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 1w29_1_D DATA FIRST_RESID 15 DATA SEQUENCE ASGVRLAIVA SSWHGKICDA LLDGARKVAA GCGLDDPTVV RVLGAIEIPV DATA SEQUENCE VAQELARNHD AVVALGVVIR GQTPHFDYVC DAVTQGLTRV SLDSSTPIAN DATA SEQUENCE GVLTTNTEEQ ALDRAGLPTS AEDKGAQATV AALATALTLR ELRAHS 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.581 177.584 -0.005 0.000 1.274 15 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 15 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 16 S N 0.102 115.799 115.700 -0.006 0.000 2.400 16 S HA -0.148 4.323 4.470 0.002 0.000 0.234 16 S C 1.629 176.225 174.600 -0.006 0.000 1.049 16 S CA 2.104 60.302 58.200 -0.004 0.000 1.039 16 S CB -0.093 63.103 63.200 -0.005 0.000 0.856 16 S HN 1.201 nan 8.310 nan 0.000 0.465 17 G N 0.471 109.265 108.800 -0.010 0.000 3.605 17 G HA2 0.387 4.348 3.960 0.002 0.000 0.277 17 G HA3 0.387 4.348 3.960 0.002 0.000 0.277 17 G C -0.068 174.823 174.900 -0.015 0.000 1.093 17 G CA -0.152 44.941 45.100 -0.013 0.000 0.821 17 G HN 0.407 nan 8.290 nan 0.000 0.532 18 V N -0.182 119.727 119.914 -0.008 0.000 2.509 18 V HA 0.586 4.707 4.120 0.002 0.000 0.284 18 V C -0.229 175.868 176.094 0.004 0.000 1.047 18 V CA -1.178 61.120 62.300 -0.003 0.000 0.952 18 V CB 0.954 32.779 31.823 0.003 0.000 0.988 18 V HN 0.262 nan 8.190 nan 0.000 0.469 19 R N 5.160 125.657 120.500 -0.005 0.000 2.210 19 R HA 0.533 4.873 4.340 0.002 0.000 0.338 19 R C -0.827 175.549 176.300 0.127 0.000 1.062 19 R CA -0.450 55.647 56.100 -0.004 0.000 0.902 19 R CB 1.133 31.338 30.300 -0.159 0.000 1.050 19 R HN 0.730 nan 8.270 nan 0.000 0.461 20 L N 2.515 123.849 121.223 0.185 0.000 2.329 20 L HA 0.693 5.034 4.340 0.002 0.000 0.279 20 L C -0.933 176.060 176.870 0.204 0.000 1.014 20 L CA -0.252 54.694 54.840 0.176 0.000 0.814 20 L CB 1.804 43.910 42.059 0.078 0.000 1.257 20 L HN 0.709 nan 8.230 nan 0.000 0.424 21 A N 5.866 128.693 122.820 0.011 0.000 2.386 21 A HA 0.844 5.165 4.320 0.002 0.000 0.311 21 A C -1.157 176.361 177.584 -0.110 0.000 1.068 21 A CA -0.492 51.420 52.037 -0.209 0.000 0.743 21 A CB 1.044 19.638 19.000 -0.676 0.000 1.258 21 A HN 0.636 nan 8.150 nan 0.000 0.429 22 I N 2.151 122.667 120.570 -0.090 0.000 2.447 22 I HA 0.419 4.590 4.170 0.002 0.000 0.287 22 I C -0.755 175.331 176.117 -0.052 0.000 1.023 22 I CA -0.907 60.362 61.300 -0.051 0.000 1.083 22 I CB 1.924 39.909 38.000 -0.025 0.000 1.245 22 I HN 0.391 nan 8.210 nan 0.000 0.434 23 V N 6.529 126.417 119.914 -0.044 0.000 2.334 23 V HA 0.826 4.947 4.120 0.002 0.000 0.281 23 V C -0.186 175.899 176.094 -0.014 0.000 1.016 23 V CA -0.069 62.212 62.300 -0.033 0.000 0.832 23 V CB 1.297 33.096 31.823 -0.040 0.000 0.999 23 V HN 0.801 nan 8.190 nan 0.000 0.439 24 A N 5.440 128.259 122.820 -0.001 0.000 2.318 24 A HA 0.833 5.154 4.320 0.002 0.000 0.324 24 A C 0.331 177.933 177.584 0.031 0.000 1.170 24 A CA -0.059 51.987 52.037 0.015 0.000 0.810 24 A CB 1.318 20.329 19.000 0.019 0.000 1.198 24 A HN 1.391 nan 8.150 nan 0.000 0.484 25 S N 1.581 117.308 115.700 0.044 0.000 2.617 25 S HA 0.411 4.882 4.470 0.002 0.000 0.259 25 S C 0.651 175.317 174.600 0.109 0.000 1.301 25 S CA 0.242 58.488 58.200 0.077 0.000 0.984 25 S CB 1.003 64.251 63.200 0.080 0.000 0.954 25 S HN 0.735 nan 8.310 nan 0.000 0.572 26 S N -1.773 114.019 115.700 0.153 0.000 2.632 26 S HA 0.201 4.672 4.470 0.002 0.000 0.237 26 S C -0.505 174.183 174.600 0.146 0.000 1.037 26 S CA -0.598 57.676 58.200 0.123 0.000 1.009 26 S CB -0.219 63.021 63.200 0.067 0.000 0.974 26 S HN 0.692 nan 8.310 nan 0.000 0.544 27 W N 4.361 125.656 121.300 -0.008 0.000 2.264 27 W HA 0.197 4.859 4.660 0.003 0.000 0.331 27 W C 0.685 177.208 176.519 0.006 0.000 1.364 27 W CA 0.874 58.175 57.345 -0.073 0.000 1.253 27 W CB -0.257 29.181 29.460 -0.036 0.000 1.215 27 W HN 0.394 nan 8.180 nan 0.000 0.561 28 H N 1.424 120.603 119.070 0.181 0.000 2.765 28 H HA -0.166 4.391 4.556 0.002 0.000 0.332 28 H C 1.239 176.613 175.328 0.076 0.000 1.180 28 H CA 0.623 56.740 56.048 0.115 0.000 1.142 28 H CB -1.501 28.351 29.762 0.150 0.000 1.576 28 H HN 0.845 nan 8.280 nan 0.000 0.420 29 G N 0.696 109.545 108.800 0.082 0.000 2.443 29 G HA2 -0.225 3.736 3.960 0.002 0.000 0.219 29 G HA3 -0.225 3.736 3.960 0.002 0.000 0.219 29 G C 1.588 176.522 174.900 0.056 0.000 1.131 29 G CA 0.782 45.916 45.100 0.057 0.000 0.775 29 G HN 0.454 nan 8.290 nan 0.000 0.547 30 K N -0.028 120.406 120.400 0.057 0.000 2.057 30 K HA -0.006 4.315 4.320 0.002 0.000 0.207 30 K C 2.386 179.020 176.600 0.057 0.000 1.049 30 K CA 0.944 57.260 56.287 0.048 0.000 0.931 30 K CB -0.203 32.323 32.500 0.043 0.000 0.714 30 K HN 0.332 nan 8.250 nan 0.000 0.440 31 I N 0.711 121.331 120.570 0.083 0.000 2.252 31 I HA -0.330 3.841 4.170 0.002 0.000 0.245 31 I C 2.432 178.588 176.117 0.065 0.000 1.102 31 I CA 0.840 62.182 61.300 0.071 0.000 1.385 31 I CB -0.272 37.774 38.000 0.077 0.000 1.064 31 I HN 0.264 nan 8.210 nan 0.000 0.414 32 C N 0.463 119.813 119.300 0.084 0.000 2.413 32 C HA -0.184 4.277 4.460 0.002 0.000 0.276 32 C C 2.465 177.482 174.990 0.045 0.000 1.248 32 C