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 2vhp_1_I DATA FIRST_RESID 3 DATA SEQUENCE NQYYGTGRRK SSAARVFIKP GNGKIVINQR SLEQYFGRET ARMVVRQPLE DATA SEQUENCE LVDMVEKLDL YITVKGGGIS GQAGAIRHGI TRALMEYDES LRSELRKAGF DATA SEQUENCE VTRDARQVER KKVGLRKARR RPQFSKR 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.322 175.510 -0.314 0.000 1.280 3 N CA 0.000 52.976 53.050 -0.123 0.000 0.885 3 N CB 0.000 38.431 38.487 -0.093 0.000 1.341 4 Q N 1.850 121.537 119.800 -0.189 0.000 2.965 4 Q HA 0.242 4.582 4.340 -0.000 0.000 0.288 4 Q C -0.775 175.259 176.000 0.057 0.000 0.974 4 Q CA -0.730 55.005 55.803 -0.112 0.000 0.849 4 Q CB 0.589 29.376 28.738 0.083 0.000 1.280 4 Q HN 0.328 nan 8.270 nan 0.000 0.441 5 Y N 0.405 120.798 120.300 0.155 0.000 2.960 5 Y HA -0.094 4.456 4.550 0.000 0.000 0.345 5 Y C 0.029 176.010 175.900 0.134 0.000 1.277 5 Y CA 0.307 58.487 58.100 0.133 0.000 1.508 5 Y CB -0.082 38.435 38.460 0.095 0.000 1.317 5 Y HN 0.403 nan 8.280 nan 0.000 0.639 6 Y N -0.706 119.652 120.300 0.097 0.000 2.655 6 Y HA 0.780 5.330 4.550 -0.000 0.000 0.336 6 Y C -0.498 175.344 175.900 -0.097 0.000 1.154 6 Y CA -1.053 56.977 58.100 -0.117 0.000 1.055 6 Y CB 2.298 40.624 38.460 -0.223 0.000 1.295 6 Y HN 0.778 nan 8.280 nan 0.000 0.465 7 G N 0.983 109.093 108.800 -1.149 0.000 2.759 7 G HA2 0.421 4.381 3.960 -0.000 0.000 0.297 7 G HA3 0.421 4.381 3.960 -0.000 0.000 0.297 7 G C -0.313 173.912 174.900 -1.124 0.000 1.434 7 G CA -0.201 44.426 45.100 -0.789 0.000 0.980 7 G HN 0.920 nan 8.290 nan 0.000 0.531 8 T N -0.208 114.058 114.554 -0.480 0.000 2.845 8 T HA 0.444 4.794 4.350 -0.000 0.000 0.224 8 T C 1.469 175.951 174.700 -0.364 0.000 1.102 8 T CA 1.175 63.116 62.100 -0.264 0.000 1.937 8 T CB -0.818 68.036 68.868 -0.023 0.000 1.225 8 T HN 2.560 nan 8.240 nan 0.000 0.383 9 G N 1.600 110.167 108.800 -0.387 0.000 3.450 9 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.668 9 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.668 9 G C -0.507 174.250 174.900 -0.239 0.000 0.941 9 G CA -0.338 44.284 45.100 -0.797 0.000 0.766 9 G HN 0.830 nan 8.290 nan 0.000 0.451 10 R N 0.451 121.031 120.500 0.133 0.000 2.922 10 R HA 0.900 5.240 4.340 -0.000 0.000 0.256 10 R C -0.260 176.184 176.300 0.239 0.000 1.138 10 R CA -1.299 54.900 56.100 0.165 0.000 0.995 10 R CB 1.822 32.186 30.300 0.107 0.000 1.226 10 R HN 0.548 nan 8.270 nan 0.000 0.481 11 R N 1.179 121.751 120.500 0.121 0.000 3.119 11 R HA 0.068 4.408 4.340 -0.000 0.000 0.294 11 R C -1.862 174.464 176.300 0.043 0.000 1.267 11 R CA -0.504 55.640 56.100 0.074 0.000 1.078 11 R CB 0.314 30.664 30.300 0.084 0.000 1.320 11 R HN 0.635 nan 8.270 nan 0.000 0.380 12 K N 3.407 123.822 120.400 0.025 0.000 4.838 12 K HA -0.259 4.061 4.320 -0.000 0.000 0.300 12 K C -0.446 176.170 176.600 0.026 0.000 0.861 12 K CA 1.429 57.727 56.287 0.018 0.000 0.929 12 K CB -1.123 31.382 32.500 0.008 0.000 1.772 12 K HN 0.892 nan 8.250 nan 0.000 0.422 13 S N -0.447 115.271 115.700 0.030 0.000 2.929 13 S HA -0.176 4.294 4.470 -0.000 0.000 0.271 13 S C -0.074 174.551 174.600 0.041 0.000 1.295 13 S CA 1.404 59.623 58.200 0.032 0.000 1.277 13 S CB -0.516 62.700 63.200 0.027 0.000 1.557 13 S HN 0.705 nan 8.310 nan 0.000 0.666 14 S N 0.342 116.071 115.700 0.048 0.000 2.651 14 S HA 0.856 5.326 4.470 -0.000 0.000 0.291 14 S C -0.241 174.391 174.600 0.054 0.000 1.141 14 S CA 0.116 58.350 58.200 0.057 0.000 1.027 14 S CB 1.801 65.041 63.200 0.067 0.000 1.043 14 S HN 1.063 nan 8.310 nan 0.000 0.530 15 A N 1.102 123.950 122.820 0.047 0.000 2.456 15 A HA 0.765 5.085 4.320 -0.000 0.000 0.288 15 A C -0.380 177.212 177.584 0.014 0.000 1.042 15 A CA -0.466 51.591 52.037 0.034 0.000 0.738 15 A CB 0.808 19.829 19.000 0.036 0.000 1.266 15 A HN 0.952 nan 8.150 nan 0.000 0.407 16 A N 1.731 124.539 122.820 -0.019 0.000 2.580 16 A HA 1.002 5.322 4.320 -0.000 0.000 0.275 16 A C 0.407 177.948 177.584 -0.073 0.000 1.321 16 A CA -0.632 51.369 52.037 -0.060 0.000 0.924 16 A CB 0.917 19.856 19.000 -0.102 0.000 1.512 16 A HN 1.216 nan 8.150 nan 0.000 0.492 17 R N -0.444 119.972 120.500 -0.139 0.000 3.025 17 R HA 0.282 4.622 4.340 -0.000 0.000 0.235 17 R C -1.764 174.356 176.300 -0.301 0.000 1.493 17 R CA -0.151 55.871 56.100 -0.130 0.000 0.923 17 R CB 0.495 30.831 30.300 0.060 0.000 1.467 17 R HN 0.925 nan 8.270 nan 0.000 0.395 18 V N 1.053 120.650 119.914 -0.529 0.000 2.385 18 V HA 0.551 4.670 4.120 -0.000 0.000 0.269 18 