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 2f1d_1_K DATA FIRST_RESID 10 DATA SEQUENCE GRIGEVKRVT KETNVSVKIN LDGTGVADSS SGIPFLDHML DQLASHGLFD DATA SEQUENCE VHVRATGDVH IDDHHTNEDI ALAIGTALLK ALGERKGINR FGDFTAPLDE DATA SEQUENCE ALIHVSLDLS GRPYLGYNLE IPTQRVGTYD TQLVEHFFQS LVNTSGMTLH DATA SEQUENCE IRQLAGENSH HIIEATFKAF ARALRQATET DPR 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.910 174.900 0.016 0.000 0.946 10 G CA 0.000 45.108 45.100 0.012 0.000 0.502 11 R N 0.745 121.261 120.500 0.025 0.000 2.593 11 R HA 0.422 4.762 4.340 -0.000 0.000 0.282 11 R C -0.481 175.838 176.300 0.032 0.000 1.300 11 R CA -0.116 56.000 56.100 0.027 0.000 1.221 11 R CB 0.203 30.523 30.300 0.034 0.000 1.157 11 R HN 0.249 nan 8.270 nan 0.000 0.555 12 I N 1.753 122.336 120.570 0.022 0.000 2.354 12 I HA 0.290 4.460 4.170 -0.000 0.000 0.292 12 I C 0.698 176.823 176.117 0.013 0.000 0.989 12 I CA -0.448 60.864 61.300 0.021 0.000 1.188 12 I CB 1.921 39.929 38.000 0.013 0.000 1.342 12 I HN 0.536 nan 8.210 nan 0.000 0.457 13 G N 5.145 113.953 108.800 0.013 0.000 2.371 13 G HA2 0.549 4.508 3.960 -0.000 0.000 0.326 13 G HA3 0.549 4.508 3.960 -0.000 0.000 0.326 13 G C -0.878 174.028 174.900 0.010 0.000 1.127 13 G CA -0.298 44.806 45.100 0.006 0.000 0.885 13 G HN 0.629 nan 8.290 nan 0.000 0.477 14 E N 0.227 120.432 120.200 0.008 0.000 2.275 14 E HA 0.507 4.857 4.350 -0.000 0.000 0.270 14 E C -1.366 175.241 176.600 0.012 0.000 0.882 14 E CA -0.581 55.827 56.400 0.013 0.000 0.758 14 E CB 2.826 32.530 29.700 0.006 0.000 1.195 14 E HN 0.275 nan 8.360 nan 0.000 0.419 15 V N 1.477 121.403 119.914 0.020 0.000 2.686 15 V HA 0.616 4.736 4.120 -0.000 0.000 0.306 15 V C -0.312 175.796 176.094 0.023 0.000 1.065 15 V CA -0.966 61.343 62.300 0.015 0.000 0.894 15 V CB 1.483 33.310 31.823 0.007 0.000 1.004 15 V HN 0.656 nan 8.190 nan 0.000 0.424 16 K N 3.105 123.516 120.400 0.017 0.000 2.339 16 K HA 0.823 5.143 4.320 -0.000 0.000 0.264 16 K C -0.510 176.096 176.600 0.011 0.000 0.986 16 K CA -0.834 55.464 56.287 0.019 0.000 0.866 16 K CB 1.749 34.261 32.500 0.019 0.000 1.103 16 K HN 0.744 nan 8.250 nan 0.000 0.441 17 R N 1.986 122.491 120.500 0.009 0.000 2.480 17 R HA 0.645 4.985 4.340 -0.000 0.000 0.306 17 R C -1.545 174.757 176.300 0.004 0.000 0.958 17 R CA -0.534 55.568 56.100 0.003 0.000 0.861 17 R CB 1.697 31.996 30.300 -0.002 0.000 1.171 17 R HN 0.451 nan 8.270 nan 0.000 0.445 18 V N 3.043 122.958 119.914 0.002 0.000 2.604 18 V HA 0.576 4.696 4.120 -0.000 0.000 0.305 18 V C -0.092 176.000 176.094 -0.003 0.000 1.043 18 V CA -0.676 61.626 62.300 0.003 0.000 0.888 18 V CB 1.846 33.672 31.823 0.004 0.000 0.995 18 V HN 1.002 nan 8.190 nan 0.000 0.429 19 T N -0.240 114.312 114.554 -0.004 0.000 2.843 19 T HA 0.639 4.989 4.350 -0.000 0.000 0.302 19 T C 0.915 175.608 174.700 -0.011 0.000 1.232 19 T CA -0.028 62.064 62.100 -0.013 0.000 1.009 19 T CB 1.850 70.702 68.868 -0.027 0.000 1.254 19 T HN 0.814 nan 8.240 nan 0.000 0.504 20 K N 0.963 121.352 120.400 -0.018 0.000 2.090 20 K HA -0.285 4.035 4.320 -0.000 0.000 0.218 20 K C 1.861 178.460 176.600 -0.003 0.000 1.055 20 K CA 2.964 59.243 56.287 -0.013 0.000 0.941 20 K CB -1.660 30.823 32.500 -0.028 0.000 0.722 20 K HN 0.890 nan 8.250 nan 0.000 0.458 21 E N -0.768 119.417 120.200 -0.025 0.000 2.122 21 E HA 0.075 4.425 4.350 -0.000 0.000 0.190 21 E C 0.905 177.535 176.600 0.050 0.000 0.977 21 E CA 1.173 57.575 56.400 0.004 0.000 0.820 21 E CB 0.503 30.134 29.700 -0.115 0.000 0.770 21 E HN 0.809 nan 8.360 nan 0.000 0.462 22 T N -2.170 112.401 114.554 0.028 0.000 2.868 22 T HA 0.309 4.659 4.350 -0.000 0.000 0.306 22 T C -1.198 173.516 174.700 0.023 0.000 1.224 22 T CA -1.081 61.042 62.100 0.038 0.000 1.012 22 T CB 1.501 70.394 68.868 0.043 0.000 1.221 22 T HN -0.054 nan 8.240 nan 0.000 0.499 23 N N 1.896 120.611 118.700 0.025 0.000 2.626 23 N HA 0.437 5.177 4.740 -0.000 0.000 0.249 23 N C -1.453 174.067 175.510 0.017 0.000 1.021 23 N CA -0.310 52.751 53.050 0.019 0.000 0.886 23 N CB 1.510 40.009 38.487 0.019 0.000 1.149 23 N HN 0.522 nan 8.380 nan 0.000 0.517 24 V N 1.948 121.871 119.914 0.015 0.000 2.513 24 V HA 0.464 4.584 4.120 -0.000 0.000 0.299 24 V C -0.034 176.072 176.094 0.021 0.000 1.035 24 V CA -0.562 61.746 62.300 0.014 0.000 0.889 24 V CB 1.552 33.381 31.823 0.011 0.000 0.988 24 V HN 0.684 nan 8.190 nan 0.000 0.440 25 S N 4.763 120.479 115.700 0.026 0.000 2.647 25 S HA 0.827 5.297 4.470 -0.000 0.000 0.300 25 S C -1.332 173.314 174.600 0.076 0.000 1.129 25 S CA -0.424 57.810 58.200 0.057 0.000 1.029 25 S CB 1.593 64.842 63.200 0.082 0.000 1.007 25 S HN 0.469 nan 8.310 nan 0.000 0.484 26 V N 2.741 122.711 119.914 0.093 0.000 2.925 26 V HA 0.980 5.100 4.120 -0.000 0.000 0.311 26 V C -0.265 175.898 176.094 0.116 0.000 1.104 26 V CA -0.564 61.794 62.300 0.098 0.000 0.954 26 V CB 2.052 33.902 31.823 0.045 0.000 1.022 26 V HN 1.151 nan 8.190 nan 0.000 0.427 27 K N 3.972 124.454 120.400 0.136 0.000 2.690 27 K HA 0.729 5.049 4.320 -0.000 0.000 0.264 27 K C -1.391 175.259 176.600 0.084 0.000 1.040 27 K CA -0.313 56.029 56.287 0.090 0.000 0.946 27 K CB 1.130 33.665 32.500 0.058 0.000 1.268 27 K HN 0.664 nan 8.250 nan 0.000 0.473 28 I N 2.227 122.828 120.570 0.051 0.000 2.378 28 I HA 0.351 4.521 4.170 -0.000 0.000 0.291 28 I C -0.031 176.127 176.117 0.067 0.000 0.992 28 I CA -1.151 60.181 61.300 0.054 0.000 1.154 28 I CB 1.947 39.943 38.000 -0.007 0.000 1.315 28 I HN 0.661 nan 8.210 nan 0.000 0.448 29 N N 6.499 125.260 118.700 0.102 0.000 2.408 29 N HA 0.233 4.973 4.740 -0.000 0.000 0.257 29 N C 0.764 176.396 175.510 0.203 0.000 1.064 29 N CA -0.235 52.880 53.050 0.109 0.000 0.952 29 N CB 1.526 40.062 38.487 0.081 0.000 1.093 29 N HN 0.654 nan 8.380 nan 0.000 0.490 30 L N 1.765 123.104 121.223 0.192 0.000 2.201 30 L HA -0.041 4.299 4.340 -0.000 0.000 0.212 30 L C 0.266 177.225 176.870 0.149 0.000 1.105 30 L CA 1.011 56.036 54.840 0.309 0.000 0.775 30 L CB -0.018 42.163 42.059 0.203 0.000 0.913 30 L HN 0.451 nan 8.230 nan 0.000 0.440 31 D N 0.661 121.103 120.400 0.069 0.000 3.163 31 D HA 0.221 4.861 4.640 -0.000 0.000 0.284 31 D C 0.619 176.913 176.300 -0.009 0.000 1.368 31 D CA 0.105 54.106 54.000 0.002 0.000 0.895 31 D CB 0.750 41.553 40.800 0.005 0.000 1.061 31 D HN 0.143 nan 8.370 nan 0.000 0.496 32 G N -0.014 108.778 108.800 -0.014 0.000 2.583 32 G HA2 0.317 4.277 3.960 -0.000 0.000 0.280 32 G HA3 0.317 4.277 3.960 -0.000 0.000 0.280 32 G C 0.871 175.746 