 T C 1.406 176.123 174.700 0.028 0.000 1.145 17 T CA 1.132 63.255 62.100 0.039 0.000 1.092 17 T CB -1.067 67.807 68.868 0.009 0.000 0.908 17 T HN 1.025 nan 8.240 nan 0.000 0.526 18 I N -2.068 118.518 120.570 0.027 0.000 3.877 18 I HA 0.634 4.807 4.170 0.006 0.000 0.332 18 I C 0.746 176.893 176.117 0.051 0.000 1.525 18 I CA -0.481 60.848 61.300 0.049 0.000 1.146 18 I CB -0.543 37.507 38.000 0.082 0.000 1.137 18 I HN 0.336 nan 8.210 nan 0.000 0.424 19 G N 2.005 110.830 108.800 0.043 0.000 2.760 19 G HA2 -0.201 3.763 3.960 0.006 0.000 0.246 19 G HA3 -0.201 3.763 3.960 0.006 0.000 0.246 19 G C -0.605 174.321 174.900 0.043 0.000 1.359 19 G CA -0.698 44.428 45.100 0.044 0.000 0.861 19 G HN 0.464 nan 8.290 nan 0.000 0.541 20 K N -0.213 120.215 120.400 0.047 0.000 2.489 20 K HA 0.320 4.644 4.320 0.006 0.000 0.278 20 K C 0.409 177.048 176.600 0.064 0.000 1.000 20 K CA 0.830 57.148 56.287 0.053 0.000 1.012 20 K CB 0.142 32.672 32.500 0.050 0.000 0.903 20 K HN 0.819 nan 8.250 nan 0.000 0.485 21 L N -0.452 120.814 121.223 0.072 0.000 2.409 21 L HA 0.588 4.932 4.340 0.006 0.000 0.262 21 L C -0.881 176.048 176.870 0.098 0.000 0.992 21 L CA -1.063 53.830 54.840 0.087 0.000 0.817 21 L CB 1.626 43.709 42.059 0.040 0.000 1.350 21 L HN 0.279 nan 8.230 nan 0.000 0.411 22 K N 0.932 121.386 120.400 0.091 0.000 2.213 22 K HA 0.360 4.684 4.320 0.006 0.000 0.270 22 K C 0.234 176.862 176.600 0.045 0.000 1.002 22 K CA -0.632 55.683 56.287 0.047 0.000 0.868 22 K CB 1.001 33.522 32.500 0.035 0.000 1.093 22 K HN 0.591 nan 8.250 nan 0.000 0.454 23 F N 3.733 123.478 119.950 -0.340 0.000 2.102 23 F HA -0.167 4.363 4.527 0.006 0.000 0.298 23 F C 1.460 177.297 175.800 0.062 0.000 1.105 23 F CA 1.930 59.701 58.000 -0.381 0.000 1.239 23 F CB -0.115 38.227 39.000 -1.097 0.000 0.991 23 F HN 0.790 nan 8.300 nan 0.000 0.474 24 H N -1.230 117.715 119.070 -0.208 0.000 2.423 24 H HA -0.124 4.436 4.556 0.006 0.000 0.297 24 H C 1.673 176.901 175.328 -0.167 0.000 1.075 24 H CA 0.722 56.625 56.048 -0.242 0.000 1.342 24 H CB 0.035 29.733 29.762 -0.107 0.000 1.395 24 H HN 0.234 nan 8.280 nan 0.000 0.530 25 D N 0.444 120.878 120.400 0.055 0.000 2.084 25 D HA -0.181 4.463 4.640 0.006 0.000 0.194 25 D C 1.874 178.189 176.300 0.026 0.000 0.990 25 D CA 0.829 54.849 54.000 0.032 0.000 0.826 25 D CB -0.686 40.148 40.800 0.057 0.000 0.971 25 D HN 0.428 nan 8.370 nan 0.000 0.453 26 W N 1.009 122.246 121.300 -0.105 0.000 2.338 26 W HA -0.174 4.490 4.660 0.007 0.000 0.304 26 W C 1.990 178.419 176.519 -0.148 0.000 1.212 26 W CA 0.938 58.228 57.345 -0.091 0.000 1.264 26 W CB -0.438 29.000 29.460 -0.037 0.000 1.142 26 W HN -0.050 nan 8.180 nan 0.000 0.512 27 L N 0.915 121.991 121.223 -0.246 0.000 2.093 27 L HA 0.124 4.468 4.340 0.006 0.000 0.208 27 L C 2.160 178.794 176.870 -0.394 0.000 1.085 27 L CA 2.136 56.695 54.840 -0.469 0.000 0.755 27 L CB -1.425 40.323 42.059 -0.518 0.000 0.904 27 L HN 0.342 nan 8.230 nan 0.000 0.435 28 G N -0.438 108.195 108.800 -0.279 0.000 2.582 28 G HA2 -0.482 3.482 3.960 0.006 0.000 0.288 28 G HA3 -0.482 3.482 3.960 0.006 0.000 0.288 28 G C 0.706 175.483 174.900 -0.206 0.000 1.247 28 G CA 0.460 45.435 45.100 -0.209 0.000 0.972 28 G HN 0.379 nan 8.290 nan 0.000 0.557 29 N N 0.947 119.548 118.700 -0.164 0.000 2.362 29 N HA 0.266 5.010 4.740 0.006 0.000 0.204 29 N C 0.458 175.885 175.510 -0.138 0.000 1.166 29 N CA 1.141 54.106 53.050 -0.142 0.000 0.831 29 N CB -0.130 38.300 38.487 -0.095 0.000 1.008 29 N HN 0.628 nan 8.380 nan 0.000 0.472 30 S N -0.975 114.627 115.700 -0.164 0.000 2.664 30 S HA 0.468 4.941 4.470 0.006 0.000 0.304 30 S C -0.790 173.758 174.600 -0.088 0.000 1.099 30 S CA -0.708 57.443 58.200 -0.083 0.000 1.003 30 S CB 0.587 63.717 63.200 -0.118 0.000 1.092 30 S HN 0.191 nan 8.310 nan 0.000 0.525 31 W N 1.156 122.419 121.300 -0.062 0.000 2.170 31 W HA 0.536 5.200 4.660 0.007 0.000 0.336 31 W C 0.864 177.373 176.519 -0.017 0.000 1.283 31 W CA 0.239 57.571 57.345 -0.022 0.000 1.224 31 W CB 0.423 29.899 29.460 0.026 0.000 1.132 31 W HN 0.756 nan 8.180 nan 0.000 0.571 32 G N 0.565 109.514 108.800 0.248 0.000 2.571 32 G HA2 0.628 4.592 3.960 0.006 0.000 0.304 32 G HA3 0.628 4.592 3.960 0.006 0.000 0.304 32 G C -2.121 172.940 174.900 0.269 0.000 1.314 32 G CA -0.808 44.425 45.100 0.222 0.000 0.975 32 G HN 0.275 nan 8.290 nan 0.000 0.485 33 V N 2.572 122.638 119.914 0.255 0.000 2.409 33 V HA 0.375 4.499 4.120 0.006 0.000 0.290 33 V C -0.788 175.495 176.094 0.315 0.000 1.017 33 V CA -0.789 61.653 62.300 0.235 0.000 0.841 33 V CB 1.361 33.241 31.823 0.095 0.000 1.003 33 V HN 0.636 nan 8.190 nan 0.000 0.426 34 L N 7.620 129.040 121.223 0.327 0.000 2.264 34 L HA 0.721 5.064 4.340 0.006 0.000 0.289 34 L C -0.716 176.378 176.870 0.374 0.000 1.044 34 L CA -0.361 54.663 54.840 0.306 0.000 0.807 34 L CB 0.761 42.968 42.059 0.247 0.000 1.192 34 L HN 0.565 nan 8.230 nan 0.000 0.425 35 F N 2.474 122.492 119.950 0.114 0.000 2.540 35 F HA 0.855 5.386 4.527 0.006 0.000 0.317 35 F C -0.169 175.717 175.800 0.143 0.000 1.104 35 F CA -0.993 57.077 58.000 0.116 0.000 0.913 35 F CB 1.096 40.191 39.000 0.158 0.000 1.170 35 F HN 0.508 nan 8.300 nan 0.000 0.450 36 S N 2.307 118.114 115.700 0.178 0.000 2.681 36 S HA 0.784 5.257 4.470 0.006 0.000 0.299 36 S C -1.138 173.596 174.600 0.223 0.000 1.113 36 S CA -0.513 57.747 58.200 0.100 0.000 1.013 36 S CB 1.539 64.777 63.200 0.063 0.000 1.076 36 S HN 1.140 nan 8.310 nan 0.000 0.534 37 H N -1.406 117.713 119.070 0.082 0.000 2.961 37 H HA 0.479 5.039 4.556 0.006 0.000 0.371 37 H C -3.176 172.184 175.328 0.054 0.000 1.190 37 H CA -1.877 54.238 56.048 0.111 0.000 1.138 37 H CB 0.631 30.500 29.762 0.179 0.000 1.816 37 H HN 0.291 nan 8.280 nan 0.000 0.551 38 P HA -0.071 nan 4.420 nan 0.000 0.214 38 P C 0.067 177.293 177.300 -0.122 0.000 1.163 38 P CA 1.680 64.754 63.100 -0.043 0.000 0.883 38 P CB 0.369 32.083 31.700 0.023 0.000 0.788 39 R N -1.492 118.958 120.500 -0.083 0.000 2.629 39 R HA 0.250 4.594 4.340 0.006 0.000 0.266 39 R C -1.470 174.682 176.300 -0.247 0.000 1.051 39 R CA -0.608 55.410 56.100 -0.136 0.000 0.895 39 R CB 0.921 31.171 30.300 -0.084 0.000 1.246 39 R HN -0.247 nan 8.270 nan 0.000 0.459 40 D N 2.851 123.006 120.400 -0.409 0.000 2.357 40 D HA 0.177 4.820 4.640 0.006 0.000 0.242 40 D C 0.048 175.757 176.300 -0.984 0.000 1.153 40 D CA 0.618 53.919 54.000 -1.165 0.000 0.918 40 D CB 0.147 40.447 40.800 -0.834 0.000 1.181 40 D HN 0.533 nan 8.370 nan 0.000 0.435 41 F N -1.773 117.184 119.950 -1.654 0.000 3.080 41 F HA -0.234 4.297 4.527 0.006 0.000 0.292 41 F C 0.631 176.253 175.800 -0.296 0.000 0.891 41 F CA 0.543 58.145 58.000 -0.662 0.000 1.086 41 F CB -2.555 36.273 39.000 -0.285 0.000 1.095 41 F HN 0.201 nan 8.300 nan 0.000 0.633 42 T N -2.544 111.909 114.554 -0.168 0.000 2.885 42 T HA 0.612 4.965 4.350 0.006 0.000 0.285 42 T C -1.274 173.511 174.700 0.142 0.000 1.019 42 T CA -1.657 60.452 62.100 0.015 0.000 1.010 42 T CB 3.078 71.942 68.868 -0.006 0.000 1.022 42 T HN -0.157 nan 8.240 