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 3c5o_1_A DATA FIRST_RESID 2 DATA SEQUENCE TPTLETKYVF TITARIGDVT SAGEIGTGVR RIIPILGGEV KGEGISGQVL DATA SEQUENCE PFGADFQIIR PNELIELEAK YAFETDDGAV VYVENVGIRF GPVELLRKXX DATA SEQUENCE XGEPVDPKVI YFRTRPRFET GHPNYQWLXQ YLFVGSAARH ADRVVIDVHQ DATA SEQUENCE VL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.704 174.700 0.007 0.000 1.109 2 T CA 0.000 62.104 62.100 0.006 0.000 1.349 2 T CB 0.000 68.872 68.868 0.006 0.000 0.612 3 P HA 0.367 nan 4.420 nan 0.000 0.265 3 P C -0.030 177.276 177.300 0.010 0.000 1.187 3 P CA -0.106 62.999 63.100 0.008 0.000 0.766 3 P CB 0.253 31.958 31.700 0.009 0.000 0.820 4 T N -0.279 114.281 114.554 0.010 0.000 2.932 4 T HA 0.712 5.061 4.350 -0.003 0.000 0.289 4 T C -0.919 173.789 174.700 0.013 0.000 1.039 4 T CA -0.921 61.186 62.100 0.011 0.000 1.024 4 T CB 1.479 70.354 68.868 0.011 0.000 1.090 4 T HN 0.284 nan 8.240 nan 0.000 0.496 5 L N 0.568 121.799 121.223 0.014 0.000 2.470 5 L HA 0.595 4.933 4.340 -0.003 0.000 0.268 5 L C -1.083 175.797 176.870 0.016 0.000 0.964 5 L CA -0.368 54.482 54.840 0.016 0.000 0.839 5 L CB 2.066 44.134 42.059 0.015 0.000 1.276 5 L HN 0.869 nan 8.230 nan 0.000 0.403 6 E N 2.311 122.523 120.200 0.020 0.000 2.199 6 E HA 0.700 5.048 4.350 -0.003 0.000 0.269 6 E C -0.986 175.629 176.600 0.025 0.000 0.899 6 E CA -0.617 55.795 56.400 0.021 0.000 0.772 6 E CB 1.957 31.670 29.700 0.021 0.000 1.155 6 E HN 0.686 nan 8.360 nan 0.000 0.408 7 T N -0.156 114.417 114.554 0.032 0.000 2.901 7 T HA 0.678 5.026 4.350 -0.003 0.000 0.293 7 T C -0.859 173.893 174.700 0.087 0.000 1.084 7 T CA -1.117 61.014 62.100 0.052 0.000 1.008 7 T CB 1.850 70.754 68.868 0.059 0.000 1.170 7 T HN 0.488 nan 8.240 nan 0.000 0.509 8 K N 0.750 121.217 120.400 0.113 0.000 2.525 8 K HA 0.441 4.759 4.320 -0.003 0.000 0.254 8 K C -1.538 175.148 176.600 0.142 0.000 0.934 8 K CA -1.084 55.285 56.287 0.137 0.000 0.802 8 K CB 1.616 34.145 32.500 0.050 0.000 1.295 8 K HN 0.665 nan 8.250 nan 0.000 0.433 9 Y N 3.626 123.942 120.300 0.027 0.000 2.717 9 Y HA 0.038 4.587 4.550 -0.002 0.000 0.330 9 Y C 0.678 176.498 175.900 -0.133 0.000 1.217 9 Y CA 0.843 58.793 58.100 -0.250 0.000 1.506 9 Y CB 0.877 39.216 38.460 -0.201 0.000 1.268 9 Y HN 0.500 nan 8.280 nan 0.000 0.561 10 V N 4.057 123.430 119.914 -0.903 0.000 3.090 10 V HA 0.402 4.520 4.120 -0.003 0.000 0.237 10 V C -0.397 175.311 176.094 -0.643 0.000 1.209 10 V CA 0.529 62.500 62.300 -0.549 0.000 1.209 10 V CB -0.371 31.443 31.823 -0.015 0.000 0.971 10 V HN 0.776 nan 8.190 nan 0.000 0.477 11 F N -1.681 117.715 119.950 -0.924 0.000 2.770 11 F HA 0.782 5.307 4.527 -0.003 0.000 0.313 11 F C -1.032 174.589 175.800 -0.300 0.000 1.154 11 F CA -0.758 56.909 58.000 -0.556 0.000 0.923 11 F CB 0.919 39.739 39.000 -0.300 0.000 1.301 11 F HN -0.218 nan 8.300 nan 0.000 0.449 12 T N 2.821 117.480 114.554 0.175 0.000 2.771 12 T HA 0.640 4.989 4.350 -0.003 0.000 0.281 12 T C -0.321 174.462 174.700 0.138 0.000 0.982 12 T CA -0.353 61.845 62.100 0.163 0.000 0.978 12 T CB 1.107 70.086 68.868 0.186 0.000 0.930 12 T HN 0.537 nan 8.240 nan 0.000 0.447 13 I N 3.209 123.848 120.570 0.115 0.000 2.315 13 I HA 0.268 4.437 4.170 -0.003 0.000 0.291 13 I C 0.288 176.422 176.117 0.027 0.000 1.006 13 I CA -0.489 60.849 61.300 0.063 0.000 1.265 13 I CB 1.224 39.319 38.000 0.160 0.000 1.387 13 I HN 0.532 nan 8.210 