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 3gft_1_E DATA FIRST_RESID -2 DATA SEQUENCE FQGMTEYKLV VVGAGGVGKS ALTIQLIQNH FVDEYDPTIE DSYRKQVVID DATA SEQUENCE GETCLLDILD TAGXXXXXXX RDQYMRTGEG FLCVFAINNT KSFEDIHHYR DATA SEQUENCE EQIKRVKDSE DVPMVLVGNK CDLPSRTVDT KQAQDLARSY GIPFIETSAK DATA SEQUENCE TRQGVDDAFY TLVREIRKHK 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 -2 F HA 0.000 nan 4.527 nan 0.000 0.279 -2 F C 0.000 175.794 175.800 -0.010 0.000 0.967 -2 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 -2 F CB 0.000 38.996 39.000 -0.007 0.000 1.145 -1 Q N 4.562 123.977 119.800 -0.642 0.000 2.188 -1 Q HA 0.534 4.874 4.340 0.000 0.000 0.212 -1 Q C 0.540 176.155 176.000 -0.641 0.000 0.846 -1 Q CA 0.049 55.574 55.803 -0.464 0.000 0.989 -1 Q CB 1.368 29.960 28.738 -0.243 0.000 1.114 -1 Q HN 0.997 nan 8.270 nan 0.000 0.488 0 G N 1.917 109.885 108.800 -1.387 0.000 2.440 0 G HA2 -0.109 3.851 3.960 0.000 0.000 0.684 0 G HA3 -0.109 3.851 3.960 0.000 0.000 0.684 0 G C -0.299 174.239 174.900 -0.604 0.000 1.309 0 G CA -0.723 43.856 45.100 -0.867 0.000 0.931 0 G HN 0.146 nan 8.290 nan 0.000 0.612 1 M N 0.626 120.172 119.600 -0.090 0.000 2.219 1 M HA 0.291 4.771 4.480 0.000 0.000 0.340 1 M C 0.239 176.522 176.300 -0.029 0.000 1.135 1 M CA 0.876 56.222 55.300 0.076 0.000 0.976 1 M CB -0.987 31.668 32.600 0.092 0.000 1.713 1 M HN 0.743 nan 8.290 nan 0.000 0.457 2 T N 3.734 118.297 114.554 0.015 0.000 2.919 2 T HA 0.180 4.530 4.350 0.000 0.000 0.302 2 T C 0.001 174.581 174.700 -0.199 0.000 1.031 2 T CA -0.155 61.868 62.100 -0.128 0.000 1.127 2 T CB 0.405 69.184 68.868 -0.148 0.000 0.952 2 T HN 0.712 nan 8.240 nan 0.000 0.540 3 E N 1.547 121.557 120.200 -0.318 0.000 2.179 3 E HA 0.403 4.753 4.350 0.000 0.000 0.275 3 E C -1.538 174.790 176.600 -0.453 0.000 0.945 3 E CA -0.724 55.531 56.400 -0.242 0.000 0.792 3 E CB 0.776 30.396 29.700 -0.132 0.000 1.125 3 E HN 0.578 nan 8.360 nan 0.000 0.397 4 Y N 2.676 122.985 120.300 0.014 0.000 2.338 4 Y HA 0.299 4.849 4.550 0.000 0.000 0.333 4 Y C -0.342 175.562 175.900 0.007 0.000 0.968 4 Y CA -1.142 56.967 58.100 0.015 0.000 1.123 4 Y CB 1.514 39.989 38.460 0.025 0.000 1.165 4 Y HN 0.205 nan 8.280 nan 0.000 0.452 5 K N 5.703 126.169 120.400 0.110 0.000 2.263 5 K HA 0.421 4.741 4.320 0.000 0.000 0.282 5 K C -0.869 175.718 176.600 -0.022 0.000 1.089 5 K CA -0.119 56.191 56.287 0.038 0.000 0.907 5 K CB 0.770 33.274 32.500 0.007 0.000 1.148 5 K HN 0.673 nan 8.250 nan 0.000 0.470 6 L N 2.631 123.849 121.223 -0.008 0.000 2.329 6 L HA 0.538 4.878 4.340 0.000 0.000 0.279 6 L C -0.182 176.615 176.870 -0.123 0.000 1.014 6 L CA -1.349 53.445 54.840 -0.076 0.000 0.814 6 L CB 1.767 43.871 42.059 0.075 0.000 1.257 6 L HN 0.105 nan 8.230 nan 0.000 0.424 7 V N 3.037 122.777 119.914 -0.290 0.000 2.540 7 V HA 0.444 4.564 4.120 0.000 0.000 0.302 7 V C -0.172 175.882 176.094 -0.067 0.000 1.035 7 V CA -0.713 61.473 62.300 -0.190 0.000 0.873 7 V CB 2.345 34.043 31.823 -0.208 0.000 0.992 7 V HN 0.433 nan 8.190 nan 0.000 0.428 8 V N 5.463 125.361 119.914 -0.028 0.000 2.384 8 V HA 0.699 4.819 4.120 0.000 0.000 0.287 8 V C -0.052 176.024 176.094 -0.030 0.000 1.020 8 V CA -0.411 61.873 62.300 -0.026 0.000 0.850 8 V CB 1.531 33.348 31.823 -0.010 0.000 0.987 8 V HN 0.807 nan 8.190 nan 0.000 0.436 9 V N 2.044 121.929 119.914 -0.048 0.000 3.141 9 V HA 1.165 5.285 4.120 0.000 0.000 0.312 9 V C -0.048 175.816 176.094 -0.384 0.000 1.157 9 V CA -0.034 62.158 62.300 -0.179 0.000 1.041 9 V CB 1.742 33.498 31.823 -0.113 0.000 1.071 9 V HN 1.611 nan 8.190 nan 0.000 0.441 10 G N 0.024 108.362 108.800 -0.770 0.000 2.339 10 G HA2 0.587 4.547 3.960 0.000 0.000 0.381 10 G HA3 0.587 4.547 3.960 0.000 0.000 0.381 10 G C -0.331 174.440 174.900 -0.215 0.000 1.400 10 G CA -0.063 44.647 45.100 -0.651 0.000 1.002 10 G HN 2.150 nan 8.290 nan 0.000 0.633 11 A N -0.415 122.452 122.820 0.077 0.000 2.448 11 A HA 0.667 4.987 4.320 0.000 0.000 0.239 11 A C 1.436 179.096 177.584 0.126 0.000 1.080 11 A CA 0.999 53.161 52.037 0.208 0.000 0.779 11 A CB -0.004 19.136 19.000 0.234 0.000 1.026 11 A HN 2.447 nan 8.150 nan 0.000 0.499 12 G N -0.601 108.288 108.800 0.148 0.000 2.225 12 G HA2 0.496 4.456 3.960 0.000 0.000 0.245 12 G HA3 0.496 4.456 3.960 0.000 0.000 0.245 12 G C 1.221 176.151 174.900 0.050 0.000 1.249 12 G CA 0.541 45.727 45.100 0.144 0.000 0.919 12 G HN 2.371 nan 8.290 nan 0.000 0.486 13 G N 0.191 108.958 108.800 -0.055 0.000 2.157 13 G HA2 -0.220 3.740 3.960 0.000 0.000 0.248 13 G HA3 -0.220 3.740 3.960 0.000 0.000 0.248 13 G C 1.237 176.029 174.900 -0.180 0.000 0.979 13 G CA 0.786 45.682 45.100 -0.341 0.000 0.650 13 G HN 1.960 nan 8.290 nan 0.000 0.529 14 V N -2.384 117.493 119.914 -0.062 0.000 2.871 14 V HA 0.506 4.626 4.120 0.000 0.000 0.256 14 V C 1.899 177.966 176.094 -0.045 0.000 1.082 14 V CA 1.713 63.998 62.300 -0.025 0.000 1.105 14 V CB -0.221 31.618 31.823 0.027 0.000 0.713 14 V HN 2.288 nan 8.190 nan 0.000 0.473 15 G N 0.165 108.936 108.800 -0.049 0.000 2.186 15 G HA2 -0.176 3.784 3.960 0.000 0.000 0.130 15 G HA3 -0.176 3.784 3.960 0.000 0.000 0.130 15 G C 0.422 175.316 174.900 -0.010 0.000 1.031 15 G CA 0.232 45.315 45.100 -0.028 0.000 0.697 15 G HN 0.460 nan 8.290 nan 0.000 0.494 16 K N 0.209 120.607 120.400 -0.004 0.000 2.057 16 K HA -0.022 4.298 4.320 0.000 0.000 0.207 16 K C 2.581 179.190 176.600 0.015 0.000 1.049 16 K CA 1.710 57.999 56.287 0.003 0.000 0.931 16 K CB -0.159 32.344 32.500 0.004 0.000 0.714 16 K HN 0.313 nan 8.250 nan 0.000 0.440 17 S N 0.726 116.440 115.700 0.022 0.000 2.357 17 S HA -0.066 4.404 4.470 0.000 0.000 0.221 17 S C 