174.900 -0.041 0.000 1.376 32 G CA -0.255 44.842 45.100 -0.006 0.000 1.043 32 G HN 0.115 nan 8.290 nan 0.000 0.538 33 T N -4.270 110.268 114.554 -0.026 0.000 3.084 33 T HA 0.437 4.787 4.350 -0.000 0.000 0.270 33 T C 1.216 175.893 174.700 -0.038 0.000 1.008 33 T CA 0.947 63.024 62.100 -0.039 0.000 0.900 33 T CB 0.235 69.087 68.868 -0.026 0.000 1.084 33 T HN 2.200 nan 8.240 nan 0.000 0.538 34 G N 0.806 109.593 108.800 -0.021 0.000 2.288 34 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.205 34 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.205 34 G C -0.245 174.663 174.900 0.015 0.000 1.071 34 G CA -0.330 44.764 45.100 -0.010 0.000 0.788 34 G HN 0.613 nan 8.290 nan 0.000 0.491 35 V N 1.114 121.049 119.914 0.035 0.000 2.372 35 V HA 0.590 4.710 4.120 -0.000 0.000 0.261 35 V C 1.014 177.140 176.094 0.052 0.000 1.055 35 V CA 0.309 62.633 62.300 0.039 0.000 0.930 35 V CB 1.009 32.858 31.823 0.044 0.000 1.031 35 V HN 1.191 nan 8.190 nan 0.000 0.479 36 A N 4.243 127.084 122.820 0.036 0.000 2.302 36 A HA 0.583 4.903 4.320 -0.000 0.000 0.295 36 A C 0.123 177.722 177.584 0.025 0.000 1.235 36 A CA -0.193 51.861 52.037 0.028 0.000 0.876 36 A CB 0.153 19.160 19.000 0.011 0.000 1.133 36 A HN 0.802 nan 8.150 nan 0.000 0.533 37 D N 1.539 121.953 120.400 0.023 0.000 3.220 37 D HA 0.240 4.880 4.640 -0.000 0.000 0.309 37 D C -0.971 175.291 176.300 -0.063 0.000 1.276 37 D CA 0.041 54.051 54.000 0.017 0.000 0.736 37 D CB 0.250 41.110 40.800 0.100 0.000 1.304 37 D HN 0.238 nan 8.370 nan 0.000 0.582 38 S N -0.063 115.593 115.700 -0.074 0.000 2.473 38 S HA 0.660 5.129 4.470 -0.000 0.000 0.307 38 S C -0.467 174.074 174.600 -0.098 0.000 1.094 38 S CA -0.723 57.407 58.200 -0.115 0.000 1.070 38 S CB 1.940 65.082 63.200 -0.097 0.000 1.019 38 S HN 0.054 nan 8.310 nan 0.000 0.480 39 S N 1.719 117.352 115.700 -0.112 0.000 2.664 39 S HA 0.293 4.763 4.470 -0.000 0.000 0.262 39 S C 0.821 175.380 174.600 -0.069 0.000 1.229 39 S CA -0.705 57.450 58.200 -0.075 0.000 1.151 39 S CB 0.365 63.531 63.200 -0.058 0.000 1.054 39 S HN 0.764 nan 8.310 nan 0.000 0.483 40 S N 1.708 117.372 115.700 -0.060 0.000 2.503 40 S HA 0.341 4.811 4.470 -0.000 0.000 0.215 40 S C 1.561 176.151 174.600 -0.017 0.000 1.003 40 S CA 0.460 58.635 58.200 -0.042 0.000 0.910 40 S CB 0.130 63.300 63.200 -0.050 0.000 0.790 40 S HN 1.404 nan 8.310 nan 0.000 0.514 41 G N 1.162 109.953 108.800 -0.015 0.000 2.175 41 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 41 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 41 G C -0.020 174.888 174.900 0.013 0.000 0.982 41 G CA 0.177 45.279 45.100 0.004 0.000 0.641 41 G HN 0.576 nan 8.290 nan 0.000 0.527 42 I N 1.462 122.031 120.570 -0.003 0.000 2.428 42 I HA 0.262 4.432 4.170 -0.000 0.000 0.279 42 I C -1.259 174.836 176.117 -0.037 0.000 1.040 42 I CA -2.355 58.947 61.300 0.004 0.000 1.171 42 I CB 2.051 40.054 38.000 0.005 0.000 1.312 42 I HN -0.170 nan 8.210 nan 0.000 0.470 43 P HA -0.224 nan 4.420 nan 0.000 0.216 43 P C 1.491 178.781 177.300 -0.016 0.000 1.154 43 P CA 1.495 64.591 63.100 -0.007 0.000 0.865 43 P CB 0.163 31.878 31.700 0.025 0.000 0.789 44 F N -0.569 119.263 119.950 -0.197 0.000 2.206 44 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 44 F C 1.963 177.497 175.800 -0.444 0.000 1.090 44 F CA 0.762 58.600 58.000 -0.270 0.000 1.323 44 F CB -0.780 38.026 39.000 -0.322 0.000 1.028 44 F HN -0.243 nan 8.300 nan 0.000 0.492 45 L N 0.296 121.219 121.223 -0.501 0.000 2.141 45 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 45 L C 1.841 178.423 176.870 -0.480 0.000 1.094 45 L CA 1.800 56.267 54.840 -0.621 0.000 0.763 45 L CB -0.996 40.783 42.059 -0.467 0.000 0.908 45 L HN 0.007 nan 8.230 nan 0.000 0.437 46 D N -1.548 118.672 120.400 -0.300 0.000 2.097 46 D HA -0.230 4.410 4.640 -0.000 0.000 0.197 46 D C 2.007 178.169 176.300 -0.230 0.000 0.984 46 D CA 1.435 55.308 54.000 -0.212 0.000 0.826 46 D CB -0.230 40.499 40.800 -0.119 0.000 0.973 46 D HN 0.479 nan 8.370 nan 0.000 0.460 47 H N 0.014 118.862 119.070 -0.369 0.000 2.426 47 H HA -0.071 4.485 4.556 -0.000 0.000 0.298 47 H C 1.819 176.824 175.328 -0.540 0.000 1.107 47 H CA 1.408 57.216 56.048 -0.400 0.000 1.298 47 H CB 0.050 29.540 29.762 -0.454 0.000 1.377 47 H HN -0.023 nan 8.280 nan 0.000 0.519 48 M N -0.674 118.425 119.600 -0.835 0.000 2.334 48 M HA 0.004 4.484 4.480 -0.000 0.000 0.266 48 M C 2.161 177.955 176.300 -0.844 0.000 1.082 48 M CA 0.779 55.347 55.300 -1.219 0.000 1.141 48 M CB -0.465 30.924 32.600 -2.018 0.000 1.380 48 M HN 0.309 nan 8.290 nan 0.000 0.440 49 L N -0.320 120.587 121.223 -0.526 0.000 2.376 49 L HA -0.156 4.184 4.340 -0.000 0.000 0.219 49 L C 1.545 178.350 176.870 -0.108 0.000 1.133 49 L CA 0.489 55.214 54.840 -0.192 0.000 0.816 49 L CB -0.525 41.456 42.059 -0.131 0.000 0.933 49 L HN 0.187 nan 8.230 nan 0.000 0.449 50 D N -0.609 119.683 120.400 -0.181 0.000 2.194 50 D HA -0.116 4.524 4.640 -0.000 0.000 0.204 50 D C 2.311 178.572 176.300 -0.065 0.000 0.964 50 D CA 0.771 54.709 54.000 -0.103 0.000 0.846 50 D CB 0.133 40.866 40.800 -0.112 0.000 0.962 50 D HN 0.203 nan 8.370 nan 0.000 0.490 51 Q N -0.047 119.668 119.800 -0.143 0.000 2.245 51 Q HA -0.035 4.305 4.340 -0.000 0.000 0.201 51 Q C 2.117 178.220 176.000 0.173 0.000 0.955 51 Q CA 0.245 56.050 55.803 0.004 0.000 0.870 51 Q CB -0.112 28.520 28.738 -0.177 0.000 0.945 51 Q HN 0.259 nan 8.270 nan 0.000 0.461 52 L N 0.998 122.326 121.223 0.175 0.000 2.017 52 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 52 L C 2.152 179.216 176.870 0.324 0.000 1.073 52 L CA 2.163 57.203 54.840 0.334 0.000 0.745 52 L CB -1.018 41.267 42.059 0.378 0.000 0.894 52 L HN 0.100 nan 8.230 nan 0.000 0.432 53 A N -1.565 121.388 122.820 0.223 0.000 1.877 53 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 53 A C 2.545 180.199 177.584 0.117 0.000 1.186 53 A CA 2.097 54.251 52.037 0.196 0.000 0.620 53 A CB -1.257 17.813 19.000 0.117 0.000 0.822 53 A HN 0.539 nan 8.150 nan 0.000 0.443 54 S N -1.594 114.163 115.700 0.095 0.000 2.402 54 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 54 S C 1.783 176.315 174.600 -0.114 0.000 1.021 54 S CA 1.375 59.570 58.200 -0.008 0.000 0.974 54 S CB -0.482 62.721 63.200 0.005 0.000 0.800 54 S HN 0.732 nan 8.310 nan 0.000 0.484 55 H N -1.471 117.592 119.070 -0.013 0.000 2.654 55 H HA 0.276 4.832 4.556 -0.000 0.000 0.264 55 H C 1.568 176.827 175.328 -0.115 0.000 0.954 55 H CA 0.708 56.726 56.048 -0.051 0.000 1.199 