CA 0.777 59.837 59.018 0.069 0.000 1.742 32 C CB -1.012 26.780 27.740 0.088 0.000 2.017 32 C HN 0.516 nan 8.230 nan 0.000 0.481 33 D N 0.742 121.167 120.400 0.041 0.000 2.178 33 D HA -0.066 4.575 4.640 0.002 0.000 0.201 33 D C 2.272 178.586 176.300 0.024 0.000 0.980 33 D CA 1.598 55.615 54.000 0.028 0.000 0.842 33 D CB -0.368 40.447 40.800 0.024 0.000 0.948 33 D HN 0.529 nan 8.370 nan 0.000 0.472 34 A N 0.570 123.406 122.820 0.026 0.000 1.898 34 A HA -0.078 4.243 4.320 0.002 0.000 0.216 34 A C 2.396 179.991 177.584 0.018 0.000 1.181 34 A CA 0.673 52.722 52.037 0.021 0.000 0.620 34 A CB -0.653 18.360 19.000 0.021 0.000 0.819 34 A HN 0.181 nan 8.150 nan 0.000 0.442 35 L N -1.045 120.190 121.223 0.021 0.000 2.046 35 L HA -0.173 4.168 4.340 0.002 0.000 0.208 35 L C 2.545 179.423 176.870 0.014 0.000 1.077 35 L CA 1.174 56.024 54.840 0.017 0.000 0.747 35 L CB -0.529 41.542 42.059 0.021 0.000 0.896 35 L HN 0.449 nan 8.230 nan 0.000 0.432 36 L N 0.216 121.449 121.223 0.016 0.000 2.056 36 L HA -0.228 4.113 4.340 0.002 0.000 0.207 36 L C 1.985 178.861 176.870 0.011 0.000 1.078 36 L CA 1.909 56.756 54.840 0.012 0.000 0.749 36 L CB -0.610 41.457 42.059 0.015 0.000 0.901 36 L HN 0.203 nan 8.230 nan 0.000 0.433 37 D N -1.030 119.377 120.400 0.012 0.000 2.123 37 D HA -0.161 4.480 4.640 0.002 0.000 0.196 37 D C 2.138 178.443 176.300 0.008 0.000 0.992 37 D CA 1.487 55.493 54.000 0.010 0.000 0.833 37 D CB -0.336 40.471 40.800 0.010 0.000 0.954 37 D HN 0.435 nan 8.370 nan 0.000 0.455 38 G N -0.207 108.598 108.800 0.008 0.000 2.403 38 G HA2 -0.099 3.862 3.960 0.002 0.000 0.216 38 G HA3 -0.099 3.862 3.960 0.002 0.000 0.216 38 G C 1.692 176.596 174.900 0.006 0.000 1.154 38 G CA 0.846 45.950 45.100 0.007 0.000 0.784 38 G HN 0.394 nan 8.290 nan 0.000 0.538 39 A N 0.740 123.564 122.820 0.006 0.000 1.940 39 A HA -0.027 4.294 4.320 0.002 0.000 0.219 39 A C 2.420 180.007 177.584 0.006 0.000 1.176 39 A CA 1.657 53.697 52.037 0.005 0.000 0.631 39 A CB -0.353 18.649 19.000 0.004 0.000 0.814 39 A HN 0.350 nan 8.150 nan 0.000 0.446 40 R N -0.755 119.749 120.500 0.007 0.000 2.093 40 R HA -0.025 4.316 4.340 0.002 0.000 0.224 40 R C 2.193 178.498 176.300 0.007 0.000 1.101 40 R CA 1.456 57.561 56.100 0.008 0.000 0.979 40 R CB -0.175 30.130 30.300 0.008 0.000 0.877 40 R HN 0.474 nan 8.270 nan 0.000 0.441 41 K N -0.026 120.378 120.400 0.007 0.000 2.057 41 K HA -0.073 4.248 4.320 0.002 0.000 0.206 41 K C 1.974 178.577 176.600 0.005 0.000 1.050 41 K CA 1.072 57.362 56.287 0.006 0.000 0.935 41 K CB -0.012 32.491 32.500 0.005 0.000 0.715 41 K HN -0.043 nan 8.250 nan 0.000 0.439 42 V N 1.254 121.171 119.914 0.005 0.000 2.295 42 V HA -0.280 3.841 4.120 0.002 0.000 0.246 42 V C 2.278 178.375 176.094 0.006 0.000 1.049 42 V CA 2.045 64.348 62.300 0.005 0.000 1.024 42 V CB -0.690 31.136 31.823 0.004 0.000 0.648 42 V HN 0.386 nan 8.190 nan 0.000 0.447 43 A N 0.159 122.983 122.820 0.007 0.000 1.873 43 A HA -0.243 4.078 4.320 0.002 0.000 0.218 43 A C 2.411 180.001 177.584 0.009 0.000 1.193 43 A CA 2.600 54.643 52.037 0.010 0.000 0.629 43 A CB -0.975 18.033 19.000 0.012 0.000 0.826 43 A HN 0.617 nan 8.150 nan 0.000 0.447 44 A N -0.876 121.948 122.820 0.008 0.000 1.969 44 A HA 0.180 4.501 4.320 0.002 0.000 0.218 44 A C 2.367 179.954 177.584 0.005 0.000 1.169 44 A CA 1.800 53.842 52.037 0.007 0.000 0.635 44 A CB -1.250 17.754 19.000 0.007 0.000 0.810 44 A HN 0.777 nan 8.150 nan 0.000 0.445 45 G N -1.082 107.720 108.800 0.005 0.000 2.408 45 G HA2 -0.187 3.774 3.960 0.002 0.000 0.217 45 G HA3 -0.187 3.774 3.960 0.002 0.000 0.217 45 G C 1.194 176.096 174.900 0.003 0.000 1.150 45 G CA 1.314 46.416 45.100 0.003 0.000 0.776 45 G HN 0.525 nan 8.290 nan 0.000 0.542 46 C N 0.899 120.201 119.300 0.003 0.000 2.524 46 C HA 0.541 5.002 4.460 0.002 0.000 0.301 46 C C 2.001 176.992 174.990 0.002 0.000 1.296 46 C CA -0.207 58.812 59.018 0.002 0.000 1.683 46 C CB -1.148 26.593 27.740 0.002 0.000 1.764 46 C HN 0.805 nan 8.230 nan 0.000 0.597 47 G N 0.667 109.469 108.800 0.003 0.000 2.157 47 G HA2 -0.219 3.742 3.960 0.002 0.000 0.239 47 G HA3 -0.219 3.742 3.960 0.002 0.000 0.239 47 G C -0.108 174.795 174.900 0.005 0.000 0.982 47 G CA -0.331 44.771 45.100 0.003 0.000 0.650 47 G HN 0.535 nan 8.290 nan 0.000 0.527 48 L N 1.276 122.504 121.223 0.008 0.000 2.272 48 L HA 0.421 4.762 4.340 0.002 0.000 0.284 48 L C 0.509 177.387 176.870 0.013 0.000 1.045 48 L CA -0.902 53.945 54.840 0.012 0.000 0.842 48 L CB 1.043 43.112 42.059 0.017 0.000 1.224 48 L HN -0.049 nan 8.230 nan 0.000 0.430 49 D N 0.554 120.961 120.400 0.012 0.000 2.249 49 D HA -0.020 4.621 4.640 0.002 0.000 0.205 49 D C 0.204 176.513 176.300 0.014 0.000 0.962 49 D CA 1.106 55.113 54.000 0.011 0.000 0.860 49 D CB 0.660 41.465 40.800 0.008 0.000 0.955 49 D HN 0.467 nan 8.370 nan 0.000 0.505 50 D N 1.383 121.794 120.400 0.019 0.000 2.552 50 D HA 0.155 4.796 4.640 0.002 0.000 0.285 50 D C -2.291 174.032 176.300 0.037 0.000 1.206 50 D CA -0.965 53.049 54.000 0.023 0.000 0.826 50 D CB 2.089 42.902 40.800 0.020 0.000 1.179 50 D HN 0.031 nan 