V C -0.407 175.476 176.094 -0.352 0.000 1.043 18 V CA -0.239 61.840 62.300 -0.368 0.000 0.906 18 V CB 0.519 32.148 31.823 -0.323 0.000 0.995 18 V HN 0.406 nan 8.190 nan 0.000 0.467 19 F N 5.636 125.592 119.950 0.010 0.000 2.293 19 F HA 0.604 5.131 4.527 0.000 0.000 0.370 19 F C 0.305 176.152 175.800 0.078 0.000 1.090 19 F CA -0.486 57.573 58.000 0.099 0.000 1.133 19 F CB 1.151 40.239 39.000 0.147 0.000 1.360 19 F HN 0.420 nan 8.300 nan 0.000 0.489 20 I N 5.030 125.728 120.570 0.213 0.000 2.359 20 I HA 0.241 4.411 4.170 -0.000 0.000 0.284 20 I C -0.442 175.703 176.117 0.046 0.000 1.018 20 I CA -0.737 60.646 61.300 0.138 0.000 1.173 20 I CB 1.143 39.235 38.000 0.154 0.000 1.326 20 I HN 0.457 nan 8.210 nan 0.000 0.462 21 K N 8.158 128.555 120.400 -0.005 0.000 2.339 21 K HA 0.496 4.816 4.320 -0.000 0.000 0.264 21 K C -2.604 173.955 176.600 -0.068 0.000 0.986 21 K CA -1.727 54.492 56.287 -0.113 0.000 0.866 21 K CB 1.444 33.888 32.500 -0.095 0.000 1.103 21 K HN 0.156 nan 8.250 nan 0.000 0.441 22 P HA -0.089 nan 4.420 nan 0.000 0.247 22 P C -0.318 176.951 177.300 -0.052 0.000 1.147 22 P CA 0.469 63.528 63.100 -0.069 0.000 0.964 22 P CB 0.682 32.323 31.700 -0.098 0.000 0.944 23 G N 3.751 112.529 108.800 -0.038 0.000 2.542 23 G HA2 0.066 4.026 3.960 -0.000 0.000 0.208 23 G HA3 0.066 4.026 3.960 -0.000 0.000 0.208 23 G C 0.681 175.567 174.900 -0.023 0.000 1.976 23 G CA 0.167 45.249 45.100 -0.030 0.000 0.722 23 G HN 0.518 nan 8.290 nan 0.000 0.798 24 N N -2.223 116.466 118.700 -0.018 0.000 2.075 24 N HA 0.356 5.096 4.740 -0.000 0.000 0.226 24 N C 1.177 176.681 175.510 -0.010 0.000 1.343 24 N CA 1.293 54.334 53.050 -0.014 0.000 0.881 24 N CB 1.242 39.720 38.487 -0.014 0.000 1.100 24 N HN 1.132 nan 8.380 nan 0.000 0.495 25 G N 1.011 109.806 108.800 -0.008 0.000 2.561 25 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.203 25 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.203 25 G C -0.414 174.487 174.900 0.001 0.000 1.101 25 G CA -0.085 45.013 45.100 -0.004 0.000 0.711 25 G HN 0.685 nan 8.290 nan 0.000 0.511 26 K N 1.547 121.947 120.400 -0.000 0.000 2.527 26 K HA 0.413 4.733 4.320 -0.000 0.000 0.278 26 K C -0.122 176.482 176.600 0.007 0.000 0.981 26 K CA 0.459 56.747 56.287 0.002 0.000 1.009 26 K CB 1.424 33.922 32.500 -0.003 0.000 0.895 26 K HN 0.727 nan 8.250 nan 0.000 0.493 27 I N 2.546 123.121 120.570 0.008 0.000 2.545 27 I HA 0.374 4.544 4.170 -0.000 0.000 0.292 27 I C -1.503 174.619 176.117 0.009 0.000 1.040 27 I CA -1.155 60.154 61.300 0.014 0.000 1.068 27 I CB 1.967 39.974 38.000 0.011 0.000 1.251 27 I HN 0.524 nan 8.210 nan 0.000 0.424 28 V N 8.004 127.938 119.914 0.033 0.000 2.823 28 V HA 0.598 4.718 4.120 -0.000 0.000 0.312 28 V C -0.522 175.596 176.094 0.039 0.000 1.072 28 V CA -0.612 61.711 62.300 0.038 0.000 0.937 28 V CB 2.246 34.112 31.823 0.071 0.000 1.013 28 V HN 0.644 nan 8.190 nan 0.000 0.430 29 I N 2.384 122.924 120.570 -0.051 0.000 2.865 29 I HA 0.506 4.676 4.170 -0.000 0.000 0.302 29 I C -0.164 175.839 176.117 -0.190 0.000 1.140 29 I CA -0.746 60.449 61.300 -0.175 0.000 1.021 29 I CB 2.144 39.913 38.000 -0.385 0.000 1.233 29 I HN 0.733 nan 8.210 nan 0.000 0.427 30 N N 4.463 123.033 118.700 -0.217 0.000 2.837 30 N HA -0.264 4.476 4.740 -0.000 0.000 0.293 30 N C 0.415 175.910 175.510 -0.026 0.000 1.035 30 N CA 1.587 54.550 53.050 -0.145 0.000 0.831 30 N CB -0.373 37.967 38.487 -0.245 0.000 0.957 30 N HN 0.773 nan 8.380 nan 0.000 0.594 31 Q N -2.417 117.459 119.800 0.127 0.000 2.755 31 Q HA -0.364 3.976 4.340 -0.000 0.000 0.190 31 Q C 0.728 176.757 176.000 0.049 0.000 2.840 31 Q CA 2.376 58.239 55.803 0.100 0.000 0.265 31 Q CB -0.829 27.950 28.738 0.067 0.000 0.240 31 Q HN 0.720 nan 8.270 nan 0.000 0.447 32 R N -0.094 120.414 120.500 0.014 0.000 2.743 32 R HA 0.577 4.917 4.340 -0.000 0.000 0.167 32 R C -0.024 176.263 176.300 -0.022 0.000 0.873 32 R CA 0.501 56.609 56.100 0.013 0.000 1.366 32 R CB 0.201 30.549 30.300 0.079 0.000 0.940 32 R HN 0.122 nan 8.270 nan 0.000 0.545 33 S N -1.099 114.583 115.700 -0.030 0.000 2.705 33 S HA 0.188 4.658 4.470 -0.000 0.000 0.280 33 S C 0.308 174.861 174.600 -0.079 0.000 1.174 33 S CA -0.727 57.445 58.200 -0.046 0.000 0.823 33 S CB 1.389 64.581 63.200 -0.012 0.000 1.162 33 S HN 0.417 nan 8.310 nan 0.000 0.487 34 L N 2.066 123.247 121.223 -0.069 0.000 1.955 34 L HA 0.016 4.356 4.340 -0.000 0.000 0.213 34 L C 2.018 178.883 176.870 -0.007 0.000 1.072 