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 3fkh_1_C DATA FIRST_RESID 4 DATA SEQUENCE PVNILNEQEA LERLQSVSLG RVVVRRSDEX DIFPVNFIVD KGAIYIRTAE DATA SEQUENCE GNKLFSXNLN HDVLFEADEV KDGKAWSVVV RATAEIVRKL DEIAYADTLE DATA SEQUENCE LKPWIPTLKY NYVRIVPNEI TGREFTL 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.368 177.300 0.113 0.000 1.155 4 P CA 0.000 63.163 63.100 0.105 0.000 0.800 4 P CB 0.000 31.744 31.700 0.073 0.000 0.726 5 V N 1.854 121.801 119.914 0.056 0.000 2.785 5 V HA 0.573 4.693 4.120 -0.000 0.000 0.300 5 V C 0.371 176.340 176.094 -0.208 0.000 1.062 5 V CA -0.326 61.868 62.300 -0.176 0.000 1.029 5 V CB 1.834 33.592 31.823 -0.108 0.000 1.024 5 V HN 0.671 nan 8.190 nan 0.000 0.477 6 N N 2.384 120.875 118.700 -0.349 0.000 2.540 6 N HA 0.375 5.115 4.740 -0.000 0.000 0.275 6 N C -0.896 174.481 175.510 -0.221 0.000 1.053 6 N CA -0.442 52.480 53.050 -0.213 0.000 0.876 6 N CB 0.859 39.250 38.487 -0.161 0.000 1.284 6 N HN 0.629 nan 8.380 nan 0.000 0.518 7 I N 3.797 124.282 120.570 -0.143 0.000 2.587 7 I HA 0.057 4.227 4.170 -0.000 0.000 0.284 7 I C 0.365 176.433 176.117 -0.082 0.000 1.134 7 I CA -0.039 61.201 61.300 -0.100 0.000 1.410 7 I CB 0.402 38.366 38.000 -0.059 0.000 1.392 7 I HN 0.316 nan 8.210 nan 0.000 0.545 8 L N 6.692 127.871 121.223 -0.074 0.000 2.379 8 L HA 0.271 4.611 4.340 -0.000 0.000 0.269 8 L C 0.252 177.094 176.870 -0.047 0.000 1.084 8 L CA -0.807 53.993 54.840 -0.066 0.000 0.802 8 L CB 1.047 43.062 42.059 -0.074 0.000 1.175 8 L HN 0.657 nan 8.230 nan 0.000 0.448 9 N N -0.033 118.639 118.700 -0.046 0.000 2.408 9 N HA 0.058 4.798 4.740 -0.000 0.000 0.260 9 N C 0.391 175.880 175.510 -0.034 0.000 1.242 9 N CA -0.547 52.483 53.050 -0.035 0.000 0.959 9 N CB 0.493 38.961 38.487 -0.031 0.000 1.201 9 N HN 0.518 nan 8.380 nan 0.000 0.511 10 E N -1.054 119.132 120.200 -0.024 0.000 2.118 10 E HA -0.298 4.052 4.350 -0.000 0.000 0.195 10 E C 1.280 177.864 176.600 -0.027 0.000 0.992 10 E CA 1.225 57.614 56.400 -0.019 0.000 0.804 10 E CB -0.040 29.654 29.700 -0.011 0.000 0.741 10 E HN 0.656 nan 8.360 nan 0.000 0.458 11 Q N 1.168 120.950 119.800 -0.030 0.000 2.079 11 Q HA -0.172 4.168 4.340 -0.000 0.000 0.200 11 Q C 1.638 177.604 176.000 -0.056 0.000 0.974 11 Q CA 1.590 57.372 55.803 -0.034 0.000 0.840 11 Q CB 0.055 28.775 28.738 -0.029 0.000 0.898 11 Q HN 0.264 nan 8.270 nan 0.000 0.430 12 E N -0.432 119.726 120.200 -0.070 0.000 2.058 12 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 12 E C 1.888 178.394 176.600 -0.157 0.000 0.997 12 E CA 1.024 57.358 56.400 -0.110 0.000 0.801 12 E CB -0.264 29.374 29.700 -0.104 0.000 0.746 12 E HN 0.481 nan 8.360 nan 0.000 0.450 13 A N 0.987 123.738 122.820 -0.114 0.000 1.883 13 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 13 A C 2.106 179.634 177.584 -0.094 0.000 1.186 13 A CA 1.224 53.197 52.037 -0.108 0.000 0.624 13 A CB -0.566 18.416 19.000 -0.030 0.000 0.822 13 A HN 0.106 nan 8.150 nan 0.000 0.444 14 L N -0.031 121.163 121.223 -0.048 0.000 2.042 14 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 14 L C 2.401 179.257 176.870 -0.024 0.000 1.076 14 L CA 2.108 56.941 54.840 -0.011 0.000 0.749 14 L CB -1.063 40.996 42.059 -0.001 0.000 0.893 14 L HN 0.497 nan 8.230 nan 0.000 0.432 15 E N -0.879 119.278 120.200 -0.072 0.000 2.077 15 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 15 E C 2.339 178.859 176.600 -0.134 0.000 0.989 15 E CA 1.081 57.432 56.400 -0.082 0.000 0.800 15 E CB -0.104 29.540 29.700 -0.094 0.000 0.746 15 E HN 0.406 nan 8.360 nan 0.000 0.452 16 R N 0.088 120.403 120.500 -0.309 0.000 2.115 16 R HA -0.112 4.228 4.340 -0.000 0.000 0.230 16 R C 2.233 178.379 176.300 -0.257 0.000 1.111 16 R CA 0.555 56.280 56.100 -0.625 0.000 0.976 16 R CB -0.152 29.241 30.300 -1.511 0.000 0.870 16 R HN 0.092 nan 8.270 nan 0.000 0.445 17 L N 1.073 122.289 121.223 -0.011 0.000 2.093 17 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 17 L C 1.929 179.050 176.870 0.418 0.000 1.085 17 L CA 1.749 56.801 54.840 0.353 0.000 0.755 17 L CB -0.239 41.987 42.059 0.278 0.000 0.904 17 L HN 0.125 nan 8.230 nan 0.000 0.435 18 Q N -1.659 118.259 119.800 0.197 0.000 2.369 18 Q HA -0.082 4.258 4.340 -0.000 0.000 0.206 18 Q C 2.021 