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 1cwp_1_C DATA FIRST_RESID 27 DATA SEQUENCE VVQPVIVEPI ASGQGKAIKA WTGYSVSKWT ASCAAAEAKV TSAITISLPN DATA SEQUENCE ELSSERNKQL KVGRVLLWLG LLPSVSGTVK SCVTETQTTA AASFQVALAV DATA SEQUENCE ADNSKDVVAA MYPEAFKGIT LEQLAADLTI YLYSSAALTE GDVIVHLEVE DATA SEQUENCE HVRPTFDDSF TPVY 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 27 V HA 0.000 nan 4.120 nan 0.000 0.244 27 V C 0.000 176.092 176.094 -0.003 0.000 1.182 27 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 27 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 28 V N 2.852 122.764 119.914 -0.003 0.000 2.326 28 V HA 0.410 4.530 4.120 0.000 0.000 0.281 28 V C -0.012 176.080 176.094 -0.003 0.000 1.015 28 V CA -0.479 61.819 62.300 -0.003 0.000 0.823 28 V CB 1.465 33.286 31.823 -0.003 0.000 1.009 28 V HN 0.879 nan 8.190 nan 0.000 0.436 29 Q N 4.902 124.700 119.800 -0.003 0.000 2.293 29 Q HA 0.315 4.655 4.340 0.000 0.000 0.263 29 Q C -2.300 173.698 176.000 -0.004 0.000 1.002 29 Q CA -1.340 54.461 55.803 -0.003 0.000 0.910 29 Q CB 1.770 30.506 28.738 -0.003 0.000 1.185 29 Q HN 0.529 nan 8.270 nan 0.000 0.401 30 P HA 0.204 nan 4.420 nan 0.000 0.281 30 P C -1.067 176.231 177.300 -0.004 0.000 1.252 30 P CA -0.282 62.816 63.100 -0.004 0.000 0.778 30 P CB 0.970 32.668 31.700 -0.003 0.000 0.895 31 V N 4.471 124.382 119.914 -0.004 0.000 2.769 31 V HA 0.468 4.588 4.120 0.000 0.000 0.312 31 V C 0.011 176.102 176.094 -0.005 0.000 1.061 31 V CA -0.707 61.590 62.300 -0.005 0.000 0.931 31 V CB 2.166 33.986 31.823 -0.005 0.000 1.010 31 V HN 0.446 nan 8.190 nan 0.000 0.433 32 I N 3.059 123.626 120.570 -0.005 0.000 2.436 32 I HA 0.408 4.578 4.170 0.000 0.000 0.289 32 I C -0.755 175.358 176.117 -0.006 0.000 1.010 32 I CA -0.757 60.540 61.300 -0.005 0.000 1.098 32 I CB 2.256 40.253 38.000 -0.005 0.000 1.266 32 I HN 0.267 nan 8.210 nan 0.000 0.434 33 V N 6.506 126.416 119.914 -0.007 0.000 2.304 33 V HA 0.176 4.296 4.120 0.000 0.000 0.262 33 V C 0.192 176.282 176.094 -0.008 0.000 1.061 33 V CA -0.693 61.603 62.300 -0.008 0.000 0.872 33 V CB 0.487 32.304 31.823 -0.009 0.000 1.077 33 V HN 0.569 nan 8.190 nan 0.000 0.480 34 E N 6.504 126.699 120.200 -0.007 0.000 2.366 34 E HA 0.184 4.534 4.350 0.000 0.000 0.266 34 E C -1.948 174.646 176.600 -0.009 0.000 1.015 34 E CA -1.191 55.205 56.400 -0.007 0.000 0.906 34 E CB 0.739 30.435 29.700 -0.006 0.000 0.979 34 E HN 0.487 nan 8.360 nan 0.000 0.443 35 P HA 0.286 nan 4.420 nan 0.000 0.286 35 P C -0.156 177.137 177.300 -0.012 0.000 1.269 35 P CA -0.353 62.740 63.100 -0.012 0.000 0.787 35 P CB 1.037 32.731 31.700 -0.011 0.000 0.920 36 I N 2.018 122.579 120.570 -0.015 0.000 2.499 36 I HA 0.460 4.630 4.170 0.000 0.000 0.296 36 I C 0.092 176.198 176.117 -0.019 0.000 0.992 36 I CA -0.636 60.654 61.300 -0.017 0.000 1.297 36 I CB 1.503 39.491 38.000 -0.020 0.000 1.410 36 I HN 0.464 nan 8.210 nan 0.000 0.507 37 A N 4.154 126.964 122.820 -0.018 0.000 2.269 37 A HA 0.421 4.741 4.320 0.000 0.000 0.319 37 A C 1.052 178.620 177.584 -0.026 0.000 1.110 37 A CA 0.141 52.166 52.037 -0.020 0.000 0.847 37 A CB 0.949 19.941 19.000 -0.014 0.000 1.161 37 A HN 0.941 nan 8.150 nan 0.000 0.497 38 S N 1.294 116.976 115.700 -0.032 0.000 2.435 38 S HA -0.237 4.233 4.470 0.000 0.000 0.250 38 S C 1.811 176.384 174.600 -0.046 0.000 1.065 38 S CA 2.020 60.193 58.200 -0.045 0.000 1.243 38 S CB -1.477 61.695 63.200 -0.046 0.000 1.158 38 S HN 1.754 nan 8.310 nan 0.000 0.430 39 G N 0.898 109.679 108.800 -0.031 0.000 2.708 39 G HA2 -0.011 3.949 3.960 0.000 0.000 0.210 39 G HA3 -0.011 3.949 3.960 0.000 0.000 0.210 39 G C 1.123 176.013 174.900 -0.017 0.000 1.141 39 G CA 0.265 45.351 45.100 -0.023 0.000 0.788 39 G HN 0.749 nan 8.290 nan 0.000 0.531 40 Q N 0.610 120.398 119.800 -0.020 0.000 2.291 40 Q HA 0.185 4.525 4.340 0.000 0.000 0.211 40 Q C 1.293 177.282 176.000 -0.018 0.000 0.925 40 Q CA -0.348 55.446 55.803 -0.015 0.000 0.949 40 Q CB 0.447 29.177 28.738 -0.014 0.000 1.015 40 Q HN 0.345 nan 8.270 nan 0.000 0.477 41 G N 0.774 109.559 108.800 -0.024 0.000 2.572 41 G HA2 0.129 4.089 3.960 0.000 0.000 0.261 41 G HA3 0.129 4.089 3.960 0.000 0.000 0.261 41 G C -0.074 174.818 174.900 -0.013 0.000 1.197 41 G CA -0.596 44.489 45.100 -0.025 0.000 0.870 41 G HN -0.035 nan 8.290 nan 0.000 0.548 42 K N 0.217 120.610 120.400 -0.010 0.000 2.368 42 K HA 0.369 4.689 4.320 0.000 0.000 0.282 42 K C 0.512 177.113 176.600 0.003 0.000 1.035 42 K CA -0.065 56.221 56.287 -0.001 0.000 0.973 42 K CB 1.262 33.762 32.500 0.000 0.000 0.957 42 K HN 0.533 nan 8.250 nan 0.000 0.474 43 A N 4.568 127.395 122.820 0.011 0.000 2.327 43 A HA 0.435 4.755 4.320 0.000 0.000 0.283 43 A C 0.214 177.810 177.584 0.019 0.000 1.127 43 A CA -0.608 51.440 52.037 0.017 0.000 0.810 43 A CB 0.149 19.163 19.000 0.023 0.000 1.066 43 A HN 0.702 nan 8.150 nan 0.000 0.492 44 I N 2.506 123.087 120.570 0.018 0.000 2.325 44 I HA 0.152 4.323 4.170 0.000 0.000 0.291 44 I C 0.360 176.490 176.117 0.023 0.000 1.019 44 I CA -0.259 61.055 61.300 0.022 0.000 1.302 44 I CB 0.919 38.927 38.000 0.014 0.000 1.401 44 I HN 0.660 nan 8.210 nan 0.000 0.485 45 K N 4.359 124.786 120.400 0.044 0.000 2.258 45 K HA 0.511 4.831 4.320 0.000 0.000 0.264 45 K C 0.258 176.895 176.600 0.062 0.000 1.007 45 K CA -0.441 55.877 56.287 0.052 0.000 0.941 45 K CB 1.008 33.549 32.500 0.069 0.000 0.966 45 K HN 0.724 nan 8.250 nan 0.000 0.480 46 A N 1.666 124.512 122.820 0.042 0.000 2.250 46 A HA 0.290 4.610 4.320 0.000 0.000 0.283 46 A C -0.923 176.795 177.584 0.224 0.000 1.206 46 A CA -0.469 51.565 52.037 -0.006 0.000 0.840 46 A CB 0.102 19.078 19.000 -0.039 0.000 1.220 46 A HN 0.576 nan 8.150 nan 0.000 0.505 47 W N 0.510 121.796 121.300 -0.024 0.000 2.272 47 W HA 0.385 5.045 4.660 0.000 0.000 0.318 47 W C 0.473 177.084 176.519 0.153 0.000 1.255 47 W CA -0.567 56.789 57.345 0.018 0.000 1.200 47 W CB -0.270 29.098 29.460 -0.153 0.000 1.170 47 W HN 0.726 nan 8.180 nan 0.000 0.549 48 T N -0.086 114.665 114.554 0.328 0.000 2.704 48 T HA 0.314 4.664 4.350 0.000 0.000 0.271 48 T C 1.030 175.887 174.700 0.262 0.000 1.000 48 T CA 0.715 62.946 62.100 0.218 0.000 1.216 48 T CB -0.266 68.679 68.868 0.129 0.000 0.961 48 T HN 1.226 nan 8.240 nan 0.000 0.515 49 G N 1.583 110.504 108.800 0.201 0.000 2.140 49 G HA2 -0.189 3.771 3.960 0.000 0.000 0.211 49 G HA3 -0.189 3.771 3.960 0.000 0.000 0.211 49 G C -0.308 174.643 174.900 0.086 0.000 1.013 49 G CA -0.221 44.953 45.100 0.123 0.000 0.705 49 G HN 0.834 nan 8.290 nan 0.000 0.508 50 Y N -0.350 119.996 120.300 0.076 0.000 2.638 50 Y HA 0.733 5.283 4.550 0.000 0.000 0.339 50 Y C 0.312 176.167 175.900 -0.075 0.000 1.084 50 Y CA -0.172 57.933 58.100 0.009 0.000 1.068 50 Y CB 2.465 40.940 38.460 0.024 0.000 1.294 50 Y HN 0.744 nan 8.280 nan 0.000 0.480 51 S N 0.215 115.893 115.700 -0.037 0.000 2.543 51 S HA 0.633 5.103 4.470 0.000 0.000 0.273 51 S C -1.991 172.408 174.600 -0.334 0.000 1.152 51 S CA -0.827 57.291 58.200 -0.136 0.000 0.910 51 S CB 0.722 63.877 63.200 -0.075 0.000 1.105 51 S HN 0.422 nan 8.310 nan 0.000 0.465 52 V N 3.642 123.442 119.914 -0.190 0.000 2.546 52 V HA 0.714 4.834 4.120 0.000 0.000 0.284 52 V C 0.535 176.589 176.094 -0.066 0.000 1.050 52 V CA -0.139 62.061 62.300 -0.166 0.000 0.981 52 V CB 1.013 32.772 31.823 -0.106 0.000 0.990 52 V HN 1.087 nan 8.190 nan 0.000 0.474 53 S N 4.105 119.827 115.700 0.036 0.000 2.542 53 S HA 0.842 5.312 4.470 0.000 0.000 0.293 53 S C -1.043 173.631 174.600 0.123 0.000 1.089 53 S CA -1.134 57.177 58.200 0.185 0.000 0.961 53 S CB 2.068 65.529 63.200 0.435 0.000 1.062 53 S HN 0.678 nan 8.310 nan 0.000 0.483 54 K N 1.199 121.666 120.400 0.111 0.000 2.443 54 K HA 0.651 4.972 4.320 0.000 0.000 0.252 54 K C -1.347 175.316 176.600 0.105 0.000 0.933 54 K CA -0.587 55.670 56.287 -0.050 0.000 0.792 54 K CB 1.648 34.068 32.500 -0.134 0.000 1.185 54 K HN 0.837 nan 8.250 nan 0.000 0.425 55 W N -0.417 120.804 121.300 -0.132 0.000 2.929 55 W HA 0.733 5.393 4.660 0.000 0.000 0.345 55 W C -0.919 175.453 176.519 -0.246 0.000 1.151 55 W CA -0.954 56.292 57.345 -0.164 0.000 1.111 55 W CB 1.007 30.394 29.460 -0.122 0.000 1.449 55 W HN 0.213 nan 8.180 nan 0.000 0.572 56 T N 1.432 115.982 114.554 -0.006 0.000 2.863 56 T HA 0.681 5.031 4.350 0.000 0.000 0.285 56 T C -1.106 173.572 174.700 -0.036 0.000 1.009 56 T CA -0.515 61.453 62.100 -0.220 0.000 0.989 56 T CB 1.237 69.867 68.868 -0.397 0.000 1.004 56 T HN 0.723 nan 8.240 nan 0.000 0.455 57 A N 2.656 125.445 122.820 -0.052 0.000 2.340 57 A HA 0.686 5.007 4.320 0.000 0.000 0.297 57 A C 0.118 177.697 177.584 -0.009 0.000 1.195 57 A CA -0.652 51.389 52.037 0.006 0.000 0.769 57 A CB 0.760 19.782 19.000 0.036 0.000 1.163 57 A HN 0.711 nan 8.150 nan 0.000 0.472 58 S N 0.908 116.603 115.700 -0.008 0.000 2.576 58 S HA 0.373 4.843 4.470 0.000 0.000 0.276 58 S C 0.798 175.406 174.600 0.013 0.000 1.339 58 S CA -0.254 57.947 58.200 0.002 0.000 1.039 58 S CB 0.361 63.559 63.200 -0.003 0.000 0.902 58 S HN 1.242 nan 8.310 nan 0.000 0.516 59 C N 1.479 120.794 119.300 0.023 0.000 2.480 59 C HA 0.882 5.343 4.460 0.000 0.000 0.358 59 C C 0.757 175.758 174.990 0.019 0.000 1.309 59 C CA -0.891 58.143 59.018 0.027 0.000 2.465 59 C CB -0.668 27.096 27.740 0.040 0.000 2.379 59 C HN 0.915 nan 8.230 nan 0.000 0.642 60 A N 1.213 124.046 122.820 0.021 0.000 2.252 60 A HA 0.796 5.116 4.320 0.000 0.000 0.305 60 A C 0.300 177.894 177.584 0.016 0.000 1.097 60 A CA -0.027 52.020 52.037 0.016 0.000 0.849 60 A CB 0.148 19.159 19.000 0.018 0.000 1.142 60 A HN 2.113 nan 8.150 nan 0.000 0.499 61 A N -0.555 122.273 122.820 0.012 0.000 2.310 61 A HA 0.768 5.088 4.320 0.000 0.000 0.299 61 A C 0.098 177.688 177.584 0.010 0.000 1.147 61 A CA 0.221 52.263 52.037 0.008 0.000 0.818 61 A CB 0.447 19.451 19.000 0.006 0.000 1.096 61 A HN 2.453 nan 8.150 nan 0.000 0.495 62 A N 2.100 124.922 122.820 0.003 0.000 2.605 62 A HA 0.645 4.965 4.320 0.000 0.000 0.294 62 A C -0.807 176.770 177.584 -0.011 0.000 1.062 62 A CA -0.755 51.284 52.037 0.003 0.000 0.682 62 A CB 0.648 19.655 19.000 0.012 0.000 1.278 62 A HN 0.807 nan 8.150 nan 0.000 0.410 63 E N 0.979 121.175 120.200 -0.007 0.000 2.371 63 E HA 0.535 4.885 4.350 0.000 0.000 0.257 63 E C 0.559 177.138 176.600 -0.036 0.000 1.134 63 E CA 0.088 56.479 56.400 -0.016 0.000 0.919 63 E CB 0.664 30.362 29.700 -0.004 0.000 1.025 63 E HN 1.070 nan 8.360 nan 0.000 0.438 64 A N 1.963 124.754 122.820 -0.048 0.000 2.587 64 A HA -0.016 4.304 4.320 0.000 0.000 0.233 64 A C -0.028 177.513 177.584 -0.072 0.000 1.049 64 A CA 0.414 52.400 52.037 -0.085 0.000 0.754 64 A CB -0.338 18.625 19.000 -0.062 0.000 0.977 64 A HN 0.733 nan 8.150 nan 0.000 0.509 65 K N -1.082 119.219 120.400 -0.165 0.000 3.230 65 K HA -0.137 4.183 4.320 0.000 0.000 0.285 65 K C -0.594 176.085 176.600 0.131 0.000 1.196 65 K CA 0.794 57.085 56.287 0.008 0.000 0.838 65 K CB -2.232 30.349 32.500 0.134 0.000 1.262 65 K HN 0.433 nan 8.250 nan 0.000 0.492 66 V N 1.262 121.195 119.914 0.031 0.000 2.459 66 V HA 0.222 4.342 4.120 0.000 0.000 0.295 66 V C 0.526 176.721 176.094 0.169 0.000 1.029 66 V CA -0.567 61.796 62.300 0.106 0.000 0.874 66 V CB 1.969 33.826 31.823 0.056 0.000 0.985 66 V HN 0.137 nan 8.190 nan 0.000 0.438 67 T N 3.854 118.561 114.554 0.254 0.000 2.743 67 T HA 0.387 4.737 4.350 0.000 0.000 0.293 67 T C 0.194 175.058 174.700 0.273 0.000 0.945 67 T CA -0.221 62.081 62.100 0.337 0.000 1.030 67 T