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 3i1n_1_M DATA FIRST_RESID 1 DATA SEQUENCE MLQPKRTKFR KMHKGRNRGL AQGTDVSFGS FGLKAVGRGR LTARQIEAAR DATA SEQUENCE RAMTRAVKRQ GKIWIRVFPD KPITEKPLAV RMGKGKGNVE YWVALIQPGK DATA SEQUENCE VLYEMDGVPE ELAREAFKLA AAKLPIKTTF VTKTVM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.239 176.300 -0.101 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.039 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.026 0.000 1.302 2 L N 3.784 124.908 121.223 -0.165 0.000 1.482 2 L HA 0.094 4.434 4.340 0.000 0.000 0.491 2 L C -1.516 175.062 176.870 -0.487 0.000 1.001 2 L CA 0.995 55.630 54.840 -0.340 0.000 1.133 2 L CB -0.059 41.767 42.059 -0.388 0.000 1.789 2 L HN 0.920 nan 8.230 nan 0.000 0.999 3 Q N 2.927 122.378 119.800 -0.582 0.000 2.898 3 Q HA 0.518 4.858 4.340 0.000 0.000 0.228 3 Q C -2.895 172.905 176.000 -0.333 0.000 1.012 3 Q CA -1.496 53.911 55.803 -0.660 0.000 0.972 3 Q CB 0.335 28.533 28.738 -0.900 0.000 2.038 3 Q HN 0.271 nan 8.270 nan 0.000 0.497 4 P HA -0.013 nan 4.420 nan 0.000 0.264 4 P C -0.375 176.812 177.300 -0.187 0.000 1.183 4 P CA 0.057 63.079 63.100 -0.132 0.000 0.763 4 P CB 0.549 32.100 31.700 -0.248 0.000 0.807 5 K N 1.704 122.051 120.400 -0.088 0.000 2.365 5 K HA -0.024 4.296 4.320 0.000 0.000 0.199 5 K C 1.080 177.643 176.600 -0.061 0.000 1.045 5 K CA 0.808 57.054 56.287 -0.069 0.000 0.962 5 K CB 0.185 32.658 32.500 -0.045 0.000 0.759 5 K HN 0.387 nan 8.250 nan 0.000 0.469 6 R N -0.003 120.456 120.500 -0.068 0.000 2.728 6 R HA 0.160 4.500 4.340 0.000 0.000 0.274 6 R C -1.768 174.516 176.300 -0.026 0.000 1.030 6 R CA -0.440 55.638 56.100 -0.036 0.000 0.876 6 R CB 1.935 32.211 30.300 -0.040 0.000 1.259 6 R HN 0.085 nan 8.270 nan 0.000 0.468 7 T N -0.558 114.002 114.554 0.009 0.000 2.942 7 T HA 0.319 4.669 4.350 0.000 0.000 0.327 7 T C -0.244 174.438 174.700 -0.031 0.000 1.360 7 T CA -0.992 61.130 62.100 0.036 0.000 1.055 7 T CB 1.695 70.665 68.868 0.171 0.000 1.261 7 T HN 0.409 nan 8.240 nan 0.000 0.485 8 K N 0.166 120.508 120.400 -0.096 0.000 2.296 8 K HA 0.406 4.726 4.320 0.000 0.000 0.200 8 K C -0.480 175.734 176.600 -0.644 0.000 1.048 8 K CA 0.543 56.610 56.287 -0.366 0.000 0.966 8 K CB -0.295 31.956 32.500 -0.416 0.000 0.754 8 K HN 0.611 nan 8.250 nan 0.000 0.466 9 F N -0.996 118.974 119.950 0.033 0.000 2.588 9 F HA 0.386 4.913 4.527 0.000 0.000 0.310 9 F C 1.203 177.032 175.800 0.049 0.000 1.082 9 F CA -1.163 56.851 58.000 0.022 0.000 0.929 9 F CB 1.539 40.532 39.000 -0.010 0.000 1.254 9 F HN -0.409 nan 8.300 nan 0.000 0.455 10 R N 0.960 121.600 120.500 0.234 0.000 2.075 10 R HA 0.138 4.478 4.340 0.000 0.000 0.226 10 R C -0.332 176.008 176.300 0.067 0.000 1.114 10 R CA 1.175 57.359 56.100 0.140 0.000 0.972 10 R CB 0.128 30.485 30.300 0.095 0.000 0.869 10 R HN 0.619 nan 8.270 nan 0.000 0.437 11 K N -0.218 120.208 120.400 0.044 0.000 2.422 11 K HA 0.393 4.713 4.320 0.000 0.000 0.251 11 K C -0.452 176.112 176.600 -0.061 0.000 0.933 11 K CA -0.507 55.751 56.287 -0.049 0.000 0.798 11 K CB 2.753 35.223 32.500 -0.050 0.000 1.238 11 K HN -0.109 nan 8.250 nan 0.000 0.428 12 M N 1.151 120.701 119.600 -0.083 0.000 2.724 12 M HA 0.286 4.766 4.480 0.000 0.000 0.310 12 M C 0.955 177.243 176.300 -0.020 0.000 1.217 12 M CA -0.582 54.669 55.300 -0.081 0.000 0.894 12 M CB 1.582 34.161 32.600 -0.036 0.000 1.719 12 M HN 0.753 nan 8.290 nan 0.000 0.479 13 H N 0.517 119.546 119.070 -0.069 0.000 2.267 13 H HA -0.101 4.455 4.556 0.000 0.000 0.302 13 H C 1.371 176.665 175.328 -0.057 0.000 1.056 13 H CA 2.125 58.133 56.048 -0.065 0.000 1.269 13 H CB 0.532 30.258 29.762 -0.060 0.000 1.385 13 H HN 0.592 nan 8.280 nan 0.000 0.501 14 K N -2.694 117.763 120.400 0.095 0.000 1.531 14 K HA -0.024 4.296 4.320 0.000 0.000 0.116 14 K C 0.660 177.272 176.600 0.020 0.000 2.527 14 K CA 0.813 57.113 56.287 0.023 0.000 1.110 14 K CB -0.603 31.893 32.500 -0.006 0.000 2.807 14 K HN 0.584 nan 8.250 nan 0.000 0.340 15 G N 1.496 110.308 108.800 0.021 0.000 2.591 15 G HA2 -0.250 3.710 3.960 0.000 0.000 0.278 15 G HA3 -0.250 3.710 3.960 0.000 0.000 0.278 15 G C -0.717 174.189 174.900 0.010 0.000 1.293 15 G CA 0.633 45.744 45.100 0.018 0.000 0.930 15 G HN 0.377 nan 8.290 nan 0.000 0.562 16 R N -0.650 119.858 120.500 0.014 0.000 2.885 16 R HA 0.630 4.970 4.340 0.000 0.000 0.260 16 R C -0.337 175.974 176.300 0.017 0.000 1.107 16 R CA -0.896 55.211 56.100 0.012 0.000 0.978 16 R CB 0.852 31.156 30.300 0.007 0.000 1.227 16 R HN 0.648 nan 8.270 nan 0.000 0.473 17 N N 0.372 119.083 118.700 0.017 0.000 2.646 17 N HA 0.172 4.912 4.740 0.000 0.000 0.303 17 N C -1.017 174.504 175.510 0.018 0.000 1.921 17 N CA -0.102 