55 H CB 0.331 30.084 29.762 -0.014 0.000 1.446 55 H HN 0.498 nan 8.280 nan 0.000 0.516 56 G N 0.456 109.249 108.800 -0.012 0.000 3.651 56 G HA2 0.240 4.200 3.960 -0.000 0.000 0.279 56 G HA3 0.240 4.200 3.960 -0.000 0.000 0.279 56 G C 0.652 175.130 174.900 -0.703 0.000 1.024 56 G CA -0.360 44.556 45.100 -0.306 0.000 0.813 56 G HN 0.252 nan 8.290 nan 0.000 0.518 57 L N -0.161 120.854 121.223 -0.347 0.000 3.983 57 L HA -0.218 4.122 4.340 -0.000 0.000 0.453 57 L C -0.208 176.473 176.870 -0.315 0.000 1.119 57 L CA 0.189 54.855 54.840 -0.291 0.000 0.924 57 L CB -1.876 40.023 42.059 -0.266 0.000 1.831 57 L HN 0.233 nan 8.230 nan 0.000 1.001 58 F N -0.234 119.711 119.950 -0.008 0.000 2.384 58 F HA 0.279 4.806 4.527 0.000 0.000 0.338 58 F C 1.208 177.016 175.800 0.013 0.000 1.103 58 F CA -0.724 57.278 58.000 0.003 0.000 1.157 58 F CB 0.528 39.538 39.000 0.015 0.000 1.167 58 F HN -0.076 nan 8.300 nan 0.000 0.529 59 D N 2.193 122.712 120.400 0.199 0.000 2.277 59 D HA 0.328 4.968 4.640 -0.000 0.000 0.249 59 D C -0.647 175.744 176.300 0.152 0.000 1.134 59 D CA 0.121 54.202 54.000 0.134 0.000 0.863 59 D CB 1.847 42.699 40.800 0.088 0.000 1.143 59 D HN 0.086 nan 8.370 nan 0.000 0.458 60 V N 3.752 123.746 119.914 0.133 0.000 2.443 60 V HA 0.149 4.269 4.120 -0.000 0.000 0.293 60 V C -0.401 175.768 176.094 0.126 0.000 1.021 60 V CA -0.683 61.689 62.300 0.119 0.000 0.848 60 V CB 1.834 33.719 31.823 0.102 0.000 0.998 60 V HN 0.539 nan 8.190 nan 0.000 0.424 61 H N 4.910 123.997 119.070 0.029 0.000 2.800 61 H HA 0.696 5.252 4.556 -0.000 0.000 0.322 61 H C -1.805 173.532 175.328 0.015 0.000 0.979 61 H CA -0.254 55.805 56.048 0.019 0.000 1.277 61 H CB 1.902 31.674 29.762 0.017 0.000 1.484 61 H HN 0.438 nan 8.280 nan 0.000 0.512 62 V N 5.349 125.076 119.914 -0.311 0.000 2.735 62 V HA 0.492 4.612 4.120 -0.000 0.000 0.310 62 V C -0.219 175.688 176.094 -0.311 0.000 1.061 62 V CA -0.868 61.299 62.300 -0.222 0.000 0.913 62 V CB 2.268 34.038 31.823 -0.089 0.000 1.005 62 V HN 0.673 nan 8.190 nan 0.000 0.428 63 R N 1.930 122.318 120.500 -0.188 0.000 2.533 63 R HA 0.824 5.164 4.340 -0.000 0.000 0.288 63 R C -1.070 175.203 176.300 -0.046 0.000 1.039 63 R CA 0.055 56.081 56.100 -0.124 0.000 0.909 63 R CB 1.982 32.225 30.300 -0.095 0.000 1.195 63 R HN 1.073 nan 8.270 nan 0.000 0.438 64 A N 1.720 124.521 122.820 -0.032 0.000 2.572 64 A HA 0.789 5.109 4.320 -0.000 0.000 0.295 64 A C -1.320 176.267 177.584 0.005 0.000 1.072 64 A CA -0.637 51.396 52.037 -0.006 0.000 0.691 64 A CB 2.319 21.317 19.000 -0.003 0.000 1.291 64 A HN 0.532 nan 8.150 nan 0.000 0.404 65 T N 0.784 115.350 114.554 0.020 0.000 3.355 65 T HA 0.634 4.984 4.350 -0.000 0.000 0.324 65 T C -0.087 174.642 174.700 0.048 0.000 0.932 65 T CA 0.157 62.274 62.100 0.029 0.000 1.032 65 T CB 1.122 70.003 68.868 0.022 0.000 1.027 65 T HN 1.580 nan 8.240 nan 0.000 0.456 66 G N 0.888 109.729 108.800 0.069 0.000 2.866 66 G HA2 0.527 4.487 3.960 -0.000 0.000 0.289 66 G HA3 0.527 4.487 3.960 -0.000 0.000 0.289 66 G C -0.387 174.604 174.900 0.150 0.000 1.396 66 G CA -0.843 44.317 45.100 0.100 0.000 0.848 66 G HN 0.488 nan 8.290 nan 0.000 0.515 67 D N -0.051 120.456 120.400 0.177 0.000 2.430 67 D HA -0.052 4.588 4.640 -0.000 0.000 0.240 67 D C 2.245 178.583 176.300 0.064 0.000 1.078 67 D CA 0.249 54.349 54.000 0.165 0.000 0.997 67 D CB 0.122 40.974 40.800 0.087 0.000 0.868 67 D HN 0.123 nan 8.370 nan 0.000 0.518 68 V N 1.669 121.664 119.914 0.135 0.000 2.511 68 V HA -0.357 3.763 4.120 -0.000 0.000 0.257 68 V C 2.439 178.570 176.094 0.063 0.000 1.088 68 V CA 2.064 64.410 62.300 0.076 0.000 1.098 68 V CB -0.816 31.059 31.823 0.086 0.000 0.674 68 V HN 0.658 nan 8.190 nan 0.000 0.470 69 H N -0.499 118.572 119.070 0.002 0.000 2.387 69 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 69 H C 2.159 177.478 175.328 -0.015 0.000 1.090 69 H CA 2.052 58.097 56.048 -0.003 0.000 1.332 69 H CB -0.592 29.172 29.762 0.002 0.000 1.386 69 H HN 0.444 nan 8.280 nan 0.000 0.516 70 I N 0.145 120.376 120.570 -0.566 0.000 2.193 70 I HA -0.072 4.098 4.170 -0.000 0.000 0.240 70 I C 0.288 176.268 176.117 -0.228 0.000 1.084 70 I CA 1.398 62.460 61.300 -0.397 0.000 1.365 70 I CB -0.004 37.727 38.000 -0.448 0.000 1.064 70 I HN 0.173 nan 8.210 nan 0.000 0.410 71 D N -1.376 118.898 120.400 -0.209 0.000 2.720 71 D HA 0.082 4.721 4.640 -0.000 0.000 0.239 71 D C -0.881 175.359 176.300 -0.100 0.000 1.218 71 D CA -0.462 53.444 54.000 -0.158 0.000 0.748 71 D CB 1.187 41.845 40.800 -0.236 0.000 1.387 71 D HN -0.162 nan 8.370 nan 0.000 0.438 72 D N -0.199 120.175 120.400 -0.043 0.000 2.349 72 D HA -0.011 4.629 4.640 -0.000 0.000 0.224 72 D C 1.333 177.634 176.300 0.000 0.000 1.029 72 D CA 0.513 54.519 54.000 0.010 0.000 0.879 72 D CB -0.026 40.815 40.800 0.068 0.000 0.906 72 D HN 0.483 nan 8.370 nan 0.000 0.528 73 H N -0.104 118.879 119.070 -0.145 0.000 2.299 73 H HA -0.055 4.501 4.556 -0.000 0.000 0.302 73 H C 1.761 177.047 175.328 -0.071 0.000 1.078 73 H CA 1.883 57.845 56.048 -0.144 0.000 1.323 73 H CB 0.117 29.774 29.762 -0.175 0.000 1.381 73 H HN 0.287 nan 8.280 nan 0.000 0.498 74 H N -1.506 117.628 119.070 0.106 0.000 2.353 74 H HA -0.096 4.460 4.556 -0.000 0.000 0.300 74 H C 2.021 177.336 175.328 -0.022 0.000 1.090 74 H CA 1.221 57.303 56.048 0.057 0.000 1.327 74 H CB 0.216 30.011 29.762 0.055 0.000 1.383 74 H HN 0.356 nan 8.280 nan 0.000 0.508 75 T N 0.412 115.036 114.554 0.118 0.000 2.701 75 T HA -0.185 4.165 4.350 -0.000 0.000 0.263 75 T C 1.907 176.622 174.700 0.026 0.000 1.040 75 T CA 1.100 63.239 62.100 0.064 0.000 1.147 75 T CB -0.358 68.547 68.868 0.062 0.000 0.865 75 T HN 0.468 nan 8.240 nan 0.000 0.426 76 N N 1.119 119.823 118.700 0.008 0.000 2.094 76 N HA -0.225 4.515 4.740 -0.000 0.000 0.191 76 N C 1.916 177.395 175.510 -0.052 0.000 1.023 76 N CA 1.794 54.852 53.050 0.015 0.000 0.857 76 N CB -0.103 38.389 38.487 0.008 0.000 1.013 76 N HN 0.572 nan 8.380 nan 0.000 0.426 77 E N -0.143 119.936 120.200 -0.201 0.000 2.107 77 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 77 E C 0.958 177.500 176.600 -0.096 0.000 0.982 77 E CA 1.173 57.423 56.400 -0.250 0.000 0.809 77 E CB 0.075 29.569 29.700 -0.342 0.000 0.756 77 E HN 0.322 nan 8.360 nan 0.000 0.459 78 D N 0.105 120.479 120.400 -0.043 0.000 2.234 78 D HA -0.046 4.594 4.640 -0.000 0.000 0.205 78 D C 1.883 178.175 176.300 -0.013 0.000 0.962 78 D CA 0.552 54.540 54.000 -0.021 0.000 0.855 78 D CB 0.062 40.860 40.800 -0.003 0.000 0.951 78 D HN 0.303 nan 8.370 nan 0.000 0.500 79 I N 1.156 121.730 120.570 0.007 0.000 2.233 79 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 79 I C 2.473 178.592 176.117 0.003 0.000 1.093 79 I CA 0.863 62.181 61.300 0.030 0.000 1.380 79 I CB -0.176 37.871 38.000 0.079 0.000 1.067 79 I HN -0.091 nan 8.210 nan 0.000 0.413 80 A N 1.105 123.905 122.820 -0.034 0.000 1.859 80 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 80 A C 2.250 179.712 177.584 -0.203 0.000 1.198 80 A CA 1.734 53.609 52.037 -0.270 0.000 0.629 80 A CB -1.146 17.635 19.000 -0.365 0.000 0.830 80 A HN 0.404 nan 8.150 nan 0.000 0.446 81 L N -0.939 120.211 121.223 -0.122 0.000 2.265 81 L HA -0.156 4.184 4.340 -0.000 0.000 0.215 81 L C 2.895 179.728 176.870 -0.062 0.000 1.117 81 L CA 0.755 55.544 54.840 -0.084 0.000 0.782 81 L CB -0.422 41.606 42.059 -0.052 0.000 0.914 81 L HN 0.481 nan 8.230 nan 0.000 0.441 82 A N 0.185 122.975 122.820 -0.050 0.000 1.878 82 A HA -0.051 4.269 4.320 -0.000 0.000 0.213 82 A C 2.173 179.737 177.584 -0.033 0.000 1.192 82 A CA 0.917 52.937 52.037 -0.029 0.000 0.619 82 A CB -0.422 18.572 19.000 -0.010 0.000 0.837 82 A HN 0.265 nan 8.150 nan 0.000 0.446 83 I N 0.133 120.677 120.570 -0.043 0.000 2.286 83 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 83 I C 2.649 178.729 176.117 -0.061 0.000 1.115 83 I CA 1.155 62.430 61.300 -0.042 0.000 1.392 83 I CB -0.416 37.567 38.000 -0.029 0.000 1.065 83 I HN 0.386 nan 8.210 nan 0.000 0.418 84 G N -0.107 108.643 108.800 -0.084 0.000 2.440 84 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 84 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 84 G C 1.670 176.540 174.900 -0.049 0.000 1.154 84 G CA 1.449 46.506 45.100 -0.071 0.000 0.767 84 G HN 0.290 nan 8.290 nan 0.000 0.552 85 T N 1.493 116.022 114.554 -0.043 0.000 2.788 85 T HA 0.057 4.407 4.350 -0.000 0.000 0.268 85 T C 2.778 177.463 174.700 -0.024 0.000 1.044 85 T CA 1.368 63.450 62.100 -0.029 0.000 1.139 85 T CB -0.273 68.581 68.868 -0.024 0.000 0.867 85 T HN 0.375 nan 8.240 nan 0.000 0.454 86 A N 0.934 123.739 122.820 -0.025 0.000 1.930 86 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 86 A C 2.160 179.727 177.584 -0.028 0.000 1.175 86 A CA 1.018 53.044 52.037 -0.019 0.000 0.627 86 A CB -0.638 18.354 19.000 -0.014 0.000 0.815 86 A HN 0.359 nan 8.150 nan 0.000 0.443 87 L N -1.134 120.063 121.223 -0.044 0.000 2.109 87 L HA -0.034 4.306 4.340 -0.000 0.000 0.207 87 L C 2.251 179.101 176.870 -0.033 0.000 1.086 87 L CA 1.316 56.123 54.840 -0.054 0.000 0.760 87 L CB -0.615 41.401 42.059 -0.072 0.000 0.910 87 L HN 0.396 nan 8.230 nan 0.000 0.437 88 L N -0.722 120.485 121.223 -0.028 0.000 2.044 88 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 88 L C 2.409 179.271 176.870 -0.014 0.000 1.075 88 L CA 1.717 56.545 54.840 -0.021 0.000 0.747 88 L CB -0.569 41.478 42.059 -0.020 0.000 0.903 88 L HN 0.134 nan 8.230 nan 0.000 0.435 89 K N -0.873 119.520 120.400 -0.013 0.000 2.147 89 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 89 K C 1.980 178.578 176.600 -0.004 0.000 1.049 89 K CA 1.197 57.480 56.287 -0.007 0.000 0.936 89 K CB -0.232 32.264 32.500 -0.006 0.000 0.722 89 K HN 0.457 nan 8.250 nan 0.000 0.446 90 A N 0.474 123.292 122.820 -0.004 0.000 2.016 90 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 90 A C 1.849 179.438 177.584 0.009 0.000 1.162 90 A CA 0.817 52.857 52.037 0.004 0.000 0.662 90 A CB -0.245 18.758 19.000 0.005 0.000 0.812 90 A HN 0.163 nan 8.150 nan 0.000 0.450 91 L N -0.994 120.230 121.223 0.002 0.000 2.465 91 L HA 0.138 4.478 4.340 -0.000 0.000 0.224 91 L C 1.818 178.690 176.870 0.004 0.000 1.145 91 L CA 0.505 55.348 54.840 0.005 0.000 0.834 91 L CB -0.623 41.433 42.059 -0.004 0.000 0.944 91 L HN 0.637 nan 8.230 nan 0.000 0.451 92 G N 0.351 109.153 108.800 0.002 0.000 2.556 92 G HA2 -0.465 3.495 3.960 -0.000 0.000 0.283 92 G HA3 -0.465 3.495 3.960 -0.000 0.000 0.283 92 G C 0.572 175.471 174.900 -0.002 0.000 1.177 92 G CA 0.441 45.542 45.100 0.001 0.000 0.978 92 G HN 0.309 nan 8.290 nan 0.000 0.554 93 E N 0.742 120.941 120.200 -0.001 0.000 2.419 93 E HA 0.426 4.776 4.350 -0.000 0.000 0.190 93 E C 1.253 177.851 176.600 -0.003 0.000 1.040 93 E CA 1.111 57.510 56.400 -0.002 0.000 0.900 93 E CB -0.489 29.211 29.700 -0.000 0.000 1.054 93 E HN 1.148 nan 8.360 nan 0.000 0.462 94 R N -1.971 118.527 120.500 -0.004 0.000 3.875 94 R HA -0.141 4.199 4.340 -0.000 0.000 0.321 94 R C 0.663 176.963 176.300 -0.001 0.000 1.196 94 R CA 0.902 56.998 56.100 -0.006 0.000 0.868 94 R CB -2.891 27.400 30.300 -0.016 0.000 1.333 94 R HN 0.605 nan 8.270 nan 0.000 0.522 95 K N 1.139 121.540 120.400 0.003 0.000 2.383 95 K HA 0.400 4.720 4.320 -0.000 0.000 0.286 95 K C 1.343 177.948 176.600 0.009 0.000 1.051 95 K CA 0.672 56.962 56.287 0.006 0.000 0.974 95 K CB 0.200 32.704 32.500 0.006 0.000 0.968 95 K HN 0.675 nan 8.250 nan 0.000 0.475 96 G N 1.431 110.238 108.800 0.012 0.000 2.184 96 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.264 96 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.264 96 G C 0.398 175.309 174.900 0.019 0.000 0.975 96 G CA 0.411 45.521 45.100 0.016 0.000 0.642 96 G HN 1.684 nan 8.290 nan 0.000 0.536 97 I N -2.536 118.044 120.570 0.017 0.000 2.519 97 I HA 0.414 4.584 4.170 -0.000 0.000 0.287 97 I C 1.352 177.489 176.117 0.035 0.000 1.047 97 I CA -0.720 60.592 61.300 0.020 0.000 1.381 97 I CB 0.614 38.620 38.000 0.011 0.000 1.417 97 I HN -0.140 nan 8.210 nan 0.000 0.540 98 N N 3.585 122.314 118.700 0.049 0.000 2.069 98 N HA -0.280 4.460 4.740 -0.000 0.000 0.196 98 N C 1.417 176.995 175.510 0.114 0.000 1.024 98 N CA 2.078 55.180 53.050 0.087 0.000 0.869 98 N CB -0.485 38.055 38.487 0.087 0.000 1.035 98 N HN 0.850 nan 8.380 nan 0.000 0.434 99 R N -2.688 117.835 120.500 0.038 0.000 3.331 99 R HA -0.202 4.138 4.340 -0.000 0.000 0.316 99 R C -0.690 175.489 176.300 -0.201 0.000 0.631 99 R CA 1.176 57.222 56.100 -0.090 0.000 1.595 99 R CB -1.418 28.793 30.300 -0.147 0.000 1.609 99 R HN 0.168 nan 8.270 nan 0.000 0.455 100 F N 0.246 120.218 119.950 0.038 0.000 2.397 100 F HA 0.605 5.132 4.527 -0.000 0.000 0.331 100 F C 1.074 176.904 175.800 0.051 0.000 1.090 100 F CA 0.395 58.423 58.000 0.048 0.000 1.065 100 F CB 1.894 40.924 39.000 0.051 0.000 1.184 100 F HN 0.146 nan 8.300 nan 0.000 0.499 101 G N 1.003 109.944 108.800 0.235 0.000 2.571 101 G HA2 0.513 4.473 3.960 -0.000 0.000 0.304 101 G HA3 0.513 4.473 3.960 -0.000 0.000 0.304 101 G C -2.335 172.685 174.900 0.200 0.000 1.314 101 G CA -0.513 44.693 45.100 0.177 0.000 0.975 101 G HN 0.561 nan 8.290 nan 0.000 0.485 102 D N -0.173 120.357 120.400 0.218 0.000 2.891 102 D HA 0.634 5.274 4.640 -0.000 0.000 0.224 102 D C -1.796 174.710 176.300 0.343 0.000 1.321 102 D CA -0.260 53.885 54.000 0.242 0.000 0.929 102 D CB 1.499 42.426 40.800 0.213 0.000 1.551 102 D HN 0.221 nan 8.370 nan 0.000 0.574 103 F N 1.609 121.648 119.950 0.147 0.000 2.672 103 F HA 0.499 5.026 4.527 -0.000 0.000 0.311 103 F C -1.239 174.678 175.800 0.194 0.000 1.113 103 F CA -0.283 57.801 58.000 0.140 0.000 0.996 103 F CB 2.468 41.522 39.000 0.089 0.000 1.286 103 F HN 0.161 nan 8.300 nan 0.000 0.441 104 T N 3.878 118.334 114.554 -0.163 0.000 2.815 104 T HA 0.785 5.135 4.350 -0.000 0.000 0.289 104 T C -1.015 173.669 174.700 -0.026 0.000 1.000 104 T CA -0.441 61.660 62.100 0.001 0.000 0.958 104 T CB 1.134 69.961 68.868 -0.068 0.000 0.944 104 T HN 0.736 nan 8.240 nan 0.000 0.442 105 A N 5.628 128.556 122.820 0.180 0.000 2.342 105 A HA 0.922 5.242 4.320 -0.000 0.000 0.323 105 A C -2.834 174.815 177.584 0.107 0.000 1.125 105 A CA -1.895 50.270 52.037 0.213 0.000 0.785 105 A CB 1.164 20.343 19.000 0.298 0.000 1.221 105 A HN 0.501 nan 8.150 nan 0.000 0.463 106 P HA 0.578 nan 4.420 nan 0.000 0.287 106 P C -1.278 176.037 177.300 0.025 0.000 1.279 106 P CA -0.631 62.495 63.100 0.043 0.000 0.867 106 P CB 1.562 33.278 31.700 0.027 0.000 1.127 107 L N 2.536 123.751 121.223 -0.012 0.000 2.485 107 L HA 0.443 4.783 4.340 -0.000 0.000 0.260 107 L C -0.172 176.586 176.870 -0.187 0.000 0.998 107 L CA 0.307 55.087 54.840 -0.099 0.000 0.883 107 L CB -0.557 41.437 42.059 -0.107 0.000 1.196 107 L HN 0.370 nan 8.230 nan 0.000 0.443 108 D N 1.689 122.007 120.400 -0.136 0.000 3.996 108 D HA -0.303 4.337 4.640 -0.000 0.000 0.140 108 D C 1.114 177.417 176.300 0.003 0.000 0.829 108 D CA 1.816 55.769 54.000 -0.079 0.000 1.111 108 D CB -0.355 40.362 40.800 -0.137 0.000 0.516 108 D HN 0.724 nan 8.370 nan 0.000 0.517 109 E N 2.246 122.488 120.200 0.070 0.000 2.285 109 E HA 0.141 4.491 4.350 -0.000 0.000 0.194 109 E C 0.760 177.407 176.600 0.079 0.000 0.997 109 E CA 1.113 57.563 56.400 0.083 0.000 0.845 109 E CB -0.208 29.559 29.700 0.112 0.000 0.782 109 E HN 0.501 nan 8.360 nan 0.000 0.491 110 A N 1.157 124.034 122.820 0.096 0.000 2.351 110 A HA 0.493 4.813 4.320 -0.000 0.000 0.257 110 A C -0.369 177.249 177.584 0.056 0.000 1.087 110 A CA -0.356 51.736 52.037 0.091 0.000 0.798 110 A CB 0.397 19.478 19.000 0.135 0.000 1.033 110 A HN 0.294 nan 8.150 nan 0.000 0.488 111 L N 2.791 124.046 121.223 0.053 0.000 2.845 111 L HA 0.400 4.740 4.340 -0.000 0.000 0.253 111 L C -1.593 175.307 176.870 0.051 0.000 0.959 111 L CA -0.124 54.743 54.840 0.044 0.000 1.001 111 L CB 1.143 43.217 42.059 0.026 0.000 1.374 111 L HN 0.552 nan 8.230 nan 0.000 0.469 112 I N 3.120 123.730 120.570 0.068 0.000 2.525 112 I HA 0.419 4.589 4.170 -0.000 0.000 0.301 112 I C -0.088 176.108 176.117 0.131 0.000 0.992 112 I CA -0.448 60.896 61.300 0.073 0.000 1.162 112 I CB 1.571 39.601 38.000 0.050 0.000 1.332 112 I HN 0.677 nan 8.210 nan 0.000 0.458 113 H N 4.885 123.963 119.070 0.013 0.000 2.481 113 H HA 0.657 5.213 4.556 -0.000 0.000 0.333 113 H C -1.761 173.596 175.328 0.049 0.000 1.066 113 H CA -0.600 55.465 56.048 0.028 0.000 1.209 113 H CB 2.020 31.787 29.762 0.008 0.000 1.445 113 H HN 0.351 nan 8.280 nan 0.000 0.488 114 V N 4.309 124.118 119.914 -0.174 0.000 2.487 114 V HA 0.217 4.337 4.120 -0.000 0.000 0.298 114 V C -0.162 175.788 176.094 -0.240 0.000 1.028 114 V CA -0.667 61.517 62.300 -0.193 0.000 0.860 114 V CB 1.462 33.301 31.823 0.027 0.000 0.991 114 V HN 0.758 nan 8.190 nan 0.000 0.427 115 S N 5.524 121.084 115.700 -0.234 0.000 2.502 115 S HA 0.922 5.391 4.470 -0.000 0.000 0.304 115 S C -0.910 173.760 174.600 0.117 0.000 1.097 115 S CA -0.489 57.700 58.200 -0.018 0.000 1.045 115 S CB 1.168 64.364 63.200 -0.007 0.000 1.019 115 S HN 0.789 nan 8.310 nan 0.000 0.481 116 L N 1.674 122.993 121.223 0.159 0.000 2.389 116 L HA 0.941 5.281 4.340 -0.000 0.000 0.249 116 L C -1.500 175.446 176.870 0.126 0.000 1.083 116 L CA -0.721 54.203 54.840 0.140 0.000 0.876 116 L CB 1.644 43.767 42.059 0.108 0.000 1.489 116 L HN 0.516 nan 8.230 nan 0.000 0.412 117 D N 0.467 120.863 120.400 -0.006 0.000 2.891 117 D HA 0.338 4.978 4.640 -0.000 0.000 0.224 117 D C -1.481 174.699 176.300 -0.199 0.000 1.321 117 D CA -0.175 53.669 54.000 -0.261 0.000 0.929 117 D CB 1.666 42.309 40.800 -0.260 0.000 1.551 117 D HN 0.765 nan 8.370 nan 0.000 0.574 118 L N 3.588 124.674 121.223 -0.229 0.000 2.404 118 L HA 0.196 4.536 4.340 -0.000 0.000 0.277 118 L C 1.406 178.191 176.870 -0.142 0.000 1.184 118 L CA -0.130 54.630 54.840 -0.134 0.000 1.013 118 L CB 0.289 42.289 42.059 -0.098 0.000 1.318 118 L HN 0.410 nan 8.230 nan 0.000 0.435 119 S N -0.415 115.222 115.700 -0.105 0.000 2.540 119 S HA 0.133 4.603 4.470 -0.000 0.000 0.222 119 S C 1.377 175.949 174.600 -0.045 0.000 1.008 119 S CA 0.296 58.443 58.200 -0.089 0.000 0.939 119 S CB 0.734 63.891 63.200 -0.072 0.000 0.865 119 S HN 0.759 nan 8.310 nan 0.000 0.499 120 G N 1.853 110.632 108.800 -0.035 0.000 2.203 120 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.263 120 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.263 120 G C -0.058 174.837 174.900 -0.008 0.000 1.012 120 G CA 0.262 45.350 45.100 -0.019 0.000 0.749 120 G HN 0.628 nan 8.290 nan 0.000 0.512 121 R N 0.365 120.864 120.500 -0.002 0.000 2.507 121 R HA 0.344 4.684 4.340 -0.000 0.000 0.298 121 R C -2.836 173.485 176.300 0.035 0.000 1.087 121 R CA -1.808 54.302 56.100 0.016 0.000 0.917 121 R CB 2.638 32.949 30.300 0.018 0.000 1.173 121 R HN 0.114 nan 8.270 nan 0.000 0.472 122 P HA 0.048 nan 4.420 nan 0.000 0.276 122 P C -1.376 175.992 177.300 0.113 0.000 1.235 122 P CA 0.015 63.139 63.100 0.041 0.000 0.772 122 P CB 0.653 32.358 31.700 0.008 0.000 0.871 123 Y N 3.434 123.694 120.300 -0.066 0.000 2.424 123 Y HA 0.457 5.007 4.550 -0.000 0.000 0.323 123 Y C -2.064 173.754 175.900 -0.137 0.000 1.174 123 Y CA -1.164 56.886 58.100 -0.083 0.000 1.060 123 Y CB 1.527 39.942 38.460 -0.075 0.000 1.314 123 Y HN 0.255 nan 8.280 nan 0.000 0.439 124 L N 5.510 126.265 121.223 -0.779 0.000 2.349 124 L HA 0.876 5.216 4.340 -0.000 0.000 0.278 124 L C -0.550 175.924 176.870 -0.661 0.000 0.996 124 L CA -0.226 54.296 54.840 -0.531 0.000 0.825 124 L CB 1.730 