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 1s72_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRLPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 E N 1.114 121.274 120.200 -0.067 0.000 2.373 2 E HA 0.484 4.834 4.350 -0.000 0.000 0.267 2 E C -0.337 176.226 176.600 -0.061 0.000 1.032 2 E CA -0.217 56.143 56.400 -0.066 0.000 0.889 2 E CB 1.335 30.980 29.700 -0.093 0.000 0.984 2 E HN 0.572 nan 8.360 nan 0.000 0.425 3 A N 3.977 126.774 122.820 -0.039 0.000 2.565 3 A HA -0.073 4.247 4.320 -0.000 0.000 0.237 3 A C 1.035 178.596 177.584 -0.039 0.000 1.053 3 A CA 0.185 52.206 52.037 -0.027 0.000 0.755 3 A CB 0.173 19.163 19.000 -0.017 0.000 0.980 3 A HN 0.825 nan 8.150 nan 0.000 0.506 4 L N 2.401 123.607 121.223 -0.028 0.000 2.156 4 L HA 0.043 4.383 4.340 -0.000 0.000 0.208 4 L C 1.868 178.729 176.870 -0.015 0.000 1.095 4 L CA 1.264 56.087 54.840 -0.028 0.000 0.770 4 L CB -0.334 41.720 42.059 -0.007 0.000 0.914 4 L HN 1.236 nan 8.230 nan 0.000 0.439 5 G N 0.064 108.860 108.800 -0.007 0.000 2.171 5 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.238 5 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.238 5 G C 0.009 174.914 174.900 0.009 0.000 1.039 5 G CA 0.149 45.249 45.100 -0.001 0.000 0.759 5 G HN 0.736 nan 8.290 nan 0.000 0.501 6 A N -1.004 121.824 122.820 0.013 0.000 2.583 6 A HA 0.623 4.943 4.320 -0.000 0.000 0.298 6 A C -0.978 176.621 177.584 0.024 0.000 1.055 6 A CA -0.186 51.864 52.037 0.022 0.000 0.714 6 A CB 0.726 19.746 19.000 0.033 0.000 1.277 6 A HN 0.289 nan 8.150 nan 0.000 0.406 7 D N 0.549 120.964 120.400 0.025 0.000 2.264 7 D HA 0.517 5.157 4.640 -0.000 0.000 0.250 7 D C -0.351 175.968 176.300 0.032 0.000 1.113 7 D CA 0.423 54.439 54.000 0.026 0.000 0.871 7 D CB 1.492 42.305 40.800 0.022 0.000 1.167 7 D HN 0.333 nan 8.370 nan 0.000 0.447 8 V N 2.313 122.246 119.914 0.032 0.000 2.628 8 V HA 0.420 4.540 4.120 -0.000 0.000 0.306 8 V C 0.150 176.261 176.094 0.028 0.000 1.045 8 V CA -0.762 61.558 62.300 0.034 0.000 0.905 8 V CB 2.125 33.968 31.823 0.033 0.000 0.997 8 V HN 0.521 nan 8.190 nan 0.000 0.436 9 T N 3.900 118.470 114.554 0.027 0.000 2.853 9 T HA 0.304 4.654 4.350 -0.000 0.000 0.317 9 T C -0.121 174.586 174.700 0.012 0.000 1.059 9 T CA -0.343 61.769 62.100 0.021 0.000 0.954 9 T CB 0.626 69.508 68.868 0.022 0.000 0.994 9 T HN 0.680 nan 8.240 nan 0.000 0.479 10 Q N 1.519 121.318 119.800 -0.001 0.000 2.269 10 Q HA 0.295 4.635 4.340 -0.000 0.000 0.300 10 Q C 1.322 177.312 176.000 -0.017 0.000 1.070 10 Q CA 0.447 56.237 55.803 -0.022 0.000 0.957 10 Q CB 0.294 28.997 28.738 -0.058 0.000 1.131 10 Q HN 0.831 nan 8.270 nan 0.000 0.377 11 G N 2.577 111.367 108.800 -0.016 0.000 3.192 11 G HA2 0.312 4.272 3.960 -0.000 0.000 0.239 11 G HA3 0.312 4.272 3.960 -0.000 0.000 0.239 11 G C -0.190 174.698 174.900 -0.019 0.000 1.084 11 G CA -0.144 44.951 45.100 -0.008 0.000 0.784 11 G HN 0.392 nan 8.290 nan 0.000 0.540 12 L N -0.163 121.038 121.223 -0.037 0.000 2.301 12 L HA 0.698 5.038 4.340 -0.000 0.000 0.264 12 L C -0.436 176.399 176.870 -0.059 0.000 1.016 12 L CA -0.965 53.849 54.840 -0.043 0.000 0.821 12 L CB 2.291 44.321 42.059 -0.048 0.000 1.346 12 L HN -0.013 nan 8.230 nan 0.000 0.429 13 E N 0.034 120.204 120.200 -0.049 0.000 2.433 13 E HA 0.289 4.639 4.350 -0.000 0.000 0.273 13 E C -1.403 175.171 176.600 -0.044 0.000 0.950 13 E CA -1.118 55.251 56.400 -0.053 0.000 0.796 13 E CB 2.763 32.445 29.700 -0.031 0.000 1.330 13 E HN 0.336 nan 8.360 nan 0.000 0.455 14 K N 0.186 120.564 120.400 -0.037 0.000 2.447 14 K HA 0.118 4.438 4.320 -0.000 0.000 0.281 14 K C 0.620 177.212 176.600 -0.014 0.000 1.031 14 K CA 1.375 57.650 56.287 -0.021 0.000 1.019 14 K CB -0.067 32.431 32.500 -0.004 0.000 0.918 14 K HN 0.743 nan 8.250 nan 0.000 0.476 15 G N 2.235 111.027 108.800 -0.013 0.000 2.213 15 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.226 15 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.226 15 G C -0.079 174.813 174.900 -0.013 0.000 0.992 15 G CA 0.110 45.204 45.100 -0.010 0.000 0.632 15 G HN 0.637 nan 8.290 nan 0.000 0.511 16 S N 0.708 116.398 115.700 -0.018 0.000 2.572 16 S HA 0.547 5.017 4.470 -0.000 0.000 0.279 16 S C 0.465 175.055 174.600 -0.018 0.000 1.341 16 S CA 0.024 58.213 58.200 -0.018 0.000 1.043 16 S CB 0.945 64.131 63.200 -0.023 0.000 0.887 16 S HN 0.440 nan 8.310 nan 0.000 0.516 17 L N 4.173 125.386 121.223 -0.015 0.000 2.282 17 L HA 0.632 4.972 4.340 -0.000 0.000 0.288 17 L C -0.006 176.854 176.870 -0.018 0.000 1.033 17 L CA -0.462 54.368 54.840 -0.015 0.000 0.807 17 L CB 