nan 0.000 0.466 43 P HA -0.042 nan 4.420 nan 0.000 0.215 43 P C 1.675 179.076 177.300 0.167 0.000 1.157 43 P CA 0.591 63.787 63.100 0.160 0.000 0.859 43 P CB -0.113 31.656 31.700 0.115 0.000 0.786 44 V N 0.602 120.605 119.914 0.148 0.000 2.427 44 V HA -0.167 3.956 4.120 0.006 0.000 0.248 44 V C 2.691 178.901 176.094 0.194 0.000 1.051 44 V CA 2.229 64.621 62.300 0.154 0.000 1.048 44 V CB -1.445 30.461 31.823 0.139 0.000 0.666 44 V HN 0.160 nan 8.190 nan 0.000 0.456 45 S N -0.318 115.520 115.700 0.231 0.000 2.402 45 S HA -0.171 4.303 4.470 0.006 0.000 0.229 45 S C 2.076 176.886 174.600 0.350 0.000 1.021 45 S CA 1.757 60.127 58.200 0.284 0.000 0.974 45 S CB -0.327 63.032 63.200 0.265 0.000 0.800 45 S HN 0.694 nan 8.310 nan 0.000 0.484 46 T N 2.195 117.004 114.554 0.425 0.000 2.708 46 T HA -0.130 4.224 4.350 0.006 0.000 0.266 46 T C 2.450 177.215 174.700 0.108 0.000 1.037 46 T CA 1.831 64.096 62.100 0.275 0.000 1.146 46 T CB -0.918 68.135 68.868 0.310 0.000 0.865 46 T HN 0.755 nan 8.240 nan 0.000 0.435 47 T N 1.259 115.891 114.554 0.130 0.000 2.759 47 T HA -0.136 4.218 4.350 0.006 0.000 0.269 47 T C 1.754 176.502 174.700 0.079 0.000 1.042 47 T CA 1.382 63.537 62.100 0.091 0.000 1.140 47 T CB -0.412 68.517 68.868 0.101 0.000 0.864 47 T HN 0.502 nan 8.240 nan 0.000 0.455 48 E N 0.693 120.963 120.200 0.116 0.000 2.072 48 E HA 0.022 4.375 4.350 0.006 0.000 0.190 48 E C 2.216 178.770 176.600 -0.077 0.000 0.982 48 E CA 0.843 57.306 56.400 0.105 0.000 0.803 48 E CB -0.250 29.605 29.700 0.258 0.000 0.755 48 E HN 0.323 nan 8.360 nan 0.000 0.453 49 L N 0.757 121.978 121.223 -0.004 0.000 2.017 49 L HA -0.109 4.234 4.340 0.006 0.000 0.208 49 L C 2.462 179.318 176.870 -0.024 0.000 1.073 49 L CA 1.936 56.778 54.840 0.003 0.000 0.745 49 L CB -1.094 40.922 42.059 -0.072 0.000 0.894 49 L HN 0.181 nan 8.230 nan 0.000 0.432 50 G N -0.942 107.822 108.800 -0.061 0.000 2.513 50 G HA2 -0.399 3.565 3.960 0.006 0.000 0.219 50 G HA3 -0.399 3.565 3.960 0.006 0.000 0.219 50 G C 1.813 176.688 174.900 -0.042 0.000 1.160 50 G CA 1.198 46.269 45.100 -0.049 0.000 0.767 50 G HN 0.243 nan 8.290 nan 0.000 0.571 51 R N 0.153 120.618 120.500 -0.058 0.000 2.092 51 R HA 0.040 4.383 4.340 0.006 0.000 0.231 51 R C 2.635 178.853 176.300 -0.136 0.000 1.119 51 R CA 1.364 57.430 56.100 -0.057 0.000 0.970 51 R CB -0.832 29.473 30.300 0.009 0.000 0.864 51 R HN 0.261 nan 8.270 nan 0.000 0.440 52 V N 0.675 120.389 119.914 -0.334 0.000 2.358 52 V HA -0.204 3.919 4.120 0.006 0.000 0.246 52 V C 2.293 178.367 176.094 -0.033 0.000 1.047 52 V CA 1.834 63.898 62.300 -0.393 0.000 1.035 52 V CB -0.442 30.831 31.823 -0.918 0.000 0.658 52 V HN 0.279 nan 8.190 nan 0.000 0.452 53 I N -0.067 120.562 120.570 0.098 0.000 2.151 53 I HA -0.380 3.793 4.170 0.006 0.000 0.243 53 I C 2.734 178.885 176.117 0.057 0.000 1.080 53 I CA 1.859 63.227 61.300 0.114 0.000 1.339 53 I CB -0.458 37.558 38.000 0.028 0.000 1.039 53 I HN 0.387 nan 8.210 nan 0.000 0.409 54 Q N 0.398 120.212 119.800 0.024 0.000 2.096 54 Q HA -0.160 4.184 4.340 0.006 0.000 0.204 54 Q C 1.837 177.859 176.000 0.037 0.000 0.982 54 Q CA 1.329 57.144 55.803 0.020 0.000 0.850 54 Q CB -0.126 28.617 28.738 0.009 0.000 0.901 54 Q HN 0.542 nan 8.270 nan 0.000 0.422 55 L N 1.010 122.272 121.223 0.064 0.000 2.653 55 L HA 0.023 4.367 4.340 0.006 0.000 0.232 55 L C 1.518 178.510 176.870 0.203 0.000 1.169 55 L CA -0.132 54.764 54.840 0.093 0.000 0.951 55 L CB -0.177 41.954 42.059 0.120 0.000 1.181 55 L HN 0.242 nan 8.230 nan 0.000 0.460 56 E N 0.100 120.405 120.200 0.175 0.000 2.285 56 E HA -0.088 4.265 4.350 0.006 0.000 0.194 56 E C 2.046 178.750 176.600 0.174 0.000 0.997 56 E CA 1.078 57.612 56.400 0.223 0.000 0.845 56 E CB -0.300 29.515 29.700 0.191 0.000 0.782 56 E HN 0.227 nan 8.360 nan 0.000 0.491 57 G N 0.550 109.408 108.800 0.097 0.000 2.430 57 G HA2 -0.185 3.778 3.960 0.006 0.000 0.216 57 G HA3 -0.185 3.778 3.960 0.006 0.000 0.216 57 G C 1.227 176.141 174.900 0.022 0.000 1.146 57 G CA 0.722 45.854 45.100 0.054 0.000 0.793 57 G HN 0.166 nan 8.290 nan 0.000 0.537 58 D N 0.598 120.987 120.400 -0.019 0.000 2.097 58 D HA -0.083 4.560 4.640 0.006 0.000 0.197 58 D C 2.172 178.376 176.300 -0.161 0.000 0.984 58 D CA 0.712 54.632 54.000 -0.134 0.000 0.826 58 D CB -0.236 40.414 40.800 -0.250 0.000 0.973 58 D HN 0.291 nan 8.370 nan 0.000 0.460 59 F N 1.601 121.541 119.950 -0.017 0.000 2.095 59 F HA -0.127 4.404 4.527 0.007 0.000 0.298 59 F C 2.533 178.333 175.800 -0.000 0.000 1.104 59 F CA 1.038 59.033 58.000 -0.009 0.000 1.232 59 F CB -0.350 38.650 39.000 -0.000 0.000 0.987 59 F HN -0.161 nan 8.300 nan 0.000 0.475 60 K N 0.203 120.714 120.400 0.185 0.000 2.057 60 K HA -0.192 4.131 4.320 0.006 0.000 0.207 60 K C 2.122 178.753 176.600 0.051 0.000 1.049 60 K CA 1.094 57.443 56.287 0.104 0.000 0.931 60 K CB 0.022 32.572 32.500 0.084 0.000 0.714 60 K HN -0.060 nan 8.250 nan 0.000 0.440 61 K N 0.611 121.023 120.400 0.021 0.000 2.113 61 K HA -0.164 4.159 4.320 0.006 0.000 0.208 61 K C 1.856 178.449 176.600 -0.012 0.000 1.047 61 K CA 1.481 57.764 56.287 -0.007 0.000 0.928 61 K CB -0.206 32.274 32.500 -0.034 0.000 0.716 61 K HN 0.202 nan 8.250 nan 0.000 0.446 62 R N -0.829 119.662 120.500 -0.015 0.000 2.317 62 R HA 0.116 4.460 4.340 0.006 0.000 0.208 62 R C 0.733 177.029 176.300 -0.008 0.000 0.914 62 R CA 0.527 56.601 56.100 -0.042 0.000 1.060 62 R CB 0.338 30.581 30.300 -0.095 0.000 1.015 62 R HN 0.310 nan 8.270 nan 0.000 0.498 63 G N 0.922 109.748 108.800 0.043 0.000 2.198 63 G HA2 -0.237 3.727 3.960 0.006 0.000 0.257 63 G HA3 -0.237 3.727 3.960 0.006 0.000 0.257 63 G C -0.125 174.851 174.900 0.127 0.000 1.042 63 G CA 0.017 45.161 45.100 0.073 0.000 0.791 63 G HN 0.143 nan 8.290 nan 0.000 0.502 64 V N 0.417 120.422 119.914 0.152 0.000 2.370 64 V HA 0.396 4.520 4.120 0.006 0.000 0.279 64 V C 0.666 176.847 176.094 0.144 0.000 1.029 64 V CA -0.681 61.745 62.300 0.210 0.000 0.870 64 V CB 1.558 33.567 31.823 0.310 0.000 0.984 64 V HN 0.338 nan 8.190 nan 0.000 0.451 65 K N 5.168 125.619 120.400 0.085 0.000 2.276 65 K HA 0.594 4.918 4.320 0.006 0.000 0.283 65 K C -0.888 175.834 176.600 0.203 0.000 1.044 65 K CA -0.236 56.082 56.287 0.051 0.000 0.944 65 K CB 1.053 33.391 32.500 -0.270 0.000 1.012 65 K HN 0.502 nan 8.250 nan 0.000 0.472 66 L N 4.313 125.679 121.223 0.239 0.000 2.334 66 L HA 0.609 4.953 4.340 0.006 0.000 0.276 66 L C -0.512 176.575 176.870 0.363 0.000 1.014 66 L CA -0.862 54.085 54.840 0.178 0.000 0.815 66 L CB 1.335 43.328 42.059 -0.109 0.000 1.268 66 L HN 0.600 nan 8.230 nan 0.000 0.428 67 I N 1.937 122.647 120.570 0.233 0.000 2.644 67 I HA 0.617 4.790 4.170 0.006 0.000 0.291 67 I C -0.583 175.293 176.117 -0.402 0.000 1.180 67 I CA -0.246 61.048 61.300 -0.009 0.000 1.040 67 I CB 1.788 39.684 38.000 -0.174 0.000 1.255 67 I HN 0.708 nan 8.210 nan 0.000 0.422 68 A N 7.078 129.553 122.820 -0.575 0.000 2.252 68 A HA 0.860 5.184 4.320 0.006 0.000 0.305 68 A C -1.334 176.005 177.584 -0.408 0.000 1.097 68 A CA -0.534 50.952 