43.606 42.059 -0.304 0.000 1.243 124 L HN 0.803 nan 8.230 nan 0.000 0.412 125 G N 3.897 112.537 108.800 -0.267 0.000 2.800 125 G HA2 0.284 4.244 3.960 -0.000 0.000 0.340 125 G HA3 0.284 4.244 3.960 -0.000 0.000 0.340 125 G C -1.633 173.334 174.900 0.112 0.000 1.089 125 G CA -0.234 44.919 45.100 0.088 0.000 1.144 125 G HN 0.545 nan 8.290 nan 0.000 0.461 126 Y N 2.501 122.768 120.300 -0.056 0.000 2.385 126 Y HA 0.387 4.937 4.550 -0.000 0.000 0.341 126 Y C -0.104 175.797 175.900 0.001 0.000 0.965 126 Y CA -1.318 56.755 58.100 -0.044 0.000 1.180 126 Y CB 1.252 39.682 38.460 -0.049 0.000 1.139 126 Y HN 0.525 nan 8.280 nan 0.000 0.502 127 N N 5.673 124.235 118.700 -0.230 0.000 2.723 127 N HA 0.280 5.020 4.740 -0.000 0.000 0.290 127 N C -1.933 173.415 175.510 -0.269 0.000 1.882 127 N CA -0.355 52.600 53.050 -0.157 0.000 0.851 127 N CB 0.877 39.338 38.487 -0.043 0.000 1.234 127 N HN 0.329 nan 8.380 nan 0.000 0.491 128 L N 1.051 121.978 121.223 -0.494 0.000 2.349 128 L HA 0.639 4.979 4.340 -0.000 0.000 0.278 128 L C -0.350 176.406 176.870 -0.191 0.000 0.996 128 L CA -0.381 54.194 54.840 -0.442 0.000 0.825 128 L CB 1.323 42.861 42.059 -0.869 0.000 1.243 128 L HN 0.354 nan 8.230 nan 0.000 0.412 129 E N 6.023 126.178 120.200 -0.074 0.000 2.121 129 E HA 0.517 4.867 4.350 -0.000 0.000 0.255 129 E C -0.717 175.899 176.600 0.027 0.000 0.906 129 E CA -0.353 56.046 56.400 -0.002 0.000 0.745 129 E CB 0.524 30.225 29.700 0.002 0.000 1.155 129 E HN 0.607 nan 8.360 nan 0.000 0.424 130 I N 3.857 124.463 120.570 0.060 0.000 2.312 130 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 130 I C -1.137 175.012 176.117 0.053 0.000 1.031 130 I CA -1.794 59.550 61.300 0.074 0.000 1.293 130 I CB 2.039 40.108 38.000 0.114 0.000 1.403 130 I HN 0.455 nan 8.210 nan 0.000 0.484 131 P HA 0.018 nan 4.420 nan 0.000 0.241 131 P C 0.137 177.447 177.300 0.018 0.000 1.191 131 P CA 0.482 63.598 63.100 0.027 0.000 0.771 131 P CB -0.057 31.657 31.700 0.023 0.000 0.929 132 T N -3.669 110.896 114.554 0.018 0.000 2.856 132 T HA 0.313 4.663 4.350 -0.000 0.000 0.283 132 T C 0.914 175.611 174.700 -0.005 0.000 1.008 132 T CA -0.709 61.392 62.100 0.001 0.000 0.997 132 T CB 2.031 70.893 68.868 -0.010 0.000 0.992 132 T HN -0.113 nan 8.240 nan 0.000 0.454 133 Q N 0.404 120.194 119.800 -0.016 0.000 2.369 133 Q HA 0.100 4.440 4.340 -0.000 0.000 0.206 133 Q C 0.447 176.415 176.000 -0.053 0.000 0.963 133 Q CA 0.828 56.614 55.803 -0.028 0.000 0.894 133 Q CB 0.214 28.935 28.738 -0.028 0.000 0.965 133 Q HN 0.499 nan 8.270 nan 0.000 0.475 134 R N -0.049 120.416 120.500 -0.058 0.000 2.535 134 R HA 0.277 4.617 4.340 -0.000 0.000 0.274 134 R C -1.599 174.638 176.300 -0.106 0.000 1.090 134 R CA -0.347 55.702 56.100 -0.084 0.000 0.930 134 R CB 2.225 32.483 30.300 -0.071 0.000 1.223 134 R HN -0.098 nan 8.270 nan 0.000 0.441 135 V N 1.691 121.498 119.914 -0.180 0.000 2.313 135 V HA 0.813 4.933 4.120 -0.000 0.000 0.278 135 V C 0.854 176.755 176.094 -0.322 0.000 1.017 135 V CA 0.224 62.345 62.300 -0.298 0.000 0.823 135 V CB 0.424 31.918 31.823 -0.547 0.000 1.010 135 V HN 1.037 nan 8.190 nan 0.000 0.443 136 G N 5.138 113.838 108.800 -0.167 0.000 2.557 136 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.292 136 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.292 136 G C 0.928 175.797 174.900 -0.051 0.000 1.162 136 G CA 1.160 46.209 45.100 -0.086 0.000 0.964 136 G HN 1.985 nan 8.290 nan 0.000 0.541 137 T N -2.645 111.904 114.554 -0.008 0.000 3.069 137 T HA 0.423 4.773 4.350 -0.000 0.000 0.252 137 T C 0.588 175.315 174.700 0.044 0.000 1.053 137 T CA 0.899 63.006 62.100 0.012 0.000 0.964 137 T CB 0.249 69.135 68.868 0.029 0.000 1.005 137 T HN 0.910 nan 8.240 nan 0.000 0.532 138 Y N 3.564 123.786 120.300 -0.129 0.000 2.585 138 Y HA 0.344 4.894 4.550 -0.000 0.000 0.354 138 Y C 0.273 176.112 175.900 -0.102 0.000 1.024 138 Y CA -1.955 56.078 58.100 -0.113 0.000 1.321 138 Y CB -0.271 38.091 38.460 -0.163 0.000 1.151 138 Y HN 0.146 nan 8.280 nan 0.000 0.525 139 D N 3.614 123.800 120.400 -0.356 0.000 2.658 139 D HA -0.124 4.516 4.640 -0.000 0.000 0.230 139 D C 0.734 176.731 176.300 -0.505 0.000 1.118 139 D CA 0.873 54.668 54.000 -0.342 0.000 0.848 139 D CB 1.271 41.910 40.800 -0.268 0.000 1.160 139 D HN 0.730 nan 8.370 nan 0.000 0.497 140 T N 3.544 117.952 114.554 -0.244 0.000 3.054 140 T HA -0.069 4.281 4.350 -0.000 0.000 0.259 140 T C 1.708 176.370 174.700 -0.064 0.000 1.092 140 T CA 0.563 62.581 62.100 -0.136 0.000 1.121 140 T CB 0.138 68.991 68.868 -0.025 0.000 0.912 140 T HN 0.464 nan 8.240 nan 0.000 0.489 141 Q N 0.450 120.206 119.800 -0.073 0.000 2.291 141 Q HA -0.009 4.331 4.340 -0.000 0.000 0.206 141 Q C 1.679 177.668 176.000 -0.018 0.000 0.976 141 Q CA 0.780 56.577 55.803 -0.011 0.000 0.875 141 Q CB -0.207 28.532 28.738 0.001 0.000 0.927 141 Q HN 0.343 nan 8.270 nan 0.000 0.450 142 L N -0.200 120.948 121.223 -0.125 0.000 2.362 142 L HA -0.124 4.216 4.340 -0.000 0.000 0.219 142 L C 2.036 178.969 176.870 0.106 0.000 1.134 142 L CA 1.074 55.861 54.840 -0.089 0.000 0.807 142 L CB -0.508 41.345 42.059 -0.344 0.000 0.927 142 L HN 0.051 nan 8.230 nan 0.000 0.447 143 V N -0.803 119.218 119.914 0.179 0.000 2.427 143 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 143 V C 2.485 178.730 176.094 0.253 0.000 1.051 143 V CA 1.742 64.244 62.300 0.337 0.000 1.048 143 V CB -0.461 31.656 31.823 0.490 0.000 0.666 143 V HN 0.527 nan 8.190 nan 0.000 0.456 144 E N -0.574 119.596 120.200 -0.051 0.000 2.072 144 E HA -0.269 4.081 4.350 -0.000 0.000 0.191 144 E C 2.343 178.836 176.600 -0.179 0.000 0.985 144 E CA 1.013 57.086 56.400 -0.545 0.000 0.801 144 E CB -0.157 28.962 29.700 -0.969 0.000 0.750 144 E HN 0.661 nan 8.360 nan 0.000 0.452 145 H N -0.192 118.793 119.070 -0.142 0.000 2.387 145 H HA -0.164 4.392 4.556 -0.000 0.000 0.299 145 H C 1.814 177.087 175.328 -0.091 0.000 1.090 145 H CA 1.580 57.558 56.048 -0.116 0.000 1.332 145 H CB -0.409 29.268 29.762 -0.140 0.000 1.386 145 H HN 0.271 nan 8.280 nan 0.000 0.516 146 F N 0.222 120.148 119.950 -0.040 0.000 2.051 146 F HA -0.184 4.343 4.527 -0.000 0.000 0.296 146 F C 2.121 177.756 175.800 -0.274 0.000 1.122 146 F CA 1.539 59.421 58.000 -0.197 0.000 1.201 146 F CB -0.984 37.842 39.000 -0.289 0.000 0.978 146 F HN 0.045 nan 8.300 nan 0.000 0.472 147 F N 0.080 119.955 119.950 -0.125 0.000 2.293 147 F HA -0.158 4.368 4.527 -0.000 0.000 0.300 147 F C 2.492 178.119 175.800 -0.288 0.000 1.086 147 