0.590 42.643 42.059 -0.011 0.000 1.209 17 L HN 0.622 nan 8.230 nan 0.000 0.423 18 I N -1.226 119.331 120.570 -0.022 0.000 3.042 18 I HA 0.560 4.730 4.170 -0.000 0.000 0.310 18 I C -0.194 175.907 176.117 -0.027 0.000 1.117 18 I CA -0.682 60.603 61.300 -0.026 0.000 1.003 18 I CB 2.306 40.284 38.000 -0.036 0.000 1.228 18 I HN 0.273 nan 8.210 nan 0.000 0.443 19 T N 2.173 116.710 114.554 -0.027 0.000 2.907 19 T HA 0.106 4.456 4.350 -0.000 0.000 0.298 19 T C -0.317 174.362 174.700 -0.035 0.000 1.017 19 T CA -0.086 61.998 62.100 -0.026 0.000 1.118 19 T CB 0.602 69.457 68.868 -0.021 0.000 0.948 19 T HN 0.646 nan 8.240 nan 0.000 0.531 20 C N 4.391 123.673 119.300 -0.031 0.000 2.200 20 C HA 0.606 5.066 4.460 -0.000 0.000 0.328 20 C C 1.235 176.205 174.990 -0.034 0.000 1.148 20 C CA -0.952 58.044 59.018 -0.037 0.000 1.624 20 C CB -2.061 25.659 27.740 -0.032 0.000 2.167 20 C HN 0.960 nan 8.230 nan 0.000 0.484 21 A N 5.154 127.949 122.820 -0.041 0.000 3.029 21 A HA 0.433 4.753 4.320 -0.000 0.000 0.251 21 A C 0.176 177.741 177.584 -0.031 0.000 1.749 21 A CA 0.141 52.158 52.037 -0.034 0.000 1.386 21 A CB -0.635 18.340 19.000 -0.042 0.000 1.043 21 A HN 0.996 nan 8.150 nan 0.000 0.638 22 D N -1.691 118.692 120.400 -0.027 0.000 2.768 22 D HA 0.143 4.783 4.640 -0.000 0.000 0.327 22 D C -0.412 175.877 176.300 -0.019 0.000 1.302 22 D CA -0.497 53.489 54.000 -0.024 0.000 0.897 22 D CB 0.068 40.849 40.800 -0.032 0.000 1.420 22 D HN -0.005 nan 8.370 nan 0.000 0.494 23 N N -0.995 117.695 118.700 -0.017 0.000 2.458 23 N HA 0.057 4.797 4.740 -0.000 0.000 0.274 23 N C 0.532 176.033 175.510 -0.015 0.000 1.242 23 N CA 0.027 53.069 53.050 -0.014 0.000 0.904 23 N CB -0.042 38.439 38.487 -0.010 0.000 1.206 23 N HN 0.507 nan 8.380 nan 0.000 0.510 24 T N -4.384 110.159 114.554 -0.019 0.000 3.055 24 T HA 0.224 4.574 4.350 -0.000 0.000 0.265 24 T C 1.454 176.144 174.700 -0.016 0.000 1.111 24 T CA 0.971 63.059 62.100 -0.019 0.000 1.118 24 T CB -0.197 68.657 68.868 -0.025 0.000 0.909 24 T HN 0.419 nan 8.240 nan 0.000 0.501 25 G N 0.758 109.549 108.800 -0.015 0.000 2.184 25 G HA2 0.085 4.045 3.960 -0.000 0.000 0.206 25 G HA3 0.085 4.045 3.960 -0.000 0.000 0.206 25 G C 0.149 175.040 174.900 -0.014 0.000 0.995 25 G CA -0.249 44.843 45.100 -0.013 0.000 0.651 25 G HN 1.137 nan 8.290 nan 0.000 0.511 26 A N 0.137 122.947 122.820 -0.017 0.000 2.276 26 A HA 0.834 5.154 4.320 -0.000 0.000 0.316 26 A C 1.035 178.608 177.584 -0.018 0.000 1.229 26 A CA 0.107 52.134 52.037 -0.018 0.000 0.851 26 A CB 0.643 19.630 19.000 -0.022 0.000 1.165 26 A HN 0.333 nan 8.150 nan 0.000 0.513 27 R N 1.073 121.563 120.500 -0.015 0.000 2.103 27 R HA 0.131 4.471 4.340 -0.000 0.000 0.212 27 R C 0.420 176.710 176.300 -0.016 0.000 1.107 27 R CA 0.662 56.753 56.100 -0.014 0.000 1.025 27 R CB 0.284 30.577 30.300 -0.011 0.000 0.929 27 R HN 0.825 nan 8.270 nan 0.000 0.456 28 E N 1.102 121.292 120.200 -0.016 0.000 2.199 28 E HA 0.372 4.722 4.350 -0.000 0.000 0.269 28 E C -1.301 175.287 176.600 -0.019 0.000 0.899 28 E CA -0.405 55.985 56.400 -0.017 0.000 0.772 28 E CB 1.250 30.942 29.700 -0.013 0.000 1.155 28 E HN 0.002 nan 8.360 nan 0.000 0.408 29 L N 3.805 125.014 121.223 -0.023 0.000 2.346 29 L HA 0.513 4.853 4.340 -0.000 0.000 0.274 29 L C -0.311 176.545 176.870 -0.023 0.000 1.007 29 L CA -0.935 53.890 54.840 -0.025 0.000 0.818 29 L CB 1.858 43.897 42.059 -0.033 0.000 1.284 29 L HN 0.450 nan 8.230 nan 0.000 0.424 30 K N 2.483 122.871 120.400 -0.020 0.000 2.307 30 K HA 0.472 4.792 4.320 -0.000 0.000 0.263 30 K C -1.002 175.587 176.600 -0.019 0.000 0.973 30 K CA -0.601 55.676 56.287 -0.018 0.000 0.846 30 K CB 1.713 34.205 32.500 -0.013 0.000 1.100 30 K HN 0.376 nan 8.250 nan 0.000 0.438 31 V N 6.567 126.467 119.914 -0.022 0.000 2.655 31 V HA 0.009 4.129 4.120 -0.000 0.000 0.300 31 V C 1.283 177.367 176.094 -0.016 0.000 1.044 31 V CA 0.465 62.751 62.300 -0.024 0.000 1.095 31 V CB 0.757 32.561 31.823 -0.032 0.000 0.952 31 V HN 0.842 nan 8.190 nan 0.000 0.485 32 I N 1.677 122.241 120.570 -0.011 0.000 3.971 32 I HA 0.174 4.344 4.170 -0.000 0.000 0.303 32 I C 0.609 176.730 176.117 0.006 0.000 1.233 32 I CA 0.547 61.846 61.300 -0.001 0.000 1.346 32 I CB 0.825 38.826 38.000 0.002 0.000 1.273 32 I HN 0.642 nan 8.210 nan 0.000 0.448 33 S N -0.208 115.497 115.700 0.009 0.000 2.588 33 S HA 0.493 4.963 4.470 -0.000 0.000 0.269 33 S C -0.864 173.751 174.600 0.026 0.000 1.157 33 S CA -0.538 57.677 58.200 0.025 0.000 0.824 33 S CB 2.997 66.222 63.200 0.041 0.000 1.126 33 S HN -0.176 nan 8.310 nan 0.000 0.464 34 V