CB 0.778 69.874 68.868 0.378 0.000 0.912 67 T HN 0.694 nan 8.240 nan 0.000 0.483 68 S N 1.976 117.829 115.700 0.255 0.000 2.608 68 S HA 0.779 5.249 4.470 0.000 0.000 0.291 68 S C 0.033 174.737 174.600 0.174 0.000 1.146 68 S CA -0.979 57.326 58.200 0.176 0.000 1.043 68 S CB 1.534 64.799 63.200 0.108 0.000 1.037 68 S HN 0.901 nan 8.310 nan 0.000 0.520 69 A N 1.785 124.644 122.820 0.065 0.000 2.325 69 A HA 0.845 5.165 4.320 0.000 0.000 0.333 69 A C -0.694 176.811 177.584 -0.131 0.000 1.155 69 A CA -0.726 51.224 52.037 -0.144 0.000 0.814 69 A CB 0.310 19.237 19.000 -0.121 0.000 1.206 69 A HN 0.785 nan 8.150 nan 0.000 0.482 70 I N 1.515 121.958 120.570 -0.211 0.000 2.533 70 I HA 0.327 4.497 4.170 0.000 0.000 0.290 70 I C 0.025 176.059 176.117 -0.138 0.000 1.056 70 I CA -0.565 60.664 61.300 -0.118 0.000 1.057 70 I CB 2.632 40.589 38.000 -0.071 0.000 1.240 70 I HN 0.729 nan 8.210 nan 0.000 0.423 71 T N 3.777 118.280 114.554 -0.085 0.000 2.856 71 T HA 0.579 4.929 4.350 0.000 0.000 0.292 71 T C -0.063 174.621 174.700 -0.026 0.000 0.980 71 T CA -0.583 61.473 62.100 -0.072 0.000 1.091 71 T CB 1.145 69.978 68.868 -0.058 0.000 0.936 71 T HN 0.306 nan 8.240 nan 0.000 0.503 72 I N 2.881 123.443 120.570 -0.012 0.000 2.421 72 I HA 0.147 4.317 4.170 0.000 0.000 0.291 72 I C 0.661 176.805 176.117 0.045 0.000 1.089 72 I CA -0.019 61.334 61.300 0.089 0.000 1.354 72 I CB 0.501 38.551 38.000 0.083 0.000 1.413 72 I HN 0.616 nan 8.210 nan 0.000 0.513 73 S N 6.914 122.629 115.700 0.025 0.000 2.462 73 S HA 0.525 4.995 4.470 0.000 0.000 0.294 73 S C -0.043 174.262 174.600 -0.492 0.000 1.144 73 S CA -0.643 57.455 58.200 -0.171 0.000 1.088 73 S CB 1.061 64.165 63.200 -0.160 0.000 1.009 73 S HN 0.359 nan 8.310 nan 0.000 0.484 74 L N 5.357 126.282 121.223 -0.496 0.000 2.436 74 L HA 0.331 4.671 4.340 0.000 0.000 0.265 74 L C -1.385 175.019 176.870 -0.776 0.000 1.168 74 L CA -1.493 52.886 54.840 -0.768 0.000 0.815 74 L CB 0.379 42.169 42.059 -0.449 0.000 1.109 74 L HN 0.460 nan 8.230 nan 0.000 0.462 75 P HA 0.150 nan 4.420 nan 0.000 0.329 75 P C -0.348 176.748 177.300 -0.340 0.000 1.319 75 P CA -0.262 62.513 63.100 -0.542 0.000 0.742 75 P CB 0.803 32.243 31.700 -0.434 0.000 1.564 76 N N -1.070 117.496 118.700 -0.222 0.000 2.349 76 N HA -0.084 4.656 4.740 0.000 0.000 0.180 76 N C 1.572 176.996 175.510 -0.143 0.000 1.024 76 N CA 0.797 53.749 53.050 -0.164 0.000 0.869 76 N CB -0.341 38.078 38.487 -0.114 0.000 1.022 76 N HN 0.333 nan 8.380 nan 0.000 0.433 77 E N 0.641 120.769 120.200 -0.120 0.000 2.097 77 E HA -0.114 4.236 4.350 0.000 0.000 0.196 77 E C 0.136 176.644 176.600 -0.153 0.000 1.000 77 E CA 0.850 57.191 56.400 -0.099 0.000 0.804 77 E CB -0.304 29.361 29.700 -0.059 0.000 0.740 77 E HN 0.354 nan 8.360 nan 0.000 0.454 78 L N 0.753 121.857 121.223 -0.198 0.000 2.399 78 L HA 0.286 4.626 4.340 0.000 0.000 0.257 78 L C 0.655 177.376 176.870 -0.248 0.000 1.236 78 L CA -0.076 54.611 54.840 -0.256 0.000 1.144 78 L CB 0.173 42.040 42.059 -0.321 0.000 1.379 78 L HN 0.024 nan 8.230 nan 0.000 0.414 79 S N -1.232 114.343 115.700 -0.208 0.000 2.290 79 S HA 0.011 4.481 4.470 0.000 0.000 0.266 79 S C 0.636 175.144 174.600 -0.152 0.000 0.995 79 S CA 0.024 58.116 58.200 -0.180 0.000 1.482 79 S CB 0.389 63.488 63.200 -0.169 0.000 1.176 79 S HN 0.603 nan 8.310 nan 0.000 0.599 80 S N 1.508 117.108 115.700 -0.167 0.000 2.579 80 S HA 0.338 4.808 4.470 0.000 0.000 0.275 80 S C 0.909 175.407 174.600 -0.170 0.000 1.345 80 S CA -0.350 57.758 58.200 -0.154 0.000 1.031 80 S CB 0.493 63.579 63.200 -0.190 0.000 0.892 80 S HN 0.339 nan 8.310 nan 0.000 0.529 81 E N 0.967 121.092 120.200 -0.126 0.000 2.171 81 E HA -0.208 4.142 4.350 0.000 0.000 0.197 81 E C 2.082 178.598 176.600 -0.139 0.000 0.997 81 E CA 1.125 57.460 56.400 -0.108 0.000 0.810 81 E CB -0.097 29.565 29.700 -0.064 0.000 0.738 81 E HN 0.662 nan 8.360 nan 0.000 0.467 82 R N 0.361 120.732 120.500 -0.214 0.000 2.062 82 R HA 0.008 4.348 4.340 0.000 0.000 0.226 82 R C 2.014 178.150 176.300 -0.272 0.000 1.125 82 R CA 0.645 56.595 56.100 -0.250 0.000 0.966 82 R CB 0.033 30.103 30.300 -0.384 0.000 0.861 82 R HN 0.104 nan 8.270 nan 0.000 0.433 83 N N 0.711 119.201 118.700 -0.350 0.000 2.443 83 N HA -0.144 4.596 4.740 0.000 0.000 0.184 83 N C 1.258 176.633 175.510 -0.225 0.000 1.037 83 N CA 0.932 53.807 53.050 -0.292 0.000 0.896 83 N CB 0.130 38.432 38.487 -0.310 0.000 0.959 83 N HN 0.251 nan 8.380 nan 0.000 0.442 84 K N 0.530 120.818 120.400 -0.187 0.000 2.186 84 K HA -0.032 4.288 4.320 0.000 0.000 0.202 84 K C 1.419 177.954 176.600 -0.108 0.000 1.052 84 K CA 0.499 56.697 56.287 -0.147 0.000 0.965 84 K CB 0.127 32.553 32.500 -0.124 0.000 0.746 84 K HN -0.071 nan 8.250 nan 0.000 0.457 85 Q N 0.854 120.596 119.800 -0.097 0.000 2.466 85 Q HA 0.041 4.381 4.340 0.000 0.000 0.210 85 Q C -0.574 175.397 176.000 -0.048 0.000 0.961 85 Q CA 0.216 55.983 55.803 -0.061 0.000 0.953 85 Q CB 0.038 28.744 28.738 -0.054 0.000 1.011 85 Q HN 0.030 nan 8.270 nan 0.000 0.516 86 L N 0.698 121.880 121.223 -0.067 0.000 2.467 86 L HA 0.085 4.425 4.340 0.000 0.000 0.270 86 L C 0.286 177.171 176.870 0.024 0.000 1.205 86 L CA 0.751 55.569 54.840 -0.037 0.000 0.828 86 L CB 0.565 42.581 42.059 -0.071 0.000 1.101 86 L HN -0.036 nan 8.230 nan 0.000 0.479 87 K N 0.946 121.383 120.400 0.063 0.000 2.130 87 K HA 0.537 4.857 4.320 0.000 0.000 0.268 87 K C -0.850 175.898 176.600 0.246 0.000 0.983 87 K CA -0.727 55.641 56.287 0.134 0.000 0.893 87 K CB 1.622 34.206 32.500 0.140 0.000 1.066 87 K HN 0.281 nan 8.250 nan 0.000 0.450 88 V N 0.214 120.264 119.914 0.227 0.000 3.109 88 V HA 0.629 4.749 4.120 0.000 0.000 0.317 88 V C 0.801 177.009 176.094 0.191 0.000 1.074 88 V CA -0.463 