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 3cg0_1_D DATA FIRST_RESID 6 DATA SEQUENCE DLPGVLIVED GRLAAATLRI QLESLGYDVL GVFDNGEEAV RCAPDLRPDI DATA SEQUENCE ALVDIMLCGA LDGVETAARL AAGCNLPIIF ITSSQDVETF QRAKRVNPFG DATA SEQUENCE YLAKPVAADT LHRSIEMAIH KKKLEE 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.302 176.300 0.004 0.000 2.045 6 D CA 0.000 54.001 54.000 0.001 0.000 0.868 6 D CB 0.000 40.806 40.800 0.009 0.000 0.688 7 L N 3.157 124.373 121.223 -0.012 0.000 2.315 7 L HA 0.426 4.763 4.340 -0.005 0.000 0.283 7 L C -1.877 175.044 176.870 0.085 0.000 1.089 7 L CA -1.284 53.545 54.840 -0.017 0.000 0.833 7 L CB 0.317 42.296 42.059 -0.134 0.000 1.170 7 L HN 0.237 nan 8.230 nan 0.000 0.442 8 P HA 0.044 nan 4.420 nan 0.000 0.269 8 P C -0.106 177.288 177.300 0.158 0.000 1.217 8 P CA -0.292 62.901 63.100 0.154 0.000 0.783 8 P CB 0.496 32.288 31.700 0.154 0.000 0.898 9 G N 0.587 109.435 108.800 0.079 0.000 2.320 9 G HA2 0.483 4.440 3.960 -0.005 0.000 0.300 9 G HA3 0.483 4.440 3.960 -0.005 0.000 0.300 9 G C -0.827 174.089 174.900 0.026 0.000 1.126 9 G CA -0.346 44.789 45.100 0.060 0.000 0.896 9 G HN 0.337 nan 8.290 nan 0.000 0.436 10 V N 3.489 123.413 119.914 0.017 0.000 2.417 10 V HA 0.410 4.527 4.120 -0.005 0.000 0.291 10 V C -0.059 176.039 176.094 0.007 0.000 1.024 10 V CA -0.874 61.408 62.300 -0.029 0.000 0.861 10 V CB 1.456 33.220 31.823 -0.099 0.000 0.985 10 V HN 0.640 nan 8.190 nan 0.000 0.436 11 L N 5.925 127.157 121.223 0.016 0.000 2.295 11 L HA 0.606 4.943 4.340 -0.005 0.000 0.285 11 L C -0.463 176.448 176.870 0.069 0.000 1.035 11 L CA 0.120 55.007 54.840 0.079 0.000 0.806 11 L CB 1.076 43.191 42.059 0.093 0.000 1.214 11 L HN 0.525 nan 8.230 nan 0.000 0.426 12 I N 5.544 126.183 120.570 0.114 0.000 2.362 12 I HA 0.341 4.508 4.170 -0.005 0.000 0.289 12 I C -0.871 175.351 176.117 0.176 0.000 0.994 12 I CA -0.855 60.500 61.300 0.092 0.000 1.158 12 I CB 1.667 39.694 38.000 0.045 0.000 1.315 12 I HN 0.188 nan 8.210 nan 0.000 0.451 13 V N 5.036 125.030 119.914 0.134 0.000 2.304 13 V HA 0.433 4.550 4.120 -0.005 0.000 0.278 13 V C -0.423 175.736 176.094 0.109 0.000 1.018 13 V CA -0.422 61.972 62.300 0.157 0.000 0.814 13 V CB 0.934 32.817 31.823 0.101 0.000 1.021 13 V HN 0.746 nan 8.190 nan 0.000 0.440 14 E N 3.247 123.508 120.200 0.101 0.000 2.294 14 E HA 0.337 4.684 4.350 -0.005 0.000 0.272 14 E C 0.085 176.722 176.600 0.061 0.000 0.896 14 E CA -0.464 55.981 56.400 0.074 0.000 0.802 14 E CB 1.662 31.398 29.700 0.060 0.000 1.267 14 E HN 0.573 nan 8.360 nan 0.000 0.406 15 D N 2.525 122.958 120.400 0.056 0.000 2.348 15 D HA 0.102 4.739 4.640 -0.005 0.000 0.211 15 D C 0.683 177.002 176.300 0.032 0.000 0.998 15 D CA 0.069 54.095 54.000 0.043 0.000 0.873 15 D CB 0.028 40.852 40.800 0.041 0.000 0.925 15 D HN 0.397 nan 8.370 nan 0.000 0.524 16 G N 1.634 110.454 108.800 0.033 0.000 2.365 16 G HA2 0.180 4.137 3.960 -0.005 0.000 0.293 16 G HA3 0.180 4.137 3.960 -0.005 0.000 0.293 16 G C 1.189 176.103 174.900 0.024 0.000 1.128 16 G CA -0.723 44.393 45.100 0.027 0.000 0.971 16 G HN 0.110 nan 8.290 nan 0.000 0.422 17 R N 2.677 123.188 120.500 0.018 0.000 2.189 17 R HA -0.065 4.272 4.340 -0.005 0.000 0.223 17 R C 1.536 177.843 176.300 0.012 0.000 1.092 17 R CA 0.490 56.598 56.100 0.013 0.000 0.989 17 R CB -0.483 29.822 30.300 0.009 0.000 0.876 17 R HN 0.514 nan 8.270 nan 0.000 0.457 18 L N 0.986 122.218 121.223 0.015 0.000 2.162 18 L HA 0.231 4.568 4.340 -0.005 0.000 0.205 18 L C 2.423 179.304 176.870 0.019 0.000 1.086 18 L CA 1.568 56.417 54.840 0.015 0.000 0.778 18 L CB -0.516 41.552 42.059 0.016 0.000 0.928 18 L HN 0.183 nan 8.230 nan 0.000 0.446 19 A N 0.020 122.854 122.820 0.024 0.000 1.858 19 A HA -0.124 4.193 4.320 -0.005 0.000 0.216 19 A C 2.476 180.076 177.584 0.028 0.000 1.190 19 A CA 1.992 54.047 52.037 0.030 0.000 0.617 19 A CB -1.308 17.715 19.000 0.037 0.000 0.827 19 A HN 0.548 nan 8.150 nan 0.000 0.443 20 A N -0.107 122.729 122.820 0.025 0.000 1.892 20 A HA 0.029 4.346 4.320 -0.005 0.000 0.218 20 A C 2.548 180.140 177.584 0.012 0.000 1.188 20 A CA 2.706 54.755 52.037 0.020 0.000 0.631 20 A CB -1.193 17.816 19.000 0.015 0.000 0.822 20 A HN 1.168 nan 8.150 nan 0.000 0.447 21 A N -1.216 121.611 122.820 0.010 0.000 1.858 21 A HA -0.090 4.227 4.320 -0.005 0.000 0.216 21 A C 2.330 179.922 177.584 0.013 0.000 1.190 21 A CA 