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 1vgc_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVNGEEAVPG SWPWQVSLQD KTGFHFcGGS LINENWVVTA AHcGVTTSDV DATA SEQUENCE VVAGEFDQGS SSEKIQKLKI AKVFKNSKYN SLTINNDITL LKLSTAASFS DATA SEQUENCE QTVSAVCLPS ASDDFAAGTT CVTTGWGLTR Y 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.118 176.117 0.001 0.000 1.063 16 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 16 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 17 V N 5.725 125.646 119.914 0.012 0.000 2.461 17 V HA 0.315 4.437 4.120 0.003 0.000 0.275 17 V C 0.874 176.973 176.094 0.010 0.000 1.047 17 V CA 0.093 62.407 62.300 0.022 0.000 0.955 17 V CB 0.918 32.763 31.823 0.036 0.000 0.988 17 V HN 1.015 nan 8.190 nan 0.000 0.471 18 N N 1.856 120.563 118.700 0.011 0.000 2.829 18 N HA -0.155 4.587 4.740 0.003 0.000 0.250 18 N C 0.712 176.222 175.510 0.000 0.000 1.090 18 N CA 0.423 53.477 53.050 0.007 0.000 0.781 18 N CB -0.683 37.809 38.487 0.008 0.000 1.124 18 N HN 0.883 nan 8.380 nan 0.000 0.559 19 G N 0.451 109.247 108.800 -0.007 0.000 2.509 19 G HA2 0.544 4.506 3.960 0.003 0.000 0.269 19 G HA3 0.544 4.506 3.960 0.003 0.000 0.269 19 G C -0.156 174.742 174.900 -0.003 0.000 1.416 19 G CA -0.008 45.084 45.100 -0.015 0.000 1.052 19 G HN 0.384 nan 8.290 nan 0.000 0.542 20 E N -1.508 118.693 120.200 0.001 0.000 2.429 20 E HA 0.403 4.754 4.350 0.003 0.000 0.276 20 E C -1.151 175.467 176.600 0.029 0.000 0.953 20 E CA -0.811 55.600 56.400 0.019 0.000 0.787 20 E CB 1.775 31.493 29.700 0.031 0.000 1.307 20 E HN 0.376 nan 8.360 nan 0.000 0.458 21 E N 0.394 120.625 120.200 0.052 0.000 2.384 21 E HA 0.317 4.668 4.350 0.003 0.000 0.266 21 E C -0.627 176.058 176.600 0.141 0.000 1.012 21 E CA -0.140 56.320 56.400 0.101 0.000 0.901 21 E CB 0.849 30.629 29.700 0.133 0.000 0.967 21 E HN 0.527 nan 8.360 nan 0.000 0.435 22 A N 3.330 126.276 122.820 0.211 0.000 2.287 22 A HA 0.274 4.596 4.320 0.003 0.000 0.273 22 A C -0.380 177.230 177.584 0.044 0.000 1.091 22 A CA -0.643 51.514 52.037 0.200 0.000 0.817 22 A CB 0.866 20.062 19.000 0.328 0.000 1.069 22 A HN 0.490 nan 8.150 nan 0.000 0.492 23 V N 2.731 122.575 119.914 -0.117 0.000 2.521 23 V HA 0.151 4.272 4.120 0.003 0.000 0.286 23 V C -2.029 173.813 176.094 -0.420 0.000 1.034 23 V CA -0.818 61.322 62.300 -0.267 0.000 1.045 23 V CB 0.656 32.315 31.823 -0.274 0.000 0.974 23 V HN 0.713 nan 8.190 nan 0.000 0.480 24 P HA 0.136 nan 4.420 nan 0.000 0.261 24 P C 0.948 177.999 177.300 -0.415 0.000 1.183 24 P CA 1.478 64.061 63.100 -0.861 0.000 0.761 24 P CB 0.385 31.481 31.700 -1.006 0.000 0.785 25 G N 2.913 111.554 108.800 -0.264 0.000 2.179 25 G HA2 -0.319 3.642 3.960 0.003 0.000 0.260 25 G HA3 -0.319 3.642 3.960 0.003 0.000 0.260 25 G C 1.175 175.883 174.900 -0.319 0.000 0.977 25 G CA 0.566 45.536 45.100 -0.216 0.000 0.641 25 G HN 0.588 nan 8.290 nan 0.000 0.533 26 S N -1.691 113.740 115.700 -0.450 0.000 2.522 26 S HA 0.146 4.618 4.470 0.003 0.000 0.227 26 S C 0.720 174.715 174.600 -1.009 0.000 0.986 26 S CA 0.763 58.535 58.200 -0.713 0.000 0.929 26 S CB -0.245 62.457 63.200 -0.830 0.000 0.769 26 S HN 0.660 nan 8.310 nan 0.000 0.529 27 W N 2.381 123.379 121.300 -0.504 0.000 2.148 27 W HA 0.429 5.091 4.660 0.003 0.000 0.288 27 W C -2.067 173.906 176.519 -0.910 0.000 0.920 27 W CA -2.164 54.641 57.345 -0.900 0.000 1.904 27 W CB 1.135 30.211 29.460 -0.640 0.000 2.083 27 W HN 0.082 nan 8.180 nan 0.000 0.398 28 P HA -0.202 nan 4.420 nan 0.000 0.223 28 P C 0.838 178.014 177.300 -0.207 0.000 1.144 28 P CA 1.624 64.506 63.100 -0.362 0.000 0.783 28 P CB 0.052 31.590 31.700 -0.270 0.000 0.771 29 W N -0.191 121.127 121.300 0.030 0.000 3.003 29 W HA 0.342 5.004 4.660 0.002 0.000 0.257 29 W C 0.721 177.282 176.519 0.070 0.000 1.308 29 W CA -0.524 56.834 57.345 0.022 0.000 1.529 29 W CB -1.469 28.003 29.460 0.020 0.000 1.115 29 W HN -0.130 nan 8.180 nan 0.000 0.659 30 Q N 2.996 122.787 119.800 -0.016 0.000 2.286 30 Q HA 0.319 4.661 4.340 0.003 0.000 0.267 30 Q C -0.208 175.910 176.000 0.198 0.000 1.028 30 Q CA -0.186 55.673 55.803 0.093 0.000 0.901 30 Q CB 0.982 29.680 28.738 -0.066 0.000 1.183 30 Q HN 0.246 nan 8.270 nan 0.000 0.392 31 V N 0.881 120.939 119.914 0.240 0.000 3.046 31 V HA 0.855 4.976 4.120 0.003 0.000 0.316 31 V C -0.637 175.620 176.094 0.270 0.000 1.104 31 V CA -0.775 61.662 62.300 0.229 0.000 1.006 31 V CB 2.011 33.920 31.823 0.143 0.000 1.058 31 V HN 0.709 nan 8.190 nan 0.000 0.440 32 S N 2.066 117.842 115.700 0.126 0.000 2.473 32 S HA 0.717 5.189 4.470 0.003 0.000 0.307 32 S