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 3i1t_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 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 L N 3.111 124.294 121.223 -0.068 0.000 4.667 2 L HA -0.213 4.127 4.340 -0.000 0.000 0.580 2 L C -0.350 176.292 176.870 -0.379 0.000 0.972 2 L CA 1.514 56.240 54.840 -0.191 0.000 0.460 2 L CB -1.158 40.718 42.059 -0.305 0.000 0.381 2 L HN 0.546 nan 8.230 nan 0.000 1.164 3 Q N 3.270 122.899 119.800 -0.285 0.000 2.686 3 Q HA 0.476 4.816 4.340 -0.000 0.000 0.266 3 Q C -2.923 173.008 176.000 -0.116 0.000 0.965 3 Q CA -1.707 53.821 55.803 -0.459 0.000 0.894 3 Q CB 1.666 29.912 28.738 -0.821 0.000 1.583 3 Q HN 0.318 nan 8.270 nan 0.000 0.405 4 P HA -0.082 nan 4.420 nan 0.000 0.263 4 P C -0.094 177.105 177.300 -0.169 0.000 1.175 4 P CA 0.115 63.139 63.100 -0.127 0.000 0.761 4 P CB 0.940 32.502 31.700 -0.230 0.000 0.794 5 K N 3.389 123.740 120.400 -0.081 0.000 2.148 5 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 5 K C 1.145 177.723 176.600 -0.036 0.000 1.050 5 K CA 1.336 57.595 56.287 -0.047 0.000 0.942 5 K CB 0.113 32.595 32.500 -0.030 0.000 0.724 5 K HN 0.692 nan 8.250 nan 0.000 0.446 6 R N -3.157 117.314 120.500 -0.047 0.000 2.752 6 R HA 0.575 4.915 4.340 -0.000 0.000 0.271 6 R C -1.256 175.030 176.300 -0.023 0.000 1.026 6 R CA -0.950 55.140 56.100 -0.017 0.000 0.901 6 R CB 1.380 31.673 30.300 -0.011 0.000 1.243 6 R HN -0.177 nan 8.270 nan 0.000 0.463 7 T N 0.636 115.200 114.554 0.017 0.000 3.193 7 T HA 0.193 4.543 4.350 -0.000 0.000 0.332 7 T C -0.466 174.240 174.700 0.010 0.000 1.208 7 T CA -0.751 61.373 62.100 0.041 0.000 1.080 7 T CB 1.728 70.668 68.868 0.121 0.000 1.180 7 T HN 0.528 nan 8.240 nan 0.000 0.469 8 K N 1.294 121.665 120.400 -0.048 0.000 2.616 8 K HA 0.287 4.607 4.320 -0.000 0.000 0.192 8 K C -0.682 175.519 176.600 -0.665 0.000 1.031 8 K CA 0.454 56.563 56.287 -0.297 0.000 1.004 8 K CB -0.312 32.000 32.500 -0.314 0.000 0.810 8 K HN 0.417 nan 8.250 nan 0.000 0.497 9 F N -0.674 119.301 119.950 0.043 0.000 2.653 9 F HA 0.323 4.850 4.527 -0.000 0.000 0.327 9 F C 0.947 176.788 175.800 0.068 0.000 1.195 9 F CA -1.033 56.988 58.000 0.035 0.000 0.993 9 F CB 1.504 40.510 39.000 0.011 0.000 1.259 9 F HN -0.341 nan 8.300 nan 0.000 0.478 10 R N 1.641 122.257 120.500 0.192 0.000 2.075 10 R HA -0.003 4.337 4.340 -0.000 0.000 0.230 10 R C -0.021 176.337 176.300 0.097 0.000 1.140 10 R CA 1.223 57.403 56.100 0.133 0.000 0.928 10 R CB 0.001 30.341 30.300 0.067 0.000 0.834 10 R HN 0.524 nan 8.270 nan 0.000 0.429 11 K N 0.050 120.493 120.400 0.071 0.000 2.259 11 K HA 0.402 4.722 4.320 -0.000 0.000 0.249 11 K C -0.109 176.481 176.600 -0.017 0.000 0.942 11 K CA -0.424 55.859 56.287 -0.006 0.000 0.816 11 K CB 2.513 34.992 32.500 -0.036 0.000 1.155 11 K HN -0.083 nan 8.250 nan 0.000 0.428 12 M N 0.905 120.480 119.600 -0.042 0.000 2.753 12 M HA 0.248 4.728 4.480 -0.000 0.000 0.299 12 M C 1.013 177.281 176.300 -0.053 0.000 1.219 12 M CA -0.458 54.798 55.300 -0.074 0.000 0.900 12 M CB 1.183 33.773 32.600 -0.017 0.000 1.628 12 M HN 0.709 nan 8.290 nan 0.000 0.502 13 H N 0.275 119.314 119.070 -0.051 0.000 2.480 13 H HA -0.071 4.485 4.556 -0.000 0.000 0.305 13 H C 1.339 176.644 175.328 -0.039 0.000 1.035 13 H CA 2.040 58.060 56.048 -0.046 0.000 1.221 13 H CB 0.410 30.142 29.762 -0.049 0.000 1.449 13 H HN 0.518 nan 8.280 nan 0.000 0.597 14 K N -2.425 118.052 120.400 0.127 0.000 2.432 14 K HA 0.047 4.367 4.320 -0.000 0.000 0.143 14 K C 0.882 177.501 176.600 0.033 0.000 2.184 14 K CA 0.730 57.044 56.287 0.045 0.000 1.300 14 K CB -0.033 32.479 32.500 0.019 0.000 2.435 14 K HN 0.581 nan 8.250 nan 0.000 0.512 15 G N 2.282 111.103 108.800 0.035 0.000 2.602 15 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.317 15 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.317 15 G C -0.813 174.092 174.900 0.009 0.000 1.327 15 G CA 1.040 46.152 45.100 0.020 0.000 0.971 15 G HN 0.686 nan 8.290 nan 0.000 0.540 16 R N -1.798 118.709 120.500 0.012 0.000 3.681 16 R HA 0.230 4.570 4.340 -0.000 0.000 0.252 16 R C -1.119 175.189 176.300 0.013 0.000 1.000 16 R CA -0.921 55.185 56.100 0.011 0.000 1.056 16 R CB -0.108 30.195 30.300 0.005 0.000 1.243 16 R HN 0.519 nan 8.270 nan 0.000 0.549 17 N N 1.204 119.913 118.700 0.016 0.000 2.416 17 N HA 0.120 4.860 4.740 -0.000 0.000 0.246 17 N C -0.105 175.413 175.510 0.013 0.000 1.260 17 N CA 0.006 53.066 53.050 0.016 0.000 0.897 17 N CB 0.427 38.925 38.487 0.019 0.000 1.110 17 N HN 0.448 nan 8.380 nan 0.000 0.439 18 R N 0.619 121.126 120.500 0.012 0.000 2.617 18 R HA 0.277 4.617 4.340 -0.000 0.000 0.432 18 R C 0.194 176.500 176.300 0.010 0.000 1.018 18 R CA -0.270 