52.037 -0.917 0.000 0.849 68 A CB 1.286 19.904 19.000 -0.637 0.000 1.142 68 A HN 0.775 nan 8.150 nan 0.000 0.499 69 L N 0.635 121.689 121.223 -0.283 0.000 2.482 69 L HA 0.672 5.016 4.340 0.006 0.000 0.263 69 L C -0.262 176.487 176.870 -0.203 0.000 0.957 69 L CA 0.046 54.777 54.840 -0.181 0.000 0.836 69 L CB 2.054 44.019 42.059 -0.157 0.000 1.324 69 L HN 1.120 nan 8.230 nan 0.000 0.406 70 S N 1.634 117.248 115.700 -0.144 0.000 2.705 70 S HA 0.378 4.851 4.470 0.006 0.000 0.280 70 S C 0.193 174.749 174.600 -0.074 0.000 1.174 70 S CA -0.521 57.552 58.200 -0.211 0.000 0.823 70 S CB 1.352 64.273 63.200 -0.465 0.000 1.162 70 S HN 0.714 nan 8.310 nan 0.000 0.487 71 C N 1.555 120.787 119.300 -0.112 0.000 2.576 71 C HA 0.269 4.733 4.460 0.006 0.000 0.267 71 C C 0.678 175.601 174.990 -0.111 0.000 1.364 71 C CA -0.425 58.536 59.018 -0.096 0.000 1.723 71 C CB -1.915 25.770 27.740 -0.092 0.000 1.778 71 C HN 0.662 nan 8.230 nan 0.000 0.572 72 D N 2.577 122.885 120.400 -0.153 0.000 2.368 72 D HA 0.063 4.706 4.640 0.006 0.000 0.240 72 D C 0.027 176.104 176.300 -0.372 0.000 1.169 72 D CA 0.521 54.364 54.000 -0.261 0.000 0.906 72 D CB 0.595 41.192 40.800 -0.337 0.000 1.187 72 D HN 0.505 nan 8.370 nan 0.000 0.435 73 N N -1.186 117.339 118.700 -0.292 0.000 2.408 73 N HA 0.006 4.749 4.740 0.006 0.000 0.260 73 N C 0.816 176.160 175.510 -0.276 0.000 1.242 73 N CA -0.643 52.280 53.050 -0.213 0.000 0.959 73 N CB 0.425 38.853 38.487 -0.098 0.000 1.201 73 N HN 0.087 nan 8.380 nan 0.000 0.511 74 V N -0.162 119.702 119.914 -0.083 0.000 2.407 74 V HA -0.239 3.884 4.120 0.006 0.000 0.248 74 V C 2.373 178.496 176.094 0.049 0.000 1.055 74 V CA 2.387 64.710 62.300 0.040 0.000 1.049 74 V CB -1.461 30.407 31.823 0.075 0.000 0.662 74 V HN 0.871 nan 8.190 nan 0.000 0.455 75 A N 0.010 122.845 122.820 0.025 0.000 1.865 75 A HA -0.289 4.034 4.320 0.006 0.000 0.217 75 A C 1.998 179.642 177.584 0.101 0.000 1.191 75 A CA 2.244 54.317 52.037 0.059 0.000 0.623 75 A CB -0.755 18.273 19.000 0.046 0.000 0.826 75 A HN 0.526 nan 8.150 nan 0.000 0.444 76 D N -1.092 119.354 120.400 0.077 0.000 2.149 76 D HA -0.125 4.518 4.640 0.006 0.000 0.198 76 D C 1.678 178.040 176.300 0.103 0.000 0.990 76 D CA 1.442 55.540 54.000 0.163 0.000 0.839 76 D CB -0.522 40.356 40.800 0.130 0.000 0.948 76 D HN 0.769 nan 8.370 nan 0.000 0.460 77 H N 0.057 119.176 119.070 0.083 0.000 2.389 77 H HA 0.022 4.582 4.556 0.006 0.000 0.299 77 H C 2.030 177.402 175.328 0.073 0.000 1.081 77 H CA 0.834 56.946 56.048 0.106 0.000 1.345 77 H CB 0.397 30.212 29.762 0.088 0.000 1.393 77 H HN 0.031 nan 8.280 nan 0.000 0.520 78 K N 0.574 121.089 120.400 0.192 0.000 2.025 78 K HA -0.171 4.153 4.320 0.006 0.000 0.207 78 K C 2.167 178.835 176.600 0.113 0.000 1.049 78 K CA 1.283 57.635 56.287 0.109 0.000 0.933 78 K CB -0.010 32.543 32.500 0.088 0.000 0.714 78 K HN 0.357 nan 8.250 nan 0.000 0.438 79 E N 0.211 120.520 120.200 0.181 0.000 2.058 79 E HA -0.236 4.117 4.350 0.006 0.000 0.194 79 E C 1.848 178.620 176.600 0.286 0.000 0.997 79 E CA 1.238 57.792 56.400 0.257 0.000 0.801 79 E CB -0.161 29.779 29.700 0.400 0.000 0.746 79 E HN 0.362 nan 8.360 nan 0.000 0.450 80 W N 1.292 122.529 121.300 -0.105 0.000 2.358 80 W HA -0.076 4.588 4.660 0.006 0.000 0.303 80 W C 2.322 178.759 176.519 -0.136 0.000 1.208 80 W CA 1.679 58.812 57.345 -0.353 0.000 1.274 80 W CB -0.599 28.298 29.460 -0.938 0.000 1.138 80 W HN 0.001 nan 8.180 nan 0.000 0.515 81 S N 0.500 116.071 115.700 -0.216 0.000 2.399 81 S HA -0.197 4.276 4.470 0.006 0.000 0.231 81 S C 1.442 175.885 174.600 -0.261 0.000 1.022 81 S CA 1.624 59.600 58.200 -0.373 0.000 0.983 81 S CB -0.314 62.743 63.200 -0.239 0.000 0.803 81 S HN 0.184 nan 8.310 nan 0.000 0.480 82 E N 1.466 121.597 120.200 -0.114 0.000 2.160 82 E HA -0.110 4.244 4.350 0.006 0.000 0.195 82 E C 1.520 178.086 176.600 -0.056 0.000 0.991 82 E CA 0.949 57.314 56.400 -0.058 0.000 0.810 82 E CB -0.289 29.421 29.700 0.016 0.000 0.742 82 E HN 0.396 nan 8.360 nan 0.000 0.466 83 D N -0.881 119.484 120.400 -0.057 0.000 2.091 83 D HA -0.088 4.556 4.640 0.006 0.000 0.199 83 D C 2.030 178.232 176.300 -0.163 0.000 0.980 83 D CA 0.934 54.915 54.000 -0.031 0.000 0.831 83 D CB -0.424 40.462 40.800 0.144 0.000 0.987 83 D HN 0.021 nan 8.370 nan 0.000 0.460 84 V N 1.383 121.053 119.914 -0.405 0.000 2.282 84 V HA -0.263 3.860 4.120 0.006 0.000 0.249 84 V C 2.312 178.264 176.094 -0.238 0.000 1.057 84 V CA 1.653 63.716 62.300 -0.395 0.000 1.032 84 V CB -0.428 31.009 31.823 -0.643 0.000 0.645 84 V HN 0.203 nan 8.190 nan 0.000 0.447 85 K N -1.041 119.226 120.400 -0.222 0.000 2.148 85 K HA -0.179 4.145 4.320 0.006 0.000 0.204 85 K C 2.258 178.800 176.600 -0.097 0.000 1.050 85 K CA 1.600 57.794 56.287 -0.155 0.000 0.942 85 K CB -0.460 31.954 32.500 -0.143 0.000 0.724 85 K HN 0.608 nan 8.250 nan 0.000 0.446 86 C N 0.913 120.165 119.300 -0.079 0.000 2.500 86 C HA 0.041 4.504 4.460 0.006 0.000 0.279 86 C C 2.447 177.417 174.990 -0.034 0.000 1.288 86 C CA 0.192 59.185 59.018 -0.043 0.000 1.710 86 C CB -0.832 26.895 27.740 -0.022 0.000 2.052 86 C HN 0.367 nan 8.230 nan 0.000 0.488 87 L N 0.490 121.690 121.223 -0.037 0.000 2.083 87 L HA -0.076 4.267 4.340 0.006 0.000 0.209 87 L C 2.787 179.640 176.870 -0.029 0.000 1.083 87 L CA 1.808 56.635 54.840 -0.023 0.000 0.752 87 L CB -0.781 41.269 42.059 -0.015 0.000 0.899 87 L HN 0.355 nan 8.230 nan 0.000 0.433 88 S N -0.897 114.772 115.700 -0.051 0.000 2.528 88 S HA 0.110 4.584 4.470 0.006 0.000 0.219 88 S C 1.411 175.987 174.600 -0.039 0.000 0.985 88 S CA 0.713 58.884 58.200 -0.048 0.000 0.914 88 S CB 0.031 63.187 63.200 -0.075 0.000 0.776 88 S HN 0.663 nan 8.310 nan 0.000 0.526 89 G N 0.260 109.037 108.800 -0.039 0.000 2.141 89 G HA2 -0.206 3.758 3.960 0.006 0.000 0.231 89 G HA3 -0.206 3.758 3.960 0.006 0.000 0.231 89 G C 0.022 174.901 174.900 -0.036 0.000 0.984 89 G CA 0.123 45.205 45.100 -0.030 0.000 0.660 89 G HN 0.461 nan 8.290 nan 0.000 0.525 90 V N 2.311 122.194 119.914 -0.052 0.000 2.389 90 V HA 0.369 4.492 4.120 0.006 0.000 0.264 90 V C 0.199 176.262 176.094 -0.052 0.000 1.049 90 V CA -0.209 62.056 62.300 -0.057 0.000 0.932 90 V CB 1.266 33.038 31.823 -0.086 0.000 1.011 90 V HN 0.208 nan 8.190 nan 0.000 0.475 91 K N 4.798 125.175 120.400 -0.038 0.000 2.347 91 K HA 0.721 5.045 4.320 0.006 0.000 0.262 91 K C 0.291 176.872 176.600 -0.031 0.000 1.052 91 K CA -0.023 56.245 56.287 -0.032 0.000 0.946 91 K CB 1.603 34.090 32.500 -0.021 0.000 1.220 91 K HN 0.940 nan 8.250 nan 0.000 0.450 92 G N 2.202 110.980 108.800 -0.037 0.000 2.369 92 G HA2 -0.076 3.887 3.960 0.006 0.000 0.293 92 G HA3 -0.076 3.887 3.960 0.006 0.000 0.293 92 G C -1.716 173.154 174.900 -0.050 0.000 1.301 92 G CA -1.024 44.055 45.100 -0.035 0.000 0.913 92 G HN 0.347 nan 8.290 nan 0.000 0.540 93 D N 1.012 121.384 120.400 -0.046 0.000 2.414 93 D HA 0.354 4.997 4.640 0.006 0.000 0.242 93 D C 1.227 177.463 176.300 -0.107 0.000 1.129 93 D CA -0.032 53.931 54.000 -0.061 0.000 0.885 93 D CB 0.474 41.253 