52.960 53.050 0.021 0.000 0.872 17 N CB 0.421 38.923 38.487 0.024 0.000 1.327 17 N HN 0.292 nan 8.380 nan 0.000 0.492 18 R N -0.239 120.270 120.500 0.015 0.000 2.583 18 R HA 0.709 5.049 4.340 0.000 0.000 0.268 18 R C 0.312 176.620 176.300 0.014 0.000 1.101 18 R CA 0.138 56.246 56.100 0.013 0.000 1.180 18 R CB 0.643 30.949 30.300 0.010 0.000 1.128 18 R HN 0.280 nan 8.270 nan 0.000 0.568 19 G N 0.338 109.145 108.800 0.012 0.000 2.692 19 G HA2 -0.164 3.796 3.960 0.000 0.000 0.686 19 G HA3 -0.164 3.796 3.960 0.000 0.000 0.686 19 G C -0.981 173.926 174.900 0.012 0.000 1.243 19 G CA -1.123 43.983 45.100 0.011 0.000 0.782 19 G HN 0.224 nan 8.290 nan 0.000 0.625 20 L N 1.178 122.407 121.223 0.010 0.000 2.464 20 L HA 0.621 4.961 4.340 0.000 0.000 0.264 20 L C 1.781 178.657 176.870 0.011 0.000 1.199 20 L CA 0.706 55.552 54.840 0.010 0.000 0.818 20 L CB 0.379 42.443 42.059 0.008 0.000 1.102 20 L HN 1.449 nan 8.230 nan 0.000 0.473 21 A N 2.053 124.880 122.820 0.011 0.000 2.366 21 A HA 0.246 4.566 4.320 0.000 0.000 0.250 21 A C 0.823 178.413 177.584 0.008 0.000 1.099 21 A CA 0.064 52.108 52.037 0.011 0.000 0.794 21 A CB 0.379 19.385 19.000 0.010 0.000 1.056 21 A HN 0.813 nan 8.150 nan 0.000 0.499 22 Q N 0.056 119.862 119.800 0.010 0.000 2.619 22 Q HA 0.117 4.457 4.340 0.000 0.000 0.230 22 Q C 1.202 177.206 176.000 0.007 0.000 0.871 22 Q CA 0.954 56.761 55.803 0.007 0.000 0.934 22 Q CB -0.237 28.507 28.738 0.010 0.000 1.183 22 Q HN 0.880 nan 8.270 nan 0.000 0.631 23 G N 1.214 110.021 108.800 0.013 0.000 2.716 23 G HA2 0.184 4.144 3.960 0.000 0.000 0.296 23 G HA3 0.184 4.144 3.960 0.000 0.000 0.296 23 G C 0.216 175.121 174.900 0.009 0.000 0.811 23 G CA 0.322 45.432 45.100 0.018 0.000 1.758 23 G HN 0.110 nan 8.290 nan 0.000 0.512 24 T N 1.019 115.571 114.554 -0.003 0.000 3.040 24 T HA 0.209 4.559 4.350 0.000 0.000 0.266 24 T C -0.331 174.356 174.700 -0.023 0.000 1.005 24 T CA -0.003 62.091 62.100 -0.011 0.000 0.906 24 T CB -0.004 68.858 68.868 -0.010 0.000 1.082 24 T HN 0.655 nan 8.240 nan 0.000 0.531 25 D N -0.152 120.229 120.400 -0.032 0.000 2.753 25 D HA 0.332 4.972 4.640 0.000 0.000 0.224 25 D C -0.673 175.585 176.300 -0.069 0.000 1.213 25 D CA -0.676 53.293 54.000 -0.052 0.000 0.833 25 D CB 1.049 41.814 40.800 -0.060 0.000 1.607 25 D HN -0.136 nan 8.370 nan 0.000 0.463 26 V N 1.387 121.252 119.914 -0.081 0.000 2.486 26 V HA 0.207 4.327 4.120 0.000 0.000 0.290 26 V C 0.625 176.615 176.094 -0.174 0.000 0.991 26 V CA 0.864 63.104 62.300 -0.100 0.000 1.142 26 V CB -0.211 31.545 31.823 -0.113 0.000 0.926 26 V HN 0.757 nan 8.190 nan 0.000 0.472 27 S N 2.868 118.428 115.700 -0.233 0.000 2.901 27 S HA 0.484 4.954 4.470 0.000 0.000 0.248 27 S C -0.069 173.938 174.600 -0.988 0.000 1.021 27 S CA -0.421 57.477 58.200 -0.502 0.000 1.090 27 S CB 0.022 62.920 63.200 -0.503 0.000 1.039 27 S HN 0.527 nan 8.310 nan 0.000 0.514 28 F N 0.745 120.374 119.950 -0.535 0.000 1.806 28 F HA 0.486 5.013 4.527 0.000 0.000 0.245 28 F C 1.700 176.806 175.800 -1.157 0.000 1.158 28 F CA 0.011 57.429 58.000 -0.971 0.000 1.289 28 F CB -0.517 37.526 39.000 -1.596 0.000 1.718 28 F HN 0.390 nan 8.300 nan 0.000 0.480 29 G N -0.130 108.144 108.800 -0.876 0.000 2.531 29 G HA2 0.378 4.338 3.960 0.000 0.000 0.253 29 G HA3 0.378 4.338 3.960 0.000 0.000 0.253 29 G C 0.636 175.378 174.900 -0.263 0.000 1.439 29 G CA 0.412 45.261 45.100 -0.417 0.000 1.056 29 G HN 0.168 nan 8.290 nan 0.000 0.555 30 S N -1.351 114.194 115.700 -0.258 0.000 2.514 30 S HA 0.351 4.821 4.470 0.000 0.000 0.223 30 S C -0.137 174.052 174.600 -0.684 0.000 1.046 30 S CA 0.044 57.908 58.200 -0.560 0.000 0.914 30 S CB 0.151 62.838 63.200 -0.854 0.000 0.807 30 S HN 0.330 nan 8.310 nan 0.000 0.497 31 F N 0.640 120.635 119.950 0.074 0.000 2.593 31 F HA 0.756 5.283 4.527 0.000 0.000 0.320 31 F C 0.626 176.418 175.800 -0.014 0.000 1.060 31 F CA -1.031 56.953 58.000 -0.026 0.000 0.940 31 F CB 1.703 40.759 39.000 0.094 0.000 1.268 31 F HN 0.071 nan 8.300 nan 0.000 0.475 32 G N 0.584 109.298 108.800 -0.145 0.000 2.730 32 G HA2 0.649 4.609 3.960 0.000 0.000 0.289 32 G HA3 0.649 4.609 3.960 0.000 0.000 0.289 32 G C -2.260 172.200 174.900 -0.733 0.000 1.341 32 G CA -0.788 44.128 45.100 -0.308 0.000 0.932 32 G HN 0.653 nan 8.290 nan 0.000 0.481 33 L N 1.212 122.050 121.223 -0.642 0.000 2.401 33 L HA 0.482 4.822 4.340 0.000 0.000 0.263 33 L C -0.034 176.732 176.870 -0.173 0.000 1.004 33 L CA -0.604 53.931 54.840 -0.508 0.000 0.881 33 L CB 1.119 42.813 42.059 -0.609 0.000 1.219 33 L HN 0.500 nan 8.230 nan 0.000 0.441 34 K N 2.050 122.383 120.400 -0.111 0.000 2.098 34 K HA 0.575 4.895 4.320 0.000 0.000 0.257 34 K C 0.637 177.234 176.600 -0.005 0.000 0.999 34 K CA 0.225 56.485 56.287 -0.044 0.000 0.924 34 K CB 1.897 34.377 32.500 -0.034 0.000 1.028 34 K HN 0.657 nan 8.250 nan 0.000 0.466 35 A N 1.786 124.611 122.820 0.008 0.000 2.243 35 A HA 0.036 4.356 4.320 0.000 0.000 0.195 35 A C 1.126 178.724 177.584 0.024 0.000 1.405 35 A CA 1.450 53.501 52.037 0.023 0.000 0.651 35 A CB -0.540 18.474 19.000 0.023 0.000 1.010 35 A HN 0.771 nan 8.150 nan 0.000 0.506 36 V N -3.239 116.688 119.914 0.022 0.000 0.344 36 V HA -0.113 4.007 4.120 0.000 0.000 0.092 36 V C 0.773 176.881 176.094 0.023 0.000 2.854 36 V CA 0.963 63.276 62.300 0.023 0.000 3.873 36 V CB -1.576 30.263 31.823 0.027 0.000 1.115 36 V HN 1.531 nan 8.190 nan 0.000 1.175 37 G N -0.353 108.463 108.800 0.026 0.000 2.498 37 G HA2 0.704 4.664 3.960 0.000 0.000 0.312 37 G HA3 0.704 4.664 3.960 0.000 0.000 0.312 37 G C -0.942 173.974 174.900 0.027 0.000 1.230 37 G CA -0.483 44.633 45.100 0.026 0.000 0.968 37 G HN 0.318 nan 8.290 nan 0.000 0.481 38 R N -0.513 120.002 120.500 0.025 0.000 2.577 38 R HA 0.667 5.007 4.340 0.000 0.000 0.269 38 R C 0.604 176.922 176.300 0.031 0.000 1.084 38 R CA 1.046 57.162 56.100 0.026 0.000 1.163 38 R CB 1.074 31.388 30.300 0.023 0.000 1.100 38 R HN 1.101 nan 8.270 nan 0.000 0.547 39 G N 0.857 109.678 108.800 0.035 0.000 2.350 39 G HA2 0.081 4.041 3.960 0.000 0.000 0.282 39 G HA3 0.081 4.041 3.960 0.000 0.000 0.282 39 G C -1.877 173.052 174.900 0.049 0.000 1.314 39 G CA -0.865 44.259 45.100 0.040 0.000 0.915 39 G HN 0.680 nan 8.290 nan 0.000 0.499 40 R N -0.270 120.265 120.500 0.059 0.000 2.538 40 R HA 0.689 5.029 4.340 0.000 0.000 0.292 40 R C -0.647 175.703 176.300 0.084 0.000 1.008 40 R CA -0.989 55.154 56.100 0.072 0.000 0.896 40 R CB 1.482 31.830 30.300 0.080 0.000 1.187 40 R HN 0.529 nan 8.270 nan 0.000 0.440 41 L N 2.188 123.460 121.223 0.082 0.000 2.399 41 L HA 0.492 4.832 4.340 0.000 0.000 0.266 41 L C 0.590 177.525 176.870 0.107 0.000 1.114 41 L CA -0.868 54.024 54.840 0.087 0.000 0.804 41 L CB 1.652 43.759 42.059 0.079 0.000 1.146 41 L HN 0.912 nan 8.230 nan 0.000 0.451 42 T N -2.035 112.585 114.554 0.110 0.000 3.415 42 T HA 0.540 4.890 4.350 0.000 0.000 0.282 42 T C 0.678 175.452 174.700 0.122 0.000 1.007 42 T CA 0.128 62.324 62.100 0.161 0.000 0.958 42 T CB 0.903 69.878 68.868 0.179 0.000 1.171 42 T HN 0.959 nan 8.240 nan 0.000 0.500 43 A N 2.319 125.179 122.820 0.067 0.000 1.470 43 A HA -0.359 3.961 4.320 0.000 0.000 0.224 43 A C 1.904 179.506 177.584 0.030 0.000 0.453 43 A CA 1.738 53.787 52.037 0.021 0.000 1.102 43 A CB -1.952 17.063 19.000 0.025 0.000 1.462 43 A HN 0.503 nan 8.150 nan 0.000 0.719 44 R N -0.184 120.342 120.500 0.042 0.000 2.105 44 R HA -0.189 4.151 4.340 0.000 0.000 0.239 44 R C 2.489 178.807 176.300 0.031 0.000 1.135 44 R CA 1.990 58.105 56.100 0.024 0.000 0.967 44 R CB -0.322 29.980 30.300 0.003 0.000 0.861 44 R HN 0.891 nan 8.270 nan 0.000 0.442 45 Q N 0.257 120.083 119.800 0.042 0.000 1.990 45 Q HA -0.162 4.178 4.340 0.000 0.000 0.200 45 Q C 2.279 178.337 176.000 0.096 0.000 0.980 45 Q CA 1.652 57.491 55.803 0.060 0.000 0.832 45 Q CB -0.420 28.357 28.738 0.064 0.000 0.897 45 Q HN 0.356 nan 8.270 nan 0.000 0.427 46 I N 0.039 120.671 120.570 0.103 0.000 2.185 46 I HA -0.285 3.885 4.170 0.000 0.000 0.246 46 I C 1.957 178.180 176.117 0.177 0.000 1.088 46 I CA 1.770 63.169 61.300 0.165 0.000 1.347 46 I CB -0.505 37.522 38.000 0.046 0.000 1.041 46 I HN 0.031 nan 8.210 nan 0.000 0.415 47 E N 1.365 121.618 120.200 0.088 0.000 2.017 47 E HA -0.183 4.167 4.350 0.000 0.000 0.193 47 E C 2.411 179.050 176.600 0.065 0.000 0.997 47 E CA 1.658 58.099 56.400 0.068 0.000 0.804 47 E CB -0.868 28.850 29.700 0.030 0.000 0.757 47 E HN 0.615 nan 8.360 nan 0.000 0.448 48 A N 1.736 124.586 122.820 0.049 0.000 1.909 48 A HA -0.328 3.992 4.320 0.000 0.000 0.221 48 A C 2.434 180.035 177.584 0.028 0.000 1.223 48 A CA 3.380 55.437 52.037 0.032 0.000 0.658 48 A CB -1.088 17.929 19.000 0.029 0.000 0.831 48 A HN 0.344 nan 8.150 nan 0.000 0.462 49 A N -1.067 121.778 122.820 0.043 0.000 1.835 49 A HA -0.185 4.135 4.320 0.000 0.000 0.215 49 A C 2.226 179.779 177.584 -0.051 0.000 1.199 49 A CA 2.062 54.087 52.037 -0.021 0.000 0.615 49 A CB -0.752 18.230 19.000 -0.030 0.000 0.838 49 A HN 0.583 nan 8.150 nan 0.000 0.444 50 R N -0.473 120.052 120.500 0.041 0.000 2.191 50 R HA -0.274 4.066 4.340 0.000 0.000 0.248 50 R C 2.479 178.797 176.300 0.030 0.000 1.127 50 R CA 2.328 58.483 56.100 0.091 0.000 0.943 50 R CB -0.408 30.002 30.300 0.183 0.000 0.891 50 R HN 0.558 nan 8.270 nan 0.000 0.439 51 R N -0.108 120.408 120.500 0.027 0.000 2.122 51 R HA -0.194 4.146 4.340 0.000 0.000 0.236 51 R C 