C -0.793 173.703 174.600 -0.173 0.000 1.094 32 S CA -0.712 57.493 58.200 0.009 0.000 1.070 32 S CB 0.764 63.806 63.200 -0.264 0.000 1.019 32 S HN 0.781 nan 8.310 nan 0.000 0.480 33 L N 4.668 125.641 121.223 -0.417 0.000 2.264 33 L HA 0.506 4.847 4.340 0.003 0.000 0.289 33 L C 0.154 176.589 176.870 -0.725 0.000 1.044 33 L CA -0.315 54.161 54.840 -0.605 0.000 0.807 33 L CB 1.212 42.709 42.059 -0.936 0.000 1.192 33 L HN 0.651 nan 8.230 nan 0.000 0.425 34 Q N 1.759 121.409 119.800 -0.250 0.000 2.365 34 Q HA 0.284 4.626 4.340 0.003 0.000 0.269 34 Q C -1.045 175.126 176.000 0.284 0.000 1.061 34 Q CA -1.011 54.795 55.803 0.004 0.000 0.816 34 Q CB 2.799 31.519 28.738 -0.029 0.000 1.325 34 Q HN 0.629 nan 8.270 nan 0.000 0.446 35 D N 0.445 121.093 120.400 0.413 0.000 2.447 35 D HA -0.004 4.638 4.640 0.003 0.000 0.265 35 D C 0.689 177.076 176.300 0.146 0.000 1.250 35 D CA -0.420 53.739 54.000 0.264 0.000 1.046 35 D CB 0.587 41.473 40.800 0.144 0.000 1.095 35 D HN 0.551 nan 8.370 nan 0.000 0.555 36 K N -1.641 118.808 120.400 0.082 0.000 2.362 36 K HA -0.092 4.230 4.320 0.003 0.000 0.200 36 K C 1.400 178.031 176.600 0.052 0.000 1.046 36 K CA 0.965 57.284 56.287 0.053 0.000 0.952 36 K CB -0.491 32.025 32.500 0.026 0.000 0.753 36 K HN 0.275 nan 8.250 nan 0.000 0.466 37 T N 0.278 114.874 114.554 0.070 0.000 2.995 37 T HA 0.041 4.392 4.350 0.003 0.000 0.269 37 T C 1.183 175.941 174.700 0.096 0.000 1.091 37 T CA 1.196 63.337 62.100 0.068 0.000 1.128 37 T CB -0.193 68.711 68.868 0.059 0.000 0.891 37 T HN 0.704 nan 8.240 nan 0.000 0.492 38 G N 1.017 109.890 108.800 0.121 0.000 2.141 38 G HA2 -0.213 3.749 3.960 0.003 0.000 0.231 38 G HA3 -0.213 3.749 3.960 0.003 0.000 0.231 38 G C -0.027 174.961 174.900 0.146 0.000 0.984 38 G CA -0.215 44.942 45.100 0.095 0.000 0.660 38 G HN 0.532 nan 8.290 nan 0.000 0.525 39 F N 2.492 122.473 119.950 0.053 0.000 2.411 39 F HA 0.652 5.181 4.527 0.003 0.000 0.355 39 F C 0.686 176.567 175.800 0.134 0.000 1.117 39 F CA -1.413 56.635 58.000 0.080 0.000 1.139 39 F CB 0.573 39.621 39.000 0.080 0.000 1.120 39 F HN 0.293 nan 8.300 nan 0.000 0.493 40 H N 6.927 125.641 119.070 -0.593 0.000 2.955 40 H HA 0.175 4.732 4.556 0.002 0.000 0.290 40 H C 0.086 174.978 175.328 -0.727 0.000 1.047 40 H CA 0.283 55.982 56.048 -0.582 0.000 1.484 40 H CB 0.314 29.750 29.762 -0.543 0.000 1.501 40 H HN 0.632 nan 8.280 nan 0.000 0.521 41 F N 1.422 120.871 119.950 -0.835 0.000 2.752 41 F HA 0.434 4.962 4.527 0.003 0.000 0.310 41 F C -0.312 175.215 175.800 -0.455 0.000 1.097 41 F CA -0.705 56.995 58.000 -0.499 0.000 1.238 41 F CB 0.012 38.955 39.000 -0.095 0.000 1.061 41 F HN 0.423 nan 8.300 nan 0.000 0.591 42 c N 0.301 118.211 118.600 -1.150 0.000 3.306 42 c HA 0.770 5.342 4.570 0.003 0.000 0.335 42 c C 0.518 174.295 174.090 -0.522 0.000 1.382 42 c CA -0.557 55.387 56.329 -0.642 0.000 1.254 42 c CB 1.209 43.439 42.510 -0.467 0.000 1.555 42 c HN 0.676 nan 8.230 nan 0.000 0.463 43 G N -0.293 108.431 108.800 -0.125 0.000 2.601 43 G HA2 0.860 4.822 3.960 0.003 0.000 0.317 43 G HA3 0.860 4.822 3.960 0.003 0.000 0.317 43 G C -0.428 174.471 174.900 -0.002 0.000 1.246 43 G CA 0.109 45.249 45.100 0.066 0.000 1.012 43 G HN 1.448 nan 8.290 nan 0.000 0.494 44 G N -1.776 107.066 108.800 0.071 0.000 2.559 44 G HA2 0.533 4.495 3.960 0.003 0.000 0.291 44 G HA3 0.533 4.495 3.960 0.003 0.000 0.291 44 G C -1.460 173.523 174.900 0.138 0.000 1.424 44 G CA -0.278 44.862 45.100 0.067 0.000 0.786 44 G HN 0.893 nan 8.290 nan 0.000 0.485 45 S N -0.501 115.286 115.700 0.145 0.000 2.557 45 S HA 0.538 5.009 4.470 0.003 0.000 0.291 45 S C -0.368 174.352 174.600 0.200 0.000 1.116 45 S CA -0.496 57.835 58.200 0.218 0.000 0.992 45 S CB 1.470 64.761 63.200 0.151 0.000 1.028 45 S HN 0.562 nan 8.310 nan 0.000 0.484 46 L N 3.804 125.185 121.223 0.263 0.000 2.367 46 L HA 0.362 4.704 4.340 0.003 0.000 0.275 46 L C 1.176 178.182 176.870 0.225 0.000 1.129 46 L CA -0.027 54.973 54.840 0.267 0.000 0.839 46 L CB 0.443 42.691 42.059 0.314 0.000 1.133 46 L HN 0.781 nan 8.230 nan 0.000 0.453 47 I N -0.046 120.656 120.570 0.221 0.000 4.070 47 I HA 0.276 4.448 4.170 0.003 0.000 0.328 47 I C 0.376 176.625 176.117 0.221 0.000 1.298 47 I CA -0.197 61.191 61.300 0.147 0.000 1.173 47 I CB 0.008 38.047 38.000 0.065 0.000 1.051 47 I HN 0.760 nan 8.210 nan 0.000 0.409 48 N N 0.899 119.804 118.700 0.342 0.000 3.356 48 N HA 0.014 4.756 4.740 0.003 0.000 0.246 48 N C -0.266 175.426 175.510 0.302 0.000 1.480 48 N CA -0.406 52.854 53.050 0.349 0.000 0.877 48 N CB 0.576 39.185 38.487 0.204 0.000 