40.800 -0.036 0.000 1.198 93 D HN 0.272 nan 8.370 nan 0.000 0.437 94 M N 3.526 123.032 119.600 -0.157 0.000 2.336 94 M HA -0.034 4.449 4.480 0.006 0.000 0.371 94 M C -1.332 174.810 176.300 -0.262 0.000 1.542 94 M CA -0.824 54.307 55.300 -0.281 0.000 0.959 94 M CB 0.146 32.546 32.600 -0.333 0.000 2.033 94 M HN 0.232 nan 8.290 nan 0.000 0.472 95 P HA -0.017 nan 4.420 nan 0.000 0.245 95 P C -1.067 176.248 177.300 0.024 0.000 1.212 95 P CA 0.867 63.907 63.100 -0.099 0.000 0.774 95 P CB -0.118 31.571 31.700 -0.018 0.000 0.999 96 Y N -2.991 117.332 120.300 0.040 0.000 2.588 96 Y HA 0.791 5.344 4.550 0.005 0.000 0.343 96 Y C -3.087 172.830 175.900 0.028 0.000 1.065 96 Y CA -3.838 54.312 58.100 0.084 0.000 1.038 96 Y CB -0.322 38.202 38.460 0.108 0.000 1.297 96 Y HN -0.347 nan 8.280 nan 0.000 0.467 97 P HA 0.429 nan 4.420 nan 0.000 0.276 97 P C -0.865 176.438 177.300 0.004 0.000 1.252 97 P CA -0.305 62.822 63.100 0.046 0.000 0.802 97 P CB 1.100 32.766 31.700 -0.056 0.000 1.035 98 I N 1.256 121.757 120.570 -0.115 0.000 2.418 98 I HA 0.317 4.490 4.170 0.006 0.000 0.287 98 I C 0.001 175.985 176.117 -0.222 0.000 1.008 98 I CA -0.983 60.165 61.300 -0.253 0.000 1.104 98 I CB 1.323 39.020 38.000 -0.505 0.000 1.264 98 I HN 0.148 nan 8.210 nan 0.000 0.438 99 I N 4.877 125.337 120.570 -0.182 0.000 2.634 99 I HA 0.177 4.350 4.170 0.006 0.000 0.284 99 I C 0.794 176.947 176.117 0.060 0.000 1.124 99 I CA 0.540 61.793 61.300 -0.078 0.000 1.417 99 I CB 1.053 38.984 38.000 -0.115 0.000 1.396 99 I HN 0.674 nan 8.210 nan 0.000 0.571 100 A N 4.347 127.243 122.820 0.128 0.000 2.412 100 A HA 0.300 4.623 4.320 0.006 0.000 0.334 100 A C -0.018 177.563 177.584 -0.004 0.000 1.419 100 A CA -0.411 51.714 52.037 0.148 0.000 0.930 100 A CB -0.229 18.824 19.000 0.088 0.000 1.149 100 A HN 0.690 nan 8.150 nan 0.000 0.515 101 D N 2.355 122.726 120.400 -0.049 0.000 3.085 101 D HA 0.150 4.794 4.640 0.006 0.000 0.243 101 D C 1.024 177.270 176.300 -0.090 0.000 1.232 101 D CA 0.189 54.124 54.000 -0.108 0.000 0.913 101 D CB 0.004 40.711 40.800 -0.156 0.000 1.108 101 D HN 0.650 nan 8.370 nan 0.000 0.468 102 E N -1.051 119.107 120.200 -0.071 0.000 2.153 102 E HA -0.154 4.199 4.350 0.006 0.000 0.194 102 E C 1.906 178.468 176.600 -0.062 0.000 0.988 102 E CA 1.452 57.812 56.400 -0.066 0.000 0.811 102 E CB 0.109 29.776 29.700 -0.056 0.000 0.746 102 E HN 0.477 nan 8.360 nan 0.000 0.466 103 T N -1.832 112.684 114.554 -0.064 0.000 3.072 103 T HA -0.013 4.340 4.350 0.006 0.000 0.266 103 T C 0.841 175.501 174.700 -0.066 0.000 1.127 103 T CA 0.415 62.480 62.100 -0.059 0.000 1.107 103 T CB 0.034 68.868 68.868 -0.057 0.000 0.910 103 T HN -0.016 nan 8.240 nan 0.000 0.513 104 R N 0.331 120.783 120.500 -0.080 0.000 3.994 104 R HA -0.171 4.172 4.340 0.006 0.000 0.403 104 R C 1.103 177.345 176.300 -0.096 0.000 1.126 104 R CA 1.210 57.260 56.100 -0.083 0.000 1.143 104 R CB -2.350 27.912 30.300 -0.063 0.000 1.695 104 R HN 0.654 nan 8.270 nan 0.000 0.555 105 E N 0.208 120.343 120.200 -0.108 0.000 2.051 105 E HA -0.151 4.202 4.350 0.006 0.000 0.192 105 E C 1.651 178.153 176.600 -0.164 0.000 0.991 105 E CA 1.666 57.995 56.400 -0.118 0.000 0.799 105 E CB -0.134 29.498 29.700 -0.113 0.000 0.748 105 E HN 0.390 nan 8.360 nan 0.000 0.449 106 L N 0.513 121.599 121.223 -0.229 0.000 2.027 106 L HA -0.162 4.181 4.340 0.006 0.000 0.206 106 L C 2.700 179.451 176.870 -0.199 0.000 1.074 106 L CA 0.907 55.565 54.840 -0.302 0.000 0.745 106 L CB -0.655 41.122 42.059 -0.470 0.000 0.898 106 L HN 0.134 nan 8.230 nan 0.000 0.433 107 A N -0.045 122.689 122.820 -0.143 0.000 1.903 107 A HA -0.211 4.112 4.320 0.006 0.000 0.219 107 A C 2.324 179.872 177.584 -0.060 0.000 1.191 107 A CA 2.382 54.372 52.037 -0.078 0.000 0.638 107 A CB -0.958 18.002 19.000 -0.066 0.000 0.823 107 A HN 0.234 nan 8.150 nan 0.000 0.451 108 V N -0.163 119.706 119.914 -0.075 0.000 2.407 108 V HA -0.172 3.952 4.120 0.006 0.000 0.245 108 V C 2.519 178.572 176.094 -0.068 0.000 1.041 108 V CA 2.180 64.445 62.300 -0.058 0.000 1.040 108 V CB -0.511 31.279 31.823 -0.055 0.000 0.671 108 V HN 0.699 nan 8.190 nan 0.000 0.455 109 K N 0.081 120.417 120.400 -0.108 0.000 2.167 109 K HA -0.012 4.312 4.320 0.006 0.000 0.203 109 K C 1.831 178.339 176.600 -0.154 0.000 1.052 109 K CA 1.117 57.326 56.287 -0.131 0.000 0.956 109 K CB -0.021 32.378 32.500 -0.168 0.000 0.735 109 K HN 0.404 nan 8.250 nan 0.000 0.451 110 L N 0.186 121.309 121.223 -0.167 0.000 2.591 110 L HA 0.155 4.498 4.340 0.006 0.000 0.228 110 L C 0.879 177.779 176.870 0.050 0.000 1.133 110 L CA 0.444 55.189 54.840 -0.158 0.000 0.880 110 L CB 0.069 41.960 42.059 -0.280 0.000 1.033 110 L HN 0.505 nan 8.230 nan 0.000 0.450 111 G N 1.791 110.612 108.800 0.035 0.000 2.176 111 G HA2 -0.315 3.648 3.960 0.006 0.000 0.252 111 G HA3 -0.315 3.648 3.960 0.006 0.000 0.252 111 G C 0.501 175.466 174.900 0.107 0.000 1.024 111 G CA 0.595 45.738 45.100 0.072 0.000 0.755 111 G HN 0.558 nan 8.290 nan 0.000 0.507 112 M N -1.706 117.957 119.600 0.104 0.000 2.785 112 M HA 0.624 5.108 4.480 0.006 0.000 0.374 112 M C -0.043 176.291 176.300 0.057 0.000 1.221 112 M CA -0.591 54.778 55.300 0.114 0.000 0.912 112 M CB 0.939 33.657 32.600 0.196 0.000 1.355 112 M HN -0.102 nan 8.290 nan 0.000 0.513 113 V N 1.570 121.503 119.914 0.032 0.000 2.555 113 V HA 0.093 4.217 4.120 0.006 0.000 0.286 113 V C -0.020 176.087 176.094 0.021 0.000 1.044 113 V CA -0.001 62.307 62.300 0.013 0.000 1.026 113 V CB 0.791 32.614 31.823 0.000 0.000 0.981 113 V HN 0.442 nan 8.190 nan 0.000 0.480 114 D N 6.576 126.986 120.400 0.017 0.000 2.425 114 D HA 0.163 4.806 4.640 0.006 0.000 0.247 114 D C -1.102 175.206 176.300 0.012 0.000 1.147 114 D CA -1.004 53.009 54.000 0.020 0.000 0.879 114 D CB 1.331 42.143 40.800 0.020 0.000 1.179 114 D HN 0.334 nan 8.370 nan 0.000 0.456 115 P HA -0.034 nan 4.420 nan 0.000 0.222 115 P C 0.070 177.373 177.300 0.006 0.000 1.153 115 P CA 0.823 63.928 63.100 0.009 0.000 0.798 115 P CB 0.519 32.225 31.700 0.010 0.000 0.796 116 D N -0.796 119.609 120.400 0.009 0.000 2.379 116 D HA 0.033 4.676 4.640 0.006 0.000 0.218 116 D C 0.364 176.667 176.300 0.006 0.000 1.006 116 D CA 0.701 54.706 54.000 0.007 0.000 0.893 116 D CB 0.307 41.113 40.800 0.011 0.000 1.019 116 D HN 0.138 nan 8.370 nan 0.000 0.503 117 E N 1.639 121.843 120.200 0.006 0.000 2.109 117 E HA 0.428 4.782 4.350 0.006 0.000 0.278 117 E C 0.015 176.612 176.600 -0.006 0.000 0.954 117 E CA -0.117 56.285 56.400 0.003 0.000 0.779 117 E CB 2.011 31.715 29.700 0.008 0.000 1.093 117 E HN 0.082 nan 8.360 nan 0.000 0.401 118 R N 0.038 120.533 120.500 -0.009 0.000 2.930 118 R HA 0.463 4.806 4.340 0.006 0.000 0.257 118 R C 0.273 176.563 176.300 -0.018 0.000 1.107 118 R CA -0.772 55.319 56.100 -0.015 0.000 0.999 118 R CB 1.258 31.550 30.300 -0.014 0.000 1.209 118 R HN 0.537 nan 8.270 nan 0.000 0.486 119 T N -1.718 112.823 114.554 -0.023 0.000 2.766 119 T HA -0.003 4.350 4.350 0.006 0.000 0.295 119 T C 1.367 176.056 174.700 -0.019 0.000 1.024 119 T CA -0.077 