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 2j28_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 0.000 176.278 176.300 -0.036 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 L N 2.550 123.741 121.223 -0.053 0.000 2.454 2 L HA 0.703 5.042 4.340 -0.001 0.000 0.256 2 L C 0.088 176.891 176.870 -0.112 0.000 1.136 2 L CA -0.288 54.510 54.840 -0.069 0.000 0.804 2 L CB 0.466 42.485 42.059 -0.068 0.000 1.181 2 L HN 0.500 nan 8.230 nan 0.000 0.469 3 Q N -0.020 119.705 119.800 -0.124 0.000 2.821 3 Q HA 0.207 4.547 4.340 -0.001 0.000 0.217 3 Q C -2.203 173.695 176.000 -0.170 0.000 0.775 3 Q CA -1.018 54.672 55.803 -0.188 0.000 0.930 3 Q CB 1.794 30.450 28.738 -0.137 0.000 1.511 3 Q HN 0.329 nan 8.270 nan 0.000 0.457 4 P HA -0.094 nan 4.420 nan 0.000 0.218 4 P C 0.584 177.622 177.300 -0.437 0.000 1.149 4 P CA 1.128 64.059 63.100 -0.280 0.000 0.817 4 P CB 0.860 32.346 31.700 -0.356 0.000 0.785 5 K N -1.604 118.547 120.400 -0.416 0.000 2.989 5 K HA 0.332 4.651 4.320 -0.001 0.000 0.260 5 K C 0.406 176.994 176.600 -0.019 0.000 0.982 5 K CA -0.626 55.495 56.287 -0.276 0.000 1.553 5 K CB 0.599 32.917 32.500 -0.303 0.000 3.152 5 K HN -0.392 nan 8.250 nan 0.000 0.970 6 R N -0.702 119.839 120.500 0.068 0.000 3.906 6 R HA -0.223 4.117 4.340 -0.001 0.000 0.449 6 R C -1.011 175.369 176.300 0.133 0.000 0.241 6 R CA 2.029 58.193 56.100 0.106 0.000 1.420 6 R CB -2.012 28.334 30.300 0.075 0.000 1.053 6 R HN 0.989 nan 8.270 nan 0.000 0.539 7 T N -2.252 112.373 114.554 0.119 0.000 3.357 7 T HA -0.220 4.130 4.350 -0.001 0.000 0.422 7 T C -0.170 174.639 174.700 0.182 0.000 0.768 7 T CA 1.863 64.045 62.100 0.137 0.000 2.153 7 T CB -0.999 67.949 68.868 0.134 0.000 1.688 7 T HN 0.683 nan 8.240 nan 0.000 0.659 8 K N 0.240 120.759 120.400 0.199 0.000 2.507 8 K HA 0.715 5.034 4.320 -0.001 0.000 0.284 8 K C 0.254 177.058 176.600 0.340 0.000 1.038 8 K CA -1.167 55.275 56.287 0.257 0.000 0.903 8 K CB 0.999 33.692 32.500 0.321 0.000 1.531 8 K HN 0.164 nan 8.250 nan 0.000 0.430 9 F N 0.164 120.147 119.950 0.055 0.000 2.234 9 F HA 0.445 4.972 4.527 -0.000 0.000 0.292 9 F C 1.058 176.892 175.800 0.057 0.000 1.187 9 F CA -0.576 57.453 58.000 0.048 0.000 1.128 9 F CB -0.144 38.880 39.000 0.040 0.000 1.507 9 F HN 0.462 nan 8.300 nan 0.000 0.512 10 R N -0.237 120.131 120.500 -0.220 0.000 2.156 10 R HA 0.091 4.430 4.340 -0.001 0.000 0.207 10 R C 0.683 176.639 176.300 -0.574 0.000 1.040 10 R CA 0.178 56.090 56.100 -0.313 0.000 1.013 10 R CB -0.148 30.062 30.300 -0.149 0.000 0.931 10 R HN 0.529 nan 8.270 nan 0.000 0.465 11 K N 0.607 120.341 120.400 -1.110 0.000 2.332 11 K HA 0.131 4.451 4.320 -0.001 0.000 0.246 11 K C 0.762 177.022 176.600 -0.566 0.000 1.066 11 K CA -0.293 55.567 56.287 -0.711 0.000 0.898 11 K CB 0.378 32.599 32.500 -0.464 0.000 1.192 11 K HN -0.189 nan 8.250 nan 0.000 0.509 12 M N -1.806 117.719 119.600 -0.124 0.000 2.960 12 M HA -0.233 4.247 4.480 -0.001 0.000 0.197 12 M C -0.049 176.293 176.300 0.070 0.000 0.614 12 M CA 2.010 57.326 55.300 0.026 0.000 0.753 12 M CB -1.747 30.993 32.600 0.234 0.000 2.701 12 M HN 1.070 nan 8.290 nan 0.000 0.285 13 H N -0.540 118.488 119.070 -0.070 0.000 1.458 13 H HA -0.077 4.479 4.556 -0.001 0.000 0.090 13 H C -0.216 175.110 175.328 -0.004 0.000 1.014 13 H CA 0.714 56.737 56.048 -0.042 0.000 1.899 13 H CB -0.708 29.034 29.762 -0.032 0.000 2.256 13 H HN 0.408 nan 8.280 nan 0.000 0.960 14 K N 0.839 121.328 120.400 0.150 0.000 2.536 14 K HA 0.757 5.076 4.320 -0.001 0.000 0.269 14 K C -0.019 176.620 176.600 0.064 0.000 0.965 14 K CA -0.218 56.116 56.287 0.079 0.000 0.860 14 K CB 3.350 35.876 32.500 0.043 0.000 1.423 14 K HN 0.985 nan 8.250 nan 0.000 0.438 15 G N 0.217 109.042 108.800 0.042 0.000 2.360 15 G HA2 0.397 4.356 3.960 -0.001 0.000 0.276 15 G HA3 0.397 4.356 3.960 -0.001 0.000 0.276 15 G C -1.649 173.258 174.900 0.011 0.000 1.256 15 G CA -0.097 45.021 45.100 0.030 0.000 0.890 15 G HN 1.006 nan 8.290 nan 0.000 0.486 16 R N -1.561 118.942 120.500 0.005 0.000 3.433 16 R HA -0.083 4.256 4.340 -0.001 0.000 0.630 16 R C -0.480 175.801 176.300 -0.032 0.000 0.241 16 R CA 1.197 57.290 56.100 -0.012 0.000 1.937 16 R CB -1.459 28.828 30.300 -0.021 0.000 0.874 16 R HN 2.223 nan 8.270 nan 0.000 0.620 17 N N -1.355 117.315 118.700 -0.051 0.000 4.389 17 N HA 0.263 5.002 4.740 -0.001 0.000 0.182 17 N C -1.087 174.375 175.510 -0.080 0.000 1.101 17 N CA -1.155 51.837 53.050 -0.096 0.000 1.036 17 N CB 1.272 39.739 38.487 -0.033 0.000 1.596 17 N HN 0.939 nan 8.380 nan 0.000 0.880 18 R N 1.540 121.970 120.500 -0.117 0.000 3.107 18 R HA 0.822 5.162 4.340 -0.001 0.000 0.220 18 R C -0.077 176.186 176.300 -0.062 0.000 1.602 