178.075 176.000 0.091 0.000 0.963 18 Q CA 1.124 57.001 55.803 0.123 0.000 0.894 18 Q CB -0.050 28.726 28.738 0.062 0.000 0.965 18 Q HN 0.616 nan 8.270 nan 0.000 0.475 19 S N -0.766 115.010 115.700 0.127 0.000 2.562 19 S HA 0.095 4.565 4.470 -0.000 0.000 0.221 19 S C 0.656 175.374 174.600 0.198 0.000 0.975 19 S CA -0.044 58.240 58.200 0.140 0.000 0.918 19 S CB -0.060 63.226 63.200 0.143 0.000 0.772 19 S HN 0.174 nan 8.310 nan 0.000 0.531 20 V N -1.339 118.721 119.914 0.244 0.000 3.040 20 V HA 0.838 4.958 4.120 -0.000 0.000 0.312 20 V C 0.462 176.541 176.094 -0.025 0.000 1.115 20 V CA -0.201 62.224 62.300 0.209 0.000 0.998 20 V CB 1.627 33.670 31.823 0.366 0.000 1.042 20 V HN 0.219 nan 8.190 nan 0.000 0.433 21 S N 1.499 117.139 115.700 -0.100 0.000 2.540 21 S HA 0.369 4.839 4.470 -0.000 0.000 0.222 21 S C 0.051 174.558 174.600 -0.155 0.000 1.008 21 S CA 0.072 58.023 58.200 -0.415 0.000 0.939 21 S CB 0.285 63.363 63.200 -0.204 0.000 0.865 21 S HN 0.994 nan 8.310 nan 0.000 0.499 22 L N 2.149 123.509 121.223 0.228 0.000 2.296 22 L HA 0.861 5.201 4.340 -0.000 0.000 0.286 22 L C 0.072 177.225 176.870 0.473 0.000 1.023 22 L CA 0.022 55.072 54.840 0.350 0.000 0.812 22 L CB 1.028 43.246 42.059 0.266 0.000 1.223 22 L HN 0.276 nan 8.230 nan 0.000 0.421 23 G N 4.033 113.046 108.800 0.354 0.000 3.086 23 G HA2 0.787 4.747 3.960 -0.000 0.000 0.282 23 G HA3 0.787 4.747 3.960 -0.000 0.000 0.282 23 G C -1.465 173.299 174.900 -0.226 0.000 1.343 23 G CA -0.860 44.157 45.100 -0.137 0.000 0.895 23 G HN 0.463 nan 8.290 nan 0.000 0.557 24 R N -1.483 118.718 120.500 -0.498 0.000 2.673 24 R HA 0.653 4.993 4.340 -0.000 0.000 0.281 24 R C -1.203 174.840 176.300 -0.429 0.000 0.991 24 R CA -0.590 55.301 56.100 -0.347 0.000 0.896 24 R CB 2.369 32.501 30.300 -0.279 0.000 1.201 24 R HN 0.378 nan 8.270 nan 0.000 0.457 25 V N 2.685 122.375 119.914 -0.372 0.000 2.495 25 V HA 0.481 4.601 4.120 -0.000 0.000 0.298 25 V C -0.602 175.132 176.094 -0.600 0.000 1.031 25 V CA -0.843 61.248 62.300 -0.348 0.000 0.871 25 V CB 2.056 33.783 31.823 -0.160 0.000 0.988 25 V HN 0.477 nan 8.190 nan 0.000 0.432 26 V N 5.958 125.662 119.914 -0.351 0.000 2.370 26 V HA 0.524 4.644 4.120 -0.000 0.000 0.283 26 V C 0.021 175.993 176.094 -0.204 0.000 1.023 26 V CA -0.462 61.658 62.300 -0.301 0.000 0.857 26 V CB 1.667 33.382 31.823 -0.179 0.000 0.985 26 V HN 0.742 nan 8.190 nan 0.000 0.443 27 V N 3.211 123.017 119.914 -0.180 0.000 2.881 27 V HA 0.836 4.956 4.120 -0.000 0.000 0.316 27 V C -0.395 175.682 176.094 -0.029 0.000 1.070 27 V CA -0.916 61.356 62.300 -0.046 0.000 0.976 27 V CB 1.926 33.794 31.823 0.074 0.000 1.038 27 V HN 0.924 nan 8.190 nan 0.000 0.446 28 R N 1.699 122.187 120.500 -0.021 0.000 2.668 28 R HA 0.659 4.999 4.340 -0.000 0.000 0.272 28 R C -1.340 174.940 176.300 -0.035 0.000 1.019 28 R CA -0.806 55.279 56.100 -0.025 0.000 0.894 28 R CB 2.177 32.459 30.300 -0.030 0.000 1.228 28 R HN 0.994 nan 8.270 nan 0.000 0.460 29 R N 2.974 123.455 120.500 -0.031 0.000 2.631 29 R HA 0.255 4.595 4.340 -0.000 0.000 0.289 29 R C -0.554 175.727 176.300 -0.030 0.000 1.303 29 R CA 0.064 56.140 56.100 -0.040 0.000 0.989 29 R CB 1.012 31.288 30.300 -0.040 0.000 1.208 29 R HN 0.970 nan 8.270 nan 0.000 0.461 30 S N 2.195 117.876 115.700 -0.031 0.000 4.150 30 S HA -0.272 4.198 4.470 -0.000 0.000 0.551 30 S C 0.659 175.248 174.600 -0.018 0.000 1.874 30 S CA 1.591 59.777 58.200 -0.023 0.000 4.241 30 S CB -0.956 62.231 63.200 -0.021 0.000 0.292 30 S HN 0.849 nan 8.310 nan 0.000 0.469 31 D N 2.415 122.806 120.400 -0.015 0.000 2.183 31 D HA 0.158 4.798 4.640 -0.000 0.000 0.205 31 D C 1.052 177.345 176.300 -0.012 0.000 0.962 31 D CA 0.855 54.848 54.000 -0.012 0.000 0.849 31 D CB -0.207 40.587 40.800 -0.010 0.000 0.978 31 D HN 0.586 nan 8.370 nan 0.000 0.488 35 I N 2.409 122.917 120.570 -0.103 0.000 2.499 35 I HA 0.646 4.816 4.170 -0.000 0.000 0.288 35 I C -1.482 174.549 176.117 -0.143 0.000 1.048 35 I CA -0.782 60.357 61.300 -0.268 0.000 1.062 35 I CB 0.930 38.829 38.000 -0.167 0.000 1.238 35 I HN 0.311 nan 8.210 nan 0.000 0.426 36 F N 6.745 126.675 119.950 -0.034 0.000 2.578 36 F HA 0.776 5.303 4.527 -0.000 0.000 0.311 36 F C -2.830 172.923 175.800 -0.079 0.000 1.094 