34 L CA 2.085 56.883 54.840 -0.069 0.000 0.755 34 L CB -0.806 41.249 42.059 -0.006 0.000 0.888 34 L HN 0.843 nan 8.230 nan 0.000 0.432 35 E N -1.052 119.162 120.200 0.022 0.000 2.267 35 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 35 E C 1.991 178.620 176.600 0.048 0.000 0.998 35 E CA 0.700 57.127 56.400 0.044 0.000 0.830 35 E CB 0.052 29.773 29.700 0.035 0.000 0.751 35 E HN 0.606 nan 8.360 nan 0.000 0.491 36 Q N -0.115 119.710 119.800 0.042 0.000 1.890 36 Q HA -0.164 4.176 4.340 -0.000 0.000 0.208 36 Q C 1.892 177.951 176.000 0.099 0.000 0.982 36 Q CA 1.355 57.200 55.803 0.069 0.000 0.856 36 Q CB -0.950 27.840 28.738 0.087 0.000 0.915 36 Q HN 0.310 nan 8.270 nan 0.000 0.427 37 Y N 0.522 120.732 120.300 -0.151 0.000 2.194 37 Y HA -0.150 4.400 4.550 0.000 0.000 0.239 37 Y C 1.164 177.073 175.900 0.016 0.000 1.040 37 Y CA 0.972 58.953 58.100 -0.199 0.000 1.036 37 Y CB -0.702 37.346 38.460 -0.686 0.000 0.992 37 Y HN 0.050 nan 8.280 nan 0.000 0.486 38 F N 0.599 120.681 119.950 0.220 0.000 2.451 38 F HA 0.471 4.998 4.527 -0.000 0.000 0.356 38 F C 0.566 176.414 175.800 0.081 0.000 1.178 38 F CA -0.432 57.636 58.000 0.114 0.000 1.210 38 F CB -0.070 38.994 39.000 0.107 0.000 1.504 38 F HN 0.067 nan 8.300 nan 0.000 0.598 39 G N 2.179 111.097 108.800 0.195 0.000 2.805 39 G HA2 0.443 4.403 3.960 -0.000 0.000 0.283 39 G HA3 0.443 4.403 3.960 -0.000 0.000 0.283 39 G C 0.089 175.043 174.900 0.089 0.000 1.508 39 G CA -0.883 44.286 45.100 0.116 0.000 1.042 39 G HN 0.701 nan 8.290 nan 0.000 0.543 40 R N 0.652 121.200 120.500 0.081 0.000 3.989 40 R HA -0.194 4.146 4.340 -0.000 0.000 0.377 40 R C 1.038 177.372 176.300 0.057 0.000 1.158 40 R CA 1.762 57.897 56.100 0.059 0.000 1.035 40 R CB -1.272 29.054 30.300 0.043 0.000 1.557 40 R HN 0.700 nan 8.270 nan 0.000 0.551 41 E N -1.583 118.664 120.200 0.078 0.000 2.040 41 E HA 0.063 4.413 4.350 -0.000 0.000 0.205 41 E C 0.926 177.551 176.600 0.041 0.000 0.936 41 E CA 1.608 58.045 56.400 0.061 0.000 0.900 41 E CB 0.148 29.899 29.700 0.084 0.000 0.889 41 E HN 0.568 nan 8.360 nan 0.000 0.503 42 T N -3.339 111.238 114.554 0.039 0.000 3.795 42 T HA 0.091 4.441 4.350 -0.000 0.000 0.279 42 T C 1.466 176.160 174.700 -0.009 0.000 0.922 42 T CA 0.187 62.299 62.100 0.020 0.000 0.705 42 T CB -0.828 68.042 68.868 0.003 0.000 1.164 42 T HN 0.219 nan 8.240 nan 0.000 0.882 43 A N 2.098 124.872 122.820 -0.077 0.000 2.032 43 A HA -0.106 4.214 4.320 -0.000 0.000 0.221 43 A C 2.224 179.770 177.584 -0.062 0.000 1.165 43 A CA 2.105 53.988 52.037 -0.256 0.000 0.645 43 A CB -0.779 17.791 19.000 -0.717 0.000 0.807 43 A HN 0.548 nan 8.150 nan 0.000 0.453 44 R N -0.273 120.319 120.500 0.155 0.000 2.264 44 R HA -0.225 4.115 4.340 -0.000 0.000 0.223 44 R C 1.877 178.259 176.300 0.137 0.000 1.090 44 R CA 2.312 58.546 56.100 0.224 0.000 0.857 44 R CB -0.693 29.698 30.300 0.152 0.000 0.835 44 R HN 0.704 nan 8.270 nan 0.000 0.428 45 M N 0.898 120.547 119.600 0.083 0.000 2.858 45 M HA -0.033 4.447 4.480 -0.000 0.000 0.208 45 M C 0.746 177.081 176.300 0.058 0.000 1.013 45 M CA 0.498 55.835 55.300 0.063 0.000 1.074 45 M CB -0.201 32.427 32.600 0.047 0.000 1.704 45 M HN 0.018 nan 8.290 nan 0.000 0.520 46 V N -0.125 119.827 119.914 0.063 0.000 2.521 46 V HA -0.091 4.029 4.120 -0.000 0.000 0.239 46 V C 2.387 178.535 176.094 0.091 0.000 1.053 46 V CA 1.201 63.540 62.300 0.064 0.000 1.073 46 V CB 0.057 31.890 31.823 0.018 0.000 0.746 46 V HN 0.564 nan 8.190 nan 0.000 0.476 47 V N -0.484 119.492 119.914 0.102 0.000 2.809 47 V HA -0.016 4.104 4.120 -0.000 0.000 0.256 47 V C 1.957 178.076 176.094 0.040 0.000 1.080 47 V CA 1.368 63.714 62.300 0.077 0.000 1.102 47 V CB -1.114 30.765 31.823 0.093 0.000 0.705 47 V HN 0.439 nan 8.190 nan 0.000 0.475 48 R N 0.257 120.789 120.500 0.053 0.000 4.160 48 R HA 0.110 4.450 4.340 -0.000 0.000 0.216 48 R C 1.414 177.726 176.300 0.020 0.000 2.009 48 R CA 0.394 56.514 56.100 0.033 0.000 1.664 48 R CB -0.242 30.086 30.300 0.046 0.000 1.216 48 R HN 0.719 nan 8.270 nan 0.000 0.648 49 Q N -1.219 118.578 119.800 -0.006 0.000 2.563 49 Q HA 0.095 4.435 4.340 -0.000 0.000 0.236 49 Q C -1.385 174.472 176.000 -0.238 0.000 0.792 49 Q CA -0.469 55.317 55.803 -0.029 0.000 0.960 49 Q CB 0.636 29.448 28.738 0.122 0.000 1.304 49 Q HN 0.291 nan 8.270 nan 0.000 0.566 50 P HA -0.102 nan 4.420 nan 0.000 0.218 50 P C 0.477 177.625 177.300 -0.253 0.000 1.149 50 P CA 1.127 63.938 63.100 -0.483 