2.155 176.736 174.600 -0.033 0.000 1.031 17 S CA 1.002 59.207 58.200 0.008 0.000 0.982 17 S CB -0.191 63.043 63.200 0.057 0.000 0.853 17 S HN 0.416 nan 8.310 nan 0.000 0.458 18 A N 1.556 124.363 122.820 -0.022 0.000 1.948 18 A HA -0.099 4.221 4.320 0.000 0.000 0.220 18 A C 2.111 179.701 177.584 0.010 0.000 1.177 18 A CA 1.299 53.315 52.037 -0.034 0.000 0.636 18 A CB -0.831 18.160 19.000 -0.015 0.000 0.815 18 A HN 0.451 nan 8.150 nan 0.000 0.449 19 L N -1.000 120.239 121.223 0.026 0.000 2.017 19 L HA -0.170 4.171 4.340 0.000 0.000 0.208 19 L C 2.839 179.737 176.870 0.046 0.000 1.073 19 L CA 1.910 56.792 54.840 0.070 0.000 0.745 19 L CB -0.794 41.325 42.059 0.101 0.000 0.894 19 L HN 0.376 nan 8.230 nan 0.000 0.432 20 T N -0.084 114.454 114.554 -0.026 0.000 2.821 20 T HA -0.091 4.259 4.350 0.000 0.000 0.267 20 T C 1.905 176.376 174.700 -0.381 0.000 1.046 20 T CA 0.949 62.912 62.100 -0.228 0.000 1.139 20 T CB 0.004 68.674 68.868 -0.330 0.000 0.871 20 T HN 0.099 nan 8.240 nan 0.000 0.454 21 I N 1.272 121.684 120.570 -0.264 0.000 2.353 21 I HA -0.061 4.109 4.170 0.000 0.000 0.248 21 I C 2.563 178.637 176.117 -0.072 0.000 1.119 21 I CA 1.125 62.323 61.300 -0.171 0.000 1.417 21 I CB -1.169 36.801 38.000 -0.050 0.000 1.078 21 I HN 0.231 nan 8.210 nan 0.000 0.421 22 Q N 1.519 121.289 119.800 -0.050 0.000 2.020 22 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 22 Q C 2.193 178.156 176.000 -0.062 0.000 0.982 22 Q CA 1.707 57.503 55.803 -0.011 0.000 0.838 22 Q CB -0.643 28.106 28.738 0.018 0.000 0.899 22 Q HN 0.357 nan 8.270 nan 0.000 0.423 23 L N -0.228 120.909 121.223 -0.142 0.000 1.997 23 L HA -0.209 4.131 4.340 0.000 0.000 0.216 23 L C 2.037 178.806 176.870 -0.169 0.000 1.074 23 L CA 1.840 56.543 54.840 -0.229 0.000 0.763 23 L CB -0.668 41.077 42.059 -0.523 0.000 0.890 23 L HN 0.361 nan 8.230 nan 0.000 0.434 24 I N -1.262 119.203 120.570 -0.175 0.000 2.333 24 I HA -0.183 3.987 4.170 0.000 0.000 0.246 24 I C 2.192 178.295 176.117 -0.023 0.000 1.106 24 I CA 1.387 62.631 61.300 -0.093 0.000 1.411 24 I CB -0.995 36.961 38.000 -0.074 0.000 1.082 24 I HN 0.498 nan 8.210 nan 0.000 0.420 25 Q N -0.590 119.207 119.800 -0.005 0.000 2.189 25 Q HA 0.115 4.455 4.340 0.000 0.000 0.223 25 Q C -0.248 175.789 176.000 0.062 0.000 0.828 25 Q CA -0.114 55.712 55.803 0.038 0.000 0.967 25 Q CB 0.677 29.455 28.738 0.068 0.000 1.139 25 Q HN 0.380 nan 8.270 nan 0.000 0.497 26 N N 0.686 119.415 118.700 0.048 0.000 2.725 26 N HA -0.218 4.522 4.740 0.000 0.000 0.249 26 N C -1.098 174.493 175.510 0.135 0.000 1.103 26 N CA 0.757 53.844 53.050 0.061 0.000 0.707 26 N CB -0.862 37.650 38.487 0.043 0.000 1.043 26 N HN 0.324 nan 8.380 nan 0.000 0.553 27 H N -0.409 118.677 119.070 0.026 0.000 2.547 27 H HA 0.484 5.040 4.556 0.000 0.000 0.342 27 H C -1.247 174.139 175.328 0.097 0.000 1.048 27 H CA -0.902 55.177 56.048 0.052 0.000 1.204 27 H CB 0.474 30.248 29.762 0.020 0.000 1.493 27 H HN 0.078 nan 8.280 nan 0.000 0.511 28 F N 7.160 126.822 119.950 -0.481 0.000 2.404 28 F HA 0.324 4.851 4.527 0.000 0.000 0.358 28 F C -0.632 174.797 175.800 -0.617 0.000 1.120 28 F CA -0.930 56.820 58.000 -0.417 0.000 1.144 28 F CB 0.368 39.231 39.000 -0.228 0.000 1.133 28 F HN 0.375 nan 8.300 nan 0.000 0.495 29 V N 3.735 123.047 119.914 -1.003 0.000 2.408 29 V HA 0.286 4.406 4.120 0.000 0.000 0.267 29 V C 0.460 175.957 176.094 -0.995 0.000 1.047 29 V CA -0.403 61.448 62.300 -0.747 0.000 0.937 29 V CB 1.174 32.806 31.823 -0.318 0.000 0.999 29 V HN 0.828 nan 8.190 nan 0.000 0.472 30 D N 3.834 123.858 120.400 -0.627 0.000 2.149 30 D HA 0.109 4.749 4.640 0.000 0.000 0.206 30 D C 1.223 177.420 176.300 -0.171 0.000 0.967 30 D CA 1.410 55.179 54.000 -0.385 0.000 0.848 30 D CB 0.242 40.974 40.800 -0.112 0.000 0.998 30 D HN 0.932 nan 8.370 nan 0.000 0.474 31 E N -0.210 119.929 120.200 -0.102 0.000 2.354 31 E HA 0.153 4.503 4.350 0.000 0.000 0.269 31 E C -0.895 175.740 176.600 0.057 0.000 1.036 31 E CA -0.433 55.965 56.400 -0.002 0.000 0.876 31 E CB 0.052 29.753 29.700 0.002 0.000 1.009 31 E HN 0.330 nan 8.360 nan 0.000 0.416 32 Y N 2.785 123.055 120.300 -0.049 0.000 2.595 32 Y HA 0.380 4.930 4.550 0.000 0.000 0.347 32 Y C -1.139 174.750 175.900 -0.017 0.000 1.025 32 Y CA -1.690 56.390 58.100 -0.033 0.000 1.295 32 Y CB 0.400 38.851 38.460 -0.014 0.000 1.147 32 Y HN 0.453 nan 8.280 nan 0.000 0.515 33 D N 8.434 128.803 120.400 -0.051 0.000 2.443 33 D HA 0.291 4.931 4.640 0.000 0.000 0.221 33 D C -2.469 173.697 176.300 -0.223 0.000 1.097 33 D CA -1.439 52.462 54.000 -0.166 0.000 0.865 33 D CB 1.030 41.802 40.800 -0.047 0.000 1.034 33 D HN 0.357 nan 8.370 nan 0.000 0.511 34 P HA 0.095 nan 4.420 nan 0.000 0.268 34 P C -0.326 176.931 177.300 -0.071 0.000 1.204 34 P CA -0.094 62.851 63.100 -0.259 0.000 0.768 34 P CB 0.622 32.143 31.700 -0.299 0.000 0.842 35 T N 3.246 117.809 114.554 0.015 0.000 2.799 35 T HA 0.305 4.655 4.350 0.000 0.000 0.286 35 T C 1.590 176.310 174.700 0.034 0.000 0.973 35 T CA -0.335 61.787 62.100 0.036 0.000 1.035 35 T CB 0.670 69.580 68.868 0.070 0.000 0.932 35 T HN 0.224 nan 8.240 nan 0.000 0.469 36 I N 1.551 122.136 120.570 0.025 0.000 2.270 36 I HA 0.247 4.417 4.170 0.000 0.000 0.239 36 I C 1.351 177.490 176.117 0.036 0.000 1.080 36 I CA 0.509 61.827 61.300 0.031 0.000 1.383 36 I CB -0.035 37.977 38.000 0.020 0.000 1.097 36 I HN 0.742 nan 8.210 nan 0.000 0.420 37 E N 1.196 121.410 120.200 0.024 0.000 2.748 37 E HA 0.378 4.728 4.350 0.000 0.000 0.320 37 E C -1.774 174.826 176.600 -0.001 0.000 0.996 37 E CA -0.680 55.727 56.400 0.013 0.000 0.835 37 E CB 0.440 30.152 29.700 0.020 0.000 1.265 37 E HN 