55.835 56.100 0.010 0.000 1.077 18 R CB -0.165 30.139 30.300 0.007 0.000 1.394 18 R HN 0.895 nan 8.270 nan 0.000 0.608 19 G N 1.190 109.998 108.800 0.012 0.000 2.846 19 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.660 19 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.660 19 G C -0.438 174.469 174.900 0.012 0.000 1.464 19 G CA -0.601 44.506 45.100 0.013 0.000 0.891 19 G HN 0.253 nan 8.290 nan 0.000 0.552 20 L N -1.939 119.291 121.223 0.012 0.000 2.648 20 L HA 0.050 4.390 4.340 -0.000 0.000 0.643 20 L C 1.209 178.086 176.870 0.012 0.000 1.007 20 L CA 1.130 55.977 54.840 0.011 0.000 1.346 20 L CB -1.980 40.084 42.059 0.009 0.000 1.929 20 L HN 2.507 nan 8.230 nan 0.000 0.915 21 A N 4.455 127.283 122.820 0.013 0.000 2.280 21 A HA 0.592 4.912 4.320 -0.000 0.000 0.268 21 A C 1.039 178.629 177.584 0.011 0.000 1.111 21 A CA 0.132 52.177 52.037 0.013 0.000 0.814 21 A CB 0.442 19.451 19.000 0.015 0.000 1.093 21 A HN 0.732 nan 8.150 nan 0.000 0.498 22 Q N -0.490 119.317 119.800 0.011 0.000 2.369 22 Q HA 0.131 4.471 4.340 -0.000 0.000 0.254 22 Q C 0.935 176.941 176.000 0.012 0.000 0.858 22 Q CA 0.903 56.712 55.803 0.009 0.000 0.961 22 Q CB 0.043 28.786 28.738 0.008 0.000 1.119 22 Q HN 0.811 nan 8.270 nan 0.000 0.538 23 G N 1.186 109.996 108.800 0.016 0.000 2.977 23 G HA2 0.323 4.283 3.960 -0.000 0.000 0.306 23 G HA3 0.323 4.283 3.960 -0.000 0.000 0.306 23 G C 0.280 175.195 174.900 0.025 0.000 0.885 23 G CA 0.007 45.121 45.100 0.025 0.000 1.649 23 G HN -0.010 nan 8.290 nan 0.000 0.514 24 T N 1.253 115.817 114.554 0.018 0.000 3.065 24 T HA 0.028 4.378 4.350 -0.000 0.000 0.234 24 T C 1.083 175.792 174.700 0.014 0.000 1.017 24 T CA 0.345 62.453 62.100 0.014 0.000 1.292 24 T CB -0.108 68.764 68.868 0.006 0.000 1.005 24 T HN 0.397 nan 8.240 nan 0.000 0.423 25 D N 1.457 121.858 120.400 0.002 0.000 2.325 25 D HA 0.131 4.771 4.640 -0.000 0.000 0.237 25 D C -0.194 176.113 176.300 0.012 0.000 1.328 25 D CA -0.035 53.960 54.000 -0.008 0.000 0.918 25 D CB 0.218 41.002 40.800 -0.028 0.000 1.156 25 D HN 0.039 nan 8.370 nan 0.000 0.485 26 V N 0.787 120.702 119.914 0.001 0.000 2.270 26 V HA 0.119 4.239 4.120 -0.000 0.000 0.263 26 V C 0.725 176.832 176.094 0.022 0.000 1.066 26 V CA -0.282 62.046 62.300 0.046 0.000 0.857 26 V CB 0.533 32.372 31.823 0.026 0.000 1.099 26 V HN 0.385 nan 8.190 nan 0.000 0.476 27 S N 2.581 118.300 115.700 0.032 0.000 2.634 27 S HA 0.345 4.815 4.470 -0.000 0.000 0.221 27 S C 0.639 174.894 174.600 -0.576 0.000 0.952 27 S CA 0.322 58.385 58.200 -0.229 0.000 0.930 27 S CB -0.144 62.881 63.200 -0.292 0.000 0.780 27 S HN 0.726 nan 8.310 nan 0.000 0.498 28 F N 0.137 119.983 119.950 -0.173 0.000 1.881 28 F HA 0.399 4.926 4.527 0.000 0.000 0.233 28 F C 1.603 177.396 175.800 -0.011 0.000 1.186 28 F CA -0.331 57.438 58.000 -0.384 0.000 1.298 28 F CB -0.531 37.826 39.000 -1.071 0.000 1.756 28 F HN 0.164 nan 8.300 nan 0.000 0.431 29 G N -0.076 109.126 108.800 0.670 0.000 2.537 29 G HA2 0.384 4.344 3.960 -0.000 0.000 0.297 29 G HA3 0.384 4.344 3.960 -0.000 0.000 0.297 29 G C 0.497 175.562 174.900 0.275 0.000 1.310 29 G CA 0.191 45.705 45.100 0.691 0.000 1.027 29 G HN 0.240 nan 8.290 nan 0.000 0.505 30 S N -1.730 114.057 115.700 0.145 0.000 2.556 30 S HA 0.362 4.832 4.470 -0.000 0.000 0.216 30 S C -0.100 174.167 174.600 -0.554 0.000 0.970 30 S CA -0.195 57.889 58.200 -0.192 0.000 0.912 30 S CB -0.105 62.938 63.200 -0.261 0.000 0.790 30 S HN 0.266 nan 8.310 nan 0.000 0.504 31 F N 0.741 120.762 119.950 0.119 0.000 2.557 31 F HA 0.717 5.244 4.527 0.000 0.000 0.316 31 F C 0.531 176.458 175.800 0.210 0.000 1.141 31 F CA -0.679 57.357 58.000 0.060 0.000 0.922 31 F CB 2.089 41.110 39.000 0.034 0.000 1.194 31 F HN 0.181 nan 8.300 nan 0.000 0.443 32 G N 2.178 111.177 108.800 0.332 0.000 2.798 32 G HA2 0.690 4.650 3.960 -0.000 0.000 0.286 32 G HA3 0.690 4.650 3.960 -0.000 0.000 0.286 32 G C -2.314 172.838 174.900 0.420 0.000 1.389 32 G CA -0.842 44.515 45.100 0.428 0.000 0.894 32 G HN 0.613 nan 8.290 nan 0.000 0.488 33 L N 0.764 122.148 121.223 0.269 0.000 2.342 33 L HA 0.526 4.866 4.340 -0.000 0.000 0.276 33 L C -0.330 176.609 176.870 0.114 0.000 0.997 33 L CA -0.916 54.028 54.840 0.174 0.000 0.838 33 L CB 1.572 43.557 42.059 -0.124 0.000 1.224 33 L HN 0.361 nan 8.230 nan 0.000 0.416 34 K N 2.321 122.793 120.400 0.120 0.000 2.258 34 K HA 0.406 4.726 4.320 -0.000 0.000 0.264 34 K C 0.630 177.273 176.600 0.071 0.000 1.007 34 K CA 0.770 57.106 56.287 0.081 0.000 0.941 34 K CB 1.617 34.163 32.500 0.076 0.000 0.966 34 K HN 0.650 nan 8.250 nan 0.000 0.480 35 A N 1.820 124.670 122.820 0.051 0.000 1.822 35 A HA 0.013 4.333 4.320 -0.000 0.000 0.214 35 A C -0.192 