36 F CA -2.831 55.144 58.000 -0.042 0.000 0.923 36 F CB 0.698 39.676 39.000 -0.035 0.000 1.230 36 F HN 0.127 nan 8.300 nan 0.000 0.450 37 P HA 0.353 nan 4.420 nan 0.000 0.275 37 P C -0.931 176.307 177.300 -0.103 0.000 1.228 37 P CA -0.238 62.825 63.100 -0.062 0.000 0.786 37 P CB 1.904 33.532 31.700 -0.120 0.000 0.927 38 V N -0.626 119.249 119.914 -0.064 0.000 2.925 38 V HA 0.566 4.686 4.120 -0.000 0.000 0.311 38 V C -0.591 175.544 176.094 0.068 0.000 1.104 38 V CA -1.007 61.299 62.300 0.010 0.000 0.954 38 V CB 2.244 34.205 31.823 0.230 0.000 1.022 38 V HN 0.381 nan 8.190 nan 0.000 0.427 39 N N 2.742 121.449 118.700 0.012 0.000 2.426 39 N HA 0.651 5.391 4.740 -0.000 0.000 0.275 39 N C -1.021 174.628 175.510 0.231 0.000 1.019 39 N CA -0.008 53.095 53.050 0.088 0.000 0.941 39 N CB 1.845 40.317 38.487 -0.025 0.000 1.123 39 N HN 0.819 nan 8.380 nan 0.000 0.486 40 F N 1.081 121.114 119.950 0.138 0.000 2.640 40 F HA 0.799 5.326 4.527 -0.000 0.000 0.324 40 F C -1.159 174.709 175.800 0.114 0.000 1.077 40 F CA -1.257 56.830 58.000 0.144 0.000 0.965 40 F CB 1.047 40.160 39.000 0.188 0.000 1.351 40 F HN 0.203 nan 8.300 nan 0.000 0.487 41 I N 1.618 122.287 120.570 0.166 0.000 2.644 41 I HA 0.590 4.760 4.170 -0.000 0.000 0.291 41 I C -1.646 174.617 176.117 0.243 0.000 1.180 41 I CA -0.753 60.578 61.300 0.052 0.000 1.040 41 I CB 2.175 40.163 38.000 -0.021 0.000 1.255 41 I HN 0.598 nan 8.210 nan 0.000 0.422 42 V N 6.073 126.115 119.914 0.212 0.000 2.465 42 V HA 0.528 4.648 4.120 -0.000 0.000 0.279 42 V C -0.721 175.453 176.094 0.133 0.000 1.045 42 V CA -0.167 62.250 62.300 0.195 0.000 0.938 42 V CB 1.363 33.294 31.823 0.179 0.000 0.986 42 V HN 0.787 nan 8.190 nan 0.000 0.467 43 D N 3.306 123.809 120.400 0.173 0.000 2.613 43 D HA 0.340 4.980 4.640 -0.000 0.000 0.230 43 D C -0.411 175.994 176.300 0.174 0.000 1.365 43 D CA -0.608 53.470 54.000 0.129 0.000 0.976 43 D CB 0.745 41.559 40.800 0.022 0.000 1.415 43 D HN 0.545 nan 8.370 nan 0.000 0.589 44 K N 2.969 123.435 120.400 0.110 0.000 3.150 44 K HA -0.141 4.179 4.320 -0.000 0.000 0.267 44 K C 0.938 177.587 176.600 0.081 0.000 1.028 44 K CA 0.691 57.030 56.287 0.087 0.000 0.753 44 K CB -1.548 31.003 32.500 0.087 0.000 1.288 44 K HN 0.953 nan 8.250 nan 0.000 0.473 45 G N -1.637 107.203 108.800 0.066 0.000 2.212 45 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.266 45 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.266 45 G C 0.212 175.129 174.900 0.027 0.000 0.978 45 G CA 0.462 45.586 45.100 0.039 0.000 0.632 45 G HN 1.013 nan 8.290 nan 0.000 0.537 46 A N -0.448 122.410 122.820 0.064 0.000 2.330 46 A HA 0.856 5.176 4.320 -0.000 0.000 0.329 46 A C -0.088 177.502 177.584 0.009 0.000 1.135 46 A CA -0.653 51.379 52.037 -0.007 0.000 0.817 46 A CB 1.033 20.011 19.000 -0.037 0.000 1.269 46 A HN 0.680 nan 8.150 nan 0.000 0.469 47 I N 1.093 121.568 120.570 -0.158 0.000 2.336 47 I HA 0.307 4.477 4.170 -0.000 0.000 0.292 47 I C -1.300 174.712 176.117 -0.176 0.000 0.991 47 I CA -0.251 60.957 61.300 -0.154 0.000 1.227 47 I CB 1.055 38.737 38.000 -0.529 0.000 1.366 47 I HN 0.580 nan 8.210 nan 0.000 0.466 48 Y N 6.521 126.835 120.300 0.023 0.000 2.341 48 Y HA 0.626 5.176 4.550 -0.000 0.000 0.337 48 Y C 0.004 175.992 175.900 0.148 0.000 1.014 48 Y CA -0.481 57.657 58.100 0.063 0.000 1.111 48 Y CB 1.553 40.005 38.460 -0.013 0.000 1.194 48 Y HN 0.326 nan 8.280 nan 0.000 0.462 49 I N 3.478 124.234 120.570 0.310 0.000 2.647 49 I HA 0.472 4.642 4.170 -0.000 0.000 0.295 49 I C -0.686 175.632 176.117 0.335 0.000 1.078 49 I CA -1.096 60.381 61.300 0.295 0.000 1.048 49 I CB 2.483 40.627 38.000 0.239 0.000 1.239 49 I HN 0.454 nan 8.210 nan 0.000 0.421 50 R N 2.972 123.613 120.500 0.235 0.000 2.393 50 R HA 0.632 4.972 4.340 -0.000 0.000 0.310 50 R C -1.004 175.299 176.300 0.004 0.000 0.968 50 R CA -0.141 56.000 56.100 0.068 0.000 0.867 50 R CB 1.813 32.084 30.300 -0.048 0.000 1.124 50 R HN 0.700 nan 8.270 nan 0.000 0.450 51 T N 1.883 116.426 114.554 -0.018 0.000 2.900 51 T HA 0.515 4.865 4.350 -0.000 0.000 0.295 51 T C 0.494 175.193 174.700 -0.003 0.000 1.044 51 T CA -0.062 62.026 62.100 -0.020 0.000 0.995 51 T CB 1.737 70.597 68.868 -0.013 0.000 1.072 51 T HN 0.693 nan 8.240 