2.393 54.435 52.037 0.008 0.000 0.617 21 A CB -1.428 17.576 19.000 0.006 0.000 0.827 21 A HN 0.459 nan 8.150 nan 0.000 0.443 22 T N 0.690 115.255 114.554 0.017 0.000 2.684 22 T HA -0.146 4.201 4.350 -0.005 0.000 0.267 22 T C 1.829 176.544 174.700 0.024 0.000 1.036 22 T CA 1.599 63.712 62.100 0.021 0.000 1.148 22 T CB -0.462 68.421 68.868 0.024 0.000 0.863 22 T HN 0.356 nan 8.240 nan 0.000 0.436 23 L N 0.418 121.655 121.223 0.023 0.000 2.017 23 L HA -0.092 4.245 4.340 -0.005 0.000 0.208 23 L C 2.915 179.797 176.870 0.019 0.000 1.073 23 L CA 1.410 56.263 54.840 0.021 0.000 0.745 23 L CB -0.517 41.554 42.059 0.019 0.000 0.894 23 L HN 0.164 nan 8.230 nan 0.000 0.432 24 R N 0.172 120.681 120.500 0.015 0.000 2.105 24 R HA -0.211 4.126 4.340 -0.005 0.000 0.239 24 R C 2.178 178.494 176.300 0.026 0.000 1.135 24 R CA 1.626 57.735 56.100 0.016 0.000 0.967 24 R CB -0.128 30.175 30.300 0.005 0.000 0.861 24 R HN 0.213 nan 8.270 nan 0.000 0.442 25 I N 0.908 121.493 120.570 0.025 0.000 2.333 25 I HA -0.173 3.994 4.170 -0.005 0.000 0.246 25 I C 2.361 178.501 176.117 0.039 0.000 1.106 25 I CA 1.297 62.613 61.300 0.027 0.000 1.411 25 I CB -0.402 37.610 38.000 0.020 0.000 1.082 25 I HN 0.173 nan 8.210 nan 0.000 0.420 26 Q N -0.156 119.669 119.800 0.043 0.000 2.096 26 Q HA -0.184 4.153 4.340 -0.005 0.000 0.204 26 Q C 2.328 178.385 176.000 0.096 0.000 0.982 26 Q CA 1.492 57.328 55.803 0.057 0.000 0.850 26 Q CB -0.219 28.549 28.738 0.051 0.000 0.901 26 Q HN 0.458 nan 8.270 nan 0.000 0.422 27 L N 0.205 121.489 121.223 0.102 0.000 2.044 27 L HA -0.168 4.169 4.340 -0.005 0.000 0.205 27 L C 2.137 179.154 176.870 0.244 0.000 1.075 27 L CA 1.160 56.117 54.840 0.195 0.000 0.747 27 L CB -0.260 41.846 42.059 0.078 0.000 0.903 27 L HN 0.193 nan 8.230 nan 0.000 0.435 28 E N -0.227 120.049 120.200 0.127 0.000 2.150 28 E HA -0.183 4.164 4.350 -0.005 0.000 0.193 28 E C 2.227 178.856 176.600 0.048 0.000 0.985 28 E CA 1.373 57.823 56.400 0.083 0.000 0.814 28 E CB -0.012 29.718 29.700 0.049 0.000 0.752 28 E HN 0.479 nan 8.360 nan 0.000 0.466 29 S N 0.075 115.803 115.700 0.046 0.000 2.522 29 S HA -0.001 4.466 4.470 -0.005 0.000 0.227 29 S C 1.753 176.349 174.600 -0.008 0.000 0.986 29 S CA 0.387 58.596 58.200 0.014 0.000 0.929 29 S CB -0.007 63.201 63.200 0.014 0.000 0.769 29 S HN 0.167 nan 8.310 nan 0.000 0.529 30 L N 0.054 121.290 121.223 0.021 0.000 2.554 30 L HA 0.415 4.752 4.340 -0.005 0.000 0.225 30 L C 2.006 178.757 176.870 -0.198 0.000 1.104 30 L CA 0.565 55.370 54.840 -0.057 0.000 0.866 30 L CB 0.159 42.285 42.059 0.112 0.000 1.047 30 L HN 0.604 nan 8.230 nan 0.000 0.468 31 G N -1.770 106.954 108.800 -0.127 0.000 2.428 31 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.199 31 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.199 31 G C -0.006 174.819 174.900 -0.126 0.000 1.005 31 G CA -0.620 44.375 45.100 -0.175 0.000 0.671 31 G HN 0.078 nan 8.290 nan 0.000 0.485 32 Y N 2.040 122.350 120.300 0.016 0.000 2.702 32 Y HA 0.390 4.938 4.550 -0.003 0.000 0.336 32 Y C 0.762 176.668 175.900 0.009 0.000 1.235 32 Y CA 0.434 58.544 58.100 0.017 0.000 1.492 32 Y CB 0.436 38.910 38.460 0.024 0.000 1.308 32 Y HN 0.148 nan 8.280 nan 0.000 0.589 33 D N 1.922 122.426 120.400 0.173 0.000 2.313 33 D HA 0.237 4.874 4.640 -0.005 0.000 0.239 33 D C -1.151 175.201 176.300 0.088 0.000 1.142 33 D CA -0.235 53.822 54.000 0.096 0.000 0.847 33 D CB 0.756 41.594 40.800 0.064 0.000 1.082 33 D HN 0.234 nan 8.370 nan 0.000 0.480 34 V N 5.968 125.919 119.914 0.061 0.000 2.408 34 V HA 0.060 4.177 4.120 -0.005 0.000 0.267 34 V C 1.126 177.234 176.094 0.022 0.000 1.047 34 V CA -0.431 61.891 62.300 0.037 0.000 0.937 34 V CB 1.236 33.073 31.823 0.023 0.000 0.999 34 V HN 0.562 nan 8.190 nan 0.000 0.472 35 L N 4.297 125.538 121.223 0.029 0.000 2.249 35 L HA 0.463 4.800 4.340 -0.005 0.000 0.207 35 L C 1.091 177.973 176.870 0.019 0.000 1.090 35 L CA 1.149 56.009 54.840 0.033 0.000 0.802 35 L CB -0.444 41.647 42.059 0.053 0.000 0.947 35 L HN 0.825 nan 8.230 nan 0.000 0.453 36 G N -1.817 106.987 108.800 0.007 0.000 2.655 36 G HA2 0.522 4.479 3.960 -0.005 0.000 0.296 36 G HA3 0.522 4.479 3.960 -0.005 0.000 0.296 36 G C -2.094 172.702 174.900 -0.173 0.000 1.485 36 G CA -0.431 44.596 45.100 -0.121 0.000 0.869 36 G HN -0.271 nan 8.290 nan 0.000 0.540 37 V N 0.861 120.503 119.914 -0.454 0.000 