F CA 1.053 58.862 58.000 -0.319 0.000 1.375 147 F CB -0.522 38.343 39.000 -0.225 0.000 1.045 147 F HN 0.112 nan 8.300 nan 0.000 0.516 148 Q N 0.243 119.997 119.800 -0.077 0.000 2.049 148 Q HA -0.117 4.223 4.340 -0.000 0.000 0.198 148 Q C 2.217 178.154 176.000 -0.106 0.000 0.971 148 Q CA 2.036 57.769 55.803 -0.116 0.000 0.833 148 Q CB -0.407 28.235 28.738 -0.161 0.000 0.896 148 Q HN 0.122 nan 8.270 nan 0.000 0.434 149 S N 0.027 115.676 115.700 -0.084 0.000 2.428 149 S HA -0.035 4.435 4.470 -0.000 0.000 0.230 149 S C 1.674 176.173 174.600 -0.169 0.000 1.014 149 S CA 0.819 58.968 58.200 -0.084 0.000 0.957 149 S CB -0.234 62.943 63.200 -0.039 0.000 0.784 149 S HN 0.469 nan 8.310 nan 0.000 0.499 150 L N 0.975 122.024 121.223 -0.290 0.000 2.156 150 L HA 0.053 4.393 4.340 -0.000 0.000 0.208 150 L C 1.944 178.727 176.870 -0.145 0.000 1.095 150 L CA 0.932 55.596 54.840 -0.294 0.000 0.770 150 L CB -0.078 41.678 42.059 -0.504 0.000 0.914 150 L HN 0.100 nan 8.230 nan 0.000 0.439 151 V N 0.223 120.067 119.914 -0.117 0.000 2.719 151 V HA -0.151 3.968 4.120 -0.000 0.000 0.252 151 V C 2.112 178.173 176.094 -0.056 0.000 1.065 151 V CA 1.296 63.557 62.300 -0.065 0.000 1.086 151 V CB -0.598 31.181 31.823 -0.072 0.000 0.700 151 V HN 0.506 nan 8.190 nan 0.000 0.467 152 N N 0.531 119.191 118.700 -0.066 0.000 2.216 152 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 152 N C 2.016 177.503 175.510 -0.037 0.000 1.017 152 N CA 2.020 55.041 53.050 -0.047 0.000 0.861 152 N CB -0.249 38.211 38.487 -0.045 0.000 0.986 152 N HN 0.673 nan 8.380 nan 0.000 0.428 153 T N -2.952 111.575 114.554 -0.045 0.000 3.031 153 T HA 0.074 4.424 4.350 -0.000 0.000 0.254 153 T C 1.949 176.629 174.700 -0.034 0.000 1.060 153 T CA 0.774 62.852 62.100 -0.037 0.000 1.135 153 T CB -0.176 68.666 68.868 -0.043 0.000 0.896 153 T HN 0.020 nan 8.240 nan 0.000 0.472 154 S N 1.157 116.834 115.700 -0.039 0.000 2.423 154 S HA 0.217 4.687 4.470 -0.000 0.000 0.231 154 S C 1.793 176.380 174.600 -0.022 0.000 1.014 154 S CA 1.114 59.296 58.200 -0.030 0.000 0.965 154 S CB -1.264 61.922 63.200 -0.024 0.000 0.785 154 S HN 1.292 nan 8.310 nan 0.000 0.495 155 G N 1.356 110.144 108.800 -0.019 0.000 2.272 155 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.280 155 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.280 155 G C -0.253 174.640 174.900 -0.012 0.000 1.067 155 G CA 0.641 45.733 45.100 -0.013 0.000 0.902 155 G HN 0.621 nan 8.290 nan 0.000 0.500 156 M N 0.667 120.263 119.600 -0.006 0.000 2.436 156 M HA 0.567 5.047 4.480 -0.000 0.000 0.331 156 M C -0.212 176.094 176.300 0.010 0.000 1.135 156 M CA -0.424 54.876 55.300 0.000 0.000 0.987 156 M CB 1.585 34.199 32.600 0.023 0.000 1.687 156 M HN 0.059 nan 8.290 nan 0.000 0.445 157 T N 5.109 119.669 114.554 0.011 0.000 2.767 157 T HA 0.598 4.948 4.350 -0.000 0.000 0.288 157 T C -1.155 173.532 174.700 -0.022 0.000 0.963 157 T CA -0.434 61.679 62.100 0.022 0.000 1.019 157 T CB 0.708 69.606 68.868 0.051 0.000 0.923 157 T HN 0.524 nan 8.240 nan 0.000 0.468 158 L N 4.734 125.882 121.223 -0.125 0.000 2.438 158 L HA 0.434 4.774 4.340 -0.000 0.000 0.270 158 L C -1.302 175.367 176.870 -0.336 0.000 0.972 158 L CA -0.476 54.281 54.840 -0.139 0.000 0.831 158 L CB 1.421 43.433 42.059 -0.077 0.000 1.273 158 L HN 0.647 nan 8.230 nan 0.000 0.405 159 H N 6.412 125.508 119.070 0.042 0.000 2.539 159 H HA 0.520 5.076 4.556 -0.000 0.000 0.332 159 H C -0.844 174.428 175.328 -0.094 0.000 1.031 159 H CA -0.408 55.650 56.048 0.017 0.000 1.206 159 H CB 1.913 31.705 29.762 0.050 0.000 1.446 159 H HN 0.499 nan 8.280 nan 0.000 0.496 160 I N 3.872 124.426 120.570 -0.028 0.000 2.378 160 I HA 0.347 4.517 4.170 -0.000 0.000 0.291 160 I C 0.133 176.197 176.117 -0.088 0.000 0.992 160 I CA -0.464 60.761 61.300 -0.124 0.000 1.154 160 I CB 1.216 39.068 38.000 -0.246 0.000 1.315 160 I HN 0.290 nan 8.210 nan 0.000 0.448 161 R N 5.155 125.626 120.500 -0.048 0.000 2.513 161 R HA 0.378 4.718 4.340 -0.000 0.000 0.301 161 R C -0.937 175.362 176.300 -0.002 0.000 0.968 161 R CA -0.850 55.250 56.100 -0.000 0.000 0.872 161 R CB 2.477 32.841 30.300 0.108 0.000 1.177 161 R HN 0.558 nan 8.270 nan 0.000 0.444 162 Q N 3.181 122.957 119.800 -0.040 0.000 2.279 162 Q HA 0.220 4.560 4.340 -0.000 0.000 0.256 162 Q C 0.079 176.080 176.000 0.002 0.000 0.937 162 Q CA -0.089 55.700 55.803 -0.023 0.000 0.933 162 Q CB 0.963 29.670 28.738 -0.051 0.000 1.189 162 Q HN 0.675 nan 8.270 nan 0.000 0.417 163 L N 2.251 123.483 121.223 0.015 0.000 2.577 163 L HA 0.561 4.901 4.340 -0.000 0.000 0.225 163 L C 0.289 177.166 176.870 0.011 0.000 1.053 163 L CA 0.034 54.880 54.840 0.010 0.000 0.866 163 L CB 0.608 42.671 42.059 0.006 0.000 1.132 163 L HN 0.614 nan 8.230 nan 0.000 0.486 164 A N -0.399 122.433 122.820 0.021 0.000 2.609 164 A HA 0.803 5.123 4.320 -0.000 0.000 0.291 164 A C -0.710 176.901 177.584 0.045 0.000 1.096 164 A CA -0.047 52.008 52.037 0.029 0.000 0.684 164 A CB 1.705 20.723 19.000 0.029 0.000 1.282 164 A HN 0.115 nan 8.150 nan 0.000 0.412 165 G N -0.210 108.623 108.800 0.056 0.000 2.326 165 G HA2 0.391 4.351 3.960 -0.000 0.000 0.299 165 G HA3 0.391 4.351 3.960 -0.000 0.000 0.299 165 G C -0.591 174.351 174.900 0.069 0.000 1.643 165 G CA 0.229 45.377 45.100 0.080 0.000 0.916 165 G HN 0.713 nan 8.290 nan 0.000 0.700 166 E N 0.244 120.492 120.200 0.081 0.000 2.378 166 E HA 0.093 4.443 4.350 -0.000 0.000 0.200 166 E C 1.044 177.671 176.600 0.045 0.000 0.882 166 E CA -0.459 55.974 56.400 0.055 0.000 1.061 166 E CB 0.294 30.023 29.700 0.047 0.000 1.049 166 E HN 0.388 nan 8.360 nan 0.000 0.494 167 N N 1.063 119.786 118.700 0.039 0.000 2.452 167 N HA 0.009 4.749 4.740 -0.000 0.000 0.266 167 N C 0.384 175.918 175.510 0.041 0.000 1.175 167 N CA 0.193 53.221 53.050 -0.037 0.000 0.945 167 N CB 1.299 39.611 38.487 -0.292 0.000 1.063 167 N HN -0.024 nan 8.380 nan 0.000 0.472 168 S N 2.768 118.501 115.700 0.054 0.000 2.356 168 S HA -0.188 4.282 4.470 -0.000 0.000 0.223 168 S C 1.458 176.183 174.600 0.208 0.000 1.032 168 S CA 1.030 59.298 58.200 0.113 0.000 1.005 168 S CB -0.484 62.760 63.200 0.073 0.000 0.867 168 S HN 0.761 nan 8.310 nan 0.000 0.449 169 H N 1.037 120.173 119.070 0.109 0.000 2.289 169 H HA -0.136 4.420 4.556 -0.000 0.000 0.296 169 H C 1.972 177.504 175.328 0.339 0.000 1.091 169 H CA 2.354 58.561 56.048 0.267 0.000 1.274 169 H CB -0.498 29.375 29.762 0.185 0.000 1.364 169 H HN 0.604 nan 8.280 nan 0.000 0.490 170 H N -0.872 118.337 