8.370 nan 0.000 0.508 51 P HA 0.047 nan 4.420 nan 0.000 0.270 51 P C 0.029 177.365 177.300 0.059 0.000 1.223 51 P CA -0.109 63.027 63.100 0.059 0.000 0.785 51 P CB 0.631 32.354 31.700 0.038 0.000 0.923 52 T N 1.163 115.772 114.554 0.092 0.000 2.784 52 T HA 0.214 4.565 4.350 0.002 0.000 0.291 52 T C 0.231 174.915 174.700 -0.028 0.000 0.942 52 T CA -0.044 62.085 62.100 0.049 0.000 1.161 52 T CB -0.236 68.676 68.868 0.072 0.000 0.885 52 T HN 0.096 nan 8.240 nan 0.000 0.534 53 V N 5.063 124.969 119.914 -0.013 0.000 2.459 53 V HA 0.566 4.687 4.120 0.002 0.000 0.295 53 V C -0.071 176.011 176.094 -0.021 0.000 1.029 53 V CA -0.698 61.590 62.300 -0.021 0.000 0.874 53 V CB 1.911 33.731 31.823 -0.005 0.000 0.985 53 V HN 0.629 nan 8.190 nan 0.000 0.438 54 V N 5.270 125.167 119.914 -0.027 0.000 2.638 54 V HA 0.627 4.748 4.120 0.002 0.000 0.306 54 V C -0.540 175.549 176.094 -0.008 0.000 1.052 54 V CA -0.917 61.372 62.300 -0.019 0.000 0.885 54 V CB 2.366 34.171 31.823 -0.030 0.000 0.999 54 V HN 0.767 nan 8.190 nan 0.000 0.424 55 R N 2.983 123.484 120.500 0.002 0.000 2.393 55 R HA 0.752 5.093 4.340 0.002 0.000 0.310 55 R C -0.447 175.864 176.300 0.019 0.000 0.968 55 R CA -0.407 55.701 56.100 0.013 0.000 0.867 55 R CB 1.773 32.083 30.300 0.016 0.000 1.124 55 R HN 0.674 nan 8.270 nan 0.000 0.450 56 V N -0.098 119.834 119.914 0.029 0.000 3.166 56 V HA 0.411 4.532 4.120 0.002 0.000 0.317 56 V C 0.969 177.104 176.094 0.070 0.000 1.136 56 V CA -0.931 61.392 62.300 0.039 0.000 1.035 56 V CB 1.438 33.278 31.823 0.028 0.000 1.110 56 V HN 0.550 nan 8.190 nan 0.000 0.450 57 L N 1.283 122.559 121.223 0.089 0.000 2.049 57 L HA 0.597 4.938 4.340 0.002 0.000 0.203 57 L C 0.964 177.990 176.870 0.260 0.000 1.074 57 L CA 2.218 57.149 54.840 0.152 0.000 0.749 57 L CB -0.515 41.631 42.059 0.145 0.000 0.907 57 L HN 1.089 nan 8.230 nan 0.000 0.439 58 G N -3.248 105.648 108.800 0.160 0.000 2.612 58 G HA2 0.488 4.449 3.960 0.002 0.000 0.298 58 G HA3 0.488 4.449 3.960 0.002 0.000 0.298 58 G C 0.376 175.257 174.900 -0.032 0.000 1.336 58 G CA -0.100 45.035 45.100 0.059 0.000 0.953 58 G HN 0.272 nan 8.290 nan 0.000 0.482 59 A N 1.041 123.800 122.820 -0.103 0.000 2.032 59 A HA -0.074 4.247 4.320 0.002 0.000 0.221 59 A C 2.163 179.693 177.584 -0.091 0.000 1.165 59 A CA 1.419 53.400 52.037 -0.092 0.000 0.645 59 A CB -0.420 18.501 19.000 -0.133 0.000 0.807 59 A HN 0.645 nan 8.150 nan 0.000 0.453 60 I N -0.842 119.663 120.570 -0.108 0.000 2.394 60 I HA -0.200 3.971 4.170 0.002 0.000 0.251 60 I C 2.077 178.168 176.117 -0.043 0.000 1.136 60 I CA 1.326 62.576 61.300 -0.082 0.000 1.425 60 I CB -0.302 37.648 38.000 -0.083 0.000 1.079 60 I HN 0.286 nan 8.210 nan 0.000 0.425 61 E N 0.800 120.984 120.200 -0.027 0.000 2.409 61 E HA -0.101 4.250 4.350 0.002 0.000 0.198 61 E C 2.028 178.620 176.600 -0.013 0.000 1.024 61 E CA 0.606 57.000 56.400 -0.009 0.000 0.861 61 E CB -0.150 29.557 29.700 0.011 0.000 0.788 61 E HN 0.477 nan 8.360 nan 0.000 0.521 62 I N 1.015 121.572 120.570 -0.022 0.000 2.208 62 I HA -0.219 3.952 4.170 0.002 0.000 0.245 62 I C -0.774 175.330 176.117 -0.023 0.000 1.097 62 I CA 1.143 62.430 61.300 -0.022 0.000 1.363 62 I CB -1.232 36.751 38.000 -0.029 0.000 1.051 62 I HN 0.141 nan 8.210 nan 0.000 0.413 63 P HA -0.111 nan 4.420 nan 0.000 0.217 63 P C 1.945 179.236 177.300 -0.015 0.000 1.151 63 P CA 0.973 64.060 63.100 -0.021 0.000 0.828 63 P CB 0.054 31.740 31.700 -0.023 0.000 0.788 64 V N -0.523 119.384 119.914 -0.012 0.000 2.591 64 V HA -0.120 4.001 4.120 0.002 0.000 0.249 64 V C 2.081 178.170 176.094 -0.007 0.000 1.053 64 V CA 1.477 63.772 62.300 -0.007 0.000 1.068 64 V CB -0.688 31.133 31.823 -0.004 0.000 0.689 64 V HN -0.107 nan 8.190 nan 0.000 0.462 65 V N 0.350 120.258 119.914 -0.011 0.000 2.548 65 V HA -0.084 4.037 4.120 0.002 0.000 0.249 65 V C 2.723 178.803 176.094 -0.024 0.000 1.055 65 V CA 1.718 64.010 62.300 -0.015 0.000 1.065 65 V CB -0.755 31.059 31.823 -0.015 0.000 0.681 65 V HN 0.607 nan 8.190 nan 0.000 0.462 66 A N -0.659 122.146 122.820 -0.025 0.000 1.930 66 A HA -0.267 4.053 4.320 0.002 0.000 0.217 66 A C 2.231 179.804 177.584 -0.018 0.000 1.175 66 A CA 1.836 53.855 52.037 -0.031 0.000 0.627 66 A CB -0.498 18.485 19.000 -0.028 0.000 0.815 66 A HN 0.573 nan 8.150 nan 0.000 0.443 67 Q N -0.630 119.164 119.800 -0.010 0.000 2.096 67 Q HA -0.277 4.064 4.340 0.002 0.000 0.204 67 Q C 1.976 177.980 176.000 0.007 0.000 0.982 67 Q CA 2.080 57.882 55.803 -0.000 0.000 0.850 67 Q CB -0.123 28.614 28.738 -0.000 0.000 0.901 67 Q HN 0.652 nan 8.270 nan 0.000 0.422 68 E N 0.243 120.445 120.200 0.004 0.000 2.072 68 E HA -0.106 4.245 4.350 0.002 0.000 0.190 68 E C 1.886 178.500 176.600 0.024 0.000 0.982 68 E CA 0.941 57.349 56.400 0.013 0.000 0.803 68 E CB -0.231 29.474 29.700 0.008 0.000 0.755 68 E HN 0.452 nan 8.360 nan 0.000 0.453 69 L N -0.159 121.060 121.223 -0.007 0.000 2.141 69 L HA -0.068 4.273 4.340 0.002 0.000 0.209 69 L C 2.373 179.282 176.870 0.065 0.000 1.094 69 L CA 0.954 55.774 54.840 -0.035 0.000 0.763 69 L CB -0.434 41.520 42.059 -0.176 