18 R CA -0.396 55.663 56.100 -0.069 0.000 1.005 18 R CB -0.418 29.845 30.300 -0.062 0.000 2.057 18 R HN 0.467 nan 8.270 nan 0.000 0.531 19 G N -0.318 108.463 108.800 -0.031 0.000 2.890 19 G HA2 0.593 4.552 3.960 -0.001 0.000 0.189 19 G HA3 0.593 4.552 3.960 -0.001 0.000 0.189 19 G C -0.869 174.023 174.900 -0.014 0.000 1.342 19 G CA -0.643 44.454 45.100 -0.005 0.000 1.026 19 G HN 0.256 nan 8.290 nan 0.000 0.579 20 L N -2.185 119.043 121.223 0.008 0.000 2.223 20 L HA 0.846 5.185 4.340 -0.001 0.000 0.243 20 L C 0.653 177.530 176.870 0.012 0.000 1.105 20 L CA -0.036 54.809 54.840 0.007 0.000 0.943 20 L CB 1.701 43.774 42.059 0.024 0.000 1.542 20 L HN 0.790 nan 8.230 nan 0.000 0.437 21 A N -1.024 121.804 122.820 0.013 0.000 2.686 21 A HA 0.648 4.968 4.320 -0.001 0.000 0.178 21 A C -1.268 176.326 177.584 0.016 0.000 1.076 21 A CA -0.226 51.818 52.037 0.012 0.000 1.681 21 A CB 0.183 19.187 19.000 0.006 0.000 2.250 21 A HN 0.562 nan 8.150 nan 0.000 0.846 22 Q N -0.231 119.577 119.800 0.012 0.000 2.180 22 Q HA 0.560 4.900 4.340 -0.001 0.000 0.241 22 Q C 0.420 176.429 176.000 0.015 0.000 0.970 22 Q CA -0.179 55.632 55.803 0.013 0.000 0.919 22 Q CB 0.890 29.633 28.738 0.008 0.000 1.222 22 Q HN 0.789 nan 8.270 nan 0.000 0.482 23 G N -0.229 108.581 108.800 0.016 0.000 2.510 23 G HA2 0.588 4.547 3.960 -0.001 0.000 0.280 23 G HA3 0.588 4.547 3.960 -0.001 0.000 0.280 23 G C -0.750 174.157 174.900 0.012 0.000 1.386 23 G CA -0.387 44.725 45.100 0.019 0.000 1.047 23 G HN 0.464 nan 8.290 nan 0.000 0.527 24 T N -0.507 114.055 114.554 0.013 0.000 2.883 24 T HA 0.482 4.832 4.350 -0.001 0.000 0.301 24 T C -1.788 172.911 174.700 -0.001 0.000 1.158 24 T CA -0.502 61.602 62.100 0.005 0.000 1.007 24 T CB 2.251 71.125 68.868 0.010 0.000 1.186 24 T HN 0.480 nan 8.240 nan 0.000 0.499 25 D N 1.694 122.084 120.400 -0.016 0.000 2.696 25 D HA 0.531 5.170 4.640 -0.001 0.000 0.251 25 D C -0.190 176.074 176.300 -0.060 0.000 1.188 25 D CA -0.258 53.724 54.000 -0.029 0.000 0.876 25 D CB 1.850 42.632 40.800 -0.029 0.000 1.334 25 D HN 0.302 nan 8.370 nan 0.000 0.540 26 V N 1.322 121.190 119.914 -0.077 0.000 3.602 26 V HA 0.804 4.924 4.120 -0.001 0.000 0.285 26 V C 0.132 176.088 176.094 -0.230 0.000 1.187 26 V CA -0.741 61.458 62.300 -0.167 0.000 0.940 26 V CB 1.312 33.051 31.823 -0.141 0.000 1.250 26 V HN 0.783 nan 8.190 nan 0.000 0.455 27 S N -1.701 113.733 115.700 -0.444 0.000 2.482 27 S HA 0.545 5.015 4.470 -0.001 0.000 0.295 27 S C -1.029 173.092 174.600 -0.798 0.000 1.038 27 S CA -0.506 57.417 58.200 -0.462 0.000 0.968 27 S CB -0.081 62.888 63.200 -0.385 0.000 1.182 27 S HN 0.564 nan 8.310 nan 0.000 0.441 28 F N 1.398 121.067 119.950 -0.469 0.000 2.897 28 F HA 0.500 5.026 4.527 -0.001 0.000 0.364 28 F C 1.396 176.760 175.800 -0.726 0.000 0.940 28 F CA -0.092 57.442 58.000 -0.777 0.000 1.106 28 F CB 0.962 39.120 39.000 -1.404 0.000 1.034 28 F HN 0.848 nan 8.300 nan 0.000 0.583 29 G N -0.527 108.105 108.800 -0.280 0.000 3.175 29 G HA2 0.349 4.308 3.960 -0.001 0.000 0.255 29 G HA3 0.349 4.308 3.960 -0.001 0.000 0.255 29 G C 0.309 175.279 174.900 0.116 0.000 1.352 29 G CA -0.074 44.999 45.100 -0.044 0.000 1.037 29 G HN -0.085 nan 8.290 nan 0.000 0.556 30 S N -1.315 114.516 115.700 0.218 0.000 2.501 30 S HA 0.272 4.741 4.470 -0.001 0.000 0.220 30 S C -0.308 174.455 174.600 0.273 0.000 0.997 30 S CA 0.344 58.682 58.200 0.231 0.000 0.919 30 S CB -0.055 63.284 63.200 0.231 0.000 0.778 30 S HN 0.348 nan 8.310 nan 0.000 0.523 31 F N 0.414 120.447 119.950 0.138 0.000 2.596 31 F HA 0.606 5.132 4.527 -0.001 0.000 0.311 31 F C -0.266 175.611 175.800 0.127 0.000 1.116 31 F CA -0.657 57.394 58.000 0.085 0.000 0.957 31 F CB 1.172 40.176 39.000 0.006 0.000 1.250 31 F HN 0.004 nan 8.300 nan 0.000 0.444 32 G N 4.789 113.495 108.800 -0.157 0.000 2.533 32 G HA2 0.587 4.546 3.960 -0.001 0.000 0.304 32 G HA3 0.587 4.546 3.960 -0.001 0.000 0.304 32 G C -2.404 172.509 174.900 0.021 0.000 1.263 32 G CA -0.758 44.371 45.100 0.049 0.000 0.964 32 G HN 0.671 nan 8.290 nan 0.000 0.479 33 L N 1.397 122.720 121.223 0.167 0.000 2.377 33 L HA 0.597 4.936 4.340 -0.001 0.000 0.270 33 L C -0.477 176.458 176.870 0.108 0.000 0.991 33 L CA -0.614 54.324 54.840 0.163 0.000 0.851 33 L CB 1.132 43.339 42.059 0.247 0.000 1.218 33 L HN 0.625 nan 8.230 nan 0.000 0.420 34 K N 3.873 124.305 120.400 0.052 0.000 2.118 34 K HA 0.822 5.141 4.320 -0.001 0.000 0.254 34 K C -0.773 175.860 176.600 0.055 0.000 0.961 34 K CA -0.426 55.889 56.287 0.047 0.000 0.876 34 K CB 1.990 34.496 32.500 0.010 0.000 1.077 34 K HN 0.708 nan 8.250 nan 0.000 0.440 35 A N 1.893 124.751 122.820 0.063 0.000 2.311 35 A HA 0.550 4.869 4.320 -0.001 0.000 0.334 35 A C -1.322 176.293 177.584 0.052 0.000 1.139 35 A CA -0.765 51.313 52.037 0.067 0.000 0.830 35 A CB 1.742 20.793 19.000 0.086 0.000 1.234 35 A HN 0.512 nan 8.150 nan 0.000 0.483 36 V N 1.042 120.986 119.914 0.050 0.000 2.419 36 V HA 0.729 4.849 4.120 -0.001 0.000 0.287 36 V C -0.175 175.947 176.094 0.047 0.000 1.017 36 V CA 0.980 63.304 62.300 0.040 0.000 0.844 36 V CB 0.512 32.350 31.823 0.026 0.000 1.011 36 V HN 2.474 nan 8.190 nan 0.000 0.429 37 G N 5.727 114.557 108.800 0.051 0.000 3.101 37 G HA2 0.019 3.978 3.960 -0.001 0.000 0.672 37 G HA3 0.019 3.978 3.960 -0.001 0.000 0.672 37 G C -0.762 174.181 174.900 0.072 0.000 1.331 37 G CA -0.654 44.479 45.100 0.056 0.000 0.925 37 G HN 0.975 nan 8.290 nan 0.000 0.596 38 R N 0.641 121.188 120.500 0.078 0.000 2.756 38 R HA 0.570 4.909 4.340 -0.001 0.000 0.264 38 R C 0.820 177.193 176.300 0.122 0.000 1.026 38 R CA 1.469 57.633 56.100 0.106 0.000 1.121 38 R CB 0.762 31.126 30.300 0.107 0.000 0.999 38 R HN 1.925 nan 8.270 nan 0.000 0.449 39 G N 1.880 110.783 108.800 0.171 0.000 2.488 39 G HA2 0.324 4.283 3.960 -0.001 0.000 0.301 39 G HA3 0.324 4.283 3.960 -0.001 0.000 0.301 39 G C -1.561 173.487 174.900 0.247 0.000 1.339 39 G CA -0.929 44.261 45.100 0.150 0.000 0.803 39 G HN 0.499 nan 8.290 nan 0.000 0.482 40 R N 0.087 120.609 120.500 0.037 0.000 2.239 40 R HA 0.407 4.746 4.340 -0.001 0.000 0.332 40 R C -0.844 175.424 176.300 -0.054 0.000 0.988 40 R CA -0.691 55.292 56.100 -0.195 0.000 0.859 40 R CB 1.526 31.183 30.300 -1.073 0.000 1.148 40 R HN 0.150 nan 8.270 nan 0.000 0.482 41 L N 3.134 124.472 121.223 0.192 0.000 2.536 41 L HA 0.093 4.432 4.340 -0.001 0.000 0.242 41 L C 0.553 177.509 176.870 0.144 0.000 1.280 41 L CA 0.307 55.231 54.840 0.141 0.000 1.221 41 L CB 0.412 42.568 42.059 0.163 0.000 1.449 41 L HN 0.559 nan 8.230 nan 0.000 0.405 42 T N 0.174 114.776 114.554 0.079 0.000 2.903 42 T HA 0.217 4.567 4.350 -0.001 0.000 0.314 42 T C 1.724 176.446 174.700 0.036 0.000 1.078 42 T CA 0.332 62.514 62.100 0.136 0.000 1.114 42 T CB 0.957 69.919 68.868 0.156 0.000 0.987 42 T HN 0.612 nan 8.240 nan 0.000 0.548 43 A N 4.873 127.663 122.820 -0.049 0.000 1.896 43 A HA -0.214 4.106 4.320 -0.001 0.000 0.220 43 A C 2.493 179.881 177.584 -0.326 0.000 1.206 43 A CA 2.350 54.177 52.037 -0.351 0.000 0.647 43 A CB -0.820 17.662 19.000 -0.864 0.000 0.828 43 A HN 0.988 nan 8.150 nan 0.000 0.455 44 R N -1.131 119.173 120.500 -0.327 0.000 2.091 44 R HA -0.194 4.145 4.340 -0.001 0.000 0.238 44 R C 2.623 178.877 176.300 -0.075 0.000 1.136 44 R CA 1.893 57.899 56.100 -0.157 0.000 0.959 44 R CB -0.346 29.959 30.300 0.008 0.000 0.856 44 R HN 0.748 nan 8.270 nan 0.000 0.437 45 Q N 0.003 119.781 119.800 -0.038 0.000 1.993 45 Q HA -0.170 4.169 4.340 -0.001 0.000 0.202 45 Q C 2.157 178.144 176.000 -0.022 0.000 0.984 45 Q CA 1.240 57.031 55.803 -0.021 0.000 0.837 45 Q CB -0.035 28.700 28.738 -0.004 0.000 0.902 45 Q HN 0.266 nan 8.270 nan 0.000 0.423 46 I N 1.129 121.682 120.570 -0.029 0.000 2.208 46 I HA -0.266 3.904 4.170 -0.001 0.000 0.245 46 I C 1.924 178.021 176.117 -0.033 0.000 1.097 46 I CA 1.660 62.948 61.300 -0.020 0.000 1.363 46 I CB -0.929 37.050 38.000 -0.036 0.000 1.051 46 I HN 0.287 nan 8.210 nan 0.000 0.413 47 E N 0.921 121.077 120.200 -0.073 0.000 2.047 47 E HA -0.138 4.211 4.350 -0.001 0.000 0.191 47 E C 2.365 178.942 176.600 -0.038 0.000 0.987 47 E CA 1.385 57.745 56.400 -0.066 0.000 0.799 47 E CB -0.295 29.345 29.700 -0.100 0.000 0.752 47 E HN 0.476 nan 8.360 nan 0.000 0.449 48 A N 1.648 124.446 122.820 -0.038 0.000 1.892 48 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 48 A C 2.393 179.972 177.584 -0.008 0.000 1.188 48 A CA 2.142 54.164 52.037 -0.024 0.000 0.631 48 A CB -1.028 17.956 19.000 -0.027 0.000 0.822 48 A HN 0.309 nan 8.150 nan 0.000 0.447 49 A N -0.306 122.516 122.820 0.004 0.000 1.835 49 A HA -0.172 4.148 4.320 -0.001 0.000 0.215 49 A C 2.249 179.863 177.584 0.049 0.000 1.199 49 A CA 1.630 53.685 52.037 0.031 0.000 0.615 49 A CB -0.586 18.445 19.000 0.052 0.000 0.838 49 A HN 0.475 nan 8.150 nan 0.000 0.444 50 R N -0.666 119.862 120.500 0.047 0.000 2.094 50 R HA -0.164 4.176 4.340 -0.001 0.000 0.239 50 R C 2.339 178.658 176.300 0.032 0.000 1.137 50 R CA 1.577 57.708 56.100 0.051 0.000 0.943 50 R CB -0.791 29.530 30.300 0.035 0.000 0.850 50 R HN 0.597 nan 8.270 nan 0.000 0.433 51 R N 0.869 121.374 120.500 0.010 0.000 2.159 51 R HA -0.082 4.258 4.340 -0.001 0.000 0.237 51 R C 1.733 178.040 176.300 0.011 0.000 1.131 51 R CA 1.437 57.538 56.100 0.001 0.000 0.982 51 R CB -0.121 30.171 30.300 -0.013 0.000 0.868 51 R HN 0.243 nan 8.270 nan 0.000 0.453 52 A N 