177.422 177.584 0.049 0.000 1.245 35 A CA 1.375 53.438 52.037 0.044 0.000 0.608 35 A CB -0.624 18.394 19.000 0.031 0.000 0.896 35 A HN 0.772 nan 8.150 nan 0.000 0.457 36 V N -1.002 118.939 119.914 0.044 0.000 5.999 36 V HA 0.203 4.323 4.120 -0.000 0.000 0.275 36 V C 0.314 176.432 176.094 0.039 0.000 0.606 36 V CA 0.871 63.197 62.300 0.043 0.000 0.836 36 V CB -2.487 29.369 31.823 0.054 0.000 0.869 36 V HN 2.406 nan 8.190 nan 0.000 0.497 37 G N 2.773 111.593 108.800 0.033 0.000 2.402 37 G HA2 0.296 4.256 3.960 -0.000 0.000 0.666 37 G HA3 0.296 4.256 3.960 -0.000 0.000 0.666 37 G C -0.960 173.956 174.900 0.028 0.000 1.402 37 G CA -0.592 44.525 45.100 0.030 0.000 0.920 37 G HN 0.758 nan 8.290 nan 0.000 0.651 38 R N -0.022 120.493 120.500 0.025 0.000 2.720 38 R HA 0.889 5.229 4.340 -0.000 0.000 0.272 38 R C 0.432 176.747 176.300 0.026 0.000 0.991 38 R CA -0.240 55.875 56.100 0.024 0.000 1.010 38 R CB 1.905 32.218 30.300 0.021 0.000 1.141 38 R HN 2.116 nan 8.270 nan 0.000 0.494 39 G N 0.766 109.583 108.800 0.028 0.000 2.368 39 G HA2 0.070 4.030 3.960 -0.000 0.000 0.302 39 G HA3 0.070 4.030 3.960 -0.000 0.000 0.302 39 G C -1.714 173.208 174.900 0.038 0.000 1.329 39 G CA -1.217 43.902 45.100 0.032 0.000 0.935 39 G HN 0.649 nan 8.290 nan 0.000 0.590 40 R N -0.655 119.873 120.500 0.046 0.000 2.445 40 R HA 0.780 5.120 4.340 -0.000 0.000 0.308 40 R C -1.221 175.118 176.300 0.064 0.000 0.961 40 R CA -0.890 55.245 56.100 0.058 0.000 0.862 40 R CB 1.810 32.154 30.300 0.073 0.000 1.144 40 R HN 0.264 nan 8.270 nan 0.000 0.447 41 L N 2.466 123.725 121.223 0.061 0.000 2.272 41 L HA 0.280 4.620 4.340 -0.000 0.000 0.289 41 L C 0.128 177.045 176.870 0.079 0.000 1.032 41 L CA 0.054 54.928 54.840 0.058 0.000 0.810 41 L CB 1.899 43.981 42.059 0.038 0.000 1.205 41 L HN 0.729 nan 8.230 nan 0.000 0.422 42 T N 2.511 117.114 114.554 0.081 0.000 2.919 42 T HA 0.160 4.510 4.350 -0.000 0.000 0.302 42 T C 1.508 176.255 174.700 0.078 0.000 1.031 42 T CA 0.337 62.501 62.100 0.106 0.000 1.127 42 T CB 1.317 70.195 68.868 0.017 0.000 0.952 42 T HN 0.766 nan 8.240 nan 0.000 0.540 43 A N 4.214 127.104 122.820 0.117 0.000 1.940 43 A HA -0.238 4.082 4.320 -0.000 0.000 0.221 43 A C 2.333 179.939 177.584 0.038 0.000 1.190 43 A CA 1.717 53.792 52.037 0.063 0.000 0.647 43 A CB -0.397 18.682 19.000 0.131 0.000 0.821 43 A HN 0.865 nan 8.150 nan 0.000 0.457 44 R N -1.155 119.367 120.500 0.037 0.000 2.062 44 R HA -0.071 4.269 4.340 -0.000 0.000 0.226 44 R C 2.505 178.813 176.300 0.014 0.000 1.125 44 R CA 1.271 57.380 56.100 0.014 0.000 0.966 44 R CB -0.450 29.843 30.300 -0.012 0.000 0.861 44 R HN 0.701 nan 8.270 nan 0.000 0.433 45 Q N 1.044 120.851 119.800 0.013 0.000 2.062 45 Q HA -0.205 4.135 4.340 -0.000 0.000 0.209 45 Q C 2.353 178.383 176.000 0.051 0.000 0.996 45 Q CA 2.226 58.041 55.803 0.021 0.000 0.859 45 Q CB -0.478 28.274 28.738 0.024 0.000 0.920 45 Q HN 0.502 nan 8.270 nan 0.000 0.415 46 I N -1.697 118.918 120.570 0.074 0.000 2.286 46 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 46 I C 2.199 178.409 176.117 0.155 0.000 1.115 46 I CA 1.352 62.742 61.300 0.150 0.000 1.392 46 I CB -0.462 37.588 38.000 0.084 0.000 1.065 46 I HN 0.118 nan 8.210 nan 0.000 0.418 47 E N 1.792 122.037 120.200 0.076 0.000 2.047 47 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 47 E C 2.386 179.005 176.600 0.033 0.000 0.987 47 E CA 1.566 58.001 56.400 0.058 0.000 0.799 47 E CB -0.048 29.670 29.700 0.031 0.000 0.752 47 E HN 0.599 nan 8.360 nan 0.000 0.449 48 A N 1.200 124.030 122.820 0.016 0.000 1.902 48 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 48 A C 2.357 179.921 177.584 -0.034 0.000 1.181 48 A CA 2.015 54.047 52.037 -0.007 0.000 0.623 48 A CB -0.561 18.433 19.000 -0.009 0.000 0.818 48 A HN 0.290 nan 8.150 nan 0.000 0.443 49 A N -0.904 121.894 122.820 -0.038 0.000 2.067 49 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 49 A C 2.207 179.623 177.584 -0.280 0.000 1.158 49 A CA 1.416 53.375 52.037 -0.129 0.000 0.661 49 A CB -0.422 18.522 19.000 -0.093 0.000 0.801 49 A HN 0.523 nan 8.150 nan 0.000 0.452 50 R N -0.506 119.895 120.500 -0.164 0.000 2.080 50 R HA -0.020 4.320 4.340 -0.000 0.000 0.222 50 R C 2.395 178.642 176.300 -0.088 0.000 1.107 50 R CA 1.096 57.101 56.100 -0.158 0.000 0.980 50 R CB -0.276 30.065 30.300 0.068 0.000 0.879 50 R HN 0.544 nan 8.270 nan 0.000 0.439 51 R N 0.249 120.722 120.500 -0.045 0.000 2.080 51 R HA -0.113 4.227 4.340 -0.000 0.000 0.236 51 R C 2.042 178.319 176.300 -0.038 0.000 1.137 51 R CA 1.868 57.952 56.100 -0.028 0.000 0.943 51 R CB -0.368 29.923 30.300 -0.016 0.000 0.846 51 R HN 0.261 nan 8.270 nan 0.000 0.431 52 A N 0.838 123.627 122.820 -0.051 