nan 0.000 0.473 52 A N 2.551 125.363 122.820 -0.014 0.000 1.935 52 A HA 0.240 4.560 4.320 -0.000 0.000 0.214 52 A C 1.195 178.775 177.584 -0.006 0.000 1.178 52 A CA 0.615 52.657 52.037 0.009 0.000 0.640 52 A CB -0.235 18.765 19.000 0.001 0.000 0.825 52 A HN 0.870 nan 8.150 nan 0.000 0.447 53 E N 0.480 120.661 120.200 -0.032 0.000 2.320 53 E HA 0.219 4.569 4.350 -0.000 0.000 0.234 53 E C 1.351 177.945 176.600 -0.009 0.000 1.290 53 E CA 0.018 56.399 56.400 -0.032 0.000 1.545 53 E CB -0.059 29.601 29.700 -0.068 0.000 1.379 53 E HN 0.546 nan 8.360 nan 0.000 0.437 54 G N 1.763 110.566 108.800 0.005 0.000 2.440 54 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 54 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 54 G C 1.391 176.331 174.900 0.067 0.000 1.154 54 G CA 0.531 45.650 45.100 0.032 0.000 0.767 54 G HN 0.302 nan 8.290 nan 0.000 0.552 55 N N 0.287 119.012 118.700 0.042 0.000 2.142 55 N HA -0.079 4.661 4.740 -0.000 0.000 0.186 55 N C 2.107 177.672 175.510 0.092 0.000 1.023 55 N CA 0.981 54.072 53.050 0.068 0.000 0.852 55 N CB -0.178 38.327 38.487 0.030 0.000 0.998 55 N HN 0.332 nan 8.380 nan 0.000 0.424 56 K N 1.629 122.058 120.400 0.049 0.000 2.002 56 K HA -0.075 4.245 4.320 -0.000 0.000 0.209 56 K C 2.209 178.835 176.600 0.043 0.000 1.048 56 K CA 0.901 57.207 56.287 0.032 0.000 0.930 56 K CB -0.138 32.362 32.500 -0.001 0.000 0.714 56 K HN 0.067 nan 8.250 nan 0.000 0.438 57 L N -0.020 121.231 121.223 0.046 0.000 2.079 57 L HA -0.190 4.149 4.340 -0.000 0.000 0.210 57 L C 2.459 179.384 176.870 0.091 0.000 1.081 57 L CA 1.180 56.053 54.840 0.056 0.000 0.752 57 L CB -0.430 41.665 42.059 0.059 0.000 0.896 57 L HN 0.204 nan 8.230 nan 0.000 0.433 58 F N 0.122 120.084 119.950 0.019 0.000 2.234 58 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 58 F C 1.796 177.607 175.800 0.018 0.000 1.087 58 F CA 0.354 58.374 58.000 0.033 0.000 1.340 58 F CB 0.125 39.150 39.000 0.041 0.000 1.031 58 F HN -0.080 nan 8.300 nan 0.000 0.500 62 L N 0.739 121.845 121.223 -0.194 0.000 2.439 62 L HA 0.240 4.580 4.340 -0.000 0.000 0.269 62 L C 1.181 177.894 176.870 -0.261 0.000 1.179 62 L CA -0.137 54.610 54.840 -0.156 0.000 0.828 62 L CB 0.517 42.528 42.059 -0.080 0.000 1.106 62 L HN 0.167 nan 8.230 nan 0.000 0.467 63 N N 1.160 119.752 118.700 -0.180 0.000 2.518 63 N HA -0.050 4.690 4.740 -0.000 0.000 0.266 63 N C 0.865 176.265 175.510 -0.184 0.000 1.196 63 N CA -0.124 52.813 53.050 -0.189 0.000 0.947 63 N CB 0.741 39.178 38.487 -0.084 0.000 1.098 63 N HN 0.515 nan 8.380 nan 0.000 0.450 64 H N 0.761 119.818 119.070 -0.022 0.000 2.423 64 H HA -0.006 4.550 4.556 -0.000 0.000 0.297 64 H C -0.320 175.008 175.328 0.001 0.000 1.075 64 H CA 0.757 56.801 56.048 -0.007 0.000 1.342 64 H CB 0.202 29.962 29.762 -0.004 0.000 1.395 64 H HN 0.547 nan 8.280 nan 0.000 0.530 65 D N 1.804 122.259 120.400 0.091 0.000 2.371 65 D HA 0.149 4.789 4.640 -0.000 0.000 0.256 65 D C 0.492 176.809 176.300 0.028 0.000 1.193 65 D CA 0.127 54.157 54.000 0.050 0.000 0.881 65 D CB 1.525 42.343 40.800 0.030 0.000 1.143 65 D HN 0.043 nan 8.370 nan 0.000 0.473 66 V N 0.002 119.933 119.914 0.029 0.000 3.102 66 V HA 0.615 4.735 4.120 -0.000 0.000 0.312 66 V C -0.545 175.557 176.094 0.013 0.000 1.135 66 V CA -1.079 61.229 62.300 0.013 0.000 1.022 66 V CB 1.948 33.789 31.823 0.031 0.000 1.056 66 V HN 0.295 nan 8.190 nan 0.000 0.436 67 L N 2.363 123.578 121.223 -0.013 0.000 2.334 67 L HA 0.655 4.995 4.340 -0.000 0.000 0.275 67 L C -0.915 175.968 176.870 0.020 0.000 1.036 67 L CA -0.300 54.537 54.840 -0.005 0.000 0.807 67 L CB 1.725 43.756 42.059 -0.047 0.000 1.231 67 L HN 0.805 nan 8.230 nan 0.000 0.438 68 F N 2.645 122.533 119.950 -0.104 0.000 2.529 68 F HA 0.528 5.055 4.527 -0.000 0.000 0.320 68 F C -0.522 175.203 175.800 -0.125 0.000 1.118 68 F CA -0.261 57.655 58.000 -0.140 0.000 0.915 68 F CB 1.628 40.532 39.000 -0.159 0.000 1.161 68 F HN 0.406 nan 8.300 nan 0.000 0.445 69 E N 4.233 123.869 120.200 -0.941 0.000 2.340 69 E HA 0.781 5.131 4.350 -0.000 0.000 0.273 69 E C -2.033 174.128 176.600 -0.730 0.000 0.891 69 E CA -0.892 55.157 56.400 -0.584 0.000 0.757 69 E CB 2.248 31.762 29.700 -0.309 0.000 1.231 69 E HN 0.916 nan 8.360 nan 0.000 0.439 