1.431 48 N HN 0.010 nan 8.380 nan 0.000 0.500 49 E N 0.084 120.210 120.200 -0.123 0.000 2.409 49 E HA -0.075 4.277 4.350 0.003 0.000 0.198 49 E C 0.071 176.644 176.600 -0.046 0.000 1.024 49 E CA 0.973 57.203 56.400 -0.284 0.000 0.861 49 E CB -0.397 28.895 29.700 -0.679 0.000 0.788 49 E HN 0.483 nan 8.360 nan 0.000 0.521 50 N N -0.760 117.964 118.700 0.039 0.000 2.171 50 N HA 0.077 4.819 4.740 0.003 0.000 0.212 50 N C -0.835 174.566 175.510 -0.182 0.000 1.184 50 N CA 0.047 53.052 53.050 -0.075 0.000 0.888 50 N CB 0.523 38.940 38.487 -0.116 0.000 1.038 50 N HN 0.089 nan 8.380 nan 0.000 0.517 51 W N 0.626 121.963 121.300 0.061 0.000 3.022 51 W HA 0.535 5.197 4.660 0.003 0.000 0.335 51 W C -0.697 175.874 176.519 0.086 0.000 1.133 51 W CA -0.562 56.822 57.345 0.065 0.000 1.219 51 W CB 1.401 30.880 29.460 0.031 0.000 1.409 51 W HN -0.433 nan 8.180 nan 0.000 0.507 52 V N 3.711 123.822 119.914 0.328 0.000 2.656 52 V HA 0.579 4.701 4.120 0.003 0.000 0.307 52 V C -0.344 175.873 176.094 0.204 0.000 1.051 52 V CA -1.167 61.267 62.300 0.223 0.000 0.893 52 V CB 1.670 33.584 31.823 0.151 0.000 0.999 52 V HN 0.354 nan 8.190 nan 0.000 0.426 53 V N 1.701 121.699 119.914 0.141 0.000 2.472 53 V HA 0.944 5.066 4.120 0.003 0.000 0.290 53 V C -0.177 175.951 176.094 0.058 0.000 1.037 53 V CA -0.057 62.298 62.300 0.091 0.000 0.908 53 V CB 1.313 33.162 31.823 0.042 0.000 0.985 53 V HN 0.939 nan 8.190 nan 0.000 0.454 54 T N 2.171 116.743 114.554 0.031 0.000 2.671 54 T HA 0.760 5.112 4.350 0.003 0.000 0.300 54 T C -0.555 174.114 174.700 -0.051 0.000 1.238 54 T CA 0.071 62.163 62.100 -0.014 0.000 1.020 54 T CB 1.740 70.592 68.868 -0.027 0.000 1.503 54 T HN 1.538 nan 8.240 nan 0.000 0.497 55 A N 0.632 123.384 122.820 -0.114 0.000 2.327 55 A HA 0.721 5.043 4.320 0.003 0.000 0.283 55 A C 1.494 178.936 177.584 -0.237 0.000 1.127 55 A CA 0.249 52.188 52.037 -0.164 0.000 0.810 55 A CB 0.276 19.135 19.000 -0.235 0.000 1.066 55 A HN 1.216 nan 8.150 nan 0.000 0.492 56 A N 1.207 123.843 122.820 -0.307 0.000 1.972 56 A HA -0.163 4.159 4.320 0.003 0.000 0.219 56 A C 1.780 179.115 177.584 -0.416 0.000 1.169 56 A CA 1.794 53.538 52.037 -0.488 0.000 0.635 56 A CB -0.963 17.401 19.000 -1.060 0.000 0.810 56 A HN 1.093 nan 8.150 nan 0.000 0.446 57 H N -1.794 117.095 119.070 -0.301 0.000 2.546 57 H HA -0.047 4.511 4.556 0.003 0.000 0.277 57 H C 1.717 177.064 175.328 0.031 0.000 1.004 57 H CA 1.232 57.254 56.048 -0.043 0.000 1.231 57 H CB -0.862 28.951 29.762 0.084 0.000 1.382 57 H HN 0.405 nan 8.280 nan 0.000 0.580 58 c N 1.170 119.561 118.600 -0.348 0.000 2.419 58 c HA 0.064 4.636 4.570 0.003 0.000 0.283 58 c C 2.033 176.171 174.090 0.080 0.000 1.373 58 c CA 1.063 57.335 56.329 -0.096 0.000 1.781 58 c CB -1.344 41.125 42.510 -0.067 0.000 1.886 58 c HN 0.927 nan 8.230 nan 0.000 0.520 59 G N 0.764 109.578 108.800 0.024 0.000 2.273 59 G HA2 -0.219 3.742 3.960 0.003 0.000 0.280 59 G HA3 -0.219 3.742 3.960 0.003 0.000 0.280 59 G C 0.047 174.960 174.900 0.021 0.000 1.047 59 G CA 0.322 45.435 45.100 0.021 0.000 0.869 59 G HN 0.441 nan 8.290 nan 0.000 0.502 60 V N 0.863 120.832 119.914 0.092 0.000 2.763 60 V HA 0.514 4.635 4.120 0.003 0.000 0.306 60 V C 1.226 177.350 176.094 0.050 0.000 1.059 60 V CA 0.840 63.223 62.300 0.138 0.000 1.138 60 V CB 0.998 32.912 31.823 0.152 0.000 0.940 60 V HN 0.937 nan 8.190 nan 0.000 0.489 61 T N -0.392 114.187 114.554 0.041 0.000 2.888 61 T HA 0.340 4.691 4.350 0.003 0.000 0.288 61 T C 0.945 175.652 174.700 0.012 0.000 1.063 61 T CA 0.080 62.181 62.100 0.003 0.000 1.010 61 T CB 1.571 70.427 68.868 -0.021 0.000 1.214 61 T HN 0.755 nan 8.240 nan 0.000 0.533 62 T N -1.547 113.000 114.554 -0.011 0.000 3.163 62 T HA 0.033 4.384 4.350 0.003 0.000 0.260 62 T C 1.508 176.207 174.700 -0.001 0.000 1.156 62 T CA 0.625 62.717 62.100 -0.013 0.000 1.072 62 T CB -0.648 68.200 68.868 -0.034 0.000 0.937 62 T HN 0.470 nan 8.240 nan 0.000 0.528 63 S N 1.099 116.802 115.700 0.005 0.000 2.548 63 S HA 0.133 4.604 4.470 0.003 0.000 0.215 63 S C 0.341 174.963 174.600 0.037 0.000 0.976 63 S CA -0.291 57.915 58.200 0.010 0.000 0.908 63 S CB -0.010 63.188 63.200 -0.003 0.000 0.781 63 S HN 0.567 nan 8.310 nan 0.000 0.519 64 D N 1.273 121.713 120.400 0.067 0.000 2.312 64 D HA 0.417 5.058 4.640 0.003 0.000 0.248 64 D C -0.300 176.053 176.300 0.089 0.000 1.086 64 D CA -0.082 53.999 54.000 0.136 0.000 0.948 64 D CB 1.560 42.520 40.800 0.266 0.000 1.162 64 D HN -0.092 nan 8.370 nan 0.000 0.446 65 V N 1.110 121.074 119.914 0.083 0.000 2.628 65 V HA 0.272 4.394 4.120 0.003 