2.531 37 V HA 0.731 4.848 4.120 -0.005 0.000 0.301 37 V C -1.111 174.663 176.094 -0.533 0.000 1.034 37 V CA -0.666 61.460 62.300 -0.289 0.000 0.865 37 V CB 1.327 33.059 31.823 -0.153 0.000 0.995 37 V HN 0.612 nan 8.190 nan 0.000 0.424 38 F N 1.631 121.582 119.950 0.002 0.000 2.540 38 F HA 0.498 5.022 4.527 -0.005 0.000 0.317 38 F C 0.861 176.665 175.800 0.007 0.000 1.104 38 F CA -0.679 57.323 58.000 0.003 0.000 0.913 38 F CB 2.061 41.062 39.000 0.002 0.000 1.170 38 F HN 0.405 nan 8.300 nan 0.000 0.450 39 D N 0.772 121.274 120.400 0.170 0.000 2.249 39 D HA -0.012 4.625 4.640 -0.005 0.000 0.205 39 D C -0.047 176.319 176.300 0.110 0.000 0.962 39 D CA 1.075 55.138 54.000 0.105 0.000 0.860 39 D CB 0.054 40.894 40.800 0.067 0.000 0.955 39 D HN 0.665 nan 8.370 nan 0.000 0.505 40 N N -2.352 116.434 118.700 0.142 0.000 2.242 40 N HA 0.451 5.188 4.740 -0.005 0.000 0.292 40 N C 0.812 176.354 175.510 0.054 0.000 1.125 40 N CA -0.796 52.306 53.050 0.087 0.000 0.783 40 N CB 1.943 40.470 38.487 0.067 0.000 1.558 40 N HN -0.174 nan 8.380 nan 0.000 0.472 41 G N 0.101 108.907 108.800 0.011 0.000 2.396 41 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.214 41 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.214 41 G C 0.942 175.794 174.900 -0.079 0.000 1.166 41 G CA 0.539 45.614 45.100 -0.041 0.000 0.793 41 G HN 0.821 nan 8.290 nan 0.000 0.533 42 E N 1.323 121.499 120.200 -0.041 0.000 2.086 42 E HA -0.295 4.052 4.350 -0.005 0.000 0.200 42 E C 2.247 178.807 176.600 -0.067 0.000 1.012 42 E CA 1.920 58.295 56.400 -0.042 0.000 0.812 42 E CB -0.250 29.442 29.700 -0.014 0.000 0.743 42 E HN 0.690 nan 8.360 nan 0.000 0.453 43 E N -0.068 120.101 120.200 -0.051 0.000 2.230 43 E HA 0.004 4.351 4.350 -0.005 0.000 0.192 43 E C 1.920 178.337 176.600 -0.305 0.000 0.987 43 E CA 0.885 57.258 56.400 -0.046 0.000 0.841 43 E CB -0.135 29.629 29.700 0.106 0.000 0.783 43 E HN 0.300 nan 8.360 nan 0.000 0.481 44 A N 1.184 123.659 122.820 -0.576 0.000 1.877 44 A HA -0.114 4.203 4.320 -0.005 0.000 0.216 44 A C 2.469 179.690 177.584 -0.604 0.000 1.186 44 A CA 1.613 52.952 52.037 -1.164 0.000 0.620 44 A CB -0.910 17.622 19.000 -0.779 0.000 0.822 44 A HN 0.204 nan 8.150 nan 0.000 0.443 45 V N -0.147 119.576 119.914 -0.319 0.000 2.407 45 V HA -0.241 3.876 4.120 -0.005 0.000 0.248 45 V C 2.624 178.628 176.094 -0.150 0.000 1.055 45 V CA 2.192 64.379 62.300 -0.189 0.000 1.049 45 V CB -0.810 30.944 31.823 -0.115 0.000 0.662 45 V HN 0.505 nan 8.190 nan 0.000 0.455 46 R N -1.369 119.046 120.500 -0.141 0.000 2.090 46 R HA -0.113 4.224 4.340 -0.005 0.000 0.228 46 R C 2.234 178.497 176.300 -0.062 0.000 1.110 46 R CA 1.689 57.742 56.100 -0.078 0.000 0.973 46 R CB -0.408 29.867 30.300 -0.042 0.000 0.869 46 R HN 0.528 nan 8.270 nan 0.000 0.440 47 C N -0.601 118.640 119.300 -0.100 0.000 2.674 47 C HA 0.306 4.763 4.460 -0.005 0.000 0.276 47 C C 2.590 177.576 174.990 -0.007 0.000 1.300 47 C CA 0.206 59.226 59.018 0.003 0.000 1.732 47 C CB -0.349 27.504 27.740 0.189 0.000 2.076 47 C HN 0.555 nan 8.230 nan 0.000 0.548 48 A N 1.911 124.666 122.820 -0.109 0.000 1.902 48 A HA -0.027 4.290 4.320 -0.005 0.000 0.217 48 A C -0.002 177.565 177.584 -0.029 0.000 1.181 48 A CA 1.712 53.709 52.037 -0.067 0.000 0.623 48 A CB -1.790 17.133 19.000 -0.128 0.000 0.818 48 A HN 0.487 nan 8.150 nan 0.000 0.443 49 P HA -0.133 nan 4.420 nan 0.000 0.218 49 P C 0.648 177.946 177.300 -0.004 0.000 1.148 49 P CA 1.398 64.486 63.100 -0.019 0.000 0.822 49 P CB -0.030 31.657 31.700 -0.022 0.000 0.784 50 D N -1.662 118.742 120.400 0.007 0.000 2.305 50 D HA -0.002 4.635 4.640 -0.005 0.000 0.206 50 D C 1.746 178.063 176.300 0.028 0.000 0.974 50 D CA 0.487 54.497 54.000 0.017 0.000 0.871 50 D CB -0.065 40.748 40.800 0.022 0.000 0.947 50 D HN 0.010 nan 8.370 nan 0.000 0.516 51 L N 0.642 121.891 121.223 0.042 0.000 2.141 51 L HA -0.002 4.335 4.340 -0.005 0.000 0.209 51 L C 0.464 177.353 176.870 0.032 0.000 1.094 51 L CA 0.978 55.849 54.840 0.051 0.000 0.763 51 L CB -0.829 41.283 42.059 0.088 0.000 0.908 51 L HN 0.055 nan 8.230 nan 0.000 0.437 52 R N -0.987 119.524 120.500 0.019 0.000 3.152 52 R HA -0.148 4.189 4.340 -0.005 0.000 0.252 52 R C -2.234 174.071 176.300 0.008 0.000 0.930 52 R CA -0.093 56.012 56.100 0.008 0.000 0.642 52 R CB -1.841 28.464 30.300 0.007 0.000 1.205 52 R HN 0.284 nan 8.270 nan 0.000 0.452 