0.000 0.908 69 L HN 0.205 nan 8.230 nan 0.000 0.437 70 A N -0.056 122.791 122.820 0.045 0.000 2.015 70 A HA -0.172 4.149 4.320 0.002 0.000 0.219 70 A C 2.316 179.947 177.584 0.078 0.000 1.163 70 A CA 1.002 53.079 52.037 0.067 0.000 0.646 70 A CB -0.403 18.616 19.000 0.032 0.000 0.806 70 A HN 0.310 nan 8.150 nan 0.000 0.448 71 R N -0.600 119.941 120.500 0.068 0.000 2.133 71 R HA -0.159 4.182 4.340 0.002 0.000 0.247 71 R C 1.581 177.918 176.300 0.063 0.000 1.151 71 R CA 1.664 57.797 56.100 0.056 0.000 0.971 71 R CB -0.294 30.034 30.300 0.045 0.000 0.866 71 R HN 0.681 nan 8.270 nan 0.000 0.447 72 N N -0.672 118.103 118.700 0.125 0.000 2.171 72 N HA 0.008 4.748 4.740 0.002 0.000 0.212 72 N C -0.841 174.566 175.510 -0.172 0.000 1.184 72 N CA -0.094 52.981 53.050 0.042 0.000 0.888 72 N CB 0.569 39.112 38.487 0.094 0.000 1.038 72 N HN 0.128 nan 8.380 nan 0.000 0.517 73 H N -0.998 118.073 119.070 0.001 0.000 2.928 73 H HA 0.263 4.820 4.556 0.002 0.000 0.371 73 H C -0.211 175.116 175.328 -0.001 0.000 1.186 73 H CA -0.633 55.415 56.048 0.000 0.000 1.134 73 H CB 1.563 31.325 29.762 0.000 0.000 1.824 73 H HN -0.078 nan 8.280 nan 0.000 0.554 74 D N 0.348 120.796 120.400 0.081 0.000 2.249 74 D HA 0.214 4.855 4.640 0.002 0.000 0.205 74 D C 0.258 176.592 176.300 0.056 0.000 0.962 74 D CA 0.755 54.785 54.000 0.049 0.000 0.860 74 D CB 0.607 41.421 40.800 0.022 0.000 0.955 74 D HN 0.474 nan 8.370 nan 0.000 0.505 75 A N 0.100 122.968 122.820 0.080 0.000 2.539 75 A HA 0.618 4.939 4.320 0.002 0.000 0.296 75 A C -1.167 176.443 177.584 0.043 0.000 1.073 75 A CA -0.554 51.513 52.037 0.049 0.000 0.700 75 A CB 2.001 21.021 19.000 0.033 0.000 1.296 75 A HN -0.101 nan 8.150 nan 0.000 0.405 76 V N 0.736 120.656 119.914 0.010 0.000 2.841 76 V HA 0.583 4.704 4.120 0.002 0.000 0.310 76 V C -0.745 175.337 176.094 -0.020 0.000 1.090 76 V CA -0.626 61.660 62.300 -0.023 0.000 0.930 76 V CB 1.878 33.678 31.823 -0.038 0.000 1.014 76 V HN 0.740 nan 8.190 nan 0.000 0.425 77 V N 3.046 122.944 119.914 -0.027 0.000 2.384 77 V HA 0.761 4.882 4.120 0.002 0.000 0.287 77 V C 0.340 176.421 176.094 -0.022 0.000 1.020 77 V CA -0.488 61.801 62.300 -0.019 0.000 0.850 77 V CB 1.706 33.522 31.823 -0.012 0.000 0.987 77 V HN 1.026 nan 8.190 nan 0.000 0.436 78 A N 6.954 129.763 122.820 -0.019 0.000 2.249 78 A HA 0.822 5.143 4.320 0.002 0.000 0.314 78 A C -0.654 176.922 177.584 -0.014 0.000 1.290 78 A CA -0.350 51.675 52.037 -0.020 0.000 0.893 78 A CB 0.230 19.215 19.000 -0.024 0.000 1.165 78 A HN 0.799 nan 8.150 nan 0.000 0.530 79 L N 2.463 123.682 121.223 -0.007 0.000 2.334 79 L HA 0.893 5.234 4.340 0.002 0.000 0.273 79 L C 0.647 177.525 176.870 0.013 0.000 1.013 79 L CA -0.380 54.462 54.840 0.004 0.000 0.816 79 L CB 2.229 44.293 42.059 0.009 0.000 1.278 79 L HN 0.948 nan 8.230 nan 0.000 0.431 80 G N 1.130 109.942 108.800 0.021 0.000 2.315 80 G HA2 0.442 4.403 3.960 0.002 0.000 0.294 80 G HA3 0.442 4.403 3.960 0.002 0.000 0.294 80 G C -2.094 172.830 174.900 0.041 0.000 1.300 80 G CA -0.528 44.597 45.100 0.041 0.000 0.843 80 G HN 0.324 nan 8.290 nan 0.000 0.527 81 V N 0.154 120.111 119.914 0.072 0.000 2.577 81 V HA 0.525 4.646 4.120 0.002 0.000 0.294 81 V C -0.359 175.772 176.094 0.061 0.000 1.052 81 V CA -0.657 61.677 62.300 0.057 0.000 0.891 81 V CB 1.362 33.234 31.823 0.082 0.000 1.017 81 V HN 0.875 nan 8.190 nan 0.000 0.436 82 V N 6.043 125.959 119.914 0.003 0.000 2.398 82 V HA 0.605 4.726 4.120 0.002 0.000 0.286 82 V C -0.199 175.993 176.094 0.164 0.000 1.026 82 V CA -0.442 61.866 62.300 0.013 0.000 0.868 82 V CB 1.810 33.533 31.823 -0.167 0.000 0.982 82 V HN 0.709 nan 8.190 nan 0.000 0.443 83 I N 3.896 124.561 120.570 0.159 0.000 2.509 83 I HA 0.509 4.680 4.170 0.002 0.000 0.293 83 I C 0.286 176.483 176.117 0.133 0.000 1.020 83 I CA -0.729 60.630 61.300 0.098 0.000 1.088 83 I CB 1.954 39.873 38.000 -0.136 0.000 1.267 83 I HN 0.590 nan 8.210 nan 0.000 0.430 84 R N 3.689 124.026 120.500 -0.272 0.000 2.489 84 R HA 0.360 4.701 4.340 0.002 0.000 0.287 84 R C 0.209 176.437 176.300 -0.119 0.000 1.053 84 R CA 0.294 56.112 56.100 -0.469 0.000 1.036 84 R CB 0.646 30.384 30.300 -0.937 0.000 0.966 84 R HN 0.896 nan 8.270 nan 0.000 0.432 85 G N 1.974 110.775 108.800 0.002 0.000 3.099 85 G HA2 0.058 4.019 3.960 0.002 0.000 0.151 85 G HA3 0.058 4.019 3.960 0.002 0.000 0.151 85 G C -0.117 174.802 174.900 0.031 0.000 1.265 85 G CA -0.309 44.823 45.100 0.052 0.000 0.981 85 G HN 0.672 nan 8.290 nan 0.000 0.601 86 Q N -0.664 119.173 119.800 0.061 0.000 2.396 86 Q HA 0.161 4.502 4.340 0.002 0.000 0.209 86 Q C 1.216 177.251 176.000 0.059 0.000 0.906 86 Q CA 0.626 56.457 55.803 0.046 0.000 0.927 86 Q CB 0.555 29.320 28.738 0.046 0.000 1.069 86 Q HN 0.553 nan 8.270 nan 0.000 0.523 87 T N -2.374 112.236 114.554 0.094 0.000 2.923 87 T HA 0.332 4.683 4.350 0.002 0.000 0.281 87 T C -2.094 172.699 174.700 0.155 0.000 0.995 87 T CA -1.899 60.270 62.100 0.116 0.000 0.985 87 T CB 1.033 69.976 68.868 0.124 0.000 1.114 87 T HN -0.250 nan 8.240 nan 0.000 0.548 88 P HA 0.098 nan 4.420 nan 0.000 0.242 88 