119.070 0.233 0.000 2.319 170 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 170 H C 2.522 177.915 175.328 0.108 0.000 1.092 170 H CA 1.122 57.254 56.048 0.141 0.000 1.302 170 H CB -0.031 29.814 29.762 0.137 0.000 1.373 170 H HN 0.317 nan 8.280 nan 0.000 0.497 171 I N 0.502 121.226 120.570 0.257 0.000 2.208 171 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 171 I C 2.135 178.369 176.117 0.195 0.000 1.097 171 I CA 1.278 62.687 61.300 0.181 0.000 1.363 171 I CB -0.145 37.942 38.000 0.145 0.000 1.051 171 I HN 0.227 nan 8.210 nan 0.000 0.413 172 I N 0.113 120.832 120.570 0.249 0.000 2.286 172 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 172 I C 2.553 178.846 176.117 0.293 0.000 1.104 172 I CA 1.241 62.742 61.300 0.336 0.000 1.397 172 I CB -0.331 37.943 38.000 0.456 0.000 1.072 172 I HN 0.205 nan 8.210 nan 0.000 0.417 173 E N 1.309 121.580 120.200 0.118 0.000 2.051 173 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 173 E C 2.327 178.973 176.600 0.076 0.000 0.991 173 E CA 1.327 57.730 56.400 0.006 0.000 0.799 173 E CB -0.088 29.544 29.700 -0.112 0.000 0.748 173 E HN 0.448 nan 8.360 nan 0.000 0.449 174 A N 0.077 122.948 122.820 0.085 0.000 1.948 174 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 174 A C 2.341 179.982 177.584 0.096 0.000 1.177 174 A CA 2.175 54.254 52.037 0.071 0.000 0.636 174 A CB -0.958 18.090 19.000 0.080 0.000 0.815 174 A HN 0.348 nan 8.150 nan 0.000 0.449 175 T N -1.205 113.427 114.554 0.130 0.000 2.857 175 T HA -0.027 4.323 4.350 -0.000 0.000 0.266 175 T C 1.462 176.211 174.700 0.082 0.000 1.048 175 T CA 1.317 63.459 62.100 0.070 0.000 1.139 175 T CB -0.351 68.546 68.868 0.049 0.000 0.874 175 T HN 0.432 nan 8.240 nan 0.000 0.455 176 F N 1.382 121.418 119.950 0.143 0.000 2.259 176 F HA 0.123 4.649 4.527 -0.000 0.000 0.298 176 F C 2.321 178.188 175.800 0.113 0.000 1.088 176 F CA 0.790 58.911 58.000 0.201 0.000 1.358 176 F CB -0.137 38.901 39.000 0.064 0.000 1.040 176 F HN 0.011 nan 8.300 nan 0.000 0.505 177 K N 0.061 120.514 120.400 0.088 0.000 1.985 177 K HA -0.153 4.167 4.320 -0.000 0.000 0.210 177 K C 2.309 178.930 176.600 0.035 0.000 1.047 177 K CA 1.414 57.616 56.287 -0.142 0.000 0.932 177 K CB -0.537 31.782 32.500 -0.302 0.000 0.716 177 K HN 0.193 nan 8.250 nan 0.000 0.439 178 A N 0.657 123.549 122.820 0.121 0.000 1.969 178 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 178 A C 1.970 179.665 177.584 0.185 0.000 1.169 178 A CA 1.084 53.243 52.037 0.203 0.000 0.635 178 A CB -0.611 18.525 19.000 0.227 0.000 0.810 178 A HN 0.367 nan 8.150 nan 0.000 0.445 179 F N 1.137 121.097 119.950 0.016 0.000 2.084 179 F HA -0.032 4.495 4.527 -0.000 0.000 0.296 179 F C 2.517 178.376 175.800 0.098 0.000 1.111 179 F CA 1.095 59.101 58.000 0.011 0.000 1.224 179 F CB -0.770 38.210 39.000 -0.034 0.000 0.991 179 F HN 0.237 nan 8.300 nan 0.000 0.471 180 A N 1.020 123.882 122.820 0.070 0.000 1.908 180 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 180 A C 2.365 179.931 177.584 -0.029 0.000 1.181 180 A CA 1.757 53.833 52.037 0.065 0.000 0.627 180 A CB -0.712 18.434 19.000 0.243 0.000 0.818 180 A HN 0.453 nan 8.150 nan 0.000 0.445 181 R N -0.737 119.698 120.500 -0.108 0.000 2.148 181 R HA 0.004 4.344 4.340 -0.000 0.000 0.223 181 R C 2.300 178.474 176.300 -0.209 0.000 1.088 181 R CA 1.120 57.041 56.100 -0.299 0.000 0.985 181 R CB -0.445 29.410 30.300 -0.741 0.000 0.880 181 R HN 0.535 nan 8.270 nan 0.000 0.451 182 A N 1.063 123.833 122.820 -0.084 0.000 1.975 182 A HA 0.002 4.322 4.320 -0.000 0.000 0.215 182 A C 2.123 179.679 177.584 -0.047 0.000 1.170 182 A CA 0.430 52.470 52.037 0.004 0.000 0.656 182 A CB -0.257 18.790 19.000 0.079 0.000 0.821 182 A HN 0.174 nan 8.150 nan 0.000 0.449 183 L N -0.690 120.441 121.223 -0.153 0.000 2.109 183 L HA -0.114 4.225 4.340 -0.000 0.000 0.207 183 L C 2.766 179.706 176.870 0.118 0.000 1.086 183 L CA 1.537 56.320 54.840 -0.095 0.000 0.760 183 L CB -0.335 41.539 42.059 -0.309 0.000 0.910 183 L HN 0.539 nan 8.230 nan 0.000 0.437 184 R N -0.056 120.466 120.500 0.037 0.000 2.073 184 R HA -0.271 4.069 4.340 -0.000 0.000 0.234 184 R C 2.245 178.502 176.300 -0.072 0.000 1.134 184 R CA 2.048 58.062 56.100 -0.144 0.000 0.952 184 R CB -0.373 29.733 30.300 -0.323 0.000 0.850 184 R HN 0.409 nan 8.270 nan 0.000 0.433 185 Q N -0.278 119.492 119.800 -0.050 0.000 2.152 185 Q HA -0.188 4.152 4.340 -0.000 0.000 0.206 185 Q C 1.683 177.705 176.000 0.036 0.000 0.985 185 Q CA 2.105 57.910 55.803 0.003 0.000 0.863 185 Q CB -0.115 28.649 28.738 0.044 0.000 0.904 185 Q HN 0.526 nan 8.270 nan 0.000 0.422 186 A N -0.461 122.383 122.820 0.039 0.000 2.030 186 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 186 A C 2.060 179.663 177.584 0.030 0.000 1.164 186 A CA 1.117 53.179 52.037 0.042 0.000 0.697 186 A CB -0.353 18.660 19.000 0.023 0.000 0.827 186 A HN 0.594 nan 8.150 nan 0.000 0.457 187 T N -1.667 112.913 114.554 0.045 0.000 3.014 187 T HA 0.064 4.414 4.350 -0.000 0.000 0.263 187 T C 0.791 175.509 174.700 0.030 0.000 1.078 187 T CA 0.407 62.542 62.100 0.058 0.000 1.135 187 T CB -0.224 68.731 68.868 0.145 0.000 0.895 187 T HN 0.513 nan 8.240 nan 0.000 0.480 188 E N 2.161 122.367 120.200 0.010 0.000 2.409 188 E HA 0.233 4.583 4.350 -0.000 0.000 0.257 188 E C -0.040 176.566 176.600 0.010 0.000 1.150 188 E CA -0.114 56.285 56.400 -0.003 0.000 0.942 188 E CB 0.490 30.178 29.700 -0.019 0.000 0.979 188 E HN 0.463 nan 8.360 nan 0.000 0.447 189 T N -0.513 114.046 114.554 0.007 0.000 2.909 189 T HA 0.164 4.514 4.350 -0.000 0.000 0.289 189 T C -0.300 174.411 174.700 0.018 0.000 1.005 189 T CA -0.988 61.119 62.100 0.013 0.000 1.084 189 T CB 1.133 70.007 68.868 0.009 0.000 0.975 189 T HN 0.295 nan 8.240 nan 0.000 0.509 190 D N 2.348 122.762 120.400 0.024 0.000 2.373 190 D HA 0.311 4.951 4.640 -0.000 0.000 0.227 190 D C -2.341 173.972 176.300 0.022 0.000 1.091 190 D CA -2.541 51.476 54.000 0.029 0.000 0.840 190 D CB 0.866 41.691 40.800 0.041 0.000 1.060 190 D HN 0.175 nan 8.370 nan 0.000 0.502 191 P HA 0.099 nan 4.420 nan 0.000 0.231 191 P C 0.129 177.439 177.300 0.016 0.000 1.210 191 P CA 0.338 63.446 63.100 0.014 0.000 1.332 191 P CB -0.513 31.194 31.700 0.012 0.000 1.594 192 R N 0.000 120.510 120.500 0.017 0.000 2.786 192 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 192 R CA 0.000 56.111 56.100 0.019 0.000 0.921 192 R CB 0.000 30.311 30.300 0.019 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535