53 P HA 0.125 nan 4.420 nan 0.000 0.276 53 P C 0.018 177.312 177.300 -0.010 0.000 1.244 53 P CA -0.377 62.725 63.100 0.004 0.000 0.801 53 P CB 0.643 32.343 31.700 0.001 0.000 1.006 54 D N -0.131 120.262 120.400 -0.011 0.000 2.327 54 D HA 0.192 4.829 4.640 -0.005 0.000 0.205 54 D C 0.600 176.871 176.300 -0.049 0.000 0.989 54 D CA 0.830 54.817 54.000 -0.022 0.000 0.873 54 D CB 0.724 41.521 40.800 -0.004 0.000 0.955 54 D HN 0.247 nan 8.370 nan 0.000 0.515 55 I N -0.293 120.241 120.570 -0.060 0.000 2.828 55 I HA 0.417 4.584 4.170 -0.005 0.000 0.295 55 I C -2.067 173.998 176.117 -0.087 0.000 1.459 55 I CA -0.738 60.507 61.300 -0.092 0.000 1.015 55 I CB 2.049 39.971 38.000 -0.130 0.000 1.345 55 I HN -0.195 nan 8.210 nan 0.000 0.449 56 A N 7.459 130.216 122.820 -0.106 0.000 2.343 56 A HA 0.770 5.087 4.320 -0.005 0.000 0.316 56 A C -1.431 176.079 177.584 -0.124 0.000 1.104 56 A CA -0.553 51.426 52.037 -0.097 0.000 0.768 56 A CB 1.130 20.069 19.000 -0.101 0.000 1.213 56 A HN 0.612 nan 8.150 nan 0.000 0.456 57 L N 3.208 124.382 121.223 -0.083 0.000 2.257 57 L HA 0.507 4.844 4.340 -0.005 0.000 0.290 57 L C -0.851 175.998 176.870 -0.035 0.000 1.044 57 L CA -0.639 54.160 54.840 -0.068 0.000 0.810 57 L CB 1.046 43.084 42.059 -0.036 0.000 1.193 57 L HN 0.411 nan 8.230 nan 0.000 0.425 58 V N 2.071 121.950 119.914 -0.058 0.000 2.540 58 V HA 0.233 4.350 4.120 -0.005 0.000 0.302 58 V C -0.075 176.123 176.094 0.172 0.000 1.035 58 V CA -0.807 61.506 62.300 0.021 0.000 0.873 58 V CB 2.343 34.134 31.823 -0.053 0.000 0.992 58 V HN 0.655 nan 8.190 nan 0.000 0.428 59 D N 2.745 123.245 120.400 0.166 0.000 2.390 59 D HA 0.110 4.747 4.640 -0.005 0.000 0.249 59 D C 1.053 177.488 176.300 0.225 0.000 1.144 59 D CA 0.028 54.137 54.000 0.182 0.000 0.880 59 D CB 1.558 42.422 40.800 0.107 0.000 1.182 59 D HN 0.609 nan 8.370 nan 0.000 0.451 60 I N 3.430 124.116 120.570 0.193 0.000 2.567 60 I HA -0.178 3.989 4.170 -0.005 0.000 0.257 60 I C 0.287 176.352 176.117 -0.086 0.000 1.184 60 I CA 0.914 62.186 61.300 -0.047 0.000 1.451 60 I CB 0.188 37.985 38.000 -0.339 0.000 1.089 60 I HN 0.318 nan 8.210 nan 0.000 0.441 61 M N 1.447 121.028 119.600 -0.032 0.000 2.181 61 M HA 0.440 4.917 4.480 -0.005 0.000 0.323 61 M C -0.913 175.392 176.300 0.008 0.000 1.004 61 M CA -0.337 54.942 55.300 -0.035 0.000 0.941 61 M CB 1.321 33.891 32.600 -0.050 0.000 1.579 61 M HN -0.108 nan 8.290 nan 0.000 0.427 62 L N 1.684 122.913 121.223 0.010 0.000 2.388 62 L HA 0.631 4.968 4.340 -0.005 0.000 0.264 62 L C -0.786 176.092 176.870 0.013 0.000 0.998 62 L CA -0.727 54.127 54.840 0.024 0.000 0.817 62 L CB 2.781 44.863 42.059 0.039 0.000 1.338 62 L HN 0.675 nan 8.230 nan 0.000 0.414 63 C N 1.613 120.923 119.300 0.018 0.000 2.463 63 C HA 0.902 5.359 4.460 -0.005 0.000 0.380 63 C C 0.883 175.883 174.990 0.017 0.000 1.264 63 C CA 0.116 59.142 59.018 0.013 0.000 2.161 63 C CB -0.015 27.733 27.740 0.015 0.000 2.515 63 C HN 1.048 nan 8.230 nan 0.000 0.565 64 G N 1.049 109.855 108.800 0.011 0.000 2.316 64 G HA2 0.401 4.358 3.960 -0.005 0.000 0.349 64 G HA3 0.401 4.358 3.960 -0.005 0.000 0.349 64 G C 0.374 175.278 174.900 0.006 0.000 1.274 64 G CA -0.012 45.095 45.100 0.012 0.000 1.018 64 G HN 1.119 nan 8.290 nan 0.000 0.486 65 A N -0.777 122.047 122.820 0.005 0.000 1.902 65 A HA 0.387 4.704 4.320 -0.005 0.000 0.217 65 A C 1.369 178.953 177.584 -0.000 0.000 1.181 65 A CA 1.499 53.537 52.037 0.002 0.000 0.623 65 A CB -0.366 18.634 19.000 0.001 0.000 0.818 65 A HN 0.973 nan 8.150 nan 0.000 0.443 66 L N 1.596 122.819 121.223 0.000 0.000 2.296 66 L HA 0.270 4.607 4.340 -0.005 0.000 0.286 66 L C -0.373 176.501 176.870 0.006 0.000 1.023 66 L CA -1.081 53.759 54.840 0.001 0.000 0.812 66 L CB 1.366 43.422 42.059 -0.005 0.000 1.223 66 L HN 0.461 nan 8.230 nan 0.000 0.421 67 D N 2.400 122.803 120.400 0.005 0.000 2.356 67 D HA 0.036 4.673 4.640 -0.005 0.000 0.258 67 D C 1.205 177.523 176.300 0.030 0.000 1.279 67 D CA -0.042 53.962 54.000 0.005 0.000 1.016 67 D CB 0.560 41.350 40.800 -0.016 0.000 1.107 67 D HN 0.499 nan 8.370 nan 0.000 0.544 68 G N -0.927 107.895 108.800 0.036 0.000 2.414 68 G HA2 -0.178 3.779 3.960 -0.005 0.000 0.215 68 G HA3 -0.178 3.779 3.960 -0.005 0.000 0.215 68 G C 1.700 176.720 174.900 0.200 0.000 1.188 68 G CA 1.140 46.311 45.100 0.117 0.000 0.783 68 G HN 0.349 nan 8.290 nan 0.000 0.537 