P C 0.913 178.419 177.300 0.343 0.000 1.197 88 P CA 0.378 63.622 63.100 0.239 0.000 0.765 88 P CB -0.176 31.707 31.700 0.304 0.000 0.936 89 H N -0.885 118.315 119.070 0.217 0.000 2.421 89 H HA -0.144 4.412 4.556 -0.000 0.000 0.298 89 H C 1.593 177.001 175.328 0.134 0.000 1.087 89 H CA 1.033 57.205 56.048 0.207 0.000 1.330 89 H CB -0.892 28.942 29.762 0.121 0.000 1.388 89 H HN 0.125 nan 8.280 nan 0.000 0.526 90 F N 1.497 121.443 119.950 -0.008 0.000 2.120 90 F HA -0.243 4.284 4.527 0.000 0.000 0.300 90 F C 1.895 177.590 175.800 -0.175 0.000 1.095 90 F CA 2.110 60.037 58.000 -0.123 0.000 1.249 90 F CB -0.065 38.890 39.000 -0.075 0.000 0.995 90 F HN 0.232 nan 8.300 nan 0.000 0.480 91 D N -0.781 119.548 120.400 -0.117 0.000 2.144 91 D HA -0.214 4.427 4.640 0.002 0.000 0.200 91 D C 1.970 177.940 176.300 -0.551 0.000 0.978 91 D CA 1.496 55.258 54.000 -0.397 0.000 0.833 91 D CB -0.868 39.642 40.800 -0.484 0.000 0.961 91 D HN 0.412 nan 8.370 nan 0.000 0.470 92 Y N 1.136 121.389 120.300 -0.079 0.000 2.395 92 Y HA -0.042 4.509 4.550 0.001 0.000 0.293 92 Y C 2.594 178.393 175.900 -0.169 0.000 1.123 92 Y CA 0.049 58.105 58.100 -0.073 0.000 1.227 92 Y CB -0.539 37.939 38.460 0.031 0.000 1.012 92 Y HN -0.185 nan 8.280 nan 0.000 0.552 93 V N -1.399 118.379 119.914 -0.227 0.000 2.307 93 V HA -0.301 3.820 4.120 0.002 0.000 0.245 93 V C 2.291 178.193 176.094 -0.320 0.000 1.045 93 V CA 1.739 63.842 62.300 -0.330 0.000 1.024 93 V CB -0.862 30.657 31.823 -0.506 0.000 0.651 93 V HN 0.514 nan 8.190 nan 0.000 0.449 94 C N -0.030 118.999 119.300 -0.452 0.000 2.425 94 C HA -0.156 4.305 4.460 0.002 0.000 0.277 94 C C 2.515 177.358 174.990 -0.244 0.000 1.280 94 C CA 0.827 59.599 59.018 -0.410 0.000 1.744 94 C CB -1.079 26.305 27.740 -0.594 0.000 1.989 94 C HN 0.602 nan 8.230 nan 0.000 0.491 95 D N 0.952 121.229 120.400 -0.205 0.000 2.084 95 D HA -0.090 4.551 4.640 0.002 0.000 0.194 95 D C 2.343 178.600 176.300 -0.073 0.000 0.990 95 D CA 1.844 55.777 54.000 -0.112 0.000 0.826 95 D CB -0.619 40.145 40.800 -0.060 0.000 0.971 95 D HN 0.462 nan 8.370 nan 0.000 0.453 96 A N 0.598 123.381 122.820 -0.062 0.000 1.883 96 A HA -0.179 4.141 4.320 0.002 0.000 0.217 96 A C 2.577 180.122 177.584 -0.065 0.000 1.186 96 A CA 1.657 53.665 52.037 -0.048 0.000 0.624 96 A CB -0.933 18.043 19.000 -0.040 0.000 0.822 96 A HN 0.151 nan 8.150 nan 0.000 0.444 97 V N -0.289 119.566 119.914 -0.098 0.000 2.252 97 V HA -0.281 3.840 4.120 0.002 0.000 0.249 97 V C 2.786 178.836 176.094 -0.073 0.000 1.056 97 V CA 2.643 64.888 62.300 -0.092 0.000 1.022 97 V CB -1.335 30.415 31.823 -0.122 0.000 0.641 97 V HN 0.640 nan 8.190 nan 0.000 0.445 98 T N -0.646 113.860 114.554 -0.081 0.000 2.652 98 T HA -0.276 4.075 4.350 0.002 0.000 0.267 98 T C 1.931 176.605 174.700 -0.043 0.000 1.039 98 T CA 1.881 63.943 62.100 -0.063 0.000 1.153 98 T CB -0.322 68.504 68.868 -0.071 0.000 0.863 98 T HN 0.552 nan 8.240 nan 0.000 0.428 99 Q N 0.162 119.938 119.800 -0.040 0.000 2.077 99 Q HA -0.091 4.250 4.340 0.002 0.000 0.206 99 Q C 2.713 178.699 176.000 -0.023 0.000 0.989 99 Q CA 1.559 57.347 55.803 -0.026 0.000 0.853 99 Q CB -0.495 28.232 28.738 -0.019 0.000 0.907 99 Q HN 0.612 nan 8.270 nan 0.000 0.418 100 G N 0.541 109.324 108.800 -0.027 0.000 2.394 100 G HA2 -0.161 3.799 3.960 0.002 0.000 0.215 100 G HA3 -0.161 3.799 3.960 0.002 0.000 0.215 100 G C 1.405 176.292 174.900 -0.021 0.000 1.165 100 G CA 0.279 45.365 45.100 -0.023 0.000 0.784 100 G HN 0.143 nan 8.290 nan 0.000 0.535 101 L N 0.502 121.710 121.223 -0.026 0.000 2.056 101 L HA -0.076 4.265 4.340 0.002 0.000 0.207 101 L C 3.171 180.030 176.870 -0.018 0.000 1.078 101 L CA 1.498 56.324 54.840 -0.023 0.000 0.749 101 L CB -0.811 41.231 42.059 -0.029 0.000 0.901 101 L HN 0.183 nan 8.230 nan 0.000 0.433 102 T N -0.788 113.755 114.554 -0.019 0.000 2.708 102 T HA -0.237 4.113 4.350 0.002 0.000 0.266 102 T C 1.990 176.684 174.700 -0.010 0.000 1.037 102 T CA 1.445 63.536 62.100 -0.014 0.000 1.146 102 T CB -0.210 68.649 68.868 -0.015 0.000 0.865 102 T HN 0.252 nan 8.240 nan 0.000 0.435 103 R N 0.576 121.070 120.500 -0.010 0.000 2.096 103 R HA -0.112 4.229 4.340 0.002 0.000 0.240 103 R C 2.320 178.617 176.300 -0.005 0.000 1.139 103 R CA 1.486 57.581 56.100 -0.007 0.000 0.952 103 R CB -0.642 29.653 30.300 -0.007 0.000 0.854 103 R HN 0.225 nan 8.270 nan 0.000 0.436 104 V N 1.006 120.916 119.914 -0.007 0.000 2.407 104 V HA -0.259 3.862 4.120 0.002 0.000 0.248 104 V C 2.472 178.565 176.094 -0.001 0.000 1.055 104 V CA 2.039 64.336 62.300 -0.004 0.000 1.049 104 V CB -0.410 31.408 31.823 -0.007 0.000 0.662 104 V HN 0.645 nan 8.190 nan 0.000 0.455 105 S N 0.123 115.821 115.700 -0.003 0.000 2.368 105 S HA -0.125 4.346 4.470 0.002 0.000 0.225 105 S C 1.929 176.530 174.600 0.002 0.000 1.030 105 S CA 1.535 59.735 58.200 -0.001 0.000 0.999 105 S CB -0.542 62.656 63.200 -0.003 0.000 0.844 105 S HN 0.529 nan 8.310 nan 0.000 0.459 106 L N 1.043 122.266 121.223 0.000 0.000 2.209 106 L HA 0.050 4.391 4.340 0.002 0.000 0.207 106 L C 2.200 179.072 176.870 0.003 0.000 1.094 