0.000 2.015 52 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 52 A C 2.151 179.707 177.584 -0.047 0.000 1.163 52 A CA 1.465 53.475 52.037 -0.045 0.000 0.646 52 A CB -0.536 18.435 19.000 -0.048 0.000 0.806 52 A HN 0.591 nan 8.150 nan 0.000 0.448 53 M N -0.780 118.776 119.600 -0.072 0.000 2.156 53 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 53 M C 1.881 178.178 176.300 -0.005 0.000 1.067 53 M CA 2.192 57.467 55.300 -0.042 0.000 1.131 53 M CB -0.339 32.186 32.600 -0.125 0.000 1.368 53 M HN 0.322 nan 8.290 nan 0.000 0.416 54 T N 0.324 114.867 114.554 -0.018 0.000 2.867 54 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 54 T C 1.713 176.403 174.700 -0.017 0.000 1.057 54 T CA 1.349 63.442 62.100 -0.011 0.000 1.136 54 T CB -0.322 68.539 68.868 -0.012 0.000 0.874 54 T HN 0.338 nan 8.240 nan 0.000 0.466 55 R N 1.638 122.127 120.500 -0.019 0.000 2.103 55 R HA -0.037 4.303 4.340 -0.000 0.000 0.242 55 R C 2.390 178.676 176.300 -0.023 0.000 1.142 55 R CA 1.790 57.878 56.100 -0.020 0.000 0.960 55 R CB -0.950 29.338 30.300 -0.021 0.000 0.858 55 R HN 0.398 nan 8.270 nan 0.000 0.439 56 A N -0.263 122.542 122.820 -0.025 0.000 1.841 56 A HA -0.126 4.194 4.320 -0.000 0.000 0.214 56 A C 2.255 179.815 177.584 -0.039 0.000 1.195 56 A CA 1.995 54.013 52.037 -0.033 0.000 0.611 56 A CB -1.131 17.848 19.000 -0.035 0.000 0.835 56 A HN 0.275 nan 8.150 nan 0.000 0.443 57 V N -2.984 116.906 119.914 -0.040 0.000 2.568 57 V HA -0.096 4.024 4.120 -0.000 0.000 0.253 57 V C 1.060 177.131 176.094 -0.038 0.000 1.072 57 V CA 1.707 63.979 62.300 -0.048 0.000 1.084 57 V CB -1.429 30.366 31.823 -0.048 0.000 0.676 57 V HN 0.663 nan 8.190 nan 0.000 0.469 58 K N -0.829 119.553 120.400 -0.030 0.000 1.968 58 K HA -0.278 4.042 4.320 -0.000 0.000 0.393 58 K C 0.667 177.253 176.600 -0.025 0.000 1.775 58 K CA 1.416 57.688 56.287 -0.025 0.000 0.654 58 K CB -0.959 31.526 32.500 -0.024 0.000 1.066 58 K HN 0.411 nan 8.250 nan 0.000 0.701 59 R N 2.460 122.947 120.500 -0.022 0.000 4.154 59 R HA 0.030 4.370 4.340 -0.000 0.000 0.186 59 R C -0.672 175.613 176.300 -0.025 0.000 1.750 59 R CA 0.496 56.583 56.100 -0.022 0.000 1.431 59 R CB -0.265 30.025 30.300 -0.016 0.000 1.383 59 R HN 0.212 nan 8.270 nan 0.000 0.788 60 Q N -0.162 119.619 119.800 -0.032 0.000 2.359 60 Q HA 0.428 4.768 4.340 -0.000 0.000 0.274 60 Q C -0.090 175.882 176.000 -0.047 0.000 1.074 60 Q CA -0.387 55.395 55.803 -0.036 0.000 0.810 60 Q CB 2.407 31.122 28.738 -0.038 0.000 1.342 60 Q HN 0.580 nan 8.270 nan 0.000 0.427 61 G N 1.905 110.677 108.800 -0.047 0.000 2.645 61 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.246 61 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.246 61 G C -0.871 173.958 174.900 -0.117 0.000 1.322 61 G CA -0.055 45.006 45.100 -0.065 0.000 0.898 61 G HN 0.503 nan 8.290 nan 0.000 0.573 62 K N -1.026 119.259 120.400 -0.192 0.000 2.318 62 K HA 0.824 5.144 4.320 -0.000 0.000 0.249 62 K C -1.089 175.241 176.600 -0.450 0.000 0.942 62 K CA -0.787 55.260 56.287 -0.401 0.000 0.808 62 K CB 1.447 33.565 32.500 -0.637 0.000 1.189 62 K HN 0.627 nan 8.250 nan 0.000 0.428 63 I N 3.151 123.398 120.570 -0.539 0.000 2.534 63 I HA 0.460 4.630 4.170 -0.000 0.000 0.288 63 I C -1.200 174.701 176.117 -0.360 0.000 1.077 63 I CA -0.299 60.825 61.300 -0.293 0.000 1.051 63 I CB 1.228 39.192 38.000 -0.061 0.000 1.234 63 I HN 0.483 nan 8.210 nan 0.000 0.425 64 W N 6.305 127.665 121.300 0.099 0.000 2.850 64 W HA 0.715 5.375 4.660 0.000 0.000 0.349 64 W C -0.766 175.737 176.519 -0.027 0.000 1.133 64 W CA -0.832 56.502 57.345 -0.018 0.000 1.117 64 W CB 1.579 30.952 29.460 -0.145 0.000 1.442 64 W HN 0.105 nan 8.180 nan 0.000 0.575 65 I N 1.768 122.415 120.570 0.127 0.000 2.560 65 I HA 0.231 4.401 4.170 -0.000 0.000 0.283 65 I C 1.006 177.053 176.117 -0.116 0.000 1.115 65 I CA -0.568 60.679 61.300 -0.087 0.000 1.066 65 I CB 2.135 40.098 38.000 -0.061 0.000 1.221 65 I HN 0.343 nan 8.210 nan 0.000 0.450 66 R N 2.653 123.063 120.500 -0.151 0.000 2.153 66 R HA 0.052 4.392 4.340 -0.000 0.000 0.218 66 R C 0.571 176.836 176.300 -0.057 0.000 1.072 66 R CA 0.765 56.802 56.100 -0.104 0.000 0.990 66 R CB 0.268 30.529 30.300 -0.064 0.000 0.889 66 R HN 0.544 nan 8.270 nan 0.000 0.452 67 V N -0.868 118.988 119.914 -0.097 0.000 2.461 67 V HA 0.339 4.459 4.120 -0.000 0.000 0.275 67 V C -0.568 175.543 176.094 0.029 0.000 1.047 67 V CA -0.599 61.677 62.300 -0.040 0.000 0.955 67 V CB 0.784 32.554 31.823 -0.088 0.000 0.988 67 V HN -0.055 nan 8.190 nan 0.000 0.471 68 F N 7.199 127.110 119.950 -0.065 0.000 2.460 68 F HA 0.624 5.151 4.527 -0.000 0.000 0.341 68 F C -1.479 174.304 175.800 -0.028 0.000 1.130 68 F CA -1.998 55.969 