70 A N 2.648 125.287 122.820 -0.301 0.000 2.572 70 A HA 0.742 5.062 4.320 -0.000 0.000 0.295 70 A C -1.676 175.834 177.584 -0.123 0.000 1.072 70 A CA -0.428 51.528 52.037 -0.135 0.000 0.691 70 A CB 1.505 20.582 19.000 0.130 0.000 1.291 70 A HN 0.732 nan 8.150 nan 0.000 0.404 71 D N -0.467 119.706 120.400 -0.377 0.000 2.671 71 D HA 0.640 5.280 4.640 -0.000 0.000 0.273 71 D C -0.866 174.886 176.300 -0.914 0.000 1.264 71 D CA -0.370 53.156 54.000 -0.791 0.000 0.788 71 D CB 1.093 41.663 40.800 -0.383 0.000 1.324 71 D HN 0.640 nan 8.370 nan 0.000 0.424 72 E N -0.179 119.328 120.200 -1.156 0.000 2.378 72 E HA 0.499 4.849 4.350 -0.000 0.000 0.283 72 E C -1.885 174.436 176.600 -0.466 0.000 0.979 72 E CA -0.968 55.012 56.400 -0.700 0.000 0.795 72 E CB 2.276 31.612 29.700 -0.607 0.000 1.221 72 E HN 0.322 nan 8.360 nan 0.000 0.428 73 V N 2.380 122.172 119.914 -0.204 0.000 2.266 73 V HA 0.532 4.652 4.120 -0.000 0.000 0.266 73 V C -0.291 175.791 176.094 -0.020 0.000 1.036 73 V CA -0.289 61.960 62.300 -0.086 0.000 0.828 73 V CB 0.571 32.351 31.823 -0.073 0.000 1.081 73 V HN 0.639 nan 8.190 nan 0.000 0.449 74 K N 1.210 121.629 120.400 0.032 0.000 2.323 74 K HA 0.578 4.898 4.320 -0.000 0.000 0.259 74 K C 0.111 176.760 176.600 0.082 0.000 0.947 74 K CA -0.633 55.692 56.287 0.064 0.000 0.819 74 K CB 0.657 33.218 32.500 0.103 0.000 1.109 74 K HN 0.577 nan 8.250 nan 0.000 0.429 75 D N 2.041 122.476 120.400 0.059 0.000 2.904 75 D HA -0.195 4.445 4.640 -0.000 0.000 0.231 75 D C 1.117 177.455 176.300 0.063 0.000 1.185 75 D CA 2.329 56.363 54.000 0.056 0.000 0.783 75 D CB -1.242 39.592 40.800 0.057 0.000 0.961 75 D HN 1.798 nan 8.370 nan 0.000 0.409 76 G N -1.193 107.641 108.800 0.057 0.000 2.257 76 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.267 76 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.267 76 G C 0.460 175.412 174.900 0.086 0.000 0.984 76 G CA 1.466 46.603 45.100 0.061 0.000 0.626 76 G HN 1.090 nan 8.290 nan 0.000 0.540 77 K N -0.535 119.932 120.400 0.111 0.000 2.270 77 K HA 1.013 5.333 4.320 -0.000 0.000 0.255 77 K C -0.213 176.495 176.600 0.179 0.000 0.936 77 K CA 0.374 56.759 56.287 0.162 0.000 0.809 77 K CB 2.003 34.614 32.500 0.186 0.000 1.131 77 K HN 1.934 nan 8.250 nan 0.000 0.427 78 A N 2.682 125.633 122.820 0.218 0.000 2.355 78 A HA 0.958 5.278 4.320 -0.000 0.000 0.317 78 A C -0.794 176.998 177.584 0.347 0.000 1.094 78 A CA -0.757 51.380 52.037 0.166 0.000 0.764 78 A CB 0.634 19.695 19.000 0.100 0.000 1.230 78 A HN 1.276 nan 8.150 nan 0.000 0.448 79 W N 0.646 122.045 121.300 0.165 0.000 3.075 79 W HA 0.752 5.412 4.660 -0.000 0.000 0.334 79 W C -1.010 175.588 176.519 0.132 0.000 1.243 79 W CA -0.409 57.033 57.345 0.160 0.000 1.170 79 W CB 1.085 30.598 29.460 0.089 0.000 1.452 79 W HN 1.225 nan 8.180 nan 0.000 0.572 80 S N 0.349 116.380 115.700 0.551 0.000 2.536 80 S HA 0.714 5.184 4.470 -0.000 0.000 0.271 80 S C -1.781 173.085 174.600 0.444 0.000 1.134 80 S CA -0.746 57.678 58.200 0.373 0.000 0.897 80 S CB 1.924 65.224 63.200 0.166 0.000 1.094 80 S HN 0.548 nan 8.310 nan 0.000 0.473 81 V N 2.234 122.382 119.914 0.391 0.000 2.483 81 V HA 0.579 4.699 4.120 -0.000 0.000 0.297 81 V C -0.655 175.528 176.094 0.148 0.000 1.027 81 V CA -0.631 61.824 62.300 0.258 0.000 0.855 81 V CB 1.560 33.553 31.823 0.283 0.000 0.995 81 V HN 0.861 nan 8.190 nan 0.000 0.424 82 V N 5.536 125.511 119.914 0.102 0.000 2.435 82 V HA 0.596 4.716 4.120 -0.000 0.000 0.290 82 V C -0.296 175.846 176.094 0.079 0.000 1.030 82 V CA -0.544 61.790 62.300 0.058 0.000 0.881 82 V CB 2.015 33.858 31.823 0.034 0.000 0.983 82 V HN 0.612 nan 8.190 nan 0.000 0.445 83 V N 5.564 125.539 119.914 0.101 0.000 2.531 83 V HA 0.513 4.633 4.120 -0.000 0.000 0.301 83 V C -0.150 175.989 176.094 0.074 0.000 1.034 83 V CA -0.854 61.507 62.300 0.103 0.000 0.865 83 V CB 1.981 33.898 31.823 0.157 0.000 0.995 83 V HN 0.824 nan 8.190 nan 0.000 0.424 84 R N 2.913 123.438 120.500 0.042 0.000 2.265 84 R HA 0.844 5.184 4.340 -0.000 0.000 0.319 84 R C -0.232 176.080 176.300 0.021 0.000 1.006 84 R CA -0.066 56.051 56.100 0.028 0.000 0.880 84 R CB 1.743 32.054 30.300 0.018 0.000 1.077 84 R HN 0.899 nan 8.270 nan 0.000 0.454 85 A N 1.612 124.445 122.820 