N 2.234 122.172 119.914 0.041 0.000 2.384 34 V HA 0.358 4.478 4.120 -0.000 0.000 0.287 34 V C -0.058 176.113 176.094 0.128 0.000 1.020 34 V CA -0.661 61.667 62.300 0.048 0.000 0.850 34 V CB 0.922 32.700 31.823 -0.075 0.000 0.987 34 V HN 0.973 nan 8.190 nan 0.000 0.436 35 H N 3.875 122.982 119.070 0.061 0.000 3.064 35 H HA 0.320 4.876 4.556 0.000 0.000 0.329 35 H C 1.347 176.739 175.328 0.108 0.000 1.020 35 H CA 1.748 57.841 56.048 0.075 0.000 1.402 35 H CB 0.614 30.414 29.762 0.064 0.000 1.379 35 H HN 1.072 nan 8.280 nan 0.000 0.594 36 G N 3.278 111.774 108.800 -0.507 0.000 2.187 36 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.261 36 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.261 36 G C -0.220 174.676 174.900 -0.007 0.000 1.000 36 G CA 0.741 45.688 45.100 -0.256 0.000 0.718 36 G HN 0.774 nan 8.290 nan 0.000 0.519 37 Y N 1.214 121.465 120.300 -0.081 0.000 2.387 37 Y HA 0.607 5.157 4.550 -0.000 0.000 0.336 37 Y C 0.202 176.082 175.900 -0.034 0.000 1.067 37 Y CA -0.715 57.364 58.100 -0.034 0.000 1.114 37 Y CB 1.974 40.430 38.460 -0.008 0.000 1.208 37 Y HN 0.633 nan 8.280 nan 0.000 0.458 38 S N 3.852 119.021 115.700 -0.885 0.000 2.619 38 S HA 0.729 5.199 4.470 -0.000 0.000 0.280 38 S C -0.294 173.710 174.600 -0.993 0.000 1.150 38 S CA -0.176 57.633 58.200 -0.652 0.000 0.978 38 S CB 1.186 64.196 63.200 -0.317 0.000 1.041 38 S HN 1.069 nan 8.310 nan 0.000 0.485 39 G N 1.329 109.753 108.800 -0.627 0.000 3.372 39 G HA2 0.670 4.630 3.960 -0.000 0.000 0.178 39 G HA3 0.670 4.630 3.960 -0.000 0.000 0.178 39 G C -0.086 174.734 174.900 -0.134 0.000 1.817 39 G CA 0.060 44.977 45.100 -0.306 0.000 0.996 39 G HN 1.113 nan 8.290 nan 0.000 0.559 40 T N -1.436 113.098 114.554 -0.032 0.000 2.786 40 T HA 0.372 4.722 4.350 -0.000 0.000 0.316 40 T C -1.154 173.547 174.700 0.002 0.000 1.503 40 T CA -0.651 61.436 62.100 -0.021 0.000 1.019 40 T CB 1.419 70.280 68.868 -0.011 0.000 1.415 40 T HN 0.501 nan 8.240 nan 0.000 0.496 41 K N 2.350 122.749 120.400 -0.002 0.000 2.504 41 K HA -0.056 4.264 4.320 -0.000 0.000 0.278 41 K C 0.461 177.069 176.600 0.013 0.000 1.025 41 K CA 0.966 57.255 56.287 0.004 0.000 1.093 41 K CB -0.038 32.463 32.500 0.001 0.000 0.873 41 K HN 0.661 nan 8.250 nan 0.000 0.483 42 N N 0.883 119.592 118.700 0.016 0.000 2.961 42 N HA -0.236 4.504 4.740 -0.000 0.000 0.223 42 N C -0.268 175.260 175.510 0.029 0.000 0.866 42 N CA 1.223 54.285 53.050 0.020 0.000 1.030 42 N CB -0.899 37.597 38.487 0.015 0.000 1.037 42 N HN 0.729 nan 8.380 nan 0.000 0.608 43 R N 1.983 122.507 120.500 0.040 0.000 2.347 43 R HA 0.279 4.619 4.340 -0.000 0.000 0.304 43 R C 0.188 176.534 176.300 0.076 0.000 1.072 43 R CA -0.224 55.912 56.100 0.060 0.000 0.980 43 R CB 0.310 30.659 30.300 0.082 0.000 0.986 43 R HN 0.128 nan 8.270 nan 0.000 0.448 44 L N 7.760 129.018 121.223 0.058 0.000 2.369 44 L HA 0.266 4.606 4.340 -0.000 0.000 0.279 44 L C -1.615 175.288 176.870 0.056 0.000 1.108 44 L CA -2.011 52.857 54.840 0.047 0.000 0.852 44 L CB 0.544 42.615 42.059 0.021 0.000 1.169 44 L HN 0.527 nan 8.230 nan 0.000 0.452 45 P HA -0.020 nan 4.420 nan 0.000 0.261 45 P C -0.994 176.189 177.300 -0.194 0.000 1.173 45 P CA 0.163 63.283 63.100 0.033 0.000 0.760 45 P CB 0.310 32.076 31.700 0.111 0.000 0.783 46 K N 1.977 122.104 120.400 -0.455 0.000 2.208 46 K HA 0.863 5.183 4.320 -0.000 0.000 0.247 46 K C -1.022 175.344 176.600 -0.390 0.000 0.953 46 K CA -1.194 54.894 56.287 -0.331 0.000 0.837 46 K CB 2.121 34.498 32.500 -0.206 0.000 1.131 46 K HN 0.386 nan 8.250 nan 0.000 0.431 47 A N 1.216 123.913 122.820 -0.206 0.000 2.486 47 A HA 0.804 5.124 4.320 -0.000 0.000 0.300 47 A C -0.765 176.770 177.584 -0.082 0.000 1.048 47 A CA -0.345 51.604 52.037 -0.146 0.000 0.696 47 A CB 1.956 20.887 19.000 -0.114 0.000 1.278 47 A HN 0.928 nan 8.150 nan 0.000 0.405 48 G N -0.259 108.510 108.800 -0.053 0.000 2.975 48 G HA2 0.551 4.511 3.960 -0.000 0.000 0.291 48 G HA3 0.551 4.511 3.960 -0.000 0.000 0.291 48 G C -0.775 174.116 174.900 -0.015 0.000 1.334 48 G CA -0.937 44.145 45.100 -0.029 0.000 0.843 48 G HN 0.831 nan 8.290 nan 0.000 0.548 49 L N 0.911 122.127 121.223 -0.012 0.000 2.615 49 L HA 0.225 4.565 4.340 -0.000 0.000 0.284 49 L C 1.720 178.612 176.870 0.038 0.000 1.237 49 L CA 1.957 56.791 54.840 -0.009 0.000 0.905 49 L CB 0.425 42.483 42.059 -0.003 0.000 1.149 49 L HN 1.423 nan 8.230 nan 0.000 0.499 50 G N 2.188 111.037 108.800 0.080 0.000 2.179 50 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 50 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 50 G C 0.124 