nan 0.000 0.475 14 T N 5.868 120.416 114.554 -0.009 0.000 2.770 14 T HA 0.565 4.914 4.350 -0.003 0.000 0.297 14 T C -0.010 174.654 174.700 -0.059 0.000 0.997 14 T CA -0.562 61.528 62.100 -0.018 0.000 0.949 14 T CB 1.145 70.006 68.868 -0.012 0.000 0.941 14 T HN 0.641 nan 8.240 nan 0.000 0.457 15 A N 4.308 127.073 122.820 -0.091 0.000 2.260 15 A HA 0.575 4.894 4.320 -0.003 0.000 0.314 15 A C 0.315 177.830 177.584 -0.114 0.000 1.257 15 A CA -0.878 51.051 52.037 -0.179 0.000 0.871 15 A CB 0.499 19.290 19.000 -0.348 0.000 1.166 15 A HN 0.770 nan 8.150 nan 0.000 0.522 16 R N 1.850 122.287 120.500 -0.105 0.000 2.265 16 R HA 0.427 4.766 4.340 -0.003 0.000 0.314 16 R C -0.547 175.707 176.300 -0.077 0.000 1.053 16 R CA -0.126 55.934 56.100 -0.067 0.000 0.931 16 R CB 0.639 30.908 30.300 -0.052 0.000 1.024 16 R HN 0.774 nan 8.270 nan 0.000 0.457 17 I N -1.105 119.434 120.570 -0.052 0.000 2.493 17 I HA 0.609 4.778 4.170 -0.003 0.000 0.298 17 I C 0.553 176.647 176.117 -0.037 0.000 0.998 17 I CA -0.738 60.529 61.300 -0.055 0.000 1.137 17 I CB 1.973 39.944 38.000 -0.048 0.000 1.310 17 I HN 0.499 nan 8.210 nan 0.000 0.445 18 G N 3.250 112.026 108.800 -0.040 0.000 2.630 18 G HA2 0.256 4.215 3.960 -0.003 0.000 0.223 18 G HA3 0.256 4.215 3.960 -0.003 0.000 0.223 18 G C -0.574 174.311 174.900 -0.024 0.000 1.434 18 G CA -0.620 44.463 45.100 -0.027 0.000 1.057 18 G HN 0.714 nan 8.290 nan 0.000 0.570 19 D N -0.165 120.224 120.400 -0.019 0.000 2.341 19 D HA 0.249 4.887 4.640 -0.003 0.000 0.245 19 D C 0.174 176.461 176.300 -0.021 0.000 1.106 19 D CA -0.060 53.931 54.000 -0.015 0.000 0.905 19 D CB 2.045 42.840 40.800 -0.008 0.000 1.202 19 D HN -0.060 nan 8.370 nan 0.000 0.426 20 V N 2.249 122.152 119.914 -0.018 0.000 2.555 20 V HA 0.105 4.223 4.120 -0.003 0.000 0.286 20 V C 0.667 176.754 176.094 -0.011 0.000 1.044 20 V CA 0.298 62.586 62.300 -0.020 0.000 1.026 20 V CB 1.186 32.999 31.823 -0.016 0.000 0.981 20 V HN 0.506 nan 8.190 nan 0.000 0.480 21 T N 4.119 118.667 114.554 -0.010 0.000 2.807 21 T HA 0.406 4.754 4.350 -0.003 0.000 0.279 21 T C -0.237 174.472 174.700 0.014 0.000 0.993 21 T CA -0.298 61.806 62.100 0.005 0.000 0.970 21 T CB 1.483 70.358 68.868 0.012 0.000 0.950 21 T HN 0.675 nan 8.240 nan 0.000 0.441 22 S N 1.155 116.867 115.700 0.019 0.000 2.482 22 S HA 0.622 5.090 4.470 -0.003 0.000 0.303 22 S C 0.869 175.488 174.600 0.032 0.000 1.091 22 S CA -0.594 57.622 58.200 0.025 0.000 1.057 22 S CB 1.014 64.225 63.200 0.018 0.000 1.031 22 S HN 0.794 nan 8.310 nan 0.000 0.485 23 A N 3.316 126.160 122.820 0.041 0.000 2.238 23 A HA 0.633 4.951 4.320 -0.003 0.000 0.210 23 A C 1.242 178.844 177.584 0.030 0.000 1.179 23 A CA 0.610 52.671 52.037 0.040 0.000 0.827 23 A CB -1.099 17.932 19.000 0.052 0.000 0.856 23 A HN 1.931 nan 8.150 nan 0.000 0.488 24 G N -0.829 107.987 108.800 0.026 0.000 2.549 24 G HA2 -0.052 3.906 3.960 -0.003 0.000 0.404 24 G HA3 -0.052 3.906 3.960 -0.003 0.000 0.404 24 G C -0.689 174.223 174.900 0.020 0.000 1.292 24 G CA -0.227 44.885 45.100 0.020 0.000 0.935 24 G HN 0.295 nan 8.290 nan 0.000 0.512 25 E N 0.120 120.329 120.200 0.016 0.000 2.227 25 E HA 0.504 4.853 4.350 -0.003 0.000 0.282 25 E C 0.666 177.274 176.600 0.013 0.000 1.015 25 E CA -0.313 56.095 56.400 0.014 0.000 0.823 25 E CB 0.948 30.654 29.700 0.011 0.000 1.081 25 E HN 0.999 nan 8.360 nan 0.000 0.396 26 I N 1.530 122.108 