0.021 0.000 2.602 85 A HA 0.608 4.928 4.320 -0.000 0.000 0.290 85 A C -1.017 176.577 177.584 0.017 0.000 1.114 85 A CA -0.735 51.307 52.037 0.008 0.000 0.683 85 A CB 2.000 20.993 19.000 -0.011 0.000 1.281 85 A HN 0.495 nan 8.150 nan 0.000 0.416 86 T N 1.510 116.069 114.554 0.008 0.000 2.758 86 T HA 0.632 4.982 4.350 -0.000 0.000 0.285 86 T C 0.082 174.794 174.700 0.020 0.000 0.981 86 T CA 0.319 62.435 62.100 0.027 0.000 0.965 86 T CB 1.180 70.052 68.868 0.006 0.000 0.927 86 T HN 1.257 nan 8.240 nan 0.000 0.448 87 A N 3.816 126.679 122.820 0.071 0.000 2.306 87 A HA 0.726 5.046 4.320 -0.000 0.000 0.314 87 A C 0.024 177.672 177.584 0.106 0.000 1.164 87 A CA -0.773 51.312 52.037 0.080 0.000 0.822 87 A CB 0.497 19.570 19.000 0.122 0.000 1.130 87 A HN 0.900 nan 8.150 nan 0.000 0.496 88 E N -0.055 120.187 120.200 0.070 0.000 2.331 88 E HA 0.640 4.990 4.350 -0.000 0.000 0.275 88 E C -0.521 176.147 176.600 0.113 0.000 0.895 88 E CA -0.908 55.544 56.400 0.087 0.000 0.753 88 E CB 1.424 31.129 29.700 0.008 0.000 1.216 88 E HN 0.849 nan 8.360 nan 0.000 0.434 89 I N 1.822 122.492 120.570 0.167 0.000 2.496 89 I HA 0.291 4.461 4.170 -0.000 0.000 0.285 89 I C 0.398 176.561 176.117 0.077 0.000 1.080 89 I CA -0.632 60.744 61.300 0.126 0.000 1.404 89 I CB 0.830 38.883 38.000 0.090 0.000 1.403 89 I HN 0.465 nan 8.210 nan 0.000 0.539 90 V N 7.183 127.167 119.914 0.116 0.000 2.405 90 V HA 0.263 4.383 4.120 -0.000 0.000 0.264 90 V C 1.322 177.465 176.094 0.082 0.000 1.048 90 V CA 0.151 62.529 62.300 0.131 0.000 0.966 90 V CB -0.172 31.799 31.823 0.248 0.000 1.015 90 V HN 0.991 nan 8.190 nan 0.000 0.477 91 R N 3.059 123.578 120.500 0.033 0.000 2.142 91 R HA 0.168 4.508 4.340 -0.000 0.000 0.204 91 R C 1.125 177.431 176.300 0.009 0.000 1.059 91 R CA 0.434 56.528 56.100 -0.010 0.000 1.055 91 R CB 0.042 30.309 30.300 -0.053 0.000 0.976 91 R HN 0.605 nan 8.270 nan 0.000 0.483 92 K N 1.482 121.898 120.400 0.027 0.000 2.484 92 K HA -0.005 4.315 4.320 -0.000 0.000 0.280 92 K C 0.928 177.554 176.600 0.043 0.000 1.013 92 K CA 0.172 56.476 56.287 0.029 0.000 1.029 92 K CB -0.065 32.455 32.500 0.033 0.000 0.902 92 K HN -0.004 nan 8.250 nan 0.000 0.481 93 L N 1.886 123.127 121.223 0.029 0.000 2.046 93 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 93 L C 2.453 179.354 176.870 0.052 0.000 1.077 93 L CA 2.298 57.158 54.840 0.034 0.000 0.747 93 L CB -0.412 41.657 42.059 0.017 0.000 0.896 93 L HN 0.981 nan 8.230 nan 0.000 0.432 94 D N -0.648 119.779 120.400 0.046 0.000 2.178 94 D HA -0.198 4.442 4.640 -0.000 0.000 0.202 94 D C 1.706 178.061 176.300 0.091 0.000 0.974 94 D CA 1.214 55.246 54.000 0.054 0.000 0.841 94 D CB -0.387 40.430 40.800 0.027 0.000 0.953 94 D HN 0.453 nan 8.370 nan 0.000 0.478 95 E N 0.241 120.499 120.200 0.098 0.000 2.072 95 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 95 E C 2.441 179.135 176.600 0.157 0.000 0.985 95 E CA 0.561 57.051 56.400 0.151 0.000 0.801 95 E CB -0.064 29.724 29.700 0.146 0.000 0.750 95 E HN 0.337 nan 8.360 nan 0.000 0.452 96 I N 1.408 122.068 120.570 0.150 0.000 2.179 96 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 96 I C 2.615 178.825 176.117 0.154 0.000 1.088 96 I CA 0.983 62.405 61.300 0.203 0.000 1.357 96 I CB -0.364 37.747 38.000 0.185 0.000 1.051 96 I HN 0.078 nan 8.210 nan 0.000 0.409 97 A N 0.252 123.142 122.820 0.117 0.000 1.908 97 A HA -0.306 4.014 4.320 -0.000 0.000 0.218 97 A C 2.314 179.937 177.584 0.065 0.000 1.181 97 A CA 1.873 53.966 52.037 0.094 0.000 0.627 97 A CB -1.091 17.958 19.000 0.082 0.000 0.818 97 A HN 0.545 nan 8.150 nan 0.000 0.445 98 Y N 0.568 120.837 120.300 -0.052 0.000 2.200 98 Y HA -0.022 4.528 4.550 -0.000 0.000 0.290 98 Y C 2.613 178.375 175.900 -0.230 0.000 1.137 98 Y CA 1.031 59.061 58.100 -0.117 0.000 1.163 98 Y CB -0.649 37.745 38.460 -0.110 0.000 0.988 98 Y HN 0.295 nan 8.280 nan 0.000 0.518 99 A N 0.052 122.585 122.820 -0.479 0.000 1.972 99 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 99 A C 1.909 179.080 177.584 -0.687 0.000 1.169 99 A CA 1.844 53.347 52.037 -0.889 0.000 0.635 99 A CB -0.773 17.491 19.000 -1.227 0.000 0.810 99 A HN 0.531 nan 8.150 nan 0.000 0.446 100 D N -0.153 120.108 120.400 -0.231 0.000 2.221 