175.173 174.900 0.248 0.000 0.977 50 G CA 0.040 45.249 45.100 0.182 0.000 0.641 50 G HN 0.636 nan 8.290 nan 0.000 0.533 51 D N 0.330 120.814 120.400 0.141 0.000 2.283 51 D HA 0.450 5.090 4.640 -0.000 0.000 0.248 51 D C 0.371 176.733 176.300 0.104 0.000 1.072 51 D CA -0.028 54.053 54.000 0.135 0.000 0.929 51 D CB 1.304 42.138 40.800 0.057 0.000 1.182 51 D HN 0.316 nan 8.370 nan 0.000 0.433 52 K N 2.246 122.717 120.400 0.119 0.000 2.263 52 K HA 0.407 4.727 4.320 -0.000 0.000 0.272 52 K C -0.349 176.276 176.600 0.041 0.000 1.033 52 K CA -0.510 55.772 56.287 -0.008 0.000 0.884 52 K CB 0.370 32.837 32.500 -0.055 0.000 1.107 52 K HN 0.459 nan 8.250 nan 0.000 0.460 53 I N 0.081 120.642 120.570 -0.015 0.000 2.693 53 I HA 0.473 4.643 4.170 -0.000 0.000 0.303 53 I C -0.432 175.681 176.117 -0.006 0.000 1.025 53 I CA -0.783 60.519 61.300 0.004 0.000 1.086 53 I CB 2.227 40.212 38.000 -0.024 0.000 1.268 53 I HN 0.296 nan 8.210 nan 0.000 0.440 54 T N 3.860 118.422 114.554 0.012 0.000 2.909 54 T HA 0.654 5.004 4.350 -0.000 0.000 0.286 54 T C -0.143 174.551 174.700 -0.010 0.000 1.002 54 T CA -0.295 61.808 62.100 0.004 0.000 1.074 54 T CB 1.681 70.562 68.868 0.021 0.000 0.984 54 T HN 0.478 nan 8.240 nan 0.000 0.495 55 V N 1.449 121.353 119.914 -0.017 0.000 3.206 55 V HA 0.769 4.889 4.120 -0.000 0.000 0.305 55 V C -0.593 175.491 176.094 -0.017 0.000 1.257 55 V CA -1.140 61.148 62.300 -0.020 0.000 1.057 55 V CB 2.460 34.264 31.823 -0.031 0.000 1.075 55 V HN 0.996 nan 8.190 nan 0.000 0.443 56 S N 0.063 115.754 115.700 -0.016 0.000 2.542 56 S HA 0.795 5.265 4.470 -0.000 0.000 0.293 56 S C -1.020 173.570 174.600 -0.016 0.000 1.089 56 S CA -0.712 57.480 58.200 -0.014 0.000 0.961 56 S CB 1.804 64.998 63.200 -0.010 0.000 1.062 56 S HN 0.604 nan 8.310 nan 0.000 0.483 57 V N 3.411 123.316 119.914 -0.015 0.000 2.432 57 V HA 0.273 4.393 4.120 -0.000 0.000 0.271 57 V C 1.005 177.092 176.094 -0.012 0.000 1.046 57 V CA -0.148 62.142 62.300 -0.016 0.000 0.945 57 V CB 0.679 32.492 31.823 -0.016 0.000 0.992 57 V HN 1.145 nan 8.190 nan 0.000 0.471 58 T N 3.921 118.468 114.554 -0.013 0.000 3.010 58 T HA 0.151 4.501 4.350 -0.000 0.000 0.252 58 T C 0.592 175.286 174.700 -0.009 0.000 1.047 58 T CA 0.776 62.870 62.100 -0.010 0.000 1.140 58 T CB 0.116 68.978 68.868 -0.010 0.000 0.885 58 T HN 0.520 nan 8.240 nan 0.000 0.464 59 K N 0.049 120.442 120.400 -0.010 0.000 2.426 59 K HA 0.614 4.934 4.320 -0.000 0.000 0.251 59 K C -0.251 176.343 176.600 -0.010 0.000 0.941 59 K CA -0.670 55.611 56.287 -0.009 0.000 0.808 59 K CB 2.602 35.096 32.500 -0.009 0.000 1.265 59 K HN 0.270 nan 8.250 nan 0.000 0.432 60 G N 0.155 108.950 108.800 -0.009 0.000 2.302 60 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.264 60 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.264 60 G C -0.929 173.967 174.900 -0.008 0.000 1.335 60 G CA -0.663 44.431 45.100 -0.009 0.000 0.982 60 G HN 0.602 nan 8.290 nan 0.000 0.473 61 T N 0.144 114.693 114.554 -0.008 0.000 2.916 61 T HA 0.463 4.813 4.350 -0.000 0.000 0.303 61 T C -1.056 173.640 174.700 -0.007 0.000 1.025 61 T CA -0.063 62.032 62.100 -0.007 0.000 1.142 61 T CB 1.464 70.327 68.868 -0.008 0.000 0.947 61 T HN 0.254 nan 8.240 nan 0.000 0.544 62 P HA -0.208 nan 4.420 nan 0.000 0.217 62 P C 1.698 178.995 177.300 -0.006 0.000 1.158 62 P CA 1.278 64.375 63.100 -0.006 0.000 0.887 62 P CB 0.081 31.778 31.700 -0.005 0.000 0.792 63 E N -1.479 118.717 120.200 -0.006 0.000 2.118 63 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 63 E C 1.875 178.470 176.600 -0.008 0.000 0.992 63 E CA 1.170 57.566 56.400 -0.007 0.000 0.804 63 E CB -0.537 29.159 29.700 -0.007 0.000 0.741 63 E HN 0.288 nan 8.360 nan 0.000 0.458 64 M N 0.146 119.741 119.600 -0.009 0.000 2.287 64 M HA 0.014 4.494 4.480 -0.000 0.000 0.266 64 M C 1.074 177.367 176.300 -0.011 0.000 1.079 64 M CA 0.473 55.766 55.300 -0.011 0.000 1.146 64 M CB -0.501 32.091 32.600 -0.013 0.000 1.374 64 M HN -0.106 nan 8.290 nan 0.000 0.435 65 R N 0.760 121.254 120.500 -0.009 0.000 2.697 65 R HA -0.043 4.297 4.340 -0.000 0.000 0.265 65 R C 0.648 176.943 176.300 -0.008 0.000 1.009 65 R CA 0.499 56.594 56.100 -0.009 0.000 1.099 65 R CB 0.345 30.641 30.300 -0.007 0.000 0.965 65 R HN 0.300 nan 8.270 nan 0.000 0.428 66 R N -0.185 120.310 120.500 -0.008 0.000 3.862 66 R HA -0.257 4.083 4.340 -0.000 0.000 0.470 66 R C -0.331 175.965 176.300 -0.007 0.000 0.879 66 R CA 1.392 57.488 56.100 -0.007 0.000 1.508 66 R CB -0.962 29.334 30.300 -0.006 0.000 2.170 66 R HN 0.703 nan 8.270 nan 0.000 0.496 67 Q N 1.058 120.853 