61.970 62.300 0.221 0.000 1.033 88 V CB 1.622 33.532 31.823 0.145 0.000 1.111 88 V HN 1.042 nan 8.190 nan 0.000 0.458 89 G N 1.790 110.595 108.800 0.007 0.000 4.504 89 G HA2 0.365 4.325 3.960 0.000 0.000 0.229 89 G HA3 0.365 4.325 3.960 0.000 0.000 0.229 89 G C -0.388 174.162 174.900 -0.583 0.000 3.132 89 G CA -0.469 44.505 45.100 -0.210 0.000 0.731 89 G HN 0.552 nan 8.290 nan 0.000 0.253 90 R N -0.815 119.523 120.500 -0.270 0.000 6.815 90 R HA 0.085 4.425 4.340 0.000 0.000 0.270 90 R C -1.538 174.715 176.300 -0.079 0.000 0.799 90 R CA -0.572 55.404 56.100 -0.207 0.000 1.714 90 R CB -0.020 30.005 30.300 -0.457 0.000 1.269 90 R HN 0.194 nan 8.270 nan 0.000 0.811 91 V N 4.280 124.252 119.914 0.097 0.000 2.448 91 V HA 0.567 4.687 4.120 0.000 0.000 0.295 91 V C -0.495 175.719 176.094 0.200 0.000 1.025 91 V CA -0.823 61.547 62.300 0.115 0.000 0.859 91 V CB 1.753 33.651 31.823 0.124 0.000 0.988 91 V HN 0.509 nan 8.190 nan 0.000 0.431 92 L N 6.152 127.426 121.223 0.085 0.000 2.333 92 L HA 0.740 5.080 4.340 0.000 0.000 0.280 92 L C -1.104 175.844 176.870 0.130 0.000 1.004 92 L CA -0.403 54.495 54.840 0.095 0.000 0.820 92 L CB 1.566 43.663 42.059 0.063 0.000 1.247 92 L HN 0.612 nan 8.230 nan 0.000 0.416 93 L N 5.449 126.776 121.223 0.172 0.000 2.287 93 L HA 0.562 4.902 4.340 0.000 0.000 0.287 93 L C -1.191 175.829 176.870 0.251 0.000 1.022 93 L CA 0.150 55.114 54.840 0.207 0.000 0.814 93 L CB 1.100 43.312 42.059 0.255 0.000 1.217 93 L HN 0.741 nan 8.230 nan 0.000 0.420 94 W N 5.307 126.610 121.300 0.004 0.000 2.485 94 W HA 0.704 5.364 4.660 0.000 0.000 0.364 94 W C -1.068 175.462 176.519 0.018 0.000 1.171 94 W CA -0.305 57.021 57.345 -0.031 0.000 1.304 94 W CB 1.551 30.965 29.460 -0.076 0.000 1.335 94 W HN 0.403 nan 8.180 nan 0.000 0.643 95 L N 2.404 123.837 121.223 0.351 0.000 2.666 95 L HA 0.448 4.788 4.340 0.000 0.000 0.258 95 L C -0.243 176.763 176.870 0.226 0.000 0.991 95 L CA -0.181 54.822 54.840 0.271 0.000 0.916 95 L CB 0.961 43.118 42.059 0.164 0.000 1.199 95 L HN 0.507 nan 8.230 nan 0.000 0.439 96 G N 5.809 114.826 108.800 0.361 0.000 3.058 96 G HA2 0.447 4.407 3.960 0.000 0.000 0.316 96 G HA3 0.447 4.407 3.960 0.000 0.000 0.316 96 G C -0.151 174.867 174.900 0.197 0.000 0.951 96 G CA -0.450 44.822 45.100 0.287 0.000 1.535 96 G HN 0.573 nan 8.290 nan 0.000 0.500 97 L N 0.975 122.270 121.223 0.120 0.000 2.418 97 L HA 0.786 5.126 4.340 0.000 0.000 0.265 97 L C 0.427 177.340 176.870 0.071 0.000 1.143 97 L CA -1.231 53.662 54.840 0.088 0.000 0.809 97 L CB 0.700 42.796 42.059 0.062 0.000 1.124 97 L HN 0.274 nan 8.230 nan 0.000 0.456 98 L N 0.600 121.859 121.223 0.059 0.000 2.453 98 L HA 0.433 4.773 4.340 0.000 0.000 0.261 98 L C -1.332 175.556 176.870 0.031 0.000 1.179 98 L CA -0.927 53.942 54.840 0.048 0.000 0.813 98 L CB -0.746 41.339 42.059 0.044 0.000 1.110 98 L HN 0.488 nan 8.230 nan 0.000 0.466 99 P HA -0.244 nan 4.420 nan 0.000 0.218 99 P C 0.789 178.096 177.300 0.012 0.000 1.150 99 P CA 2.066 65.176 63.100 0.017 0.000 0.841 99 P CB -0.003 31.707 31.700 0.016 0.000 0.784 100 S N -1.973 113.734 115.700 0.012 0.000 2.556 100 S HA 0.162 4.632 4.470 0.000 0.000 0.216 100 S C 0.880 175.483 174.600 0.005 0.000 0.970 100 S CA -0.531 57.673 58.200 0.008 0.000 0.912 100 S CB -0.741 62.464 63.200 0.007 0.000 0.790 100 S HN -0.096 nan 8.310 nan 0.000 0.504 101 V N 3.019 122.938 119.914 0.008 0.000 2.924 101 V HA 0.303 4.423 4.120 0.000 0.000 0.305 101 V C 1.382 177.476 176.094 0.000 0.000 1.073 101 V CA 0.530 62.833 62.300 0.004 0.000 1.098 101 V CB 1.235 33.063 31.823 0.009 0.000 1.000 101 V HN 0.624 nan 8.190 nan 0.000 0.484 102 S N 1.453 117.150 115.700 -0.006 0.000 3.039 102 S HA 0.283 4.753 4.470 0.000 0.000 0.251 102 S C 1.123 175.719 174.600 -0.007 0.000 1.064 102 S CA 0.344 58.540 58.200 -0.006 0.000 0.822 102 S CB -0.333 62.862 63.200 -0.008 0.000 0.802 102 S HN 0.996 nan 8.310 nan 0.000 0.519 103 G N 2.569 111.358 108.800 -0.017 0.000 2.647 103 G HA2 0.403 4.363 3.960 0.000 0.000 0.271 103 G HA3 0.403 4.363 3.960 0.000 0.000 0.271 103 G C 0.088 174.985 174.900 -0.006 0.000 1.300 103 G CA 0.229 45.318 45.100 -0.018 0.000 0.997 103 G HN 0.684 nan 8.290 nan 0.000 0.533 104 T N -2.500 112.062 114.554 0.012 0.000 2.907 104 T HA 0.494 4.844 4.350 0.000 0.000 0.298 104 T C -0.205 174.525 174.700 0.050 0.000 1.017 104 T CA -0.644 61.485 62.100 0.048 0.000 1.118 104 T CB 1.512 70.433 68.868 0.089 0.000 0.948 104 T HN 0.415 nan 8.240 nan 0.000 0.531 105 V N 2.898 122.858 119.914 0.076 0.000 2.656 105 V HA 0.658 4.778 4.120 0.000 0.000 0.307 105 V C -0.279 175.917 176.094 0.170 0.000 1.051 105 V CA -1.008 61.351 62.300 0.099 0.000 0.893 105 V CB 1.945 33.809 31.823 0.069 0.000 0.999 105 V HN 0.974 nan 8.190 nan 0.000 0.426 106 K N 1.898 122.456 120.400 0.262 0.000 2.508 106 K HA 0.875 5.195 4.320 0.000 0.000 0.260 106 K C -1.210 175.712 176.600 0.536 0.000 0.949 106 K CA -0.694 55.801 56.287 0.347 0.000 0.834 106 K CB 2.544 35.178 32.500 0.223 0.000 1.365 106 K HN 0.675 nan 8.250 nan 0.000 0.437 107 S N 0.150 116.156 115.700 0.510 0.000 2.596 107 S HA 0.715 5.185 4.470 0.000 0.000 0.270 107 S C -1.541 173.172 174.600 0.187 0.000 1.155 107 S CA -0.770 57.641 58.200 0.352 0.000 0.827 107 S CB 1.439 64.785 63.200 0.244 0.000 1.130 107 S HN 0.845 nan 8.310 nan 0.000 0.467 108 C N -0.323 119.006 119.300 0.048 0.000 3.283 108 C HA 0.750 5.210 4.460 0.000 0.000 0.359 108 C C -1.333 173.704 174.990 0.078 0.000 1.160 108 C CA -0.818 58.241 59.018 0.069 0.000 1.232 108 C CB 0.005 27.649 27.740 -0.161 0.000 1.571 108 C HN 0.599 nan 8.230 nan 0.000 0.522 109 V N 3.257 123.212 119.914 0.068 0.000 2.311 109 V HA 0.743 4.863 4.120 0.000 0.000 0.275 109 V