120.570 0.013 0.000 3.283 26 I HA 0.446 4.615 4.170 -0.003 0.000 0.342 26 I C 0.804 176.926 176.117 0.008 0.000 1.510 26 I CA -0.099 61.208 61.300 0.012 0.000 1.006 26 I CB 0.513 38.522 38.000 0.015 0.000 1.596 26 I HN 0.696 nan 8.210 nan 0.000 0.509 27 G N 2.388 111.192 108.800 0.006 0.000 3.078 27 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.227 27 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.227 27 G C 0.638 175.540 174.900 0.003 0.000 1.306 27 G CA 0.650 45.752 45.100 0.004 0.000 0.841 27 G HN 0.907 nan 8.290 nan 0.000 0.530 28 T N -1.330 113.226 114.554 0.004 0.000 3.331 28 T HA 0.718 5.066 4.350 -0.003 0.000 0.381 28 T C 0.727 175.429 174.700 0.004 0.000 1.656 28 T CA 0.894 62.995 62.100 0.001 0.000 1.453 28 T CB 0.660 69.527 68.868 -0.001 0.000 1.066 28 T HN 2.480 nan 8.240 nan 0.000 0.655 29 G N 1.373 110.176 108.800 0.005 0.000 2.733 29 G HA2 -0.048 3.910 3.960 -0.003 0.000 0.686 29 G HA3 -0.048 3.910 3.960 -0.003 0.000 0.686 29 G C -0.621 174.287 174.900 0.014 0.000 1.373 29 G CA -0.682 44.422 45.100 0.007 0.000 0.838 29 G HN 1.050 nan 8.290 nan 0.000 0.588 30 V N 1.939 121.862 119.914 0.016 0.000 2.508 30 V HA 0.419 4.537 4.120 -0.003 0.000 0.281 30 V C 1.099 177.211 176.094 0.030 0.000 1.041 30 V CA 0.162 62.474 62.300 0.020 0.000 1.016 30 V CB 1.253 33.086 31.823 0.017 0.000 0.984 30 V HN 0.932 nan 8.190 nan 0.000 0.478 31 R N 6.251 126.774 120.500 0.038 0.000 2.248 31 R HA 0.383 4.721 4.340 -0.003 0.000 0.328 31 R C -0.050 176.286 176.300 0.061 0.000 1.067 31 R CA -0.080 56.055 56.100 0.059 0.000 0.924 31 R CB 0.234 30.573 30.300 0.065 0.000 1.013 31 R HN 0.846 nan 8.270 nan 0.000 0.454 32 R N 4.344 124.883 120.500 0.065 0.000 2.795 32 R HA 0.551 4.890 4.340 -0.003 0.000 0.275 32 R C -1.263 175.062 176.300 0.041 0.000 0.981 32 R CA -0.777 55.350 56.100 0.045 0.000 0.917 32 R CB 1.274 31.585 30.300 0.018 0.000 1.202 32 R HN 0.552 nan 8.270 nan 0.000 0.469 33 I N 2.634 123.201 120.570 -0.006 0.000 2.582 33 I HA 0.427 4.596 4.170 -0.003 0.000 0.292 33 I C -0.574 175.459 176.117 -0.140 0.000 1.066 33 I CA -0.890 60.338 61.300 -0.120 0.000 1.053 33 I CB 2.391 40.327 38.000 -0.107 0.000 1.241 33 I HN 0.498 nan 8.210 nan 0.000 0.421 34 I N 7.119 127.565 120.570 -0.207 0.000 2.448 34 I HA 0.346 4.515 4.170 -0.003 0.000 0.281 34 I C -2.454 173.566 176.117 -0.161 0.000 1.027 34 I CA -1.815 59.402 61.300 -0.139 0.000 1.111 34 I CB 1.659 39.602 38.000 -0.096 0.000 1.236 34 I HN 0.206 nan 8.210 nan 0.000 0.452 35 P HA 0.165 nan 4.420 nan 0.000 0.268 35 P C -0.521 176.726 177.300 -0.087 0.000 1.205 35 P CA 0.092 63.137 63.100 -0.092 0.000 0.771 35 P CB 0.665 32.338 31.700 -0.044 0.000 0.858 36 I N 3.302 123.822 120.570 -0.084 0.000 2.331 36 I HA 0.140 4.308 4.170 -0.003 0.000 0.292 36 I C 1.209 177.274 176.117 -0.086 0.000 0.998 36 I CA -0.028 61.198 61.300 -0.124 0.000 1.267 36 I CB 0.748 38.627 38.000 -0.201 0.000 1.386 36 I HN 0.264 nan 8.210 nan 0.000 0.476 37 L N 5.963 127.134 121.223 -0.087 0.000 2.664 37 L HA 0.511 4.849 4.340 -0.003 0.000 0.233 37 L C 0.918 177.749 176.870 -0.065 0.000 1.113 37 L CA -0.057 54.751 54.840 -0.053 0.000 0.896 37 L CB -0.086 41.952 42.059 -0.036 0.000 1.163 37 L HN 0.859 nan 8.230 nan 0.000 0.497 38 G N -0.894 107.845 108.800 -0.101 0.000 2.339 38 G HA2 0.408 4.367 3.960 -0.003 0.000 0.275 38 G HA3 0.408 4.367 3.960 -0.003 0.000 0.275 