58.000 -0.055 0.000 0.962 68 F CB 2.245 41.205 39.000 -0.066 0.000 1.171 68 F HN 0.436 nan 8.300 nan 0.000 0.436 69 P HA -0.339 nan 4.420 nan 0.000 0.217 69 P C 0.657 177.959 177.300 0.004 0.000 0.937 69 P CA 2.836 65.800 63.100 -0.228 0.000 1.028 69 P CB 0.091 31.535 31.700 -0.428 0.000 0.735 70 D N -3.226 117.197 120.400 0.038 0.000 4.295 70 D HA -0.228 4.412 4.640 -0.000 0.000 0.191 70 D C 0.208 176.655 176.300 0.246 0.000 1.005 70 D CA 2.078 56.194 54.000 0.194 0.000 2.235 70 D CB -1.645 39.286 40.800 0.219 0.000 1.149 70 D HN 0.279 nan 8.370 nan 0.000 0.414 71 K N 1.340 121.883 120.400 0.237 0.000 2.412 71 K HA 0.229 4.549 4.320 -0.000 0.000 0.281 71 K C -2.038 174.767 176.600 0.342 0.000 1.027 71 K CA -0.664 55.769 56.287 0.244 0.000 0.989 71 K CB 1.233 33.806 32.500 0.123 0.000 0.935 71 K HN -0.002 nan 8.250 nan 0.000 0.475 72 P HA -0.091 nan 4.420 nan 0.000 0.204 72 P C -0.569 176.497 177.300 -0.390 0.000 1.012 72 P CA 0.156 63.135 63.100 -0.202 0.000 0.835 72 P CB 0.119 31.712 31.700 -0.178 0.000 0.603 73 I N -2.734 117.621 120.570 -0.358 0.000 6.818 73 I HA -0.095 4.075 4.170 -0.000 0.000 0.291 73 I C -0.499 175.344 176.117 -0.457 0.000 1.831 73 I CA 0.137 61.182 61.300 -0.424 0.000 2.037 73 I CB -1.831 35.776 38.000 -0.655 0.000 3.549 73 I HN 0.322 nan 8.210 nan 0.000 0.169 74 T N 3.696 118.085 114.554 -0.273 0.000 2.908 74 T HA 0.891 5.241 4.350 -0.000 0.000 0.290 74 T C -0.525 174.110 174.700 -0.108 0.000 1.034 74 T CA -0.802 61.182 62.100 -0.194 0.000 1.010 74 T CB 3.176 71.964 68.868 -0.134 0.000 1.068 74 T HN 0.484 nan 8.240 nan 0.000 0.481 75 E N 0.914 121.075 120.200 -0.065 0.000 2.260 75 E HA 0.296 4.646 4.350 -0.000 0.000 0.266 75 E C -1.068 175.525 176.600 -0.012 0.000 0.887 75 E CA -0.813 55.580 56.400 -0.013 0.000 0.777 75 E CB 2.470 32.193 29.700 0.037 0.000 1.205 75 E HN 0.572 nan 8.360 nan 0.000 0.414 76 K N 3.574 123.969 120.400 -0.008 0.000 2.368 76 K HA 0.155 4.475 4.320 -0.000 0.000 0.282 76 K C -1.910 174.690 176.600 -0.000 0.000 1.035 76 K CA -1.273 55.011 56.287 -0.006 0.000 0.973 76 K CB 0.467 32.964 32.500 -0.005 0.000 0.957 76 K HN 0.205 nan 8.250 nan 0.000 0.474 77 P HA -0.163 nan 4.420 nan 0.000 0.327 77 P C 0.533 177.834 177.300 0.002 0.000 1.414 77 P CA -0.350 62.750 63.100 0.001 0.000 0.823 77 P CB 0.315 32.015 31.700 -0.000 0.000 1.899 78 L N -1.156 120.068 121.223 0.001 0.000 2.378 78 L HA 0.240 4.580 4.340 -0.000 0.000 0.195 78 L C 1.343 178.213 176.870 0.000 0.000 1.287 78 L CA 0.946 55.786 54.840 0.001 0.000 1.364 78 L CB -1.206 40.853 42.059 0.001 0.000 1.310 78 L HN 0.172 nan 8.230 nan 0.000 0.732 79 A N 0.713 123.533 122.820 0.000 0.000 2.478 79 A HA 0.260 4.580 4.320 -0.000 0.000 0.239 79 A C -0.021 177.563 177.584 -0.000 0.000 1.480 79 A CA 0.148 52.185 52.037 -0.000 0.000 1.308 79 A CB -1.130 17.870 19.000 -0.000 0.000 0.899 79 A HN 0.204 nan 8.150 nan 0.000 0.600 80 V N -0.124 119.790 119.914 -0.000 0.000 2.581 80 V HA 0.507 4.627 4.120 -0.000 0.000 0.303 80 V C 0.242 176.336 176.094 -0.001 0.000 1.041 80 V CA -1.113 61.187 62.300 -0.001 0.000 0.907 80 V CB 1.456 33.278 31.823 -0.001 0.000 0.994 80 V HN 0.738 nan 8.190 nan 0.000 0.442 81 R N 4.937 125.437 120.500 -0.001 0.000 2.738 81 R HA 0.356 4.696 4.340 -0.000 0.000 0.268 81 R C 0.372 176.672 176.300 -0.001 0.000 1.062 81 R CA -0.401 55.699 56.100 -0.000 0.000 1.158 81 R CB 0.301 30.601 30.300 -0.000 0.000 1.046 81 R HN 0.636 nan 8.270 nan 0.000 0.493 82 M N 0.456 120.056 119.600 -0.001 0.000 2.036 82 M HA 0.109 4.589 4.480 -0.000 0.000 0.276 82 M C 1.010 177.310 176.300 -0.001 0.000 1.262 82 M CA 0.221 55.521 55.300 -0.001 0.000 1.097 82 M CB -0.032 32.567 32.600 -0.001 0.000 1.386 82 M HN 0.879 nan 8.290 nan 0.000 0.482 83 G N 2.088 110.887 108.800 -0.001 0.000 2.293 83 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.271 83 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.271 83 G C 0.534 175.435 174.900 0.001 0.000 0.857 83 G CA 0.433 45.533 45.100 0.000 0.000 1.221 83 G HN 0.566 nan 8.290 nan 0.000 0.445 84 K N 0.120 120.520 120.400 0.001 0.000 2.536 84 K HA 0.434 4.754 4.320 -0.000 0.000 0.203 84 K C 0.917 177.518 176.600 0.002 0.000 1.063 84 K CA 0.456 56.743 56.287 0.001 0.000 1.063 84 K CB 0.686 33.186 32.500 0.000 0.000 0.843 84 K HN 1.675 nan 8.250 nan 0.000 0.521 85 G N 1.448 110.249 108.800 0.003 0.000 2.465 85 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.681 85 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.681 85 G C -1.333 173.568 174.900 0.001 0.000 1.340 85 G CA -1.025 44.077 45.100 0.003 0.000 0.884 85 G HN 0.058 nan 8.290 nan 0.000 0.650 86 K N 1.149 121.550 120.400 0.001 0.000 2.315 86 K HA 