69 V N 0.779 120.743 119.914 0.084 0.000 2.332 69 V HA -0.158 3.959 4.120 -0.005 0.000 0.248 69 V C 2.626 178.802 176.094 0.138 0.000 1.055 69 V CA 2.349 64.717 62.300 0.114 0.000 1.038 69 V CB -0.307 31.496 31.823 -0.034 0.000 0.651 69 V HN 0.431 nan 8.190 nan 0.000 0.450 70 E N -0.194 120.048 120.200 0.071 0.000 2.230 70 E HA -0.085 4.262 4.350 -0.005 0.000 0.192 70 E C 2.157 178.779 176.600 0.036 0.000 0.987 70 E CA 1.109 57.537 56.400 0.046 0.000 0.841 70 E CB -0.232 29.480 29.700 0.020 0.000 0.783 70 E HN 0.619 nan 8.360 nan 0.000 0.481 71 T N 0.125 114.703 114.554 0.040 0.000 2.674 71 T HA -0.171 4.176 4.350 -0.005 0.000 0.265 71 T C 1.875 176.575 174.700 -0.000 0.000 1.039 71 T CA 1.643 63.747 62.100 0.007 0.000 1.150 71 T CB -0.545 68.328 68.868 0.008 0.000 0.864 71 T HN 0.310 nan 8.240 nan 0.000 0.427 72 A N 1.443 124.290 122.820 0.045 0.000 1.933 72 A HA 0.159 4.476 4.320 -0.005 0.000 0.218 72 A C 2.649 180.227 177.584 -0.009 0.000 1.175 72 A CA 1.847 53.867 52.037 -0.028 0.000 0.628 72 A CB -1.113 17.836 19.000 -0.084 0.000 0.814 72 A HN 0.517 nan 8.150 nan 0.000 0.444 73 A N -0.126 122.727 122.820 0.054 0.000 1.877 73 A HA -0.181 4.136 4.320 -0.005 0.000 0.216 73 A C 2.249 179.835 177.584 0.003 0.000 1.186 73 A CA 1.650 53.710 52.037 0.038 0.000 0.620 73 A CB -0.439 18.593 19.000 0.054 0.000 0.822 73 A HN 0.547 nan 8.150 nan 0.000 0.443 74 R N -0.765 119.731 120.500 -0.007 0.000 2.115 74 R HA 0.110 4.447 4.340 -0.005 0.000 0.226 74 R C 1.965 178.239 176.300 -0.043 0.000 1.100 74 R CA 0.970 57.055 56.100 -0.024 0.000 0.980 74 R CB -0.323 29.960 30.300 -0.029 0.000 0.875 74 R HN 0.496 nan 8.270 nan 0.000 0.445 75 L N -0.290 120.899 121.223 -0.057 0.000 2.109 75 L HA -0.054 4.283 4.340 -0.005 0.000 0.207 75 L C 2.549 179.380 176.870 -0.065 0.000 1.086 75 L CA 0.986 55.781 54.840 -0.075 0.000 0.760 75 L CB -0.448 41.551 42.059 -0.099 0.000 0.910 75 L HN 0.231 nan 8.230 nan 0.000 0.437 76 A N 0.066 122.851 122.820 -0.060 0.000 1.855 76 A HA -0.104 4.213 4.320 -0.005 0.000 0.215 76 A C 2.460 180.024 177.584 -0.033 0.000 1.191 76 A CA 1.609 53.616 52.037 -0.051 0.000 0.613 76 A CB -0.676 18.296 19.000 -0.046 0.000 0.829 76 A HN 0.366 nan 8.150 nan 0.000 0.442 77 A N -0.901 121.905 122.820 -0.023 0.000 1.968 77 A HA 0.236 4.553 4.320 -0.005 0.000 0.217 77 A C 2.244 179.816 177.584 -0.020 0.000 1.169 77 A CA 1.714 53.742 52.037 -0.016 0.000 0.638 77 A CB -0.935 18.060 19.000 -0.008 0.000 0.812 77 A HN 0.680 nan 8.150 nan 0.000 0.446 78 G N -1.964 106.820 108.800 -0.027 0.000 2.492 78 G HA2 -0.003 3.954 3.960 -0.005 0.000 0.214 78 G HA3 -0.003 3.954 3.960 -0.005 0.000 0.214 78 G C 1.084 175.966 174.900 -0.031 0.000 1.147 78 G CA 1.181 46.264 45.100 -0.029 0.000 0.809 78 G HN 0.492 nan 8.290 nan 0.000 0.533 79 C N 0.475 119.753 119.300 -0.036 0.000 3.104 79 C HA 0.402 4.859 4.460 -0.005 0.000 0.284 79 C C 1.039 176.010 174.990 -0.031 0.000 1.326 79 C CA -0.828 58.169 59.018 -0.035 0.000 1.725 79 C CB -1.594 26.121 27.740 -0.042 0.000 2.156 79 C HN 0.678 nan 8.230 nan 0.000 0.638 80 N N 0.672 119.354 118.700 -0.030 0.000 2.696 80 N HA -0.215 4.522 4.740 -0.005 0.000 0.256 80 N C -0.990 174.499 175.510 -0.034 0.000 1.031 80 N CA -0.007 53.026 53.050 -0.028 0.000 0.730 80 N CB -0.507 37.966 38.487 -0.022 0.000 0.894 80 N HN 0.393 nan 8.380 nan 0.000 0.544 81 L N 1.709 122.906 121.223 -0.043 0.000 2.341 81 L HA 0.641 4.978 4.340 -0.005 0.000 0.278 81 L C -2.070 174.761 176.870 -0.064 0.000 1.005 81 L CA -1.786 53.020 54.840 -0.056 0.000 0.818 81 L CB 1.616 43.636 42.059 -0.066 0.000 1.259 81 L HN 0.028 nan 8.230 nan 0.000 0.418 82 P HA 0.279 nan 4.420 nan 0.000 0.276 82 P C -1.018 176.214 177.300 -0.113 0.000 1.230 82 P CA -0.140 62.915 63.100 -0.075 0.000 0.776 82 P CB 1.017 32.661 31.700 -0.094 0.000 0.888 83 I N 3.989 124.478 120.570 -0.135 0.000 2.436 83 I HA 0.338 4.505 4.170 -0.005 0.000 0.289 83 I C 0.076 176.037 176.117 -0.261 0.000 1.010 83 I CA -0.592 60.552 61.300 -0.261 0.000 1.098 83 I CB 1.192 38.953 38.000 -0.398 0.000 1.266 83 I HN 0.225 nan 8.210 nan 0.000 0.434 84 I N 6.291 126.718 120.570 -0.237 0.000 2.377 84 I HA 0.349 4.516 4.170 -0.005 0.000 0.293 84 I C -0.729 175.247 176.117 -0.235 0.000 0.987 84 I CA -0.549 60.660 61.300 -0.152 0.000 1.185 84 I CB 0.938 38.934 38.000 -0.007 0.000 1.341 84 I HN 