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 3cc2_1_D DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.880 175.800 0.133 0.000 0.967 10 F CA 0.000 58.076 58.000 0.126 0.000 1.383 10 F CB 0.000 39.078 39.000 0.129 0.000 1.145 11 H N 1.655 120.135 119.070 -0.984 0.000 2.372 11 H HA 0.114 4.670 4.556 -0.000 0.000 0.301 11 H C 1.703 176.869 175.328 -0.270 0.000 1.065 11 H CA 1.688 57.381 56.048 -0.593 0.000 1.364 11 H CB -0.804 28.459 29.762 -0.833 0.000 1.406 11 H HN 0.655 nan 8.280 nan 0.000 0.521 12 E N 0.486 120.079 120.200 -1.012 0.000 2.130 12 E HA -0.130 4.220 4.350 -0.000 0.000 0.196 12 E C 0.924 177.375 176.600 -0.249 0.000 0.998 12 E CA 1.160 57.206 56.400 -0.590 0.000 0.806 12 E CB 0.121 29.485 29.700 -0.560 0.000 0.738 12 E HN 0.274 nan 8.360 nan 0.000 0.459 13 M N 0.106 119.605 119.600 -0.169 0.000 2.626 13 M HA 0.161 4.641 4.480 -0.000 0.000 0.262 13 M C 0.740 177.059 176.300 0.032 0.000 1.256 13 M CA 0.382 55.660 55.300 -0.036 0.000 0.981 13 M CB 0.470 33.074 32.600 0.007 0.000 1.492 13 M HN 0.041 nan 8.290 nan 0.000 0.474 14 R N 0.352 120.834 120.500 -0.030 0.000 2.635 14 R HA 0.138 4.478 4.340 -0.000 0.000 0.241 14 R C -0.010 176.242 176.300 -0.081 0.000 0.941 14 R CA 0.143 56.225 56.100 -0.030 0.000 1.014 14 R CB 0.896 31.221 30.300 0.043 0.000 1.517 14 R HN 0.530 nan 8.270 nan 0.000 0.594 15 E N 3.513 123.669 120.200 -0.074 0.000 2.299 15 E HA 0.218 4.568 4.350 -0.000 0.000 0.272 15 E C -2.371 174.125 176.600 -0.173 0.000 1.043 15 E CA -1.994 54.365 56.400 -0.068 0.000 0.895 15 E CB 0.224 29.922 29.700 -0.003 0.000 1.011 15 E HN -0.143 nan 8.360 nan 0.000 0.432 16 P HA -0.087 nan 4.420 nan 0.000 0.270 16 P C -0.593 176.205 177.300 -0.838 0.000 1.216 16 P CA 0.323 63.054 63.100 -0.614 0.000 0.788 16 P CB 0.409 31.621 31.700 -0.814 0.000 0.883 17 R N -0.016 120.077 120.500 -0.679 0.000 2.733 17 R HA 0.617 4.957 4.340 -0.000 0.000 0.272 17 R C -1.395 174.783 176.300 -0.204 0.000 1.029 17 R CA -0.952 54.924 56.100 -0.373 0.000 0.888 17 R CB 0.739 30.952 30.300 -0.145 0.000 1.251 17 R HN 0.171 nan 8.270 nan 0.000 0.464 18 I N 1.681 122.251 120.570 0.001 0.000 2.304 18 I HA 0.140 4.310 4.170 -0.000 0.000 0.291 18 I C 1.089 177.214 176.117 0.012 0.000 1.018 18 I CA -0.241 61.091 61.300 0.053 0.000 1.260 18 I CB 1.704 39.797 38.000 0.154 0.000 1.390 18 I HN 0.871 nan 8.210 nan 0.000 0.475 19 E N 7.048 127.231 120.200 -0.027 0.000 2.060 19 E HA -0.029 4.321 4.350 -0.000 0.000 0.189 19 E C 0.062 176.659 176.600 -0.005 0.000 0.974 19 E CA 0.833 57.221 56.400 -0.020 0.000 0.808 19 E CB 0.540 30.209 29.700 -0.053 0.000 0.768 19 E HN 0.680 nan 8.360 nan 0.000 0.453 20 K N -1.206 119.182 120.400 -0.020 0.000 2.568 20 K HA 0.428 4.748 4.320 -0.000 0.000 0.273 20 K C -1.514 175.051 176.600 -0.058 0.000 0.951 20 K CA -0.861 55.406 56.287 -0.034 0.000 0.854 20 K CB 2.190 34.666 32.500 -0.040 0.000 1.424 20 K HN -0.145 nan 8.250 nan 0.000 0.427 21 V N 2.172 122.035 119.914 -0.085 0.000 2.349 21 V HA 0.247 4.367 4.120 -0.000 0.000 0.284 21 V C -0.787 175.183 176.094 -0.207 0.000 1.014 21 V CA -0.810 61.410 62.300 -0.132 0.000 0.826 21 V CB 1.549 33.319 31.823 -0.088 0.000 1.009 21 V HN 0.600 nan 8.190 nan 0.000 0.431 22 V N 6.297 126.091 119.914 -0.201 0.000 2.320 22 V HA 0.280 4.400 4.120 -0.000 0.000 0.265 22 V C 0.208 176.179 176.094 -0.206 0.000 1.048 22 V CA -0.543 61.642 62.300 -0.191 0.000 0.865 22 V CB 1.417 33.148 31.823 -0.152 0.000 1.043 22 V HN 0.702 nan 8.190 nan 0.000 0.474 23 V N 3.306 123.075 119.914 -0.242 0.000 2.406 23 V HA 0.679 4.799 4.120 -0.000 0.000 0.272 23 V C -0.244 175.810 176.094 -0.068 0.000 1.043 23 V CA -0.099 62.078 62.300 -0.206 0.000 0.915 23 V CB 1.105 32.725 31.823 -0.338 0.000 0.988 23 V HN 0.982 nan 8.190 nan 0.000 0.466 24 H N 5.692 124.671 119.070 -0.151 0.000 2.996 24 H HA 0.579 5.135 4.556 -0.000 0.000 0.368 24 H C -1.969 173.303 175.328 -0.094 0.000 1.185 24 H CA -1.348 54.630 56.048 -0.116 0.000 1.160 24 H CB 2.323 32.017 29.762 -0.113 0.000 1.820 24 H HN 0.736 nan 8.280 nan 0.000 0.547 25 M N 3.309 122.444 119.600 -0.775 0.000 2.018 25 M HA 0.263 4.743 4.480 -0.000 0.000 0.311 25 M C 0.355 176.232 176.300 -0.705 0.000 0.928 25 M CA -0.709 54.195 55.300 -0.660 0.000 0.911 25 M CB 1.863 34.289 32.600 -0.291 0.000 1.447 25 M HN 0.799 nan 8.290 nan 0.000 0.407 26 G N 3.896 112.242 108.800 -0.758 0.000 2.741 26 G HA2 0.370 4.330 3.960 -0.000 0.000 0.301 26 G HA3 0.370 4.330 3.960 -0.000 0.000 0.301 26 G C 0.597 175.397 174.900 -0.167 0.000 0.834 26 G CA -0.272 44.700 45.100 -0.212 0.000 1.683 26 G HN 0.748 nan 8.290 nan 0.000 0.506 27 I N 1.457 121.907 120.570 -0.199 0.000 2.402 27 I HA 0.225 4.395 4.170 -0.000 0.000 