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 3mpz_1_B DATA FIRST_RESID 1 DATA SEQUENCE VNWNALRSKA IEVSRHAYAP YSGFPVGAAA LVDDGRTVTG CNVENVSYGL DATA SEQUENCE GLCAECAVVC ALHSGGGGRL VALSCVGPDG GVLMPCGRCR QVLLEHGGPE DATA SEQUENCE LLIDHAHGPR PLRELLPDAF G 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.865 176.094 -0.381 0.000 1.182 1 V CA 0.000 62.083 62.300 -0.361 0.000 1.235 1 V CB 0.000 31.406 31.823 -0.696 0.000 1.184 2 N N 2.718 121.222 118.700 -0.327 0.000 2.482 2 N HA 0.207 4.947 4.740 0.000 0.000 0.242 2 N C 0.507 175.884 175.510 -0.221 0.000 1.100 2 N CA -0.180 52.761 53.050 -0.182 0.000 0.946 2 N CB 0.505 38.933 38.487 -0.098 0.000 1.227 2 N HN 0.741 nan 8.380 nan 0.000 0.508 3 W N 2.742 124.048 121.300 0.010 0.000 2.388 3 W HA -0.026 4.634 4.660 -0.000 0.000 0.294 3 W C 1.749 178.272 176.519 0.006 0.000 1.212 3 W CA 0.435 57.787 57.345 0.011 0.000 1.271 3 W CB -0.178 29.292 29.460 0.017 0.000 1.126 3 W HN 0.557 nan 8.180 nan 0.000 0.535 4 N N 0.305 119.129 118.700 0.206 0.000 2.104 4 N HA -0.203 4.537 4.740 0.000 0.000 0.190 4 N C 1.858 177.409 175.510 0.069 0.000 1.024 4 N CA 1.673 54.794 53.050 0.118 0.000 0.853 4 N CB -0.590 37.945 38.487 0.081 0.000 1.008 4 N HN 0.104 nan 8.380 nan 0.000 0.424 5 A N 1.076 123.915 122.820 0.032 0.000 1.898 5 A HA -0.046 4.274 4.320 0.000 0.000 0.216 5 A C 2.161 179.743 177.584 -0.003 0.000 1.181 5 A CA 0.903 52.941 52.037 0.000 0.000 0.620 5 A CB -0.670 18.313 19.000 -0.029 0.000 0.819 5 A HN 0.176 nan 8.150 nan 0.000 0.442 6 L N -1.043 120.172 121.223 -0.013 0.000 2.046 6 L HA -0.212 4.128 4.340 0.000 0.000 0.208 6 L C 2.914 179.820 176.870 0.060 0.000 1.077 6 L CA 1.545 56.388 54.840 0.004 0.000 0.747 6 L CB -0.454 41.590 42.059 -0.025 0.000 0.896 6 L HN 0.379 nan 8.230 nan 0.000 0.432 7 R N -0.228 120.332 120.500 0.100 0.000 2.081 7 R HA -0.144 4.196 4.340 0.000 0.000 0.235 7 R C 2.616 178.940 176.300 0.040 0.000 1.131 7 R CA 1.710 57.859 56.100 0.082 0.000 0.960 7 R CB -0.438 29.915 30.300 0.089 0.000 0.856 7 R HN 0.478 nan 8.270 nan 0.000 0.436 8 S N 1.086 116.805 115.700 0.031 0.000 2.382 8 S HA -0.113 4.357 4.470 0.000 0.000 0.228 8 S C 1.769 176.374 174.600 0.009 0.000 1.027 8 S CA 0.840 59.048 58.200 0.014 0.000 0.991 8 S CB -0.104 63.102 63.200 0.011 0.000 0.823 8 S HN 0.204 nan 8.310 nan 0.000 0.469 9 K N 1.824 122.231 120.400 0.011 0.000 2.057 9 K HA 0.072 4.392 4.320 0.000 0.000 0.207 9 K C 2.600 179.209 176.600 0.015 0.000 1.049 9 K CA 1.195 57.488 56.287 0.010 0.000 0.931 9 K CB -0.709 31.793 32.500 0.003 0.000 0.714 9 K HN 0.509 nan 8.250 nan 0.000 0.440 10 A N 1.804 124.636 122.820 0.019 0.000 1.877 10 A HA -0.146 4.174 4.320 0.000 0.000 0.216 10 A C 2.211 179.796 177.584 0.001 0.000 1.186 10 A CA 1.281 53.330 52.037 0.019 0.000 0.620 10 A CB -0.606 18.413 19.000 0.031 0.000 0.822 10 A HN 0.173 nan 8.150 nan 0.000 0.443 11 I N -0.711 119.854 120.570 -0.008 0.000 2.226 11 I HA -0.268 3.902 4.170 0.000 0.000 0.245 11 I C 2.567 178.659 176.117 -0.042 0.000 1.100 11 I CA 1.807 63.089 61.300 -0.031 0.000 1.374 11 I CB -0.378 37.604 38.000 -0.030 0.000 1.057 11 I HN 0.533 nan 8.210 nan 0.000 0.413 12 E N 0.690 120.876 120.200 -0.024 0.000 2.058 12 E HA -0.256 4.094 4.350 0.000 0.000 0.194 12 E C 2.319 178.906 176.600 -0.022 0.000 0.997 12 E CA 1.656 58.041 56.400 -0.025 0.000 0.801 12 E CB 0.018 29.722 29.700 0.007 0.000 0.746 12 E HN 0.279 nan 8.360 nan 0.000 0.450 13 V N 0.802 120.733 119.914 0.029 0.000 2.667 13 V HA -0.190 3.930 4.120 0.000 0.000 0.252 13 V C 2.264 178.383 176.094 0.041 0.000 1.065 13 V CA 2.066 64.422 62.300 0.094 0.000 1.083 13 V CB -0.333 31.542 31.823 0.087 0.000 0.692 13 V HN 0.521 nan 8.190 nan 0.000 0.468 14 S N 0.186 115.875 115.700 -0.018 0.000 2.442 14 S HA -0.194 4.276 4.470 0.000 0.000 0.236 14 S C 1.947 176.488 174.600 -0.098 0.000 1.007 14 S CA 0.785 58.958 58.200 -0.044 0.000 0.965 14 S CB -0.550 62.611 63.200 -0.066 0.000 0.773 14 S HN 0.587 nan 8.310 nan 0.000 0.504 15 R N 1.014 121.398 120.500 -0.193 0.000 2.193 15 R HA 0.009 4.349 4.340 0.000 0.000 0.229 15 R C 1.156 177.245 176.300 -0.352 0.000 