0.195 nan 8.360 nan 0.000 0.420 38 D N 0.816 121.224 120.400 0.012 0.000 2.738 38 D HA 0.634 5.274 4.640 0.000 0.000 0.237 38 D C -0.464 175.814 176.300 -0.038 0.000 1.123 38 D CA -0.132 53.837 54.000 -0.053 0.000 0.856 38 D CB 2.017 42.808 40.800 -0.015 0.000 1.552 38 D HN 0.627 nan 8.370 nan 0.000 0.480 39 S N 1.003 116.595 115.700 -0.180 0.000 2.482 39 S HA 0.716 5.186 4.470 0.000 0.000 0.303 39 S C -1.214 173.230 174.600 -0.259 0.000 1.091 39 S CA -0.564 57.583 58.200 -0.089 0.000 1.057 39 S CB 1.095 64.265 63.200 -0.049 0.000 1.031 39 S HN 0.350 nan 8.310 nan 0.000 0.485 40 Y N 0.678 120.972 120.300 -0.010 0.000 2.570 40 Y HA 0.690 5.240 4.550 0.000 0.000 0.345 40 Y C 0.566 176.455 175.900 -0.018 0.000 1.014 40 Y CA -1.026 57.063 58.100 -0.018 0.000 1.063 40 Y CB 2.065 40.506 38.460 -0.031 0.000 1.272 40 Y HN 0.641 nan 8.280 nan 0.000 0.477 41 R N 1.442 122.029 120.500 0.145 0.000 2.744 41 R HA 0.613 4.953 4.340 0.000 0.000 0.279 41 R C -1.532 174.800 176.300 0.053 0.000 0.977 41 R CA -1.205 54.941 56.100 0.076 0.000 0.906 41 R CB 2.724 33.049 30.300 0.042 0.000 1.197 41 R HN 0.632 nan 8.270 nan 0.000 0.463 42 K N 1.836 122.256 120.400 0.033 0.000 2.561 42 K HA 0.102 4.422 4.320 0.000 0.000 0.254 42 K C -1.713 174.904 176.600 0.028 0.000 0.942 42 K CA -0.493 55.804 56.287 0.018 0.000 0.818 42 K CB 2.464 34.954 32.500 -0.017 0.000 1.306 42 K HN 0.597 nan 8.250 nan 0.000 0.435 43 Q N 3.370 123.185 119.800 0.026 0.000 2.274 43 Q HA 0.466 4.806 4.340 0.000 0.000 0.256 43 Q C -0.861 175.151 176.000 0.019 0.000 0.927 43 Q CA -0.629 55.191 55.803 0.028 0.000 0.939 43 Q CB 1.193 29.947 28.738 0.027 0.000 1.201 43 Q HN 0.455 nan 8.270 nan 0.000 0.426 44 V N 0.662 120.577 119.914 0.002 0.000 3.114 44 V HA 0.701 4.821 4.120 0.000 0.000 0.308 44 V C -0.948 175.092 176.094 -0.090 0.000 1.168 44 V CA -0.984 61.290 62.300 -0.042 0.000 1.015 44 V CB 2.010 33.788 31.823 -0.074 0.000 1.050 44 V HN 0.479 nan 8.190 nan 0.000 0.433 45 V N 3.458 123.301 119.914 -0.118 0.000 2.370 45 V HA 0.583 4.703 4.120 0.000 0.000 0.283 45 V C -0.259 175.688 176.094 -0.245 0.000 1.023 45 V CA -0.198 62.028 62.300 -0.123 0.000 0.857 45 V CB 1.046 32.837 31.823 -0.053 0.000 0.985 45 V HN 0.754 nan 8.190 nan 0.000 0.443 46 I N 3.807 124.230 120.570 -0.245 0.000 2.439 46 I HA 0.455 4.625 4.170 0.000 0.000 0.285 46 I C -0.314 175.731 176.117 -0.120 0.000 1.021 46 I CA -0.558 60.574 61.300 -0.281 0.000 1.091 46 I CB 1.751 39.512 38.000 -0.398 0.000 1.242 46 I HN 0.548 nan 8.210 nan 0.000 0.439 47 D N 5.192 125.551 120.400 -0.069 0.000 2.751 47 D HA -0.196 4.444 4.640 0.000 0.000 0.233 47 D C 1.157 177.444 176.300 -0.022 0.000 1.149 47 D CA 1.815 55.799 54.000 -0.027 0.000 0.682 47 D CB -1.013 39.777 40.800 -0.017 0.000 1.068 47 D HN 1.149 nan 8.370 nan 0.000 0.429 48 G N -0.763 108.020 108.800 -0.028 0.000 2.225 48 G HA2 -0.346 3.614 3.960 0.000 0.000 0.254 48 G HA3 -0.346 3.614 3.960 0.000 0.000 0.254 48 G C 0.052 174.941 174.900 -0.019 0.000 0.988 48 G CA 0.363 45.450 45.100 -0.021 0.000 0.625 48 G HN 0.486 nan 8.290 nan 0.000 0.527 49 E N 1.342 121.533 120.200 -0.015 0.000 2.167 49 E HA 0.424 4.774 4.350 0.000 0.000 0.284 49 E C 0.005 176.614 176.600 0.015 0.000 1.016 49 E CA -0.109 56.298 56.400 0.012 0.000 0.817 49 E CB 1.300 31.026 29.700 0.045 0.000 1.080 49 E HN 0.096 nan 8.360 nan 0.000 0.397 50 T N 2.767 117.342 114.554 0.035 0.000 2.870 50 T HA 0.230 4.580 4.350 0.000 0.000 0.300 50 T C -0.273 174.483 174.700 0.094 0.000 0.989 50 T CA -0.418 61.709 62.100 0.046 0.000 1.139 50 T CB -0.323 68.580 68.868 0.058 0.000 0.920 50 T HN 0.617 nan 8.240 nan 0.000 0.537 51 C N 4.800 124.151 119.300 0.084 0.000 3.173 51 C HA 0.756 5.216 4.460 0.000 0.000 0.310 51 C C -0.776 174.285 174.990 0.119 0.000 1.306 51 C CA -1.529 57.582 59.018 0.155 0.000 1.426 51 C CB 0.347 28.303 27.740 0.359 0.000 1.800 51 C HN 0.810 nan 8.230 nan 0.000 0.470 52 L N 2.132 123.430 121.223 0.124 0.000 2.265 52 L HA 0.625 4.965 4.340 0.000 0.000 0.289 52 L C -0.499 176.456 176.870 0.143 0.000 1.033 52 L CA -0.543 54.352 54.840 0.091 0.000 0.814 52 L CB 0.530 42.611 42.059 0.038 0.000 1.203 52 L HN 0.711 nan 8.230 nan 0.000 0.423 53 L N 4.831 126.129 121.223 0.125 0.000 2.260 53 L HA 0.373 4.713 4.340 0.000 0.000 0.289 53 L C -0.628 176.301 176.870 0.098 0.000 1.057 53 L CA -0.547 54.376 54.840 0.138 0.000 0.811 53 L CB 0.704 42.826 42.059 0.104 0.000 1.184 53 L HN 0.499 nan 8.230 nan 0.000 0.429 54 D N 4.989 125.452 120.400 0.104 0.000 2.359 54 D HA 0.449 5.089 4.640 0.000 0.000 0.230 54 D C -0.202 176.156 176.300 0.097 0.000 1.118 54 D CA 0.067 54.116 54.000 0.082 0.000 0.844 54 D CB 1.704 42.537 40.800 0.055 0.000 1.059 54 D HN 0.257 nan 8.370 nan 0.000 0.493 55 I N 2.627 123.269 120.570 0.120 0.000 2.354 55 I HA 0.144 4.314 4.170 0.000 0.000 0.286 55 I C -0.528 175.681 176.117 0.154 0.000 1.007 55 I CA -0.910 60.480 61.300 0.150 0.000 1.167 55 I CB 1.361 39.453 38.000 0.152 0.000 1.320 55 I HN 0.069 nan 8.210 nan 0.000 0.458 56 L N 6.831 128.099 121.223 0.076 0.000 2.255 56 L HA 0.417 4.757 4.340 0.000 0.000 0.289 56 L C -0.398 176.471 176.870 -0.001 0.000 1.046 56 L CA -0.013 54.841 54.840 0.022 0.000 0.816 56 L CB 0.628 42.651 42.059 -0.061 0.000 1.197 56 L HN 0.419 nan 8.230 nan 0.000 0.427 57 D N 2.974 123.416 120.400 0.071 0.000 2.295 57 D HA 0.307 4.947 4.640 0.000 0.000 0.248 57 D C -0.085 176.196 176.300 -0.031 0.000 1.154 57 D CA 0.038 54.070 54.000 0.053 0.000 0.857 57 D CB 0.988 41.888 40.800 0.166 0.000 1.117 57 D HN 0.682 nan 8.370 nan 0.000 0.468 58 T N 0.403 114.907 114.554 -0.084 0.000 2.936 