C 0.738 176.816 176.094 -0.027 0.000 1.022 109 V CA 0.589 62.828 62.300 -0.100 0.000 0.830 109 V CB 0.985 32.595 31.823 -0.356 0.000 1.012 109 V HN 1.225 nan 8.190 nan 0.000 0.452 110 T N 1.532 116.139 114.554 0.090 0.000 2.724 110 T HA 0.664 5.014 4.350 0.000 0.000 0.274 110 T C -0.396 174.401 174.700 0.163 0.000 0.984 110 T CA -0.987 61.196 62.100 0.138 0.000 1.024 110 T CB 1.607 70.514 68.868 0.066 0.000 1.320 110 T HN 0.444 nan 8.240 nan 0.000 0.555 111 E N 1.117 121.401 120.200 0.140 0.000 2.313 111 E HA 0.392 4.742 4.350 0.000 0.000 0.272 111 E C -0.413 176.273 176.600 0.142 0.000 1.038 111 E CA -0.583 55.890 56.400 0.123 0.000 0.863 111 E CB 0.509 30.263 29.700 0.090 0.000 1.060 111 E HN 0.555 nan 8.360 nan 0.000 0.402 112 T N 3.494 118.125 114.554 0.128 0.000 2.576 112 T HA -0.106 4.244 4.350 0.000 0.000 0.251 112 T C 0.092 174.877 174.700 0.141 0.000 1.050 112 T CA 0.341 62.536 62.100 0.159 0.000 1.286 112 T CB -0.292 68.628 68.868 0.086 0.000 1.028 112 T HN 0.281 nan 8.240 nan 0.000 0.509 113 Q N 1.890 121.799 119.800 0.182 0.000 2.312 113 Q HA 0.297 4.638 4.340 0.000 0.000 0.236 113 Q C 1.507 177.538 176.000 0.052 0.000 0.965 113 Q CA 0.019 55.841 55.803 0.032 0.000 0.894 113 Q CB 0.843 29.474 28.738 -0.179 0.000 1.225 113 Q HN 0.706 nan 8.270 nan 0.000 0.478 114 T N -2.922 111.642 114.554 0.017 0.000 3.065 114 T HA 0.162 4.512 4.350 0.000 0.000 0.252 114 T C 0.193 174.909 174.700 0.026 0.000 1.099 114 T CA 0.306 62.423 62.100 0.029 0.000 1.063 114 T CB 0.014 68.897 68.868 0.025 0.000 0.948 114 T HN 0.579 nan 8.240 nan 0.000 0.506 115 T N -0.101 114.457 114.554 0.006 0.000 2.876 115 T HA 0.782 5.132 4.350 0.000 0.000 0.289 115 T C 1.280 175.968 174.700 -0.019 0.000 1.014 115 T CA -0.469 61.640 62.100 0.015 0.000 0.986 115 T CB 1.950 70.822 68.868 0.005 0.000 1.021 115 T HN 0.014 nan 8.240 nan 0.000 0.458 116 A N 2.008 124.839 122.820 0.018 0.000 1.898 116 A HA 0.230 4.550 4.320 0.000 0.000 0.216 116 A C 2.518 179.967 177.584 -0.225 0.000 1.181 116 A CA 1.611 53.609 52.037 -0.065 0.000 0.620 116 A CB -1.306 17.831 19.000 0.229 0.000 0.819 116 A HN 1.162 nan 8.150 nan 0.000 0.442 117 A N 0.029 122.845 122.820 -0.008 0.000 1.986 117 A HA 0.050 4.370 4.320 0.000 0.000 0.220 117 A C 2.408 180.019 177.584 0.045 0.000 1.171 117 A CA 2.168 54.253 52.037 0.080 0.000 0.640 117 A CB -0.996 18.035 19.000 0.053 0.000 0.811 117 A HN 1.202 nan 8.150 nan 0.000 0.451 118 A N 0.414 123.197 122.820 -0.061 0.000 2.131 118 A HA -0.070 4.250 4.320 0.000 0.000 0.220 118 A C 2.366 179.874 177.584 -0.125 0.000 1.158 118 A CA 2.023 54.021 52.037 -0.065 0.000 0.665 118 A CB -0.984 17.976 19.000 -0.066 0.000 0.795 118 A HN 1.019 nan 8.150 nan 0.000 0.460 119 S N -0.208 115.302 115.700 -0.317 0.000 2.365 119 S HA -0.237 4.233 4.470 0.000 0.000 0.225 119 S C 1.516 175.940 174.600 -0.293 0.000 1.039 119 S CA 1.612 59.550 58.200 -0.437 0.000 1.033 119 S CB -1.012 61.647 63.200 -0.901 0.000 0.887 119 S HN 0.446 nan 8.310 nan 0.000 0.447 120 F N 2.437 122.319 119.950 -0.112 0.000 2.494 120 F HA 0.045 4.572 4.527 0.000 0.000 0.298 120 F C 2.632 178.403 175.800 -0.050 0.000 1.106 120 F CA 0.842 58.807 58.000 -0.058 0.000 1.452 120 F CB -0.487 38.461 39.000 -0.087 0.000 1.085 120 F HN 0.328 nan 8.300 nan 0.000 0.569 121 Q N -0.816 119.029 119.800 0.075 0.000 2.356 121 Q HA 0.067 4.407 4.340 0.000 0.000 0.205 121 Q C 1.563 177.572 176.000 0.014 0.000 0.901 121 Q CA 0.595 56.421 55.803 0.039 0.000 0.938 121 Q CB 0.524 29.271 28.738 0.015 0.000 1.081 121 Q HN 0.387 nan 8.270 nan 0.000 0.517 122 V N -1.136 118.776 119.914 -0.004 0.000 3.359 122 V HA 0.261 4.381 4.120 0.000 0.000 0.245 122 V C 0.936 177.034 176.094 0.006 0.000 1.247 122 V CA 0.079 62.375 62.300 -0.007 0.000 1.145 122 V CB -0.118 31.693 31.823 -0.021 0.000 0.906 122 V HN 0.136 nan 8.190 nan 0.000 0.464 123 A N 1.285 124.108 122.820 0.004 0.000 2.592 123 A HA 0.072 4.392 4.320 0.000 0.000 0.250 123 A C 1.135 178.770 177.584 0.086 0.000 1.017 123 A CA 0.508 52.575 52.037 0.051 0.000 0.794 123 A CB -0.297 18.718 19.000 0.025 0.000 0.917 123 A HN 0.527 nan 8.150 nan 0.000 0.515 124 L N 1.158 122.457 121.223 0.126 0.000 2.551 124 L HA 0.185 4.526 4.340 0.000 0.000 0.228 124 L C 1.089 178.003 176.870 0.072 0.000 1.153 124 L CA 0.965 55.860 54.840 0.092 0.000 0.851 124 L CB -0.629 41.480 42.059 0.083 0.000 0.959 124 L HN 0.891 nan 8.230 nan 0.000 0.451 125 A N -0.592 122.297 122.820 0.116 0.000 2.547 125 A HA 0.597 4.918 4.320 0.000 0.000 0.298 125 A C -1.316 176.317 177.584 0.081 0.000 1.062 125 A CA -0.397 51.637 52.037 -0.005 0.000 0.748 125 A CB 1.294 20.129 19.000 -0.275 0.000 1.288 125 A HN -0.205 nan 8.150 nan 0.000 0.396 126 V N 1.541 121.502 119.914 0.078 0.000 2.531 126 V HA 0.704 4.824 4.120 0.000 0.000 0.301 126 V C 0.545 176.714 176.094 0.125 0.000 1.034 126 V CA -0.143 62.251 62.300 0.156 0.000 0.865 126 V CB 1.820 33.793 31.823 0.250 0.000 0.995 126 V HN 1.661 nan 8.190 nan 0.000 0.424 127 A N 3.262 126.172 122.820 0.150 0.000 2.350 127 A HA 0.557 4.877 4.320 0.000 0.000 0.293 127 A C -0.330 177.338 177.584 0.140 0.000 1.231 127 A CA 0.004 52.108 52.037 0.110 0.000 0.883 127 A CB -0.009 19.062 19.000 0.118 0.000 1.133 127 A HN 0.779 nan 8.150 nan 0.000 0.533 128 D N 2.006 122.459 120.400 0.089 0.000 2.391 128 D HA 0.157 4.797 4.640 0.000 0.000 0.245 128 D C 0.748 177.074 176.300 0.044 0.000 1.069 128 D CA -0.543 53.507 54.000 0.082 0.000 0.831 128 D CB 1.025 41.862 40.800 0.062 0.000 1.204 128 D HN 0.482 nan 8.370 nan 0.000 0.503 129 N N 2.046 120.774 118.700 0.046 0.000 2.521 129 N HA -0.132 4.608 4.740 0.000 0.000 0.188 129 N C 1.016 176.531 175.510 0.008 0.000 1.146 129 N CA 0.207 