1.110 15 R CA 1.149 57.065 56.100 -0.307 0.000 0.988 15 R CB -0.906 29.139 30.300 -0.424 0.000 0.871 15 R HN 0.687 nan 8.270 nan 0.000 0.458 16 H N -0.335 118.738 119.070 0.006 0.000 2.529 16 H HA 0.319 4.875 4.556 0.000 0.000 0.277 16 H C 0.443 175.801 175.328 0.049 0.000 1.004 16 H CA -0.020 56.043 56.048 0.025 0.000 1.167 16 H CB 0.021 29.796 29.762 0.021 0.000 1.445 16 H HN 0.044 nan 8.280 nan 0.000 0.554 17 A N 1.138 124.015 122.820 0.095 0.000 2.561 17 A HA -0.069 4.251 4.320 0.000 0.000 0.234 17 A C -0.548 177.116 177.584 0.134 0.000 1.055 17 A CA 0.232 52.326 52.037 0.095 0.000 0.756 17 A CB -0.366 18.649 19.000 0.025 0.000 0.986 17 A HN 0.454 nan 8.150 nan 0.000 0.505 18 Y N 2.202 122.522 120.300 0.035 0.000 2.841 18 Y HA 0.482 5.032 4.550 0.000 0.000 0.329 18 Y C 0.426 176.345 175.900 0.033 0.000 1.062 18 Y CA -0.169 57.948 58.100 0.028 0.000 1.281 18 Y CB 0.377 38.861 38.460 0.040 0.000 1.147 18 Y HN 0.716 nan 8.280 nan 0.000 0.521 19 A N 7.505 130.165 122.820 -0.267 0.000 3.253 19 A HA 0.383 4.703 4.320 0.000 0.000 0.290 19 A C -2.308 175.100 177.584 -0.293 0.000 0.950 19 A CA -0.942 50.978 52.037 -0.195 0.000 0.986 19 A CB 0.102 19.079 19.000 -0.039 0.000 1.104 19 A HN 0.536 nan 8.150 nan 0.000 0.481 20 P HA -0.065 nan 4.420 nan 0.000 0.231 20 P C 0.593 177.596 177.300 -0.495 0.000 1.168 20 P CA 0.969 63.733 63.100 -0.560 0.000 0.779 20 P CB 0.045 31.269 31.700 -0.793 0.000 0.844 21 Y N 1.362 121.548 120.300 -0.191 0.000 2.201 21 Y HA -0.076 4.474 4.550 0.000 0.000 0.292 21 Y C 2.960 178.793 175.900 -0.111 0.000 1.119 21 Y CA 1.778 59.793 58.100 -0.140 0.000 1.127 21 Y CB -1.158 37.125 38.460 -0.295 0.000 1.019 21 Y HN 0.033 nan 8.280 nan 0.000 0.514 22 S N -0.971 114.734 115.700 0.008 0.000 2.446 22 S HA 0.157 4.627 4.470 0.000 0.000 0.225 22 S C 1.929 176.564 174.600 0.058 0.000 1.016 22 S CA 0.437 58.652 58.200 0.025 0.000 0.943 22 S CB -0.559 62.656 63.200 0.024 0.000 0.786 22 S HN 0.622 nan 8.310 nan 0.000 0.508 23 G N 0.932 109.739 108.800 0.011 0.000 2.258 23 G HA2 -0.303 3.658 3.960 0.000 0.000 0.274 23 G HA3 -0.303 3.658 3.960 0.000 0.000 0.274 23 G C -0.205 174.744 174.900 0.081 0.000 1.021 23 G CA 0.500 45.605 45.100 0.009 0.000 0.798 23 G HN 0.681 nan 8.290 nan 0.000 0.507 24 F N 2.542 122.458 119.950 -0.057 0.000 2.363 24 F HA 0.495 5.022 4.527 0.000 0.000 0.366 24 F C -1.915 173.861 175.800 -0.039 0.000 1.083 24 F CA -2.641 55.334 58.000 -0.041 0.000 1.176 24 F CB 1.682 40.663 39.000 -0.032 0.000 1.432 24 F HN -0.008 nan 8.300 nan 0.000 0.482 25 P HA 0.250 nan 4.420 nan 0.000 0.279 25 P C -1.125 176.059 177.300 -0.194 0.000 1.239 25 P CA -0.061 62.960 63.100 -0.132 0.000 0.789 25 P CB 2.245 33.865 31.700 -0.134 0.000 0.933 26 V N 2.084 121.966 119.914 -0.055 0.000 2.789 26 V HA 0.756 4.876 4.120 0.000 0.000 0.311 26 V C 0.514 176.607 176.094 -0.001 0.000 1.073 26 V CA -0.532 61.752 62.300 -0.027 0.000 0.921 26 V CB 2.251 34.119 31.823 0.075 0.000 1.009 26 V HN 0.824 nan 8.190 nan 0.000 0.426 27 G N 1.749 110.545 108.800 -0.007 0.000 2.519 27 G HA2 0.866 4.826 3.960 0.000 0.000 0.307 27 G HA3 0.866 4.826 3.960 0.000 0.000 0.307 27 G C -1.088 173.827 174.900 0.024 0.000 1.266 27 G CA -0.331 44.776 45.100 0.012 0.000 0.970 27 G HN 1.205 nan 8.290 nan 0.000 0.481 28 A N -0.336 122.503 122.820 0.033 0.000 2.486 28 A HA 0.965 5.285 4.320 0.000 0.000 0.300 28 A C -0.451 177.153 177.584 0.034 0.000 1.048 28 A CA -0.119 51.941 52.037 0.039 0.000 0.696 28 A CB 1.794 20.820 19.000 0.044 0.000 1.278 28 A HN 2.169 nan 8.150 nan 0.000 0.405 29 A N 0.521 123.363 122.820 0.037 0.000 2.449 29 A HA 0.955 5.275 4.320 0.000 0.000 0.302 29 A C -0.392 177.201 177.584 0.015 0.000 1.048 29 A CA 0.055 52.103 52.037 0.019 0.000 0.708 29 A CB 1.472 20.480 19.000 0.013 0.000 1.274 29 A HN 2.531 nan 8.150 nan 0.000 0.410 30 A N 1.183 123.997 122.820 -0.009 0.000 2.449 30 A HA 0.696 5.016 4.320 0.000 0.000 0.302 30 A C -1.184 176.367 177.584 -0.056 0.000 1.048 30 A CA -0.501 51.523 52.037 -0.023 0.000 0.708 30 A CB 1.195 20.195 19.000 -0.001 0.000 1.274 30 A HN 1.729 nan 8.150 nan 0.000 0.410 31 L N 