0.000 0.306 65 V C 0.062 176.154 176.094 -0.004 0.000 1.045 65 V CA -0.878 61.441 62.300 0.031 0.000 0.905 65 V CB 2.210 34.047 31.823 0.023 0.000 0.997 65 V HN 0.230 nan 8.190 nan 0.000 0.436 66 V N 4.867 124.779 119.914 -0.004 0.000 2.383 66 V HA 0.367 4.488 4.120 0.003 0.000 0.275 66 V C -0.151 175.943 176.094 -0.000 0.000 1.036 66 V CA -0.379 61.915 62.300 -0.009 0.000 0.889 66 V CB 1.684 33.518 31.823 0.018 0.000 0.985 66 V HN 0.612 nan 8.190 nan 0.000 0.459 67 V N 5.138 125.043 119.914 -0.015 0.000 2.347 67 V HA 0.747 4.868 4.120 0.003 0.000 0.280 67 V C 0.429 176.549 176.094 0.043 0.000 1.021 67 V CA -0.396 61.899 62.300 -0.007 0.000 0.847 67 V CB 1.311 33.094 31.823 -0.067 0.000 0.990 67 V HN 0.955 nan 8.190 nan 0.000 0.444 68 A N 3.364 126.224 122.820 0.067 0.000 2.320 68 A HA 0.800 5.122 4.320 0.003 0.000 0.334 68 A C 1.070 178.711 177.584 0.096 0.000 1.147 68 A CA 0.017 52.116 52.037 0.103 0.000 0.820 68 A CB 1.152 20.225 19.000 0.121 0.000 1.218 68 A HN 2.011 nan 8.150 nan 0.000 0.482 69 G N 0.036 108.900 108.800 0.107 0.000 2.160 69 G HA2 -0.206 3.756 3.960 0.003 0.000 0.251 69 G HA3 -0.206 3.756 3.960 0.003 0.000 0.251 69 G C 0.046 175.022 174.900 0.127 0.000 1.008 69 G CA 0.722 45.877 45.100 0.093 0.000 0.724 69 G HN 1.079 nan 8.290 nan 0.000 0.514 70 E N -1.282 119.029 120.200 0.184 0.000 2.214 70 E HA 0.718 5.070 4.350 0.003 0.000 0.274 70 E C 0.558 177.421 176.600 0.438 0.000 0.977 70 E CA -1.035 55.497 56.400 0.220 0.000 0.827 70 E CB 0.711 30.460 29.700 0.082 0.000 1.130 70 E HN 0.242 nan 8.360 nan 0.000 0.394 71 F N 2.599 122.691 119.950 0.237 0.000 2.463 71 F HA 0.294 4.822 4.527 0.002 0.000 0.271 71 F C -0.155 175.857 175.800 0.353 0.000 0.888 71 F CA -0.053 58.115 58.000 0.280 0.000 1.149 71 F CB 0.611 39.678 39.000 0.112 0.000 1.071 71 F HN 0.416 nan 8.300 nan 0.000 0.802 72 D N 1.288 121.637 120.400 -0.085 0.000 2.427 72 D HA 0.194 4.835 4.640 0.003 0.000 0.226 72 D C 0.294 176.529 176.300 -0.107 0.000 1.076 72 D CA -0.061 53.808 54.000 -0.219 0.000 0.849 72 D CB 1.538 42.274 40.800 -0.106 0.000 1.052 72 D HN 0.418 nan 8.370 nan 0.000 0.515 73 Q N 1.900 121.585 119.800 -0.192 0.000 2.500 73 Q HA 0.039 4.381 4.340 0.003 0.000 0.213 73 Q C 1.415 177.330 176.000 -0.142 0.000 0.974 73 Q CA 0.625 56.278 55.803 -0.250 0.000 0.918 73 Q CB 0.467 28.938 28.738 -0.445 0.000 0.980 73 Q HN 0.528 nan 8.270 nan 0.000 0.505 74 G N 0.154 108.895 108.800 -0.097 0.000 3.126 74 G HA2 0.009 3.971 3.960 0.003 0.000 0.224 74 G HA3 0.009 3.971 3.960 0.003 0.000 0.224 74 G C 0.232 175.117 174.900 -0.027 0.000 1.142 74 G CA -0.211 44.856 45.100 -0.055 0.000 0.759 74 G HN 0.138 nan 8.290 nan 0.000 0.550 75 S N 0.234 115.924 115.700 -0.016 0.000 2.562 75 S HA 0.393 4.865 4.470 0.003 0.000 0.275 75 S C 1.544 176.148 174.600 0.007 0.000 1.281 75 S CA 0.261 58.468 58.200 0.011 0.000 1.045 75 S CB 1.355 64.582 63.200 0.046 0.000 0.962 75 S HN 0.299 nan 8.310 nan 0.000 0.503 76 S N 2.040 117.747 115.700 0.011 0.000 2.524 76 S HA 0.071 4.542 4.470 0.003 0.000 0.215 76 S C 1.048 175.657 174.600 0.014 0.000 0.986 76 S CA 0.313 58.518 58.200 0.008 0.000 0.911 76 S CB -0.066 63.137 63.200 0.006 0.000 0.805 76 S HN 0.778 nan 8.310 nan 0.000 0.501 77 S N 0.333 116.046 115.700 0.023 0.000 2.575 77 S HA 0.329 4.800 4.470 0.003 0.000 0.237 77 S C -0.103 174.517 174.600 0.032 0.000 0.975 77 S CA -0.667 57.547 58.200 0.024 0.000 0.960 77 S CB -0.204 63.010 63.200 0.024 0.000 0.822 77 S HN 0.485 nan 8.310 nan 0.000 0.472 78 E N 1.799 122.023 120.200 0.039 0.000 2.301 78 E HA 0.273 4.624 4.350 0.003 0.000 0.275 78 E C -0.469 176.154 176.600 0.038 0.000 1.030 78 E CA -0.677 55.754 56.400 0.050 0.000 0.852 78 E CB 0.652 30.398 29.700 0.076 0.000 1.060 78 E HN -0.047 nan 8.360 nan 0.000 0.401 79 K N 4.850 125.273 120.400 0.037 0.000 2.184 79 K HA 0.196 4.517 4.320 0.003 0.000 0.259 79 K C -0.360 176.264 176.600 0.040 0.000 1.119 79 K CA -0.187 56.120 56.287 0.032 0.000 0.991 79 K CB -0.682 31.834 32.500 0.028 0.000 1.522 79 K HN 0.530 nan 8.250 nan 0.000 0.405 80 I N -0.569 120.023 120.570 0.037 0.000 2.924 80 I HA 0.403 4.575 4.170 0.003 0.000 0.316 80 I C -0.435 175.705 176.117 0.037 0.000 1.014 80 I CA -1.028 60.297 61.300 0.042 0.000 1.106 80 I CB 1.391 39.410 38.000 0.032 0.000 1.311 80 I HN 0.209 nan 8.210 nan 0.000 0.502 81 Q N 2.483 122.310 119.800 0.045 0.000 2.333 81 Q HA 0.423 4.764 4.340 0.003 0.000 0.268 81 Q C -1.350 174.669 176.000 0.032 0.000 1.007 81 Q CA -0.699 55.130 55.803 0.043 0.000 0.810 81 Q CB 2.416 31.191 28.738 