58 T HA 0.733 5.083 4.350 0.000 0.000 0.282 58 T C 0.162 174.865 174.700 0.005 0.000 1.003 58 T CA -0.988 61.044 62.100 -0.114 0.000 1.005 58 T CB 1.354 70.092 68.868 -0.217 0.000 1.097 58 T HN 0.355 nan 8.240 nan 0.000 0.532 59 A N 1.158 124.006 122.820 0.046 0.000 2.409 59 A HA 0.630 4.950 4.320 0.000 0.000 0.262 59 A C 1.224 178.885 177.584 0.127 0.000 1.113 59 A CA -0.188 51.904 52.037 0.093 0.000 0.790 59 A CB -0.751 18.310 19.000 0.100 0.000 1.046 59 A HN 1.374 nan 8.150 nan 0.000 0.496 69 D N 0.336 120.513 120.400 -0.373 0.000 2.346 69 D HA 0.206 4.846 4.640 0.000 0.000 0.206 69 D C 2.326 178.485 176.300 -0.236 0.000 1.001 69 D CA 1.423 55.254 54.000 -0.282 0.000 0.871 69 D CB 0.827 41.541 40.800 -0.144 0.000 0.943 69 D HN 0.681 nan 8.370 nan 0.000 0.518 70 Q N 0.412 120.083 119.800 -0.215 0.000 2.016 70 Q HA -0.167 4.173 4.340 0.000 0.000 0.200 70 Q C 2.095 178.095 176.000 -0.001 0.000 0.978 70 Q CA 1.738 57.501 55.803 -0.067 0.000 0.833 70 Q CB -1.549 27.191 28.738 0.003 0.000 0.895 70 Q HN 0.683 nan 8.270 nan 0.000 0.427 71 Y N -1.989 118.362 120.300 0.086 0.000 2.516 71 Y HA 0.301 4.851 4.550 0.000 0.000 0.291 71 Y C 2.055 178.060 175.900 0.176 0.000 1.131 71 Y CA 0.970 59.134 58.100 0.106 0.000 1.281 71 Y CB -0.324 38.198 38.460 0.102 0.000 1.013 71 Y HN 0.254 nan 8.280 nan 0.000 0.554 72 M N 0.740 120.376 119.600 0.061 0.000 2.419 72 M HA 0.034 4.514 4.480 0.000 0.000 0.264 72 M C 2.399 178.867 176.300 0.279 0.000 1.082 72 M CA 1.494 56.952 55.300 0.264 0.000 1.119 72 M CB 0.074 32.633 32.600 -0.068 0.000 1.398 72 M HN 0.369 nan 8.290 nan 0.000 0.453 73 R N -0.522 120.062 120.500 0.141 0.000 2.223 73 R HA 0.056 4.396 4.340 0.000 0.000 0.198 73 R C 1.780 178.159 176.300 0.132 0.000 0.984 73 R CA 1.359 57.527 56.100 0.113 0.000 1.018 73 R CB -1.744 28.583 30.300 0.046 0.000 0.945 73 R HN 0.651 nan 8.270 nan 0.000 0.479 74 T N -3.527 111.113 114.554 0.143 0.000 3.051 74 T HA 0.218 4.568 4.350 0.000 0.000 0.255 74 T C 1.328 176.086 174.700 0.097 0.000 1.085 74 T CA 0.457 62.623 62.100 0.109 0.000 1.109 74 T CB 0.033 68.959 68.868 0.097 0.000 0.921 74 T HN 0.456 nan 8.240 nan 0.000 0.488 75 G N 0.690 109.568 108.800 0.129 0.000 2.380 75 G HA2 0.380 4.340 3.960 0.000 0.000 0.262 75 G HA3 0.380 4.340 3.960 0.000 0.000 0.262 75 G C 0.258 175.126 174.900 -0.054 0.000 1.243 75 G CA -0.510 44.546 45.100 -0.072 0.000 0.865 75 G HN 0.463 nan 8.290 nan 0.000 0.513 76 E N 1.224 121.357 120.200 -0.112 0.000 2.276 76 E HA 0.159 4.509 4.350 0.000 0.000 0.193 76 E C 1.250 177.831 176.600 -0.033 0.000 0.983 76 E CA 0.432 56.833 56.400 0.002 0.000 0.861 76 E CB 0.653 30.395 29.700 0.070 0.000 0.817 76 E HN 0.534 nan 8.360 nan 0.000 0.485 77 G N 0.347 109.007 108.800 -0.233 0.000 2.659 77 G HA2 0.557 4.517 3.960 0.000 0.000 0.296 77 G HA3 0.557 4.517 3.960 0.000 0.000 0.296 77 G C -1.517 173.078 174.900 -0.509 0.000 1.369 77 G CA -0.676 44.324 45.100 -0.166 0.000 0.937 77 G HN -0.042 nan 8.290 nan 0.000 0.485 78 F N 0.198 120.149 119.950 0.002 0.000 2.529 78 F HA 0.517 5.044 4.527 0.000 0.000 0.320 78 F C 0.074 175.849 175.800 -0.040 0.000 1.118 78 F CA -0.788 57.210 58.000 -0.004 0.000 0.915 78 F CB 2.455 41.467 39.000 0.020 0.000 1.161 78 F HN 0.086 nan 8.300 nan 0.000 0.445 79 L N 3.274 124.523 121.223 0.044 0.000 2.264 79 L HA 0.437 4.777 4.340 0.000 0.000 0.289 79 L C -0.941 175.944 176.870 0.025 0.000 1.044 79 L CA -0.487 54.331 54.840 -0.038 0.000 0.807 79 L CB 1.103 43.021 42.059 -0.234 0.000 1.192 79 L HN 0.666 nan 8.230 nan 0.000 0.425 80 C N 4.248 123.588 119.300 0.067 0.000 2.225 80 C HA 0.470 4.930 4.460 0.000 0.000 0.323 80 C C 0.373 175.442 174.990 0.131 0.000 1.164 80 C CA -0.810 58.260 59.018 0.085 0.000 1.565 80 C CB 0.265 28.101 27.740 0.160 0.000 2.124 80 C HN 0.454 nan 8.230 nan 0.000 0.461 81 V N 5.114 125.058 119.914 0.049 0.000 2.398 81 V HA 0.616 4.736 4.120 0.000 0.000 0.286 81 V C -0.095 176.098 176.094 0.165 0.000 1.026 81 V CA -0.316 62.014 62.300 0.050 0.000 0.868 81 V CB 0.800 32.592 31.823 -0.051 0.000 0.982 81 V HN 0.762 nan 8.190 nan 0.000 0.443 82 F N 2.533 122.548 119.950 0.107 0.000 2.639 82 F HA 1.004 5.531 4.527 0.000 0.000 0.339 82 F C -0.027 175.840 175.800 0.111 0.000 1.071 82 F CA -1.346 56.738 58.000 0.140 0.000 0.994 82 F CB 1.651 40.805 39.000 0.257 0.000 1.341 82 F HN 0.533 nan 8.300 nan 0.000 0.498 83 A N 1.482 124.400 122.820 0.164 0.000 2.318 83 A HA 0.566 4.886 4.320 0.000 0.000 0.324 83 A C 0.465 178.143 177.584 0.155 0.000 1.170 83 A CA -0.688 51.362 52.037 0.023 0.000 0.810 83 A CB 0.451 19.483 19.000 0.053 0.000 1.198 83 A HN 1.095 nan 8.150 nan 0.000 0.484 84 I N 0.484 121.063 120.570 0.016 0.000 3.176 84 I HA -0.014 4.156 4.170 0.000 0.000 0.275 84 I C 0.918 177.095 176.117 0.099 0.000 1.298 84 I CA 1.296 62.665 61.300 0.114 0.000 1.445 84 I CB -0.153 37.864 38.000 0.029 0.000 1.075 84 I HN 0.555 nan 8.210 nan 0.000 0.482 85 N N 0.554 119.301 118.700 0.078 0.000 2.235 85 N HA 0.071 4.811 4.740 0.000 0.000 0.231 85 N C -0.571 174.982 175.510 0.072 0.000 1.177 85 N CA -0.187 52.896 53.050 0.055 0.000 0.874 85 N CB -0.198 38.304 38.487 0.026 0.000 1.097 85 N HN 0.364 nan 8.380 nan 0.000 0.518 86 N N 0.344 119.116 118.700 0.121 0.000 2.609 86 N HA 0.148 4.888 4.740 0.000 0.000 0.268 86 N C -0.241 175.377 175.510 0.180 0.000 1.106 86 N CA -0.036 53.093 53.050 0.133 0.000 0.823 86 N CB 1.418 39.983 38.487 0.130 0.000 1.263 86 N HN -0.104 nan 8.380 nan 0.000 0.533 87 T N 1.608 116.239 114.554 0.129 0.000 2.759 87 T HA -0.121 4.229 4.350 0.000 0.000 0.269 87 T C 1.719 176.524 174.700 0.176 0.000 1.042 87 