62.009 62.100 -0.024 0.000 1.018 119 T CB 0.977 69.828 68.868 -0.029 0.000 1.002 119 T HN 0.660 nan 8.240 nan 0.000 0.532 120 S N 0.158 115.846 115.700 -0.020 0.000 2.423 120 S HA -0.175 4.298 4.470 0.006 0.000 0.238 120 S C 1.752 176.341 174.600 -0.018 0.000 1.028 120 S CA 1.505 59.694 58.200 -0.018 0.000 1.000 120 S CB -1.497 61.691 63.200 -0.021 0.000 0.797 120 S HN 1.021 nan 8.310 nan 0.000 0.487 121 T N -2.856 111.687 114.554 -0.019 0.000 3.086 121 T HA 0.565 4.919 4.350 0.006 0.000 0.250 121 T C 1.448 176.137 174.700 -0.018 0.000 1.074 121 T CA 0.310 62.399 62.100 -0.018 0.000 0.988 121 T CB 0.187 69.043 68.868 -0.020 0.000 0.988 121 T HN 1.068 nan 8.240 nan 0.000 0.530 122 G N 1.575 110.364 108.800 -0.018 0.000 2.157 122 G HA2 -0.194 3.769 3.960 0.006 0.000 0.239 122 G HA3 -0.194 3.769 3.960 0.006 0.000 0.239 122 G C 0.012 174.901 174.900 -0.019 0.000 0.982 122 G CA -0.171 44.919 45.100 -0.016 0.000 0.650 122 G HN 0.406 nan 8.290 nan 0.000 0.527 123 M N 0.760 120.346 119.600 -0.023 0.000 2.235 123 M HA 0.356 4.840 4.480 0.006 0.000 0.351 123 M C -2.005 174.277 176.300 -0.029 0.000 1.178 123 M CA -2.616 52.668 55.300 -0.027 0.000 1.143 123 M CB 0.242 32.823 32.600 -0.032 0.000 1.530 123 M HN -0.104 nan 8.290 nan 0.000 0.461 124 P HA 0.309 nan 4.420 nan 0.000 0.270 124 P C -0.850 176.428 177.300 -0.037 0.000 1.227 124 P CA -0.036 63.046 63.100 -0.029 0.000 0.788 124 P CB 0.519 32.201 31.700 -0.030 0.000 0.926 125 L N -0.581 120.623 121.223 -0.033 0.000 2.409 125 L HA 0.515 4.858 4.340 0.006 0.000 0.255 125 L C 0.427 177.279 176.870 -0.030 0.000 1.027 125 L CA -0.903 53.911 54.840 -0.043 0.000 0.834 125 L CB 2.152 44.185 42.059 -0.042 0.000 1.426 125 L HN 0.308 nan 8.230 nan 0.000 0.411 126 T N -2.337 112.193 114.554 -0.040 0.000 2.882 126 T HA 0.410 4.764 4.350 0.006 0.000 0.287 126 T C 0.381 175.089 174.700 0.013 0.000 1.014 126 T CA -0.833 61.260 62.100 -0.012 0.000 1.049 126 T CB 1.226 70.080 68.868 -0.023 0.000 1.001 126 T HN 0.768 nan 8.240 nan 0.000 0.525 127 C N 1.155 120.481 119.300 0.044 0.000 2.638 127 C HA 0.600 5.064 4.460 0.006 0.000 0.348 127 C C 0.751 175.796 174.990 0.092 0.000 1.860 127 C CA -1.364 57.694 59.018 0.067 0.000 1.955 127 C CB -0.438 27.345 27.740 0.072 0.000 1.922 127 C HN 0.930 nan 8.230 nan 0.000 0.519 128 R N 1.203 121.774 120.500 0.118 0.000 2.870 128 R HA 0.524 4.867 4.340 0.006 0.000 0.254 128 R C -0.036 176.295 176.300 0.051 0.000 1.392 128 R CA 0.182 56.359 56.100 0.128 0.000 1.322 128 R CB 0.080 30.472 30.300 0.153 0.000 1.205 128 R HN 0.824 nan 8.270 nan 0.000 0.597 129 A N 2.151 124.989 122.820 0.031 0.000 2.306 129 A HA 0.588 4.911 4.320 0.006 0.000 0.314 129 A C -0.194 177.290 177.584 -0.167 0.000 1.164 129 A CA -0.548 51.411 52.037 -0.130 0.000 0.822 129 A CB 1.118 20.059 19.000 -0.097 0.000 1.130 129 A HN 0.359 nan 8.150 nan 0.000 0.496 130 V N 1.618 121.296 119.914 -0.394 0.000 2.588 130 V HA 0.560 4.683 4.120 0.006 0.000 0.304 130 V C -1.310 174.488 176.094 -0.494 0.000 1.042 130 V CA -0.289 61.853 62.300 -0.264 0.000 0.877 130 V CB 1.201 32.924 31.823 -0.168 0.000 0.996 130 V HN 0.702 nan 8.190 nan 0.000 0.425 131 F N 4.153 124.183 119.950 0.134 0.000 2.477 131 F HA 0.633 5.163 4.527 0.005 0.000 0.335 131 F C 0.043 175.898 175.800 0.092 0.000 1.130 131 F CA -0.652 57.417 58.000 0.116 0.000 0.948 131 F CB 1.644 40.709 39.000 0.108 0.000 1.154 131 F HN 0.243 nan 8.300 nan 0.000 0.439 132 I N 5.168 125.894 120.570 0.261 0.000 2.321 132 I HA 0.408 4.581 4.170 0.006 0.000 0.291 132 I C -0.620 175.634 176.117 0.228 0.000 0.998 132 I CA -0.497 60.962 61.300 0.264 0.000 1.227 132 I CB 1.149 39.324 38.000 0.291 0.000 1.368 132 I HN 0.430 nan 8.210 nan 0.000 0.466 133 I N 5.262 125.930 120.570 0.163 0.000 2.406 133 I HA 0.442 4.615 4.170 0.006 0.000 0.290 133 I C 0.865 176.878 176.117 -0.173 0.000 0.999 133 I CA -0.205 61.093 61.300 -0.004 0.000 1.124 133 I CB 1.770 39.728 38.000 -0.070 0.000 1.289 133 I HN 0.590 nan 8.210 nan 0.000 0.441 134 G N 5.246 113.783 108.800 -0.439 0.000 2.621 134 G HA2 0.302 4.266 3.960 0.006 0.000 0.271 134 G HA3 0.302 4.266 3.960 0.006 0.000 0.271 134 G C -1.892 172.563 174.900 -0.741 0.000 1.236 134 G CA -1.080 43.389 45.100 -1.053 0.000 0.958 134 G HN 0.410 nan 8.290 nan 0.000 0.512 135 P HA -0.130 nan 4.420 nan 0.000 0.217 135 P C 1.061 178.159 177.300 -0.336 0.000 1.148 135 P CA 1.702 64.522 63.100 -0.466 0.000 0.834 135 P CB 0.095 31.565 31.700 -0.384 0.000 0.783 136 D N -2.071 118.136 120.400 -0.322 0.000 2.349 136 D HA -0.058 4.585 4.640 0.006 0.000 0.224 136 D C 0.694 176.863 176.300 -0.219 0.000 1.029 136 D CA 0.309 54.176 54.000 -0.220 0.000 0.879 136 D CB -0.424 40.276 40.800 -0.166 0.000 0.906 136 D HN -0.031 nan 8.370 nan 0.000 0.528 137 K N -1.190 119.042 120.400 -0.281 0.000 3.548 137 K HA -0.157 4.167 4.320 0.006 0.000 0.296 137 K C -0.206 176.354 176.600 -0.066 0.000 1.324 137 K CA 0.589 56.703 56.287 -0.290 0.000 0.976 137 K CB -1.970 30.211 32.500 -0.532 0.000 1.294 137 K HN 0.387 nan 8.250 nan 0.000 0.464 138 K N 0.815 121.180 120.400 -0.059 0.000 2.154 138 K HA 0.292 4.616 4.320 0.006 0.000 0.264 138 K C 0.331 176.981 176.600 0.084 0.000 1.008 138 K CA -0.813 55.497 56.287 0.037 0.000 0.937 138 K CB 0.601 33.102 32.500 -0.000 0.000 1.002 138 K HN -0.021 nan 8.250 nan 0.000 0.469 139 L N 3.185 124.519 121.223 0.185 0.000 2.361 139 L HA 0.042 4.385 4.340 0.006 0.000 0.278 139 L C 0.583 177.558 176.870 0.174 0.000 1.113 139 L CA 0.640 55.624 54.840 0.240 0.000 0.849 139 L CB 0.496 42.767 42.059 0.354 0.000 1.155 139 L HN 0.501 nan 8.230 nan 0.000 0.452 140 K N 5.266 125.774 120.400 0.180 0.000 2.335 140 K HA 0.367 4.691 4.320 0.006 0.000 0.195 140 K C -0.391 176.318 176.600 0.182 0.000 1.058 140 K CA 0.259 56.654 56.287 0.178 0.000 0.988 140 K CB 0.408 33.054 32.500 0.244 0.000 0.880 140 K HN 0.623 nan 8.250 nan 0.000 0.513 141 L N 0.122 121.463 121.223 0.197 0.000 2.643 141 L HA 0.253 4.596 4.340 0.006 0.000 0.256 141 L C -1.862 175.099 176.870 0.152 0.000 0.931 141 L CA -0.324 54.609 54.840 0.155 0.000 0.895 141 L CB 2.001 44.140 42.059 0.135 0.000 1.430 141 L HN 0.093 nan 8.230 nan 0.000 0.419 142 S N 4.266 120.027 115.700 0.101 0.000 2.546 142 S HA 0.810 5.284 4.470 0.006 0.000 0.274 142 S C -0.898 173.673 174.600 -0.049 0.000 1.121 142 S CA -0.703 57.500 58.200 0.004 0.000 0.887 142 S CB 1.817 65.086 63.200 0.115 0.000 1.094 142 S HN 0.881 nan 8.310 nan 0.000 0.474 143 I N -0.286 120.189 120.570 -0.159 0.000 2.740 143 I HA 0.818 4.992 4.170 0.006 0.000 0.303 143 I C -1.851 174.208 176.117 -0.097 0.000 1.044 143 I CA -1.381 59.877 61.300 -0.070 0.000 1.064 143 I CB 1.853 39.805 38.000 -0.080 0.000 1.249 143 I HN 0.540 nan 8.210 nan 0.000 0.433 144 L N 5.698 126.967 121.223 0.077 0.000 2.388 144 L HA 0.525 4.868 4.340 0.006 0.000 0.267 144 L C -1.305 175.714 176.870 0.248 0.000 0.995 144 L CA -0.237 54.664 54.840 0.102 0.000 0.864 144 L CB 0.950 43.051 42.059 0.069 0.000 1.216 144 L HN 0.471 nan 