0.062 0.000 1.264 81 Q HN 0.476 nan 8.270 nan 0.000 0.452 82 K N 3.570 123.982 120.400 0.020 0.000 2.268 82 K HA 0.384 4.706 4.320 0.003 0.000 0.276 82 K C -0.840 175.768 176.600 0.013 0.000 1.080 82 K CA -0.176 56.118 56.287 0.012 0.000 0.910 82 K CB 0.660 33.163 32.500 0.005 0.000 1.163 82 K HN 0.381 nan 8.250 nan 0.000 0.465 83 L N 3.317 124.549 121.223 0.015 0.000 2.307 83 L HA 0.407 4.749 4.340 0.003 0.000 0.284 83 L C 0.043 176.914 176.870 0.003 0.000 1.023 83 L CA -0.964 53.883 54.840 0.011 0.000 0.810 83 L CB 1.202 43.273 42.059 0.021 0.000 1.231 83 L HN 0.346 nan 8.230 nan 0.000 0.423 84 K N 3.034 123.431 120.400 -0.006 0.000 2.154 84 K HA 0.535 4.856 4.320 0.003 0.000 0.264 84 K C -0.709 175.877 176.600 -0.023 0.000 1.008 84 K CA -0.380 55.901 56.287 -0.010 0.000 0.937 84 K CB 1.385 33.877 32.500 -0.013 0.000 1.002 84 K HN 0.410 nan 8.250 nan 0.000 0.469 85 I N 2.029 122.586 120.570 -0.022 0.000 2.336 85 I HA 0.102 4.274 4.170 0.003 0.000 0.292 85 I C 0.838 176.922 176.117 -0.054 0.000 0.991 85 I CA -0.082 61.196 61.300 -0.037 0.000 1.227 85 I CB 1.774 39.766 38.000 -0.014 0.000 1.366 85 I HN 0.802 nan 8.210 nan 0.000 0.466 86 A N 6.083 128.854 122.820 -0.082 0.000 1.911 86 A HA 0.181 4.502 4.320 0.003 0.000 0.212 86 A C 0.976 178.500 177.584 -0.102 0.000 1.189 86 A CA 1.126 53.113 52.037 -0.084 0.000 0.639 86 A CB 0.323 19.266 19.000 -0.095 0.000 0.839 86 A HN 0.589 nan 8.150 nan 0.000 0.449 87 K N -0.573 119.751 120.400 -0.126 0.000 2.551 87 K HA 0.530 4.852 4.320 0.003 0.000 0.269 87 K C -2.104 174.370 176.600 -0.209 0.000 0.949 87 K CA -0.406 55.747 56.287 -0.223 0.000 0.849 87 K CB 2.277 34.567 32.500 -0.349 0.000 1.411 87 K HN -0.027 nan 8.250 nan 0.000 0.432 88 V N 3.777 123.523 119.914 -0.280 0.000 2.370 88 V HA 0.469 4.591 4.120 0.003 0.000 0.283 88 V C -0.726 175.225 176.094 -0.238 0.000 1.023 88 V CA -0.660 61.563 62.300 -0.129 0.000 0.857 88 V CB 0.723 32.508 31.823 -0.064 0.000 0.985 88 V HN 0.516 nan 8.190 nan 0.000 0.443 89 F N 3.763 123.782 119.950 0.114 0.000 2.307 89 F HA 0.444 4.973 4.527 0.002 0.000 0.369 89 F C 0.499 176.347 175.800 0.081 0.000 1.076 89 F CA -0.550 57.523 58.000 0.122 0.000 1.149 89 F CB 1.106 40.225 39.000 0.199 0.000 1.410 89 F HN 0.341 nan 8.300 nan 0.000 0.481 90 K N 2.696 123.201 120.400 0.175 0.000 2.297 90 K HA 0.101 4.422 4.320 0.003 0.000 0.286 90 K C 0.357 177.046 176.600 0.148 0.000 1.053 90 K CA -0.542 55.814 56.287 0.115 0.000 0.940 90 K CB 0.467 33.018 32.500 0.085 0.000 1.019 90 K HN 0.399 nan 8.250 nan 0.000 0.475 91 N N 2.371 121.146 118.700 0.126 0.000 2.411 91 N HA -0.099 4.643 4.740 0.003 0.000 0.265 91 N C 0.699 176.305 175.510 0.160 0.000 1.266 91 N CA 0.439 53.569 53.050 0.132 0.000 0.889 91 N CB 0.826 39.382 38.487 0.116 0.000 1.069 91 N HN 0.727 nan 8.380 nan 0.000 0.476 92 S N 3.428 119.206 115.700 0.130 0.000 2.440 92 S HA -0.124 4.347 4.470 0.003 0.000 0.238 92 S C 1.209 175.873 174.600 0.106 0.000 1.010 92 S CA 0.933 59.202 58.200 0.114 0.000 0.972 92 S CB 0.050 63.302 63.200 0.087 0.000 0.774 92 S HN 0.497 nan 8.310 nan 0.000 0.501 93 K N 0.387 120.852 120.400 0.108 0.000 2.487 93 K HA 0.240 4.562 4.320 0.003 0.000 0.192 93 K C 0.134 176.805 176.600 0.119 0.000 1.027 93 K CA -0.212 56.128 56.287 0.088 0.000 1.054 93 K CB -0.421 32.120 32.500 0.069 0.000 0.824 93 K HN 0.592 nan 8.250 nan 0.000 0.510 94 Y N 2.171 122.496 120.300 0.041 0.000 2.632 94 Y HA 0.037 4.589 4.550 0.003 0.000 0.329 94 Y C -0.163 175.760 175.900 0.038 0.000 1.174 94 Y CA -0.743 57.384 58.100 0.045 0.000 1.469 94 Y CB 0.117 38.611 38.460 0.058 0.000 1.242 94 Y HN -0.020 nan 8.280 nan 0.000 0.540 95 N N 4.006 122.396 118.700 -0.517 0.000 2.546 95 N HA 0.045 4.787 4.740 0.003 0.000 0.238 95 N C 0.389 175.430 175.510 -0.782 0.000 0.984 95 N CA 0.335 53.095 53.050 -0.483 0.000 0.935 95 N CB 1.083 39.447 38.487 -0.206 0.000 1.122 95 N HN 0.779 nan 8.380 nan 0.000 0.510 96 S N 3.000 118.206 115.700 -0.822 0.000 2.507 96 S HA -0.086 4.385 4.470 0.003 0.000 0.235 96 S C 1.570 176.046 174.600 -0.207 0.000 0.988 96 S CA 0.471 58.350 58.200 -0.535 0.000 0.944 96 S CB -0.020 63.054 63.200 -0.210 0.000 0.762 96 S HN 0.461 nan 8.310 nan 0.000 0.526 97 L N 1.911 123.025 121.223 -0.181 0.000 2.270 97 L HA 0.142 4.484 4.340 0.003 0.000 0.210 97 L C 2.659 179.483 176.870 -0.077 0.000 1.104 97 L CA 1.621 56.403 54.840 -0.096 0.000 0.804 97 L CB -0.581 41.433 42.059 -0.076 0.000 0.937 97 L HN 0.656 nan 8.230 nan 0.000 0.450 98 T N -4.874 109.623 114.554 -0.096 0.000 3.010 98 T HA 0.252 