0.000 0.817 50 P CB 0.069 31.564 31.700 -0.341 0.000 0.785 51 L N -0.397 120.737 121.223 -0.148 0.000 2.998 51 L HA 0.269 4.609 4.340 -0.000 0.000 0.234 51 L C 1.489 178.320 176.870 -0.064 0.000 1.350 51 L CA 0.179 54.968 54.840 -0.086 0.000 1.202 51 L CB -0.424 41.604 42.059 -0.052 0.000 1.583 51 L HN -0.106 nan 8.230 nan 0.000 0.456 52 E N -0.088 120.063 120.200 -0.082 0.000 2.489 52 E HA 0.156 4.506 4.350 -0.000 0.000 0.208 52 E C 1.549 178.128 176.600 -0.035 0.000 0.814 52 E CA 0.164 56.537 56.400 -0.044 0.000 1.348 52 E CB 0.794 30.477 29.700 -0.027 0.000 1.334 52 E HN 0.344 nan 8.360 nan 0.000 0.672 53 L N 1.581 122.769 121.223 -0.059 0.000 2.592 53 L HA 0.084 4.424 4.340 -0.000 0.000 0.227 53 L C 1.895 178.747 176.870 -0.031 0.000 1.127 53 L CA 0.632 55.451 54.840 -0.034 0.000 0.884 53 L CB 0.161 42.201 42.059 -0.032 0.000 1.065 53 L HN 0.019 nan 8.230 nan 0.000 0.457 54 V N -4.997 114.892 119.914 -0.040 0.000 3.350 54 V HA 0.412 4.532 4.120 -0.000 0.000 0.246 54 V C -0.591 175.494 176.094 -0.014 0.000 1.363 54 V CA -0.216 62.068 62.300 -0.027 0.000 1.162 54 V CB 1.095 32.892 31.823 -0.042 0.000 0.947 54 V HN 0.237 nan 8.190 nan 0.000 0.454 55 D N 0.574 120.962 120.400 -0.020 0.000 5.347 55 D HA 0.125 4.765 4.640 -0.000 0.000 0.225 55 D C -0.963 175.328 176.300 -0.016 0.000 1.639 55 D CA 1.060 55.052 54.000 -0.012 0.000 1.342 55 D CB -0.772 40.027 40.800 -0.002 0.000 0.508 55 D HN 0.682 nan 8.370 nan 0.000 0.247 56 M N 0.831 120.422 119.600 -0.014 0.000 3.213 56 M HA 0.706 5.186 4.480 -0.000 0.000 0.278 56 M C -0.292 176.004 176.300 -0.007 0.000 1.332 56 M CA -0.185 55.107 55.300 -0.013 0.000 0.810 56 M CB 1.779 34.369 32.600 -0.017 0.000 1.676 56 M HN 0.478 nan 8.290 nan 0.000 0.463 57 V N -0.569 119.343 119.914 -0.005 0.000 2.792 57 V HA -0.222 3.898 4.120 -0.000 0.000 0.173 57 V C 0.444 176.536 176.094 -0.002 0.000 1.437 57 V CA 1.896 64.196 62.300 -0.001 0.000 1.903 57 V CB -2.736 29.089 31.823 0.002 0.000 1.310 57 V HN 1.030 nan 8.190 nan 0.000 1.136 58 E N -2.167 118.029 120.200 -0.006 0.000 2.640 58 E HA 0.160 4.510 4.350 -0.000 0.000 0.197 58 E C 1.520 178.113 176.600 -0.012 0.000 0.925 58 E CA -0.155 56.241 56.400 -0.007 0.000 1.604 58 E CB 0.147 29.844 29.700 -0.004 0.000 1.769 58 E HN 0.352 nan 8.360 nan 0.000 0.965 59 K N 1.104 121.494 120.400 -0.016 0.000 2.025 59 K HA 0.210 4.530 4.320 -0.000 0.000 0.211 59 K C 1.023 177.603 176.600 -0.033 0.000 1.029 59 K CA 0.708 56.979 56.287 -0.027 0.000 0.948 59 K CB -0.235 32.246 32.500 -0.031 0.000 0.768 59 K HN 0.032 nan 8.250 nan 0.000 0.446 60 L N 1.085 122.291 121.223 -0.029 0.000 2.358 60 L HA 0.312 4.652 4.340 -0.000 0.000 0.268 60 L C 0.037 176.904 176.870 -0.005 0.000 1.032 60 L CA -0.315 54.512 54.840 -0.021 0.000 0.805 60 L CB 0.668 42.719 42.059 -0.013 0.000 1.253 60 L HN 0.124 nan 8.230 nan 0.000 0.452 61 D N 1.726 122.129 120.400 0.006 0.000 2.405 61 D HA 0.263 4.903 4.640 -0.000 0.000 0.264 61 D C -1.050 175.280 176.300 0.050 0.000 1.240 61 D CA -0.376 53.634 54.000 0.016 0.000 0.893 61 D CB 0.552 41.352 40.800 -0.000 0.000 1.198 61 D HN 0.249 nan 8.370 nan 0.000 0.514 62 L N 1.197 122.459 121.223 0.064 0.000 2.456 62 L HA 0.466 4.806 4.340 -0.000 0.000 0.257 62 L C -0.193 176.789 176.870 0.187 0.000 1.162 62 L CA -0.769 54.140 54.840 0.114 0.000 0.808 62 L CB -0.544 41.555 42.059 0.066 0.000 1.136 62 L HN 0.289 nan 8.230 nan 0.000 0.466 63 Y N 2.218 122.577 120.300 0.099 0.000 2.333 63 Y HA 0.618 5.168 4.550 0.000 0.000 0.324 63 Y C -0.799 175.201 175.900 0.167 0.000 1.033 63 Y CA -1.282 56.873 58.100 0.090 0.000 1.224 63 Y CB 0.727 39.223 38.460 0.060 0.000 1.120 63 Y HN 0.522 nan 8.280 nan 0.000 0.457 64 I N 4.424 124.876 120.570 -0.196 0.000 2.707 64 I HA 0.549 4.719 4.170 -0.000 0.000 0.309 64 I C -0.380 175.533 176.117 -0.340 0.000 1.001 64 I CA -0.991 60.164 61.300 -0.242 0.000 1.129 64 I CB 2.230 40.143 38.000 -0.146 0.000 1.308 64 I HN 0.597 nan 8.210 nan 0.000 0.466 65 T N 2.239 116.661 114.554 -0.220 0.000 3.428 65 T HA 0.204 4.554 4.350 -0.000 0.000 0.301 65 T C -0.489 174.162 174.700 -0.081 0.000 1.323 65 T CA -0.295 61.709 62.100 -0.161 0.000 1.647 65 T CB 0.539 69.341 68.868 -0.109 0.000 0.871 65 T HN 0.328 nan 8.240 nan 0.000 0.627 66 V N 2.549 122.415 119.914 -0.080 0.000 2.607 66 V HA 0.625 4.745 4.120 -0.000 0.000 0.289 66 V C -0.668 175.438 176.094 0.019 0.000 1.053 66 V CA -0.029 62.261 62.300 -0.016 