0.032 122.864 122.820 0.021 0.000 2.238 52 A HA 0.019 4.338 4.320 -0.001 0.000 0.208 52 A C 1.916 179.530 177.584 0.049 0.000 1.177 52 A CA 0.244 52.295 52.037 0.025 0.000 0.804 52 A CB -0.132 18.877 19.000 0.016 0.000 0.823 52 A HN 0.260 nan 8.150 nan 0.000 0.482 53 M N -0.260 119.382 119.600 0.070 0.000 2.081 53 M HA -0.116 4.364 4.480 -0.001 0.000 0.261 53 M C 2.616 178.970 176.300 0.090 0.000 1.075 53 M CA 2.079 57.447 55.300 0.112 0.000 1.133 53 M CB -1.142 31.552 32.600 0.157 0.000 1.330 53 M HN 0.635 nan 8.290 nan 0.000 0.414 54 T N -0.912 113.675 114.554 0.056 0.000 2.635 54 T HA -0.222 4.127 4.350 -0.001 0.000 0.267 54 T C 1.182 175.904 174.700 0.036 0.000 1.040 54 T CA 0.990 63.114 62.100 0.040 0.000 1.156 54 T CB -0.720 68.156 68.868 0.013 0.000 0.863 54 T HN 0.455 nan 8.240 nan 0.000 0.430 55 R N 1.749 122.265 120.500 0.027 0.000 2.137 55 R HA -0.217 4.122 4.340 -0.001 0.000 0.219 55 R C 0.758 177.070 176.300 0.019 0.000 0.736 55 R CA 0.429 56.542 56.100 0.021 0.000 0.550 55 R CB -1.648 28.667 30.300 0.025 0.000 1.568 55 R HN 1.113 nan 8.270 nan 0.000 0.549 56 A N 1.113 123.941 122.820 0.013 0.000 2.744 56 A HA -0.249 4.070 4.320 -0.001 0.000 0.300 56 A C 0.942 178.536 177.584 0.016 0.000 1.512 56 A CA 1.425 53.469 52.037 0.012 0.000 0.851 56 A CB -1.338 17.667 19.000 0.008 0.000 0.987 56 A HN 0.443 nan 8.150 nan 0.000 0.507 57 V N -0.902 119.026 119.914 0.023 0.000 2.943 57 V HA 0.327 4.446 4.120 -0.001 0.000 0.211 57 V C 1.082 177.191 176.094 0.025 0.000 1.187 57 V CA 1.352 63.669 62.300 0.028 0.000 1.278 57 V CB -0.060 31.790 31.823 0.044 0.000 1.008 57 V HN 0.623 nan 8.190 nan 0.000 0.509 58 K N -0.545 119.875 120.400 0.032 0.000 2.556 58 K HA 0.459 4.779 4.320 -0.001 0.000 0.274 58 K C -0.278 176.336 176.600 0.023 0.000 0.966 58 K CA -0.753 55.549 56.287 0.026 0.000 0.865 58 K CB 2.405 34.925 32.500 0.032 0.000 1.444 58 K HN -0.077 nan 8.250 nan 0.000 0.433 59 R N 1.076 121.582 120.500 0.010 0.000 2.388 59 R HA 0.022 4.361 4.340 -0.001 0.000 0.247 59 R C 0.171 176.469 176.300 -0.003 0.000 0.931 59 R CA -0.028 56.070 56.100 -0.004 0.000 1.082 59 R CB 0.352 30.645 30.300 -0.012 0.000 1.135 59 R HN 0.445 nan 8.270 nan 0.000 0.525 60 Q N 0.305 120.116 119.800 0.017 0.000 2.414 60 Q HA 0.072 4.411 4.340 -0.001 0.000 0.288 60 Q C 0.833 176.848 176.000 0.026 0.000 1.086 60 Q CA 1.443 57.263 55.803 0.028 0.000 0.943 60 Q CB 0.348 29.115 28.738 0.049 0.000 1.282 60 Q HN 0.404 nan 8.270 nan 0.000 0.438 61 G N 2.184 111.002 108.800 0.031 0.000 2.582 61 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.300 61 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.300 61 G C -0.913 173.969 174.900 -0.030 0.000 1.300 61 G CA 0.500 45.619 45.100 0.033 0.000 0.959 61 G HN 0.720 nan 8.290 nan 0.000 0.548 62 K N -0.131 120.236 120.400 -0.055 0.000 2.557 62 K HA 0.437 4.757 4.320 -0.001 0.000 0.257 62 K C 0.275 176.737 176.600 -0.229 0.000 0.933 62 K CA -0.402 55.778 56.287 -0.178 0.000 0.820 62 K CB 1.270 33.611 32.500 -0.265 0.000 1.330 62 K HN 0.939 nan 8.250 nan 0.000 0.432 63 I N -1.576 118.810 120.570 -0.308 0.000 2.834 63 I HA 0.610 4.779 4.170 -0.001 0.000 0.305 63 I C -0.227 175.791 176.117 -0.164 0.000 1.008 63 I CA -0.590 60.547 61.300 -0.273 0.000 1.273 63 I CB 0.803 38.617 38.000 -0.310 0.000 1.432 63 I HN 0.382 nan 8.210 nan 0.000 0.557 64 W N 2.718 123.949 121.300 -0.116 0.000 2.987 64 W HA 0.776 5.436 4.660 -0.001 0.000 0.585 64 W C -0.559 175.964 176.519 0.007 0.000 1.338 64 W CA -0.530 56.786 57.345 -0.048 0.000 0.939 64 W CB 0.498 29.951 29.460 -0.011 0.000 3.083 64 W HN 0.503 nan 8.180 nan 0.000 0.720 65 I N 1.093 121.885 120.570 0.370 0.000 2.784 65 I HA 0.106 4.276 4.170 -0.001 0.000 0.274 65 I C -0.104 176.173 176.117 0.268 0.000 1.578 65 I CA -0.454 60.999 61.300 0.255 0.000 1.200 65 I CB 0.760 38.869 38.000 0.182 0.000 1.592 65 I HN 0.332 nan 8.210 nan 0.000 0.409 66 R N 3.969 124.618 120.500 0.248 0.000 2.223 66 R HA 0.318 4.658 4.340 -0.001 0.000 0.198 66 R C 0.329 176.759 176.300 0.215 0.000 0.984 66 R CA 0.461 56.701 56.100 0.233 0.000 1.018 66 R CB 0.045 30.465 30.300 0.198 0.000 0.945 66 R HN 0.405 nan 8.270 nan 0.000 0.479 67 V N 1.612 121.651 119.914 0.208 0.000 2.732 67 V HA 0.240 4.359 4.120 -0.001 0.000 0.297 67 V C -0.781 175.482 176.094 0.283 0.000 1.060 67 V CA -0.085 62.339 62.300 0.205 0.000 1.038 67 V CB 1.071 32.985 31.823 0.152 0.000 1.003 67 V HN 0.074 nan 8.190 nan 0.000 0.481 68 F N 6.917 126.914 119.950 0.079 0.000 2.839 68 F HA 0.482 5.009 4.527 -0.001 0.000 0.344 68 F C -2.326 173.519 175.800 0.076 0.000 1.242 68 F CA -1.800 56.241 58.000 0.069 0.000 1.091 68 F CB 1.848 40.884 