4.604 4.350 0.003 0.000 0.257 98 T C 0.998 175.680 174.700 -0.030 0.000 1.020 98 T CA -0.176 61.891 62.100 -0.055 0.000 0.938 98 T CB 0.045 68.885 68.868 -0.046 0.000 1.049 98 T HN 0.102 nan 8.240 nan 0.000 0.522 99 I N 1.136 121.682 120.570 -0.039 0.000 5.998 99 I HA -0.241 3.930 4.170 0.003 0.000 0.126 99 I C 0.180 176.389 176.117 0.152 0.000 1.819 99 I CA 0.170 61.533 61.300 0.105 0.000 2.045 99 I CB -2.230 35.819 38.000 0.080 0.000 3.421 99 I HN 0.541 nan 8.210 nan 0.000 0.171 100 N N 2.451 121.192 118.700 0.068 0.000 2.524 100 N HA 0.181 4.923 4.740 0.003 0.000 0.283 100 N C 0.447 176.074 175.510 0.194 0.000 1.142 100 N CA -0.281 52.826 53.050 0.094 0.000 0.984 100 N CB 0.550 39.056 38.487 0.031 0.000 1.155 100 N HN 0.277 nan 8.380 nan 0.000 0.467 101 N N 1.835 120.637 118.700 0.170 0.000 2.756 101 N HA -0.191 4.550 4.740 0.003 0.000 0.248 101 N C -1.275 174.386 175.510 0.252 0.000 1.062 101 N CA 0.554 53.710 53.050 0.175 0.000 0.696 101 N CB -0.990 37.589 38.487 0.154 0.000 0.946 101 N HN 0.664 nan 8.380 nan 0.000 0.548 102 D N 1.345 121.873 120.400 0.214 0.000 2.600 102 D HA 0.355 4.997 4.640 0.003 0.000 0.226 102 D C 0.047 176.333 176.300 -0.024 0.000 1.119 102 D CA 0.164 54.220 54.000 0.094 0.000 1.051 102 D CB -0.209 40.703 40.800 0.187 0.000 1.106 102 D HN 0.489 nan 8.370 nan 0.000 0.491 103 I N 0.911 121.442 120.570 -0.065 0.000 2.692 103 I HA 0.339 4.511 4.170 0.003 0.000 0.293 103 I C -1.284 174.808 176.117 -0.043 0.000 1.200 103 I CA -0.356 60.918 61.300 -0.043 0.000 1.036 103 I CB 2.190 40.190 38.000 -0.000 0.000 1.258 103 I HN -0.082 nan 8.210 nan 0.000 0.421 104 T N 7.287 121.831 114.554 -0.017 0.000 2.916 104 T HA 0.536 4.888 4.350 0.003 0.000 0.298 104 T C -0.855 173.917 174.700 0.119 0.000 1.031 104 T CA -0.417 61.711 62.100 0.046 0.000 0.993 104 T CB 1.701 70.572 68.868 0.004 0.000 1.045 104 T HN 0.350 nan 8.240 nan 0.000 0.454 105 L N 3.668 125.030 121.223 0.232 0.000 2.309 105 L HA 0.625 4.967 4.340 0.003 0.000 0.282 105 L C -0.794 176.364 176.870 0.480 0.000 1.036 105 L CA -0.875 54.173 54.840 0.348 0.000 0.806 105 L CB 1.174 43.432 42.059 0.333 0.000 1.220 105 L HN 0.386 nan 8.230 nan 0.000 0.429 106 L N 3.854 125.320 121.223 0.405 0.000 2.333 106 L HA 0.467 4.809 4.340 0.003 0.000 0.280 106 L C -0.318 176.600 176.870 0.081 0.000 1.004 106 L CA -0.604 54.381 54.840 0.243 0.000 0.820 106 L CB 1.804 43.937 42.059 0.123 0.000 1.247 106 L HN 0.486 nan 8.230 nan 0.000 0.416 107 K N 4.356 124.649 120.400 -0.179 0.000 2.234 107 K HA 0.504 4.826 4.320 0.003 0.000 0.277 107 K C -0.747 175.639 176.600 -0.357 0.000 1.038 107 K CA -0.531 55.318 56.287 -0.730 0.000 0.888 107 K CB 0.811 32.775 32.500 -0.893 0.000 1.091 107 K HN 0.522 nan 8.250 nan 0.000 0.467 108 L N 3.904 124.933 121.223 -0.323 0.000 2.416 108 L HA 0.049 4.391 4.340 0.003 0.000 0.272 108 L C 1.596 178.372 176.870 -0.156 0.000 1.161 108 L CA -0.279 54.462 54.840 -0.165 0.000 0.845 108 L CB 1.280 43.277 42.059 -0.105 0.000 1.119 108 L HN 0.872 nan 8.230 nan 0.000 0.464 109 S N 0.048 115.688 115.700 -0.099 0.000 2.428 109 S HA -0.075 4.396 4.470 0.003 0.000 0.230 109 S C 0.875 175.436 174.600 -0.064 0.000 1.014 109 S CA 0.489 58.641 58.200 -0.079 0.000 0.957 109 S CB 0.001 63.168 63.200 -0.054 0.000 0.784 109 S HN 0.711 nan 8.310 nan 0.000 0.499 110 T N 1.431 115.952 114.554 -0.056 0.000 2.840 110 T HA 0.667 5.018 4.350 0.003 0.000 0.287 110 T C -0.359 174.315 174.700 -0.043 0.000 0.991 110 T CA -0.451 61.624 62.100 -0.041 0.000 0.964 110 T CB 1.085 69.939 68.868 -0.023 0.000 0.954 110 T HN 0.496 nan 8.240 nan 0.000 0.438 111 A N 3.899 126.688 122.820 -0.052 0.000 2.511 111 A HA 0.626 4.948 4.320 0.003 0.000 0.242 111 A C 0.968 178.532 177.584 -0.033 0.000 1.069 111 A CA 0.017 52.018 52.037 -0.061 0.000 0.763 111 A CB -0.319 18.631 19.000 -0.083 0.000 1.001 111 A HN 1.276 nan 8.150 nan 0.000 0.498 112 A N 2.372 125.187 122.820 -0.008 0.000 2.407 112 A HA 0.498 4.819 4.320 0.003 0.000 0.248 112 A C 0.753 178.361 177.584 0.039 0.000 1.082 112 A CA 0.386 52.468 52.037 0.075 0.000 0.785 112 A CB 0.164 19.297 19.000 0.222 0.000 1.020 112 A HN 1.335 nan 8.150 nan 0.000 0.489 113 S N 1.647 117.418 115.700 0.118 0.000 2.420 113 S HA 0.553 5.024 4.470 0.003 0.000 0.313 113 S C -0.541 174.240 174.600 0.301 0.000 1.079 113 S CA -0.596 57.672 58.200 0.114 0.000 1.104 113 S CB -0.517 62.730 63.200 0.079 0.000 0.969 113 S HN 0.362 nan 8.310 nan 0.000 0.471 114 F N 3.746 123.723 119.950 0.045 0.000 2.471 114 F HA 0.435 4.963 4.527 0.002 0.000 0.353 114 F C 