0.490 4.810 4.320 -0.000 0.000 0.291 86 K C 1.220 177.810 176.600 -0.016 0.000 1.074 86 K CA 0.233 56.518 56.287 -0.004 0.000 0.936 86 K CB -0.061 32.440 32.500 0.001 0.000 1.049 86 K HN 1.293 nan 8.250 nan 0.000 0.471 87 G N 4.141 112.930 108.800 -0.019 0.000 2.238 87 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.234 87 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.234 87 G C -0.023 174.850 174.900 -0.044 0.000 1.181 87 G CA -0.297 44.787 45.100 -0.026 0.000 0.871 87 G HN 0.946 nan 8.290 nan 0.000 0.490 88 N N 0.083 118.756 118.700 -0.045 0.000 2.297 88 N HA 0.220 4.960 4.740 -0.000 0.000 0.232 88 N C 0.457 175.902 175.510 -0.108 0.000 1.311 88 N CA -0.022 52.988 53.050 -0.066 0.000 0.897 88 N CB 0.390 38.848 38.487 -0.048 0.000 1.137 88 N HN 0.657 nan 8.380 nan 0.000 0.449 89 V N -3.285 116.531 119.914 -0.163 0.000 2.924 89 V HA 0.231 4.351 4.120 -0.000 0.000 0.305 89 V C 0.555 176.511 176.094 -0.231 0.000 1.073 89 V CA -0.077 62.055 62.300 -0.280 0.000 1.098 89 V CB 0.492 32.041 31.823 -0.456 0.000 1.000 89 V HN 0.901 nan 8.190 nan 0.000 0.484 90 E N 1.384 121.429 120.200 -0.259 0.000 2.633 90 E HA 0.245 4.595 4.350 -0.000 0.000 0.214 90 E C -1.038 175.582 176.600 0.034 0.000 0.898 90 E CA 0.121 56.476 56.400 -0.075 0.000 1.422 90 E CB 1.459 31.186 29.700 0.045 0.000 1.398 90 E HN 0.939 nan 8.360 nan 0.000 0.752 91 Y N -2.437 117.698 120.300 -0.275 0.000 2.583 91 Y HA 0.444 4.994 4.550 -0.000 0.000 0.330 91 Y C -1.906 173.826 175.900 -0.279 0.000 1.185 91 Y CA -1.951 56.019 58.100 -0.216 0.000 1.107 91 Y CB -0.106 38.312 38.460 -0.069 0.000 1.344 91 Y HN -0.189 nan 8.280 nan 0.000 0.463 92 W N 2.555 123.878 121.300 0.037 0.000 2.332 92 W HA 0.780 5.440 4.660 -0.000 0.000 0.351 92 W C -0.652 175.893 176.519 0.043 0.000 1.195 92 W CA -0.948 56.372 57.345 -0.042 0.000 1.334 92 W CB 1.591 31.025 29.460 -0.043 0.000 1.206 92 W HN 0.581 nan 8.180 nan 0.000 0.637 93 V N 0.798 120.859 119.914 0.244 0.000 3.098 93 V HA 0.761 4.881 4.120 -0.000 0.000 0.294 93 V C -1.564 174.594 176.094 0.108 0.000 1.351 93 V CA -1.103 61.297 62.300 0.166 0.000 0.999 93 V CB 1.720 33.648 31.823 0.175 0.000 1.104 93 V HN 0.801 nan 8.190 nan 0.000 0.438 94 A N 5.843 128.704 122.820 0.069 0.000 2.258 94 A HA 0.778 5.098 4.320 -0.000 0.000 0.316 94 A C -0.844 176.769 177.584 0.049 0.000 1.279 94 A CA -0.520 51.548 52.037 0.052 0.000 0.876 94 A CB 0.834 19.845 19.000 0.019 0.000 1.170 94 A HN 0.969 nan 8.150 nan 0.000 0.520 95 L N 3.896 125.151 121.223 0.052 0.000 2.617 95 L HA 0.140 4.480 4.340 -0.000 0.000 0.282 95 L C 0.398 177.288 176.870 0.033 0.000 1.174 95 L CA 0.689 55.554 54.840 0.042 0.000 1.016 95 L CB -0.811 41.273 42.059 0.041 0.000 1.337 95 L HN 0.636 nan 8.230 nan 0.000 0.460 96 I N 2.292 122.880 120.570 0.029 0.000 2.392 96 I HA 0.549 4.719 4.170 -0.000 0.000 0.295 96 I C -0.300 175.830 176.117 0.022 0.000 0.985 96 I CA -0.464 60.849 61.300 0.021 0.000 1.221 96 I CB 1.162 39.169 38.000 0.013 0.000 1.366 96 I HN 0.570 nan 8.210 nan 0.000 0.467 97 Q N 5.329 125.141 119.800 0.020 0.000 2.433 97 Q HA 0.634 4.974 4.340 -0.000 0.000 0.279 97 Q C -2.963 173.049 176.000 0.021 0.000 1.105 97 Q CA -2.543 53.273 55.803 0.020 0.000 0.815 97 Q CB 0.857 29.606 28.738 0.019 0.000 1.403 97 Q HN 0.418 nan 8.270 nan 0.000 0.435 98 P HA 0.024 nan 4.420 nan 0.000 0.259 98 P C 0.601 177.915 177.300 0.023 0.000 1.163 98 P CA 2.188 65.302 63.100 0.024 0.000 0.760 98 P CB 0.003 31.717 31.700 0.023 0.000 0.762 99 G N 2.939 111.755 108.800 0.026 0.000 2.659 99 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.202 99 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.202 99 G C -0.075 174.839 174.900 0.023 0.000 1.186 99 G CA -0.570 44.544 45.100 0.024 0.000 0.783 99 G HN 0.469 nan 8.290 nan 0.000 0.521 100 K N 2.142 122.553 120.400 0.019 0.000 2.321 100 K HA 0.197 4.517 4.320 -0.000 0.000 0.266 100 K C 0.795 177.401 176.600 0.010 0.000 1.215 100 K CA 0.446 56.739 56.287 0.012 0.000 1.225 100 K CB 0.301 32.803 32.500 0.004 0.000 0.827 100 K HN 0.802 nan 8.250 nan 0.000 0.478 101 V N 5.833 125.758 119.914 0.019 0.000 2.617 101 V HA -0.120 4.000 4.120 -0.000 0.000 0.304 101 V C 1.213 177.290 176.094 -0.029 0.000 1.040 101 V CA 0.062 62.377 62.300 0.026 0.000 1.149 101 V CB 0.205 32.063 31.823 0.058 0.000 0.914 101 V HN 0.506 nan 8.190 nan 0.000 0.487 102 L N 6.586 127.774 121.223 -0.058 0.000 2.187 102 L HA 0.300 4.640 4.340 -0.000 0.000 0.197 102 L C 0.582 177.160 176.870 -0.488 0.000 1.090 102 L CA 1.334 56.013 54.840 -0.268 0.000 0.781 102 L CB -1.359 40.593 42.059 -0.178 0.000 0.956 102 L HN 0.695 nan 8.230 nan 0.000 0.463 103 Y N -0.830 119.431 120.300 -0.066 