2.667 123.837 121.223 -0.088 0.000 2.326 31 L HA 0.639 4.979 4.340 0.000 0.000 0.278 31 L C -0.457 176.373 176.870 -0.067 0.000 1.092 31 L CA 0.150 54.932 54.840 -0.098 0.000 0.810 31 L CB 1.264 43.231 42.059 -0.154 0.000 1.153 31 L HN 0.480 nan 8.230 nan 0.000 0.439 32 V N 4.091 123.969 119.914 -0.061 0.000 2.732 32 V HA 0.286 4.406 4.120 0.000 0.000 0.310 32 V C 0.534 176.602 176.094 -0.044 0.000 1.053 32 V CA -0.327 61.943 62.300 -0.051 0.000 0.957 32 V CB 1.602 33.389 31.823 -0.061 0.000 1.018 32 V HN 0.887 nan 8.190 nan 0.000 0.452 33 D N 1.508 121.889 120.400 -0.031 0.000 2.378 33 D HA -0.175 4.465 4.640 0.000 0.000 0.222 33 D C 0.942 177.227 176.300 -0.024 0.000 0.980 33 D CA 0.881 54.867 54.000 -0.023 0.000 0.907 33 D CB -0.189 40.605 40.800 -0.010 0.000 0.899 33 D HN 0.752 nan 8.370 nan 0.000 0.527 34 D N -1.083 119.300 120.400 -0.029 0.000 2.340 34 D HA 0.150 4.790 4.640 0.000 0.000 0.220 34 D C 1.719 178.001 176.300 -0.030 0.000 1.039 34 D CA 0.533 54.518 54.000 -0.026 0.000 0.866 34 D CB -0.157 40.627 40.800 -0.026 0.000 0.913 34 D HN 0.301 nan 8.370 nan 0.000 0.523 35 G N 0.241 109.019 108.800 -0.038 0.000 2.217 35 G HA2 -0.333 3.627 3.960 0.000 0.000 0.246 35 G HA3 -0.333 3.627 3.960 0.000 0.000 0.246 35 G C 0.433 175.306 174.900 -0.046 0.000 0.990 35 G CA -0.061 45.014 45.100 -0.042 0.000 0.627 35 G HN 0.467 nan 8.290 nan 0.000 0.522 36 R N 0.811 121.284 120.500 -0.044 0.000 2.694 36 R HA 0.495 4.835 4.340 0.000 0.000 0.268 36 R C 0.027 176.296 176.300 -0.052 0.000 1.061 36 R CA 0.777 56.851 56.100 -0.045 0.000 1.133 36 R CB 0.411 30.684 30.300 -0.045 0.000 1.020 36 R HN 0.163 nan 8.270 nan 0.000 0.475 37 T N 2.374 116.900 114.554 -0.048 0.000 2.794 37 T HA 0.396 4.746 4.350 0.000 0.000 0.280 37 T C -0.507 174.169 174.700 -0.040 0.000 0.987 37 T CA -0.767 61.304 62.100 -0.049 0.000 0.993 37 T CB 1.275 70.114 68.868 -0.048 0.000 0.939 37 T HN 0.400 nan 8.240 nan 0.000 0.449 38 V N 1.201 121.092 119.914 -0.039 0.000 2.815 38 V HA 0.991 5.111 4.120 0.000 0.000 0.314 38 V C 0.010 176.093 176.094 -0.018 0.000 1.064 38 V CA -0.869 61.411 62.300 -0.032 0.000 0.952 38 V CB 1.578 33.373 31.823 -0.046 0.000 1.020 38 V HN 0.994 nan 8.190 nan 0.000 0.439 39 T N -0.322 114.228 114.554 -0.008 0.000 2.887 39 T HA 0.977 5.327 4.350 0.000 0.000 0.292 39 T C -0.085 174.624 174.700 0.014 0.000 1.087 39 T CA -0.295 61.810 62.100 0.008 0.000 1.009 39 T CB 1.717 70.596 68.868 0.018 0.000 1.203 39 T HN 1.955 nan 8.240 nan 0.000 0.518 40 G N -0.759 108.058 108.800 0.027 0.000 2.632 40 G HA2 0.581 4.541 3.960 0.000 0.000 0.292 40 G HA3 0.581 4.541 3.960 0.000 0.000 0.292 40 G C -0.831 174.097 174.900 0.047 0.000 1.465 40 G CA -0.297 44.823 45.100 0.034 0.000 0.824 40 G HN 1.609 nan 8.290 nan 0.000 0.509 41 C N 0.354 119.689 119.300 0.058 0.000 2.994 41 C HA 0.873 5.333 4.460 0.000 0.000 0.304 41 C C 0.030 175.066 174.990 0.076 0.000 1.273 41 C CA -1.505 57.553 59.018 0.067 0.000 1.537 41 C CB 1.374 29.165 27.740 0.085 0.000 2.001 41 C HN 1.007 nan 8.230 nan 0.000 0.471 42 N N 0.605 119.353 118.700 0.081 0.000 2.479 42 N HA 0.388 5.128 4.740 0.000 0.000 0.257 42 N C -0.924 174.665 175.510 0.133 0.000 1.232 42 N CA -0.179 52.928 53.050 0.095 0.000 0.920 42 N CB 0.817 39.361 38.487 0.095 0.000 1.105 42 N HN 0.739 nan 8.380 nan 0.000 0.444 43 V N 0.961 120.962 119.914 0.145 0.000 2.445 43 V HA 0.210 4.330 4.120 0.000 0.000 0.283 43 V C 0.074 176.309 176.094 0.235 0.000 1.014 43 V CA -0.744 61.694 62.300 0.230 0.000 0.852 43 V CB 0.687 32.592 31.823 0.137 0.000 1.021 43 V HN 0.664 nan 8.190 nan 0.000 0.435 44 E N 3.164 123.555 120.200 0.317 0.000 2.369 44 E HA 0.357 4.707 4.350 0.000 0.000 0.255 44 E C -0.350 176.446 176.600 0.327 0.000 1.172 44 E CA -0.371 56.165 56.400 0.226 0.000 0.932 44 E CB 1.167 30.978 29.700 0.185 0.000 1.040 44 E HN 0.647 nan 8.360 nan 0.000 0.454 45 N N 0.157 118.921 118.700 0.106 0.000 2.321 45 N HA 0.071 4.811 4.740 0.000 0.000 0.290 45 N C 0.359 175.704 175.510 -0.276 0.000 1.212 45 N CA -0.341 52.754 53.050 0.075 0.000 0.767 45 N CB 2.159 40.675 38.487 0.048 0.000 1.494 45 N HN 0.263 