2.363 178.659 176.300 -0.007 0.000 1.129 51 R CA 1.599 57.704 56.100 0.009 0.000 0.925 51 R CB -1.182 29.123 30.300 0.008 0.000 0.850 51 R HN 0.408 nan 8.270 nan 0.000 0.431 52 A N 1.810 124.623 122.820 -0.013 0.000 1.870 52 A HA -0.316 4.004 4.320 0.000 0.000 0.219 52 A C 2.388 179.953 177.584 -0.032 0.000 1.224 52 A CA 2.320 54.344 52.037 -0.021 0.000 0.650 52 A CB -0.819 18.168 19.000 -0.021 0.000 0.836 52 A HN 0.394 nan 8.150 nan 0.000 0.454 53 M N -1.059 118.515 119.600 -0.043 0.000 2.204 53 M HA -0.264 4.216 4.480 0.000 0.000 0.255 53 M C 2.182 178.453 176.300 -0.048 0.000 1.073 53 M CA 2.736 58.006 55.300 -0.051 0.000 1.084 53 M CB -0.656 31.920 32.600 -0.040 0.000 1.289 53 M HN 0.606 nan 8.290 nan 0.000 0.419 54 T N -0.407 114.134 114.554 -0.022 0.000 2.472 54 T HA -0.178 4.172 4.350 0.000 0.000 0.249 54 T C 0.674 175.357 174.700 -0.028 0.000 1.205 54 T CA 1.118 63.206 62.100 -0.020 0.000 1.268 54 T CB -0.509 68.354 68.868 -0.009 0.000 0.872 54 T HN 0.327 nan 8.240 nan 0.000 0.393 55 R N 2.249 122.737 120.500 -0.021 0.000 3.501 55 R HA 0.217 4.557 4.340 0.000 0.000 0.332 55 R C 0.130 176.412 176.300 -0.029 0.000 0.776 55 R CA 0.671 56.758 56.100 -0.022 0.000 1.007 55 R CB -1.197 29.093 30.300 -0.017 0.000 0.929 55 R HN 0.536 nan 8.270 nan 0.000 0.372 56 A N 2.315 125.115 122.820 -0.034 0.000 3.557 56 A HA -0.128 4.192 4.320 0.000 0.000 0.194 56 A C 0.976 178.531 177.584 -0.049 0.000 1.301 56 A CA 0.087 52.096 52.037 -0.045 0.000 1.197 56 A CB -1.022 17.942 19.000 -0.059 0.000 0.853 56 A HN 0.873 nan 8.150 nan 0.000 0.405 57 V N -0.875 119.008 119.914 -0.052 0.000 3.380 57 V HA 0.279 4.399 4.120 0.000 0.000 0.268 57 V C 1.005 177.084 176.094 -0.025 0.000 1.168 57 V CA 1.827 64.103 62.300 -0.040 0.000 1.156 57 V CB -0.929 30.871 31.823 -0.039 0.000 0.785 57 V HN 0.833 nan 8.190 nan 0.000 0.487 58 K N 0.303 120.688 120.400 -0.025 0.000 1.751 58 K HA -0.368 3.952 4.320 0.000 0.000 0.134 58 K C 1.533 178.123 176.600 -0.016 0.000 1.167 58 K CA 2.498 58.774 56.287 -0.019 0.000 0.330 58 K CB -1.503 30.988 32.500 -0.016 0.000 0.663 58 K HN 0.461 nan 8.250 nan 0.000 0.817 59 R N 2.336 122.828 120.500 -0.013 0.000 2.078 59 R HA -0.086 4.254 4.340 0.000 0.000 0.224 59 R C 0.530 176.824 176.300 -0.010 0.000 1.149 59 R CA 1.740 57.833 56.100 -0.012 0.000 0.916 59 R CB -0.378 29.917 30.300 -0.008 0.000 0.821 59 R HN 0.530 nan 8.270 nan 0.000 0.434 60 Q N 0.210 120.008 119.800 -0.003 0.000 2.616 60 Q HA 0.247 4.587 4.340 0.000 0.000 0.269 60 Q C 0.355 176.361 176.000 0.009 0.000 1.148 60 Q CA 0.233 56.040 55.803 0.006 0.000 1.003 60 Q CB -0.041 28.706 28.738 0.015 0.000 1.322 60 Q HN 0.628 nan 8.270 nan 0.000 0.518 61 G N -0.143 108.673 108.800 0.027 0.000 2.756 61 G HA2 -0.209 3.751 3.960 0.000 0.000 0.678 61 G HA3 -0.209 3.751 3.960 0.000 0.000 0.678 61 G C -1.341 173.563 174.900 0.007 0.000 1.349 61 G CA -0.124 45.004 45.100 0.047 0.000 0.847 61 G HN 0.776 nan 8.290 nan 0.000 0.548 62 K N -0.916 119.493 120.400 0.015 0.000 2.385 62 K HA 0.811 5.131 4.320 0.000 0.000 0.248 62 K C -0.693 175.790 176.600 -0.195 0.000 0.955 62 K CA -1.086 55.085 56.287 -0.193 0.000 0.816 62 K CB 1.419 33.700 32.500 -0.365 0.000 1.250 62 K HN 0.535 nan 8.250 nan 0.000 0.434 63 I N 2.916 123.256 120.570 -0.383 0.000 2.478 63 I HA 0.337 4.507 4.170 0.000 0.000 0.287 63 I C -0.886 175.096 176.117 -0.226 0.000 1.042 63 I CA -0.733 60.509 61.300 -0.098 0.000 1.067 63 I CB 1.304 39.334 38.000 0.050 0.000 1.233 63 I HN 0.494 nan 8.210 nan 0.000 0.431 64 W N 6.961 128.318 121.300 0.095 0.000 2.496 64 W HA 0.560 5.220 4.660 0.000 0.000 0.327 64 W C -0.498 176.022 176.519 0.002 0.000 1.086 64 W CA -0.681 56.652 57.345 -0.019 0.000 1.222 64 W CB 1.904 31.285 29.460 -0.133 0.000 1.304 64 W HN 0.192 nan 8.180 nan 0.000 0.547 65 I N 3.877 124.509 120.570 0.103 0.000 2.355 65 I HA 0.226 4.396 4.170 0.000 0.000 0.288 65 I C 1.315 177.382 176.117 -0.083 0.000 0.999 65 I CA -0.673 60.581 61.300 -0.076 0.000 1.163 65 I CB 1.655 39.585 38.000 -0.117 0.000 1.316 65 I HN 0.326 nan 8.210 nan 0.000 0.454 66 R N 3.889 124.321 120.500 -0.113 0.000 2.161 66 R HA 0.076 4.416 4.340 0.000 0.000 0.213 66 R C 0.487 176.764 176.300 -0.038 0.000 1.055 66 R CA 0.698 56.763 56.100 -0.058 0.000 0.996 66 R CB -0.134 30.156 30.300 -0.017 0.000 0.901 66 R HN 0.554 nan 8.270 nan 0.000 0.456 67 V N -2.093 117.770 119.914 -0.086 0.000 2.973 67 V HA 0.606 4.726 4.120 0.000 0.000 0.314 67 V C -0.472 175.668 176.094 0.077 0.000 1.066 67 V CA -0.951 61.341 62.300 -0.013 0.000 1.021 67 V CB 1.603 33.392 31.823 -0.057 0.000 1.076 67 V HN 0.069 nan 8.190 nan 0.000 0.462 68 F N 2.673 122.593 119.950 -0.050 