38 G C -0.656 174.186 174.900 -0.097 0.000 1.323 38 G CA -0.099 44.948 45.100 -0.089 0.000 0.927 38 G HN 0.346 nan 8.290 nan 0.000 0.486 39 G N -1.481 107.277 108.800 -0.070 0.000 2.325 39 G HA2 0.525 4.483 3.960 -0.003 0.000 0.285 39 G HA3 0.525 4.483 3.960 -0.003 0.000 0.285 39 G C -1.272 173.594 174.900 -0.057 0.000 1.303 39 G CA 0.267 45.328 45.100 -0.066 0.000 0.970 39 G HN 1.046 nan 8.290 nan 0.000 0.490 40 E N -1.735 118.427 120.200 -0.062 0.000 2.408 40 E HA 0.613 4.961 4.350 -0.003 0.000 0.275 40 E C -1.350 175.178 176.600 -0.121 0.000 0.935 40 E CA -0.944 55.409 56.400 -0.077 0.000 0.775 40 E CB 3.060 32.726 29.700 -0.057 0.000 1.277 40 E HN 0.479 nan 8.360 nan 0.000 0.455 41 V N 1.854 121.650 119.914 -0.197 0.000 2.483 41 V HA 0.418 4.537 4.120 -0.003 0.000 0.297 41 V C -0.503 175.462 176.094 -0.215 0.000 1.027 41 V CA -0.695 61.416 62.300 -0.315 0.000 0.855 41 V CB 1.666 33.002 31.823 -0.812 0.000 0.995 41 V HN 0.487 nan 8.190 nan 0.000 0.424 42 K N 2.660 123.007 120.400 -0.089 0.000 2.427 42 K HA 0.838 5.157 4.320 -0.003 0.000 0.252 42 K C -0.275 176.366 176.600 0.069 0.000 0.931 42 K CA -0.243 56.032 56.287 -0.020 0.000 0.793 42 K CB 2.450 34.957 32.500 0.012 0.000 1.211 42 K HN 0.968 nan 8.250 nan 0.000 0.426 43 G N 1.536 110.371 108.800 0.059 0.000 2.430 43 G HA2 0.107 4.066 3.960 -0.003 0.000 0.300 43 G HA3 0.107 4.066 3.960 -0.003 0.000 0.300 43 G C -1.511 173.431 174.900 0.070 0.000 1.330 43 G CA -0.712 44.449 45.100 0.102 0.000 0.813 43 G HN 0.412 nan 8.290 nan 0.000 0.487 44 E N 0.502 120.743 120.200 0.069 0.000 2.498 44 E HA 0.327 4.675 4.350 -0.003 0.000 0.252 44 E C 1.440 178.056 176.600 0.026 0.000 1.025 44 E CA 1.320 57.744 56.400 0.040 0.000 0.938 44 E CB 0.550 30.263 29.700 0.022 0.000 0.947 44 E HN 1.738 nan 8.360 nan 0.000 0.478 45 G N 3.729 112.540 108.800 0.017 0.000 2.205 45 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.269 45 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.269 45 G C 0.444 175.369 174.900 0.042 0.000 0.977 45 G CA 0.560 45.670 45.100 0.016 0.000 0.652 45 G HN 0.518 nan 8.290 nan 0.000 0.539 46 I N 0.996 121.588 120.570 0.037 0.000 2.339 46 I HA 0.572 4.740 4.170 -0.003 0.000 0.290 46 I C 0.105 176.188 176.117 -0.057 0.000 0.994 46 I CA -0.489 60.815 61.300 0.006 0.000 1.191 46 I CB 2.089 40.051 38.000 -0.063 0.000 1.343 46 I HN 0.110 nan 8.210 nan 0.000 0.458 47 S N 4.597 120.257 115.700 -0.066 0.000 2.736 47 S HA 0.872 5.340 4.470 -0.003 0.000 0.285 47 S C -0.670 173.872 174.600 -0.096 0.000 1.163 47 S CA -0.370 57.784 58.200 -0.076 0.000 1.025 47 S CB 1.260 64.440 63.200 -0.033 0.000 1.030 47 S HN 0.900 nan 8.310 nan 0.000 0.486 48 G N 2.570 111.288 108.800 -0.136 0.000 2.645 48 G HA2 0.582 4.540 3.960 -0.003 0.000 0.292 48 G HA3 0.582 4.540 3.960 -0.003 0.000 0.292 48 G C -2.098 172.750 174.900 -0.087 0.000 1.415 48 G CA -0.580 44.460 45.100 -0.099 0.000 0.785 48 G HN 0.559 nan 8.290 nan 0.000 0.483 49 Q N 0.068 119.854 119.800 -0.025 0.000 2.333 49 Q HA 0.473 4.812 4.340 -0.003 0.000 0.267 49 Q C -0.340 175.676 176.000 0.027 0.000 1.012 49 Q CA -0.707 55.086 55.803 -0.017 0.000 0.824 49 Q CB 2.496 31.229 28.738 -0.009 0.000 1.290 49 Q HN 0.340 nan 8.270 nan 0.000 0.449 50 V N 3.983 123.900 119.914 0.004 0.000 2.521 50 V HA 0.093 4.212 4.120 -0.003 0.000 0.286 50 V C 0.706 176.762 176.094 -0.063 0.000 1.034 50 V CA -0.080 62.238 62.300 0.030 0.000 1.045 50 V CB 0.133 31.946 31.823 -0.017 0.000 0.974 50 V HN 0.572 nan 8.190 nan 0.000 0.480 51 L N 7.915 129.055 121.223 -0.139 0.000 2.439 51 L HA 0.268 4.606 4.340 -0.003 0.000 0.269 51 L C -1.516 175.108 176.870 -0.410 0.000 1.179 51 L CA -1.353 53.320 54.840 -0.278 0.000 0.828 51 L CB 0.425 42.261 42.059 -0.371 0.000 1.106 51 L HN 0.480 nan 8.230 nan 0.000 0.467 52 P HA 0.096 nan 4.420 nan 0.000 0.228 52 P C -1.106 176.233 177.300 0.063 0.000 1.748 52 P CA 0.201 63.263 63.100 -0.064 0.000 0.909 52 P CB -0.634 31.090 31.700 0.040 0.000 1.882 53 F N -2.763 117.223 119.950 0.061 0.000 2.817 53 F HA 0.774 5.300 4.527 -0.002 0.000 0.317 53 F C -0.062 175.801 175.800 0.105 0.000 1.168 53 F CA -0.769 57.272 58.000 0.069 0.000 0.911 53 F CB 0.505 39.548 39.000 0.072 0.000 1.337 53 F HN 0.268 nan 8.300 nan 0.000 0.464 54 G N -0.043 109.024 108.800 0.444 0.000 2.603 54 G HA2 0.579 4.537 3.960 -0.003 0.000 0.686 54 G HA3 0.579 4.537 3.960 -0.003 0.000 0.686 54 G C -1.463 173.523 174.900 0.142 0.000 1.286 54 G CA -0.006 45.306 45.100 0.354 0.000 0.871 54 G HN 2.609 nan 8.290 nan 0.000 0.568 55 A N -0.430 122.437 122.820 0.079 0.000 2.612 55 A HA 0.723 5.041 4.320 -0.003 0.000 0.293 55 A C -1.307 176.135 177.584 -0.237 0.000 1.075 55 A CA 0.272 52.172 52.037 -0.228 0.000 0.680 55 A CB 2.072 20.706 19.000 -0.611 0.000 1.279 55 A HN 1.296 nan 8.150 nan 0.000 0.411 56 D N 0.616 120.847 120.400 -0.281 0.000 2.274 56 D HA 0.583 5.222 4.640 -0.003 0.000 0.239 56 D C -1.407 174.704 176.300 -0.316 0.000 1.104 56 D CA 0.089 53.997 54.000 -0.154 0.000 0.840 56 D CB 0.282 41.057 40.800 -0.041 0.000 1.100 56 D HN 0.205 nan 8.370 nan 0.000 0.477 57 F N 2.787 122.781 119.950 0.073 0.000 2.361 57 F HA 0.325 4.851 4.527 -0.001 0.000 0.364 57 F C 0.841 176.668 175.800 0.045 0.000 1.120 57 F CA -0.625 57.408 58.000 0.055 0.000 1.102 57 F CB 1.086 40.120 39.000 0.056 0.000 1.183 57 F HN 0.081 nan 8.300 nan 0.000 0.476 58 Q N 3.532 123.428 119.800 0.159 0.000 2.301 58 Q HA 0.641 4.980 4.340 -0.003 0.000 0.267 58 Q C -0.983 175.068 176.000 0.085 0.000 1.035 58 Q CA -1.062 54.799 55.803 0.097 0.000 0.856 58 Q CB 3.065 31.828 28.738 0.041 0.000 1.337 58 Q HN 0.415 nan 8.270 nan 0.000 0.450 59 I N 2.572 123.177 120.570 0.058 0.000 2.436 59 I HA 0.387 4.556 4.170 -0.003 0.000 0.289 59 I C -0.472 175.656 176.117 0.019 0.000 1.010 59 I CA -0.585 60.738 61.300 0.039 0.000 1.098 59 I CB 1.534 39.553 38.000 0.032 0.000 1.266 59 I HN 0.564 nan 8.210 nan 0.000 0.434 60 I N 6.259 126.839 120.570 0.016 0.000 2.315 60 I HA 0.329 4.498 4.170 -0.003 0.000 0.291 60 I C 0.712 176.832 176.117 0.005 0.000 1.006 60 I CA -0.579 60.727 61.300 0.009 0.000 1.265 60 I CB 0.692 38.699 38.000 0.011 0.000 1.387 60 I HN 0.407 nan 8.210 nan 0.000 0.475 61 R N 6.448 126.945 120.500 -0.006 0.000 2.615 61 R HA 0.201 4.540 4.340 -0.003 0.000 0.270 61 R C -1.450 174.850 176.300 -0.000 0.000 1.081 61 R CA -1.390 54.701 56.100 -0.015 0.000 1.154 61 R CB 0.202 30.473 30.300 -0.049 0.000 1.063 61 R HN 0.319 nan 8.270 nan 0.000 0.519 62 P HA -0.205 nan 4.420 nan 0.000 0.218 62 P C 0.293 177.608 177.300 0.025 0.000 1.146 62 P CA 1.407 64.513 63.100 0.010 0.000 0.820 62 P CB 0.053 31.756 31.700 0.004 0.000 0.778 63 N N -1.439 117.279 118.700 0.030 0.000 2.251 63 N HA -0.013 4.726 4.740 -0.003 0.000 0.217 63 N C 0.131 175.736 