0.221 27 I C 2.066 177.992 176.117 -0.319 0.000 1.059 27 I CA 1.283 62.424 61.300 -0.264 0.000 1.371 27 I CB 0.002 37.808 38.000 -0.322 0.000 1.182 27 I HN 0.496 nan 8.210 nan 0.000 0.403 28 G N -0.902 107.634 108.800 -0.440 0.000 3.732 28 G HA2 0.054 4.014 3.960 -0.000 0.000 0.220 28 G HA3 0.054 4.014 3.960 -0.000 0.000 0.220 28 G C -0.186 174.544 174.900 -0.282 0.000 0.903 28 G CA 0.006 44.912 45.100 -0.324 0.000 0.896 28 G HN 0.745 nan 8.290 nan 0.000 0.685 36 N N 1.809 120.513 118.700 0.008 0.000 2.519 36 N HA 0.008 4.748 4.740 -0.000 0.000 0.186 36 N C 1.313 176.821 175.510 -0.004 0.000 1.062 36 N CA 1.602 54.654 53.050 0.004 0.000 0.910 36 N CB -0.276 38.218 38.487 0.012 0.000 0.958 36 N HN 0.790 nan 8.380 nan 0.000 0.445 37 A N 0.889 123.701 122.820 -0.014 0.000 2.167 37 A HA -0.018 4.302 4.320 -0.000 0.000 0.214 37 A C 2.012 179.579 177.584 -0.028 0.000 1.151 37 A CA 0.319 52.341 52.037 -0.025 0.000 0.735 37 A CB -0.365 18.607 19.000 -0.045 0.000 0.802 37 A HN 0.330 nan 8.150 nan 0.000 0.467 38 E N 0.594 120.779 120.200 -0.025 0.000 2.085 38 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 38 E C 1.116 177.706 176.600 -0.017 0.000 0.994 38 E CA 1.310 57.695 56.400 -0.024 0.000 0.801 38 E CB -0.206 29.482 29.700 -0.020 0.000 0.743 38 E HN 0.598 nan 8.360 nan 0.000 0.453 39 D N 0.958 121.351 120.400 -0.011 0.000 2.116 39 D HA -0.205 4.435 4.640 -0.000 0.000 0.193 39 D C 2.232 178.532 176.300 -0.001 0.000 0.998 39 D CA 1.564 55.561 54.000 -0.005 0.000 0.836 39 D CB -0.408 40.391 40.800 -0.003 0.000 0.951 39 D HN 0.401 nan 8.370 nan 0.000 0.449 40 I N -1.429 119.140 120.570 -0.001 0.000 2.315 40 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 40 I C 2.468 178.594 176.117 0.015 0.000 1.117 40 I CA 0.941 62.246 61.300 0.008 0.000 1.404 40 I CB -0.541 37.463 38.000 0.006 0.000 1.071 40 I HN -0.094 nan 8.210 nan 0.000 0.419 41 L N 1.648 122.870 121.223 -0.002 0.000 2.083 41 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 41 L C 2.851 179.718 176.870 -0.005 0.000 1.083 41 L CA 1.557 56.392 54.840 -0.008 0.000 0.752 41 L CB -1.038 40.997 42.059 -0.039 0.000 0.899 41 L HN 0.443 nan 8.230 nan 0.000 0.433 42 G N -0.413 108.383 108.800 -0.007 0.000 2.418 42 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 42 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 42 G C 1.420 176.328 174.900 0.013 0.000 1.158 42 G CA 0.525 45.622 45.100 -0.004 0.000 0.771 42 G HN 0.426 nan 8.290 nan 0.000 0.545 43 E N -0.386 119.828 120.200 0.023 0.000 2.158 43 E HA 0.096 4.446 4.350 -0.000 0.000 0.191 43 E C 2.284 178.920 176.600 0.061 0.000 0.982 43 E CA 0.175 56.595 56.400 0.034 0.000 0.823 43 E CB 0.018 29.734 29.700 0.026 0.000 0.766 43 E HN 0.472 nan 8.360 nan 0.000 0.468 44 I N 1.367 121.990 120.570 0.088 0.000 2.617 44 I HA -0.173 3.997 4.170 -0.000 0.000 0.256 44 I C 2.280 178.564 176.117 0.278 0.000 1.167 44 I CA 1.315 62.714 61.300 0.165 0.000 1.469 44 I CB 0.075 38.195 38.000 0.200 0.000 1.098 44 I HN 0.175 nan 8.210 nan 0.000 0.436 45 T N -3.070 111.576 114.554 0.153 0.000 3.004 45 T HA 0.286 4.636 4.350 -0.000 0.000 0.243 45 T C 1.540 176.278 174.700 0.064 0.000 1.020 45 T CA 0.742 62.888 62.100 0.077 0.000 1.145 45 T CB 0.432 69.221 68.868 -0.132 0.000 0.876 45 T HN 0.400 nan 8.240 nan 0.000 0.449 46 G N 1.295 110.115 108.800 0.034 0.000 2.205 46 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.180 46 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.180 46 G C -0.126 174.776 174.900 0.003 0.000 1.004 46 G CA 0.103 45.219 45.100 0.026 0.000 0.670 46 G HN 1.025 nan 8.290 nan 0.000 0.496 47 Q N -0.573 119.218 119.800 -0.014 0.000 2.553 47 Q HA 0.793 5.133 4.340 -0.000 0.000 0.293 47 Q C 0.031 176.014 176.000 -0.027 0.000 1.038 47 Q CA -1.270 54.520 55.803 -0.021 0.000 0.777 47 Q CB 0.958 29.679 28.738 -0.029 0.000 1.487 47 Q HN 0.152 nan 8.270 nan 0.000 0.426 48 M N 2.378 121.964 119.600 -0.024 0.000 2.250 48 M HA 0.159 4.639 4.480 -0.000 0.000 0.337 48 M C -1.930 174.350 176.300 -0.033 0.000 1.161 48 M CA -0.817 54.468 55.300 -0.025 0.000 1.088 48 M CB 0.249 32.837 32.600 -0.020 0.000 1.639 48 M HN 0.573 nan 8.290 nan 0.000 0.447 49 P HA 0.468 nan 4.420 nan 0.000 0.284 49 P C -1.471 175.812 177.300 -0.028 0.000 1.287 49 P CA -0.533 62.546 63.100 -0.034 0.000 0.824 49 P CB 1.174 32.855 31.700 -0.031 0.000 1.180 50 V N 0.681 120.580 119.914 -0.026 0.000 2.577 50 V HA 0.367 4.487 4.120 -0.000 0.000 0.303 50 V C 0.562 176.647 176.094 -0.015 0.000 1.042 50 V CA -1.018 61.269 62.300 -0.022 0.000 0.872 50 V CB 1.658 33.465 31.823 -0.026 0.000 0.998 50 V HN 0.475 nan 8.190 nan 0.000 0.423 51 R N 1.767 122.258 120.500 -0.015 0.000 2.784 51 R HA 0.400 4.740 