0.000 2.722 68 F HA 0.545 5.072 4.527 0.000 0.000 0.336 68 F C -2.299 173.501 175.800 -0.001 0.000 1.216 68 F CA -1.357 56.619 58.000 -0.039 0.000 1.065 68 F CB 2.075 41.043 39.000 -0.053 0.000 1.325 68 F HN 0.446 nan 8.300 nan 0.000 0.524 69 P HA -0.311 nan 4.420 nan 0.000 0.211 69 P C 0.679 178.183 177.300 0.340 0.000 0.948 69 P CA 3.328 66.487 63.100 0.097 0.000 1.010 69 P CB 0.060 31.711 31.700 -0.081 0.000 0.737 70 D N -3.012 117.658 120.400 0.450 0.000 2.601 70 D HA -0.273 4.367 4.640 0.000 0.000 0.180 70 D C 0.146 176.769 176.300 0.538 0.000 1.213 70 D CA 2.289 56.561 54.000 0.453 0.000 1.112 70 D CB -1.816 39.174 40.800 0.317 0.000 1.132 70 D HN 0.404 nan 8.370 nan 0.000 0.418 71 K N 0.373 121.038 120.400 0.441 0.000 2.248 71 K HA 0.392 4.712 4.320 0.000 0.000 0.281 71 K C -2.004 174.650 176.600 0.090 0.000 1.054 71 K CA -1.835 54.605 56.287 0.254 0.000 0.903 71 K CB 1.600 34.172 32.500 0.120 0.000 1.077 71 K HN -0.176 nan 8.250 nan 0.000 0.474 72 P HA -0.178 nan 4.420 nan 0.000 0.213 72 P C -0.521 176.319 177.300 -0.767 0.000 1.170 72 P CA 0.786 63.339 63.100 -0.912 0.000 0.902 72 P CB -0.002 31.357 31.700 -0.568 0.000 0.789 73 I N -0.716 119.558 120.570 -0.494 0.000 8.182 73 I HA -0.158 4.012 4.170 0.000 0.000 0.126 73 I C 0.400 176.205 176.117 -0.520 0.000 1.835 73 I CA 0.696 61.675 61.300 -0.536 0.000 2.072 73 I CB -2.574 34.899 38.000 -0.879 0.000 3.753 73 I HN 0.158 nan 8.210 nan 0.000 0.180 74 T N 2.412 116.785 114.554 -0.301 0.000 2.897 74 T HA 0.804 5.154 4.350 0.000 0.000 0.278 74 T C -0.179 174.454 174.700 -0.111 0.000 0.981 74 T CA -0.660 61.321 62.100 -0.198 0.000 0.973 74 T CB 3.022 71.810 68.868 -0.132 0.000 1.092 74 T HN 0.480 nan 8.240 nan 0.000 0.543 75 E N -0.293 119.876 120.200 -0.052 0.000 2.313 75 E HA 0.337 4.687 4.350 0.000 0.000 0.280 75 E C -1.378 175.222 176.600 0.000 0.000 0.898 75 E CA -0.374 56.026 56.400 0.001 0.000 0.803 75 E CB 1.560 31.294 29.700 0.056 0.000 1.286 75 E HN 0.647 nan 8.360 nan 0.000 0.401 76 K N 4.685 125.085 120.400 -0.000 0.000 2.339 76 K HA 0.257 4.577 4.320 0.000 0.000 0.286 76 K C -1.782 174.822 176.600 0.006 0.000 1.050 76 K CA -1.441 54.846 56.287 -0.000 0.000 0.956 76 K CB 0.537 33.035 32.500 -0.003 0.000 0.990 76 K HN 0.309 nan 8.250 nan 0.000 0.475 77 P HA -0.152 nan 4.420 nan 0.000 0.230 77 P C 0.325 177.630 177.300 0.008 0.000 1.291 77 P CA 0.094 63.199 63.100 0.008 0.000 0.702 77 P CB 0.276 31.980 31.700 0.007 0.000 0.903 78 L N -2.228 118.998 121.223 0.006 0.000 3.361 78 L HA 0.372 4.712 4.340 0.000 0.000 0.187 78 L C 2.034 178.906 176.870 0.003 0.000 1.335 78 L CA 0.651 55.494 54.840 0.005 0.000 1.736 78 L CB -0.923 41.139 42.059 0.005 0.000 1.878 78 L HN 0.079 nan 8.230 nan 0.000 0.899 79 A N 0.066 122.887 122.820 0.003 0.000 2.186 79 A HA -0.054 4.266 4.320 0.000 0.000 0.219 79 A C 1.099 178.684 177.584 0.002 0.000 1.159 79 A CA 0.709 52.748 52.037 0.002 0.000 0.680 79 A CB -1.013 17.988 19.000 0.002 0.000 0.787 79 A HN 0.260 nan 8.150 nan 0.000 0.467 80 V N 0.212 120.127 119.914 0.002 0.000 2.814 80 V HA 0.143 4.263 4.120 0.000 0.000 0.307 80 V C 1.034 177.128 176.094 0.000 0.000 1.089 80 V CA -0.040 62.261 62.300 0.001 0.000 1.212 80 V CB 0.221 32.045 31.823 0.002 0.000 0.912 80 V HN 0.700 nan 8.190 nan 0.000 0.497 81 R N 4.812 125.312 120.500 -0.000 0.000 2.828 81 R HA 0.392 4.732 4.340 0.000 0.000 0.270 81 R C 0.072 176.371 176.300 -0.002 0.000 1.244 81 R CA -0.073 56.026 56.100 -0.001 0.000 1.143 81 R CB 0.160 30.460 30.300 -0.001 0.000 1.128 81 R HN 0.775 nan 8.270 nan 0.000 0.587 82 M N 0.128 119.726 119.600 -0.003 0.000 2.363 82 M HA 0.256 4.736 4.480 0.000 0.000 0.343 82 M C 0.761 177.058 176.300 -0.005 0.000 1.165 82 M CA 0.644 55.941 55.300 -0.005 0.000 1.046 82 M CB 1.179 33.775 32.600 -0.006 0.000 1.648 82 M HN 0.868 nan 8.290 nan 0.000 0.452 83 G N 2.986 111.782 108.800 -0.007 0.000 2.308 83 G HA2 -0.229 3.731 3.960 0.000 0.000 0.221 83 G HA3 -0.229 3.731 3.960 0.000 0.000 0.221 83 G C 0.361 175.257 174.900 -0.006 0.000 1.032 83 G CA -0.359 44.737 45.100 -0.007 0.000 0.623 83 G HN 0.581 nan 8.290 nan 0.000 0.506 84 K N 1.939 122.336 120.400 -0.004 0.000 2.715 84 K HA 0.494 4.814 4.320 0.000 0.000 0.248 84 K C 0.870 177.469 176.600 -0.002 0.000 1.276 84 K CA 0.813 57.098 56.287 -0.002 0.000 1.209 84 K CB -0.325 32.175 32.500 -0.001 0.000 1.509 84 K HN 1.535 nan 8.250 nan 0.000 0.261 85 G N 1.106 109.904 108.800 -0.003 0.000 2.690 85 G HA2 -0.233 3.727 3.960 0.000 0.000 0.686 85 G HA3 -0.233 3.727 3.960 0.000 0.000 0.686 85 G C -1.099 173.798 174.900 -0.005 0.000 1.277 85 G CA -0.998 44.100 45.100 -0.002 0.000 0.799 85 G HN 0.383 nan 8.290 nan 