0.000 0.996 66 V CB 0.953 32.788 31.823 0.019 0.000 0.995 66 V HN 0.612 nan 8.190 nan 0.000 0.476 67 K N 4.576 124.999 120.400 0.039 0.000 2.502 67 K HA 0.704 5.024 4.320 -0.000 0.000 0.257 67 K C -0.118 176.517 176.600 0.058 0.000 0.938 67 K CA -0.162 56.157 56.287 0.053 0.000 0.819 67 K CB 2.004 34.529 32.500 0.042 0.000 1.333 67 K HN 1.300 nan 8.250 nan 0.000 0.434 68 G N 0.573 109.411 108.800 0.064 0.000 2.846 68 G HA2 0.196 4.156 3.960 -0.000 0.000 0.660 68 G HA3 0.196 4.156 3.960 -0.000 0.000 0.660 68 G C 0.150 175.090 174.900 0.068 0.000 1.464 68 G CA -0.148 44.987 45.100 0.058 0.000 0.891 68 G HN 1.216 nan 8.290 nan 0.000 0.552 69 G N -1.275 107.559 108.800 0.057 0.000 2.756 69 G HA2 0.524 4.484 3.960 -0.000 0.000 0.678 69 G HA3 0.524 4.484 3.960 -0.000 0.000 0.678 69 G C 1.097 176.035 174.900 0.064 0.000 1.349 69 G CA 0.616 45.751 45.100 0.057 0.000 0.847 69 G HN 2.530 nan 8.290 nan 0.000 0.548 70 G N -1.321 107.508 108.800 0.049 0.000 2.582 70 G HA2 0.581 4.541 3.960 -0.000 0.000 0.232 70 G HA3 0.581 4.541 3.960 -0.000 0.000 0.232 70 G C 1.466 176.400 174.900 0.056 0.000 1.458 70 G CA 0.042 45.167 45.100 0.042 0.000 1.062 70 G HN 0.855 nan 8.290 nan 0.000 0.566 71 I N -0.136 120.445 120.570 0.020 0.000 2.270 71 I HA -0.070 4.100 4.170 -0.000 0.000 0.239 71 I C 2.662 178.701 176.117 -0.129 0.000 1.080 71 I CA 1.657 62.955 61.300 -0.005 0.000 1.383 71 I CB 0.056 38.041 38.000 -0.025 0.000 1.097 71 I HN 0.486 nan 8.210 nan 0.000 0.420 72 S N -0.098 115.527 115.700 -0.125 0.000 2.634 72 S HA 0.133 4.603 4.470 -0.000 0.000 0.221 72 S C 1.435 175.985 174.600 -0.084 0.000 0.952 72 S CA 0.267 58.370 58.200 -0.162 0.000 0.930 72 S CB 0.155 63.278 63.200 -0.128 0.000 0.780 72 S HN 0.412 nan 8.310 nan 0.000 0.498 73 G N 1.015 109.793 108.800 -0.036 0.000 2.719 73 G HA2 0.040 4.000 3.960 -0.000 0.000 0.211 73 G HA3 0.040 4.000 3.960 -0.000 0.000 0.211 73 G C 1.515 176.436 174.900 0.036 0.000 1.140 73 G CA -0.023 45.079 45.100 0.004 0.000 0.790 73 G HN 0.476 nan 8.290 nan 0.000 0.529 74 Q N 1.154 120.987 119.800 0.056 0.000 1.967 74 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 74 Q C 2.983 179.043 176.000 0.101 0.000 0.985 74 Q CA 1.409 57.291 55.803 0.133 0.000 0.839 74 Q CB -0.889 28.041 28.738 0.321 0.000 0.906 74 Q HN 0.333 nan 8.270 nan 0.000 0.423 75 A N 1.647 124.460 122.820 -0.012 0.000 1.923 75 A HA -0.283 4.037 4.320 -0.000 0.000 0.222 75 A C 2.371 179.989 177.584 0.057 0.000 1.258 75 A CA 2.661 54.682 52.037 -0.025 0.000 0.670 75 A CB -1.573 17.321 19.000 -0.176 0.000 0.834 75 A HN 0.541 nan 8.150 nan 0.000 0.470 76 G N -1.423 107.408 108.800 0.050 0.000 2.424 76 G HA2 0.090 4.050 3.960 -0.000 0.000 0.214 76 G HA3 0.090 4.050 3.960 -0.000 0.000 0.214 76 G C 1.767 176.757 174.900 0.149 0.000 1.202 76 G CA 1.400 46.559 45.100 0.097 0.000 0.793 76 G HN 1.117 nan 8.290 nan 0.000 0.534 77 A N 0.114 123.008 122.820 0.123 0.000 2.139 77 A HA 0.034 4.354 4.320 -0.000 0.000 0.221 77 A C 2.264 179.875 177.584 0.044 0.000 1.159 77 A CA 1.379 53.488 52.037 0.120 0.000 0.662 77 A CB -0.287 18.766 19.000 0.089 0.000 0.796 77 A HN 0.451 nan 8.150 nan 0.000 0.463 78 I N -2.668 117.940 120.570 0.063 0.000 2.947 78 I HA 0.000 4.170 4.170 -0.000 0.000 0.263 78 I C 2.521 178.648 176.117 0.017 0.000 1.130 78 I CA 0.213 61.529 61.300 0.027 0.000 1.448 78 I CB -0.365 37.695 38.000 0.099 0.000 1.222 78 I HN 0.182 nan 8.210 nan 0.000 0.453 79 R N 1.465 122.012 120.500 0.079 0.000 2.080 79 R HA -0.267 4.073 4.340 -0.000 0.000 0.236 79 R C 2.353 178.715 176.300 0.105 0.000 1.137 79 R CA 2.409 58.564 56.100 0.092 0.000 0.943 79 R CB -0.886 29.505 30.300 0.150 0.000 0.846 79 R HN 0.457 nan 8.270 nan 0.000 0.431 80 H N -0.657 118.452 119.070 0.065 0.000 2.521 80 H HA 0.051 4.607 4.556 -0.000 0.000 0.286 80 H C 1.583 176.907 175.328 -0.006 0.000 1.034 80 H CA 1.811 57.895 56.048 0.060 0.000 1.278 80 H CB -0.379 29.414 29.762 0.052 0.000 1.386 80 H HN 0.344 nan 8.280 nan 0.000 0.567 81 G N 0.117 108.726 108.800 -0.318 0.000 2.459 81 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.213 81 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.213 81 G C 1.736 176.454 174.900 -0.302 0.000 1.155 81 G CA 0.430 45.288 45.100 -0.404 0.000 0.811 81 G HN 0.459 nan 8.290 nan 0.000 0.534 82 I N 0.642 121.102 120.570 -0.182 0.000 2.394 82 I HA -0.096 4.074 4.170 -0.000 0.000 0.251 82 I C 2.751 178.791 176.117 -0.128 0.000 