53.269 53.050 0.019 0.000 0.893 129 N CB 0.148 38.650 38.487 0.025 0.000 0.975 129 N HN 0.203 nan 8.380 nan 0.000 0.451 130 S N -0.366 115.343 115.700 0.015 0.000 2.489 130 S HA 0.047 4.517 4.470 0.000 0.000 0.228 130 S C 0.513 175.111 174.600 -0.003 0.000 0.995 130 S CA 0.069 58.273 58.200 0.007 0.000 0.934 130 S CB 0.025 63.233 63.200 0.013 0.000 0.771 130 S HN 0.308 nan 8.310 nan 0.000 0.522 131 K N 0.865 121.261 120.400 -0.007 0.000 2.185 131 K HA 0.297 4.617 4.320 0.000 0.000 0.240 131 K C 0.151 176.732 176.600 -0.032 0.000 0.983 131 K CA -0.674 55.602 56.287 -0.017 0.000 0.873 131 K CB 0.601 33.092 32.500 -0.015 0.000 1.118 131 K HN -0.016 nan 8.250 nan 0.000 0.441 132 D N 0.420 120.798 120.400 -0.037 0.000 2.203 132 D HA -0.124 4.516 4.640 0.000 0.000 0.199 132 D C 0.569 176.827 176.300 -0.071 0.000 0.997 132 D CA 1.587 55.558 54.000 -0.049 0.000 0.863 132 D CB 0.125 40.898 40.800 -0.045 0.000 0.928 132 D HN 0.238 nan 8.370 nan 0.000 0.458 133 V N -0.445 119.424 119.914 -0.075 0.000 2.444 133 V HA 0.343 4.463 4.120 0.000 0.000 0.294 133 V C 0.060 176.095 176.094 -0.097 0.000 1.022 133 V CA -0.943 61.293 62.300 -0.107 0.000 0.850 133 V CB 2.012 33.771 31.823 -0.107 0.000 0.992 133 V HN -0.285 nan 8.190 nan 0.000 0.426 134 V N 4.542 124.380 119.914 -0.126 0.000 2.222 134 V HA 0.772 4.892 4.120 0.000 0.000 0.253 134 V C 0.734 176.764 176.094 -0.106 0.000 1.210 134 V CA 0.833 63.081 62.300 -0.087 0.000 1.079 134 V CB -0.422 31.351 31.823 -0.084 0.000 1.265 134 V HN 1.260 nan 8.190 nan 0.000 0.494 135 A N 3.133 125.909 122.820 -0.074 0.000 2.567 135 A HA 1.049 5.370 4.320 0.000 0.000 0.289 135 A C -0.791 176.762 177.584 -0.052 0.000 1.177 135 A CA -0.230 51.767 52.037 -0.065 0.000 0.694 135 A CB 2.016 20.946 19.000 -0.116 0.000 1.292 135 A HN 1.286 nan 8.150 nan 0.000 0.425 136 A N -0.256 122.518 122.820 -0.076 0.000 2.540 136 A HA 0.722 5.042 4.320 0.000 0.000 0.297 136 A C -1.029 176.351 177.584 -0.339 0.000 1.056 136 A CA -0.054 51.847 52.037 -0.225 0.000 0.700 136 A CB 1.236 20.147 19.000 -0.149 0.000 1.280 136 A HN 1.633 nan 8.150 nan 0.000 0.398 137 M N 1.468 120.768 119.600 -0.500 0.000 2.464 137 M HA 0.733 5.213 4.480 0.000 0.000 0.308 137 M C -2.059 173.931 176.300 -0.515 0.000 1.127 137 M CA -0.293 54.798 55.300 -0.347 0.000 0.913 137 M CB 1.684 34.194 32.600 -0.150 0.000 1.689 137 M HN 0.609 nan 8.290 nan 0.000 0.445 138 Y N 3.479 123.825 120.300 0.078 0.000 2.562 138 Y HA 0.443 4.993 4.550 0.000 0.000 0.363 138 Y C -2.440 173.496 175.900 0.060 0.000 0.991 138 Y CA -2.060 56.096 58.100 0.093 0.000 1.121 138 Y CB -0.222 38.411 38.460 0.289 0.000 1.159 138 Y HN 0.415 nan 8.280 nan 0.000 0.651 139 P HA 0.152 nan 4.420 nan 0.000 0.278 139 P C -0.329 177.030 177.300 0.098 0.000 1.238 139 P CA -0.223 62.943 63.100 0.110 0.000 0.794 139 P CB 0.774 32.530 31.700 0.093 0.000 0.955 140 E N 0.953 121.221 120.200 0.113 0.000 2.273 140 E HA -0.207 4.143 4.350 0.000 0.000 0.177 140 E C 0.276 176.868 176.600 -0.013 0.000 1.511 140 E CA 1.228 57.667 56.400 0.065 0.000 0.675 140 E CB -2.012 27.717 29.700 0.049 0.000 1.094 140 E HN 0.664 nan 8.360 nan 0.000 0.348 141 A N -0.491 122.285 122.820 -0.074 0.000 2.011 141 A HA 0.342 4.662 4.320 0.000 0.000 0.170 141 A C 0.515 177.756 177.584 -0.573 0.000 1.938 141 A CA -0.052 51.771 52.037 -0.357 0.000 1.498 141 A CB 0.388 19.121 19.000 -0.445 0.000 1.619 141 A HN 0.109 nan 8.150 nan 0.000 0.343 142 F N 1.551 121.523 119.950 0.038 0.000 2.815 142 F HA 0.406 4.933 4.527 0.000 0.000 0.335 142 F C 0.487 176.312 175.800 0.042 0.000 1.179 142 F CA -0.667 57.341 58.000 0.014 0.000 1.204 142 F CB 0.542 39.526 39.000 -0.027 0.000 1.050 142 F HN -0.065 nan 8.300 nan 0.000 0.510 143 K N 0.124 120.632 120.400 0.180 0.000 2.258 143 K HA 0.365 4.685 4.320 0.000 0.000 0.264 143 K C 1.325 178.024 176.600 0.166 0.000 1.007 143 K CA 0.863 57.256 56.287 0.177 0.000 0.941 143 K CB 0.644 33.248 32.500 0.173 0.000 0.966 143 K HN 0.435 nan 8.250 nan 0.000 0.480 144 G N 1.937 110.850 108.800 0.188 0.000 2.186 144 G HA2 -0.288 3.672 3.960 0.000 0.000 0.266 144 G HA3 -0.288 3.672 3.960 0.000 0.000 0.266 144 G C 0.252 175.229 174.900 0.129 0.000 0.982 144 G CA 0.407 45.603 45.100 0.160 0.000 0.670 144 G HN 0.525 nan 8.290 nan 0.000 0.533 145 I N 0.812 121.463 120.570 0.136 0.000 2.612 145 I HA 0.263 4.433 4.170 0.000 0.000 0.295 145 I C 1.038 177.208 176.117 0.088 0.000 1.011 145 I CA -0.425 60.939 61.300 0.107 0.000 1.326 145 I CB 1.177 39.251 38.000 0.123 0.000 1.427 145 I HN -0.003 nan 8.210 nan 0.000 0.537 146 T N 5.320 119.908 114.554 0.056 0.000 2.907 146 T HA 0.076 4.426 4.350 0.000 0.000 0.298 146 T C 1.041 175.752 174.700 0.018 0.000 1.017 146 T CA -0.448 61.671 62.100 0.031 0.000 1.118 146 T CB 1.060 69.935 68.868 0.010 0.000 0.948 146 T HN 0.339 nan 8.240 nan 0.000 0.531 147 L N 2.767 123.991 121.223 0.002 0.000 2.081 147 L HA -0.111 4.229 4.340 0.000 0.000 0.212 147 L C 2.420 179.271 176.870 -0.033 0.000 1.080 147 L CA 1.813 56.645 54.840 -0.014 0.000 0.754 147 L CB -0.600 41.412 42.059 -0.078 0.000 0.893 147 L HN 0.810 nan 8.230 nan 0.000 0.433 148 E N -1.457 118.716 120.200 -0.046 0.000 2.107 148 E HA -0.251 4.099 4.350 0.000 0.000 0.191 148 E C 2.105 178.686 176.600 -0.031 0.000 0.982 148 E CA 0.882 57.251 56.400 -0.051 0.000 0.809 148 E CB -0.004 29.664 29.700 -0.053 0.000 0.756 148 E HN 0.630 nan 8.360 nan 0.000 0.459 149 Q N 0.231 120.022 119.800 -0.014 0.000 2.084 149 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 149 Q C 2.405 178.400 176.000 -0.008 0.000 0.978 149 Q CA 1.261 57.063 55.803 -0.001 0.000 0.844 149 Q CB -0.053 28.697 28.738 0.020 0.000 0.898 149 Q HN 0.297 nan 8.270 nan 0.000 0.426 