0.000 0.613 86 K N 0.515 120.912 120.400 -0.006 0.000 2.218 86 K HA 0.564 4.884 4.320 0.000 0.000 0.276 86 K C 1.429 178.019 176.600 -0.017 0.000 1.022 86 K CA 0.216 56.496 56.287 -0.012 0.000 0.946 86 K CB 0.418 32.912 32.500 -0.010 0.000 1.000 86 K HN 1.100 nan 8.250 nan 0.000 0.468 87 G N 2.715 111.501 108.800 -0.023 0.000 2.590 87 G HA2 -0.045 3.915 3.960 0.000 0.000 0.276 87 G HA3 -0.045 3.915 3.960 0.000 0.000 0.276 87 G C -0.637 174.241 174.900 -0.035 0.000 1.337 87 G CA -0.552 44.534 45.100 -0.024 0.000 1.030 87 G HN 0.805 nan 8.290 nan 0.000 0.534 88 N N -1.894 116.785 118.700 -0.035 0.000 2.456 88 N HA 0.402 5.142 4.740 0.000 0.000 0.296 88 N C -0.455 175.007 175.510 -0.080 0.000 1.102 88 N CA -0.760 52.265 53.050 -0.042 0.000 0.924 88 N CB 2.325 40.802 38.487 -0.017 0.000 1.186 88 N HN 0.215 nan 8.380 nan 0.000 0.492 89 V N 1.891 121.736 119.914 -0.115 0.000 2.485 89 V HA -0.010 4.110 4.120 0.000 0.000 0.287 89 V C 0.926 176.924 176.094 -0.160 0.000 1.022 89 V CA 0.721 62.885 62.300 -0.228 0.000 1.067 89 V CB 0.852 32.487 31.823 -0.312 0.000 0.967 89 V HN 0.804 nan 8.190 nan 0.000 0.479 90 E N 3.403 123.501 120.200 -0.169 0.000 2.290 90 E HA 0.210 4.560 4.350 0.000 0.000 0.199 90 E C -0.318 176.371 176.600 0.148 0.000 0.912 90 E CA 0.439 56.860 56.400 0.035 0.000 0.924 90 E CB 0.612 30.411 29.700 0.164 0.000 0.901 90 E HN 0.818 nan 8.360 nan 0.000 0.487 91 Y N -3.889 116.314 120.300 -0.162 0.000 2.725 91 Y HA 0.633 5.183 4.550 0.000 0.000 0.333 91 Y C -1.763 174.007 175.900 -0.217 0.000 1.242 91 Y CA -2.092 55.967 58.100 -0.070 0.000 1.059 91 Y CB 0.354 38.820 38.460 0.011 0.000 1.306 91 Y HN -0.234 nan 8.280 nan 0.000 0.454 92 W N 1.304 122.660 121.300 0.094 0.000 2.587 92 W HA 0.739 5.399 4.660 0.000 0.000 0.324 92 W C -1.053 175.503 176.519 0.061 0.000 1.040 92 W CA -1.015 56.327 57.345 -0.005 0.000 1.222 92 W CB 2.046 31.508 29.460 0.002 0.000 1.381 92 W HN 0.543 nan 8.180 nan 0.000 0.483 93 V N 2.833 122.869 119.914 0.203 0.000 2.919 93 V HA 0.897 5.017 4.120 0.000 0.000 0.316 93 V C -0.802 175.389 176.094 0.162 0.000 1.077 93 V CA -1.104 61.304 62.300 0.181 0.000 0.977 93 V CB 1.841 33.742 31.823 0.131 0.000 1.039 93 V HN 0.592 nan 8.190 nan 0.000 0.441 94 A N 5.403 128.299 122.820 0.127 0.000 2.304 94 A HA 0.765 5.085 4.320 0.000 0.000 0.314 94 A C -1.107 176.529 177.584 0.086 0.000 1.187 94 A CA -0.592 51.514 52.037 0.114 0.000 0.810 94 A CB 0.875 19.936 19.000 0.102 0.000 1.183 94 A HN 0.700 nan 8.150 nan 0.000 0.487 95 L N 2.634 123.905 121.223 0.079 0.000 2.453 95 L HA 0.398 4.738 4.340 0.000 0.000 0.272 95 L C 0.102 177.004 176.870 0.053 0.000 1.182 95 L CA 0.458 55.334 54.840 0.061 0.000 0.858 95 L CB 0.392 42.483 42.059 0.053 0.000 1.120 95 L HN 0.660 nan 8.230 nan 0.000 0.474 96 I N 1.757 122.355 120.570 0.046 0.000 2.582 96 I HA 0.624 4.794 4.170 0.000 0.000 0.292 96 I C -0.836 175.300 176.117 0.032 0.000 1.066 96 I CA -0.472 60.851 61.300 0.037 0.000 1.053 96 I CB 1.989 40.011 38.000 0.037 0.000 1.241 96 I HN 0.612 nan 8.210 nan 0.000 0.421 97 Q N 4.396 124.212 119.800 0.027 0.000 2.359 97 Q HA 0.678 5.018 4.340 0.000 0.000 0.275 97 Q C -2.955 173.057 176.000 0.020 0.000 1.082 97 Q CA -2.377 53.440 55.803 0.023 0.000 0.849 97 Q CB 0.931 29.681 28.738 0.020 0.000 1.377 97 Q HN 0.417 nan 8.270 nan 0.000 0.452 98 P HA 0.122 nan 4.420 nan 0.000 0.265 98 P C 0.605 177.913 177.300 0.013 0.000 1.193 98 P CA 1.605 64.715 63.100 0.017 0.000 0.765 98 P CB 0.251 31.960 31.700 0.016 0.000 0.823 99 G N 1.458 110.265 108.800 0.011 0.000 2.259 99 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 99 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 99 G C 0.277 175.178 174.900 0.003 0.000 1.001 99 G CA -0.434 44.669 45.100 0.006 0.000 0.627 99 G HN 0.510 nan 8.290 nan 0.000 0.501 100 K N 1.023 121.427 120.400 0.007 0.000 2.489 100 K HA 0.371 4.691 4.320 0.000 0.000 0.278 100 K C 0.107 176.705 176.600 -0.003 0.000 1.000 100 K CA 0.000 56.290 56.287 0.005 0.000 1.012 100 K CB 1.274 33.781 32.500 0.010 0.000 0.903 100 K HN 0.390 nan 8.250 nan 0.000 0.485 101 V N 7.008 126.917 119.914 -0.008 0.000 2.334 101 V HA 0.008 4.128 4.120 0.000 0.000 0.267 101 V C 1.104 177.183 176.094 -0.025 0.000 1.040 101 V CA -0.419 61.869 62.300 -0.019 0.000 0.866 101 V CB 0.740 32.554 31.823 -0.015 0.000 1.019 101 V HN 0.576 nan 8.190 nan 0.000 0.468 102 L N 7.152 128.365 121.223 -0.017 0.000 1.982 102 L HA 0.145 4.485 4.340 0.000 0.000 0.206 102 L C 0.331 177.089 176.870 -0.187 0.000 1.078 102 L CA 1.723 56.521 54.840 -0.070 0.000 0.749 102 L CB -1.148 40.984 42.059 0.121 0.000 0.894 102 L HN 0.580 nan 8.230 nan 0.000 0.436 103 Y