nan 8.380 nan 0.000 0.479 46 V N 1.651 121.471 119.914 -0.156 0.000 2.469 46 V HA -0.094 4.026 4.120 0.000 0.000 0.251 46 V C 0.991 177.028 176.094 -0.096 0.000 1.064 46 V CA 1.675 63.824 62.300 -0.252 0.000 1.066 46 V CB -0.217 31.650 31.823 0.073 0.000 0.667 46 V HN 0.648 nan 8.190 nan 0.000 0.461 47 S N -0.758 114.929 115.700 -0.021 0.000 2.411 47 S HA 0.192 4.662 4.470 0.000 0.000 0.304 47 S C 0.667 175.318 174.600 0.084 0.000 1.098 47 S CA -0.530 57.681 58.200 0.019 0.000 1.068 47 S CB 0.078 63.284 63.200 0.010 0.000 1.032 47 S HN 0.494 nan 8.310 nan 0.000 0.511 48 Y N 3.808 124.015 120.300 -0.154 0.000 2.151 48 Y HA -0.064 4.486 4.550 -0.000 0.000 0.284 48 Y C 2.504 178.363 175.900 -0.070 0.000 1.166 48 Y CA 1.457 59.474 58.100 -0.138 0.000 1.163 48 Y CB -0.997 37.396 38.460 -0.111 0.000 0.974 48 Y HN 0.751 nan 8.280 nan 0.000 0.511 49 G N -0.817 108.049 108.800 0.109 0.000 2.776 49 G HA2 -0.016 3.944 3.960 0.000 0.000 0.209 49 G HA3 -0.016 3.944 3.960 0.000 0.000 0.209 49 G C 1.165 176.086 174.900 0.035 0.000 1.145 49 G CA 0.177 45.311 45.100 0.056 0.000 0.791 49 G HN 0.380 nan 8.290 nan 0.000 0.530 50 L N 0.667 121.910 121.223 0.033 0.000 2.667 50 L HA 0.270 4.610 4.340 0.000 0.000 0.232 50 L C 1.602 178.490 176.870 0.030 0.000 1.138 50 L CA -0.456 54.401 54.840 0.027 0.000 0.921 50 L CB 0.058 42.132 42.059 0.025 0.000 1.180 50 L HN 0.130 nan 8.230 nan 0.000 0.487 51 G N 1.178 109.992 108.800 0.023 0.000 2.491 51 G HA2 0.436 4.396 3.960 0.000 0.000 0.242 51 G HA3 0.436 4.396 3.960 0.000 0.000 0.242 51 G C -0.536 174.387 174.900 0.039 0.000 1.266 51 G CA -0.234 44.884 45.100 0.031 0.000 0.844 51 G HN 0.068 nan 8.290 nan 0.000 0.571 52 L N 1.170 122.426 121.223 0.054 0.000 2.322 52 L HA 0.328 4.668 4.340 0.000 0.000 0.281 52 L C 0.143 177.047 176.870 0.057 0.000 1.014 52 L CA -0.937 53.933 54.840 0.051 0.000 0.815 52 L CB 1.802 43.890 42.059 0.048 0.000 1.247 52 L HN 0.415 nan 8.230 nan 0.000 0.421 53 C N 1.375 120.706 119.300 0.052 0.000 2.520 53 C HA 0.357 4.817 4.460 0.000 0.000 0.376 53 C C 1.938 176.962 174.990 0.057 0.000 1.268 53 C CA -0.022 59.030 59.018 0.057 0.000 2.414 53 C CB 1.145 28.916 27.740 0.052 0.000 2.521 53 C HN 1.035 nan 8.230 nan 0.000 0.618 54 A N 1.405 124.262 122.820 0.061 0.000 1.917 54 A HA -0.179 4.141 4.320 0.000 0.000 0.219 54 A C 1.853 179.465 177.584 0.046 0.000 1.182 54 A CA 2.045 54.114 52.037 0.054 0.000 0.633 54 A CB -0.485 18.547 19.000 0.053 0.000 0.819 54 A HN 0.945 nan 8.150 nan 0.000 0.448 55 E N -0.755 119.475 120.200 0.049 0.000 2.106 55 E HA -0.131 4.219 4.350 0.000 0.000 0.192 55 E C 1.919 178.545 176.600 0.045 0.000 0.984 55 E CA 1.225 57.654 56.400 0.049 0.000 0.806 55 E CB -0.695 29.039 29.700 0.056 0.000 0.750 55 E HN 0.661 nan 8.360 nan 0.000 0.458 56 C N 0.783 120.110 119.300 0.046 0.000 2.429 56 C HA -0.098 4.362 4.460 0.000 0.000 0.277 56 C C 2.861 177.866 174.990 0.025 0.000 1.262 56 C CA 0.856 59.898 59.018 0.040 0.000 1.733 56 C CB -1.106 26.660 27.740 0.043 0.000 2.010 56 C HN 0.562 nan 8.230 nan 0.000 0.483 57 A N 0.096 122.932 122.820 0.027 0.000 1.933 57 A HA -0.115 4.205 4.320 0.000 0.000 0.218 57 A C 2.305 179.892 177.584 0.005 0.000 1.175 57 A CA 2.078 54.127 52.037 0.019 0.000 0.628 57 A CB -0.758 18.259 19.000 0.029 0.000 0.814 57 A HN 0.372 nan 8.150 nan 0.000 0.444 58 V N -0.501 119.418 119.914 0.007 0.000 2.343 58 V HA -0.233 3.887 4.120 0.000 0.000 0.247 58 V C 2.576 178.647 176.094 -0.039 0.000 1.051 58 V CA 2.067 64.362 62.300 -0.008 0.000 1.036 58 V CB -0.567 31.261 31.823 0.008 0.000 0.654 58 V HN 0.385 nan 8.190 nan 0.000 0.451 59 V N -1.233 118.657 119.914 -0.039 0.000 2.427 59 V HA -0.266 3.854 4.120 0.000 0.000 0.248 59 V C 2.496 178.542 176.094 -0.079 0.000 1.051 59 V CA 2.031 64.266 62.300 -0.107 0.000 1.048 59 V CB -0.603 31.154 31.823 -0.110 0.000 0.666 59 V HN 0.659 nan 8.190 nan 0.000 0.456 60 C N 0.269 119.552 119.300 -0.028 0.000 2.413 60 C HA -0.145 4.315 4.460 0.000 0.000 0.276 60 C C 3.073 178.059 174.990 -0.007 0.000 1.236 60 C CA 0.997 60.016 59.018 0.001 0.000 1.735 60 C CB -1.327 26.415 27.740 0.004 0.000 