150 L N 0.276 121.491 121.223 -0.014 0.000 2.012 150 L HA -0.115 4.225 4.340 0.000 0.000 0.210 150 L C 2.075 178.914 176.870 -0.051 0.000 1.073 150 L CA 2.281 57.090 54.840 -0.052 0.000 0.748 150 L CB -0.763 41.272 42.059 -0.041 0.000 0.891 150 L HN 0.132 nan 8.230 nan 0.000 0.431 151 A N -0.934 121.869 122.820 -0.029 0.000 2.070 151 A HA 0.062 4.382 4.320 0.000 0.000 0.220 151 A C 2.259 179.819 177.584 -0.040 0.000 1.159 151 A CA 1.740 53.756 52.037 -0.035 0.000 0.656 151 A CB -0.827 18.139 19.000 -0.057 0.000 0.800 151 A HN 0.658 nan 8.150 nan 0.000 0.453 152 A N 0.122 122.923 122.820 -0.033 0.000 1.969 152 A HA 0.124 4.444 4.320 0.000 0.000 0.205 152 A C 1.374 178.950 177.584 -0.015 0.000 1.364 152 A CA 0.920 52.942 52.037 -0.025 0.000 0.756 152 A CB -0.003 18.986 19.000 -0.019 0.000 0.988 152 A HN 0.468 nan 8.150 nan 0.000 0.490 153 D N 0.101 120.498 120.400 -0.005 0.000 2.328 153 D HA 0.230 4.870 4.640 0.000 0.000 0.221 153 D C 0.224 176.535 176.300 0.020 0.000 1.072 153 D CA 0.171 54.179 54.000 0.014 0.000 0.850 153 D CB -0.043 40.775 40.800 0.030 0.000 0.922 153 D HN 0.401 nan 8.370 nan 0.000 0.516 154 L N -0.396 120.815 121.223 -0.020 0.000 2.350 154 L HA 0.624 4.964 4.340 0.000 0.000 0.260 154 L C -0.075 176.746 176.870 -0.081 0.000 1.015 154 L CA -0.860 53.956 54.840 -0.040 0.000 0.821 154 L CB 2.382 44.351 42.059 -0.150 0.000 1.370 154 L HN -0.144 nan 8.230 nan 0.000 0.416 155 T N -0.753 113.743 114.554 -0.097 0.000 2.883 155 T HA 0.679 5.029 4.350 0.000 0.000 0.301 155 T C -0.973 173.531 174.700 -0.326 0.000 1.158 155 T CA -0.586 61.371 62.100 -0.238 0.000 1.007 155 T CB 1.546 70.204 68.868 -0.349 0.000 1.186 155 T HN 0.411 nan 8.240 nan 0.000 0.499 156 I N 2.709 123.056 120.570 -0.372 0.000 2.353 156 I HA 0.427 4.597 4.170 0.000 0.000 0.293 156 I C -0.964 174.895 176.117 -0.430 0.000 0.992 156 I CA -0.955 60.188 61.300 -0.262 0.000 1.268 156 I CB 1.018 38.942 38.000 -0.127 0.000 1.387 156 I HN 0.632 nan 8.210 nan 0.000 0.478 157 Y N 5.916 126.206 120.300 -0.017 0.000 2.429 157 Y HA 0.606 5.156 4.550 0.000 0.000 0.342 157 Y C -0.283 175.710 175.900 0.155 0.000 1.004 157 Y CA -0.713 57.411 58.100 0.040 0.000 1.075 157 Y CB 1.872 40.305 38.460 -0.045 0.000 1.214 157 Y HN 0.340 nan 8.280 nan 0.000 0.455 158 L N 3.822 125.269 121.223 0.374 0.000 2.386 158 L HA 0.526 4.866 4.340 0.000 0.000 0.271 158 L C -1.801 175.321 176.870 0.420 0.000 0.993 158 L CA -1.025 54.029 54.840 0.357 0.000 0.819 158 L CB 2.332 44.509 42.059 0.197 0.000 1.294 158 L HN 0.809 nan 8.230 nan 0.000 0.414 159 Y N 3.166 123.613 120.300 0.245 0.000 2.492 159 Y HA 0.624 5.174 4.550 0.000 0.000 0.346 159 Y C -1.030 174.891 175.900 0.034 0.000 0.997 159 Y CA -0.545 57.611 58.100 0.092 0.000 1.025 159 Y CB 2.127 40.524 38.460 -0.105 0.000 1.263 159 Y HN 0.539 nan 8.280 nan 0.000 0.454 160 S N 1.568 116.710 115.700 -0.929 0.000 2.543 160 S HA 0.292 4.762 4.470 0.000 0.000 0.273 160 S C -0.492 173.583 174.600 -0.876 0.000 1.152 160 S CA -0.353 57.440 58.200 -0.678 0.000 0.910 160 S CB 0.977 64.026 63.200 -0.251 0.000 1.105 160 S HN 1.009 nan 8.310 nan 0.000 0.465 161 S N 0.666 116.043 115.700 -0.538 0.000 2.803 161 S HA 0.575 5.045 4.470 0.000 0.000 0.228 161 S C 0.562 175.066 174.600 -0.161 0.000 0.953 161 S CA -0.011 58.021 58.200 -0.279 0.000 0.983 161 S CB -0.716 62.452 63.200 -0.054 0.000 0.784 161 S HN 1.406 nan 8.310 nan 0.000 0.498 162 A N 0.500 123.213 122.820 -0.177 0.000 2.569 162 A HA 0.896 5.216 4.320 0.000 0.000 0.290 162 A C -0.514 177.012 177.584 -0.096 0.000 1.136 162 A CA -0.623 51.354 52.037 -0.100 0.000 0.710 162 A CB 0.659 19.617 19.000 -0.070 0.000 1.303 162 A HN 0.725 nan 8.150 nan 0.000 0.413 163 A N 0.420 123.205 122.820 -0.058 0.000 2.366 163 A HA 0.633 4.953 4.320 0.000 0.000 0.272 163 A C -0.296 177.267 177.584 -0.035 0.000 1.135 163 A CA -0.156 51.855 52.037 -0.044 0.000 0.804 163 A CB -0.182 18.802 19.000 -0.027 0.000 1.064 163 A HN 0.745 nan 8.150 nan 0.000 0.499 164 L N 1.789 122.994 121.223 -0.029 0.000 2.344 164 L HA 0.629 4.969 4.340 0.000 0.000 0.272 164 L C 0.902 177.769 176.870 -0.005 0.000 1.035 164 L CA -0.591 54.240 54.840 -0.015 0.000 0.807 164 L CB 2.019 44.072 42.059 -0.011 0.000 1.237 164 L HN 0.915 nan 8.230 nan 0.000 0.442 165 T N -3.354 111.201 114.554 0.001 0.000 2.940 165 T HA 0.197 4.547 4.350 0.000 0.000 0.288 165 T C 0.699 175.403 174.700 0.008 0.000 1.045 165 T CA -0.719 61.383 62.100 0.004 0.000 1.018 165 T CB 1.636 70.506 68.868 0.004 0.000 1.151 165 T HN 0.684 nan 8.240 nan 0.000 0.529 166 E N 0.274 120.478 120.200 0.008 0.000 2.401 166 E HA -0.068 4.282 4.350 0.000 0.000 0.204 166 E C 0.608 177.216 176.600 0.012 0.000 1.036 166 E CA 0.955 57.360 56.400 0.009 0.000 0.856 166 E CB -0.488 29.216 29.700 0.006 0.000 0.770 166 E HN 0.835 nan 8.360 nan 0.000 0.527 167 G N 0.066 108.875 108.800 0.015 0.000 2.919 167 G HA2 0.141 4.101 3.960 0.000 0.000 0.303 167 G HA3 0.141 4.101 3.960 0.000 0.000 0.303 167 G C -0.773 174.143 174.900 0.026 0.000 1.611 167 G CA -0.553 44.560 45.100 0.021 0.000 0.876 167 G HN -0.059 nan 8.290 nan 0.000 0.481 168 D N 0.283 120.702 120.400 0.032 0.000 2.526 168 D HA 0.107 4.747 4.640 0.000 0.000 0.293 168 D C 0.682 177.015 176.300 0.054 0.000 1.081 168 D CA 0.544 54.565 54.000 0.035 0.000 0.924 168 D CB 1.443 42.257 40.800 0.023 0.000 1.498 168 D HN 0.250 nan 8.370 nan 0.000 0.497 169 V N 2.540 122.490 119.914 0.060 0.000 2.409 169 V HA 0.409 4.529 4.120 0.000 0.000 0.291 169 V C -0.161 175.989 176.094 0.093 0.000 1.020 169 V CA -0.576 61.776 62.300 0.086 0.000 0.848 169 V CB 2.358 34.231 31.823 0.083 0.000 0.990 169 V HN 0.013 nan 8.190 nan 0.000 0.430 170 I N 5.134 125.784 