N -1.191 119.075 120.300 -0.058 0.000 2.562 103 Y HA 0.576 5.126 4.550 0.000 0.000 0.343 103 Y C 0.142 176.062 175.900 0.034 0.000 1.025 103 Y CA -1.297 56.824 58.100 0.036 0.000 1.082 103 Y CB 1.195 39.721 38.460 0.108 0.000 1.264 103 Y HN 0.090 nan 8.280 nan 0.000 0.478 104 E N 1.822 122.269 120.200 0.411 0.000 2.369 104 E HA 0.695 5.045 4.350 0.000 0.000 0.270 104 E C -1.330 175.707 176.600 0.728 0.000 0.909 104 E CA -1.152 55.515 56.400 0.444 0.000 0.775 104 E CB 3.426 33.270 29.700 0.241 0.000 1.270 104 E HN 0.591 nan 8.360 nan 0.000 0.445 105 M N 1.023 121.039 119.600 0.694 0.000 2.569 105 M HA 0.271 4.751 4.480 0.000 0.000 0.279 105 M C -1.503 175.123 176.300 0.543 0.000 1.253 105 M CA -0.232 55.453 55.300 0.641 0.000 0.867 105 M CB 2.317 35.199 32.600 0.471 0.000 1.727 105 M HN 0.600 nan 8.290 nan 0.000 0.467 106 D N 0.970 121.659 120.400 0.481 0.000 3.054 106 D HA 0.322 4.962 4.640 0.000 0.000 0.209 106 D C 0.803 177.245 176.300 0.238 0.000 1.527 106 D CA 0.826 55.065 54.000 0.399 0.000 1.427 106 D CB 0.443 41.596 40.800 0.588 0.000 1.059 106 D HN 0.766 nan 8.370 nan 0.000 0.243 107 G N 0.922 109.839 108.800 0.195 0.000 3.581 107 G HA2 0.471 4.431 3.960 0.000 0.000 0.255 107 G HA3 0.471 4.431 3.960 0.000 0.000 0.255 107 G C -0.650 174.327 174.900 0.129 0.000 1.121 107 G CA 0.044 45.226 45.100 0.137 0.000 1.739 107 G HN 0.145 nan 8.290 nan 0.000 0.646 108 V N 0.362 120.386 119.914 0.183 0.000 2.969 108 V HA 0.325 4.445 4.120 0.000 0.000 0.304 108 V C -2.382 173.865 176.094 0.255 0.000 1.192 108 V CA -1.533 60.868 62.300 0.170 0.000 0.962 108 V CB 3.289 35.186 31.823 0.123 0.000 1.045 108 V HN 0.168 nan 8.190 nan 0.000 0.428 109 P HA 0.112 nan 4.420 nan 0.000 0.264 109 P C 0.954 178.277 177.300 0.038 0.000 1.193 109 P CA 0.284 63.462 63.100 0.130 0.000 0.763 109 P CB 0.555 32.282 31.700 0.044 0.000 0.810 110 E N 2.117 122.331 120.200 0.023 0.000 2.239 110 E HA -0.361 3.989 4.350 0.000 0.000 0.240 110 E C 1.545 177.910 176.600 -0.391 0.000 1.079 110 E CA 2.114 58.260 56.400 -0.424 0.000 0.991 110 E CB -0.306 29.317 29.700 -0.128 0.000 0.863 110 E HN 0.542 nan 8.360 nan 0.000 0.491 111 E N 0.575 120.645 120.200 -0.216 0.000 2.048 111 E HA -0.200 4.150 4.350 0.000 0.000 0.202 111 E C 2.102 178.573 176.600 -0.214 0.000 1.021 111 E CA 1.166 57.440 56.400 -0.210 0.000 0.825 111 E CB -0.679 28.947 29.700 -0.123 0.000 0.756 111 E HN 0.184 nan 8.360 nan 0.000 0.454 112 L N 0.355 121.490 121.223 -0.148 0.000 1.989 112 L HA -0.143 4.197 4.340 0.000 0.000 0.211 112 L C 2.239 178.993 176.870 -0.193 0.000 1.071 112 L CA 2.536 57.296 54.840 -0.133 0.000 0.749 112 L CB -1.361 40.654 42.059 -0.074 0.000 0.890 112 L HN 0.191 nan 8.230 nan 0.000 0.431 113 A N -0.495 122.201 122.820 -0.207 0.000 1.884 113 A HA -0.307 4.013 4.320 0.000 0.000 0.219 113 A C 2.467 179.885 177.584 -0.275 0.000 1.197 113 A CA 2.262 54.128 52.037 -0.285 0.000 0.637 113 A CB -0.717 18.218 19.000 -0.108 0.000 0.827 113 A HN 0.514 nan 8.150 nan 0.000 0.450 114 R N -1.033 119.262 120.500 -0.341 0.000 2.094 114 R HA -0.167 4.173 4.340 0.000 0.000 0.239 114 R C 2.305 178.472 176.300 -0.222 0.000 1.137 114 R CA 1.581 57.353 56.100 -0.546 0.000 0.943 114 R CB -0.397 29.406 30.300 -0.828 0.000 0.850 114 R HN 0.575 nan 8.270 nan 0.000 0.433 115 E N 0.322 120.398 120.200 -0.206 0.000 2.033 115 E HA -0.219 4.131 4.350 0.000 0.000 0.199 115 E C 1.970 178.514 176.600 -0.094 0.000 1.011 115 E CA 1.605 57.928 56.400 -0.127 0.000 0.815 115 E CB -0.378 29.252 29.700 -0.118 0.000 0.755 115 E HN 0.344 nan 8.360 nan 0.000 0.451 116 A N 0.768 123.494 122.820 -0.157 0.000 1.903 116 A HA -0.222 4.098 4.320 0.000 0.000 0.219 116 A C 2.125 179.668 177.584 -0.068 0.000 1.191 116 A CA 1.899 53.834 52.037 -0.169 0.000 0.638 116 A CB -0.945 17.873 19.000 -0.303 0.000 0.823 116 A HN 0.207 nan 8.150 nan 0.000 0.451 117 F N 0.050 120.029 119.950 0.047 0.000 2.186 117 F HA -0.073 4.454 4.527 0.000 0.000 0.299 117 F C 2.170 177.983 175.800 0.021 0.000 1.090 117 F CA 1.324 59.359 58.000 0.058 0.000 1.307 117 F CB -0.730 38.407 39.000 0.228 0.000 1.019 117 F HN 0.328 nan 8.300 nan 0.000 0.489 118 K N 0.598 121.106 120.400 0.181 0.000 2.218 118 K HA -0.176 4.144 4.320 0.000 0.000 0.205 118 K C 1.822 178.454 176.600 0.053 0.000 1.046 118 K CA 1.349 57.687 56.287 0.084 0.000 0.933 118 K CB -0.264 32.244 32.500 0.013 0.000 0.728 118 K HN 0.318 nan 8.250 nan 0.000 0.454 119 L N -0.282 120.964 121.223 0.039 0.000 2.162 119 L HA 0.058 4.398 4.340 0.000 0.000 0.205 119 L C 2.541 179.419 176.870 0.013 0.000 1.086 119 L CA 0.797 55.645 54.840 0.012 0.000 0.778 119 L CB -0.426 41.628 42.059 -0.009 0.000 0.928 119 