1.136 82 I CA 1.172 62.386 61.300 -0.144 0.000 1.425 82 I CB 0.105 38.054 38.000 -0.085 0.000 1.079 82 I HN 0.164 nan 8.210 nan 0.000 0.425 83 T N 0.135 114.627 114.554 -0.102 0.000 3.067 83 T HA 0.031 4.381 4.350 -0.000 0.000 0.257 83 T C 1.663 176.332 174.700 -0.052 0.000 1.105 83 T CA 0.548 62.605 62.100 -0.071 0.000 1.104 83 T CB -0.006 68.858 68.868 -0.008 0.000 0.925 83 T HN 0.149 nan 8.240 nan 0.000 0.498 84 R N 0.394 120.826 120.500 -0.113 0.000 2.334 84 R HA 0.386 4.726 4.340 -0.000 0.000 0.220 84 R C 1.666 177.871 176.300 -0.158 0.000 0.917 84 R CA 0.423 56.451 56.100 -0.121 0.000 1.073 84 R CB 0.079 30.266 30.300 -0.189 0.000 1.056 84 R HN 0.374 nan 8.270 nan 0.000 0.506 85 A N 0.644 123.366 122.820 -0.163 0.000 1.938 85 A HA 0.130 4.450 4.320 -0.000 0.000 0.207 85 A C 1.804 179.353 177.584 -0.058 0.000 1.292 85 A CA -0.049 51.899 52.037 -0.148 0.000 0.700 85 A CB -0.189 18.698 19.000 -0.188 0.000 0.947 85 A HN 0.159 nan 8.150 nan 0.000 0.476 86 L N 1.555 122.746 121.223 -0.054 0.000 2.651 86 L HA -0.173 4.167 4.340 -0.000 0.000 0.236 86 L C 2.591 179.441 176.870 -0.033 0.000 1.173 86 L CA 0.637 55.460 54.840 -0.029 0.000 0.843 86 L CB -0.621 41.416 42.059 -0.036 0.000 0.964 86 L HN 0.612 nan 8.230 nan 0.000 0.454 87 M N 1.008 120.583 119.600 -0.042 0.000 2.106 87 M HA -0.243 4.237 4.480 -0.000 0.000 0.259 87 M C 1.920 178.191 176.300 -0.049 0.000 1.068 87 M CA 2.596 57.875 55.300 -0.035 0.000 1.100 87 M CB -0.397 32.186 32.600 -0.028 0.000 1.351 87 M HN 0.402 nan 8.290 nan 0.000 0.404 88 E N -0.008 120.151 120.200 -0.068 0.000 2.033 88 E HA -0.127 4.223 4.350 -0.000 0.000 0.189 88 E C 0.367 176.854 176.600 -0.188 0.000 0.979 88 E CA 0.808 57.137 56.400 -0.119 0.000 0.802 88 E CB -1.147 28.472 29.700 -0.136 0.000 0.763 88 E HN 0.572 nan 8.360 nan 0.000 0.449 89 Y N 2.853 122.940 120.300 -0.355 0.000 2.637 89 Y HA 0.142 4.692 4.550 0.000 0.000 0.350 89 Y C -0.528 175.275 175.900 -0.162 0.000 1.069 89 Y CA 0.169 58.081 58.100 -0.312 0.000 1.397 89 Y CB -0.161 38.084 38.460 -0.358 0.000 1.163 89 Y HN 0.086 nan 8.280 nan 0.000 0.527 90 D N 3.884 124.120 120.400 -0.273 0.000 3.729 90 D HA -0.194 4.446 4.640 -0.000 0.000 0.242 90 D C 0.238 176.485 176.300 -0.089 0.000 1.091 90 D CA 0.796 54.702 54.000 -0.156 0.000 1.096 90 D CB -0.507 40.251 40.800 -0.070 0.000 0.901 90 D HN 0.726 nan 8.370 nan 0.000 0.416 91 E N -0.755 119.388 120.200 -0.094 0.000 2.533 91 E HA -0.027 4.323 4.350 -0.000 0.000 0.201 91 E C 1.421 177.996 176.600 -0.042 0.000 1.097 91 E CA 0.474 56.840 56.400 -0.057 0.000 0.887 91 E CB 0.068 29.736 29.700 -0.053 0.000 0.855 91 E HN 0.353 nan 8.360 nan 0.000 0.540 92 S N 0.327 115.998 115.700 -0.049 0.000 2.489 92 S HA 0.030 4.500 4.470 -0.000 0.000 0.228 92 S C 1.403 175.991 174.600 -0.020 0.000 0.995 92 S CA 0.309 58.490 58.200 -0.032 0.000 0.934 92 S CB 0.092 63.269 63.200 -0.038 0.000 0.771 92 S HN 0.296 nan 8.310 nan 0.000 0.522 93 L N 1.156 122.366 121.223 -0.022 0.000 2.645 93 L HA 0.211 4.551 4.340 -0.000 0.000 0.234 93 L C 1.492 178.359 176.870 -0.006 0.000 1.165 93 L CA 0.224 55.056 54.840 -0.014 0.000 0.944 93 L CB -0.080 41.969 42.059 -0.016 0.000 1.149 93 L HN 0.130 nan 8.230 nan 0.000 0.446 94 R N -1.817 118.683 120.500 0.001 0.000 2.307 94 R HA 0.134 4.474 4.340 -0.000 0.000 0.200 94 R C 1.881 178.198 176.300 0.028 0.000 0.893 94 R CA 0.208 56.319 56.100 0.017 0.000 1.042 94 R CB -0.181 30.126 30.300 0.012 0.000 1.059 94 R HN -0.046 nan 8.270 nan 0.000 0.530 95 S N 1.015 116.726 115.700 0.019 0.000 2.607 95 S HA 0.011 4.481 4.470 -0.000 0.000 0.224 95 S C 0.606 175.227 174.600 0.034 0.000 0.969 95 S CA 0.592 58.806 58.200 0.023 0.000 0.927 95 S CB 0.137 63.344 63.200 0.012 0.000 0.772 95 S HN 0.133 nan 8.310 nan 0.000 0.533 96 E N -0.001 120.223 120.200 0.040 0.000 2.514 96 E HA 0.282 4.632 4.350 -0.000 0.000 0.215 96 E C 1.184 177.847 176.600 0.104 0.000 0.946 96 E CA 0.114 56.546 56.400 0.053 0.000 1.038 96 E CB 0.224 29.936 29.700 0.020 0.000 1.069 96 E HN 0.445 nan 8.360 nan 0.000 0.503 97 L N -0.496 120.799 121.223 0.121 0.000 2.547 97 L HA 0.300 4.640 4.340 -0.000 0.000 0.218 97 L C 2.472 179.511 176.870 0.282 0.000 1.048 97 L CA 0.056 55.041 54.840 0.242 0.000 0.859 97 L CB 0.187 42.316 42.059 0.117 0.000 1.128 97 L HN -0.067 nan 8.230 nan 0.000 0.483 98 R N 0.934 121.519 120.500 0.142 0.000 2.080 98 R HA -0.066 4.274 4.340 -0.000 0.000 0.222 98 R C 2.050 