4.340 -0.000 0.000 0.266 51 R C -0.132 176.163 176.300 -0.009 0.000 1.044 51 R CA 0.095 56.187 56.100 -0.013 0.000 1.151 51 R CB 0.381 30.672 30.300 -0.015 0.000 1.037 51 R HN 0.775 nan 8.270 nan 0.000 0.478 52 T N 3.022 117.573 114.554 -0.005 0.000 2.906 52 T HA 0.298 4.648 4.350 -0.000 0.000 0.302 52 T C -0.022 174.672 174.700 -0.011 0.000 1.002 52 T CA -0.767 61.331 62.100 -0.004 0.000 0.988 52 T CB 1.525 70.408 68.868 0.026 0.000 0.972 52 T HN 0.234 nan 8.240 nan 0.000 0.447 53 K N 1.556 121.946 120.400 -0.017 0.000 2.117 53 K HA 0.829 5.149 4.320 -0.000 0.000 0.240 53 K C 0.066 176.656 176.600 -0.017 0.000 1.031 53 K CA -0.782 55.494 56.287 -0.017 0.000 0.909 53 K CB 0.772 33.262 32.500 -0.017 0.000 1.097 53 K HN 0.629 nan 8.250 nan 0.000 0.492 54 A N 0.835 123.646 122.820 -0.015 0.000 2.485 54 A HA 0.575 4.895 4.320 -0.000 0.000 0.292 54 A C -1.275 176.303 177.584 -0.010 0.000 1.147 54 A CA -0.804 51.225 52.037 -0.013 0.000 0.750 54 A CB 1.258 20.252 19.000 -0.010 0.000 1.331 54 A HN 0.591 nan 8.150 nan 0.000 0.419 55 K N 0.551 120.946 120.400 -0.008 0.000 2.318 55 K HA 0.713 5.033 4.320 -0.000 0.000 0.249 55 K C -1.179 175.421 176.600 0.001 0.000 0.942 55 K CA -0.765 55.519 56.287 -0.005 0.000 0.808 55 K CB 1.880 34.376 32.500 -0.008 0.000 1.189 55 K HN 0.763 nan 8.250 nan 0.000 0.428 56 R N 0.113 120.615 120.500 0.004 0.000 1.134 56 R HA -0.117 4.223 4.340 -0.000 0.000 0.422 56 R C -0.910 175.398 176.300 0.015 0.000 1.353 56 R CA 0.268 56.373 56.100 0.008 0.000 1.224 56 R CB -1.108 29.197 30.300 0.007 0.000 3.509 56 R HN 0.688 nan 8.270 nan 0.000 0.499 57 T N 2.960 117.526 114.554 0.020 0.000 2.919 57 T HA 0.414 4.764 4.350 -0.000 0.000 0.302 57 T C 0.215 174.936 174.700 0.034 0.000 1.031 57 T CA -0.353 61.766 62.100 0.031 0.000 1.127 57 T CB 0.925 69.813 68.868 0.033 0.000 0.952 57 T HN 0.287 nan 8.240 nan 0.000 0.540 58 V N 2.150 122.092 119.914 0.047 0.000 2.823 58 V HA 0.533 4.653 4.120 -0.000 0.000 0.312 58 V C 1.427 177.562 176.094 0.069 0.000 1.072 58 V CA -0.850 61.480 62.300 0.049 0.000 0.937 58 V CB 1.848 33.698 31.823 0.045 0.000 1.013 58 V HN 0.968 nan 8.190 nan 0.000 0.430 59 G N 1.547 110.379 108.800 0.054 0.000 2.448 59 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.219 59 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.219 59 G C 0.661 175.607 174.900 0.076 0.000 1.127 59 G CA 0.712 45.843 45.100 0.052 0.000 0.766 59 G HN 0.946 nan 8.290 nan 0.000 0.552 60 E N -0.005 120.248 120.200 0.088 0.000 2.860 60 E HA 0.136 4.486 4.350 -0.000 0.000 0.318 60 E C 0.036 176.763 176.600 0.211 0.000 1.481 60 E CA -0.888 55.582 56.400 0.116 0.000 1.613 60 E CB -1.248 28.504 29.700 0.087 0.000 1.279 60 E HN 0.381 nan 8.360 nan 0.000 0.489 61 F N 1.314 121.276 119.950 0.020 0.000 2.925 61 F HA -0.279 4.248 4.527 -0.000 0.000 0.239 61 F C -0.360 175.457 175.800 0.028 0.000 1.009 61 F CA 0.395 58.407 58.000 0.021 0.000 0.847 61 F CB -0.335 38.676 39.000 0.019 0.000 0.719 61 F HN 0.398 nan 8.300 nan 0.000 0.826 62 D N 1.423 121.947 120.400 0.207 0.000 2.861 62 D HA 0.213 4.853 4.640 -0.000 0.000 0.357 62 D C 1.030 177.378 176.300 0.080 0.000 1.250 62 D CA -0.059 53.989 54.000 0.080 0.000 0.802 62 D CB -0.083 40.752 40.800 0.059 0.000 1.141 62 D HN 0.435 nan 8.370 nan 0.000 0.489 63 I N -2.351 118.288 120.570 0.114 0.000 2.480 63 I HA 0.245 4.415 4.170 -0.000 0.000 0.251 63 I C 1.242 177.388 176.117 0.049 0.000 1.124 63 I CA -0.172 61.184 61.300 0.093 0.000 1.444 63 I CB -0.059 38.022 38.000 0.135 0.000 1.098 63 I HN -0.110 nan 8.210 nan 0.000 0.428 64 R N 2.848 123.363 120.500 0.025 0.000 2.446 64 R HA -0.069 4.271 4.340 -0.000 0.000 0.314 64 R C 1.228 177.528 176.300 0.000 0.000 1.003 64 R CA 0.315 56.417 56.100 0.003 0.000 1.018 64 R CB 0.467 30.751 30.300 -0.026 0.000 0.945 64 R HN 0.509 nan 8.270 nan 0.000 0.419 65 E N 3.278 123.480 120.200 0.004 0.000 1.993 65 E HA -0.087 4.263 4.350 -0.000 0.000 0.198 65 E C 0.245 176.841 176.600 -0.006 0.000 0.999 65 E CA 1.240 57.640 56.400 0.001 0.000 0.850 65 E CB -0.234 29.468 29.700 0.002 0.000 0.796 65 E HN 0.742 nan 8.360 nan 0.000 0.482 66 G N 1.555 110.351 108.800 -0.007 0.000 2.394 66 G HA2 0.296 4.256 3.960 -0.000 0.000 0.298 66 G HA3 0.296 4.256 3.960 -0.000 0.000 0.298 66 G C -1.128 173.764 174.900 -0.014 0.000 1.087 66 G CA 0.151 45.244 45.100 -0.011 0.000 1.035 66 G HN 0.474 nan 8.290 nan 0.000 0.420 67 D N 1.719 122.109 120.400 -0.017 0.000 2.722 67 D HA 0.189 4.829 4.640 -0.000 0.000 0.231 67 D C -3.352 172.934 176.300 -0.023 0.000 1.218 67 D CA -1.620 52.367 54.000 -0.021 0.000 0.753 67 D CB 0.868 41.651 40.800 -0.029 0.000 1.471 67 D HN 0.084 nan 8.370 nan 0.000 0.455 68 P HA 0.232 nan 4.420 