0.000 2.730 103 Y HA 0.617 5.167 4.550 -0.000 0.000 0.325 103 Y C 0.047 176.036 175.900 0.149 0.000 1.132 103 Y CA -1.081 57.003 58.100 -0.027 0.000 1.206 103 Y CB 1.116 39.444 38.460 -0.220 0.000 1.390 103 Y HN -0.025 nan 8.280 nan 0.000 0.555 104 E N 0.625 121.121 120.200 0.492 0.000 2.363 104 E HA 0.410 4.760 4.350 -0.000 0.000 0.281 104 E C -1.638 175.249 176.600 0.479 0.000 0.953 104 E CA -0.798 55.939 56.400 0.562 0.000 0.778 104 E CB 3.011 33.070 29.700 0.598 0.000 1.220 104 E HN 0.502 nan 8.360 nan 0.000 0.431 105 M N 1.254 121.123 119.600 0.447 0.000 2.777 105 M HA 0.356 4.836 4.480 -0.000 0.000 0.307 105 M C -0.634 175.792 176.300 0.209 0.000 1.228 105 M CA 0.208 55.643 55.300 0.225 0.000 0.871 105 M CB 1.617 34.267 32.600 0.085 0.000 1.721 105 M HN 0.546 nan 8.290 nan 0.000 0.487 106 D N -0.683 119.779 120.400 0.103 0.000 1.791 106 D HA 0.176 4.816 4.640 -0.000 0.000 0.548 106 D C 0.829 177.185 176.300 0.094 0.000 0.912 106 D CA 0.662 54.742 54.000 0.134 0.000 1.042 106 D CB 0.047 40.875 40.800 0.047 0.000 1.657 106 D HN 0.711 nan 8.370 nan 0.000 0.524 107 G N 1.004 109.815 108.800 0.017 0.000 3.424 107 G HA2 0.440 4.400 3.960 -0.000 0.000 0.263 107 G HA3 0.440 4.400 3.960 -0.000 0.000 0.263 107 G C -0.190 174.709 174.900 -0.001 0.000 1.310 107 G CA 0.457 45.562 45.100 0.007 0.000 1.089 107 G HN 0.334 nan 8.290 nan 0.000 0.534 108 V N -0.841 119.078 119.914 0.009 0.000 2.963 108 V HA 0.376 4.496 4.120 -0.000 0.000 0.272 108 V C -2.668 173.381 176.094 -0.075 0.000 1.559 108 V CA -1.458 60.821 62.300 -0.034 0.000 0.959 108 V CB 2.361 34.136 31.823 -0.081 0.000 1.202 108 V HN 0.115 nan 8.190 nan 0.000 0.447 109 P HA 0.244 nan 4.420 nan 0.000 0.272 109 P C -0.633 176.459 177.300 -0.346 0.000 1.254 109 P CA -0.193 62.870 63.100 -0.062 0.000 0.795 109 P CB 0.240 31.953 31.700 0.021 0.000 1.022 110 E N 0.443 120.414 120.200 -0.382 0.000 1.855 110 E HA -0.048 4.302 4.350 -0.000 0.000 0.259 110 E C 0.151 176.605 176.600 -0.243 0.000 1.229 110 E CA 0.148 56.289 56.400 -0.431 0.000 1.042 110 E CB -0.183 29.507 29.700 -0.017 0.000 1.079 110 E HN 0.373 nan 8.360 nan 0.000 0.434 111 E N 2.527 122.548 120.200 -0.299 0.000 2.876 111 E HA -0.067 4.283 4.350 -0.000 0.000 0.286 111 E C 0.865 177.319 176.600 -0.243 0.000 1.128 111 E CA -0.358 55.907 56.400 -0.225 0.000 2.071 111 E CB -0.707 28.909 29.700 -0.141 0.000 2.256 111 E HN 0.322 nan 8.360 nan 0.000 1.056 112 L N 1.078 122.175 121.223 -0.210 0.000 2.456 112 L HA 0.208 4.548 4.340 -0.000 0.000 0.224 112 L C 1.602 178.309 176.870 -0.271 0.000 1.148 112 L CA 1.881 56.605 54.840 -0.194 0.000 0.825 112 L CB -0.826 41.148 42.059 -0.143 0.000 0.937 112 L HN 0.421 nan 8.230 nan 0.000 0.450 113 A N 0.238 122.829 122.820 -0.381 0.000 1.844 113 A HA -0.159 4.161 4.320 -0.000 0.000 0.212 113 A C 2.387 179.577 177.584 -0.656 0.000 1.221 113 A CA 0.883 52.597 52.037 -0.539 0.000 0.607 113 A CB -0.577 17.988 19.000 -0.725 0.000 0.878 113 A HN 0.378 nan 8.150 nan 0.000 0.451 114 R N -0.483 119.593 120.500 -0.706 0.000 2.152 114 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 114 R C 1.814 177.793 176.300 -0.535 0.000 1.117 114 R CA 1.512 56.977 56.100 -1.058 0.000 0.981 114 R CB -0.106 29.366 30.300 -1.380 0.000 0.870 114 R HN 0.542 nan 8.270 nan 0.000 0.451 115 E N -0.120 119.860 120.200 -0.367 0.000 2.299 115 E HA -0.043 4.307 4.350 -0.000 0.000 0.193 115 E C 1.398 177.922 176.600 -0.128 0.000 0.998 115 E CA 0.759 57.033 56.400 -0.209 0.000 0.851 115 E CB 0.282 29.879 29.700 -0.172 0.000 0.795 115 E HN 0.463 nan 8.360 nan 0.000 0.492 116 A N 0.071 122.798 122.820 -0.156 0.000 2.067 116 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 116 A C 1.281 178.991 177.584 0.209 0.000 1.156 116 A CA 0.438 52.457 52.037 -0.030 0.000 0.683 116 A CB -0.276 18.672 19.000 -0.086 0.000 0.808 116 A HN 0.124 nan 8.150 nan 0.000 0.455 117 F N -0.457 119.445 119.950 -0.079 0.000 2.692 117 F HA 0.269 4.796 4.527 -0.000 0.000 0.303 117 F C 1.838 177.607 175.800 -0.052 0.000 1.114 117 F CA -0.030 57.949 58.000 -0.035 0.000 1.361 117 F CB 0.159 39.209 39.000 0.082 0.000 1.063 117 F HN 0.165 nan 8.300 nan 0.000 0.550 118 K N 0.081 120.541 120.400 0.100 0.000 2.262 118 K HA 0.162 4.482 4.320 -0.000 0.000 0.200 118 K C 1.766 178.371 176.600 0.009 0.000 1.058 118 K CA 0.292 56.594 56.287 0.026 0.000 0.974 118 K CB -0.093 32.391 32.500 -0.026 0.000 0.910 118 K HN 0.294 nan 8.250 nan 0.000 0.484 119 L N 0.762 121.987 121.223 0.003 0.000 2.610 119 L HA 0.041 4.381 4.340 -0.000 0.000 0.232 119 L C 1.461 178.316 176.870 -0.024 0.000 1.149 119 L CA 0.392 55.224 54.840 -0.013 0.000 0.872 119 L CB 0.090 42.138 42.059 -0.018 0.000 