106 L CA 1.027 55.867 54.840 0.001 0.000 0.790 106 L CB -0.571 41.488 42.059 -0.000 0.000 0.932 106 L HN 0.202 nan 8.230 nan 0.000 0.447 107 D N -0.224 120.177 120.400 0.002 0.000 2.178 107 D HA -0.132 4.509 4.640 0.002 0.000 0.202 107 D C 2.206 178.510 176.300 0.006 0.000 0.974 107 D CA 1.651 55.653 54.000 0.004 0.000 0.841 107 D CB 0.098 40.900 40.800 0.003 0.000 0.953 107 D HN 0.318 nan 8.370 nan 0.000 0.478 108 S N -1.331 114.373 115.700 0.007 0.000 2.539 108 S HA 0.105 4.576 4.470 0.002 0.000 0.221 108 S C 0.722 175.329 174.600 0.012 0.000 0.987 108 S CA -0.002 58.205 58.200 0.011 0.000 0.929 108 S CB 0.343 63.551 63.200 0.014 0.000 0.832 108 S HN -0.063 nan 8.310 nan 0.000 0.492 109 S N 1.160 116.866 115.700 0.009 0.000 3.521 109 S HA -0.130 4.341 4.470 0.002 0.000 0.362 109 S C -0.025 174.582 174.600 0.011 0.000 1.044 109 S CA 1.129 59.334 58.200 0.009 0.000 1.091 109 S CB -2.173 61.033 63.200 0.009 0.000 0.908 109 S HN 0.796 nan 8.310 nan 0.000 0.473 110 T N 2.353 116.914 114.554 0.012 0.000 2.841 110 T HA 0.508 4.859 4.350 0.002 0.000 0.283 110 T C -2.751 171.955 174.700 0.011 0.000 1.000 110 T CA -1.527 60.582 62.100 0.016 0.000 0.977 110 T CB 1.815 70.698 68.868 0.024 0.000 0.979 110 T HN -0.184 nan 8.240 nan 0.000 0.446 111 P HA 0.188 nan 4.420 nan 0.000 0.264 111 P C -0.764 176.539 177.300 0.004 0.000 1.193 111 P CA -0.166 62.938 63.100 0.006 0.000 0.763 111 P CB 0.233 31.937 31.700 0.007 0.000 0.810 112 I N 2.257 122.826 120.570 -0.002 0.000 2.420 112 I HA 0.375 4.546 4.170 0.002 0.000 0.282 112 I C 0.342 176.453 176.117 -0.010 0.000 1.019 112 I CA -1.138 60.157 61.300 -0.007 0.000 1.130 112 I CB 1.083 39.076 38.000 -0.011 0.000 1.262 112 I HN 0.265 nan 8.210 nan 0.000 0.454 113 A N 5.229 128.044 122.820 -0.009 0.000 2.409 113 A HA 0.250 4.571 4.320 0.002 0.000 0.262 113 A C 0.280 177.855 177.584 -0.014 0.000 1.113 113 A CA -0.301 51.730 52.037 -0.010 0.000 0.790 113 A CB -0.063 18.933 19.000 -0.006 0.000 1.046 113 A HN 0.817 nan 8.150 nan 0.000 0.496 114 N N 2.045 120.735 118.700 -0.016 0.000 2.415 114 N HA 0.395 5.136 4.740 0.002 0.000 0.246 114 N C 0.663 176.163 175.510 -0.017 0.000 1.078 114 N CA 0.109 53.147 53.050 -0.021 0.000 0.942 114 N CB 0.409 38.881 38.487 -0.025 0.000 1.140 114 N HN 0.685 nan 8.380 nan 0.000 0.501 115 G N 2.610 111.401 108.800 -0.015 0.000 4.044 115 G HA2 0.182 4.143 3.960 0.002 0.000 0.297 115 G HA3 0.182 4.143 3.960 0.002 0.000 0.297 115 G C -0.322 174.572 174.900 -0.010 0.000 1.101 115 G CA -0.148 44.946 45.100 -0.010 0.000 0.884 115 G HN 0.386 nan 8.290 nan 0.000 0.538 116 V N 2.203 122.105 119.914 -0.019 0.000 2.364 116 V HA 0.334 4.455 4.120 0.002 0.000 0.272 116 V C 0.365 176.445 176.094 -0.023 0.000 1.036 116 V CA -0.649 61.637 62.300 -0.024 0.000 0.880 116 V CB 1.151 32.946 31.823 -0.047 0.000 0.991 116 V HN 0.217 nan 8.190 nan 0.000 0.460 117 L N 5.062 126.280 121.223 -0.009 0.000 2.380 117 L HA 0.483 4.824 4.340 0.002 0.000 0.273 117 L C 0.589 177.464 176.870 0.009 0.000 1.138 117 L CA -0.036 54.804 54.840 0.001 0.000 0.832 117 L CB 1.136 43.197 42.059 0.003 0.000 1.124 117 L HN 0.790 nan 8.230 nan 0.000 0.454 118 T N -1.317 113.262 114.554 0.042 0.000 2.991 118 T HA 0.467 4.818 4.350 0.002 0.000 0.347 118 T C -0.117 174.707 174.700 0.207 0.000 1.122 118 T CA -0.724 61.460 62.100 0.140 0.000 1.062 118 T CB 0.956 69.850 68.868 0.043 0.000 1.043 118 T HN 0.698 nan 8.240 nan 0.000 0.491 119 T N 0.527 115.179 114.554 0.163 0.000 2.927 119 T HA 0.530 4.881 4.350 0.002 0.000 0.286 119 T C 0.668 175.289 174.700 -0.132 0.000 1.040 119 T CA -0.932 61.181 62.100 0.021 0.000 1.010 119 T CB 1.515 70.371 68.868 -0.019 0.000 1.177 119 T HN 0.228 nan 8.240 nan 0.000 0.546 120 N N 0.462 119.062 118.700 -0.168 0.000 2.387 120 N HA 0.124 4.865 4.740 0.002 0.000 0.176 120 N C 0.866 176.277 175.510 -0.165 0.000 1.022 120 N CA 1.010 53.913 53.050 -0.245 0.000 0.883 120 N CB 0.057 38.436 38.487 -0.180 0.000 1.019 120 N HN 0.925 nan 8.380 nan 0.000 0.435 121 T N -2.440 112.052 114.554 -0.103 0.000 2.930 121 T HA 0.326 4.677 4.350 0.002 0.000 0.290 121 T C 0.824 175.489 174.700 -0.059 0.000 1.052 121 T CA -0.763 61.297 62.100 -0.068 0.000 1.017 121 T CB 2.799 71.638 68.868 -0.048 0.000 1.137 121 T HN -0.035 nan 8.240 nan 0.000 0.511 122 E N 0.164 120.340 120.200 -0.040 0.000 2.150 122 E HA -0.169 4.182 4.350 0.002 0.000 0.193 122 E C 1.429 178.016 176.600 -0.021 0.000 0.985 122 E CA 1.290 57.670 56.400 -0.034 0.000 0.814 122 E CB 0.008 29.710 29.700 0.005 0.000 0.752 122 E HN 0.788 nan 8.360 nan 0.000 0.466 123 E N 0.634 120.824 120.200 -0.016 0.000 2.077 123 E HA -0.211 4.140 4.350 0.002 0.000 0.193 123 E C 2.093 178.684 176.600 -0.015 0.000 0.989 123 E CA 1.247 57.640 56.400 -0.012 0.000 0.800 123 E CB -0.174 29.520 29.700 -0.011 0.000 0.746 123 E HN 0.312 nan 8.360 nan 0.000 0.452 124 Q N 0.199 119.986 119.800 -0.023 0.000 2.124 124 Q HA -0.094 4.246 4.340 0.002 0.000 0.202 124 Q C 2.236 178.225 176.000 -0.018 0.000 0.977 124 Q CA 1.435 57.225 55.803 -0.021 0.000 0.850 124 Q CB -0.210 