nan 0.000 0.262 68 P C 0.182 177.463 177.300 -0.033 0.000 1.182 68 P CA 0.230 63.316 63.100 -0.023 0.000 0.761 68 P CB 0.639 32.328 31.700 -0.018 0.000 0.795 69 I N 1.066 121.611 120.570 -0.041 0.000 5.010 69 I HA 0.264 4.434 4.170 -0.000 0.000 0.329 69 I C 0.997 177.065 176.117 -0.082 0.000 1.229 69 I CA 0.198 61.456 61.300 -0.069 0.000 1.399 69 I CB 0.874 38.846 38.000 -0.046 0.000 1.459 69 I HN 0.455 nan 8.210 nan 0.000 0.500 70 G N 0.830 109.610 108.800 -0.034 0.000 2.721 70 G HA2 0.817 4.777 3.960 -0.000 0.000 0.296 70 G HA3 0.817 4.777 3.960 -0.000 0.000 0.296 70 G C -1.947 172.958 174.900 0.009 0.000 1.383 70 G CA -0.028 45.059 45.100 -0.022 0.000 0.788 70 G HN 0.154 nan 8.290 nan 0.000 0.500 71 A N -0.442 122.392 122.820 0.024 0.000 2.572 71 A HA 0.913 5.233 4.320 -0.000 0.000 0.295 71 A C -0.730 176.898 177.584 0.073 0.000 1.072 71 A CA -0.381 51.671 52.037 0.025 0.000 0.691 71 A CB 2.038 21.023 19.000 -0.025 0.000 1.291 71 A HN 1.341 nan 8.150 nan 0.000 0.404 72 K N -0.454 119.970 120.400 0.039 0.000 2.522 72 K HA 0.849 5.169 4.320 -0.000 0.000 0.275 72 K C -1.814 174.762 176.600 -0.040 0.000 1.006 72 K CA -0.848 55.456 56.287 0.027 0.000 0.890 72 K CB 2.183 34.695 32.500 0.019 0.000 1.475 72 K HN 0.610 nan 8.250 nan 0.000 0.441 73 V N 1.037 120.903 119.914 -0.080 0.000 2.668 73 V HA 0.358 4.478 4.120 -0.000 0.000 0.304 73 V C -0.944 175.064 176.094 -0.142 0.000 1.071 73 V CA -0.725 61.508 62.300 -0.112 0.000 0.894 73 V CB 1.912 33.648 31.823 -0.146 0.000 1.008 73 V HN 0.968 nan 8.190 nan 0.000 0.425 74 T N 3.414 117.900 114.554 -0.113 0.000 2.753 74 T HA 0.761 5.111 4.350 -0.000 0.000 0.297 74 T C -0.560 174.075 174.700 -0.108 0.000 0.981 74 T CA -0.459 61.575 62.100 -0.110 0.000 0.956 74 T CB 0.559 69.381 68.868 -0.075 0.000 0.936 74 T HN 0.372 nan 8.240 nan 0.000 0.463 75 L N 3.679 124.821 121.223 -0.135 0.000 2.307 75 L HA 0.650 4.990 4.340 -0.000 0.000 0.282 75 L C 0.682 177.520 176.870 -0.053 0.000 1.051 75 L CA -0.918 53.858 54.840 -0.106 0.000 0.804 75 L CB 1.306 43.268 42.059 -0.161 0.000 1.197 75 L HN 0.550 nan 8.230 nan 0.000 0.431 76 R N 2.088 122.573 120.500 -0.025 0.000 2.673 76 R HA 0.405 4.745 4.340 -0.000 0.000 0.281 76 R C -0.871 175.437 176.300 0.013 0.000 0.991 76 R CA -0.764 55.335 56.100 -0.002 0.000 0.896 76 R CB 2.077 32.376 30.300 -0.002 0.000 1.201 76 R HN 0.746 nan 8.270 nan 0.000 0.457 77 D N 0.983 121.399 120.400 0.027 0.000 3.935 77 D HA -0.264 4.376 4.640 -0.000 0.000 0.149 77 D C 0.788 177.113 176.300 0.042 0.000 0.932 77 D CA 1.556 55.577 54.000 0.034 0.000 1.083 77 D CB -0.228 40.587 40.800 0.025 0.000 0.549 77 D HN 0.711 nan 8.370 nan 0.000 0.577 78 E N 0.097 120.318 120.200 0.036 0.000 2.077 78 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 78 E C 2.179 178.809 176.600 0.049 0.000 0.989 78 E CA 1.277 57.700 56.400 0.039 0.000 0.800 78 E CB -0.155 29.562 29.700 0.029 0.000 0.746 78 E HN 0.344 nan 8.360 nan 0.000 0.452 79 M N 0.214 119.838 119.600 0.040 0.000 2.260 79 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 79 M C 2.289 178.632 176.300 0.073 0.000 1.066 79 M CA 1.174 56.500 55.300 0.044 0.000 1.082 79 M CB -0.903 31.703 32.600 0.010 0.000 1.388 79 M HN 0.115 nan 8.290 nan 0.000 0.419 80 A N 0.017 122.877 122.820 0.067 0.000 1.878 80 A HA -0.078 4.242 4.320 -0.000 0.000 0.213 80 A C 2.094 179.783 177.584 0.175 0.000 1.192 80 A CA 1.001 53.099 52.037 0.100 0.000 0.619 80 A CB -0.453 18.585 19.000 0.064 0.000 0.837 80 A HN 0.487 nan 8.150 nan 0.000 0.446 81 E N 0.149 120.421 120.200 0.121 0.000 2.031 81 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 81 E C 1.802 178.449 176.600 0.079 0.000 0.994 81 E CA 1.356 57.813 56.400 0.096 0.000 0.800 81 E CB -0.235 29.499 29.700 0.057 0.000 0.752 81 E HN 0.679 nan 8.360 nan 0.000 0.447 82 E N -0.254 119.993 120.200 0.078 0.000 2.401 82 E HA -0.173 4.177 4.350 -0.000 0.000 0.199 82 E C 1.520 178.180 176.600 0.100 0.000 1.023 82 E CA 0.505 56.941 56.400 0.060 0.000 0.859 82 E CB -0.036 29.698 29.700 0.056 0.000 0.780 82 E HN 0.225 nan 8.360 nan 0.000 0.523 83 F N 0.380 120.336 119.950 0.010 0.000 2.243 83 F HA 0.072 4.599 4.527 -0.000 0.000 0.287 83 F C 1.765 177.591 175.800 0.044 0.000 1.067 83 F CA 0.508 58.521 58.000 0.021 0.000 1.304 83 F CB -0.035 38.975 39.000 0.018 0.000 1.087 83 F HN -0.144 nan 8.300 nan 0.000 0.513 84 L N 0.429 121.742 121.223 0.150 0.000 2.191 84 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 84 L C 2.373 179.218 176.870 -0.042 0.000 1.103 84 L CA 1.271 56.163 54.840 0.086 0.000 0.769 84 L CB -0.789 41.400 42.059 0.216 0.000 0.908 84 L HN 0.308 nan 8.230 nan 0.000 0.438 85 Q N -0.566 119.190 119.800 -0.072 0.000 2.181 85 Q HA -0.189 4.151 4.340 -0.000 0.000 0.205 85 Q C 1.841 177.765 176.000 -0.127 0.000 0.980 85 Q CA 2.052 57.779 55.803 -0.125 0.000 0.862 85 Q CB -0.062 28.592 28.738 -0.139 0.000 0.905 85 Q HN 0.641 nan 8.270 nan 0.000 0.429 86 T N -4.419 110.036 114.554 -0.165 0.000 3.044 86 T HA 0.461 4.811 4.350 -0.000 0.000 0.260 86 T C 1.390 175.956 174.700 -0.223 0.000 1.019 86 T CA 0.251 62.250 62.100 -0.168 0.000 0.921 86 T CB 0.659 69.434 68.868 -0.154 0.000 1.053 86 T HN 0.166 nan 8.240 nan 0.000 0.533 87 A N 1.598 124.239 122.820 -0.298 0.000 1.901 87 A HA 0.465 4.785 4.320 -0.000 0.000 0.210 87 A C 2.111 179.690 177.584 -0.008 0.000 1.208 87 A CA 0.218 52.113 52.037 -0.236 0.000 0.644 87 A CB -0.655 18.036 19.000 -0.515 0.000 0.863 87 A HN 0.396 nan 8.150 nan 0.000 0.454 88 L N -0.174 121.027 121.223 -0.037 0.000 2.042 88 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 88 L C -0.702 176.049 176.870 -0.198 0.000 1.076 88 L CA 1.472 56.201 54.840 -0.185 0.000 0.749 88 L CB -1.380 40.642 42.059 -0.063 0.000 0.893 88 L HN 0.232 nan 8.230 nan 0.000 0.432 89 P HA -0.129 nan 4.420 nan 0.000 0.231 89 P C 1.311 178.567 177.300 -0.074 0.000 1.158 89 P CA 1.139 64.192 63.100 -0.078 0.000 0.763 89 P CB 0.055 31.724 31.700 -0.052 0.000 0.805 90 L N -2.865 118.311 121.223 -0.078 0.000 2.607 90 L HA 0.306 4.646 4.340 -0.000 0.000 0.228 90 L C 0.979 177.830 176.870 -0.032 0.000 1.123 90 L CA -0.323 54.500 54.840 -0.028 0.000 0.890 90 L CB -0.122 41.952 42.059 0.025 0.000 1.103 90 L HN -0.098 nan 8.230 nan 0.000 0.468 91 A N -0.002 122.729 122.820 -0.148 0.000 2.479 91 A HA 0.626 4.946 4.320 -0.000 0.000 0.296 91 A C -0.770 176.729 177.584 -0.142 0.000 1.121 91 A CA -0.505 51.439 52.037 -0.157 0.000 0.743 91 A CB 1.124 19.904 19.000 -0.367 0.000 1.323 91 A HN 0.175 nan 8.150 nan 0.000 0.415 92 E N 1.638 121.799 120.200 -0.065 0.000 2.267 92 E HA 0.342 4.692 4.350 -0.000 0.000 0.241 92 E C -1.001 175.595 176.600 -0.006 0.000 0.950 92 E CA -0.255 56.124 56.400 -0.035 0.000 0.776 92 E CB 0.730 30.427 29.700 -0.005 0.000 1.207 92 E HN 0.533 nan 8.360 nan 0.000 0.436 93 L N 2.107 123.314 121.223 -0.027 0.000 2.578 93 L HA 0.122 4.462 4.340 -0.000 0.000 0.279 93 L C 0.470 177.405 176.870 0.108 0.000 1.227 93 L CA 0.182 55.053 54.840 0.052 0.000 0.900 93 L CB 0.103 42.175 42.059 0.021 0.000 1.144 93 L HN 0.451 nan 8.230 nan 0.000 0.496 94 A N 2.511 125.441 122.820 0.183 0.000 2.386 94 A HA 0.571 4.891 4.320 -0.000 0.000 0.308 94 A C 0.818 178.571 177.584 0.280 0.000 1.128 94 A CA -0.467 51.671 52.037 0.170 0.000 0.789 94 A CB 1.330 20.406 19.000 0.127 0.000 1.325 94 A HN 0.746 nan 8.150 nan 0.000 0.437 95 T N 0.832 115.479 114.554 0.154 0.000 2.737 95 T HA -0.141 4.209 4.350 -0.000 0.000 0.265 95 T C 2.211 177.039 174.700 0.213 0.000 1.038 95 T CA 2.354 64.523 62.100 0.115 0.000 1.144 95 T CB -0.355 68.524 68.868 0.019 0.000 0.866 95 T HN 0.986 nan 8.240 nan 0.000 0.434 96 S N 1.942 117.741 115.700 0.166 0.000 2.402 96 S HA -0.111 4.359 4.470 -0.000 0.000 0.229 96 S C 1.794 176.507 174.600 0.189 0.000 1.021 96 S CA 0.652 58.942 58.200 0.150 0.000 0.974 96 S CB -0.582 62.678 63.200 0.100 0.000 0.800 96 S HN 0.519 nan 8.310 nan 0.000 0.484 97 Q N 0.269 120.203 119.800 0.223 0.000 2.547 97 Q HA 0.215 4.555 4.340 -0.000 0.000 0.217 97 Q C -0.947 175.116 176.000 0.104 0.000 0.978 97 Q CA 0.242 56.146 55.803 0.168 0.000 0.962 97 Q CB -0.249 28.587 28.738 0.164 0.000 0.990 97 Q HN 0.551 nan 8.270 nan 0.000 0.538 98 F N -0.369 119.659 119.950 0.130 0.000 2.492 98 F HA 0.213 4.740 4.527 -0.000 0.000 0.327 98 F C 0.498 176.362 175.800 0.107 0.000 1.079 98 F CA -1.352 56.734 58.000 0.143 0.000 0.967 98 F CB 1.456 40.508 39.000 0.086 0.000 1.169 98 F HN -0.135 nan 8.300 nan 0.000 0.472 99 D N 0.645 121.194 120.400 0.248 0.000 2.414 99 D HA 0.109 4.749 4.640 -0.000 0.000 0.251 99 D C 0.191 176.589 176.300 0.163 0.000 1.252 99 D CA 0.152 54.247 54.000 0.158 0.000 0.999 99 D CB 0.851 41.717 40.800 0.110 0.000 1.093 99 D HN 0.550 nan 8.370 nan 0.000 0.515 100 D N -1.373 119.090 120.400 0.105 0.000 2.327 100 D HA 0.023 4.663 4.640 -0.000 0.000 0.205 100 D C 1.043 177.387 176.300 0.074 0.000 0.989 100 D CA 0.705 54.755 54.000 0.084 0.000 0.873 100 D CB 0.315 41.152 40.800 0.061 0.000 0.955 100 D HN 0.250 nan 8.370 nan 0.000 0.515 101 T N -1.014 113.583 114.554 0.072 0.000 3.107 101 T HA 0.323 4.673 4.350 -0.000 0.000 0.249 101 T C 1.374 176.109 174.700 0.059 0.000 1.096 101 T CA 0.487 62.617 62.100 0.050 0.000 1.012 101 T CB 0.548 69.436 68.868 0.033 0.000 0.977 101 T HN 0.254 nan 8.240 nan 0.000 0.527 102 G N 1.840 110.713 108.800 0.122 0.000 2.167 102 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.194 102 