0.992 119 L HN 0.117 nan 8.230 nan 0.000 0.447 120 A N -1.758 121.046 122.820 -0.026 0.000 2.066 120 A HA 0.329 4.649 4.320 -0.000 0.000 0.198 120 A C 2.202 179.730 177.584 -0.094 0.000 1.405 120 A CA 0.586 52.567 52.037 -0.093 0.000 0.973 120 A CB -0.223 18.673 19.000 -0.174 0.000 1.026 120 A HN 0.287 nan 8.150 nan 0.000 0.474 121 A N 0.510 123.305 122.820 -0.043 0.000 1.940 121 A HA 0.171 4.491 4.320 -0.000 0.000 0.219 121 A C 2.121 179.700 177.584 -0.007 0.000 1.176 121 A CA 1.834 53.862 52.037 -0.015 0.000 0.631 121 A CB -0.819 18.198 19.000 0.029 0.000 0.814 121 A HN 1.178 nan 8.150 nan 0.000 0.446 122 A N -1.169 121.645 122.820 -0.010 0.000 2.258 122 A HA 0.094 4.414 4.320 -0.000 0.000 0.206 122 A C 1.544 179.121 177.584 -0.012 0.000 1.222 122 A CA 0.828 52.860 52.037 -0.007 0.000 0.822 122 A CB -0.181 18.815 19.000 -0.008 0.000 0.804 122 A HN 0.351 nan 8.150 nan 0.000 0.483 123 K N -0.782 119.607 120.400 -0.018 0.000 2.360 123 K HA 0.318 4.638 4.320 -0.000 0.000 0.196 123 K C 0.248 176.848 176.600 -0.001 0.000 1.049 123 K CA 0.075 56.353 56.287 -0.016 0.000 1.049 123 K CB 0.128 32.611 32.500 -0.028 0.000 0.881 123 K HN 0.456 nan 8.250 nan 0.000 0.542 124 L N 2.052 123.279 121.223 0.008 0.000 2.469 124 L HA 0.214 4.554 4.340 -0.000 0.000 0.253 124 L C -1.342 175.540 176.870 0.021 0.000 1.143 124 L CA -1.338 53.517 54.840 0.026 0.000 0.804 124 L CB 0.302 42.387 42.059 0.043 0.000 1.214 124 L HN -0.105 nan 8.230 nan 0.000 0.476 125 P HA 0.276 nan 4.420 nan 0.000 0.280 125 P C -0.898 176.417 177.300 0.025 0.000 1.431 125 P CA 0.156 63.268 63.100 0.020 0.000 1.058 125 P CB 0.324 32.036 31.700 0.020 0.000 1.521 126 I N -2.622 117.966 120.570 0.030 0.000 2.571 126 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 126 I C -0.161 175.977 176.117 0.036 0.000 1.115 126 I CA -2.101 59.218 61.300 0.031 0.000 1.045 126 I CB 1.348 39.367 38.000 0.032 0.000 1.238 126 I HN -0.221 nan 8.210 nan 0.000 0.424 127 K N 3.016 123.437 120.400 0.035 0.000 2.548 127 K HA 0.258 4.578 4.320 -0.000 0.000 0.277 127 K C -0.200 176.431 176.600 0.052 0.000 1.001 127 K CA 0.358 56.669 56.287 0.041 0.000 1.102 127 K CB -0.599 31.924 32.500 0.038 0.000 0.848 127 K HN 0.863 nan 8.250 nan 0.000 0.487 128 T N -0.559 114.034 114.554 0.064 0.000 2.909 128 T HA 0.329 4.679 4.350 -0.000 0.000 0.299 128 T C -0.377 174.392 174.700 0.115 0.000 1.073 128 T CA -0.876 61.273 62.100 0.082 0.000 0.999 128 T CB 2.091 71.008 68.868 0.082 0.000 1.098 128 T HN 0.583 nan 8.240 nan 0.000 0.477 129 T N 0.755 115.391 114.554 0.136 0.000 2.922 129 T HA 0.662 5.012 4.350 -0.000 0.000 0.281 129 T C -1.410 173.466 174.700 0.294 0.000 1.005 129 T CA -0.718 61.494 62.100 0.186 0.000 0.982 129 T CB 0.762 69.717 68.868 0.145 0.000 1.158 129 T HN 0.524 nan 8.240 nan 0.000 0.566 130 F N 2.343 122.379 119.950 0.144 0.000 2.408 130 F HA 0.633 5.160 4.527 -0.000 0.000 0.344 130 F C -0.619 175.297 175.800 0.194 0.000 1.112 130 F CA -0.868 57.253 58.000 0.202 0.000 1.096 130 F CB 0.708 39.813 39.000 0.174 0.000 1.129 130 F HN 0.187 nan 8.300 nan 0.000 0.486 131 V N 5.303 124.955 119.914 -0.437 0.000 2.715 131 V HA 0.438 4.558 4.120 -0.000 0.000 0.310 131 V C 0.354 176.173 176.094 -0.458 0.000 1.054 131 V CA -0.240 61.873 62.300 -0.311 0.000 0.928 131 V CB 1.400 33.170 31.823 -0.087 0.000 1.007 131 V HN 0.935 nan 8.190 nan 0.000 0.437 132 T N 0.954 115.351 114.554 -0.262 0.000 3.241 132 T HA 0.274 4.624 4.350 -0.000 0.000 0.191 132 T C 0.970 175.463 174.700 -0.344 0.000 0.706 132 T CA 0.851 62.779 62.100 -0.287 0.000 2.251 132 T CB 0.426 69.206 68.868 -0.146 0.000 2.592 132 T HN 0.664 nan 8.240 nan 0.000 0.351 133 K N -0.684 119.555 120.400 -0.268 0.000 2.735 133 K HA 0.232 4.552 4.320 -0.000 0.000 0.197 133 K C -0.866 175.656 176.600 -0.129 0.000 1.468 133 K CA 0.517 56.666 56.287 -0.229 0.000 1.109 133 K CB 0.576 32.898 32.500 -0.297 0.000 1.732 133 K HN 0.626 nan 8.250 nan 0.000 0.541 134 T N 1.242 115.732 114.554 -0.106 0.000 0.550 134 T HA -0.094 4.256 4.350 -0.000 0.000 0.773 134 T C 0.453 175.117 174.700 -0.060 0.000 0.992 134 T CA 0.274 62.334 62.100 -0.067 0.000 4.071 134 T CB -0.491 68.344 68.868 -0.056 0.000 2.300 134 T HN 0.149 nan 8.240 nan 0.000 0.397 135 V N 4.168 124.054 119.914 -0.046 0.000 2.176 135 V HA 0.021 4.141 4.120 -0.000 0.000 0.145 135 V C 1.721 177.789 176.094 -0.043 0.000 0.783 135 V CA 1.382 63.658 62.300 -0.041 0.000 1.203 135 V CB -0.193 31.612 31.823 -0.030 0.000 0.732 135 V HN 0.924 nan 8.190 nan 0.000 0.454 136 M N 0.000 119.578 119.600 -0.036 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 -0.036 0.000 0.988 136 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411