0.248 nan 8.210 nan 0.000 0.455 85 F N 5.998 125.910 119.950 -0.062 0.000 2.385 85 F HA 0.400 4.924 4.527 -0.005 0.000 0.336 85 F C 0.275 176.138 175.800 0.105 0.000 1.100 85 F CA -0.518 57.498 58.000 0.027 0.000 1.116 85 F CB 0.940 39.991 39.000 0.086 0.000 1.166 85 F HN 0.115 nan 8.300 nan 0.000 0.511 86 I N 2.762 123.529 120.570 0.329 0.000 2.321 86 I HA 0.289 4.456 4.170 -0.005 0.000 0.291 86 I C 0.196 176.453 176.117 0.232 0.000 0.998 86 I CA -0.426 61.011 61.300 0.228 0.000 1.227 86 I CB 0.687 38.774 38.000 0.146 0.000 1.368 86 I HN 0.572 nan 8.210 nan 0.000 0.466 87 T N 1.265 115.953 114.554 0.224 0.000 2.930 87 T HA 0.589 4.936 4.350 -0.005 0.000 0.290 87 T C 0.378 175.159 174.700 0.136 0.000 1.052 87 T CA -0.624 61.595 62.100 0.198 0.000 1.017 87 T CB 2.581 71.639 68.868 0.316 0.000 1.137 87 T HN 0.458 nan 8.240 nan 0.000 0.511 88 S N -1.091 114.672 115.700 0.104 0.000 2.590 88 S HA 0.155 4.622 4.470 -0.005 0.000 0.281 88 S C 1.550 176.197 174.600 0.079 0.000 1.068 88 S CA 0.508 58.756 58.200 0.080 0.000 1.193 88 S CB -0.117 63.114 63.200 0.052 0.000 1.040 88 S HN 0.739 nan 8.310 nan 0.000 0.544 89 S N 0.647 116.394 115.700 0.078 0.000 2.444 89 S HA 0.269 4.736 4.470 -0.005 0.000 0.223 89 S C 0.550 175.186 174.600 0.060 0.000 1.054 89 S CA 0.623 58.839 58.200 0.027 0.000 0.947 89 S CB -0.303 62.865 63.200 -0.053 0.000 0.850 89 S HN 0.421 nan 8.310 nan 0.000 0.527 90 Q N 1.313 121.205 119.800 0.153 0.000 2.434 90 Q HA -0.130 4.207 4.340 -0.005 0.000 0.288 90 Q C -1.449 174.640 176.000 0.149 0.000 1.372 90 Q CA 0.376 56.332 55.803 0.254 0.000 0.731 90 Q CB -2.193 26.617 28.738 0.119 0.000 1.126 90 Q HN 0.502 nan 8.270 nan 0.000 0.398 91 D N -1.133 119.306 120.400 0.066 0.000 2.280 91 D HA 0.362 4.999 4.640 -0.005 0.000 0.243 91 D C 1.228 177.574 176.300 0.078 0.000 1.129 91 D CA 0.114 54.118 54.000 0.007 0.000 0.848 91 D CB 1.092 41.839 40.800 -0.089 0.000 1.107 91 D HN 0.060 nan 8.370 nan 0.000 0.471 92 V N 3.928 123.891 119.914 0.082 0.000 2.252 92 V HA -0.238 3.879 4.120 -0.005 0.000 0.249 92 V C 1.775 177.921 176.094 0.088 0.000 1.056 92 V CA 1.804 64.163 62.300 0.099 0.000 1.022 92 V CB -0.519 31.326 31.823 0.038 0.000 0.641 92 V HN 0.618 nan 8.190 nan 0.000 0.445 93 E N -0.182 120.033 120.200 0.025 0.000 2.474 93 E HA -0.043 4.304 4.350 -0.005 0.000 0.194 93 E C 2.134 178.717 176.600 -0.029 0.000 1.041 93 E CA 0.778 57.183 56.400 0.007 0.000 0.874 93 E CB 0.042 29.740 29.700 -0.003 0.000 0.914 93 E HN 0.854 nan 8.360 nan 0.000 0.498 94 T N -1.513 112.985 114.554 -0.093 0.000 2.942 94 T HA -0.066 4.281 4.350 -0.005 0.000 0.265 94 T C 1.533 176.089 174.700 -0.240 0.000 1.062 94 T CA 0.510 62.493 62.100 -0.196 0.000 1.139 94 T CB -0.258 68.426 68.868 -0.307 0.000 0.883 94 T HN -0.005 nan 8.240 nan 0.000 0.468 95 F N 1.968 121.842 119.950 -0.126 0.000 2.259 95 F HA 0.132 4.656 4.527 -0.005 0.000 0.298 95 F C 2.765 178.518 175.800 -0.078 0.000 1.088 95 F CA 0.577 58.486 58.000 -0.152 0.000 1.358 95 F CB -0.435 38.433 39.000 -0.220 0.000 1.040 95 F HN 0.093 nan 8.300 nan 0.000 0.505 96 Q N -0.041 119.831 119.800 0.120 0.000 2.297 96 Q HA -0.061 4.277 4.340 -0.005 0.000 0.204 96 Q C 2.217 178.250 176.000 0.055 0.000 0.962 96 Q CA 0.924 56.771 55.803 0.072 0.000 0.879 96 Q CB -0.319 28.444 28.738 0.043 0.000 0.947 96 Q HN 0.425 nan 8.270 nan 0.000 0.462 97 R N -0.161 120.357 120.500 0.030 0.000 2.127 97 R HA 0.127 4.464 4.340 -0.005 0.000 0.217 97 R C 2.057 178.385 176.300 0.046 0.000 1.074 97 R CA 0.792 56.905 56.100 0.021 0.000 0.991 97 R CB -0.045 30.247 30.300 -0.013 0.000 0.895 97 R HN 0.146 nan 8.270 nan 0.000 0.450 98 A N 1.719 124.565 122.820 0.044 0.000 1.969 98 A HA -0.165 4.152 4.320 -0.005 0.000 0.218 98 A C 2.049 179.774 177.584 0.235 0.000 1.169 98 A CA 1.128 53.225 52.037 0.100 0.000 0.635 98 A CB -0.321 18.678 19.000 -0.002 0.000 0.810 98 A HN 0.167 nan 8.150 nan 0.000 0.445 99 K N 0.209 120.736 120.400 0.212 0.000 2.074 99 K HA -0.211 4.106 4.320 -0.005 0.000 0.209 99 K C 1.869 178.548 176.600 0.132 0.000 1.048 99 K CA 1.726 58.122 56.287 0.181 0.000 0.926 99 K CB -0.218 32.356 32.500 0.124 0.000 0.713 99 K HN 0.489 nan 8.250 nan 0.000 0.444 100 R N 0.141 120.704 120.500 0.106 0.000 2.328 100 R HA -0.018 4.319 4.340 -0.005 0.000 0.207 100 R C 1.815 178.167 176.300 0.086 0.000 1.056 100 R CA 0.515 56.663 