175.510 0.158 0.000 1.124 63 N CA 0.115 53.212 53.050 0.078 0.000 0.843 63 N CB -0.259 38.266 38.487 0.063 0.000 1.024 63 N HN -0.017 nan 8.380 nan 0.000 0.501 64 E N -0.628 119.637 120.200 0.108 0.000 4.129 64 E HA -0.199 4.150 4.350 -0.003 0.000 0.354 64 E C -0.175 176.541 176.600 0.193 0.000 0.673 64 E CA 0.257 56.734 56.400 0.129 0.000 1.347 64 E CB -1.653 28.125 29.700 0.130 0.000 1.722 64 E HN 0.518 nan 8.360 nan 0.000 0.410 65 L N 1.426 122.738 121.223 0.148 0.000 2.397 65 L HA 0.348 4.686 4.340 -0.003 0.000 0.271 65 L C 0.244 177.118 176.870 0.006 0.000 1.148 65 L CA -0.158 54.713 54.840 0.051 0.000 0.825 65 L CB 0.398 42.225 42.059 -0.387 0.000 1.117 65 L HN -0.002 nan 8.230 nan 0.000 0.456 66 I N 4.574 125.152 120.570 0.013 0.000 2.382 66 I HA 0.269 4.437 4.170 -0.003 0.000 0.286 66 I C -0.550 175.566 176.117 -0.003 0.000 1.002 66 I CA -0.569 60.725 61.300 -0.010 0.000 1.135 66 I CB 1.634 39.604 38.000 -0.050 0.000 1.288 66 I HN 0.647 nan 8.210 nan 0.000 0.448 67 E N 7.162 127.367 120.200 0.009 0.000 2.200 67 E HA 0.498 4.847 4.350 -0.003 0.000 0.283 67 E C -1.116 175.518 176.600 0.057 0.000 1.015 67 E CA -0.513 55.907 56.400 0.033 0.000 0.819 67 E CB 1.539 31.256 29.700 0.027 0.000 1.081 67 E HN 0.398 nan 8.360 nan 0.000 0.397 68 L N 2.464 123.738 121.223 0.085 0.000 2.334 68 L HA 0.494 4.833 4.340 -0.003 0.000 0.276 68 L C -0.077 176.870 176.870 0.128 0.000 1.014 68 L CA -0.498 54.409 54.840 0.112 0.000 0.815 68 L CB 1.493 43.645 42.059 0.155 0.000 1.268 68 L HN 0.548 nan 8.230 nan 0.000 0.428 69 E N 1.915 122.209 120.200 0.156 0.000 2.759 69 E HA 0.546 4.894 4.350 -0.003 0.000 0.318 69 E C -1.480 175.262 176.600 0.236 0.000 1.093 69 E CA -0.307 56.196 56.400 0.172 0.000 0.762 69 E CB 1.274 31.076 29.700 0.170 0.000 1.543 69 E HN 0.702 nan 8.360 nan 0.000 0.381 70 A N 4.098 127.044 122.820 0.211 0.000 2.292 70 A HA 0.612 4.930 4.320 -0.003 0.000 0.319 70 A C -0.582 177.162 177.584 0.268 0.000 1.206 70 A CA -0.631 51.573 52.037 0.279 0.000 0.835 70 A CB 0.769 19.970 19.000 0.335 0.000 1.164 70 A HN 0.387 nan 8.150 nan 0.000 0.505 71 K N 2.134 122.741 120.400 0.344 0.000 2.413 71 K HA 0.600 4.919 4.320 -0.003 0.000 0.257 71 K C -1.390 175.455 176.600 0.407 0.000 0.946 71 K CA -0.307 56.137 56.287 0.262 0.000 0.823 71 K CB 1.685 34.400 32.500 0.358 0.000 1.109 71 K HN 0.829 nan 8.250 nan 0.000 0.427 72 Y N -0.714 119.683 120.300 0.161 0.000 3.008 72 Y HA 0.778 5.326 4.550 -0.002 0.000 0.306 72 Y C -1.685 174.294 175.900 0.131 0.000 1.643 72 Y CA -1.465 56.713 58.100 0.130 0.000 1.087 72 Y CB 0.969 39.428 38.460 -0.002 0.000 1.760 72 Y HN 0.497 nan 8.280 nan 0.000 0.438 73 A N 0.513 123.428 122.820 0.158 0.000 2.606 73 A HA 0.797 5.116 4.320 -0.003 0.000 0.293 73 A C -1.942 175.713 177.584 0.118 0.000 1.082 73 A CA -0.559 51.514 52.037 0.061 0.000 0.685 73 A CB 1.302 20.385 19.000 0.138 0.000 1.284 73 A HN 1.237 nan 8.150 nan 0.000 0.408 74 F N -0.620 119.311 119.950 -0.032 0.000 2.603 74 F HA 0.869 5.395 4.527 -0.002 0.000 0.317 74 F C -0.497 175.225 175.800 -0.130 0.000 1.066 74 F CA -0.765 57.184 58.000 -0.084 0.000 0.941 74 F CB 1.744 40.684 39.000 -0.099 0.000 1.291 74 F HN 0.634 nan 8.300 nan 0.000 0.472 75 E N 1.765 122.033 120.200 0.114 0.000 2.191 75 E HA 0.356 4.704 4.350 -0.003 0.000 0.263 75 E C -0.880 175.737 176.600 0.027 0.000 0.881 75 E CA -0.833 55.567 56.400 -0.001 0.000 0.757 75 E CB 1.741 31.438 29.700 -0.006 0.000 1.147 75 E HN 0.912 nan 8.360 nan 0.000 0.414 76 T N 1.292 115.807 114.554 -0.065 0.000 2.849 76 T HA 0.112 4.460 4.350 -0.003 0.000 0.284 76 T C 0.708 175.373 174.700 -0.059 0.000 1.004 76 T CA -0.529 61.519 62.100 -0.088 0.000 1.021 76 T CB 0.953 69.698 68.868 -0.206 0.000 1.013 76 T HN 0.309 nan 8.240 nan 0.000 0.527 77 D N 0.973 121.352 120.400 -0.036 0.000 2.149 77 D HA -0.088 4.551 4.640 -0.003 0.000 0.198 77 D C 1.586 177.886 176.300 -0.001 0.000 0.990 77 D CA 1.606 55.598 54.000 -0.013 0.000 0.839 77 D CB -0.367 40.429 40.800 -0.006 0.000 0.948 77 D HN 0.873 nan 8.370 nan 0.000 0.460 78 D N -1.171 119.230 120.400 0.001 0.000 2.378 78 D HA 0.106 4.744 4.640 -0.003 0.000 0.227 78 D C 1.423 177.739 176.300 0.028 0.000 1.012 78 D CA 0.809 54.827 54.000 0.030 0.000 0.905 78 D CB -0.326 40.512 40.800 0.063 0.000 0.895 78 D HN 0.251 nan 8.370 nan 0.000 0.532 79 G N -0.943 107.843 108.800 -0.023 0.000 2.159 79 G HA2 -0.119 3.839 3.960 -0.003 0.000 0.227 79 G HA3 -0.119 3.839 3.960 -0.003 0.000 0.227 79 G C 0.399 175.280 174.900 -0.032 0.000 0.986 79 G CA -0.075 45.027 45.100 0.002 0.000 0.651 79 G HN 0.801 nan 8.290 nan 0.000 0.523 80 A N -0.004 122.667 122.820 -0.248 0.000 2.450 80 A HA 0.650 4.969 4.320 -0.003 0.000 0.255 80 A C 0.423 177.824 177.584 -0.305 0.000 1.096 80 A CA 0.340 52.164 52.037 -0.355 0.000 0.778 80 A CB 0.920 19.407 19.000 -0.855 0.000 1.031 80 A HN 1.157 nan 8.150 nan 0.000 0.494 81 V N 3.987 123.774 119.914 -0.211 0.000 2.370 81 V HA 0.399 4.517 4.120 -0.003 0.000 0.283 81 V C -0.295 175.586 176.094 -0.355 0.000 1.023 81 V CA -0.400 61.755 62.300 -0.241 0.000 0.857 81 V CB 1.377 33.146 31.823 -0.089 0.000 0.985 81 V HN 0.608 nan 8.190 nan 0.000 0.443 82 V N 5.465 124.991 119.914 -0.646 0.000 2.407 82 V HA 0.317 4.435 4.120 -0.003 0.000 0.291 82 V C -0.683 175.141 176.094 -0.450 0.000 1.018 82 V CA -0.858 61.016 62.300 -0.711 0.000 0.842 82 V CB 1.555 32.555 31.823 -1.372 0.000 0.996 82 V HN 0.768 nan 8.190 nan 0.000 0.426 83 Y N 5.985 126.123 120.300 -0.270 0.000 2.377 83 Y HA 0.518 5.066 4.550 -0.002 0.000 0.330 83 Y C -0.293 175.513 175.900 -0.157 0.000 1.108 83 Y CA -0.355 57.650 58.100 -0.159 0.000 1.308 83 Y CB 1.126 39.539 38.460 -0.080 0.000 1.216 83 Y HN 0.380 nan 8.280 nan 0.000 0.518 84 V N 7.114 126.590 119.914 -0.730 0.000 2.409 84 V HA 0.284 4.403 4.120 -0.003 0.000 0.291 84 V C -0.646 174.844 176.094 -1.008 0.000 1.020 84 V CA -1.027 60.774 62.300 -0.832 0.000 0.848 84 V CB 1.468 32.757 31.823 -0.890 0.000 0.990 84 V HN 0.756 nan 8.190 nan 0.000 0.430 85 E N 3.721 123.415 120.200 -0.843 0.000 2.102 85 E HA 0.379 4.727 4.350 -0.003 0.000 0.263 85 E C -0.783 175.611 176.600 -0.344 0.000 0.894 85 E CA -0.413 55.688 56.400 -0.498 0.000 0.746 85 E CB 0.847 30.311 29.700 -0.393 0.000 1.129 85 E HN 0.650 nan 8.360 nan 0.000 0.416 86 N N 3.518 122.111 118.700 -0.179 0.000 2.518 86 N HA 0.271 5.010 4.740 -0.003 0.000 0.254 86 N C -1.802 173.725 175.510 0.029 0.000 0.979 86 N CA -0.404 52.601 53.050 -0.075 0.000 0.930 86 N CB 1.345 39.852 38.487 0.033 0.000 1.152 86 N HN 0.118 nan 8.380 nan 0.000 0.505 87 V N 1.979 121.903 119.914 0.015 0.000 2.448 87 V HA 0.950 5.069 4.120 -0.003 0.000 0.295 87 V C 0.704 176.846 176.094 0.080 0.000 1.025 87 V CA -0.477 61.856 62.300 0.055 0.000 0.859 87 V CB 1.106 