100 D HA -0.129 4.511 4.640 -0.000 0.000 0.204 100 D C 2.179 178.419 176.300 -0.099 0.000 0.982 100 D CA 1.920 55.932 54.000 0.020 0.000 0.857 100 D CB -0.543 40.346 40.800 0.148 0.000 0.934 100 D HN 0.661 nan 8.370 nan 0.000 0.475 101 T N -1.424 113.000 114.554 -0.217 0.000 3.035 101 T HA -0.017 4.333 4.350 -0.000 0.000 0.268 101 T C 1.227 175.773 174.700 -0.257 0.000 1.109 101 T CA 0.068 62.043 62.100 -0.208 0.000 1.119 101 T CB -0.264 68.481 68.868 -0.203 0.000 0.900 101 T HN 0.018 nan 8.240 nan 0.000 0.503 102 L N 2.095 123.096 121.223 -0.370 0.000 2.367 102 L HA 0.466 4.806 4.340 -0.000 0.000 0.275 102 L C 0.993 177.759 176.870 -0.172 0.000 1.129 102 L CA -0.340 54.308 54.840 -0.319 0.000 0.839 102 L CB 0.079 41.871 42.059 -0.445 0.000 1.133 102 L HN 0.326 nan 8.230 nan 0.000 0.453 103 E N 5.073 125.198 120.200 -0.125 0.000 1.795 103 E HA 0.276 4.626 4.350 -0.000 0.000 0.261 103 E C -0.736 175.827 176.600 -0.062 0.000 1.238 103 E CA -0.249 56.105 56.400 -0.076 0.000 1.001 103 E CB 0.160 29.822 29.700 -0.063 0.000 1.065 103 E HN 0.387 nan 8.360 nan 0.000 0.418 104 L N 2.656 123.857 121.223 -0.036 0.000 2.342 104 L HA 0.404 4.744 4.340 -0.000 0.000 0.276 104 L C -0.732 176.141 176.870 0.004 0.000 0.997 104 L CA -0.893 53.948 54.840 0.002 0.000 0.838 104 L CB 1.922 44.021 42.059 0.068 0.000 1.224 104 L HN 0.207 nan 8.230 nan 0.000 0.416 105 K N 6.618 127.023 120.400 0.009 0.000 2.360 105 K HA 0.447 4.767 4.320 -0.000 0.000 0.235 105 K C -2.491 174.142 176.600 0.054 0.000 1.077 105 K CA -1.745 54.559 56.287 0.028 0.000 1.035 105 K CB 0.717 33.243 32.500 0.044 0.000 1.623 105 K HN 0.375 nan 8.250 nan 0.000 0.462 106 P HA 0.042 nan 4.420 nan 0.000 0.272 106 P C 0.617 178.012 177.300 0.157 0.000 1.230 106 P CA -0.371 62.737 63.100 0.013 0.000 0.788 106 P CB 0.695 32.378 31.700 -0.029 0.000 0.949 107 W N 0.594 121.905 121.300 0.019 0.000 2.388 107 W HA 0.047 4.707 4.660 -0.000 0.000 0.294 107 W C 0.910 177.429 176.519 0.000 0.000 1.212 107 W CA 0.678 58.030 57.345 0.013 0.000 1.271 107 W CB -0.838 28.636 29.460 0.023 0.000 1.126 107 W HN 0.172 nan 8.180 nan 0.000 0.535 108 I N 2.046 122.744 120.570 0.213 0.000 2.623 108 I HA 0.139 4.309 4.170 -0.000 0.000 0.275 108 I C -2.055 174.092 176.117 0.051 0.000 1.108 108 I CA -1.644 59.723 61.300 0.111 0.000 1.120 108 I CB 1.208 39.270 38.000 0.103 0.000 1.249 108 I HN -0.476 nan 8.210 nan 0.000 0.500 109 P HA 0.150 nan 4.420 nan 0.000 0.271 109 P C -0.145 177.148 177.300 -0.013 0.000 1.216 109 P CA 0.156 63.235 63.100 -0.035 0.000 0.776 109 P CB 0.973 32.635 31.700 -0.065 0.000 0.881 110 T N -0.509 114.041 114.554 -0.007 0.000 2.942 110 T HA 0.268 4.618 4.350 -0.000 0.000 0.289 110 T C 0.898 175.661 174.700 0.106 0.000 1.044 110 T CA -0.825 61.301 62.100 0.044 0.000 1.023 110 T CB 1.171 70.069 68.868 0.050 0.000 1.123 110 T HN 0.123 nan 8.240 nan 0.000 0.512 111 L N 1.165 122.449 121.223 0.101 0.000 2.005 111 L HA 0.202 4.542 4.340 -0.000 0.000 0.207 111 L C 1.071 178.045 176.870 0.173 0.000 1.072 111 L CA 1.732 56.648 54.840 0.127 0.000 0.744 111 L CB -0.676 41.422 42.059 0.065 0.000 0.895 111 L HN 0.610 nan 8.230 nan 0.000 0.433 112 K N 0.132 120.588 120.400 0.093 0.000 2.248 112 K HA 0.493 4.813 4.320 -0.000 0.000 0.281 112 K C -0.974 175.660 176.600 0.057 0.000 1.054 112 K CA -0.198 56.087 56.287 -0.003 0.000 0.903 112 K CB 0.198 32.681 32.500 -0.029 0.000 1.077 112 K HN 0.417 nan 8.250 nan 0.000 0.474 113 Y N -1.154 119.089 120.300 -0.095 0.000 2.655 113 Y HA 0.715 5.265 4.550 -0.000 0.000 0.336 113 Y C -0.945 174.840 175.900 -0.192 0.000 1.154 113 Y CA -1.521 56.489 58.100 -0.151 0.000 1.055 113 Y CB 1.432 39.770 38.460 -0.204 0.000 1.295 113 Y HN 0.518 nan 8.280 nan 0.000 0.465 114 N N -0.482 118.186 118.700 -0.053 0.000 2.357 114 N HA 0.488 5.228 4.740 -0.000 0.000 0.284 114 N C -2.172 173.267 175.510 -0.118 0.000 1.236 114 N CA -0.869 52.120 53.050 -0.102 0.000 0.774 114 N CB 1.611 40.081 38.487 -0.028 0.000 1.534 114 N HN 0.577 nan 8.380 nan 0.000 0.478 115 Y N -0.292 120.115 120.300 0.179 0.000 2.361 115 Y HA 0.568 5.118 4.550 -0.000 0.000 0.332 115 Y C -0.162 175.816 175.900 0.129 0.000 1.101 115 Y CA -0.789 57.423 58.100 0.188 0.000 1.137 