28.511 28.738 -0.028 0.000 0.901 124 Q HN 0.362 nan 8.270 nan 0.000 0.429 125 A N 0.567 123.371 122.820 -0.026 0.000 1.929 125 A HA -0.094 4.227 4.320 0.002 0.000 0.216 125 A C 1.997 179.576 177.584 -0.009 0.000 1.176 125 A CA 0.757 52.781 52.037 -0.023 0.000 0.628 125 A CB -0.506 18.465 19.000 -0.048 0.000 0.816 125 A HN 0.288 nan 8.150 nan 0.000 0.444 126 L N -0.634 120.585 121.223 -0.007 0.000 2.191 126 L HA -0.177 4.164 4.340 0.002 0.000 0.212 126 L C 1.952 178.823 176.870 0.002 0.000 1.103 126 L CA 1.546 56.388 54.840 0.003 0.000 0.769 126 L CB -0.324 41.738 42.059 0.005 0.000 0.908 126 L HN 0.347 nan 8.230 nan 0.000 0.438 127 D N -0.286 120.113 120.400 -0.002 0.000 2.347 127 D HA -0.063 4.578 4.640 0.002 0.000 0.213 127 D C 1.655 177.955 176.300 -0.001 0.000 0.985 127 D CA 0.655 54.654 54.000 -0.002 0.000 0.879 127 D CB 0.314 41.111 40.800 -0.004 0.000 0.919 127 D HN 0.084 nan 8.370 nan 0.000 0.526 128 R N -0.977 119.523 120.500 -0.000 0.000 2.565 128 R HA 0.432 4.773 4.340 0.002 0.000 0.347 128 R C 0.772 177.074 176.300 0.004 0.000 1.010 128 R CA 0.160 56.261 56.100 0.001 0.000 1.126 128 R CB 1.126 31.426 30.300 -0.000 0.000 1.331 128 R HN -0.043 nan 8.270 nan 0.000 0.552 129 A N 0.083 122.907 122.820 0.006 0.000 2.390 129 A HA 0.371 4.692 4.320 0.002 0.000 0.232 129 A C 1.186 178.776 177.584 0.010 0.000 1.233 129 A CA 0.338 52.381 52.037 0.010 0.000 0.907 129 A CB 0.276 19.285 19.000 0.015 0.000 0.967 129 A HN 0.288 nan 8.150 nan 0.000 0.512 130 G N -0.159 108.645 108.800 0.007 0.000 2.176 130 G HA2 -0.219 3.742 3.960 0.002 0.000 0.252 130 G HA3 -0.219 3.742 3.960 0.002 0.000 0.252 130 G C 0.110 175.014 174.900 0.007 0.000 1.024 130 G CA 0.445 45.549 45.100 0.006 0.000 0.755 130 G HN 0.456 nan 8.290 nan 0.000 0.507 131 L N -0.899 120.329 121.223 0.008 0.000 2.475 131 L HA 0.329 4.670 4.340 0.002 0.000 0.250 131 L C -0.024 176.849 176.870 0.006 0.000 1.224 131 L CA -1.591 53.254 54.840 0.008 0.000 0.821 131 L CB 0.061 42.126 42.059 0.010 0.000 1.141 131 L HN -0.079 nan 8.230 nan 0.000 0.494 132 P HA -0.182 nan 4.420 nan 0.000 0.216 132 P C 1.130 178.432 177.300 0.003 0.000 1.157 132 P CA 1.731 64.833 63.100 0.004 0.000 0.880 132 P CB -0.046 31.657 31.700 0.004 0.000 0.791 133 T N -5.738 108.818 114.554 0.004 0.000 3.069 133 T HA 0.202 4.553 4.350 0.002 0.000 0.252 133 T C 0.702 175.403 174.700 0.002 0.000 1.053 133 T CA -0.307 61.794 62.100 0.003 0.000 0.964 133 T CB -0.586 68.283 68.868 0.002 0.000 1.005 133 T HN -0.145 nan 8.240 nan 0.000 0.532 134 S N 1.412 117.114 115.700 0.003 0.000 2.562 134 S HA 0.531 5.002 4.470 0.002 0.000 0.281 134 S C 1.689 176.290 174.600 0.001 0.000 1.333 134 S CA -0.129 58.072 58.200 0.002 0.000 1.052 134 S CB 0.956 64.159 63.200 0.004 0.000 0.884 134 S HN 0.586 nan 8.310 nan 0.000 0.506 135 A N 2.522 125.343 122.820 0.000 0.000 1.972 135 A HA -0.035 4.286 4.320 0.002 0.000 0.219 135 A C 0.854 178.438 177.584 0.000 0.000 1.169 135 A CA 1.148 53.185 52.037 -0.000 0.000 0.635 135 A CB -0.311 18.688 19.000 -0.001 0.000 0.810 135 A HN 0.903 nan 8.150 nan 0.000 0.446 136 E N -2.334 117.866 120.200 0.001 0.000 2.454 136 E HA 0.512 4.863 4.350 0.002 0.000 0.279 136 E C -2.029 174.572 176.600 0.002 0.000 1.029 136 E CA -0.920 55.481 56.400 0.001 0.000 0.831 136 E CB 0.846 30.546 29.700 0.000 0.000 1.405 136 E HN -0.089 nan 8.360 nan 0.000 0.463 137 D N 0.243 120.645 120.400 0.002 0.000 2.389 137 D HA 0.196 4.837 4.640 0.002 0.000 0.256 137 D C 0.059 176.361 176.300 0.003 0.000 1.239 137 D CA -0.513 53.489 54.000 0.004 0.000 0.925 137 D CB 1.216 42.018 40.800 0.004 0.000 1.145 137 D HN 0.297 nan 8.370 nan 0.000 0.542 138 K N 1.587 121.988 120.400 0.003 0.000 2.211 138 K HA 0.003 4.324 4.320 0.002 0.000 0.203 138 K C 1.789 178.390 176.600 0.002 0.000 1.050 138 K CA 0.761 57.049 56.287 0.001 0.000 0.945 138 K CB -0.191 32.310 32.500 0.001 0.000 0.732 138 K HN 0.521 nan 8.250 nan 0.000 0.451 139 G N 1.366 110.169 108.800 0.004 0.000 2.446 139 G HA2 -0.268 3.693 3.960 0.002 0.000 0.217 139 G HA3 -0.268 3.693 3.960 0.002 0.000 0.217 139 G C 1.714 176.616 174.900 0.003 0.000 1.168 139 G CA 1.299 46.402 45.100 0.005 0.000 0.771 139 G HN 0.373 nan 8.290 nan 0.000 0.551 140 A N 0.335 123.157 122.820 0.004 0.000 1.902 140 A HA -0.091 4.230 4.320 0.002 0.000 0.217 140 A C 2.355 179.940 177.584 0.002 0.000 1.181 140 A CA 2.001 54.040 52.037 0.003 0.000 0.623 140 A CB -0.446 18.556 19.000 0.003 0.000 0.818 140 A HN 0.470 nan 8.150 nan 0.000 0.443 141 Q N -0.689 119.112 119.800 0.001 0.000 2.119 141 Q HA -0.044 4.297 4.340 0.002 0.000 0.201 141 Q C 2.400 178.399 176.000 -0.001 0.000 0.972 141 Q CA 1.251 57.054 55.803 -0.000 0.000 0.847 141 Q CB -0.386 28.351 28.738 -0.001 0.000 0.903 141 Q HN 0.683 nan 8.270 nan 0.000 0.433 142 A N 0.500 123.319 122.820 -0.001 0.000 1.933 142 A HA -0.188 4.132 4.320 0.002 0.000 0.218 142 A C 2.204 179.787 177.584 -0.002 0.000 1.175 142 A CA 1.906 53.941 52.037 -0.003 0.000 0.628 142 A CB -0.800 18.198 19.000 -0.004 0.000 0.814 142 A HN 0.321 nan 8.150 nan 0.000 0.444 