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.194 102 G C -0.347 174.709 174.900 0.261 0.000 1.027 102 G CA -0.615 44.597 45.100 0.187 0.000 0.717 102 G HN 0.553 nan 8.290 nan 0.000 0.501 103 N N -0.871 117.971 118.700 0.236 0.000 2.531 103 N HA 0.905 5.645 4.740 -0.000 0.000 0.290 103 N C -0.548 175.056 175.510 0.157 0.000 1.257 103 N CA -0.703 52.466 53.050 0.197 0.000 0.863 103 N CB 1.459 39.973 38.487 0.045 0.000 1.320 103 N HN 0.601 nan 8.380 nan 0.000 0.538 104 F N -2.298 117.498 119.950 -0.257 0.000 2.672 104 F HA 0.585 5.112 4.527 -0.000 0.000 0.311 104 F C -1.295 174.394 175.800 -0.186 0.000 1.113 104 F CA -0.918 56.812 58.000 -0.451 0.000 0.996 104 F CB 1.478 39.759 39.000 -1.198 0.000 1.286 104 F HN 0.295 nan 8.300 nan 0.000 0.441 105 S N 3.641 119.220 115.700 -0.202 0.000 2.561 105 S HA 0.826 5.296 4.470 -0.000 0.000 0.303 105 S C -1.085 173.510 174.600 -0.009 0.000 1.110 105 S CA -0.538 57.521 58.200 -0.235 0.000 1.034 105 S CB 0.728 63.823 63.200 -0.175 0.000 1.010 105 S HN 0.832 nan 8.310 nan 0.000 0.482 106 F N 2.369 122.261 119.950 -0.097 0.000 2.679 106 F HA 0.990 5.517 4.527 -0.000 0.000 0.341 106 F C 0.373 176.176 175.800 0.005 0.000 1.095 106 F CA -0.184 57.817 58.000 0.001 0.000 1.004 106 F CB 0.581 39.626 39.000 0.075 0.000 1.388 106 F HN 1.000 nan 8.300 nan 0.000 0.505 129 D N 4.192 124.528 120.400 -0.107 0.000 2.181 129 D HA 0.585 5.225 4.640 -0.000 0.000 0.248 129 D C -0.759 175.420 176.300 -0.202 0.000 1.020 129 D CA -0.240 53.689 54.000 -0.117 0.000 0.891 129 D CB 3.075 43.869 40.800 -0.009 0.000 1.187 129 D HN 0.218 nan 8.370 nan 0.000 0.443 130 V N 2.012 121.676 119.914 -0.415 0.000 2.462 130 V HA 0.207 4.327 4.120 -0.000 0.000 0.288 130 V C -0.120 175.582 176.094 -0.654 0.000 1.020 130 V CA -0.525 61.445 62.300 -0.550 0.000 0.857 130 V CB 1.767 33.118 31.823 -0.788 0.000 1.013 130 V HN 0.509 nan 8.190 nan 0.000 0.431 131 T N 4.193 118.495 114.554 -0.421 0.000 2.867 131 T HA 0.645 4.995 4.350 -0.000 0.000 0.282 131 T C -0.301 174.166 174.700 -0.387 0.000 1.000 131 T CA -0.456 61.396 62.100 -0.414 0.000 1.042 131 T CB 1.928 70.635 68.868 -0.270 0.000 0.973 131 T HN 0.304 nan 8.240 nan 0.000 0.465 132 V N 3.681 123.290 119.914 -0.508 0.000 2.376 132 V HA 0.367 4.487 4.120 -0.000 0.000 0.287 132 V C 0.107 176.113 176.094 -0.147 0.000 1.015 132 V CA -1.007 61.108 62.300 -0.309 0.000 0.834 132 V CB 1.289 32.913 31.823 -0.332 0.000 1.001 132 V HN 0.872 nan 8.190 nan 0.000 0.428 133 N N 5.232 123.883 118.700 -0.081 0.000 2.420 133 N HA 0.526 5.266 4.740 -0.000 0.000 0.249 133 N C -1.060 174.421 175.510 -0.048 0.000 1.033 133 N CA -0.483 52.528 53.050 -0.065 0.000 0.944 133 N CB 0.737 39.173 38.487 -0.085 0.000 1.113 133 N HN 0.579 nan 8.380 nan 0.000 0.502 134 L N 3.359 124.565 121.223 -0.028 0.000 2.325 134 L HA 0.716 5.056 4.340 -0.000 0.000 0.278 134 L C -0.174 176.581 176.870 -0.192 0.000 1.023 134 L CA -0.717 54.084 54.840 -0.066 0.000 0.811 134 L CB 1.768 43.854 42.059 0.045 0.000 1.249 134 L HN 0.263 nan 8.230 nan 0.000 0.431 135 V N 2.266 122.024 119.914 -0.261 0.000 3.258 135 V HA 0.482 4.602 4.120 -0.000 0.000 0.298 135 V C -1.162 174.777 176.094 -0.258 0.000 1.489 135 V CA -0.741 61.370 62.300 -0.316 0.000 1.062 135 V CB 2.907 34.377 31.823 -0.588 0.000 1.116 135 V HN 0.780 nan 8.190 nan 0.000 0.464 136 R N 2.126 122.496 120.500 -0.217 0.000 2.549 136 R HA 0.412 4.752 4.340 -0.000 0.000 0.267 136 R C -2.001 174.282 176.300 -0.029 0.000 1.045 136 R CA -1.409 54.582 56.100 -0.182 0.000 1.115 136 R CB 0.193 30.271 30.300 -0.369 0.000 1.121 136 R HN 0.464 nan 8.270 nan 0.000 0.543 137 P HA -0.210 nan 4.420 nan 0.000 0.219 137 P C 0.813 178.187 177.300 0.124 0.000 1.158 137 P CA 1.619 64.755 63.100 0.060 0.000 0.895 137 P CB -0.024 31.703 31.700 0.045 0.000 0.792 138 G N -2.422 106.505 108.800 0.211 0.000 3.530 138 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.269 138 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.269 138 G C 0.585 175.606 174.900 0.202 0.000 1.314 138 G CA -0.243 44.957 45.100 0.166 0.000 1.441 138 G HN 0.165 nan 8.290 nan 0.000 0.595 139 Y N 0.872 121.208 120.300 0.060 0.000 2.439 139 Y HA -0.024 4.526 4.550 -0.000 0.000 0.292 139 Y C 2.575 178.489 175.900 0.022 0.000 1.130 139 Y CA 0.742 58.867 58.100 0.042 0.000 1.254 139 Y CB 0.030 38.501 38.460 0.019 0.000 1.000 139 Y HN 0.352 nan 8.280 nan 0.000 0.554 140 R N -0.397 120.109 120.500 0.011 0.000 2.170 140 R HA -0.144 4.196 4.340 -0.000 0.000 0.242 140 R C 1.723 177.952 176.300 -0.118 0.000 1.145 140 R CA 1.538 57.597 56.100 -0.068 0.000 0.984 140 R CB -0.446 29.848 30.300 -0.010 0.000 0.869 140 R HN 0.288 nan 8.270 nan 0.000 0.455 141 V N 0.690 