119.800 -0.009 0.000 2.364 67 Q HA 0.253 4.593 4.340 -0.000 0.000 0.267 67 Q C -0.295 175.699 176.000 -0.011 0.000 0.999 67 Q CA 0.198 55.995 55.803 -0.010 0.000 0.886 67 Q CB 1.323 30.054 28.738 -0.011 0.000 1.243 67 Q HN -0.058 nan 8.270 nan 0.000 0.415 68 V N 5.454 125.363 119.914 -0.009 0.000 2.318 68 V HA 0.331 4.451 4.120 -0.000 0.000 0.271 68 V C -0.031 176.056 176.094 -0.012 0.000 1.030 68 V CA -0.089 62.206 62.300 -0.009 0.000 0.844 68 V CB 0.349 32.170 31.823 -0.004 0.000 1.015 68 V HN 0.569 nan 8.190 nan 0.000 0.460 69 L N 3.313 124.526 121.223 -0.017 0.000 2.211 69 L HA 0.708 5.048 4.340 -0.000 0.000 0.259 69 L C -0.167 176.685 176.870 -0.029 0.000 1.031 69 L CA -0.903 53.923 54.840 -0.024 0.000 0.877 69 L CB 1.865 43.905 42.059 -0.030 0.000 1.457 69 L HN 0.414 nan 8.230 nan 0.000 0.466 70 E N -0.437 119.738 120.200 -0.042 0.000 2.212 70 E HA 0.791 5.141 4.350 -0.000 0.000 0.270 70 E C -1.305 175.241 176.600 -0.090 0.000 0.956 70 E CA -0.492 55.874 56.400 -0.058 0.000 0.825 70 E CB 2.197 31.860 29.700 -0.062 0.000 1.167 70 E HN 0.635 nan 8.360 nan 0.000 0.400 71 A N 1.691 124.442 122.820 -0.116 0.000 2.581 71 A HA 0.655 4.975 4.320 -0.000 0.000 0.290 71 A C -1.697 175.756 177.584 -0.217 0.000 1.119 71 A CA -0.583 51.362 52.037 -0.153 0.000 0.670 71 A CB 1.541 20.476 19.000 -0.109 0.000 1.280 71 A HN 0.350 nan 8.150 nan 0.000 0.425 72 V N 0.628 120.387 119.914 -0.258 0.000 2.638 72 V HA 0.417 4.537 4.120 -0.000 0.000 0.306 72 V C -0.428 175.565 176.094 -0.168 0.000 1.052 72 V CA -0.612 61.501 62.300 -0.311 0.000 0.885 72 V CB 1.804 33.243 31.823 -0.640 0.000 0.999 72 V HN 0.756 nan 8.190 nan 0.000 0.424 73 V N 6.010 125.865 119.914 -0.098 0.000 2.446 73 V HA 0.095 4.215 4.120 -0.000 0.000 0.276 73 V C 0.930 176.974 176.094 -0.085 0.000 1.030 73 V CA 0.340 62.590 62.300 -0.082 0.000 1.033 73 V CB 1.095 32.883 31.823 -0.058 0.000 0.993 73 V HN 0.731 nan 8.190 nan 0.000 0.477 74 V N 5.296 125.130 119.914 -0.133 0.000 3.263 74 V HA 0.249 4.369 4.120 -0.000 0.000 0.248 74 V C 0.857 176.727 176.094 -0.374 0.000 1.145 74 V CA 0.866 63.062 62.300 -0.173 0.000 1.107 74 V CB -0.004 31.737 31.823 -0.136 0.000 0.797 74 V HN 0.844 nan 8.190 nan 0.000 0.467 75 R N 0.229 120.476 120.500 -0.423 0.000 2.643 75 R HA 0.606 4.946 4.340 -0.000 0.000 0.269 75 R C -1.331 174.754 176.300 -0.358 0.000 1.037 75 R CA -0.504 55.138 56.100 -0.764 0.000 0.894 75 R CB 2.203 32.066 30.300 -0.727 0.000 1.238 75 R HN 0.394 nan 8.270 nan 0.000 0.459 76 Q N 1.252 120.915 119.800 -0.229 0.000 2.377 76 Q HA 0.440 4.780 4.340 -0.000 0.000 0.279 76 Q C -0.353 175.735 176.000 0.146 0.000 1.049 76 Q CA -1.066 54.732 55.803 -0.009 0.000 0.825 76 Q CB 2.278 31.012 28.738 -0.007 0.000 1.401 76 Q HN 0.456 nan 8.270 nan 0.000 0.404 77 R N 0.409 120.971 120.500 0.102 0.000 2.115 77 R HA 0.002 4.342 4.340 -0.000 0.000 0.226 77 R C 0.215 176.571 176.300 0.094 0.000 1.100 77 R CA 0.807 56.973 56.100 0.110 0.000 0.980 77 R CB -0.005 30.334 30.300 0.064 0.000 0.875 77 R HN 0.440 nan 8.270 nan 0.000 0.445 78 K N 1.972 122.415 120.400 0.072 0.000 2.350 78 K HA 0.090 4.410 4.320 -0.000 0.000 0.279 78 K C -2.430 174.215 176.600 0.076 0.000 1.027 78 K CA -1.939 54.382 56.287 0.056 0.000 0.969 78 K CB 0.647 33.169 32.500 0.036 0.000 0.954 78 K HN -0.230 nan 8.250 nan 0.000 0.474 79 P HA 0.039 nan 4.420 nan 0.000 0.269 79 P C -0.759 176.577 177.300 0.061 0.000 1.217 79 P CA 0.107 63.240 63.100 0.054 0.000 0.783 79 P CB 0.303 32.020 31.700 0.028 0.000 0.898 80 I N -2.497 118.110 120.570 0.063 0.000 2.802 80 I HA 0.640 4.810 4.170 -0.000 0.000 0.298 80 I C -0.805 175.336 176.117 0.041 0.000 1.176 80 I CA -1.475 59.861 61.300 0.060 0.000 1.025 80 I CB 2.883 40.937 38.000 0.090 0.000 1.243 80 I HN 0.108 nan 8.210 nan 0.000 0.424 81 R N 4.223 124.743 120.500 0.033 0.000 2.346 81 R HA 0.565 4.905 4.340 -0.000 0.000 0.311 81 R C -0.795 175.519 176.300 0.022 0.000 0.983 81 R CA -0.617 55.496 56.100 0.022 0.000 0.880 81 R CB 1.370 31.681 30.300 0.017 0.000 1.100 81 R HN 0.766 nan 8.270 nan 0.000 0.453 82 R N 4.108 124.618 120.500 0.017 0.000 2.573 82 R HA 0.232 4.572 4.340 -0.000 0.000 0.272 82 R C -1.723 174.583 176.300 0.010 0.000 1.009 82 R CA -2.020 54.089 56.100 0.016 0.000 1.059 82 R CB 1.054 31.362 30.300 0.013 0.000 1.112 82 R HN 0.492 nan 8.270 nan 0.000 0.517 83 P HA -0.255 nan 4.420 nan 0.000 0.219 83 P C 0.435 177.737 177.300 0.004 0.000 1.153 83 P CA 1.529 64.633 63.100 0.006 0.000 0.865 83 P CB 0.088 31.792 31.700 0.005 0.000 0.788 84 D N -2.054 118.348 120.400 