T CA 1.148 63.326 62.100 0.130 0.000 1.140 87 T CB 0.198 69.112 68.868 0.077 0.000 0.864 87 T HN 0.469 nan 8.240 nan 0.000 0.455 88 K N 1.089 121.579 120.400 0.151 0.000 2.097 88 K HA -0.094 4.226 4.320 0.000 0.000 0.205 88 K C 2.517 179.229 176.600 0.187 0.000 1.050 88 K CA 1.554 57.929 56.287 0.148 0.000 0.938 88 K CB -0.155 32.419 32.500 0.123 0.000 0.718 88 K HN 0.454 nan 8.250 nan 0.000 0.442 89 S N -0.175 115.660 115.700 0.225 0.000 2.453 89 S HA -0.122 4.348 4.470 0.000 0.000 0.231 89 S C 1.751 176.536 174.600 0.309 0.000 1.005 89 S CA 0.448 58.814 58.200 0.277 0.000 0.949 89 S CB -0.412 62.958 63.200 0.284 0.000 0.774 89 S HN 0.411 nan 8.310 nan 0.000 0.510 90 F N 2.352 122.335 119.950 0.055 0.000 2.219 90 F HA 0.268 4.795 4.527 0.000 0.000 0.294 90 F C 2.130 177.848 175.800 -0.136 0.000 1.086 90 F CA 0.950 58.783 58.000 -0.277 0.000 1.330 90 F CB -0.253 38.404 39.000 -0.573 0.000 1.047 90 F HN 0.147 nan 8.300 nan 0.000 0.495 91 E N -0.112 120.067 120.200 -0.034 0.000 2.265 91 E HA -0.203 4.147 4.350 0.000 0.000 0.196 91 E C 1.289 177.912 176.600 0.038 0.000 0.996 91 E CA 1.167 57.521 56.400 -0.077 0.000 0.832 91 E CB -0.169 29.555 29.700 0.040 0.000 0.756 91 E HN 0.388 nan 8.360 nan 0.000 0.491 92 D N 0.200 120.668 120.400 0.114 0.000 2.347 92 D HA -0.054 4.586 4.640 0.000 0.000 0.215 92 D C 1.599 177.992 176.300 0.155 0.000 0.976 92 D CA 0.303 54.435 54.000 0.220 0.000 0.884 92 D CB 0.147 41.152 40.800 0.342 0.000 0.915 92 D HN 0.127 nan 8.370 nan 0.000 0.526 93 I N 1.650 122.275 120.570 0.091 0.000 2.315 93 I HA -0.216 3.954 4.170 0.000 0.000 0.248 93 I C 2.310 178.500 176.117 0.122 0.000 1.117 93 I CA 1.121 62.513 61.300 0.154 0.000 1.404 93 I CB -1.005 36.989 38.000 -0.010 0.000 1.071 93 I HN 0.272 nan 8.210 nan 0.000 0.419 94 H N 0.206 119.214 119.070 -0.102 0.000 2.421 94 H HA -0.174 4.382 4.556 0.000 0.000 0.298 94 H C 1.915 177.155 175.328 -0.147 0.000 1.087 94 H CA 1.412 57.397 56.048 -0.105 0.000 1.330 94 H CB -0.850 28.799 29.762 -0.188 0.000 1.388 94 H HN 0.387 nan 8.280 nan 0.000 0.526 95 H N 0.543 119.134 119.070 -0.798 0.000 2.352 95 H HA -0.125 4.431 4.556 0.000 0.000 0.299 95 H C 1.956 177.015 175.328 -0.449 0.000 1.097 95 H CA 1.661 57.287 56.048 -0.703 0.000 1.311 95 H CB -0.590 28.728 29.762 -0.741 0.000 1.377 95 H HN 0.424 nan 8.280 nan 0.000 0.504 96 Y N 0.651 120.919 120.300 -0.054 0.000 2.220 96 Y HA -0.102 4.448 4.550 0.000 0.000 0.291 96 Y C 2.941 178.765 175.900 -0.127 0.000 1.129 96 Y CA 1.111 59.181 58.100 -0.049 0.000 1.161 96 Y CB -0.202 38.264 38.460 0.011 0.000 0.997 96 Y HN 0.026 nan 8.280 nan 0.000 0.522 97 R N 0.789 121.278 120.500 -0.017 0.000 2.073 97 R HA -0.172 4.168 4.340 0.000 0.000 0.234 97 R C 1.935 178.116 176.300 -0.199 0.000 1.134 97 R CA 1.901 57.892 56.100 -0.180 0.000 0.952 97 R CB -0.217 29.848 30.300 -0.392 0.000 0.850 97 R HN 0.370 nan 8.270 nan 0.000 0.433 98 E N 0.134 120.236 120.200 -0.163 0.000 2.085 98 E HA -0.287 4.063 4.350 0.000 0.000 0.194 98 E C 2.083 178.608 176.600 -0.126 0.000 0.994 98 E CA 1.507 57.829 56.400 -0.131 0.000 0.801 98 E CB -0.058 29.584 29.700 -0.095 0.000 0.743 98 E HN 0.472 nan 8.360 nan 0.000 0.453 99 Q N 0.494 120.217 119.800 -0.129 0.000 2.084 99 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 99 Q C 2.169 178.081 176.000 -0.147 0.000 0.978 99 Q CA 1.167 56.898 55.803 -0.121 0.000 0.844 99 Q CB 0.035 28.709 28.738 -0.108 0.000 0.898 99 Q HN 0.295 nan 8.270 nan 0.000 0.426 100 I N 0.661 121.108 120.570 -0.205 0.000 2.202 100 I HA -0.243 3.927 4.170 0.000 0.000 0.242 100 I C 2.810 178.777 176.117 -0.249 0.000 1.091 100 I CA 1.476 62.569 61.300 -0.345 0.000 1.368 100 I CB -0.501 37.130 38.000 -0.616 0.000 1.058 100 I HN 0.171 nan 8.210 nan 0.000 0.410 101 K N 1.108 121.386 120.400 -0.204 0.000 2.152 101 K HA -0.215 4.105 4.320 0.000 0.000 0.206 101 K C 2.134 178.676 176.600 -0.097 0.000 1.048 101 K CA 1.906 58.109 56.287 -0.139 0.000 0.933 101 K CB -1.019 31.400 32.500 -0.134 0.000 0.721 101 K HN 0.412 nan 8.250 nan 0.000 0.447 102 R N 0.392 120.832 120.500 -0.099 0.000 2.062 102 R HA -0.103 4.237 4.340 0.000 0.000 0.231 102 R C 2.499 178.761 176.300 -0.063 0.000 1.136 102 R CA 1.918 57.974 56.100 -0.073 0.000 0.948 102 R CB -0.535 29.721 30.300 -0.074 0.000 0.845 102 R HN 0.401 nan 8.270 nan 0.000 0.430 103 V N -0.708 119.160 119.914 -0.078 0.000 2.379 103 V HA -0.046 4.074 4.120 0.000 0.000 0.245 103 V C 1.756 177.829 176.094 -0.035 0.000 1.044 103 V CA 1.337 63.600 62.300 -0.061 0.000 1.036 103 V CB -0.432 31.344 31.823 -0.078 0.000 0.664 103 V HN 0.149 nan 8.190 nan 0.000 0.453 104 K N -0.215 120.159 120.400 -0.042 0.000 2.365 104 K HA -0.048 4.272 4.320 0.000 0.000 0.199 104 K C 0.943 177.544 176.600 0.003 0.000 1.045 104 K CA 0.930 57.216 56.287 -0.003 0.000 0.962 104 K CB -0.769 31.726 32.500 -0.009 0.000 0.759 104 K HN 0.685 nan 8.250 nan 0.000 0.469 105 D N 0.878 121.268 120.400 -0.017 0.000 2.697 105 D HA -0.150 4.490 4.640 0.000 0.000 0.238 105 D C -1.134 175.168 176.300 0.004 0.000 1.152 105 D CA 0.672 54.667 54.000 -0.009 0.000 0.666 105 D CB -0.974 39.826 40.800 -0.001 0.000 1.037 105 D HN 0.145 nan 8.370 nan 0.000 0.423 106 S N -1.584 114.113 115.700 -0.005 0.000 2.550 106 S HA 0.645 5.115 4.470 0.000 0.000 0.270 106 S C 0.622 175.216 174.600 -0.009 0.000 1.145 106 S CA 0.420 58.627 58.200 0.012 0.000 0.852 106 S CB 1.803 65.030 63.200 0.045 0.000 1.119 106 S HN 0.220 nan 8.310 nan 0.000 0.465 107 E N 1.111 121.316 120.200 0.008 0.000 2.447 107 E HA 0.172 4.522 4.350 0.000 0.000 0.195 107 E C 0.002 176.607 176.600 0.008 0.000 1.028 107 E