2.031 60 C HN 0.630 nan 8.230 nan 0.000 0.474 61 A N -0.018 122.783 122.820 -0.031 0.000 1.969 61 A HA -0.088 4.232 4.320 0.000 0.000 0.218 61 A C 2.015 179.552 177.584 -0.078 0.000 1.169 61 A CA 1.471 53.484 52.037 -0.040 0.000 0.635 61 A CB -0.596 18.383 19.000 -0.034 0.000 0.810 61 A HN 0.521 nan 8.150 nan 0.000 0.445 62 L N -0.556 120.584 121.223 -0.138 0.000 2.013 62 L HA -0.229 4.111 4.340 0.000 0.000 0.212 62 L C 2.324 178.991 176.870 -0.337 0.000 1.073 62 L CA 2.398 57.078 54.840 -0.267 0.000 0.753 62 L CB -0.712 41.109 42.059 -0.397 0.000 0.890 62 L HN 0.531 nan 8.230 nan 0.000 0.432 63 H N -1.149 117.879 119.070 -0.070 0.000 2.384 63 H HA 0.063 4.619 4.556 0.000 0.000 0.300 63 H C 2.433 177.742 175.328 -0.031 0.000 1.057 63 H CA 1.352 57.372 56.048 -0.047 0.000 1.370 63 H CB -0.363 29.365 29.762 -0.058 0.000 1.417 63 H HN 0.555 nan 8.280 nan 0.000 0.527 64 S N 0.391 116.128 115.700 0.061 0.000 2.399 64 S HA -0.085 4.385 4.470 0.000 0.000 0.231 64 S C 2.248 176.852 174.600 0.008 0.000 1.022 64 S CA 1.077 59.295 58.200 0.030 0.000 0.983 64 S CB -0.726 62.482 63.200 0.013 0.000 0.803 64 S HN 0.410 nan 8.310 nan 0.000 0.480 65 G N -0.097 108.694 108.800 -0.015 0.000 3.026 65 G HA2 0.456 4.416 3.960 0.000 0.000 0.208 65 G HA3 0.456 4.416 3.960 0.000 0.000 0.208 65 G C 0.892 175.778 174.900 -0.023 0.000 1.169 65 G CA 0.038 45.124 45.100 -0.024 0.000 0.788 65 G HN 1.322 nan 8.290 nan 0.000 0.533 66 G N -2.088 106.706 108.800 -0.010 0.000 2.227 66 G HA2 0.374 4.334 3.960 0.000 0.000 0.168 66 G HA3 0.374 4.334 3.960 0.000 0.000 0.168 66 G C 0.821 175.726 174.900 0.009 0.000 1.006 66 G CA 0.523 45.625 45.100 0.003 0.000 0.684 66 G HN 1.975 nan 8.290 nan 0.000 0.489 67 G N -1.099 107.680 108.800 -0.034 0.000 2.698 67 G HA2 0.528 4.488 3.960 0.000 0.000 0.225 67 G HA3 0.528 4.488 3.960 0.000 0.000 0.225 67 G C 0.973 175.812 174.900 -0.103 0.000 1.345 67 G CA 0.994 46.058 45.100 -0.061 0.000 0.871 67 G HN 2.666 nan 8.290 nan 0.000 0.540 68 G N -1.596 107.166 108.800 -0.062 0.000 2.316 68 G HA2 0.521 4.482 3.960 0.000 0.000 0.349 68 G HA3 0.521 4.482 3.960 0.000 0.000 0.349 68 G C -0.982 173.904 174.900 -0.023 0.000 1.274 68 G CA 0.173 45.251 45.100 -0.036 0.000 1.018 68 G HN 1.308 nan 8.290 nan 0.000 0.486 69 R N -0.436 120.060 120.500 -0.006 0.000 2.670 69 R HA 0.582 4.923 4.340 0.000 0.000 0.289 69 R C 0.000 176.305 176.300 0.008 0.000 0.965 69 R CA -0.884 55.231 56.100 0.025 0.000 0.899 69 R CB 1.433 31.753 30.300 0.034 0.000 1.173 69 R HN 0.545 nan 8.270 nan 0.000 0.456 70 L N 1.992 123.234 121.223 0.033 0.000 2.416 70 L HA 0.149 4.489 4.340 0.000 0.000 0.272 70 L C 1.302 178.191 176.870 0.031 0.000 1.161 70 L CA -0.241 54.614 54.840 0.025 0.000 0.845 70 L CB 0.718 42.809 42.059 0.053 0.000 1.119 70 L HN 0.357 nan 8.230 nan 0.000 0.464 71 V N 2.064 121.984 119.914 0.010 0.000 3.212 71 V HA 0.309 4.429 4.120 0.000 0.000 0.244 71 V C 0.579 176.694 176.094 0.034 0.000 1.151 71 V CA 0.817 63.126 62.300 0.015 0.000 1.119 71 V CB 0.777 32.589 31.823 -0.019 0.000 0.838 71 V HN 0.842 nan 8.190 nan 0.000 0.470 72 A N 0.227 123.050 122.820 0.004 0.000 2.547 72 A HA 0.797 5.117 4.320 0.000 0.000 0.297 72 A C -1.687 175.928 177.584 0.053 0.000 1.056 72 A CA -0.283 51.770 52.037 0.027 0.000 0.688 72 A CB 1.939 20.738 19.000 -0.334 0.000 1.282 72 A HN 0.199 nan 8.150 nan 0.000 0.400 73 L N 1.414 122.772 121.223 0.226 0.000 2.431 73 L HA 0.828 5.168 4.340 0.000 0.000 0.266 73 L C -0.573 176.487 176.870 0.318 0.000 0.978 73 L CA -0.175 54.779 54.840 0.191 0.000 0.822 73 L CB 2.187 44.327 42.059 0.135 0.000 1.310 73 L HN 0.732 nan 8.230 nan 0.000 0.409 74 S N 3.466 119.308 115.700 0.237 0.000 2.502 74 S HA 0.711 5.181 4.470 0.000 0.000 0.304 74 S C -1.130 173.535 174.600 0.108 0.000 1.097 74 S CA -0.463 57.869 58.200 0.220 0.000 1.045 74 S CB 0.858 64.215 63.200 0.261 0.000 1.019 74 S HN 0.722 nan 8.310 nan 0.000 0.481 75 C N 4.581 123.922 119.300 0.068 0.000 2.408 75 C HA 0.839 5.299 4.460 0.000 0.000 0.321 75 C C -0.052 174.950 174.990 0.020 0.000 1.245 75 C CA -0.831 58.212 59.018 0.040 0.000 1.523 75 C CB 0.289 