0.003 0.000 2.336 84 D HA 0.033 4.673 4.640 -0.000 0.000 0.229 84 D C 1.441 177.741 176.300 0.001 0.000 1.061 84 D CA 0.745 54.746 54.000 0.001 0.000 0.875 84 D CB -0.805 39.995 40.800 -0.000 0.000 0.904 84 D HN 0.284 nan 8.370 nan 0.000 0.525 85 G N -0.217 108.584 108.800 0.002 0.000 2.253 85 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.251 85 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.251 85 G C 0.558 175.458 174.900 0.000 0.000 0.998 85 G CA 0.423 45.524 45.100 0.002 0.000 0.621 85 G HN 0.491 nan 8.290 nan 0.000 0.524 86 T N 3.004 117.556 114.554 -0.002 0.000 2.926 86 T HA 0.527 4.877 4.350 -0.000 0.000 0.307 86 T C 0.613 175.310 174.700 -0.006 0.000 1.059 86 T CA -0.013 62.083 62.100 -0.007 0.000 1.122 86 T CB 0.934 69.795 68.868 -0.012 0.000 0.972 86 T HN 0.328 nan 8.240 nan 0.000 0.545 87 R N 1.287 121.780 120.500 -0.011 0.000 2.540 87 R HA 0.698 5.038 4.340 -0.000 0.000 0.287 87 R C -1.014 175.270 176.300 -0.027 0.000 0.980 87 R CA -0.708 55.387 56.100 -0.008 0.000 0.966 87 R CB 1.423 31.720 30.300 -0.004 0.000 1.106 87 R HN 0.377 nan 8.270 nan 0.000 0.480 88 V N 2.570 122.472 119.914 -0.021 0.000 2.638 88 V HA 0.465 4.585 4.120 -0.000 0.000 0.306 88 V C -0.416 175.640 176.094 -0.063 0.000 1.052 88 V CA -0.877 61.375 62.300 -0.080 0.000 0.885 88 V CB 2.134 33.914 31.823 -0.071 0.000 0.999 88 V HN 0.759 nan 8.190 nan 0.000 0.424 89 K N 3.086 123.382 120.400 -0.174 0.000 2.508 89 K HA 0.795 5.115 4.320 -0.000 0.000 0.260 89 K C -1.728 174.726 176.600 -0.242 0.000 0.949 89 K CA -0.737 55.516 56.287 -0.056 0.000 0.834 89 K CB 2.357 34.860 32.500 0.005 0.000 1.365 89 K HN 0.275 nan 8.250 nan 0.000 0.437 90 F N 0.613 120.565 119.950 0.002 0.000 2.509 90 F HA 0.275 4.802 4.527 -0.000 0.000 0.334 90 F C 1.766 177.567 175.800 0.001 0.000 1.060 90 F CA -0.984 57.017 58.000 0.002 0.000 0.997 90 F CB 1.218 40.220 39.000 0.003 0.000 1.271 90 F HN 0.763 nan 8.300 nan 0.000 0.488 91 E N 0.496 120.809 120.200 0.188 0.000 2.274 91 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 91 E C -0.407 176.250 176.600 0.094 0.000 0.996 91 E CA 1.017 57.478 56.400 0.102 0.000 0.840 91 E CB -0.126 29.619 29.700 0.075 0.000 0.772 91 E HN 0.780 nan 8.360 nan 0.000 0.491 92 D N -1.317 119.155 120.400 0.119 0.000 2.759 92 D HA 0.141 4.781 4.640 -0.000 0.000 0.321 92 D C -0.795 175.528 176.300 0.038 0.000 1.267 92 D CA -0.725 53.312 54.000 0.062 0.000 0.933 92 D CB -0.008 40.815 40.800 0.037 0.000 1.431 92 D HN -0.200 nan 8.370 nan 0.000 0.504 93 N N -0.604 118.096 118.700 0.001 0.000 2.392 93 N HA 0.671 5.411 4.740 -0.000 0.000 0.283 93 N C -0.998 174.479 175.510 -0.054 0.000 1.003 93 N CA -0.399 52.631 53.050 -0.035 0.000 0.892 93 N CB 1.837 40.309 38.487 -0.025 0.000 1.193 93 N HN 0.646 nan 8.380 nan 0.000 0.487 94 A N 0.766 123.530 122.820 -0.094 0.000 2.572 94 A HA 0.894 5.214 4.320 -0.000 0.000 0.295 94 A C -1.379 176.144 177.584 -0.103 0.000 1.072 94 A CA -0.639 51.345 52.037 -0.088 0.000 0.691 94 A CB 1.691 20.639 19.000 -0.087 0.000 1.291 94 A HN 0.670 nan 8.150 nan 0.000 0.404 95 A N 0.343 123.112 122.820 -0.085 0.000 2.515 95 A HA 0.789 5.109 4.320 -0.000 0.000 0.296 95 A C -1.344 176.187 177.584 -0.087 0.000 1.094 95 A CA -0.524 51.457 52.037 -0.093 0.000 0.718 95 A CB 1.550 20.499 19.000 -0.086 0.000 1.307 95 A HN 1.482 nan 8.150 nan 0.000 0.408 96 V N 2.308 122.159 119.914 -0.105 0.000 2.448 96 V HA 0.333 4.453 4.120 -0.000 0.000 0.295 96 V C -0.047 175.980 176.094 -0.111 0.000 1.025 96 V CA -0.352 61.891 62.300 -0.095 0.000 0.859 96 V CB 1.484 33.252 31.823 -0.092 0.000 0.988 96 V HN 0.752 nan 8.190 nan 0.000 0.431 97 I N 4.710 125.228 120.570 -0.086 0.000 2.683 97 I HA 0.148 4.318 4.170 -0.000 0.000 0.286 97 I C 0.065 176.123 176.117 -0.098 0.000 1.175 97 I CA 0.636 61.885 61.300 -0.086 0.000 1.429 97 I CB 0.789 38.752 38.000 -0.060 0.000 1.371 97 I HN 0.314 nan 8.210 nan 0.000 0.569 98 V N 5.778 125.622 119.914 -0.117 0.000 3.046 98 V HA 0.369 4.489 4.120 -0.000 0.000 0.316 98 V C -0.530 175.510 176.094 -0.090 0.000 1.104 98 V CA -0.472 61.754 62.300 -0.124 0.000 1.006 98 V CB 2.478 34.178 31.823 -0.207 0.000 1.058 98 V HN 0.947 nan 8.190 nan 0.000 0.440 99 D N 0.519 120.876 120.400 -0.072 0.000 2.595 99 D HA 0.284 4.924 4.640 -0.000 0.000 0.268 99 D C 0.816 177.089 176.300 -0.046 0.000 1.181 99 D CA -0.292 53.678 54.000 -0.049 0.000 1.085 99 D CB 0.480 41.260 40.800 -0.033 0.000 1.186 99 D HN 0.476 nan 8.370 nan 0.000 0.621 100 E N -0.786 119.396 120.200 -0.029 0.000 2.085 100 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 