CA 0.614 57.012 56.400 -0.004 0.000 0.876 107 E CB 0.009 29.715 29.700 0.009 0.000 0.885 107 E HN 0.585 nan 8.360 nan 0.000 0.500 108 D N 0.031 120.457 120.400 0.043 0.000 2.438 108 D HA 0.350 4.990 4.640 0.000 0.000 0.257 108 D C -1.417 174.887 176.300 0.008 0.000 1.148 108 D CA -0.556 53.489 54.000 0.076 0.000 0.902 108 D CB 0.819 41.723 40.800 0.174 0.000 1.062 108 D HN 0.022 nan 8.370 nan 0.000 0.518 109 V N 4.609 124.491 119.914 -0.053 0.000 2.540 109 V HA 0.464 4.584 4.120 0.000 0.000 0.302 109 V C -2.048 174.012 176.094 -0.056 0.000 1.035 109 V CA -1.915 60.324 62.300 -0.101 0.000 0.873 109 V CB 1.996 33.789 31.823 -0.048 0.000 0.992 109 V HN 0.416 nan 8.190 nan 0.000 0.428 110 P HA 0.269 nan 4.420 nan 0.000 0.262 110 P C -0.620 176.752 177.300 0.119 0.000 1.199 110 P CA 0.554 63.660 63.100 0.009 0.000 0.763 110 P CB 0.195 31.886 31.700 -0.014 0.000 0.790 111 M N 2.205 121.865 119.600 0.100 0.000 2.413 111 M HA 0.371 4.851 4.480 0.000 0.000 0.287 111 M C -1.383 174.981 176.300 0.107 0.000 1.186 111 M CA -0.833 54.544 55.300 0.128 0.000 0.927 111 M CB 2.836 35.505 32.600 0.115 0.000 1.715 111 M HN -0.116 nan 8.290 nan 0.000 0.478 112 V N 2.903 122.874 119.914 0.096 0.000 2.588 112 V HA 0.473 4.593 4.120 0.000 0.000 0.304 112 V C -1.050 175.125 176.094 0.136 0.000 1.042 112 V CA -0.827 61.527 62.300 0.090 0.000 0.877 112 V CB 2.166 33.992 31.823 0.004 0.000 0.996 112 V HN 0.696 nan 8.190 nan 0.000 0.425 113 L N 6.206 127.567 121.223 0.231 0.000 2.281 113 L HA 0.572 4.912 4.340 0.000 0.000 0.285 113 L C -0.417 176.653 176.870 0.333 0.000 1.074 113 L CA 0.457 55.518 54.840 0.370 0.000 0.817 113 L CB 1.221 43.592 42.059 0.521 0.000 1.168 113 L HN 0.469 nan 8.230 nan 0.000 0.434 114 V N 4.925 124.975 119.914 0.227 0.000 2.378 114 V HA 0.550 4.670 4.120 0.000 0.000 0.288 114 V C 0.620 176.587 176.094 -0.211 0.000 1.016 114 V CA -0.454 61.829 62.300 -0.029 0.000 0.840 114 V CB 1.350 33.100 31.823 -0.122 0.000 0.994 114 V HN 0.885 nan 8.190 nan 0.000 0.431 115 G N 3.209 111.816 108.800 -0.321 0.000 2.696 115 G HA2 0.324 4.284 3.960 0.000 0.000 0.329 115 G HA3 0.324 4.284 3.960 0.000 0.000 0.329 115 G C -0.254 174.376 174.900 -0.450 0.000 0.973 115 G CA -0.321 44.356 45.100 -0.705 0.000 1.257 115 G HN 0.597 nan 8.290 nan 0.000 0.456 116 N N 1.280 119.713 118.700 -0.444 0.000 2.493 116 N HA 0.279 5.019 4.740 0.000 0.000 0.275 116 N C 0.597 176.007 175.510 -0.167 0.000 1.186 116 N CA -0.378 52.531 53.050 -0.236 0.000 0.978 116 N CB 0.477 38.864 38.487 -0.168 0.000 1.184 116 N HN 0.502 nan 8.380 nan 0.000 0.487 117 K N 0.064 120.398 120.400 -0.110 0.000 3.200 117 K HA -0.167 4.153 4.320 0.000 0.000 0.272 117 K C 0.613 177.167 176.600 -0.077 0.000 1.150 117 K CA 0.738 56.980 56.287 -0.075 0.000 0.801 117 K CB -2.691 29.780 32.500 -0.048 0.000 1.269 117 K HN 0.702 nan 8.250 nan 0.000 0.500 118 C N -0.958 118.287 119.300 -0.093 0.000 2.539 118 C HA 0.007 4.467 4.460 0.000 0.000 0.271 118 C C 1.899 176.847 174.990 -0.071 0.000 1.412 118 C CA 0.579 59.550 59.018 -0.078 0.000 1.729 118 C CB -0.513 27.173 27.740 -0.090 0.000 1.739 118 C HN 0.612 nan 8.230 nan 0.000 0.570 119 D N 0.757 121.107 120.400 -0.084 0.000 2.348 119 D HA 0.023 4.663 4.640 0.000 0.000 0.211 119 D C 0.673 176.931 176.300 -0.070 0.000 0.998 119 D CA 0.219 54.166 54.000 -0.087 0.000 0.873 119 D CB -0.101 40.624 40.800 -0.125 0.000 0.925 119 D HN 0.520 nan 8.370 nan 0.000 0.524 120 L N 1.346 122.536 121.223 -0.056 0.000 2.350 120 L HA 0.219 4.559 4.340 0.000 0.000 0.275 120 L C -1.517 175.336 176.870 -0.028 0.000 1.099 120 L CA -1.636 53.180 54.840 -0.039 0.000 0.808 120 L CB 1.532 43.574 42.059 -0.028 0.000 1.149 120 L HN -0.207 nan 8.230 nan 0.000 0.442 121 P HA 0.001 nan 4.420 nan 0.000 0.255 121 P C 0.490 177.783 177.300 -0.011 0.000 1.248 121 P CA 0.161 63.250 63.100 -0.018 0.000 0.807 121 P CB 0.261 31.950 31.700 -0.017 0.000 1.150 122 S N -0.483 115.212 115.700 -0.008 0.000 2.704 122 S HA 0.189 4.659 4.470 0.000 0.000 0.241 122 S C 0.560 175.161 174.600 0.002 0.000 1.264 122 S CA -0.725 57.474 58.200 -0.001 0.000 1.236 122 S CB -0.541 62.661 63.200 0.002 0.000 0.928 122 S HN 0.016 nan 8.310 nan 0.000 0.492 123 R N 1.690 122.189 120.500 -0.001 0.000 2.449 123 R HA 0.143 4.483 4.340 0.000 0.000 0.296 123 R C 0.995 177.294 176.300 -0.002 0.000 1.047 123 R CA 0.843 56.944 56.100 0.002 0.000 1.018 123 R CB 0.361 30.659 30.300 -0.003 0.000 0.962 123 R HN 0.520 nan 8.270 nan 0.000 0.428 124 T N -0.192 114.364 114.554 0.003 0.000 2.975 124 T HA 0.157 4.507 4.350 0.000 0.000 0.257 124 T C 0.113 174.785 174.700 -0.047 0.000 1.003 124 T CA -0.202 61.892 62.100 -0.009 0.000 0.932 124 T CB 0.558 69.432 68.868 0.011 0.000 1.087 124 T HN 0.205 nan 8.240 nan 0.000 0.512 125 V N 2.923 122.802 119.914 -0.059 0.000 2.378 125 V HA 0.424 4.544 4.120 0.000 0.000 0.288 125 V C -0.472 175.530 176.094 -0.153 0.000 1.016 125 V CA -1.296 60.893 62.300 -0.186 0.000 0.840 125 V CB 1.303 32.982 31.823 -0.241 0.000 0.994 125 V HN 0.339 nan 8.190 nan 0.000 0.431 126 D N 3.354 123.639 120.400 -0.192 0.000 2.414 126 D HA 0.042 4.682 4.640 0.000 0.000 0.242 126 D C 1.579 177.784 176.300 -0.158 0.000 1.129 126 D CA 0.546 54.466 54.000 -0.133 0.000 0.885 126 D CB 2.030 42.758 40.800 -0.121 0.000 1.198 126 D HN 0.753 nan 8.370 nan 0.000 0.437 127 T N 1.332 115.848 114.554 -0.063 0.000 2.803 127 T HA -0.199 4.151 4.350 0.000 0.000 0.269 127 T C 1.668 176.285 174.700 -0.139 0.000 1.052 127 T CA 1.183 63.267 62.100 -0.026 0.000 1.136 127 T CB -0.010 68.920 68.868 0.103 0.000 0.864 127 T HN 0.377 nan 8.240 nan 0.000 0.467 128 