120.570 0.133 0.000 2.354 170 I HA 0.343 4.513 4.170 0.000 0.000 0.286 170 I C -0.347 175.885 176.117 0.191 0.000 1.007 170 I CA -0.647 60.719 61.300 0.110 0.000 1.167 170 I CB 1.962 40.015 38.000 0.089 0.000 1.320 170 I HN 0.308 nan 8.210 nan 0.000 0.458 171 V N 6.663 126.641 119.914 0.106 0.000 2.455 171 V HA 0.120 4.240 4.120 0.000 0.000 0.273 171 V C -0.264 175.850 176.094 0.032 0.000 1.045 171 V CA -0.349 62.030 62.300 0.132 0.000 0.976 171 V CB 0.440 32.307 31.823 0.072 0.000 0.993 171 V HN 0.517 nan 8.190 nan 0.000 0.475 172 H N 4.421 123.447 119.070 -0.074 0.000 2.488 172 H HA 0.625 5.181 4.556 0.000 0.000 0.322 172 H C -0.522 174.627 175.328 -0.299 0.000 1.078 172 H CA -0.541 55.314 56.048 -0.321 0.000 1.260 172 H CB 1.377 30.668 29.762 -0.785 0.000 1.425 172 H HN 0.460 nan 8.280 nan 0.000 0.471 173 L N 3.256 124.240 121.223 -0.399 0.000 2.325 173 L HA 0.369 4.709 4.340 0.000 0.000 0.281 173 L C -0.690 175.786 176.870 -0.657 0.000 1.004 173 L CA -0.369 54.154 54.840 -0.527 0.000 0.823 173 L CB 1.213 42.797 42.059 -0.790 0.000 1.236 173 L HN 0.672 nan 8.230 nan 0.000 0.415 174 E N 4.760 124.722 120.200 -0.396 0.000 2.165 174 E HA 0.554 4.904 4.350 0.000 0.000 0.266 174 E C -1.354 175.092 176.600 -0.257 0.000 0.889 174 E CA -0.732 55.481 56.400 -0.310 0.000 0.756 174 E CB 2.557 32.167 29.700 -0.150 0.000 1.131 174 E HN 0.295 nan 8.360 nan 0.000 0.411 175 V N 2.921 122.692 119.914 -0.238 0.000 2.487 175 V HA 0.188 4.308 4.120 0.000 0.000 0.298 175 V C -0.038 176.037 176.094 -0.032 0.000 1.028 175 V CA -0.834 61.406 62.300 -0.101 0.000 0.860 175 V CB 1.793 33.602 31.823 -0.023 0.000 0.991 175 V HN 0.636 nan 8.190 nan 0.000 0.427 176 E N 5.158 125.289 120.200 -0.116 0.000 2.313 176 E HA 0.443 4.793 4.350 0.000 0.000 0.276 176 E C -0.802 175.805 176.600 0.011 0.000 1.031 176 E CA -0.249 56.027 56.400 -0.207 0.000 0.857 176 E CB 0.876 30.307 29.700 -0.450 0.000 1.040 176 E HN 0.889 nan 8.360 nan 0.000 0.408 177 H N -1.251 117.951 119.070 0.221 0.000 3.017 177 H HA 0.268 4.824 4.556 0.000 0.000 0.346 177 H C -0.629 174.769 175.328 0.118 0.000 1.286 177 H CA -1.021 55.169 56.048 0.237 0.000 1.120 177 H CB 0.169 29.992 29.762 0.102 0.000 1.860 177 H HN 0.140 nan 8.280 nan 0.000 0.542 178 V N 1.625 121.509 119.914 -0.050 0.000 2.694 178 V HA -0.025 4.095 4.120 0.000 0.000 0.306 178 V C 1.263 177.349 176.094 -0.014 0.000 1.054 178 V CA 0.111 62.204 62.300 -0.345 0.000 1.161 178 V CB -0.048 31.601 31.823 -0.290 0.000 0.916 178 V HN 0.662 nan 8.190 nan 0.000 0.490 179 R N 5.232 125.703 120.500 -0.049 0.000 2.489 179 R HA 0.215 4.555 4.340 0.000 0.000 0.287 179 R C -2.311 174.009 176.300 0.034 0.000 1.053 179 R CA -1.173 54.950 56.100 0.037 0.000 1.036 179 R CB 0.526 30.839 30.300 0.022 0.000 0.966 179 R HN 0.517 nan 8.270 nan 0.000 0.432 180 P HA 0.098 nan 4.420 nan 0.000 0.272 180 P C -0.113 177.221 177.300 0.057 0.000 1.240 180 P CA -0.275 62.840 63.100 0.026 0.000 0.791 180 P CB 0.876 32.575 31.700 -0.000 0.000 0.978 181 T N -0.447 114.163 114.554 0.094 0.000 3.031 181 T HA 0.030 4.380 4.350 0.000 0.000 0.254 181 T C 1.298 176.155 174.700 0.261 0.000 1.060 181 T CA 0.821 63.016 62.100 0.158 0.000 1.135 181 T CB -0.542 68.431 68.868 0.175 0.000 0.896 181 T HN 0.215 nan 8.240 nan 0.000 0.472 182 F N 2.826 122.760 119.950 -0.027 0.000 2.202 182 F HA -0.056 4.471 4.527 0.000 0.000 0.301 182 F C 2.165 177.932 175.800 -0.055 0.000 1.082 182 F CA 0.688 58.667 58.000 -0.035 0.000 1.313 182 F CB -1.044 37.938 39.000 -0.030 0.000 1.024 182 F HN 0.321 nan 8.300 nan 0.000 0.495 183 D N -0.448 120.038 120.400 0.144 0.000 2.265 183 D HA -0.204 4.436 4.640 0.000 0.000 0.208 183 D C 1.239 177.520 176.300 -0.032 0.000 0.977 183 D CA 1.672 55.696 54.000 0.038 0.000 0.871 183 D CB -0.550 40.272 40.800 0.037 0.000 0.925 183 D HN 0.271 nan 8.370 nan 0.000 0.485 184 D N -0.752 119.637 120.400 -0.018 0.000 2.348 184 D HA 0.069 4.709 4.640 0.000 0.000 0.211 184 D C 0.121 176.348 176.300 -0.122 0.000 0.998 184 D CA 0.412 54.377 54.000 -0.058 0.000 0.873 184 D CB 0.468 41.259 40.800 -0.015 0.000 0.925 184 D HN 0.162 nan 8.370 nan 0.000 0.524 185 S N -0.541 115.060 115.700 -0.165 0.000 2.651 185 S HA 0.462 4.932 4.470 0.000 0.000 0.279 185 S C -0.640 173.803 174.600 -0.263 0.000 1.148 185 S CA -0.773 57.307 58.200 -0.200 0.000 0.837 185 S CB 1.666 64.797 63.200 -0.114 0.000 1.138 185 S HN -0.110 nan 8.310 nan 0.000 0.478 186 F N 1.564 121.471 119.950 -0.071 0.000 2.380 186 F HA 0.433 4.960 4.527 0.000 0.000 0.321 186 F C 1.276 177.014 175.800 -0.105 0.000 1.103 186 F CA -0.369 57.589 58.000 -0.069 0.000 1.067 186 F CB 0.637 39.612 39.000 -0.042 0.000 1.265 186 F HN 0.341 nan 8.300 nan 0.000 0.517 187 T N 4.255 118.898 114.554 0.149 0.000 2.832 187 T HA 0.250 4.600 4.350 0.000 0.000 0.296 187 T C -2.015 172.708 174.700 0.040 0.000 0.968 187 T CA -0.967 61.143 62.100 0.017 0.000 1.107 187 T CB 0.458 69.328 68.868 0.004 0.000 0.916 187 T HN 0.281 nan 8.240 nan 0.000 0.517 188 P HA 0.305 nan 4.420 nan 0.000 0.273 188 P C -0.556 176.758 177.300 0.024 0.000 1.250 188 P CA -0.479 62.636 63.100 0.025 0.000 0.793 188 P CB 0.461 32.176 31.700 0.024 0.000 1.011 189 V N -2.688 117.249 119.914 0.039 0.000 2.881 189 V HA 0.817 4.937 4.120 0.000 0.000 0.316 189 V C -0.582 175.604 176.094 0.153 0.000 1.070 189 V CA -0.685 61.646 62.300 0.052 0.000 0.976 189 V CB 1.085 32.925 31.823 0.027 0.000 1.038 189 V HN 0.832 nan 8.190 nan 0.000 0.446 190 Y N 0.000 120.287 120.300 -0.022 0.000 2.660 190 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 190 Y CA 0.000 58.090 58.100 -0.018 0.000 1.940 190 Y CB 0.000 38.451 38.460 -0.016 0.000 1.050 190 Y HN 0.000 nan 8.280 nan 0.000 0.758