100 E C 1.146 177.735 176.600 -0.019 0.000 0.994 100 E CA 1.104 57.491 56.400 -0.021 0.000 0.801 100 E CB -0.218 29.476 29.700 -0.009 0.000 0.743 100 E HN 0.385 nan 8.360 nan 0.000 0.453 101 N N 0.505 119.197 118.700 -0.014 0.000 2.467 101 N HA -0.050 4.690 4.740 -0.000 0.000 0.184 101 N C -0.296 175.216 175.510 0.004 0.000 1.106 101 N CA 0.453 53.502 53.050 -0.002 0.000 0.892 101 N CB 0.406 38.894 38.487 0.002 0.000 0.969 101 N HN 0.235 nan 8.380 nan 0.000 0.454 102 E N -0.248 119.938 120.200 -0.023 0.000 3.435 102 E HA -0.113 4.237 4.350 -0.000 0.000 0.312 102 E C -1.243 175.337 176.600 -0.033 0.000 0.869 102 E CA 0.325 56.700 56.400 -0.042 0.000 1.112 102 E CB -1.336 28.393 29.700 0.049 0.000 1.561 102 E HN 0.339 nan 8.360 nan 0.000 0.417 103 D N 1.945 122.329 120.400 -0.027 0.000 2.225 103 D HA 0.182 4.822 4.640 -0.000 0.000 0.248 103 D C -2.087 174.190 176.300 -0.040 0.000 1.096 103 D CA -1.565 52.423 54.000 -0.019 0.000 0.863 103 D CB 0.873 41.667 40.800 -0.010 0.000 1.156 103 D HN -0.073 nan 8.370 nan 0.000 0.450 104 P HA -0.027 nan 4.420 nan 0.000 0.263 104 P C 0.694 177.971 177.300 -0.038 0.000 1.195 104 P CA -0.041 63.031 63.100 -0.048 0.000 0.762 104 P CB 1.042 32.720 31.700 -0.037 0.000 0.799 105 R N 2.891 123.365 120.500 -0.043 0.000 2.152 105 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 105 R C 1.147 177.431 176.300 -0.026 0.000 1.117 105 R CA 1.315 57.395 56.100 -0.034 0.000 0.981 105 R CB -0.307 29.971 30.300 -0.037 0.000 0.870 105 R HN 0.628 nan 8.270 nan 0.000 0.451 106 G N -1.711 107.073 108.800 -0.028 0.000 2.537 106 G HA2 0.200 4.160 3.960 -0.000 0.000 0.297 106 G HA3 0.200 4.160 3.960 -0.000 0.000 0.297 106 G C 0.110 175.000 174.900 -0.016 0.000 1.310 106 G CA -0.294 44.793 45.100 -0.021 0.000 1.027 106 G HN 0.128 nan 8.290 nan 0.000 0.505 107 T N -0.306 114.241 114.554 -0.013 0.000 2.990 107 T HA 0.243 4.593 4.350 -0.000 0.000 0.249 107 T C 0.361 175.057 174.700 -0.007 0.000 1.039 107 T CA 0.597 62.692 62.100 -0.009 0.000 1.036 107 T CB 0.116 68.980 68.868 -0.007 0.000 0.994 107 T HN 0.543 nan 8.240 nan 0.000 0.489 108 E N 0.597 120.792 120.200 -0.009 0.000 2.340 108 E HA 0.554 4.904 4.350 -0.000 0.000 0.273 108 E C -1.480 175.115 176.600 -0.009 0.000 0.891 108 E CA -0.645 55.751 56.400 -0.006 0.000 0.757 108 E CB 2.398 32.096 29.700 -0.004 0.000 1.231 108 E HN 0.086 nan 8.360 nan 0.000 0.439 109 L N 2.346 123.566 121.223 -0.007 0.000 2.296 109 L HA 0.442 4.782 4.340 -0.000 0.000 0.286 109 L C -0.293 176.574 176.870 -0.004 0.000 1.023 109 L CA -0.829 54.005 54.840 -0.009 0.000 0.812 109 L CB 1.041 43.095 42.059 -0.009 0.000 1.223 109 L HN 0.317 nan 8.230 nan 0.000 0.421 110 K N 2.753 123.149 120.400 -0.007 0.000 2.258 110 K HA 0.617 4.937 4.320 -0.000 0.000 0.284 110 K C 0.388 176.990 176.600 0.004 0.000 1.051 110 K CA -0.222 56.064 56.287 -0.001 0.000 0.923 110 K CB 1.464 33.962 32.500 -0.003 0.000 1.046 110 K HN 0.821 nan 8.250 nan 0.000 0.474 111 G N 3.588 112.397 108.800 0.016 0.000 2.781 111 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.683 111 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.683 111 G C -2.704 172.221 174.900 0.042 0.000 1.390 111 G CA -1.167 43.952 45.100 0.031 0.000 0.850 111 G HN 0.459 nan 8.290 nan 0.000 0.557 112 P HA 0.588 nan 4.420 nan 0.000 0.273 112 P C -0.030 177.328 177.300 0.097 0.000 1.250 112 P CA -0.097 63.069 63.100 0.110 0.000 0.793 112 P CB 0.845 32.649 31.700 0.173 0.000 1.011 113 I N -0.640 119.996 120.570 0.109 0.000 2.769 113 I HA 0.399 4.569 4.170 -0.000 0.000 0.298 113 I C -0.018 176.177 176.117 0.130 0.000 1.128 113 I CA -1.432 59.896 61.300 0.046 0.000 1.031 113 I CB 2.271 40.283 38.000 0.020 0.000 1.235 113 I HN 0.320 nan 8.210 nan 0.000 0.423 114 A N 4.109 126.977 122.820 0.081 0.000 2.409 114 A HA 0.286 4.606 4.320 -0.000 0.000 0.262 114 A C 1.338 178.990 177.584 0.113 0.000 1.113 114 A CA -0.327 51.830 52.037 0.199 0.000 0.790 114 A CB 0.262 19.365 19.000 0.172 0.000 1.046 114 A HN 0.967 nan 8.150 nan 0.000 0.496 115 R N 1.595 122.161 120.500 0.110 0.000 2.117 115 R HA -0.215 4.125 4.340 -0.000 0.000 0.243 115 R C 0.793 177.120 176.300 0.046 0.000 1.143 115 R CA 2.115 58.255 56.100 0.065 0.000 0.968 115 R CB -0.384 29.948 30.300 0.053 0.000 0.863 115 R HN 0.673 nan 8.270 nan 0.000 0.444 116 E N 0.879 121.109 120.200 0.051 0.000 2.209 116 E HA -0.099 4.251 4.350 -0.000 0.000 0.196 116 E C 1.895 178.499 176.600 0.008 0.000 0.993 116 E CA 1.364 57.779 56.400 0.025 0.000 0.819 116 E CB -0.002 29.719 29.700 