K N 1.139 121.473 120.400 -0.110 0.000 2.057 128 K HA -0.085 4.235 4.320 0.000 0.000 0.207 128 K C 2.839 179.346 176.600 -0.155 0.000 1.049 128 K CA 1.638 57.862 56.287 -0.106 0.000 0.931 128 K CB -0.226 32.231 32.500 -0.072 0.000 0.714 128 K HN 0.519 nan 8.250 nan 0.000 0.440 129 Q N -0.003 119.675 119.800 -0.202 0.000 2.061 129 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 129 Q C 2.221 178.103 176.000 -0.197 0.000 0.984 129 Q CA 1.608 57.288 55.803 -0.206 0.000 0.846 129 Q CB -0.209 28.321 28.738 -0.346 0.000 0.902 129 Q HN 0.365 nan 8.270 nan 0.000 0.421 130 A N 0.764 123.339 122.820 -0.408 0.000 1.929 130 A HA -0.175 4.145 4.320 0.000 0.000 0.216 130 A C 2.073 179.307 177.584 -0.583 0.000 1.176 130 A CA 0.982 52.719 52.037 -0.500 0.000 0.628 130 A CB -0.258 18.241 19.000 -0.835 0.000 0.816 130 A HN 0.228 nan 8.150 nan 0.000 0.444 131 Q N 0.051 119.549 119.800 -0.503 0.000 2.084 131 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 131 Q C 1.384 177.297 176.000 -0.145 0.000 0.978 131 Q CA 1.613 57.267 55.803 -0.247 0.000 0.844 131 Q CB -0.395 28.289 28.738 -0.090 0.000 0.898 131 Q HN 0.611 nan 8.270 nan 0.000 0.426 132 D N 0.633 120.947 120.400 -0.143 0.000 2.117 132 D HA -0.122 4.518 4.640 0.000 0.000 0.198 132 D C 2.006 178.212 176.300 -0.157 0.000 0.982 132 D CA 0.509 54.441 54.000 -0.112 0.000 0.828 132 D CB -0.170 40.574 40.800 -0.094 0.000 0.967 132 D HN 0.093 nan 8.370 nan 0.000 0.464 133 L N 0.837 121.941 121.223 -0.199 0.000 2.083 133 L HA -0.082 4.258 4.340 0.000 0.000 0.209 133 L C 2.075 178.660 176.870 -0.475 0.000 1.083 133 L CA 1.672 56.283 54.840 -0.381 0.000 0.752 133 L CB -0.599 41.247 42.059 -0.355 0.000 0.899 133 L HN -0.038 nan 8.230 nan 0.000 0.433 134 A N -0.614 122.071 122.820 -0.226 0.000 1.898 134 A HA -0.175 4.145 4.320 0.000 0.000 0.216 134 A C 2.430 180.010 177.584 -0.007 0.000 1.181 134 A CA 1.525 53.531 52.037 -0.052 0.000 0.620 134 A CB -0.511 18.549 19.000 0.099 0.000 0.819 134 A HN 0.458 nan 8.150 nan 0.000 0.442 135 R N 0.124 120.606 120.500 -0.030 0.000 2.120 135 R HA -0.111 4.229 4.340 0.000 0.000 0.234 135 R C 2.505 178.808 176.300 0.005 0.000 1.123 135 R CA 1.547 57.650 56.100 0.006 0.000 0.975 135 R CB -0.284 30.013 30.300 -0.005 0.000 0.866 135 R HN 0.704 nan 8.270 nan 0.000 0.446 136 S N -0.557 115.105 115.700 -0.064 0.000 2.481 136 S HA -0.077 4.393 4.470 0.000 0.000 0.231 136 S C 1.325 175.997 174.600 0.120 0.000 0.996 136 S CA 0.577 58.754 58.200 -0.039 0.000 0.942 136 S CB -0.027 63.086 63.200 -0.145 0.000 0.768 136 S HN 0.275 nan 8.310 nan 0.000 0.520 137 Y N 1.431 121.738 120.300 0.012 0.000 2.478 137 Y HA 0.404 4.954 4.550 0.000 0.000 0.261 137 Y C 2.016 177.935 175.900 0.032 0.000 1.127 137 Y CA -0.892 57.219 58.100 0.018 0.000 1.288 137 Y CB -0.608 37.866 38.460 0.023 0.000 1.084 137 Y HN 0.402 nan 8.280 nan 0.000 0.530 138 G N 1.709 110.622 108.800 0.187 0.000 2.176 138 G HA2 -0.276 3.684 3.960 0.000 0.000 0.252 138 G HA3 -0.276 3.684 3.960 0.000 0.000 0.252 138 G C 0.256 175.236 174.900 0.134 0.000 1.024 138 G CA 0.560 45.736 45.100 0.128 0.000 0.755 138 G HN 0.480 nan 8.290 nan 0.000 0.507 139 I N -3.006 117.665 120.570 0.167 0.000 2.910 139 I HA 0.859 5.029 4.170 0.000 0.000 0.310 139 I C -2.409 173.803 176.117 0.159 0.000 1.043 139 I CA -3.284 58.113 61.300 0.160 0.000 1.053 139 I CB 1.906 40.021 38.000 0.191 0.000 1.242 139 I HN -0.130 nan 8.210 nan 0.000 0.452 140 P HA 0.234 nan 4.420 nan 0.000 0.274 140 P C -1.369 176.066 177.300 0.226 0.000 1.231 140 P CA 0.128 63.316 63.100 0.146 0.000 0.790 140 P CB 0.335 32.086 31.700 0.085 0.000 0.951 141 F N 3.207 123.194 119.950 0.062 0.000 2.507 141 F HA 0.693 5.220 4.527 0.000 0.000 0.325 141 F C -1.219 174.604 175.800 0.038 0.000 1.116 141 F CA -1.065 56.979 58.000 0.073 0.000 0.930 141 F CB 0.850 39.906 39.000 0.094 0.000 1.146 141 F HN 0.155 nan 8.300 nan 0.000 0.447 142 I N 5.210 125.300 120.570 -0.800 0.000 2.569 142 I HA 0.319 4.489 4.170 0.000 0.000 0.290 142 I C -1.167 174.407 176.117 -0.906 0.000 1.088 142 I CA -0.451 60.394 61.300 -0.758 0.000 1.047 142 I CB 1.844 39.640 38.000 -0.340 0.000 1.237 142 I HN 0.624 nan 8.210 nan 0.000 0.421 143 E N 4.731 124.491 120.200 -0.735 0.000 2.283 143 E HA 0.408 4.758 4.350 0.000 0.000 0.278 143 E C -0.808 175.623 176.600 -0.282 0.000 1.027 143 E CA -0.286 55.850 56.400 -0.441 0.000 0.843 143 E CB 1.612 31.152 29.700 -0.267 0.000 1.062 143 E HN 0.626 nan 8.360 nan 0.000 0.401 144 T N -0.779 113.637 114.554 -0.231 0.000 2.896 144 T HA 0.543 4.893 4.350 0.000 0.000 0.297 144 T C -0.596 174.023 174.700 -0.135 0.000 1.108 144 T CA -0.891 61.107 62.100 -0.169 0.000 1.004 144 T CB 1.843 70.618 68.868 -0.156 0.000 1.159 144 T HN 0.211 nan 8.240 nan 0.000 0.499 145 S N -0.163 115.471 115.700 -0.111 0.000 2.736 145 S HA 0.595 5.065 4.470 0.000 0.000 0.285 145 S C 0.955 175.508 174.600 -0.078 0.000 1.163 145 S CA -0.179 57.959 58.200 -0.102 0.000 1.025 145 S CB 0.796 63.919 63.200 -0.127 0.000 1.030 145 S HN 1.203 nan 8.310 nan 0.000 0.486 146 A N 4.487 127.293 122.820 -0.022 0.000 2.216 146 A HA 0.075 4.395 4.320 0.000 0.000 0.214 146 A C 1.842 179.459 177.584 0.054 0.000 1.160 146 A CA 1.117 53.193 52.037 0.065 0.000 0.725 146 A CB -0.196 18.898 19.000 0.156 0.000 0.784 146 A HN 0.772 nan 8.150 nan 0.000 0.472 147 K N -0.808 119.453 120.400 -0.231 0.000 2.172 147 K HA -0.049 4.271 4.320 0.000 0.000 0.203 147 K C 1.990 178.374 176.600 -0.359 0.000 1.040 147 K CA 1.346 57.228 56.287 -0.675 0.000 0.974 147 K CB 0.019 31.915 32.500 -1.008 0.000 0.857 147 K HN 0.482 nan 8.250 nan 0.000 0.464 148 