8.230 nan 0.000 0.430 145 Y N 4.687 124.967 120.300 -0.032 0.000 2.446 145 Y HA 0.677 5.230 4.550 0.006 0.000 0.338 145 Y C -2.056 173.848 175.900 0.007 0.000 1.055 145 Y CA -2.834 55.257 58.100 -0.016 0.000 1.101 145 Y CB 1.444 39.889 38.460 -0.025 0.000 1.221 145 Y HN 0.400 nan 8.280 nan 0.000 0.460 146 P HA 0.196 nan 4.420 nan 0.000 0.278 146 P C -0.047 177.317 177.300 0.107 0.000 1.266 146 P CA -0.134 63.019 63.100 0.088 0.000 0.807 146 P CB 1.249 32.972 31.700 0.039 0.000 1.094 147 A N 1.236 124.106 122.820 0.084 0.000 1.986 147 A HA -0.192 4.131 4.320 0.006 0.000 0.220 147 A C 1.932 179.567 177.584 0.086 0.000 1.171 147 A CA 2.685 54.775 52.037 0.088 0.000 0.640 147 A CB -2.130 16.908 19.000 0.063 0.000 0.811 147 A HN 0.704 nan 8.150 nan 0.000 0.451 148 T N -3.976 110.618 114.554 0.067 0.000 3.035 148 T HA 0.062 4.416 4.350 0.006 0.000 0.268 148 T C 0.547 175.288 174.700 0.067 0.000 1.109 148 T CA 1.367 63.500 62.100 0.056 0.000 1.119 148 T CB -0.345 68.543 68.868 0.032 0.000 0.900 148 T HN 0.221 nan 8.240 nan 0.000 0.503 149 T N 1.901 116.510 114.554 0.093 0.000 2.963 149 T HA 0.600 4.954 4.350 0.006 0.000 0.328 149 T C 0.389 175.213 174.700 0.207 0.000 1.048 149 T CA -0.772 61.394 62.100 0.110 0.000 1.033 149 T CB 1.090 69.978 68.868 0.032 0.000 1.010 149 T HN 0.434 nan 8.240 nan 0.000 0.469 150 G N 2.627 111.533 108.800 0.175 0.000 2.491 150 G HA2 0.393 4.356 3.960 0.006 0.000 0.242 150 G HA3 0.393 4.356 3.960 0.006 0.000 0.242 150 G C 0.102 175.116 174.900 0.189 0.000 1.266 150 G CA -0.500 44.709 45.100 0.182 0.000 0.844 150 G HN 0.585 nan 8.290 nan 0.000 0.571 151 R N 0.134 120.679 120.500 0.075 0.000 2.580 151 R HA 0.244 4.588 4.340 0.006 0.000 0.267 151 R C -0.169 176.055 176.300 -0.127 0.000 1.125 151 R CA -0.687 55.297 56.100 -0.193 0.000 1.188 151 R CB 0.480 30.382 30.300 -0.662 0.000 1.155 151 R HN 0.507 nan 8.270 nan 0.000 0.586 152 N N 0.896 119.435 118.700 -0.268 0.000 2.626 152 N HA 0.114 4.857 4.740 0.006 0.000 0.249 152 N C -0.544 174.806 175.510 -0.267 0.000 1.021 152 N CA -0.238 52.733 53.050 -0.133 0.000 0.886 152 N CB 0.400 38.863 38.487 -0.040 0.000 1.149 152 N HN 0.422 nan 8.380 nan 0.000 0.517 153 F N 0.883 120.806 119.950 -0.046 0.000 2.502 153 F HA 0.028 4.558 4.527 0.005 0.000 0.298 153 F C 2.202 178.001 175.800 -0.001 0.000 1.111 153 F CA 0.454 58.441 58.000 -0.020 0.000 1.445 153 F CB 0.228 39.210 39.000 -0.030 0.000 1.081 153 F HN 0.416 nan 8.300 nan 0.000 0.558 154 S N -0.430 115.317 115.700 0.078 0.000 2.387 154 S HA -0.183 4.290 4.470 0.006 0.000 0.226 154 S C 1.959 176.543 174.600 -0.028 0.000 1.026 154 S CA 1.142 59.340 58.200 -0.004 0.000 0.972 154 S CB -0.202 62.989 63.200 -0.014 0.000 0.814 154 S HN 0.323 nan 8.310 nan 0.000 0.477 155 E N 1.850 122.035 120.200 -0.025 0.000 2.110 155 E HA -0.082 4.272 4.350 0.006 0.000 0.193 155 E C 1.666 178.258 176.600 -0.015 0.000 0.988 155 E CA 1.095 57.482 56.400 -0.022 0.000 0.804 155 E CB -0.473 29.206 29.700 -0.034 0.000 0.745 155 E HN 0.537 nan 8.360 nan 0.000 0.458 156 I N 0.038 120.595 120.570 -0.021 0.000 2.286 156 I HA -0.249 3.925 4.170 0.006 0.000 0.248 156 I C 2.313 178.479 176.117 0.081 0.000 1.115 156 I CA 0.840 62.173 61.300 0.056 0.000 1.392 156 I CB -0.188 37.878 38.000 0.110 0.000 1.065 156 I HN 0.151 nan 8.210 nan 0.000 0.418 157 L N -0.029 121.178 121.223 -0.028 0.000 2.093 157 L HA -0.178 4.165 4.340 0.006 0.000 0.208 157 L C 2.769 179.579 176.870 -0.100 0.000 1.085 157 L CA 1.128 55.842 54.840 -0.211 0.000 0.755 157 L CB -0.474 41.353 42.059 -0.387 0.000 0.904 157 L HN 0.200 nan 8.230 nan 0.000 0.435 158 R N 0.149 120.623 120.500 -0.044 0.000 2.091 158 R HA -0.166 4.177 4.340 0.006 0.000 0.238 158 R C 2.199 178.584 176.300 0.142 0.000 1.136 158 R CA 2.060 58.179 56.100 0.032 0.000 0.959 158 R CB -0.166 30.149 30.300 0.026 0.000 0.856 158 R HN 0.403 nan 8.270 nan 0.000 0.437 159 V N -1.903 118.063 119.914 0.087 0.000 2.719 159 V HA -0.081 4.042 4.120 0.006 0.000 0.252 159 V C 2.131 178.239 176.094 0.024 0.000 1.065 159 V CA 1.198 63.546 62.300 0.080 0.000 1.086 159 V CB -0.530 31.332 31.823 0.064 0.000 0.700 159 V HN 0.189 nan 8.190 nan 0.000 0.467 160 I N 1.153 121.715 120.570 -0.014 0.000 2.208 160 I HA -0.195 3.978 4.170 0.006 0.000 0.245 160 I C 2.467 178.472 176.117 -0.188 0.000 1.097 160 I CA 2.076 63.285 61.300 -0.150 0.000 1.363 160 I CB -0.547 37.382 38.000 -0.119 0.000 1.051 160 I HN 0.277 nan 8.210 nan 0.000 0.413 161 D N -0.074 120.304 120.400 -0.037 0.000 2.117 161 D HA -0.174 4.469 4.640 0.006 0.000 0.197 161 D C 2.304 178.678 176.300 0.122 0.000 0.987 161 D CA 1.577 55.618 54.000 0.068 0.000 0.829 161 D CB -0.254 40.650 40.800 0.172 0.000 0.961 161 D HN 0.232 nan 8.370 nan 0.000 0.460 162 S N 0.048 115.807 115.700 0.100 0.000 2.348 162 S HA -0.104 4.370 4.470 0.006 0.000 0.221 162 S C 2.199 176.703 174.600 -0.159 0.000 1.033 162 S CA 0.668 58.733 58.200 -0.225 0.000 1.010 162 S CB -0.355 62.711 63.200 -0.223 0.000 0.891 162 S HN 0.163 nan 8.310 nan 0.000 0.442 163 L N 1.002 122.163 121.223 -0.104 0.000 1.989 163 L HA -0.183 4.160 4.340 0.006 0.000 0.211 163 L C 3.044 179.874 176.870 -0.067 0.000 1.071 163 L CA 1.906 56.721 54.840 -0.041 0.000 0.749 163 L CB -0.645 41.405 42.059 -0.015 0.000 0.890 163 L HN 0.435 nan 8.230 nan 0.000 0.431 164 Q N -0.655 118.970 119.800 -0.292 0.000 2.079 164 Q HA -0.229 4.114 4.340 0.006 0.000 0.200 164 Q C 2.220 178.198 176.000 -0.037 0.000 0.974 164 Q CA 1.322 56.988 55.803 -0.228 0.000 0.840 164 Q CB -0.230 28.258 28.738 -0.417 0.000 0.898 164 Q HN 0.346 nan 8.270 nan 0.000 0.430 165 L N 0.876 122.070 121.223 -0.048 0.000 1.994 165 L HA -0.164 4.179 4.340 0.006 0.000 0.208 165 L C 2.359 179.221 176.870 -0.013 0.000 1.071 165 L CA 2.469 57.300 54.840 -0.015 0.000 0.745 165 L CB -0.986 41.056 42.059 -0.028 0.000 0.892 165 L HN 0.287 nan 8.230 nan 0.000 0.431 166 T N -2.798 111.726 114.554 -0.051 0.000 3.051 166 T HA 0.003 4.356 4.350 0.006 0.000 0.269 166 T C 1.685 176.408 174.700 0.038 0.000 1.127 166 T CA 0.744 62.827 62.100 -0.028 0.000 1.107 166 T CB -0.715 68.114 68.868 -0.066 0.000 0.898 166 T HN 0.398 nan 8.240 nan 0.000 0.517 167 A N 0.914 123.784 122.820 0.084 0.000 2.123 167 A HA 0.150 4.473 4.320 0.006 0.000 0.214 167 A C 2.270 179.911 177.584 0.094 0.000 1.152 167 A CA 0.477 52.589 52.037 0.124 0.000 0.728 167 A CB -0.263 18.882 19.000 0.242 0.000 0.814 167 A HN 0.584 nan 8.150 nan 0.000 0.464 168 Q N -0.945 118.901 119.800 0.076 0.000 2.396 168 Q HA 0.145 4.489 4.340 0.006 0.000 0.220 168 Q C -0.214 175.819 176.000 0.055 0.000 0.900 168 Q CA 0.469 56.309 55.803 0.062 0.000 0.925 168 Q CB 0.497 29.270 28.738 0.059 0.000 1.065 168 Q HN 0.205 nan 8.270 nan 0.000 0.535 169 K N 0.605 121.045 120.400 0.065 0.000 2.395 169 K HA 0.336 4.660 4.320 0.006 0.000 0.247 169 K C -0.680 175.995 176.600 0.125 0.000 0.973 169 K CA -0.546 55.801 56.287 0.100 0.000 0.828 169 K CB 1.386 33.970 32.500 0.141 0.000 1.272 169 K HN -0.121 nan 8.250 nan 