0.035 0.000 0.745 116 E HN 0.222 nan 8.360 nan 0.000 0.477 117 V N 0.416 120.353 119.914 0.038 0.000 2.913 117 V HA -0.201 3.919 4.120 -0.000 0.000 0.260 117 V C 2.060 178.182 176.094 0.045 0.000 1.098 117 V CA 1.409 63.752 62.300 0.072 0.000 1.121 117 V CB -0.747 31.145 31.823 0.116 0.000 0.714 117 V HN 0.326 nan 8.190 nan 0.000 0.487 118 A N -0.429 122.404 122.820 0.022 0.000 1.855 118 A HA -0.237 4.083 4.320 -0.000 0.000 0.215 118 A C 2.112 179.667 177.584 -0.047 0.000 1.191 118 A CA 1.376 53.419 52.037 0.009 0.000 0.613 118 A CB -0.509 18.500 19.000 0.014 0.000 0.829 118 A HN 0.529 nan 8.150 nan 0.000 0.442 119 Q N -1.162 118.600 119.800 -0.063 0.000 2.576 119 Q HA -0.100 4.240 4.340 -0.000 0.000 0.218 119 Q C 1.814 177.704 176.000 -0.183 0.000 0.983 119 Q CA 0.838 56.585 55.803 -0.093 0.000 0.920 119 Q CB -0.037 28.659 28.738 -0.070 0.000 0.973 119 Q HN 0.583 nan 8.270 nan 0.000 0.528 120 R N -1.678 118.638 120.500 -0.306 0.000 2.437 120 R HA 0.156 4.496 4.340 -0.000 0.000 0.184 120 R C -0.305 175.539 176.300 -0.761 0.000 0.850 120 R CA 0.118 55.828 56.100 -0.650 0.000 1.073 120 R CB 0.869 30.532 30.300 -1.062 0.000 1.336 120 R HN 0.017 nan 8.270 nan 0.000 0.640 121 F N 0.344 120.284 119.950 -0.018 0.000 2.453 121 F HA 0.338 4.865 4.527 -0.000 0.000 0.358 121 F C 1.266 177.056 175.800 -0.017 0.000 1.129 121 F CA -0.827 57.160 58.000 -0.022 0.000 1.200 121 F CB 1.444 40.426 39.000 -0.029 0.000 1.431 121 F HN 0.102 nan 8.300 nan 0.000 0.503 122 G N 1.193 110.047 108.800 0.090 0.000 2.514 122 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.217 122 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.217 122 G C 1.854 176.793 174.900 0.065 0.000 1.198 122 G CA 1.365 46.499 45.100 0.056 0.000 0.780 122 G HN 0.573 nan 8.290 nan 0.000 0.565 123 S N 0.074 115.814 115.700 0.067 0.000 2.419 123 S HA -0.107 4.363 4.470 -0.000 0.000 0.235 123 S C 2.245 176.871 174.600 0.044 0.000 1.019 123 S CA 1.582 59.809 58.200 0.045 0.000 0.982 123 S CB -0.415 62.806 63.200 0.035 0.000 0.789 123 S HN 0.137 nan 8.310 nan 0.000 0.490 124 V N 2.179 122.136 119.914 0.071 0.000 2.379 124 V HA -0.025 4.095 4.120 -0.000 0.000 0.245 124 V C 3.133 179.256 176.094 0.049 0.000 1.044 124 V CA 1.487 63.816 62.300 0.048 0.000 1.036 124 V CB -1.444 30.416 31.823 0.062 0.000 0.664 124 V HN 0.668 nan 8.190 nan 0.000 0.453 125 A N 0.858 123.719 122.820 0.069 0.000 1.858 125 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 125 A C 2.303 179.907 177.584 0.034 0.000 1.190 125 A CA 2.000 54.068 52.037 0.051 0.000 0.617 125 A CB -0.873 18.157 19.000 0.050 0.000 0.827 125 A HN 0.690 nan 8.150 nan 0.000 0.443 126 S N -0.855 114.863 115.700 0.031 0.000 2.894 126 S HA 0.401 4.871 4.470 -0.000 0.000 0.231 126 S C 0.862 175.472 174.600 0.017 0.000 0.971 126 S CA 0.713 58.926 58.200 0.021 0.000 1.005 126 S CB -0.246 62.965 63.200 0.019 0.000 0.799 126 S HN 1.050 nan 8.310 nan 0.000 0.527 127 A N -0.382 122.448 122.820 0.017 0.000 2.600 127 A HA 0.783 5.103 4.320 -0.000 0.000 0.252 127 A C 0.809 178.399 177.584 0.011 0.000 1.200 127 A CA 0.146 52.189 52.037 0.011 0.000 0.981 127 A CB -0.001 19.003 19.000 0.006 0.000 1.207 127 A HN 0.761 nan 8.150 nan 0.000 0.577 128 A N -0.097 122.732 122.820 0.016 0.000 2.371 128 A HA 0.526 4.846 4.320 -0.000 0.000 0.257 128 A C 1.177 178.772 177.584 0.018 0.000 1.089 128 A CA 0.649 52.697 52.037 0.018 0.000 0.794 128 A CB 0.176 19.192 19.000 0.026 0.000 1.029 128 A HN 0.228 nan 8.150 nan 0.000 0.488 129 T N 1.663 116.228 114.554 0.019 0.000 2.866 129 T HA 0.163 4.513 4.350 -0.000 0.000 0.250 129 T C 0.586 175.300 174.700 0.023 0.000 1.033 129 T CA 1.107 63.218 62.100 0.018 0.000 1.145 129 T CB -0.155 68.723 68.868 0.017 0.000 0.866 129 T HN 0.638 nan 8.240 nan 0.000 0.434 130 M N 0.930 120.549 119.600 0.031 0.000 2.395 130 M HA 0.525 5.005 4.480 -0.000 0.000 0.307 130 M C -1.435 174.897 176.300 0.053 0.000 1.091 130 M CA -0.420 54.904 55.300 0.039 0.000 0.919 130 M CB 2.968 35.594 32.600 0.044 0.000 1.662 130 M HN -0.013 nan 8.290 nan 0.000 0.440 131 I N 3.223 123.824 120.570 0.053 0.000 2.448 131 I HA 0.439 4.609 4.170 -0.000 0.000 0.281 131 I C -0.588 175.570 176.117 0.068 0.000 1.027 131 I CA -0.722 60.617 61.300 0.065 0.000 1.111 131 I CB 1.527 39.556 38.000 0.049 0.000 1.236 131 I HN 0.423 nan 8.210 nan 0.000 0.452 132 V N 0.000 119.975 119.914 0.101 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.345 62.300 0.075 0.000 1.235 132 V CB 0.000 31.857 31.823 0.057 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556