143 T N -0.474 114.080 114.554 -0.000 0.000 2.770 143 T HA -0.090 4.261 4.350 0.002 0.000 0.263 143 T C 1.885 176.586 174.700 0.002 0.000 1.039 143 T CA 1.318 63.419 62.100 0.002 0.000 1.142 143 T CB -0.562 68.308 68.868 0.003 0.000 0.868 143 T HN 0.123 nan 8.240 nan 0.000 0.435 144 V N 1.959 121.874 119.914 0.002 0.000 2.277 144 V HA -0.304 3.817 4.120 0.002 0.000 0.253 144 V C 2.881 178.975 176.094 0.000 0.000 1.067 144 V CA 2.130 64.430 62.300 0.001 0.000 1.047 144 V CB -1.194 30.629 31.823 0.000 0.000 0.649 144 V HN 0.587 nan 8.190 nan 0.000 0.447 145 A N -0.767 122.053 122.820 -0.000 0.000 1.930 145 A HA 0.001 4.322 4.320 0.002 0.000 0.217 145 A C 2.378 179.962 177.584 -0.000 0.000 1.175 145 A CA 1.912 53.948 52.037 -0.001 0.000 0.627 145 A CB -0.684 18.315 19.000 -0.002 0.000 0.815 145 A HN 0.606 nan 8.150 nan 0.000 0.443 146 A N -0.222 122.599 122.820 0.001 0.000 1.873 146 A HA 0.009 4.330 4.320 0.002 0.000 0.215 146 A C 2.168 179.756 177.584 0.006 0.000 1.186 146 A CA 1.414 53.454 52.037 0.004 0.000 0.616 146 A CB -0.587 18.416 19.000 0.004 0.000 0.823 146 A HN 0.447 nan 8.150 nan 0.000 0.442 147 L N -0.715 120.512 121.223 0.006 0.000 2.017 147 L HA -0.187 4.154 4.340 0.002 0.000 0.208 147 L C 3.127 179.997 176.870 0.001 0.000 1.073 147 L CA 1.072 55.915 54.840 0.005 0.000 0.745 147 L CB -0.547 41.515 42.059 0.005 0.000 0.894 147 L HN 0.434 nan 8.230 nan 0.000 0.432 148 A N -0.330 122.490 122.820 -0.001 0.000 1.883 148 A HA -0.226 4.095 4.320 0.002 0.000 0.217 148 A C 2.356 179.938 177.584 -0.003 0.000 1.186 148 A CA 2.511 54.546 52.037 -0.003 0.000 0.624 148 A CB -0.998 18.001 19.000 -0.002 0.000 0.822 148 A HN 0.426 nan 8.150 nan 0.000 0.444 149 T N 0.237 114.790 114.554 -0.001 0.000 2.821 149 T HA 0.058 4.409 4.350 0.002 0.000 0.267 149 T C 2.193 176.893 174.700 -0.001 0.000 1.046 149 T CA 1.359 63.459 62.100 -0.001 0.000 1.139 149 T CB -0.440 68.429 68.868 0.001 0.000 0.871 149 T HN 0.599 nan 8.240 nan 0.000 0.454 150 A N 1.290 124.110 122.820 0.001 0.000 1.972 150 A HA 0.027 4.348 4.320 0.002 0.000 0.219 150 A C 2.282 179.861 177.584 -0.008 0.000 1.169 150 A CA 1.100 53.138 52.037 0.001 0.000 0.635 150 A CB -0.765 18.239 19.000 0.007 0.000 0.810 150 A HN 0.474 nan 8.150 nan 0.000 0.446 151 L N -1.281 119.935 121.223 -0.012 0.000 2.072 151 L HA -0.105 4.236 4.340 0.002 0.000 0.205 151 L C 2.765 179.618 176.870 -0.028 0.000 1.079 151 L CA 1.618 56.444 54.840 -0.023 0.000 0.752 151 L CB -0.941 41.105 42.059 -0.020 0.000 0.906 151 L HN 0.323 nan 8.230 nan 0.000 0.436 152 T N 0.548 115.091 114.554 -0.017 0.000 2.674 152 T HA -0.155 4.196 4.350 0.002 0.000 0.265 152 T C 2.018 176.712 174.700 -0.009 0.000 1.039 152 T CA 1.235 63.328 62.100 -0.013 0.000 1.150 152 T CB -0.264 68.601 68.868 -0.005 0.000 0.864 152 T HN 0.154 nan 8.240 nan 0.000 0.427 153 L N 0.393 121.613 121.223 -0.005 0.000 2.042 153 L HA -0.128 4.213 4.340 0.002 0.000 0.210 153 L C 2.883 179.752 176.870 -0.001 0.000 1.076 153 L CA 1.094 55.935 54.840 0.002 0.000 0.749 153 L CB -0.385 41.676 42.059 0.004 0.000 0.893 153 L HN 0.073 nan 8.230 nan 0.000 0.432 154 R N 0.268 120.756 120.500 -0.020 0.000 2.096 154 R HA -0.174 4.167 4.340 0.002 0.000 0.240 154 R C 2.233 178.485 176.300 -0.080 0.000 1.139 154 R CA 1.497 57.572 56.100 -0.043 0.000 0.952 154 R CB -0.418 29.844 30.300 -0.063 0.000 0.854 154 R HN 0.290 nan 8.270 nan 0.000 0.436 155 E N 0.009 120.155 120.200 -0.091 0.000 2.046 155 E HA -0.105 4.246 4.350 0.002 0.000 0.190 155 E C 2.106 178.735 176.600 0.048 0.000 0.982 155 E CA 0.967 57.296 56.400 -0.118 0.000 0.800 155 E CB -0.239 29.417 29.700 -0.074 0.000 0.756 155 E HN 0.333 nan 8.360 nan 0.000 0.449 156 L N 0.483 121.733 121.223 0.045 0.000 2.079 156 L HA -0.167 4.174 4.340 0.002 0.000 0.210 156 L C 1.623 178.549 176.870 0.093 0.000 1.081 156 L CA 1.031 55.911 54.840 0.066 0.000 0.752 156 L CB -0.253 41.826 42.059 0.034 0.000 0.896 156 L HN -0.037 nan 8.230 nan 0.000 0.433 157 R N -0.581 119.976 120.500 0.096 0.000 2.574 157 R HA 0.457 4.798 4.340 0.002 0.000 0.266 157 R C 0.139 176.554 176.300 0.190 0.000 1.157 157 R CA -0.238 55.922 56.100 0.101 0.000 1.187 157 R CB 0.378 30.716 30.300 0.063 0.000 1.179 157 R HN 0.058 nan 8.270 nan 0.000 0.600 158 A N 1.810 124.699 122.820 0.115 0.000 2.450 158 A HA 0.241 4.562 4.320 0.002 0.000 0.255 158 A C -0.398 177.277 177.584 0.152 0.000 1.096 158 A CA 0.123 52.203 52.037 0.071 0.000 0.778 158 A CB -0.199 18.810 19.000 0.015 0.000 1.031 158 A HN 0.866 nan 8.150 nan 0.000 0.494 159 H N -0.114 118.956 119.070 -0.001 0.000 2.950 159 H HA 0.546 5.103 4.556 0.002 0.000 0.272 159 H C -0.336 174.991 175.328 -0.001 0.000 1.495 159 H CA -0.319 55.728 56.048 -0.002 0.000 1.183 159 H CB -0.048 29.713 29.762 -0.002 0.000 1.867 159 H HN 0.472 nan 8.280 nan 0.000 0.597 160 S N 0.000 115.713 115.700 0.021 0.000 2.498 160 S HA 0.000 4.471 4.470 0.002 0.000 0.327 160 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 160 S CB 0.000 63.224 63.200 0.040 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517