L HN 0.279 nan 8.230 nan 0.000 0.446 120 A N 0.161 122.992 122.820 0.018 0.000 2.066 120 A HA -0.048 4.272 4.320 0.000 0.000 0.218 120 A C 2.491 180.071 177.584 -0.007 0.000 1.157 120 A CA 1.287 53.306 52.037 -0.030 0.000 0.670 120 A CB -0.427 18.500 19.000 -0.121 0.000 0.804 120 A HN 0.368 nan 8.150 nan 0.000 0.453 121 A N 0.079 122.919 122.820 0.034 0.000 1.940 121 A HA 0.091 4.411 4.320 0.000 0.000 0.219 121 A C 2.389 179.993 177.584 0.033 0.000 1.176 121 A CA 2.024 54.087 52.037 0.043 0.000 0.631 121 A CB -0.813 18.224 19.000 0.062 0.000 0.814 121 A HN 1.057 nan 8.150 nan 0.000 0.446 122 A N -0.930 121.904 122.820 0.024 0.000 2.067 122 A HA 0.006 4.326 4.320 0.000 0.000 0.217 122 A C 1.852 179.447 177.584 0.018 0.000 1.156 122 A CA 1.259 53.307 52.037 0.019 0.000 0.683 122 A CB -0.142 18.866 19.000 0.012 0.000 0.808 122 A HN 0.332 nan 8.150 nan 0.000 0.455 123 K N -0.158 120.253 120.400 0.018 0.000 2.365 123 K HA 0.218 4.538 4.320 0.000 0.000 0.197 123 K C 0.384 177.004 176.600 0.033 0.000 1.042 123 K CA 0.169 56.468 56.287 0.021 0.000 0.987 123 K CB -0.294 32.217 32.500 0.018 0.000 0.779 123 K HN 0.442 nan 8.250 nan 0.000 0.484 124 L N 2.765 124.013 121.223 0.042 0.000 2.399 124 L HA 0.151 4.491 4.340 0.000 0.000 0.266 124 L C -1.063 175.834 176.870 0.045 0.000 1.114 124 L CA -1.327 53.547 54.840 0.057 0.000 0.804 124 L CB 0.692 42.796 42.059 0.076 0.000 1.146 124 L HN -0.109 nan 8.230 nan 0.000 0.451 125 P HA 0.115 nan 4.420 nan 0.000 0.251 125 P C -0.371 176.952 177.300 0.038 0.000 1.223 125 P CA 0.392 63.514 63.100 0.038 0.000 0.796 125 P CB 0.274 31.998 31.700 0.039 0.000 1.068 126 I N -4.032 116.565 120.570 0.045 0.000 2.608 126 I HA 0.474 4.644 4.170 0.000 0.000 0.295 126 I C -0.247 175.895 176.117 0.041 0.000 1.049 126 I CA -1.848 59.476 61.300 0.041 0.000 1.063 126 I CB 1.596 39.621 38.000 0.042 0.000 1.248 126 I HN -0.373 nan 8.210 nan 0.000 0.424 127 K N 3.544 123.965 120.400 0.035 0.000 2.524 127 K HA 0.279 4.599 4.320 0.000 0.000 0.279 127 K C 0.191 176.814 176.600 0.038 0.000 0.993 127 K CA 0.496 56.804 56.287 0.035 0.000 1.030 127 K CB 0.202 32.720 32.500 0.030 0.000 0.891 127 K HN 0.962 nan 8.250 nan 0.000 0.488 128 T N -1.424 113.156 114.554 0.043 0.000 2.742 128 T HA 0.569 4.919 4.350 0.000 0.000 0.282 128 T C -0.289 174.443 174.700 0.053 0.000 1.025 128 T CA -0.815 61.311 62.100 0.044 0.000 1.020 128 T CB 2.176 71.072 68.868 0.046 0.000 1.317 128 T HN 0.497 nan 8.240 nan 0.000 0.538 129 T N -0.377 114.209 114.554 0.053 0.000 2.830 129 T HA 0.516 4.866 4.350 0.000 0.000 0.322 129 T C -2.087 172.679 174.700 0.110 0.000 1.501 129 T CA -0.713 61.442 62.100 0.091 0.000 1.036 129 T CB 1.223 70.135 68.868 0.074 0.000 1.379 129 T HN 0.618 nan 8.240 nan 0.000 0.493 130 F N 4.061 124.022 119.950 0.019 0.000 2.384 130 F HA 0.681 5.208 4.527 0.000 0.000 0.338 130 F C -0.165 175.671 175.800 0.060 0.000 1.103 130 F CA 0.100 58.127 58.000 0.044 0.000 1.157 130 F CB 0.920 39.972 39.000 0.087 0.000 1.167 130 F HN 0.450 nan 8.300 nan 0.000 0.529 131 V N 1.495 121.160 119.914 -0.415 0.000 3.007 131 V HA 0.689 4.809 4.120 0.000 0.000 0.311 131 V C -0.436 175.550 176.094 -0.180 0.000 1.120 131 V CA -0.762 61.437 62.300 -0.168 0.000 0.980 131 V CB 1.276 33.022 31.823 -0.128 0.000 1.033 131 V HN 0.796 nan 8.190 nan 0.000 0.429 132 T N 0.627 115.214 114.554 0.054 0.000 2.919 132 T HA 0.400 4.750 4.350 0.000 0.000 0.282 132 T C 0.827 175.531 174.700 0.007 0.000 1.020 132 T CA -0.417 61.772 62.100 0.149 0.000 0.994 132 T CB 2.174 71.215 68.868 0.288 0.000 1.180 132 T HN 0.852 nan 8.240 nan 0.000 0.566 133 K N 0.407 120.774 120.400 -0.054 0.000 1.977 133 K HA -0.060 4.260 4.320 0.000 0.000 0.218 133 K C -0.183 176.372 176.600 -0.074 0.000 1.051 133 K CA 1.502 57.722 56.287 -0.110 0.000 0.953 133 K CB -0.223 32.185 32.500 -0.153 0.000 0.727 133 K HN 0.748 nan 8.250 nan 0.000 0.445 134 T N -1.531 112.995 114.554 -0.045 0.000 0.545 134 T HA -0.103 4.247 4.350 0.000 0.000 0.773 134 T C 0.361 175.032 174.700 -0.048 0.000 0.992 134 T CA 0.128 62.207 62.100 -0.035 0.000 4.074 134 T CB -0.354 68.495 68.868 -0.032 0.000 2.302 134 T HN 0.035 nan 8.240 nan 0.000 0.398 135 V N 3.630 123.523 119.914 -0.035 0.000 2.719 135 V HA 0.185 4.305 4.120 0.000 0.000 0.252 135 V C 1.050 177.118 176.094 -0.043 0.000 1.065 135 V CA 2.142 64.419 62.300 -0.039 0.000 1.086 135 V CB -0.104 31.704 31.823 -0.026 0.000 0.700 135 V HN 0.772 nan 8.190 nan 0.000 0.467 136 M N 0.000 119.577 119.600 -0.038 0.000 2.572 136 M HA 0.000 4.480 4.480 0.000 0.000 0.227 136 M CA 0.000 55.278 55.300 -0.038 0.000 0.988 136 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411