178.385 176.300 0.058 0.000 1.107 98 R CA 0.779 56.932 56.100 0.088 0.000 0.980 98 R CB 0.151 30.483 30.300 0.053 0.000 0.879 98 R HN -0.050 nan 8.270 nan 0.000 0.439 99 K N 0.377 120.814 120.400 0.061 0.000 2.611 99 K HA 0.001 4.321 4.320 -0.000 0.000 0.193 99 K C 0.517 177.150 176.600 0.054 0.000 1.026 99 K CA 0.854 57.166 56.287 0.041 0.000 1.063 99 K CB 0.397 32.918 32.500 0.034 0.000 0.839 99 K HN 0.297 nan 8.250 nan 0.000 0.505 100 A N -0.450 122.428 122.820 0.097 0.000 2.141 100 A HA 0.356 4.676 4.320 -0.000 0.000 0.201 100 A C 0.602 178.126 177.584 -0.100 0.000 1.344 100 A CA 0.613 52.712 52.037 0.104 0.000 0.971 100 A CB 0.581 19.780 19.000 0.331 0.000 1.035 100 A HN 0.288 nan 8.150 nan 0.000 0.480 101 G N -1.176 107.549 108.800 -0.125 0.000 2.662 101 G HA2 0.016 3.976 3.960 -0.000 0.000 0.558 101 G HA3 0.016 3.976 3.960 -0.000 0.000 0.558 101 G C -0.299 174.142 174.900 -0.765 0.000 1.081 101 G CA -0.124 44.763 45.100 -0.355 0.000 1.261 101 G HN 0.534 nan 8.290 nan 0.000 0.559 102 F N -0.000 119.952 119.950 0.004 0.000 3.064 102 F HA 0.111 4.638 4.527 -0.000 0.000 0.384 102 F C 2.124 177.965 175.800 0.069 0.000 1.083 102 F CA 0.540 58.558 58.000 0.030 0.000 1.037 102 F CB -0.012 39.011 39.000 0.038 0.000 1.322 102 F HN 0.455 nan 8.300 nan 0.000 0.535 103 V N -1.841 118.171 119.914 0.162 0.000 2.307 103 V HA -0.079 4.041 4.120 -0.000 0.000 0.245 103 V C 1.217 177.318 176.094 0.013 0.000 1.045 103 V CA 1.295 63.678 62.300 0.138 0.000 1.024 103 V CB -1.564 30.303 31.823 0.074 0.000 0.651 103 V HN 0.178 nan 8.190 nan 0.000 0.449 104 T N 1.486 115.958 114.554 -0.137 0.000 2.855 104 T HA 0.080 4.430 4.350 -0.000 0.000 0.322 104 T C 0.769 175.086 174.700 -0.639 0.000 1.088 104 T CA -0.087 61.861 62.100 -0.254 0.000 1.104 104 T CB 0.358 69.119 68.868 -0.177 0.000 0.996 104 T HN 0.323 nan 8.240 nan 0.000 0.549 105 R N 1.635 121.889 120.500 -0.409 0.000 3.541 105 R HA -0.002 4.338 4.340 -0.000 0.000 0.277 105 R C -0.111 176.072 176.300 -0.194 0.000 1.539 105 R CA -0.266 55.627 56.100 -0.346 0.000 1.338 105 R CB -1.072 29.184 30.300 -0.073 0.000 1.343 105 R HN 0.661 nan 8.270 nan 0.000 0.623 106 D N 1.603 121.873 120.400 -0.216 0.000 6.372 106 D HA -0.247 4.393 4.640 -0.000 0.000 0.176 106 D C 0.997 177.250 176.300 -0.080 0.000 1.233 106 D CA 0.867 54.791 54.000 -0.127 0.000 0.829 106 D CB -0.200 40.536 40.800 -0.108 0.000 1.370 106 D HN 0.518 nan 8.370 nan 0.000 0.761 107 A N 5.114 127.893 122.820 -0.069 0.000 3.608 107 A HA -0.365 3.955 4.320 -0.000 0.000 0.407 107 A C 0.767 178.332 177.584 -0.031 0.000 1.377 107 A CA 2.796 54.807 52.037 -0.044 0.000 1.323 107 A CB -1.022 17.955 19.000 -0.039 0.000 1.016 107 A HN 0.963 nan 8.150 nan 0.000 0.477 108 R N -0.001 120.483 120.500 -0.026 0.000 2.807 108 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 108 R C -0.232 176.062 176.300 -0.011 0.000 0.862 108 R CA 1.427 57.516 56.100 -0.018 0.000 1.034 108 R CB -0.298 29.991 30.300 -0.018 0.000 0.918 108 R HN 0.780 nan 8.270 nan 0.000 0.405 109 Q N 2.520 122.317 119.800 -0.006 0.000 2.506 109 Q HA 0.173 4.513 4.340 -0.000 0.000 0.380 109 Q C -0.999 175.002 176.000 0.001 0.000 0.867 109 Q CA -0.679 55.124 55.803 0.000 0.000 1.093 109 Q CB 0.502 29.242 28.738 0.004 0.000 1.388 109 Q HN 0.544 nan 8.270 nan 0.000 0.400 110 V N 1.510 121.424 119.914 -0.001 0.000 3.605 110 V HA -0.274 3.846 4.120 -0.000 0.000 0.507 110 V C 0.477 176.571 176.094 0.000 0.000 0.682 110 V CA 0.994 63.294 62.300 0.000 0.000 2.051 110 V CB -0.419 31.406 31.823 0.003 0.000 2.472 110 V HN 0.579 nan 8.190 nan 0.000 0.509 111 E N 3.637 123.837 120.200 -0.001 0.000 2.435 111 E HA 0.369 4.719 4.350 -0.000 0.000 0.256 111 E C 0.626 177.227 176.600 0.001 0.000 1.245 111 E CA 0.120 56.520 56.400 -0.000 0.000 0.989 111 E CB 0.458 30.158 29.700 -0.001 0.000 0.983 111 E HN 0.756 nan 8.360 nan 0.000 0.480 112 R N 0.699 121.200 120.500 0.002 0.000 2.393 112 R HA 0.343 4.683 4.340 -0.000 0.000 0.310 112 R C -0.612 175.690 176.300 0.003 0.000 0.968 112 R CA -0.928 55.173 56.100 0.002 0.000 0.867 112 R CB 0.984 31.285 30.300 0.003 0.000 1.124 112 R HN 0.234 nan 8.270 nan 0.000 0.450 113 K N 3.412 123.814 120.400 0.003 0.000 2.412 113 K HA 0.043 4.363 4.320 -0.000 0.000 0.284 113 K C -0.685 175.917 176.600 0.003 0.000 1.046 113 K CA -0.193 56.096 56.287 0.003 0.000 0.999 113 K CB 0.571 33.073 32.500 0.004 0.000 0.941 113 K HN 0.492 nan 8.250 nan 0.000 