28.049 27.740 0.033 0.000 2.178 75 C HN 0.759 nan 8.230 nan 0.000 0.488 76 V N 1.295 121.214 119.914 0.009 0.000 2.823 76 V HA 1.045 5.165 4.120 0.000 0.000 0.312 76 V C 0.089 176.150 176.094 -0.056 0.000 1.072 76 V CA -0.020 62.269 62.300 -0.019 0.000 0.937 76 V CB 1.388 33.198 31.823 -0.021 0.000 1.013 76 V HN 1.017 nan 8.190 nan 0.000 0.430 77 G N 2.212 110.955 108.800 -0.094 0.000 2.671 77 G HA2 0.638 4.598 3.960 0.000 0.000 0.275 77 G HA3 0.638 4.598 3.960 0.000 0.000 0.275 77 G C -1.984 172.737 174.900 -0.298 0.000 1.368 77 G CA -1.339 43.614 45.100 -0.245 0.000 1.044 77 G HN 0.581 nan 8.290 nan 0.000 0.543 78 P HA -0.054 nan 4.420 nan 0.000 0.216 78 P C 0.992 178.179 177.300 -0.187 0.000 1.150 78 P CA 1.531 64.422 63.100 -0.347 0.000 0.837 78 P CB 0.155 31.596 31.700 -0.431 0.000 0.786 79 D N -2.151 118.163 120.400 -0.144 0.000 2.328 79 D HA 0.101 4.741 4.640 0.000 0.000 0.226 79 D C 1.381 177.640 176.300 -0.068 0.000 1.066 79 D CA 0.433 54.384 54.000 -0.082 0.000 0.861 79 D CB -0.940 39.830 40.800 -0.051 0.000 0.912 79 D HN 0.215 nan 8.370 nan 0.000 0.521 80 G N -0.581 108.170 108.800 -0.082 0.000 2.179 80 G HA2 -0.206 3.754 3.960 0.000 0.000 0.260 80 G HA3 -0.206 3.754 3.960 0.000 0.000 0.260 80 G C 0.695 175.568 174.900 -0.045 0.000 0.977 80 G CA 0.122 45.186 45.100 -0.059 0.000 0.641 80 G HN 0.809 nan 8.290 nan 0.000 0.533 81 G N -0.609 108.163 108.800 -0.046 0.000 2.527 81 G HA2 0.549 4.509 3.960 0.000 0.000 0.248 81 G HA3 0.549 4.509 3.960 0.000 0.000 0.248 81 G C 0.366 175.245 174.900 -0.034 0.000 1.231 81 G CA 0.244 45.321 45.100 -0.039 0.000 0.838 81 G HN 0.929 nan 8.290 nan 0.000 0.570 82 V N 2.031 121.920 119.914 -0.042 0.000 2.637 82 V HA 0.226 4.346 4.120 0.000 0.000 0.296 82 V C 0.561 176.629 176.094 -0.044 0.000 1.046 82 V CA 0.100 62.374 62.300 -0.044 0.000 1.066 82 V CB 0.800 32.582 31.823 -0.069 0.000 0.968 82 V HN 0.449 nan 8.190 nan 0.000 0.483 83 L N 5.086 126.291 121.223 -0.030 0.000 2.342 83 L HA 0.558 4.898 4.340 0.000 0.000 0.271 83 L C -0.145 176.690 176.870 -0.058 0.000 1.008 83 L CA -0.775 54.058 54.840 -0.012 0.000 0.818 83 L CB 1.932 44.025 42.059 0.056 0.000 1.296 83 L HN 0.440 nan 8.230 nan 0.000 0.427 84 M N 2.509 122.067 119.600 -0.070 0.000 2.200 84 M HA 0.294 4.774 4.480 0.000 0.000 0.355 84 M C -2.170 174.114 176.300 -0.027 0.000 1.283 84 M CA -1.970 53.277 55.300 -0.089 0.000 1.124 84 M CB -0.135 32.414 32.600 -0.086 0.000 1.625 84 M HN 0.151 nan 8.290 nan 0.000 0.463 85 P HA 0.058 nan 4.420 nan 0.000 0.267 85 P C -0.213 177.095 177.300 0.013 0.000 1.200 85 P CA -0.417 62.691 63.100 0.014 0.000 0.772 85 P CB 0.215 31.931 31.700 0.026 0.000 0.855 86 C N 1.094 120.405 119.300 0.018 0.000 2.758 86 C HA 0.356 4.816 4.460 0.000 0.000 0.371 86 C C 2.253 177.255 174.990 0.020 0.000 1.342 86 C CA 0.472 59.498 59.018 0.012 0.000 2.257 86 C CB -0.681 27.065 27.740 0.009 0.000 2.621 86 C HN 0.766 nan 8.230 nan 0.000 0.730 87 G N 0.501 109.310 108.800 0.016 0.000 2.422 87 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 87 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 87 G C 1.786 176.705 174.900 0.031 0.000 1.146 87 G CA 0.772 45.886 45.100 0.022 0.000 0.769 87 G HN 0.942 nan 8.290 nan 0.000 0.547 88 R N 0.343 120.860 120.500 0.028 0.000 2.080 88 R HA -0.110 4.230 4.340 0.000 0.000 0.236 88 R C 2.485 178.817 176.300 0.053 0.000 1.137 88 R CA 1.907 58.029 56.100 0.038 0.000 0.943 88 R CB -1.188 29.131 30.300 0.032 0.000 0.846 88 R HN 0.360 nan 8.270 nan 0.000 0.431 89 C N 0.348 119.678 119.300 0.050 0.000 2.422 89 C HA 0.020 4.480 4.460 0.000 0.000 0.279 89 C C 2.783 177.813 174.990 0.068 0.000 1.305 89 C CA 0.566 59.620 59.018 0.061 0.000 1.757 89 C CB -0.987 26.786 27.740 0.054 0.000 1.962 89 C HN 0.514 nan 8.230 nan 0.000 0.499 90 R N 0.413 120.948 120.500 0.057 0.000 2.081 90 R HA -0.192 4.148 4.340 0.000 0.000 0.235 90 R C 2.268 178.610 176.300 0.070 0.000 1.131 90 R CA 1.655 57.791 56.100 0.060 0.000 0.960 90 R CB -0.396 29.934 30.300 0.050 0.000 0.856 90 R HN 0.474 nan 8.270 nan 0.000 0.436 91 Q N 0.610 120.453 119.800 0.072 0.000 2.084 91 