39.000 0.061 0.000 1.374 68 F HN 0.378 nan 8.300 nan 0.000 0.553 69 P HA 0.069 nan 4.420 nan 0.000 0.267 69 P C -1.131 176.241 177.300 0.120 0.000 1.195 69 P CA 0.386 63.483 63.100 -0.004 0.000 0.773 69 P CB 0.906 32.555 31.700 -0.085 0.000 0.837 70 D N 2.589 123.072 120.400 0.138 0.000 2.405 70 D HA 0.055 4.695 4.640 -0.001 0.000 0.264 70 D C 1.065 177.437 176.300 0.119 0.000 1.240 70 D CA -0.570 53.513 54.000 0.140 0.000 0.893 70 D CB 0.929 41.790 40.800 0.101 0.000 1.198 70 D HN 0.114 nan 8.370 nan 0.000 0.514 71 K N 0.400 120.891 120.400 0.152 0.000 2.008 71 K HA -0.187 4.133 4.320 -0.001 0.000 0.231 71 K C -1.404 175.264 176.600 0.115 0.000 1.031 71 K CA 1.238 57.618 56.287 0.155 0.000 0.995 71 K CB -1.945 30.639 32.500 0.140 0.000 0.747 71 K HN 0.286 nan 8.250 nan 0.000 0.447 72 P HA -0.188 nan 4.420 nan 0.000 0.020 72 P C -0.849 176.490 177.300 0.066 0.000 0.587 72 P CA 0.905 64.037 63.100 0.055 0.000 1.026 72 P CB -0.623 31.099 31.700 0.037 0.000 1.884 73 I N 0.092 120.714 120.570 0.086 0.000 2.521 73 I HA 0.144 4.313 4.170 -0.001 0.000 0.277 73 I C 0.631 176.781 176.117 0.056 0.000 1.054 73 I CA -0.242 61.134 61.300 0.126 0.000 1.117 73 I CB 1.106 39.249 38.000 0.240 0.000 1.217 73 I HN -0.233 nan 8.210 nan 0.000 0.469 74 T N 6.004 120.586 114.554 0.046 0.000 2.909 74 T HA 0.490 4.840 4.350 -0.001 0.000 0.286 74 T C 0.100 174.807 174.700 0.012 0.000 1.002 74 T CA -0.317 61.792 62.100 0.014 0.000 1.074 74 T CB 1.612 70.486 68.868 0.011 0.000 0.984 74 T HN 0.431 nan 8.240 nan 0.000 0.495 75 E N 1.358 121.552 120.200 -0.010 0.000 2.393 75 E HA 0.464 4.814 4.350 -0.001 0.000 0.273 75 E C -0.851 175.739 176.600 -0.016 0.000 0.918 75 E CA -1.096 55.296 56.400 -0.014 0.000 0.773 75 E CB 2.013 31.694 29.700 -0.031 0.000 1.275 75 E HN 0.396 nan 8.360 nan 0.000 0.451 76 K N 1.610 122.002 120.400 -0.014 0.000 2.385 76 K HA 0.522 4.841 4.320 -0.001 0.000 0.248 76 K C -2.474 174.117 176.600 -0.015 0.000 0.955 76 K CA -1.425 54.854 56.287 -0.013 0.000 0.816 76 K CB 1.606 34.102 32.500 -0.008 0.000 1.250 76 K HN 0.277 nan 8.250 nan 0.000 0.434 77 P HA 0.122 nan 4.420 nan 0.000 0.333 77 P C 0.315 177.607 177.300 -0.012 0.000 1.343 77 P CA -0.528 62.563 63.100 -0.015 0.000 0.761 77 P CB 0.407 32.098 31.700 -0.015 0.000 1.701 78 L N -0.685 120.532 121.223 -0.011 0.000 2.922 78 L HA 0.375 4.714 4.340 -0.001 0.000 0.244 78 L C 0.224 177.090 176.870 -0.007 0.000 1.324 78 L CA -0.037 54.798 54.840 -0.009 0.000 1.172 78 L CB -1.481 40.572 42.059 -0.009 0.000 1.545 78 L HN 0.369 nan 8.230 nan 0.000 0.438 79 A N -0.669 122.147 122.820 -0.007 0.000 2.313 79 A HA 0.734 5.054 4.320 -0.001 0.000 0.323 79 A C 0.143 177.724 177.584 -0.004 0.000 1.133 79 A CA -0.592 51.441 52.037 -0.006 0.000 0.847 79 A CB 0.820 19.816 19.000 -0.007 0.000 1.308 79 A HN 0.047 nan 8.150 nan 0.000 0.475 80 V N -0.382 119.530 119.914 -0.003 0.000 3.840 80 V HA 0.028 4.147 4.120 -0.001 0.000 0.300 80 V C 0.950 177.043 176.094 -0.001 0.000 1.124 80 V CA 0.497 62.796 62.300 -0.002 0.000 1.229 80 V CB -0.328 31.494 31.823 -0.002 0.000 1.114 80 V HN 0.981 nan 8.190 nan 0.000 0.491 81 R N 2.143 122.643 120.500 0.000 0.000 2.349 81 R HA 0.527 4.866 4.340 -0.001 0.000 0.299 81 R C 0.599 176.900 176.300 0.002 0.000 1.027 81 R CA -0.211 55.889 56.100 0.002 0.000 0.958 81 R CB 0.311 30.613 30.300 0.003 0.000 1.047 81 R HN 0.820 nan 8.270 nan 0.000 0.468 82 M N 1.809 121.411 119.600 0.003 0.000 2.140 82 M HA -0.202 4.277 4.480 -0.001 0.000 0.191 82 M C 0.017 176.318 176.300 0.003 0.000 0.454 82 M CA 1.372 56.674 55.300 0.004 0.000 0.403 82 M CB -1.843 30.760 32.600 0.006 0.000 1.031 82 M HN 0.766 nan 8.290 nan 0.000 0.937 83 G N -0.266 108.534 108.800 0.001 0.000 2.985 83 G HA2 0.170 4.129 3.960 -0.001 0.000 0.209 83 G HA3 0.170 4.129 3.960 -0.001 0.000 0.209 83 G C 1.144 176.044 174.900 -0.001 0.000 1.165 83 G CA 0.795 45.895 45.100 -0.000 0.000 0.776 83 G HN 0.608 nan 8.290 nan 0.000 0.541 84 K N -1.965 118.435 120.400 -0.000 0.000 2.990 84 K HA 0.113 4.433 4.320 -0.001 0.000 0.294 84 K C -0.159 176.441 176.600 0.000 0.000 2.999 84 K CA 0.790 57.077 56.287 -0.001 0.000 1.605 84 K CB -0.579 31.918 32.500 -0.005 0.000 3.210 84 K HN 0.673 nan 8.250 nan 0.000 0.293 85 G N 3.474 112.272 108.800 -0.003 0.000 2.599 85 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.235 85 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.235 85 G C -0.563 174.330 174.900 -0.011 0.000 3.235 85 G CA -0.007 45.092 45.100 -0.002 0.000 0.824 85 G HN 0.195 nan 8.290 nan 0.000 0.510 86 K N 0.244 120.636 120.400 -0.013 0.000 2.443 86 K HA 0.196 4.515 4.320 -0.001 0.000 0.268 86 K C 1.567 178.150 176.600 -0.027 0.000 0.971 86 K CA 0.903 57.178 56.287 -0.020 0.000 0.902 86 K CB 0.113 32.602 32.500 -0.019 0.000 0.950 86 K HN 0.674 nan 8.250 nan 0.000 0.525 87 G N 1.102 109.881 108.800 -0.035 0.000 2.785 87 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.256 87 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.256 87 G C 0.579 175.454 174.900 -0.043 0.000 1.248 87 G CA 0.403 45.476 45.100 -0.044 0.000 0.914 87 G HN 0.875 nan 8.290 nan 0.000 0.580 88 N N -2.102 116.567 118.700 -0.052 0.000 2.652 88 N HA 0.148 4.888 4.740 -0.001 0.000 0.226 88 N C 1.420 176.864 175.510 -0.110 0.000 1.023 88 N CA 0.844 53.858 53.050 -0.060 0.000 1.126 88 N CB -0.003 38.461 38.487 -0.039 0.000 1.476 88 N HN 0.865 nan 8.380 nan 0.000 0.537 89 V N 0.032 119.869 119.914 -0.129 0.000 0.595 89 V HA -0.398 3.721 4.120 -0.001 0.000 0.063 89 V C 0.589 176.388 176.094 -0.492 0.000 2.679 89 V CA 2.528 64.709 62.300 -0.198 0.000 3.697 89 V CB -1.630 30.108 31.823 -0.141 0.000 1.169 89 V HN 0.850 nan 8.190 nan 0.000 1.121 90 E N -0.356 119.565 120.200 -0.465 0.000 2.385 90 E HA 0.560 4.910 4.350 -0.001 0.000 0.254 90 E C -0.386 175.766 176.600 -0.746 0.000 1.228 90 E CA 0.003 55.977 56.400 -0.710 0.000 0.956 90 E CB 0.558 30.084 29.700 -0.289 0.000 1.116 90 E HN 0.605 nan 8.360 nan 0.000 0.507 91 Y N -1.869 118.466 120.300 0.058 0.000 2.665 91 Y HA 0.678 5.228 4.550 -0.001 0.000 0.336 91 Y C -0.959 175.065 175.900 0.206 0.000 1.085 91 Y CA -1.141 57.018 58.100 0.100 0.000 1.096 91 Y CB 1.457 39.944 38.460 0.044 0.000 1.301 91 Y HN 0.583 nan 8.280 nan 0.000 0.493 92 W N -0.168 121.231 121.300 0.165 0.000 4.198 92 W HA 0.319 4.979 4.660 -0.001 0.000 0.255 92 W C -1.398 175.166 176.519 0.075 0.000 1.304 92 W CA -1.346 56.055 57.345 0.094 0.000 1.276 92 W CB 0.837 30.336 29.460 0.064 0.000 1.190 92 W HN 0.409 nan 8.180 nan 0.000 0.554 93 V N 4.127 124.387 119.914 0.576 0.000 2.672 93 V HA 0.292 4.412 4.120 -0.001 0.000 0.242 93 V C 1.342 177.513 176.094 0.129 0.000 1.059 93 V CA 2.018 64.476 62.300 0.262 0.000 1.081 93 V CB -0.321 31.628 31.823 0.210 0.000 0.752 93 V HN 1.405 nan 8.190 nan 0.000 0.472 94 A N 0.837 123.796 122.820 0.231 0.000 2.740 94 A HA -0.128 4.192 4.320 -0.001 0.000 0.291 94 A C 0.149 177.784 177.584 0.084 0.000 1.432 94 A CA 0.743 52.794 52.037 0.024 0.000 0.728 94 A CB -2.210 16.554 19.000 -0.394 0.000 1.091 94 A HN 0.740 nan 8.150 nan 0.000 0.431 95 L N -2.031 119.288 121.223 0.160 0.000 2.567 95 L HA 0.857 5.197 4.340 -0.001 0.000 0.238 95 L C 1.231 178.161 176.870 0.099 0.000 1.168 95 L CA -0.373 54.536 54.840 0.115 0.000 0.817 95 L CB 0.288 42.420 42.059 0.122 0.000 1.409 95 L HN 0.316 nan 8.230 nan 0.000 0.502 96 I N -1.659 118.958 120.570 0.078 0.000 3.694 96 I HA 0.227 4.397 4.170 -0.001 0.000 0.259 96 I C 0.267 176.420 176.117 0.061 0.000 1.070 96 I CA 0.084 61.423 61.300 0.064 0.000 1.833 96 I CB -0.112 37.915 38.000 0.044 0.000 1.648 96 I HN 0.582 nan 8.210 nan 0.000 0.431 97 Q N 1.105 120.936 119.800 0.051 0.000 2.163 97 Q HA 0.294 4.633 4.340 -0.001 0.000 0.267 97 Q C -2.580 173.443 176.000 0.040 0.000 0.833 97 Q CA -0.960 54.870 55.803 0.044 0.000 1.033 97 Q CB 0.960 29.717 28.738 0.031 0.000 1.318 97 Q HN 0.282 nan 8.270 nan 0.000 0.396 98 P HA 0.305 nan 4.420 nan 0.000 0.277 98 P C 0.073 177.404 177.300 0.051 0.000 1.271 98 P CA -0.156 62.972 63.100 0.046 0.000 0.795 98 P CB 1.031 32.766 31.700 0.059 0.000 1.101 99 G N 0.618 109.443 108.800 0.042 0.000 2.348 99 G HA2 0.574 4.533 3.960 -0.001 0.000 0.312 99 G HA3 0.574 4.533 3.960 -0.001 0.000 0.312 99 G C -0.851 174.100 174.900 0.085 0.000 1.126 99 G CA -0.485 44.644 45.100 0.048 0.000 0.865 99 G HN 0.478 nan 8.290 nan 0.000 0.474 100 K N 1.705 122.175 120.400 0.117 0.000 2.956 100 K HA 0.483 4.803 4.320 -0.001 0.000 0.239 100 K C -0.465 176.250 176.600 0.192 0.000 1.253 100 K CA -0.615 55.766 56.287 0.157 0.000 0.963 100 K CB 0.574 33.164 32.500 0.150 0.000 1.297 100 K HN 0.326 nan 8.250 nan 0.000 0.566 101 V N -0.413 119.637 119.914 0.226 0.000 5.258 101 V HA 0.245 4.364 4.120 -0.001 0.000 0.122 101 V C -0.924 175.377 176.094 0.345 0.000 1.199 101 V CA -0.249 62.230 62.300 0.299 0.000 1.018 101 V CB -0.141 31.892 31.823 0.350 0.000 1.289 101 V HN 0.497 nan 8.190 nan 0.000 0.656 102 L N 0.416 121.839 121.223 0.334 0.000 0.722 102 L HA -0.196 4.143 4.340 -0.001 0.000 0.359 102 L C -1.238 175.911 176.870 0.464 0.000 1.004 102 L CA 1.168 56.159 54.840 0.252 0.000 1.220 102 L CB -1.529 40.404 42.059 -0.209 0.000 0.106 102 L HN 0.596 nan 8.230 nan 0.000 0.138 103 Y N 0.939 121.397 120.300 0.264 0.000 2.425 103 Y HA 0.308 4.857 4.550 -0.001 0.000 0.344 103 Y C 0.954 177.046 