56.100 0.079 0.000 1.016 100 R CB 0.152 30.487 30.300 0.059 0.000 0.872 100 R HN 0.074 nan 8.270 nan 0.000 0.471 101 V N 0.421 120.411 119.914 0.126 0.000 3.354 101 V HA -0.043 4.074 4.120 -0.005 0.000 0.258 101 V C 0.367 176.519 176.094 0.096 0.000 1.159 101 V CA 0.109 62.485 62.300 0.126 0.000 1.125 101 V CB -0.853 31.102 31.823 0.219 0.000 0.774 101 V HN 0.446 nan 8.190 nan 0.000 0.464 102 N N 0.993 119.757 118.700 0.107 0.000 2.650 102 N HA -0.136 4.601 4.740 -0.005 0.000 0.272 102 N C -2.022 173.517 175.510 0.049 0.000 1.058 102 N CA 0.282 53.378 53.050 0.078 0.000 0.765 102 N CB -0.378 38.141 38.487 0.053 0.000 0.902 102 N HN 0.383 nan 8.380 nan 0.000 0.551 103 P HA 0.071 nan 4.420 nan 0.000 0.274 103 P C 0.913 178.187 177.300 -0.044 0.000 1.246 103 P CA -0.513 62.554 63.100 -0.055 0.000 0.795 103 P CB 0.403 32.026 31.700 -0.128 0.000 1.006 104 F N 1.092 120.956 119.950 -0.143 0.000 2.095 104 F HA 0.027 4.551 4.527 -0.005 0.000 0.298 104 F C 1.083 176.821 175.800 -0.104 0.000 1.104 104 F CA 2.522 60.462 58.000 -0.099 0.000 1.232 104 F CB -0.491 38.454 39.000 -0.092 0.000 0.987 104 F HN 0.588 nan 8.300 nan 0.000 0.475 105 G N -2.552 106.106 108.800 -0.237 0.000 2.340 105 G HA2 0.354 4.311 3.960 -0.005 0.000 0.299 105 G HA3 0.354 4.311 3.960 -0.005 0.000 0.299 105 G C -2.233 172.476 174.900 -0.318 0.000 1.291 105 G CA -0.805 44.097 45.100 -0.329 0.000 0.841 105 G HN -0.011 nan 8.290 nan 0.000 0.500 106 Y N -0.748 119.630 120.300 0.130 0.000 2.361 106 Y HA 0.678 5.225 4.550 -0.005 0.000 0.337 106 Y C -0.471 175.511 175.900 0.137 0.000 0.965 106 Y CA -0.884 57.336 58.100 0.200 0.000 1.091 106 Y CB 2.281 40.855 38.460 0.190 0.000 1.182 106 Y HN 0.320 nan 8.280 nan 0.000 0.450 107 L N 3.468 124.859 121.223 0.280 0.000 2.294 107 L HA 0.644 4.981 4.340 -0.005 0.000 0.283 107 L C 0.159 177.137 176.870 0.180 0.000 1.015 107 L CA -0.953 53.999 54.840 0.188 0.000 0.831 107 L CB 0.940 43.084 42.059 0.143 0.000 1.217 107 L HN 0.789 nan 8.230 nan 0.000 0.420 108 A N 4.368 127.276 122.820 0.146 0.000 2.450 108 A HA 0.351 4.668 4.320 -0.005 0.000 0.255 108 A C 0.384 178.024 177.584 0.093 0.000 1.096 108 A CA -0.345 51.763 52.037 0.118 0.000 0.778 108 A CB -0.113 18.939 19.000 0.086 0.000 1.031 108 A HN 0.657 nan 8.150 nan 0.000 0.494 109 K N 2.429 122.881 120.400 0.087 0.000 2.382 109 K HA 0.313 4.630 4.320 -0.005 0.000 0.275 109 K C -2.273 174.360 176.600 0.054 0.000 1.009 109 K CA -0.850 55.477 56.287 0.067 0.000 0.970 109 K CB -0.021 32.516 32.500 0.062 0.000 0.934 109 K HN 0.504 nan 8.250 nan 0.000 0.479 110 P HA 0.072 nan 4.420 nan 0.000 0.276 110 P C -1.106 176.224 177.300 0.050 0.000 1.230 110 P CA -0.533 62.594 63.100 0.045 0.000 0.776 110 P CB 0.717 32.438 31.700 0.036 0.000 0.888 111 V N 2.320 122.266 119.914 0.053 0.000 2.385 111 V HA 0.438 4.555 4.120 -0.005 0.000 0.269 111 V C 0.691 176.818 176.094 0.054 0.000 1.043 111 V CA -0.995 61.340 62.300 0.060 0.000 0.906 111 V CB 0.423 32.284 31.823 0.064 0.000 0.995 111 V HN 0.733 nan 8.190 nan 0.000 0.467 112 A N 4.135 126.988 122.820 0.056 0.000 2.492 112 A HA 0.550 4.867 4.320 -0.005 0.000 0.254 112 A C 1.533 179.156 177.584 0.065 0.000 1.091 112 A CA 0.314 52.384 52.037 0.054 0.000 0.768 112 A CB 0.439 19.471 19.000 0.052 0.000 1.028 112 A HN 1.344 nan 8.150 nan 0.000 0.498 113 A N 1.936 124.792 122.820 0.060 0.000 2.178 113 A HA -0.095 4.222 4.320 -0.005 0.000 0.218 113 A C 1.492 179.137 177.584 0.102 0.000 1.157 113 A CA 2.060 54.141 52.037 0.073 0.000 0.689 113 A CB -0.333 18.701 19.000 0.056 0.000 0.787 113 A HN 0.863 nan 8.150 nan 0.000 0.465 114 D N -1.864 118.594 120.400 0.095 0.000 2.301 114 D HA -0.003 4.634 4.640 -0.005 0.000 0.206 114 D C 1.902 178.289 176.300 0.146 0.000 0.979 114 D CA 1.289 55.367 54.000 0.130 0.000 0.874 114 D CB 0.194 41.048 40.800 0.090 0.000 0.968 114 D HN 0.316 nan 8.370 nan 0.000 0.510 115 T N 0.480 115.099 114.554 0.108 0.000 2.788 115 T HA -0.132 4.215 4.350 -0.005 0.000 0.268 115 T C 1.776 176.541 174.700 0.109 0.000 1.044 115 T CA 0.616 62.777 62.100 0.102 0.000 1.139 115 T CB -0.181 68.739 68.868 0.086 0.000 0.867 115 T HN 0.081 nan 8.240 nan 0.000 0.454 116 L N 0.573 121.860 121.223 0.106 0.000 2.056 116 L HA -0.024 4.313 4.340 -0.005 0.000 0.207 116 L C 2.331 179.252 176.870 0.085 0.000 1.078 116 L CA 1.870 56.758 54.840 0.079 