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 91 Q C 1.982 178.036 176.000 0.089 0.000 0.978 91 Q CA 1.542 57.395 55.803 0.084 0.000 0.844 91 Q CB -0.037 28.757 28.738 0.093 0.000 0.898 91 Q HN 0.128 nan 8.270 nan 0.000 0.426 92 V N 0.333 120.310 119.914 0.105 0.000 2.295 92 V HA -0.251 3.869 4.120 0.000 0.000 0.246 92 V C 2.262 178.478 176.094 0.204 0.000 1.049 92 V CA 1.735 64.127 62.300 0.154 0.000 1.024 92 V CB -0.594 31.318 31.823 0.148 0.000 0.648 92 V HN 0.379 nan 8.190 nan 0.000 0.447 93 L N -0.698 120.619 121.223 0.156 0.000 2.131 93 L HA -0.191 4.149 4.340 0.000 0.000 0.210 93 L C 2.443 179.381 176.870 0.112 0.000 1.092 93 L CA 1.137 56.072 54.840 0.157 0.000 0.759 93 L CB -0.615 41.512 42.059 0.114 0.000 0.903 93 L HN 0.337 nan 8.230 nan 0.000 0.435 94 L N 0.323 121.587 121.223 0.068 0.000 2.079 94 L HA -0.240 4.100 4.340 0.000 0.000 0.210 94 L C 2.408 179.256 176.870 -0.036 0.000 1.081 94 L CA 1.806 56.663 54.840 0.028 0.000 0.752 94 L CB -0.375 41.701 42.059 0.029 0.000 0.896 94 L HN 0.224 nan 8.230 nan 0.000 0.433 95 E N -1.701 118.431 120.200 -0.114 0.000 2.204 95 E HA -0.192 4.158 4.350 0.000 0.000 0.194 95 E C 1.549 177.837 176.600 -0.520 0.000 0.989 95 E CA 1.288 57.479 56.400 -0.348 0.000 0.824 95 E CB 0.034 29.442 29.700 -0.486 0.000 0.756 95 E HN 0.665 nan 8.360 nan 0.000 0.477 96 H N -2.945 116.171 119.070 0.077 0.000 2.827 96 H HA 0.323 4.880 4.556 0.000 0.000 0.269 96 H C 1.246 176.605 175.328 0.053 0.000 1.031 96 H CA 0.813 56.914 56.048 0.088 0.000 1.202 96 H CB 1.431 31.263 29.762 0.117 0.000 1.511 96 H HN 0.263 nan 8.280 nan 0.000 0.517 97 G N -0.204 108.659 108.800 0.106 0.000 2.958 97 G HA2 0.373 4.333 3.960 0.000 0.000 0.225 97 G HA3 0.373 4.333 3.960 0.000 0.000 0.225 97 G C 0.718 175.649 174.900 0.052 0.000 1.036 97 G CA 0.259 45.407 45.100 0.080 0.000 0.880 97 G HN 0.599 nan 8.290 nan 0.000 0.557 98 G N 0.812 109.631 108.800 0.032 0.000 2.855 98 G HA2 -0.138 3.822 3.960 0.000 0.000 0.352 98 G HA3 -0.138 3.822 3.960 0.000 0.000 0.352 98 G C -0.986 173.935 174.900 0.034 0.000 1.415 98 G CA -0.070 45.043 45.100 0.021 0.000 0.871 98 G HN 0.120 nan 8.290 nan 0.000 0.543 99 P HA -0.058 nan 4.420 nan 0.000 0.222 99 P C 1.411 178.738 177.300 0.045 0.000 1.147 99 P CA 1.894 65.016 63.100 0.035 0.000 0.790 99 P CB -0.002 31.713 31.700 0.025 0.000 0.780 100 E N -0.030 120.197 120.200 0.045 0.000 2.481 100 E HA -0.047 4.303 4.350 0.000 0.000 0.195 100 E C 0.844 177.489 176.600 0.074 0.000 1.047 100 E CA -0.244 56.188 56.400 0.053 0.000 0.867 100 E CB -0.925 28.801 29.700 0.044 0.000 0.858 100 E HN 0.161 nan 8.360 nan 0.000 0.513 101 L N 2.180 123.450 121.223 0.078 0.000 2.578 101 L HA 0.032 4.372 4.340 0.000 0.000 0.279 101 L C -0.341 176.613 176.870 0.138 0.000 1.227 101 L CA 0.278 55.179 54.840 0.102 0.000 0.900 101 L CB 0.140 42.257 42.059 0.097 0.000 1.144 101 L HN 0.056 nan 8.230 nan 0.000 0.496 102 L N 6.517 127.856 121.223 0.193 0.000 2.290 102 L HA 0.361 4.701 4.340 0.000 0.000 0.284 102 L C -0.231 176.843 176.870 0.341 0.000 1.078 102 L CA -0.409 54.597 54.840 0.277 0.000 0.815 102 L CB 0.905 43.218 42.059 0.423 0.000 1.162 102 L HN 0.503 nan 8.230 nan 0.000 0.435 103 I N 2.562 123.279 120.570 0.245 0.000 2.339 103 I HA 0.193 4.363 4.170 0.000 0.000 0.290 103 I C 0.080 176.255 176.117 0.097 0.000 0.994 103 I CA -0.519 60.896 61.300 0.192 0.000 1.191 103 I CB 1.385 39.462 38.000 0.128 0.000 1.343 103 I HN 0.496 nan 8.210 nan 0.000 0.458 104 D N 5.664 126.065 120.400 0.002 0.000 2.455 104 D HA 0.116 4.756 4.640 0.000 0.000 0.241 104 D C -0.618 175.606 176.300 -0.127 0.000 1.138 104 D CA 0.810 54.662 54.000 -0.247 0.000 0.877 104 D CB 0.427 41.214 40.800 -0.022 0.000 1.187 104 D HN 0.389 nan 8.370 nan 0.000 0.451 105 H N 0.593 119.492 119.070 -0.285 0.000 2.895 105 H HA 0.515 5.071 4.556 0.000 0.000 0.373 105 H C 0.754 175.943 175.328 -0.232 0.000 1.174 105 H CA -0.218 55.718 56.048 -0.187 0.000 1.144 105 H CB 1.724 31.404 29.762 -0.136 0.000 1.793 105 H HN 0.285 nan 8.280 nan 0.000 0.551 106 A N 0.623 123.364 122.820 -0.131 0.000 1.940 106 A HA -0.243 4.077 4.320 0.000 