120.548 119.914 -0.093 0.000 2.568 141 V HA -0.220 3.900 4.120 -0.000 0.000 0.253 141 V C 2.131 178.146 176.094 -0.133 0.000 1.072 141 V CA 1.963 64.210 62.300 -0.087 0.000 1.084 141 V CB -0.402 31.389 31.823 -0.054 0.000 0.676 141 V HN 0.561 nan 8.190 nan 0.000 0.469 142 A N -1.794 120.880 122.820 -0.242 0.000 2.303 142 A HA 0.150 4.470 4.320 -0.000 0.000 0.217 142 A C 1.959 179.372 177.584 -0.286 0.000 1.205 142 A CA 0.141 52.017 52.037 -0.269 0.000 0.875 142 A CB 0.073 18.870 19.000 -0.339 0.000 0.910 142 A HN 0.319 nan 8.150 nan 0.000 0.501 143 K N 0.383 120.609 120.400 -0.290 0.000 2.360 143 K HA 0.096 4.416 4.320 -0.000 0.000 0.196 143 K C 0.700 177.233 176.600 -0.111 0.000 1.049 143 K CA 0.083 56.249 56.287 -0.200 0.000 1.049 143 K CB 0.331 32.709 32.500 -0.203 0.000 0.881 143 K HN 0.757 nan 8.250 nan 0.000 0.542 144 R N 0.766 121.208 120.500 -0.098 0.000 2.577 144 R HA 0.193 4.533 4.340 -0.000 0.000 0.269 144 R C -0.021 176.247 176.300 -0.053 0.000 1.084 144 R CA -0.330 55.732 56.100 -0.062 0.000 1.163 144 R CB 0.474 30.742 30.300 -0.053 0.000 1.100 144 R HN -0.291 nan 8.270 nan 0.000 0.547 145 D N 0.562 120.938 120.400 -0.039 0.000 2.106 145 D HA -0.040 4.600 4.640 -0.000 0.000 0.203 145 D C -0.131 176.150 176.300 -0.031 0.000 0.977 145 D CA 1.341 55.321 54.000 -0.033 0.000 0.844 145 D CB 0.042 40.827 40.800 -0.026 0.000 1.002 145 D HN 0.421 nan 8.370 nan 0.000 0.461 146 K N 0.726 121.109 120.400 -0.028 0.000 2.350 146 K HA 0.453 4.773 4.320 -0.000 0.000 0.279 146 K C 0.469 177.053 176.600 -0.028 0.000 1.027 146 K CA 0.152 56.424 56.287 -0.025 0.000 0.969 146 K CB 0.984 33.472 32.500 -0.021 0.000 0.954 146 K HN 0.054 nan 8.250 nan 0.000 0.474 147 A N 1.593 124.397 122.820 -0.025 0.000 2.715 147 A HA -0.216 4.104 4.320 -0.000 0.000 0.301 147 A C 0.588 178.153 177.584 -0.033 0.000 1.515 147 A CA 0.980 53.002 52.037 -0.026 0.000 0.816 147 A CB -2.400 16.586 19.000 -0.023 0.000 1.004 147 A HN 0.841 nan 8.150 nan 0.000 0.483 148 S N -1.424 114.253 115.700 -0.039 0.000 2.576 148 S HA 0.610 5.080 4.470 -0.000 0.000 0.272 148 S C 0.103 174.676 174.600 -0.045 0.000 1.352 148 S CA 0.510 58.680 58.200 -0.051 0.000 1.021 148 S CB 1.217 64.382 63.200 -0.058 0.000 0.887 148 S HN 1.173 nan 8.310 nan 0.000 0.542 149 R N -0.118 120.350 120.500 -0.053 0.000 2.663 149 R HA 0.512 4.851 4.340 -0.000 0.000 0.267 149 R C -1.107 175.168 176.300 -0.042 0.000 1.038 149 R CA -0.224 55.853 56.100 -0.039 0.000 0.886 149 R CB 2.079 32.359 30.300 -0.032 0.000 1.249 149 R HN 0.804 nan 8.270 nan 0.000 0.463 150 S N 3.149 118.836 115.700 -0.021 0.000 2.537 150 S HA 0.394 4.864 4.470 -0.000 0.000 0.275 150 S C 0.145 174.758 174.600 0.022 0.000 1.272 150 S CA -0.635 57.562 58.200 -0.005 0.000 1.050 150 S CB 0.275 63.480 63.200 0.008 0.000 0.961 150 S HN 0.415 nan 8.310 nan 0.000 0.496 151 I N 6.483 127.088 120.570 0.057 0.000 2.662 151 I HA 0.146 4.316 4.170 -0.000 0.000 0.285 151 I C -1.854 174.327 176.117 0.107 0.000 1.161 151 I CA -2.009 59.360 61.300 0.115 0.000 1.415 151 I CB -0.516 37.618 38.000 0.223 0.000 1.385 151 I HN 0.465 nan 8.210 nan 0.000 0.552 152 P HA 0.020 nan 4.420 nan 0.000 0.267 152 P C 1.200 178.562 177.300 0.103 0.000 1.200 152 P CA 0.089 63.238 63.100 0.082 0.000 0.772 152 P CB 0.406 32.146 31.700 0.067 0.000 0.855 153 T N 0.114 114.712 114.554 0.075 0.000 2.737 153 T HA -0.234 4.116 4.350 -0.000 0.000 0.269 153 T C 1.306 176.050 174.700 0.073 0.000 1.040 153 T CA 1.396 63.536 62.100 0.067 0.000 1.142 153 T CB -0.568 68.329 68.868 0.049 0.000 0.861 153 T HN 0.227 nan 8.240 nan 0.000 0.456 154 K N 0.609 121.059 120.400 0.084 0.000 2.097 154 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 154 K C 2.162 178.836 176.600 0.123 0.000 1.049 154 K CA 1.471 57.812 56.287 0.090 0.000 0.933 154 K CB -0.656 31.899 32.500 0.091 0.000 0.717 154 K HN 0.541 nan 8.250 nan 0.000 0.442 155 H N 0.313 119.405 119.070 0.038 0.000 2.539 155 H HA 0.190 4.746 4.556 -0.000 0.000 0.267 155 H C -0.282 175.070 175.328 0.040 0.000 0.982 155 H CA -0.039 56.033 56.048 0.040 0.000 1.146 155 H CB 0.304 30.094 29.762 0.045 0.000 1.382 155 H HN -0.108 nan 8.280 nan 0.000 0.577 156 R N 0.659 121.187 120.500 0.047 0.000 2.490 156 R HA 0.129 4.469 4.340 -0.000 0.000 0.278 156 R C -0.451 175.825 176.300 -0.040 0.000 1.069 156 R CA -0.900 55.207 56.100 0.011 0.000 1.080 156 R CB 1.056 31.385 30.300 0.047 0.000 1.030 156 R HN 0.161 nan 8.270 nan 0.000 0.491 157 L N 2.347 123.534 121.223 -0.061 0.000 2.452 157 L HA 0.140 4.480 4.340 -0.000 0.000 0.267 157 L C -0.385 176.481 176.870 -0.007 0.000 1.188 157 L CA 0.324 55.130 54.840 -0.057 0.000 0.821 157 L CB 0.512 42.526 42.059 -0.075 0.000 1.102 157 L HN 