0.000 0.439 170 K N 1.366 121.893 120.400 0.211 0.000 3.216 170 K HA 0.123 4.446 4.320 0.006 0.000 0.277 170 K C 0.417 177.115 176.600 0.163 0.000 1.246 170 K CA -0.169 56.239 56.287 0.202 0.000 1.227 170 K CB -0.486 32.151 32.500 0.228 0.000 1.487 170 K HN 0.378 nan 8.250 nan 0.000 0.341 171 V N -3.188 116.757 119.914 0.052 0.000 3.074 171 V HA 0.914 5.038 4.120 0.006 0.000 0.314 171 V C -0.916 175.101 176.094 -0.129 0.000 1.117 171 V CA -1.235 61.008 62.300 -0.095 0.000 1.014 171 V CB 1.931 33.683 31.823 -0.118 0.000 1.057 171 V HN 0.161 nan 8.190 nan 0.000 0.438 172 A N 1.332 124.038 122.820 -0.189 0.000 2.414 172 A HA 0.870 5.193 4.320 0.006 0.000 0.306 172 A C -0.065 177.339 177.584 -0.301 0.000 1.054 172 A CA -0.127 51.786 52.037 -0.207 0.000 0.724 172 A CB 1.633 20.547 19.000 -0.144 0.000 1.267 172 A HN 1.702 nan 8.150 nan 0.000 0.418 173 T N 1.502 115.815 114.554 -0.400 0.000 2.806 173 T HA 0.673 5.026 4.350 0.006 0.000 0.290 173 T C -1.957 172.598 174.700 -0.241 0.000 0.966 173 T CA -1.270 60.482 62.100 -0.580 0.000 1.060 173 T CB 0.859 69.038 68.868 -1.149 0.000 0.927 173 T HN 0.511 nan 8.240 nan 0.000 0.485 174 P HA 0.390 nan 4.420 nan 0.000 0.279 174 P C -0.168 177.186 177.300 0.090 0.000 1.282 174 P CA -0.698 62.407 63.100 0.009 0.000 0.788 174 P CB 0.268 32.002 31.700 0.057 0.000 1.139 175 A N 0.886 123.753 122.820 0.079 0.000 2.584 175 A HA 0.017 4.341 4.320 0.006 0.000 0.239 175 A C 0.804 178.465 177.584 0.128 0.000 1.043 175 A CA 0.794 52.884 52.037 0.089 0.000 0.756 175 A CB -1.108 17.932 19.000 0.067 0.000 0.963 175 A HN 0.711 nan 8.150 nan 0.000 0.511 176 D N -0.545 119.931 120.400 0.128 0.000 2.978 176 D HA -0.200 4.443 4.640 0.006 0.000 0.205 176 D C 0.025 176.416 176.300 0.150 0.000 1.093 176 D CA 1.670 55.738 54.000 0.113 0.000 1.006 176 D CB -1.959 38.882 40.800 0.069 0.000 1.116 176 D HN 0.917 nan 8.370 nan 0.000 0.419 177 W N 2.546 123.850 121.300 0.007 0.000 2.560 177 W HA -0.007 4.653 4.660 0.000 0.000 0.335 177 W C 0.404 176.918 176.519 -0.008 0.000 1.147 177 W CA 0.909 58.256 57.345 0.003 0.000 1.277 177 W CB 0.464 29.925 29.460 0.002 0.000 1.152 177 W HN -0.100 nan 8.180 nan 0.000 0.561 178 Q N 7.155 126.517 119.800 -0.730 0.000 2.348 178 Q HA 0.386 4.730 4.340 0.006 0.000 0.271 178 Q C -2.174 172.779 176.000 -1.746 0.000 1.067 178 Q CA -2.474 52.744 55.803 -0.975 0.000 0.839 178 Q CB 0.976 29.423 28.738 -0.486 0.000 1.354 178 Q HN 0.255 nan 8.270 nan 0.000 0.447 179 P HA 0.032 nan 4.420 nan 0.000 0.262 179 P C 0.575 177.605 177.300 -0.451 0.000 1.182 179 P CA 1.228 63.798 63.100 -0.884 0.000 0.761 179 P CB 0.292 31.723 31.700 -0.448 0.000 0.795 180 G N 1.969 110.645 108.800 -0.207 0.000 2.238 180 G HA2 -0.155 3.809 3.960 0.006 0.000 0.217 180 G HA3 -0.155 3.809 3.960 0.006 0.000 0.217 180 G C -0.114 174.766 174.900 -0.033 0.000 0.996 180 G CA -0.401 44.649 45.100 -0.083 0.000 0.632 180 G HN 0.484 nan 8.290 nan 0.000 0.503 181 D N 0.933 121.284 120.400 -0.081 0.000 2.329 181 D HA 0.465 5.109 4.640 0.006 0.000 0.246 181 D C 1.038 177.511 176.300 0.288 0.000 1.111 181 D CA -0.427 53.607 54.000 0.058 0.000 0.941 181 D CB 0.503 41.294 40.800 -0.016 0.000 1.169 181 D HN 0.295 nan 8.370 nan 0.000 0.441 182 R N 0.440 121.077 120.500 0.228 0.000 2.583 182 R HA 0.074 4.417 4.340 0.006 0.000 0.274 182 R C -0.272 176.193 176.300 0.274 0.000 0.998 182 R CA 0.114 56.357 56.100 0.239 0.000 1.081 182 R CB 0.107 30.540 30.300 0.221 0.000 0.940 182 R HN 0.385 nan 8.270 nan 0.000 0.413 183 C N 2.911 122.289 119.300 0.131 0.000 2.354 183 C HA 0.559 5.023 4.460 0.006 0.000 0.381 183 C C 0.246 175.163 174.990 -0.121 0.000 1.240 183 C CA -0.819 58.170 59.018 -0.049 0.000 2.089 183 C CB 1.312 28.978 27.740 -0.124 0.000 2.234 183 C HN 0.653 nan 8.230 nan 0.000 0.544 184 M N 1.550 121.015 119.600 -0.224 0.000 2.404 184 M HA 0.400 4.883 4.480 0.006 0.000 0.338 184 M C -0.527 175.585 176.300 -0.314 0.000 1.150 184 M CA -0.462 54.661 55.300 -0.294 0.000 1.016 184 M CB 1.035 33.465 32.600 -0.282 0.000 1.672 184 M HN 0.298 nan 8.290 nan 0.000 0.448 185 V N 3.493 123.190 119.914 -0.361 0.000 2.530 185 V HA 0.214 4.337 4.120 0.006 0.000 0.282 185 V C 0.434 176.423 176.094 -0.175 0.000 1.048 185 V CA -0.888 61.183 62.300 -0.381 0.000 0.997 185 V CB 1.070 32.612 31.823 -0.469 0.000 0.987 185 V HN 0.726 nan 8.190 nan 0.000 0.477 186 V N 4.804 124.659 119.914 -0.097 0.000 2.740 186 V HA 0.225 4.348 4.120 0.006 0.000 0.303 186 V C -0.807 175.278 176.094 -0.015 0.000 1.054 186 V CA -0.884 61.389 62.300 -0.046 0.000 1.106 186 V CB 0.364 32.179 31.823 -0.014 0.000 0.957 186 V HN 0.749 nan 8.190 nan 0.000 0.486 187 P HA -0.080 nan 4.420 nan 0.000 0.219 187 P C 1.612 178.923 177.300 0.019 0.000 1.146 187 P CA 1.935 65.039 63.100 0.008 0.000 0.808 187 P CB -0.145 31.549 31.700 -0.011 0.000 0.779 188 G N 0.359 109.169 108.800 0.017 0.000 2.479 188 G HA2 -0.148 3.816 3.960 0.006 0.000 0.220 188 G HA3 -0.148 3.816 3.960 0.006 0.000 0.220 188 G C 0.647 175.572 174.900 0.041 0.000 1.115 188 G CA 0.194 45.309 45.100 0.025 0.000 0.757 188 G HN 0.252 nan 8.290 nan 0.000 0.560 189 V N 2.438 122.388 119.914 0.061 0.000 2.397 189 V HA 0.258 4.381 4.120 0.006 0.000 0.262 189 V C 0.910 177.048 176.094 0.074 0.000 1.047 189 V CA -0.488 61.865 62.300 0.089 0.000 1.003 189 V CB 0.279 32.202 31.823 0.166 0.000 1.037 189 V HN 0.446 nan 8.190 nan 0.000 0.480 190 S N 4.651 120.385 115.700 0.058 0.000 2.569 190 S HA 0.275 4.748 4.470 0.006 0.000 0.274 190 S C 1.551 176.185 174.600 0.056 0.000 1.353 190 S CA 0.029 58.258 58.200 0.048 0.000 1.023 190 S CB 1.171 64.392 63.200 0.036 0.000 0.876 190 S HN 1.031 nan 8.310 nan 0.000 0.540 191 A N 0.980 123.828 122.820 0.047 0.000 1.948 191 A HA -0.157 4.167 4.320 0.006 0.000 0.220 191 A C 2.142 179.755 177.584 0.047 0.000 1.177 191 A CA 2.048 54.114 52.037 0.047 0.000 0.636 191 A CB -1.156 17.866 19.000 0.036 0.000 0.815 191 A HN 1.039 nan 8.150 nan 0.000 0.449 192 E N -0.175 120.048 120.200 0.037 0.000 2.112 192 E HA -0.143 4.210 4.350 0.006 0.000 0.190 192 E C 1.957 178.573 176.600 0.028 0.000 0.979 192 E CA 1.331 57.749 56.400 0.029 0.000 0.814 192 E CB -0.287 29.426 29.700 0.021 0.000 0.762 192 E HN 0.666 nan 8.360 nan 0.000 0.460 193 E N -0.265 119.954 120.200 0.031 0.000 2.150 193 E HA -0.154 4.199 4.350 0.006 0.000 0.193 193 E C 1.745 178.364 176.600 0.032 0.000 0.985 193 E CA 0.876 57.289 56.400 0.022 0.000 0.814 193 E CB -0.177 29.539 29.700 0.026 0.000 0.752 193 E HN 0.376 nan 8.360 nan 0.000 0.466 194 A N 1.132 124.002 122.820 0.085 0.000 2.172 194 A HA -0.149 4.174 4.320 0.006 0.000 0.216 194 A C 1.838 179.487 177.584 0.109 0.000 1.154 194 A CA 0.901 53.034 52.037 0.160 0.000 0.701 194 A CB -0.221 18.901 19.000 0.204 0.000 0.789 194 A HN 0.140 nan 8.150 nan 0.000 0.465 195 K N -0.686 119.747 120.400 0.056 0.000 2.025 195 K HA -0.091 4.232 4.320 0.006 0.000 0.207 195 K C 1.931 178.537 176.600 0.009 0.000 1.049 195 K CA 1.829 58.138 56.287 0.037 0.000 0.933 195 K CB -0.358 32.156 32.500 0.024 0.000 0.714 195 K HN 0.513 nan 8.250 nan 0.000 0.438 196 T N 1.791 116.332 114.554 -0.022 0.000 2.894 196 T HA -0.021 4.333 4.350 0.006 0.000 0.258 196 T C 1.734 176.362 174.700 -0.120 0.000 1.043 196 T CA 0.415 62.483 62.100 -0.054 0.000 1.141 196 T CB -0.038 68.797 68.868 -0.054 0.000 0.873 196 T HN -0.016 nan 8.240 nan 0.000 0.449 197 L N -0.079 121.024 121.223 -0.201 0.000 2.156 197 L HA 0.266 4.609 4.340 0.006 0.000 0.208 197 L C -0.176 176.231 176.870 -0.771 0.000 1.095 197 L CA 1.504 56.035 54.840 -0.514 0.000 0.770 197 L CB -0.629 41.045 42.059 -0.642 0.000 0.914 197 L HN 0.250 nan 8.230 nan 0.000 0.439 198 F N 0.180 120.138 119.950 0.014 0.000 2.769 198 F HA 0.339 4.867 4.527 0.002 0.000 0.358 198 F C -1.540 174.271 175.800 0.019 0.000 1.285 198 F CA -1.929 56.082 58.000 0.018 0.000 1.199 198 F CB 0.384 39.396 39.000 0.019 0.000 1.558 198 F HN -0.088 nan 8.300 nan 0.000 0.583 199 P HA -0.021 nan 4.420 nan 0.000 0.233 199 P C 0.158 177.512 177.300 0.089 0.000 1.167 199 P CA 0.980 64.129 63.100 0.083 0.000 0.770 199 P CB 0.475 32.200 31.700 0.042 0.000 0.837 200 N N -0.318 118.453 118.700 0.119 0.000 2.416 200 N HA 0.136 4.880 4.740 0.006 0.000 0.267 200 N C 0.425 175.996 175.510 0.102 0.000 1.294 200 N CA -0.159 52.947 53.050 0.094 0.000 0.891 200 N CB 0.282 38.819 38.487 0.082 0.000 1.238 200 N HN 0.292 nan 8.380 nan 0.000 0.508 201 M N 0.365 120.036 119.600 0.119 0.000 2.228 201 M HA 0.244 4.727 4.480 0.006 0.000 0.326 201 M C -0.251 176.090 176.300 0.069 0.000 1.122 201 M CA 0.190 55.542 55.300 0.087 0.000 1.161 201 M CB 1.424 34.071 32.600 0.079 0.000 1.437 201 M HN -0.065 nan 8.290 nan 0.000 0.465 202 E N 2.977 123.224 120.200 0.078 0.000 2.191 202 E HA 0.465 4.819 4.350 0.006 0.000 0.263 202 E C -1.924 174.740 176.600 0.106 0.000 0.881 202 E CA -0.802 55.646 56.400 0.081 0.000 0.757 202 E CB 1.961 31.706 29.700 0.075 0.000 1.147 202 E HN 0.672 nan 8.360 nan 0.000 0.414 203 V N 5.068 125.018 119.914 0.058 0.000 2.383 203 V HA 0.261 4.384 4.120 0.006 0.000 0.275 203 V C 0.221 176.337 176.094 0.037 0.000 1.036 203 V CA -0.552 61.766 62.300 0.030 0.000 0.889 203 V CB 1.169 32.991 31.823 -0.002 0.000 0.985 203 V HN 0.587 nan 8.190 nan 0.000 0.459 204 K N 3.683 124.117 120.400 0.056 0.000 2.172 204 K HA 0.683 5.007 4.320 0.006 0.000 0.276 204 K C 0.107 176.683 176.600 -0.041 0.000 1.013 204 K CA -0.498 55.813 56.287 0.040 0.000 0.913 204 K CB 1.271 33.853 32.500 0.138 0.000 1.055 204 K HN 0.824 nan 8.250 nan 0.000 0.461 205 A N 3.515 126.315 122.820 -0.034 0.000 2.454 205 A HA 0.346 4.670 4.320 0.006 0.000 0.260 205 A C -0.218 177.332 177.584 -0.057 0.000 1.106 205 A CA -0.480 51.528 52.037 -0.048 0.000 0.780 205 A CB -0.011 18.973 19.000 -0.027 0.000 1.044 205 A HN 0.561 nan 8.150 nan 0.000 0.498 206 V N 0.647 120.513 119.914 -0.080 0.000 2.960 206 V HA 0.605 4.728 4.120 0.006 0.000 0.315 206 V C -2.099 173.980 176.094 -0.026 0.000 1.087 206 V CA -1.727 60.533 62.300 -0.066 0.000 0.982 206 V CB 1.092 32.836 31.823 -0.133 0.000 1.039 206 V HN 0.585 nan 8.190 nan 0.000 0.437 207 P HA -0.103 nan 4.420 nan 0.000 0.219 207 P C 1.764 179.075 177.300 0.019 0.000 1.146 207 P CA 1.900 65.007 63.100 0.011 0.000 0.808 207 P CB 0.051 31.762 31.700 0.020 0.000 0.779 208 S N -1.582 114.139 115.700 0.034 0.000 2.474 208 S HA 0.045 4.518 4.470 0.006 0.000 0.235 208 S C 1.921 176.542 174.600 0.035 0.000 0.997 208 S CA 0.897 59.127 58.200 0.050 0.000 0.949 208 S CB -1.473 61.790 63.200 0.104 0.000 0.766 208 S HN 0.318 nan 8.310 nan 0.000 0.517 209 G N 1.202 110.009 108.800 0.012 0.000 2.189 209 G HA2 -0.308 3.655 3.960 0.006 0.000 0.267 209 G HA3 -0.308 3.655 3.960 0.006 0.000 0.267 209 G C 0.114 175.018 174.900 0.007 0.000 0.975 209 G CA 0.649 45.751 45.100 0.003 0.000 0.644 209 G HN 0.634 nan 8.290 nan 0.000 0.537 210 K N -0.265 120.152 120.400 0.029 0.000 2.120 210 K HA 0.503 4.826 4.320 0.006 0.000 0.245 210 K C 1.217 177.803 176.600 -0.024 0.000 1.024 210 K CA 0.052 56.375 56.287 0.061 0.000 0.906 210 K CB 0.748 33.361 32.500 0.188 0.000 1.051 210 K HN 0.291 nan 8.250 nan 0.000 0.491 211 G N 0.865 109.671 108.800 0.010 0.000 3.899 211 G HA2 0.034 3.998 3.960 0.006 0.000 0.293 211 G HA3 0.034 3.998 3.960 0.006 0.000 0.293 211 G C 0.479 175.345 174.900 -0.056 0.000 1.054 211 G CA -0.283 44.787 45.100 -0.051 0.000 0.846 211 G HN 0.696 nan 8.290 nan 0.000 0.525 212 Y N -1.534 118.752 120.300 -0.024 0.000 2.523 212 Y HA 0.432 4.985 4.550 0.005 0.000 0.279 212 Y C 0.817 176.667 175.900 -0.084 0.000 1.139 212 Y CA -0.945 57.127 58.100 -0.048 0.000 1.296 212 Y CB 0.210 38.643 38.460 -0.046 0.000 1.045 212 Y HN 0.024 nan 8.280 nan 0.000 0.538 213 L N 3.715 124.662 121.223 -0.460 0.000 2.389 213 L HA 0.369 4.712 4.340 0.006 0.000 0.265 213 L C -0.767 175.961 176.870 -0.236 0.000 1.167 213 L CA -0.464 54.173 54.840 -0.338 0.000 1.045 213 L CB -0.416 41.410 42.059 -0.389 0.000 1.351 213 L HN 0.163 nan 8.230 nan 0.000 0.419 214 R N 3.767 124.110 120.500 -0.261 0.000 2.409 214 R HA 0.394 4.737 4.340 0.006 0.000 0.313 214 R C -1.334 174.805 176.300 -0.268 0.000 0.953 214 R CA -0.671 55.328 56.100 -0.168 0.000 0.849 214 R CB 1.251 31.485 30.300 -0.110 0.000 1.171 214 R HN 0.257 nan 8.270 nan 0.000 0.458 215 Y N 0.543 120.786 120.300 -0.095 0.000 2.352 215 Y HA 0.432 4.984 4.550 0.004 0.000 0.326 215 Y C 0.908 176.737 175.900 -0.119 0.000 1.166 215 Y CA -0.272 57.772 58.100 -0.093 0.000 1.182 215 Y CB 2.244 40.676 38.460 -0.046 0.000 1.216 215 Y HN 0.383 nan 8.280 nan 0.000 0.474 216 T N 3.740 118.311 114.554 0.029 0.000 2.956 216 T HA 0.455 4.808 4.350 0.006 0.000 0.312 216 T C -3.017 171.724 174.700 0.068 0.000 1.151 216 T CA -2.314 59.783 62.100 -0.005 0.000 1.024 216 T CB 1.227 69.961 68.868 -0.223 0.000 1.140 216 T HN 0.208 nan 8.240 nan 0.000 0.473 217 P HA 0.104 nan 4.420 nan 0.000 0.267 217 P C -0.696 176.680 177.300 0.127 0.000 1.200 217 P CA -0.106 63.057 63.100 0.105 0.000 0.772 217 P CB 0.232 31.986 31.700 0.089 0.000 0.855 218 Q N 3.820 123.708 119.800 0.147 0.000 2.262 218 Q HA 0.006 4.350 4.340 0.006 0.000 0.298 218 Q C -1.921 174.167 176.000 0.146 0.000 1.083 218 Q CA -0.971 54.937 55.803 0.175 0.000 0.962 218 Q CB -0.547 28.320 28.738 0.214 0.000 1.104 218 Q HN 0.289 nan 8.270 nan 0.000 0.376 219 P HA -0.070 nan 4.420 nan 0.000 0.261 219 P C -1.324 176.040 177.300 0.105 0.000 1.183 219 P CA 0.106 63.292 63.100 0.144 0.000 0.761 219 P CB 0.415 32.217 31.700 0.169 0.000 0.785 220 K N 3.350 123.798 120.400 0.081 0.000 2.228 220 K HA 0.210 4.533 4.320 0.006 0.000 0.284 220 K C -0.379 176.249 176.600 0.048 0.000 1.088 220 K CA 0.346 56.668 56.287 0.058 0.000 0.941 220 K CB -0.673 31.852 32.500 0.043 0.000 1.158 220 K HN 0.253 nan 8.250 nan 0.000 0.438 221 S N 0.000 115.730 115.700 0.050 0.000 2.498 221 S HA 0.000 4.473 4.470 0.006 0.000 0.327 221 S CA 0.000 58.223 58.200 0.038 0.000 1.107 221 S CB 0.000 63.227 63.200 0.044 0.000 0.593 221 S HN 0.000 nan 8.310 nan 0.000 0.517