0.000 0.749 116 L CB -0.621 41.476 42.059 0.063 0.000 0.901 116 L HN 0.293 nan 8.230 nan 0.000 0.433 117 H N -0.580 118.530 119.070 0.066 0.000 2.321 117 H HA -0.085 4.469 4.556 -0.002 0.000 0.300 117 H C 2.111 177.491 175.328 0.086 0.000 1.087 117 H CA 1.759 57.882 56.048 0.125 0.000 1.319 117 H CB 0.096 29.944 29.762 0.143 0.000 1.379 117 H HN 0.110 nan 8.280 nan 0.000 0.501 118 R N 0.036 120.520 120.500 -0.027 0.000 2.148 118 R HA 0.026 4.363 4.340 -0.005 0.000 0.223 118 R C 2.476 178.745 176.300 -0.051 0.000 1.088 118 R CA 1.012 57.061 56.100 -0.085 0.000 0.985 118 R CB -0.597 29.724 30.300 0.035 0.000 0.880 118 R HN 0.341 nan 8.270 nan 0.000 0.451 119 S N 1.077 116.786 115.700 0.015 0.000 2.371 119 S HA 0.030 4.497 4.470 -0.005 0.000 0.224 119 S C 2.085 176.505 174.600 -0.300 0.000 1.029 119 S CA 0.747 58.985 58.200 0.064 0.000 0.978 119 S CB -0.084 63.234 63.200 0.196 0.000 0.833 119 S HN 0.183 nan 8.310 nan 0.000 0.466 120 I N 2.024 122.455 120.570 -0.231 0.000 2.202 120 I HA -0.214 3.953 4.170 -0.005 0.000 0.242 120 I C 2.791 178.748 176.117 -0.266 0.000 1.091 120 I CA 1.528 62.658 61.300 -0.283 0.000 1.368 120 I CB -0.503 37.318 38.000 -0.299 0.000 1.058 120 I HN 0.474 nan 8.210 nan 0.000 0.410 121 E N 0.991 121.052 120.200 -0.232 0.000 2.150 121 E HA -0.238 4.109 4.350 -0.005 0.000 0.193 121 E C 2.229 178.717 176.600 -0.187 0.000 0.985 121 E CA 1.149 57.435 56.400 -0.189 0.000 0.814 121 E CB -0.277 29.273 29.700 -0.251 0.000 0.752 121 E HN 0.453 nan 8.360 nan 0.000 0.466 122 M N 0.512 119.958 119.600 -0.256 0.000 2.288 122 M HA 0.030 4.507 4.480 -0.005 0.000 0.266 122 M C 2.363 178.386 176.300 -0.462 0.000 1.072 122 M CA 1.191 56.363 55.300 -0.214 0.000 1.132 122 M CB -0.050 32.540 32.600 -0.017 0.000 1.386 122 M HN 0.355 nan 8.290 nan 0.000 0.432 123 A N 0.286 122.537 122.820 -0.950 0.000 1.898 123 A HA -0.113 4.205 4.320 -0.005 0.000 0.216 123 A C 1.927 179.309 177.584 -0.337 0.000 1.181 123 A CA 1.321 52.803 52.037 -0.924 0.000 0.620 123 A CB -0.600 17.831 19.000 -0.949 0.000 0.819 123 A HN 0.410 nan 8.150 nan 0.000 0.442 124 I N -1.517 118.912 120.570 -0.235 0.000 2.286 124 I HA -0.178 3.989 4.170 -0.005 0.000 0.245 124 I C 2.388 178.482 176.117 -0.039 0.000 1.104 124 I CA 1.588 62.825 61.300 -0.105 0.000 1.397 124 I CB -0.254 37.707 38.000 -0.065 0.000 1.072 124 I HN 0.566 nan 8.210 nan 0.000 0.417 125 H N 0.972 119.974 119.070 -0.112 0.000 2.389 125 H HA -0.187 4.366 4.556 -0.004 0.000 0.299 125 H C 2.221 177.522 175.328 -0.044 0.000 1.081 125 H CA 1.848 57.857 56.048 -0.066 0.000 1.345 125 H CB 0.058 29.783 29.762 -0.060 0.000 1.393 125 H HN 0.124 nan 8.280 nan 0.000 0.520 126 K N 0.437 120.813 120.400 -0.040 0.000 2.057 126 K HA -0.197 4.120 4.320 -0.005 0.000 0.207 126 K C 2.232 178.787 176.600 -0.075 0.000 1.049 126 K CA 1.690 57.949 56.287 -0.046 0.000 0.931 126 K CB -0.048 32.489 32.500 0.062 0.000 0.714 126 K HN 0.240 nan 8.250 nan 0.000 0.440 127 K N 0.781 121.139 120.400 -0.070 0.000 2.062 127 K HA -0.088 4.229 4.320 -0.005 0.000 0.205 127 K C 1.916 178.472 176.600 -0.074 0.000 1.051 127 K CA 1.258 57.510 56.287 -0.059 0.000 0.941 127 K CB 0.136 32.605 32.500 -0.053 0.000 0.719 127 K HN 0.022 nan 8.250 nan 0.000 0.440 128 K N 0.511 120.856 120.400 -0.092 0.000 2.032 128 K HA -0.123 4.194 4.320 -0.005 0.000 0.209 128 K C 2.064 178.590 176.600 -0.125 0.000 1.048 128 K CA 1.628 57.859 56.287 -0.094 0.000 0.927 128 K CB -0.148 32.303 32.500 -0.082 0.000 0.712 128 K HN 0.141 nan 8.250 nan 0.000 0.441 129 L N 0.793 121.890 121.223 -0.209 0.000 2.017 129 L HA -0.198 4.139 4.340 -0.005 0.000 0.208 129 L C 1.880 178.688 176.870 -0.103 0.000 1.073 129 L CA 1.404 56.131 54.840 -0.188 0.000 0.745 129 L CB -0.297 41.599 42.059 -0.272 0.000 0.894 129 L HN 0.245 nan 8.230 nan 0.000 0.432 130 E N -0.433 119.717 120.200 -0.084 0.000 2.511 130 E HA -0.073 4.274 4.350 -0.005 0.000 0.196 130 E C 0.677 177.254 176.600 -0.038 0.000 1.066 130 E CA -0.147 56.224 56.400 -0.048 0.000 0.871 130 E CB 0.191 29.872 29.700 -0.032 0.000 0.863 130 E HN 0.407 nan 8.360 nan 0.000 0.520 131 E N 0.000 120.173 120.200 -0.045 0.000 2.725 131 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 131 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 131 E CB 0.000 29.679 29.700 -0.036 0.000 0.812 131 E HN 0.000 nan 8.360 nan 0.000 0.440