1.365 177.188 175.800 0.037 0.000 1.113 114 F CA -0.661 57.369 58.000 0.050 0.000 1.262 114 F CB 0.752 39.787 39.000 0.059 0.000 1.146 114 F HN 0.733 nan 8.300 nan 0.000 0.578 115 S N 1.793 117.593 115.700 0.167 0.000 2.929 115 S HA 0.276 4.747 4.470 0.003 0.000 0.311 115 S C 0.391 175.000 174.600 0.015 0.000 1.213 115 S CA -0.801 57.448 58.200 0.082 0.000 0.908 115 S CB 1.530 64.770 63.200 0.066 0.000 1.287 115 S HN 0.497 nan 8.310 nan 0.000 0.594 116 Q N 0.617 120.414 119.800 -0.005 0.000 2.170 116 Q HA -0.050 4.292 4.340 0.003 0.000 0.203 116 Q C 1.577 177.531 176.000 -0.075 0.000 0.976 116 Q CA 1.940 57.718 55.803 -0.041 0.000 0.858 116 Q CB -0.449 28.263 28.738 -0.044 0.000 0.907 116 Q HN 0.923 nan 8.270 nan 0.000 0.433 117 T N -3.627 110.892 114.554 -0.059 0.000 3.069 117 T HA 0.289 4.641 4.350 0.003 0.000 0.252 117 T C 0.210 174.867 174.700 -0.072 0.000 1.053 117 T CA -0.274 61.780 62.100 -0.076 0.000 0.964 117 T CB 0.455 69.299 68.868 -0.041 0.000 1.005 117 T HN -0.132 nan 8.240 nan 0.000 0.532 118 V N 2.197 122.064 119.914 -0.079 0.000 2.567 118 V HA 0.727 4.849 4.120 0.003 0.000 0.298 118 V C -0.570 175.286 176.094 -0.396 0.000 1.047 118 V CA -0.535 61.701 62.300 -0.107 0.000 0.880 118 V CB 1.553 33.410 31.823 0.055 0.000 1.009 118 V HN 0.686 nan 8.190 nan 0.000 0.429 119 S N 3.106 118.470 115.700 -0.560 0.000 2.661 119 S HA 0.937 5.409 4.470 0.003 0.000 0.268 119 S C -0.569 173.739 174.600 -0.485 0.000 1.162 119 S CA -0.347 57.241 58.200 -1.021 0.000 0.817 119 S CB 1.804 64.743 63.200 -0.436 0.000 1.141 119 S HN 1.440 nan 8.310 nan 0.000 0.477 120 A N 0.268 122.914 122.820 -0.290 0.000 2.303 120 A HA 0.818 5.140 4.320 0.003 0.000 0.317 120 A C -0.045 177.565 177.584 0.043 0.000 1.149 120 A CA -0.732 51.345 52.037 0.066 0.000 0.822 120 A CB 1.029 20.147 19.000 0.196 0.000 1.131 120 A HN 1.406 nan 8.150 nan 0.000 0.493 121 V N 1.377 121.176 119.914 -0.191 0.000 2.863 121 V HA 0.426 4.548 4.120 0.003 0.000 0.307 121 V C 0.199 176.070 176.094 -0.371 0.000 1.061 121 V CA -0.601 61.243 62.300 -0.760 0.000 1.024 121 V CB 1.171 32.178 31.823 -1.360 0.000 1.049 121 V HN 1.038 nan 8.190 nan 0.000 0.471 122 C N 4.956 124.044 119.300 -0.354 0.000 2.443 122 C HA 0.556 5.018 4.460 0.003 0.000 0.369 122 C C 0.112 175.002 174.990 -0.167 0.000 1.241 122 C CA -0.752 58.159 59.018 -0.178 0.000 2.413 122 C CB 0.236 27.909 27.740 -0.112 0.000 2.451 122 C HN 0.754 nan 8.230 nan 0.000 0.595 123 L N 3.535 124.699 121.223 -0.098 0.000 2.325 123 L HA 0.515 4.857 4.340 0.003 0.000 0.278 123 L C -1.613 175.241 176.870 -0.026 0.000 1.023 123 L CA -1.066 53.727 54.840 -0.078 0.000 0.811 123 L CB 1.326 43.342 42.059 -0.071 0.000 1.249 123 L HN 0.599 nan 8.230 nan 0.000 0.431 124 P HA 0.307 nan 4.420 nan 0.000 0.279 124 P C -0.803 176.528 177.300 0.050 0.000 1.276 124 P CA -0.539 62.616 63.100 0.092 0.000 0.801 124 P CB 1.170 33.011 31.700 0.235 0.000 1.127 125 S N -0.544 115.185 115.700 0.050 0.000 2.601 125 S HA 0.328 4.800 4.470 0.003 0.000 0.271 125 S C 1.496 176.113 174.600 0.028 0.000 1.305 125 S CA -0.027 58.184 58.200 0.017 0.000 1.022 125 S CB 0.959 64.158 63.200 -0.000 0.000 0.940 125 S HN 0.599 nan 8.310 nan 0.000 0.525 126 A N 1.709 124.535 122.820 0.011 0.000 2.131 126 A HA -0.071 4.251 4.320 0.003 0.000 0.220 126 A C 1.863 179.457 177.584 0.016 0.000 1.158 126 A CA 1.619 53.665 52.037 0.014 0.000 0.665 126 A CB -0.591 18.410 19.000 0.001 0.000 0.795 126 A HN 0.810 nan 8.150 nan 0.000 0.460 127 S N -0.658 115.043 115.700 0.003 0.000 2.572 127 S HA 0.166 4.638 4.470 0.003 0.000 0.228 127 S C -0.331 174.249 174.600 -0.034 0.000 0.963 127 S CA -0.514 57.679 58.200 -0.012 0.000 0.939 127 S CB -0.169 63.019 63.200 -0.021 0.000 0.804 127 S HN 0.323 nan 8.310 nan 0.000 0.480 128 D N 2.784 123.171 120.400 -0.022 0.000 2.382 128 D HA 0.387 5.028 4.640 0.003 0.000 0.245 128 D C -0.680 175.510 176.300 -0.184 0.000 1.120 128 D CA 0.361 54.287 54.000 -0.123 0.000 0.890 128 D CB 0.989 41.763 40.800 -0.044 0.000 1.201 128 D HN 0.311 nan 8.370 nan 0.000 0.433 129 D N 0.682 120.843 120.400 -0.399 0.000 2.308 129 D HA 0.321 4.963 4.640 0.003 0.000 0.242 129 D C -1.388 174.560 176.300 -0.586 0.000 1.059 129 D CA -0.517 53.299 54.000 -0.307 0.000 0.830 129 D CB 0.390 41.080 40.800 -0.184 0.000 1.161 129 D HN 0.067 nan 8.370 nan 0.000 0.494 130 F N 2.548 122.492 119.950 -0.011 0.000 2.532 130 F HA 0.529 5.058 4.527 0.003 0.000 0.365 130 F C 0.619 176.415 175.800 -0.007 0.000 1.112 130 F CA -0.990 57.004 58.000 -0.010 0.000 1.082 130 F CB 1.379 