0.534 nan 8.230 nan 0.000 0.470 158 N N 3.610 122.311 118.700 0.001 0.000 2.404 158 N HA 0.515 5.255 4.740 -0.000 0.000 0.297 158 N C -2.181 173.345 175.510 0.027 0.000 1.163 158 N CA -1.247 51.813 53.050 0.017 0.000 0.864 158 N CB 0.933 39.423 38.487 0.005 0.000 1.247 158 N HN 0.326 nan 8.380 nan 0.000 0.510 159 P HA -0.180 nan 4.420 nan 0.000 0.215 159 P C 0.713 177.940 177.300 -0.122 0.000 1.157 159 P CA 1.603 64.708 63.100 0.010 0.000 0.868 159 P CB 0.136 31.847 31.700 0.019 0.000 0.788 160 A N 0.058 122.824 122.820 -0.091 0.000 1.865 160 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 160 A C 2.111 179.647 177.584 -0.080 0.000 1.191 160 A CA 2.156 54.129 52.037 -0.106 0.000 0.623 160 A CB -1.606 17.357 19.000 -0.060 0.000 0.826 160 A HN 0.125 nan 8.150 nan 0.000 0.444 161 D N -0.166 120.214 120.400 -0.033 0.000 2.221 161 D HA -0.085 4.555 4.640 -0.000 0.000 0.204 161 D C 2.138 178.455 176.300 0.028 0.000 0.982 161 D CA 1.361 55.360 54.000 -0.002 0.000 0.857 161 D CB -0.128 40.669 40.800 -0.004 0.000 0.934 161 D HN 0.475 nan 8.370 nan 0.000 0.475 162 A N 0.679 123.510 122.820 0.018 0.000 1.874 162 A HA -0.070 4.250 4.320 -0.000 0.000 0.214 162 A C 2.561 180.167 177.584 0.037 0.000 1.189 162 A CA 0.664 52.763 52.037 0.102 0.000 0.615 162 A CB -0.679 18.441 19.000 0.200 0.000 0.830 162 A HN 0.092 nan 8.150 nan 0.000 0.443 163 V N 0.312 120.083 119.914 -0.238 0.000 2.282 163 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 163 V C 3.065 179.069 176.094 -0.150 0.000 1.057 163 V CA 2.153 64.222 62.300 -0.383 0.000 1.032 163 V CB -1.407 30.115 31.823 -0.503 0.000 0.645 163 V HN 0.620 nan 8.190 nan 0.000 0.447 164 A N -0.181 122.594 122.820 -0.074 0.000 1.851 164 A HA -0.279 4.041 4.320 -0.000 0.000 0.216 164 A C 2.131 179.732 177.584 0.029 0.000 1.195 164 A CA 2.264 54.288 52.037 -0.021 0.000 0.622 164 A CB -0.870 18.135 19.000 0.008 0.000 0.831 164 A HN 0.542 nan 8.150 nan 0.000 0.444 165 F N 0.781 120.712 119.950 -0.032 0.000 2.065 165 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 165 F C 1.992 177.801 175.800 0.014 0.000 1.112 165 F CA 2.119 60.120 58.000 0.001 0.000 1.212 165 F CB -0.295 38.715 39.000 0.017 0.000 0.975 165 F HN 0.212 nan 8.300 nan 0.000 0.476 166 I N 0.167 120.694 120.570 -0.072 0.000 2.202 166 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 166 I C 2.501 178.520 176.117 -0.163 0.000 1.091 166 I CA 1.731 62.934 61.300 -0.162 0.000 1.368 166 I CB -0.799 37.201 38.000 -0.000 0.000 1.058 166 I HN 0.264 nan 8.210 nan 0.000 0.410 167 E N 0.744 120.872 120.200 -0.120 0.000 2.160 167 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 167 E C 1.865 178.399 176.600 -0.110 0.000 0.991 167 E CA 1.280 57.617 56.400 -0.106 0.000 0.810 167 E CB -0.004 29.634 29.700 -0.105 0.000 0.742 167 E HN 0.262 nan 8.360 nan 0.000 0.466 168 S N -0.190 115.429 115.700 -0.136 0.000 2.851 168 S HA 0.006 4.476 4.470 -0.000 0.000 0.227 168 S C -0.535 173.975 174.600 -0.150 0.000 0.958 168 S CA 0.389 58.509 58.200 -0.132 0.000 0.990 168 S CB -0.156 62.976 63.200 -0.113 0.000 0.790 168 S HN 0.169 nan 8.310 nan 0.000 0.509 169 T N 1.869 116.354 114.554 -0.114 0.000 3.233 169 T HA 0.260 4.610 4.350 -0.000 0.000 0.324 169 T C -1.459 173.388 174.700 0.244 0.000 0.992 169 T CA -0.502 61.625 62.100 0.046 0.000 1.414 169 T CB -0.068 68.731 68.868 -0.115 0.000 0.935 169 T HN 0.248 nan 8.240 nan 0.000 0.544 170 Y N 1.216 121.457 120.300 -0.098 0.000 3.178 170 Y HA -0.190 4.360 4.550 -0.000 0.000 0.200 170 Y C 0.472 176.327 175.900 -0.076 0.000 1.427 170 Y CA 0.790 58.845 58.100 -0.075 0.000 1.250 170 Y CB -2.221 36.201 38.460 -0.062 0.000 1.421 170 Y HN 0.969 nan 8.280 nan 0.000 0.506 171 D N -3.630 116.775 120.400 0.008 0.000 3.250 171 D HA 0.669 5.309 4.640 -0.000 0.000 0.360 171 D C -1.364 174.906 176.300 -0.050 0.000 1.486 171 D CA -0.648 53.339 54.000 -0.022 0.000 0.835 171 D CB 0.869 41.652 40.800 -0.027 0.000 1.444 171 D HN 0.004 nan 8.370 nan 0.000 0.513 172 V N -0.127 119.755 119.914 -0.053 0.000 3.078 172 V HA 0.535 4.655 4.120 -0.000 0.000 0.311 172 V C 0.362 176.420 176.094 -0.059 0.000 1.138 172 V CA -0.616 61.650 62.300 -0.057 0.000 1.007 172 V CB 1.471 33.266 31.823 -0.047 0.000 1.045 172 V HN 0.856 nan 8.190 nan 0.000 0.432 173 E N 1.326 121.485 120.200 -0.067 0.000 4.019 173 E HA 0.511 4.861 4.350 -0.000 0.000 0.547 173 E C 0.009 176.582 176.600 -0.044 0.000 0.480 173 E CA -0.394 55.960 56.400 -0.077 0.000 3.361 173 E CB 0.034 29.667 29.700 -0.111 0.000 2.299 173 E HN 0.327 nan 8.360 nan 0.000 0.456 174 V N 0.000 119.884 119.914 -0.050 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 174 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556