0.474 114 K N 1.683 122.084 120.400 0.003 0.000 2.233 114 K HA 0.154 4.474 4.320 -0.000 0.000 0.239 114 K C -0.438 176.163 176.600 0.002 0.000 1.064 114 K CA -0.493 55.795 56.287 0.002 0.000 0.884 114 K CB 0.664 33.165 32.500 0.002 0.000 1.166 114 K HN 0.419 nan 8.250 nan 0.000 0.512 115 V N -0.026 119.888 119.914 0.001 0.000 2.532 115 V HA 0.548 4.668 4.120 -0.000 0.000 0.295 115 V C 0.525 176.618 176.094 -0.001 0.000 1.041 115 V CA 0.628 62.928 62.300 -0.000 0.000 0.926 115 V CB 0.588 32.411 31.823 -0.001 0.000 0.992 115 V HN 0.858 nan 8.190 nan 0.000 0.457 116 G N 4.605 113.405 108.800 -0.001 0.000 2.147 116 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.244 116 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.244 116 G C -0.457 174.444 174.900 0.002 0.000 1.005 116 G CA 0.664 45.763 45.100 -0.002 0.000 0.713 116 G HN 1.004 nan 8.290 nan 0.000 0.515 117 L N -3.254 117.971 121.223 0.004 0.000 2.786 117 L HA 0.728 5.068 4.340 -0.000 0.000 0.259 117 L C 1.149 178.023 176.870 0.008 0.000 1.099 117 L CA -0.726 54.119 54.840 0.008 0.000 0.995 117 L CB 1.013 43.076 42.059 0.007 0.000 1.580 117 L HN 0.169 nan 8.230 nan 0.000 0.373 118 R N -0.955 119.550 120.500 0.008 0.000 2.709 118 R HA 0.205 4.545 4.340 -0.000 0.000 0.200 118 R C 0.816 177.120 176.300 0.006 0.000 0.974 118 R CA -0.326 55.778 56.100 0.008 0.000 1.416 118 R CB 0.341 30.646 30.300 0.009 0.000 1.709 118 R HN 0.310 nan 8.270 nan 0.000 0.546 119 K N 1.035 121.439 120.400 0.007 0.000 2.437 119 K HA 0.365 4.685 4.320 -0.000 0.000 0.205 119 K C 0.314 176.917 176.600 0.004 0.000 1.026 119 K CA 0.644 56.934 56.287 0.005 0.000 1.153 119 K CB 0.648 33.151 32.500 0.005 0.000 0.863 119 K HN 0.358 nan 8.250 nan 0.000 0.502 120 A N 0.520 123.343 122.820 0.004 0.000 3.775 120 A HA -0.188 4.132 4.320 -0.000 0.000 0.237 120 A C 1.079 178.666 177.584 0.003 0.000 0.836 120 A CA 1.137 53.176 52.037 0.003 0.000 1.637 120 A CB -0.898 18.103 19.000 0.002 0.000 0.938 120 A HN 0.400 nan 8.150 nan 0.000 0.721 121 R N -1.649 118.853 120.500 0.004 0.000 2.494 121 R HA 0.139 4.479 4.340 -0.000 0.000 0.400 121 R C 0.009 176.314 176.300 0.008 0.000 0.856 121 R CA -0.508 55.596 56.100 0.005 0.000 1.112 121 R CB 0.534 30.836 30.300 0.004 0.000 1.697 121 R HN 0.328 nan 8.270 nan 0.000 0.544 122 R N 2.193 122.699 120.500 0.009 0.000 2.298 122 R HA 0.190 4.530 4.340 -0.000 0.000 0.310 122 R C -0.160 176.150 176.300 0.017 0.000 1.068 122 R CA -0.284 55.823 56.100 0.012 0.000 0.957 122 R CB 0.910 31.216 30.300 0.011 0.000 1.003 122 R HN -0.012 nan 8.270 nan 0.000 0.454 123 R N 5.431 125.946 120.500 0.024 0.000 2.349 123 R HA 0.373 4.713 4.340 -0.000 0.000 0.299 123 R C -2.117 174.208 176.300 0.043 0.000 1.027 123 R CA -1.309 54.811 56.100 0.033 0.000 0.958 123 R CB 0.613 30.939 30.300 0.042 0.000 1.047 123 R HN 0.355 nan 8.270 nan 0.000 0.468 124 P HA 0.005 nan 4.420 nan 0.000 0.267 124 P C -1.393 175.967 177.300 0.101 0.000 1.205 124 P CA 0.053 63.187 63.100 0.057 0.000 0.765 124 P CB 0.748 32.476 31.700 0.046 0.000 0.828 125 Q N 3.549 123.406 119.800 0.094 0.000 2.303 125 Q HA 0.538 4.878 4.340 -0.000 0.000 0.257 125 Q C -0.766 175.323 176.000 0.149 0.000 0.941 125 Q CA -0.800 55.071 55.803 0.112 0.000 0.931 125 Q CB 0.783 29.543 28.738 0.035 0.000 1.215 125 Q HN 0.473 nan 8.270 nan 0.000 0.437 126 F N 1.138 121.087 119.950 -0.001 0.000 2.629 126 F HA 0.813 5.340 4.527 0.000 0.000 0.386 126 F C 0.196 175.995 175.800 -0.001 0.000 1.135 126 F CA -0.515 57.484 58.000 -0.001 0.000 1.116 126 F CB 1.598 40.597 39.000 -0.001 0.000 1.426 126 F HN 0.641 nan 8.300 nan 0.000 0.501 127 S N -1.472 113.910 115.700 -0.530 0.000 2.436 127 S HA 0.146 4.616 4.470 -0.000 0.000 0.207 127 S C -0.575 173.930 174.600 -0.158 0.000 0.847 127 S CA -0.629 57.186 58.200 -0.642 0.000 1.623 127 S CB -0.673 62.307 63.200 -0.365 0.000 1.267 127 S HN 0.626 nan 8.310 nan 0.000 0.591 128 K N 2.545 123.023 120.400 0.130 0.000 2.419 128 K HA 0.561 4.881 4.320 -0.000 0.000 0.244 128 K C -0.356 176.380 176.600 0.225 0.000 1.045 128 K CA -0.365 56.004 56.287 0.137 0.000 1.004 128 K CB 0.729 33.286 32.500 0.094 0.000 1.376 128 K HN 0.443 nan 8.250 nan 0.000 0.460 129 R N 0.000 120.631 120.500 0.218 0.000 2.786 129 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 129 R CA 0.000 56.220 56.100 0.200 0.000 0.921 129 R CB 0.000 30.487 30.300 0.312 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535