40.371 39.000 -0.013 0.000 1.319 130 F HN 0.372 nan 8.300 nan 0.000 0.457 131 A N 2.086 124.957 122.820 0.085 0.000 2.483 131 A HA 0.605 4.927 4.320 0.003 0.000 0.238 131 A C 0.472 178.096 177.584 0.065 0.000 1.070 131 A CA -0.093 51.975 52.037 0.053 0.000 0.770 131 A CB 0.057 19.068 19.000 0.018 0.000 1.008 131 A HN 0.879 nan 8.150 nan 0.000 0.497 132 A N 0.851 123.698 122.820 0.044 0.000 2.511 132 A HA 0.505 4.827 4.320 0.003 0.000 0.242 132 A C 1.572 179.175 177.584 0.031 0.000 1.069 132 A CA 0.780 52.838 52.037 0.036 0.000 0.763 132 A CB -0.535 18.480 19.000 0.025 0.000 1.001 132 A HN 2.731 nan 8.150 nan 0.000 0.498 133 G N 1.565 110.383 108.800 0.030 0.000 2.254 133 G HA2 -0.201 3.761 3.960 0.003 0.000 0.225 133 G HA3 -0.201 3.761 3.960 0.003 0.000 0.225 133 G C 0.515 175.434 174.900 0.033 0.000 1.003 133 G CA 0.272 45.388 45.100 0.026 0.000 0.622 133 G HN 1.207 nan 8.290 nan 0.000 0.507 134 T N 2.681 117.263 114.554 0.047 0.000 2.928 134 T HA 0.454 4.805 4.350 0.003 0.000 0.305 134 T C 0.455 175.184 174.700 0.048 0.000 1.035 134 T CA 1.059 63.195 62.100 0.060 0.000 1.145 134 T CB 1.136 70.067 68.868 0.104 0.000 0.963 134 T HN 0.267 nan 8.240 nan 0.000 0.545 135 T N 3.893 118.474 114.554 0.045 0.000 2.743 135 T HA 0.432 4.784 4.350 0.003 0.000 0.293 135 T C 0.221 174.942 174.700 0.036 0.000 0.945 135 T CA -0.603 61.517 62.100 0.033 0.000 1.030 135 T CB 0.057 68.945 68.868 0.033 0.000 0.912 135 T HN 0.701 nan 8.240 nan 0.000 0.483 136 C N 2.555 121.862 119.300 0.012 0.000 2.967 136 C HA 0.872 5.334 4.460 0.003 0.000 0.372 136 C C -0.097 174.876 174.990 -0.029 0.000 1.455 136 C CA -0.679 58.336 59.018 -0.007 0.000 1.638 136 C CB 1.577 29.290 27.740 -0.045 0.000 2.096 136 C HN 0.609 nan 8.230 nan 0.000 0.466 137 V N 0.452 120.323 119.914 -0.073 0.000 2.709 137 V HA 0.692 4.813 4.120 0.003 0.000 0.308 137 V C -0.242 175.709 176.094 -0.240 0.000 1.062 137 V CA -0.114 62.093 62.300 -0.155 0.000 0.901 137 V CB 1.908 33.603 31.823 -0.213 0.000 1.003 137 V HN 0.961 nan 8.190 nan 0.000 0.425 138 T N 2.690 117.095 114.554 -0.249 0.000 2.863 138 T HA 0.790 5.142 4.350 0.003 0.000 0.285 138 T C -0.394 174.102 174.700 -0.341 0.000 1.009 138 T CA -0.087 61.866 62.100 -0.246 0.000 0.989 138 T CB 1.503 70.282 68.868 -0.147 0.000 1.004 138 T HN 1.031 nan 8.240 nan 0.000 0.455 139 T N 0.483 114.819 114.554 -0.364 0.000 2.901 139 T HA 0.942 5.293 4.350 0.003 0.000 0.293 139 T C 0.037 174.551 174.700 -0.310 0.000 1.084 139 T CA -0.397 61.441 62.100 -0.436 0.000 1.008 139 T CB 1.686 70.133 68.868 -0.702 0.000 1.170 139 T HN 1.201 nan 8.240 nan 0.000 0.509 140 G N -0.670 107.898 108.800 -0.387 0.000 2.321 140 G HA2 0.341 4.303 3.960 0.003 0.000 0.298 140 G HA3 0.341 4.303 3.960 0.003 0.000 0.298 140 G C -1.440 173.248 174.900 -0.354 0.000 1.385 140 G CA -0.865 44.059 45.100 -0.293 0.000 0.856 140 G HN 0.697 nan 8.290 nan 0.000 0.584 141 W N 1.286 122.470 121.300 -0.193 0.000 2.862 141 W HA 0.422 5.083 4.660 0.002 0.000 0.426 141 W C 1.023 177.410 176.519 -0.220 0.000 0.950 141 W CA -0.190 56.965 57.345 -0.316 0.000 2.150 141 W CB 1.008 30.071 29.460 -0.662 0.000 1.161 141 W HN 0.837 nan 8.180 nan 0.000 0.696 142 G N 0.722 109.581 108.800 0.099 0.000 2.651 142 G HA2 0.337 4.299 3.960 0.003 0.000 0.260 142 G HA3 0.337 4.299 3.960 0.003 0.000 0.260 142 G C 0.020 174.970 174.900 0.083 0.000 1.216 142 G CA -0.715 44.454 45.100 0.115 0.000 0.913 142 G HN 0.000 nan 8.290 nan 0.000 0.535 143 L N 0.141 121.428 121.223 0.106 0.000 2.578 143 L HA -0.004 4.338 4.340 0.003 0.000 0.279 143 L C 2.040 178.956 176.870 0.076 0.000 1.227 143 L CA 0.457 55.358 54.840 0.101 0.000 0.900 143 L CB 0.511 42.659 42.059 0.149 0.000 1.144 143 L HN 0.811 nan 8.230 nan 0.000 0.496 144 T N -0.228 114.360 114.554 0.057 0.000 3.065 144 T HA 0.178 4.530 4.350 0.003 0.000 0.252 144 T C 0.618 175.349 174.700 0.051 0.000 1.099 144 T CA -0.042 62.082 62.100 0.040 0.000 1.063 144 T CB 0.194 69.076 68.868 0.023 0.000 0.948 144 T HN 0.576 nan 8.240 nan 0.000 0.506 145 R N -0.368 120.174 120.500 0.070 0.000 2.566 145 R HA 0.541 4.882 4.340 0.003 0.000 0.271 145 R C -1.809 174.561 176.300 0.117 0.000 1.071 145 R CA -0.812 55.335 56.100 0.079 0.000 0.915 145 R CB 1.299 31.624 30.300 0.042 0.000 1.228 145 R HN 0.218 nan 8.270 nan 0.000 0.449 146 Y N 0.000 120.314 120.300 0.024 0.000 2.660 146 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 146 Y CA 0.000 58.117 58.100 0.028 0.000 1.940 146 Y CB 0.000 38.476 38.460 0.026 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758