0.000 0.221 106 A C 0.985 178.334 177.584 -0.393 0.000 1.190 106 A CA 1.909 53.748 52.037 -0.329 0.000 0.647 106 A CB -0.500 18.189 19.000 -0.519 0.000 0.821 106 A HN 0.769 nan 8.150 nan 0.000 0.457 107 H N -1.198 117.850 119.070 -0.036 0.000 2.520 107 H HA 0.416 4.972 4.556 0.000 0.000 0.284 107 H C 0.857 176.115 175.328 -0.118 0.000 1.037 107 H CA 0.647 56.656 56.048 -0.064 0.000 1.168 107 H CB -0.134 29.598 29.762 -0.049 0.000 1.497 107 H HN 0.692 nan 8.280 nan 0.000 0.547 108 G N 1.713 110.443 108.800 -0.116 0.000 2.335 108 G HA2 -0.075 3.885 3.960 0.000 0.000 0.592 108 G HA3 -0.075 3.885 3.960 0.000 0.000 0.592 108 G C -3.256 171.434 174.900 -0.350 0.000 1.442 108 G CA -1.198 43.750 45.100 -0.252 0.000 0.976 108 G HN -0.121 nan 8.290 nan 0.000 0.652 109 P HA 0.603 nan 4.420 nan 0.000 0.274 109 P C 0.026 177.144 177.300 -0.303 0.000 1.231 109 P CA 0.074 62.910 63.100 -0.439 0.000 0.790 109 P CB 1.013 32.325 31.700 -0.647 0.000 0.951 110 R N 1.798 122.160 120.500 -0.231 0.000 2.837 110 R HA 0.694 5.034 4.340 0.000 0.000 0.271 110 R C -2.816 173.513 176.300 0.049 0.000 0.993 110 R CA -2.006 53.986 56.100 -0.179 0.000 0.931 110 R CB -0.223 29.825 30.300 -0.420 0.000 1.206 110 R HN 0.436 nan 8.270 nan 0.000 0.474 111 P HA 0.146 nan 4.420 nan 0.000 0.275 111 P C 0.505 177.860 177.300 0.091 0.000 1.228 111 P CA -0.528 62.616 63.100 0.074 0.000 0.786 111 P CB 0.923 32.652 31.700 0.047 0.000 0.927 112 L N 3.980 125.260 121.223 0.095 0.000 2.191 112 L HA -0.167 4.173 4.340 0.000 0.000 0.212 112 L C 2.588 179.499 176.870 0.068 0.000 1.103 112 L CA 1.723 56.615 54.840 0.088 0.000 0.769 112 L CB -1.017 41.090 42.059 0.081 0.000 0.908 112 L HN 0.352 nan 8.230 nan 0.000 0.438 113 R N -0.722 119.812 120.500 0.056 0.000 2.159 113 R HA -0.187 4.153 4.340 0.000 0.000 0.237 113 R C 1.789 178.115 176.300 0.044 0.000 1.131 113 R CA 1.803 57.929 56.100 0.044 0.000 0.982 113 R CB -0.841 29.479 30.300 0.034 0.000 0.868 113 R HN 0.464 nan 8.270 nan 0.000 0.453 114 E N 0.871 121.100 120.200 0.048 0.000 2.204 114 E HA -0.056 4.294 4.350 0.000 0.000 0.194 114 E C 1.804 178.439 176.600 0.059 0.000 0.989 114 E CA 0.984 57.412 56.400 0.047 0.000 0.824 114 E CB 0.044 29.768 29.700 0.041 0.000 0.756 114 E HN 0.409 nan 8.360 nan 0.000 0.477 115 L N -0.130 121.135 121.223 0.070 0.000 2.446 115 L HA 0.093 4.433 4.340 0.000 0.000 0.219 115 L C 0.536 177.437 176.870 0.051 0.000 1.116 115 L CA 0.095 54.974 54.840 0.066 0.000 0.844 115 L CB 0.548 42.649 42.059 0.070 0.000 0.970 115 L HN 0.063 nan 8.230 nan 0.000 0.457 116 L N 1.197 122.450 121.223 0.050 0.000 2.448 116 L HA 0.412 4.752 4.340 0.000 0.000 0.257 116 L C -2.509 174.389 176.870 0.046 0.000 1.504 116 L CA -1.301 53.568 54.840 0.048 0.000 0.852 116 L CB 0.860 42.951 42.059 0.054 0.000 1.051 116 L HN -0.224 nan 8.230 nan 0.000 0.518 117 P HA 0.258 nan 4.420 nan 0.000 0.274 117 P C -0.520 176.803 177.300 0.039 0.000 1.237 117 P CA 0.171 63.292 63.100 0.035 0.000 0.793 117 P CB 0.640 32.358 31.700 0.030 0.000 0.977 118 D N -1.878 118.542 120.400 0.034 0.000 2.701 118 D HA -0.168 4.472 4.640 0.000 0.000 0.235 118 D C 0.165 176.498 176.300 0.055 0.000 1.155 118 D CA 1.221 55.243 54.000 0.037 0.000 0.649 118 D CB -1.558 39.264 40.800 0.037 0.000 1.050 118 D HN 0.591 nan 8.370 nan 0.000 0.425 119 A N 0.348 123.199 122.820 0.052 0.000 2.477 119 A HA 0.340 4.660 4.320 0.000 0.000 0.246 119 A C 0.461 178.106 177.584 0.102 0.000 1.078 119 A CA -0.368 51.716 52.037 0.080 0.000 0.770 119 A CB 0.110 19.146 19.000 0.060 0.000 1.011 119 A HN 0.256 nan 8.150 nan 0.000 0.494 120 F N 2.636 122.588 119.950 0.004 0.000 2.623 120 F HA 0.346 4.873 4.527 0.000 0.000 0.381 120 F C 0.846 176.645 175.800 -0.001 0.000 1.081 120 F CA 1.702 59.704 58.000 0.002 0.000 1.293 120 F CB 0.076 39.078 39.000 0.003 0.000 1.006 120 F HN 0.872 nan 8.300 nan 0.000 0.578 121 G N 0.000 108.406 108.800 -0.656 0.000 5.446 121 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 121 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 121 G CA 0.000 44.782 45.100 -0.529 0.000 0.502 121 G HN 0.000 nan 8.290 nan 0.000 0.925