115 Y CB 1.237 39.846 38.460 0.249 0.000 1.207 115 Y HN 0.099 nan 8.280 nan 0.000 0.463 116 V N 4.087 124.168 119.914 0.277 0.000 2.384 116 V HA 0.436 4.556 4.120 -0.000 0.000 0.287 116 V C -0.321 175.780 176.094 0.011 0.000 1.020 116 V CA -1.116 61.272 62.300 0.146 0.000 0.850 116 V CB 1.457 33.366 31.823 0.143 0.000 0.987 116 V HN 0.653 nan 8.190 nan 0.000 0.436 117 R N 5.123 125.558 120.500 -0.108 0.000 2.198 117 R HA 0.567 4.907 4.340 -0.000 0.000 0.339 117 R C -1.004 175.158 176.300 -0.229 0.000 1.020 117 R CA -0.424 55.440 56.100 -0.394 0.000 0.864 117 R CB 0.615 30.681 30.300 -0.390 0.000 1.105 117 R HN 0.698 nan 8.270 nan 0.000 0.463 118 I N 5.558 125.975 120.570 -0.255 0.000 2.307 118 I HA 0.181 4.351 4.170 -0.000 0.000 0.289 118 I C -0.498 175.513 176.117 -0.177 0.000 1.021 118 I CA -0.810 60.392 61.300 -0.164 0.000 1.224 118 I CB 1.801 39.697 38.000 -0.174 0.000 1.376 118 I HN 0.309 nan 8.210 nan 0.000 0.470 119 V N 8.976 128.824 119.914 -0.111 0.000 2.318 119 V HA 0.262 4.382 4.120 -0.000 0.000 0.271 119 V C -2.180 173.881 176.094 -0.056 0.000 1.030 119 V CA -1.926 60.324 62.300 -0.083 0.000 0.844 119 V CB 0.883 32.670 31.823 -0.060 0.000 1.015 119 V HN 0.548 nan 8.190 nan 0.000 0.460 120 P HA 0.158 nan 4.420 nan 0.000 0.263 120 P C 0.201 177.492 177.300 -0.015 0.000 1.195 120 P CA 0.223 63.305 63.100 -0.031 0.000 0.762 120 P CB 0.631 32.313 31.700 -0.030 0.000 0.799 121 N N 1.736 120.433 118.700 -0.005 0.000 2.349 121 N HA -0.006 4.734 4.740 -0.000 0.000 0.180 121 N C 0.325 175.836 175.510 0.003 0.000 1.024 121 N CA 0.812 53.862 53.050 -0.000 0.000 0.869 121 N CB 0.267 38.757 38.487 0.004 0.000 1.022 121 N HN 0.521 nan 8.380 nan 0.000 0.433 122 E N -0.008 120.196 120.200 0.008 0.000 2.317 122 E HA 0.532 4.882 4.350 -0.000 0.000 0.270 122 E C -1.401 175.210 176.600 0.018 0.000 0.885 122 E CA -0.450 55.957 56.400 0.011 0.000 0.760 122 E CB 1.847 31.554 29.700 0.012 0.000 1.227 122 E HN -0.060 nan 8.360 nan 0.000 0.434 123 I N 2.599 123.180 120.570 0.019 0.000 2.478 123 I HA 0.273 4.443 4.170 -0.000 0.000 0.287 123 I C -0.960 175.173 176.117 0.028 0.000 1.042 123 I CA -0.561 60.757 61.300 0.029 0.000 1.067 123 I CB 2.346 40.358 38.000 0.021 0.000 1.233 123 I HN 0.393 nan 8.210 nan 0.000 0.431 124 T N 4.407 118.985 114.554 0.041 0.000 2.833 124 T HA 0.533 4.883 4.350 -0.000 0.000 0.297 124 T C 0.082 174.817 174.700 0.057 0.000 1.015 124 T CA -0.651 61.473 62.100 0.039 0.000 0.963 124 T CB 1.414 70.306 68.868 0.040 0.000 0.955 124 T HN 0.761 nan 8.240 nan 0.000 0.449 125 G N 2.929 111.753 108.800 0.040 0.000 2.415 125 G HA2 0.703 4.663 3.960 -0.000 0.000 0.327 125 G HA3 0.703 4.663 3.960 -0.000 0.000 0.327 125 G C -0.753 174.162 174.900 0.026 0.000 1.182 125 G CA -0.758 44.374 45.100 0.053 0.000 0.924 125 G HN 0.392 nan 8.290 nan 0.000 0.470 126 R N 0.933 121.472 120.500 0.065 0.000 2.621 126 R HA 0.492 4.832 4.340 -0.000 0.000 0.284 126 R C -1.161 175.116 176.300 -0.039 0.000 0.998 126 R CA -0.779 55.284 56.100 -0.061 0.000 0.895 126 R CB 2.776 33.076 30.300 -0.000 0.000 1.195 126 R HN 0.748 nan 8.270 nan 0.000 0.450 127 E N 2.107 122.134 120.200 -0.287 0.000 2.293 127 E HA 0.588 4.938 4.350 -0.000 0.000 0.270 127 E C -1.395 174.944 176.600 -0.435 0.000 0.879 127 E CA -0.510 55.821 56.400 -0.116 0.000 0.756 127 E CB 1.432 31.131 29.700 -0.001 0.000 1.208 127 E HN 0.297 nan 8.360 nan 0.000 0.428 128 F N 0.782 120.797 119.950 0.108 0.000 2.565 128 F HA 0.375 4.902 4.527 -0.000 0.000 0.313 128 F C -0.108 175.733 175.800 0.068 0.000 1.091 128 F CA -0.756 57.285 58.000 0.070 0.000 0.915 128 F CB 2.519 41.551 39.000 0.053 0.000 1.208 128 F HN 0.179 nan 8.300 nan 0.000 0.453 129 T N 4.337 119.023 114.554 0.220 0.000 2.743 129 T HA 0.552 4.902 4.350 -0.000 0.000 0.292 129 T C 0.227 175.005 174.700 0.131 0.000 0.972 129 T CA -0.488 61.698 62.100 0.143 0.000 0.967 129 T CB 0.348 69.271 68.868 0.092 0.000 0.926 129 T HN 0.302 nan 8.240 nan 0.000 0.459 130 L N 0.000 121.286 121.223 0.105 0.000 2.949 130 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 130 L CA 0.000 54.880 54.840 0.068 0.000 0.813 130 L CB 0.000 42.086 42.059 0.046 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502