175.900 0.320 0.000 0.969 103 Y CA -0.521 57.769 58.100 0.317 0.000 1.052 103 Y CB 2.161 40.768 38.460 0.245 0.000 1.215 103 Y HN 0.736 nan 8.280 nan 0.000 0.451 104 E N 1.650 122.074 120.200 0.373 0.000 2.007 104 E HA -0.015 4.334 4.350 -0.001 0.000 0.204 104 E C -0.149 176.603 176.600 0.253 0.000 0.933 104 E CA 0.249 56.845 56.400 0.327 0.000 0.924 104 E CB 0.168 29.997 29.700 0.214 0.000 0.868 104 E HN 0.543 nan 8.360 nan 0.000 0.535 105 M N 1.988 121.703 119.600 0.192 0.000 2.239 105 M HA -0.029 4.450 4.480 -0.001 0.000 0.348 105 M C -0.024 176.389 176.300 0.187 0.000 1.239 105 M CA 0.076 55.471 55.300 0.158 0.000 1.114 105 M CB 0.780 33.447 32.600 0.111 0.000 1.641 105 M HN 0.216 nan 8.290 nan 0.000 0.453 106 D N 2.682 123.172 120.400 0.149 0.000 2.225 106 D HA -0.084 4.556 4.640 -0.001 0.000 0.229 106 D C 1.386 177.740 176.300 0.089 0.000 1.096 106 D CA 1.814 55.888 54.000 0.123 0.000 0.964 106 D CB -0.854 39.997 40.800 0.086 0.000 1.336 106 D HN 0.845 nan 8.370 nan 0.000 0.511 107 G N -0.404 108.428 108.800 0.053 0.000 2.595 107 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.297 107 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.297 107 G C 0.598 175.485 174.900 -0.022 0.000 1.181 107 G CA 1.568 46.687 45.100 0.031 0.000 0.963 107 G HN 1.036 nan 8.290 nan 0.000 0.541 108 V N -0.483 119.403 119.914 -0.047 0.000 2.894 108 V HA 0.468 4.587 4.120 -0.001 0.000 0.373 108 V C -0.165 175.740 176.094 -0.314 0.000 1.286 108 V CA 0.006 62.227 62.300 -0.131 0.000 1.331 108 V CB 0.002 31.775 31.823 -0.084 0.000 1.415 108 V HN 0.640 nan 8.190 nan 0.000 0.585 109 P HA -0.348 nan 4.420 nan 0.000 0.223 109 P C 1.424 177.961 177.300 -1.271 0.000 0.816 109 P CA 2.319 64.881 63.100 -0.896 0.000 1.074 109 P CB 0.321 31.579 31.700 -0.736 0.000 0.700 110 E N 0.046 119.292 120.200 -1.590 0.000 2.114 110 E HA -0.266 4.083 4.350 -0.001 0.000 0.199 110 E C 1.949 178.266 176.600 -0.472 0.000 1.008 110 E CA 1.691 57.450 56.400 -1.068 0.000 0.810 110 E CB -0.258 29.156 29.700 -0.477 0.000 0.739 110 E HN 0.293 nan 8.360 nan 0.000 0.456 111 E N 0.990 120.974 120.200 -0.359 0.000 2.019 111 E HA -0.239 4.111 4.350 -0.001 0.000 0.208 111 E C 2.161 178.673 176.600 -0.146 0.000 1.030 111 E CA 1.620 57.906 56.400 -0.190 0.000 0.856 111 E CB -0.540 29.075 29.700 -0.142 0.000 0.781 111 E HN 0.252 nan 8.360 nan 0.000 0.471 112 L N 0.342 121.467 121.223 -0.164 0.000 1.997 112 L HA -0.340 3.999 4.340 -0.001 0.000 0.216 112 L C 2.379 179.239 176.870 -0.017 0.000 1.074 112 L CA 1.688 56.492 54.840 -0.061 0.000 0.763 112 L CB -0.525 41.525 42.059 -0.015 0.000 0.890 112 L HN 0.305 nan 8.230 nan 0.000 0.434 113 A N -0.415 122.335 122.820 -0.116 0.000 1.971 113 A HA -0.334 3.985 4.320 -0.001 0.000 0.222 113 A C 2.410 180.066 177.584 0.120 0.000 1.182 113 A CA 2.394 54.445 52.037 0.024 0.000 0.649 113 A CB -0.766 18.232 19.000 -0.003 0.000 0.818 113 A HN 0.561 nan 8.150 nan 0.000 0.458 114 R N -0.690 119.853 120.500 0.072 0.000 2.100 114 R HA -0.067 4.273 4.340 -0.001 0.000 0.220 114 R C 1.597 178.106 176.300 0.349 0.000 1.091 114 R CA 1.341 57.548 56.100 0.179 0.000 0.986 114 R CB -0.217 30.087 30.300 0.007 0.000 0.888 114 R HN 0.456 nan 8.270 nan 0.000 0.444 115 E N 0.055 120.354 120.200 0.165 0.000 2.396 115 E HA -0.101 4.249 4.350 -0.001 0.000 0.200 115 E C 0.375 177.042 176.600 0.111 0.000 1.023 115 E CA 1.198 57.674 56.400 0.126 0.000 0.857 115 E CB 0.215 29.954 29.700 0.065 0.000 0.775 115 E HN 0.404 nan 8.360 nan 0.000 0.525 116 A N -0.597 122.314 122.820 0.153 0.000 2.585 116 A HA 0.224 4.543 4.320 -0.001 0.000 0.281 116 A C 0.726 178.380 177.584 0.116 0.000 0.945 116 A CA -0.526 51.565 52.037 0.090 0.000 1.031 116 A CB -0.642 18.415 19.000 0.094 0.000 1.221 116 A HN 0.299 nan 8.150 nan 0.000 0.496 117 F N -0.368 119.605 119.950 0.039 0.000 2.569 117 F HA 0.275 4.802 4.527 -0.001 0.000 0.295 117 F C 1.535 177.355 175.800 0.034 0.000 1.115 117 F CA 1.011 59.037 58.000 0.043 0.000 1.450 117 F CB -0.021 39.005 39.000 0.042 0.000 1.107 117 F HN 0.100 nan 8.300 nan 0.000 0.563 118 K N 0.935 120.823 120.400 -0.854 0.000 2.148 118 K HA -0.056 4.264 4.320 -0.001 0.000 0.204 118 K C 1.852 178.312 176.600 -0.233 0.000 1.050 118 K CA 1.100 57.009 56.287 -0.629 0.000 0.942 118 K CB -0.218 31.892 32.500 -0.651 0.000 0.724 118 K HN 0.256 nan 8.250 nan 0.000 0.446 119 L N 1.070 122.200 121.223 -0.155 0.000 2.129 119 L HA -0.080 4.259 4.340 -0.001 0.000 0.212 119 L C 1.158 178.007 176.870 -0.036 0.000 1.087 119 L CA 1.425 56.221 54.840 -0.074 0.000 0.757 119 L CB -1.876 40.158 42.059 -0.041 0.000 0.896 119 L HN 0.221 nan 8.230 nan 0.000 0.434 120 A N -0.892 