T N -1.788 112.616 114.554 -0.250 0.000 3.081 148 T HA 0.152 4.502 4.350 0.000 0.000 0.255 148 T C 0.725 175.355 174.700 -0.115 0.000 1.113 148 T CA 0.104 62.105 62.100 -0.166 0.000 1.082 148 T CB 0.025 68.808 68.868 -0.141 0.000 0.939 148 T HN 0.326 nan 8.240 nan 0.000 0.506 149 R N 0.002 120.439 120.500 -0.106 0.000 3.840 149 R HA -0.156 4.184 4.340 0.000 0.000 0.464 149 R C 0.258 176.508 176.300 -0.084 0.000 0.986 149 R CA 0.899 56.953 56.100 -0.077 0.000 1.305 149 R CB -1.879 28.382 30.300 -0.064 0.000 1.950 149 R HN 0.735 nan 8.270 nan 0.000 0.526 150 Q N 0.709 120.453 119.800 -0.094 0.000 2.263 150 Q HA 0.147 4.487 4.340 0.000 0.000 0.289 150 Q C 1.226 177.161 176.000 -0.108 0.000 1.061 150 Q CA 1.461 57.205 55.803 -0.098 0.000 0.927 150 Q CB 0.438 29.116 28.738 -0.100 0.000 1.154 150 Q HN 0.390 nan 8.270 nan 0.000 0.378 151 G N 2.562 111.292 108.800 -0.115 0.000 2.189 151 G HA2 -0.315 3.645 3.960 0.000 0.000 0.267 151 G HA3 -0.315 3.645 3.960 0.000 0.000 0.267 151 G C 0.595 175.424 174.900 -0.119 0.000 0.975 151 G CA 0.401 45.422 45.100 -0.133 0.000 0.644 151 G HN 0.561 nan 8.290 nan 0.000 0.537 152 V N 0.729 120.590 119.914 -0.088 0.000 2.244 152 V HA -0.122 3.998 4.120 0.000 0.000 0.244 152 V C 2.598 178.700 176.094 0.014 0.000 1.042 152 V CA 2.621 64.915 62.300 -0.010 0.000 1.006 152 V CB -0.449 31.370 31.823 -0.007 0.000 0.641 152 V HN 0.382 nan 8.190 nan 0.000 0.446 153 D N -0.187 120.114 120.400 -0.165 0.000 2.123 153 D HA -0.182 4.458 4.640 0.000 0.000 0.196 153 D C 1.955 177.924 176.300 -0.551 0.000 0.992 153 D CA 1.511 55.230 54.000 -0.469 0.000 0.833 153 D CB -0.361 40.054 40.800 -0.640 0.000 0.954 153 D HN 0.414 nan 8.370 nan 0.000 0.455 154 D N 0.140 120.351 120.400 -0.315 0.000 2.117 154 D HA -0.057 4.583 4.640 0.000 0.000 0.198 154 D C 1.938 178.179 176.300 -0.100 0.000 0.982 154 D CA 1.286 55.172 54.000 -0.190 0.000 0.828 154 D CB -0.101 40.616 40.800 -0.138 0.000 0.967 154 D HN 0.085 nan 8.370 nan 0.000 0.464 155 A N -0.331 122.423 122.820 -0.111 0.000 1.865 155 A HA -0.148 4.172 4.320 0.000 0.000 0.217 155 A C 2.262 179.756 177.584 -0.150 0.000 1.191 155 A CA 1.258 53.200 52.037 -0.158 0.000 0.623 155 A CB -1.225 17.631 19.000 -0.240 0.000 0.826 155 A HN 0.287 nan 8.150 nan 0.000 0.444 156 F N -1.630 118.284 119.950 -0.060 0.000 2.146 156 F HA -0.151 4.376 4.527 0.000 0.000 0.298 156 F C 2.314 178.198 175.800 0.140 0.000 1.096 156 F CA 1.451 59.467 58.000 0.026 0.000 1.275 156 F CB -0.531 38.493 39.000 0.040 0.000 1.008 156 F HN 0.256 nan 8.300 nan 0.000 0.480 157 Y N -0.081 120.279 120.300 0.101 0.000 2.293 157 Y HA -0.137 4.413 4.550 0.000 0.000 0.291 157 Y C 2.646 178.526 175.900 -0.033 0.000 1.137 157 Y CA 1.003 59.110 58.100 0.012 0.000 1.202 157 Y CB -1.813 36.652 38.460 0.007 0.000 0.990 157 Y HN 0.010 nan 8.280 nan 0.000 0.537 158 T N 0.474 115.107 114.554 0.132 0.000 2.857 158 T HA -0.119 4.231 4.350 0.000 0.000 0.266 158 T C 2.058 176.768 174.700 0.017 0.000 1.048 158 T CA 0.883 63.013 62.100 0.051 0.000 1.139 158 T CB -0.526 68.350 68.868 0.013 0.000 0.874 158 T HN 0.111 nan 8.240 nan 0.000 0.455 159 L N 1.523 122.744 121.223 -0.003 0.000 2.046 159 L HA -0.027 4.313 4.340 0.000 0.000 0.208 159 L C 2.433 179.269 176.870 -0.056 0.000 1.077 159 L CA 1.495 56.319 54.840 -0.026 0.000 0.747 159 L CB -0.917 41.107 42.059 -0.059 0.000 0.896 159 L HN 0.080 nan 8.230 nan 0.000 0.432 160 V N -0.190 119.661 119.914 -0.105 0.000 2.407 160 V HA -0.290 3.830 4.120 0.000 0.000 0.248 160 V C 2.731 178.688 176.094 -0.229 0.000 1.055 160 V CA 1.958 64.064 62.300 -0.324 0.000 1.049 160 V CB -0.648 30.887 31.823 -0.479 0.000 0.662 160 V HN 0.454 nan 8.190 nan 0.000 0.455 161 R N -0.527 119.914 120.500 -0.099 0.000 2.115 161 R HA -0.096 4.244 4.340 0.000 0.000 0.226 161 R C 2.326 178.632 176.300 0.011 0.000 1.100 161 R CA 0.958 57.038 56.100 -0.034 0.000 0.980 161 R CB -0.212 30.088 30.300 -0.000 0.000 0.875 161 R HN 0.498 nan 8.270 nan 0.000 0.445 162 E N 0.875 121.085 120.200 0.017 0.000 2.077 162 E HA -0.162 4.188 4.350 0.000 0.000 0.193 162 E C 2.021 178.671 176.600 0.084 0.000 0.989 162 E CA 1.068 57.499 56.400 0.052 0.000 0.800 162 E CB -0.132 29.596 29.700 0.047 0.000 0.746 162 E HN 0.380 nan 8.360 nan 0.000 0.452 163 I N 0.584 121.190 120.570 0.061 0.000 2.252 163 I HA -0.246 3.924 4.170 0.000 0.000 0.245 163 I C 2.497 178.737 176.117 0.205 0.000 1.102 163 I CA 1.018 62.398 61.300 0.133 0.000 1.385 163 I CB -0.159 37.929 38.000 0.146 0.000 1.064 163 I HN -0.011 nan 8.210 nan 0.000 0.414 164 R N 0.786 121.373 120.500 0.145 0.000 2.092 164 R HA -0.106 4.234 4.340 0.000 0.000 0.231 164 R C 2.258 178.633 176.300 0.125 0.000 1.119 164 R CA 1.036 57.228 56.100 0.154 0.000 0.970 164 R CB -0.182 30.182 30.300 0.106 0.000 0.864 164 R HN 0.328 nan 8.270 nan 0.000 0.440 165 K N -0.567 119.901 120.400 0.113 0.000 2.097 165 K HA -0.206 4.114 4.320 0.000 0.000 0.206 165 K C 1.994 178.667 176.600 0.121 0.000 1.049 165 K CA 1.637 57.984 56.287 0.100 0.000 0.933 165 K CB -0.205 32.350 32.500 0.091 0.000 0.717 165 K HN 0.310 nan 8.250 nan 0.000 0.442 166 H N 1.436 120.544 119.070 0.064 0.000 2.333 166 H HA -0.030 4.526 4.556 0.000 0.000 0.302 166 H C 0.777 176.144 175.328 0.064 0.000 1.075 166 H CA 1.352 57.439 56.048 0.065 0.000 1.348 166 H CB 0.258 30.065 29.762 0.075 0.000 1.393 166 H HN 0.052 nan 8.280 nan 0.000 0.509 167 K N 0.000 120.473 120.400 0.121 0.000 2.780 167 K HA 0.000 4.320 4.320 0.000 0.000 0.191 167 K CA 0.000 56.320 56.287 0.056 0.000 0.838 167 K CB 0.000 32.602 32.500 0.170 0.000 1.064 167 K HN 0.000 nan 8.250 nan 0.000 0.543