121.925 122.820 -0.005 0.000 2.407 120 A HA 0.476 4.795 4.320 -0.001 0.000 0.248 120 A C 1.405 179.004 177.584 0.025 0.000 1.082 120 A CA 0.425 52.482 52.037 0.034 0.000 0.785 120 A CB 0.601 19.653 19.000 0.088 0.000 1.020 120 A HN 0.293 nan 8.150 nan 0.000 0.489 121 A N 1.957 124.791 122.820 0.023 0.000 1.930 121 A HA 0.440 4.760 4.320 -0.001 0.000 0.215 121 A C 1.502 179.110 177.584 0.041 0.000 1.176 121 A CA 1.432 53.477 52.037 0.013 0.000 0.632 121 A CB -0.668 18.325 19.000 -0.013 0.000 0.819 121 A HN 1.644 nan 8.150 nan 0.000 0.445 122 A N -0.238 122.621 122.820 0.064 0.000 2.246 122 A HA 0.557 4.876 4.320 -0.001 0.000 0.291 122 A C 0.110 177.757 177.584 0.105 0.000 1.103 122 A CA -0.454 51.630 52.037 0.078 0.000 0.844 122 A CB 0.325 19.375 19.000 0.083 0.000 1.136 122 A HN 0.308 nan 8.150 nan 0.000 0.500 123 K N -0.015 120.443 120.400 0.096 0.000 2.185 123 K HA 0.513 4.833 4.320 -0.001 0.000 0.269 123 K C -1.669 174.982 176.600 0.085 0.000 0.987 123 K CA -0.284 56.067 56.287 0.106 0.000 0.865 123 K CB 1.101 33.647 32.500 0.077 0.000 1.090 123 K HN 0.494 nan 8.250 nan 0.000 0.450 124 L N 2.660 123.935 121.223 0.087 0.000 2.381 124 L HA 0.563 4.902 4.340 -0.001 0.000 0.274 124 L C -2.328 174.541 176.870 -0.001 0.000 0.988 124 L CA -2.169 52.706 54.840 0.058 0.000 0.824 124 L CB 0.914 43.033 42.059 0.100 0.000 1.263 124 L HN 0.438 nan 8.230 nan 0.000 0.410 125 P HA 0.278 nan 4.420 nan 0.000 0.274 125 P C 1.131 178.421 177.300 -0.016 0.000 1.256 125 P CA -0.568 62.512 63.100 -0.033 0.000 0.795 125 P CB 1.172 32.857 31.700 -0.025 0.000 1.038 126 I N -3.456 117.106 120.570 -0.013 0.000 2.423 126 I HA -0.170 4.000 4.170 -0.001 0.000 0.254 126 I C 1.304 177.476 176.117 0.090 0.000 1.151 126 I CA 0.811 62.154 61.300 0.071 0.000 1.421 126 I CB -0.689 37.358 38.000 0.079 0.000 1.079 126 I HN 0.393 nan 8.210 nan 0.000 0.431 127 K N 1.032 121.410 120.400 -0.036 0.000 1.394 127 K HA -0.292 4.027 4.320 -0.001 0.000 0.710 127 K C 0.580 176.973 176.600 -0.344 0.000 1.860 127 K CA 2.164 58.353 56.287 -0.165 0.000 1.178 127 K CB -0.794 31.596 32.500 -0.183 0.000 2.111 127 K HN 0.609 nan 8.250 nan 0.000 0.526 128 T N -3.232 111.026 114.554 -0.494 0.000 3.413 128 T HA 0.348 4.697 4.350 -0.001 0.000 0.187 128 T C 0.699 174.978 174.700 -0.702 0.000 0.961 128 T CA 0.927 62.692 62.100 -0.559 0.000 1.085 128 T CB 0.807 69.527 68.868 -0.246 0.000 1.345 128 T HN 1.015 nan 8.240 nan 0.000 0.326 129 T N -0.041 114.298 114.554 -0.359 0.000 2.726 129 T HA 0.416 4.765 4.350 -0.001 0.000 0.314 129 T C -2.120 172.524 174.700 -0.094 0.000 1.836 129 T CA -0.760 61.213 62.100 -0.212 0.000 0.999 129 T CB 0.486 69.282 68.868 -0.120 0.000 1.800 129 T HN 0.547 nan 8.240 nan 0.000 0.507 130 F N 3.250 123.126 119.950 -0.123 0.000 2.607 130 F HA 0.611 5.138 4.527 -0.001 0.000 0.374 130 F C -0.143 175.608 175.800 -0.083 0.000 1.104 130 F CA 0.272 58.207 58.000 -0.108 0.000 1.296 130 F CB 0.114 39.055 39.000 -0.099 0.000 1.085 130 F HN 0.506 nan 8.300 nan 0.000 0.584 131 V N 4.071 123.460 119.914 -0.874 0.000 3.230 131 V HA 0.577 4.696 4.120 -0.001 0.000 0.302 131 V C -0.471 175.261 176.094 -0.604 0.000 1.421 131 V CA 0.197 62.075 62.300 -0.704 0.000 1.065 131 V CB 2.253 33.882 31.823 -0.323 0.000 1.097 131 V HN 0.965 nan 8.190 nan 0.000 0.460 132 T N 1.327 115.657 114.554 -0.372 0.000 4.725 132 T HA 0.314 4.663 4.350 -0.001 0.000 0.325 132 T C -0.514 174.090 174.700 -0.160 0.000 0.880 132 T CA 0.488 62.449 62.100 -0.231 0.000 0.781 132 T CB -0.516 68.221 68.868 -0.217 0.000 0.929 132 T HN 0.817 nan 8.240 nan 0.000 0.447 133 K N -0.225 120.080 120.400 -0.159 0.000 2.210 133 K HA 0.672 4.992 4.320 -0.001 0.000 0.256 133 K C -0.951 175.585 176.600 -0.108 0.000 0.854 133 K CA -0.158 56.064 56.287 -0.110 0.000 0.706 133 K CB 1.347 33.786 32.500 -0.102 0.000 1.474 133 K HN 0.210 nan 8.250 nan 0.000 0.371 134 T N -0.857 113.647 114.554 -0.083 0.000 2.631 134 T HA 0.451 4.801 4.350 -0.001 0.000 0.261 134 T C -1.270 173.396 174.700 -0.056 0.000 1.109 134 T CA -0.509 61.545 62.100 -0.076 0.000 1.180 134 T CB 0.801 69.631 68.868 -0.064 0.000 1.756 134 T HN 0.277 nan 8.240 nan 0.000 0.443 135 V N 1.237 121.125 119.914 -0.043 0.000 2.851 135 V HA 0.636 4.756 4.120 -0.001 0.000 0.307 135 V C -0.148 175.933 176.094 -0.021 0.000 1.129 135 V CA -0.790 61.495 62.300 -0.025 0.000 0.932 135 V CB 1.421 33.234 31.823 -0.016 0.000 1.024 135 V HN 1.067 nan 8.190 nan 0.000 0.426 136 M N 0.000 119.592 119.600 -0.014 0.000 2.572 136 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 136 M CA 0.000 55.292 55.300 -0.012 0.000 0.988 136 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411