32.948 31.823 0.032 0.000 0.988 87 V HN 0.744 nan 8.190 nan 0.000 0.431 88 G N 4.012 112.883 108.800 0.119 0.000 2.619 88 G HA2 0.784 4.743 3.960 -0.003 0.000 0.305 88 G HA3 0.784 4.743 3.960 -0.003 0.000 0.305 88 G C -1.514 173.483 174.900 0.162 0.000 1.330 88 G CA -0.534 44.660 45.100 0.156 0.000 0.789 88 G HN 0.952 nan 8.290 nan 0.000 0.487 89 I N -2.282 118.416 120.570 0.212 0.000 2.647 89 I HA 0.887 5.056 4.170 -0.003 0.000 0.295 89 I C -0.819 175.438 176.117 0.234 0.000 1.078 89 I CA -1.219 60.190 61.300 0.181 0.000 1.048 89 I CB 2.612 40.707 38.000 0.159 0.000 1.239 89 I HN 0.595 nan 8.210 nan 0.000 0.421 90 R N 5.056 125.601 120.500 0.076 0.000 2.599 90 R HA 0.746 5.084 4.340 -0.003 0.000 0.295 90 R C -2.206 174.215 176.300 0.201 0.000 0.963 90 R CA -0.443 55.645 56.100 -0.021 0.000 0.883 90 R CB 2.013 31.956 30.300 -0.595 0.000 1.171 90 R HN 0.856 nan 8.270 nan 0.000 0.450 91 F N 1.787 121.772 119.950 0.059 0.000 2.779 91 F HA 0.697 5.223 4.527 -0.002 0.000 0.316 91 F C -0.629 175.213 175.800 0.070 0.000 1.164 91 F CA 0.057 58.091 58.000 0.056 0.000 0.924 91 F CB 2.380 41.421 39.000 0.068 0.000 1.348 91 F HN 0.757 nan 8.300 nan 0.000 0.467 92 G N 1.675 110.048 108.800 -0.712 0.000 2.356 92 G HA2 0.287 4.245 3.960 -0.003 0.000 0.288 92 G HA3 0.287 4.245 3.960 -0.003 0.000 0.288 92 G C -3.313 171.268 174.900 -0.532 0.000 1.302 92 G CA -1.004 43.807 45.100 -0.482 0.000 0.887 92 G HN 0.375 nan 8.290 nan 0.000 0.521 93 P HA 0.251 nan 4.420 nan 0.000 0.261 93 P C 1.313 178.517 177.300 -0.159 0.000 1.183 93 P CA -0.261 62.719 63.100 -0.200 0.000 0.761 93 P CB 1.200 32.830 31.700 -0.117 0.000 0.785 94 V N 3.524 123.362 119.914 -0.127 0.000 2.278 94 V HA -0.286 3.832 4.120 -0.003 0.000 0.251 94 V C 2.273 178.339 176.094 -0.047 0.000 1.062 94 V CA 1.916 64.176 62.300 -0.067 0.000 1.038 94 V CB -0.658 31.147 31.823 -0.029 0.000 0.646 94 V HN 0.645 nan 8.190 nan 0.000 0.447 95 E N -0.378 119.796 120.200 -0.044 0.000 2.097 95 E HA -0.227 4.122 4.350 -0.003 0.000 0.196 95 E C 2.141 178.721 176.600 -0.033 0.000 1.000 95 E CA 1.611 57.992 56.400 -0.032 0.000 0.804 95 E CB -0.277 29.406 29.700 -0.029 0.000 0.740 95 E HN 0.566 nan 8.360 nan 0.000 0.454 96 L N 0.301 121.497 121.223 -0.045 0.000 2.156 96 L HA -0.122 4.216 4.340 -0.003 0.000 0.208 96 L C 2.567 179.411 176.870 -0.042 0.000 1.095 96 L CA 0.506 55.322 54.840 -0.041 0.000 0.770 96 L CB -0.411 41.621 42.059 -0.046 0.000 0.914 96 L HN 0.103 nan 8.230 nan 0.000 0.439 97 L N -0.533 120.659 121.223 -0.051 0.000 2.027 97 L HA -0.178 4.161 4.340 -0.003 0.000 0.206 97 L C 2.753 179.605 176.870 -0.029 0.000 1.074 97 L CA 1.175 55.990 54.840 -0.043 0.000 0.745 97 L CB -0.535 41.505 42.059 -0.031 0.000 0.898 97 L HN 0.141 nan 8.230 nan 0.000 0.433 98 R N -0.016 120.471 120.500 -0.022 0.000 2.127 98 R HA -0.096 4.242 4.340 -0.003 0.000 0.238 98 R C 1.339 177.630 176.300 -0.015 0.000 1.134 98 R CA 1.138 57.229 56.100 -0.014 0.000 0.975 98 R CB -0.019 30.274 30.300 -0.011 0.000 0.865 98 R HN 0.200 nan 8.270 nan 0.000 0.447 104 E N 0.974 121.180 120.200 0.009 0.000 2.283 104 E HA 0.486 4.835 4.350 -0.003 0.000 0.267 104 E C -2.356 174.258 176.600 0.023 0.000 1.045 104 E CA -1.855 54.553 56.400 0.014 0.000 0.884 104 E CB 1.588 31.293 29.700 0.007 0.000 1.106 104 E HN 0.128 nan 8.360 nan 0.000 0.408 105 P HA 0.089 nan 4.420 nan 0.000 0.276 105 P C -1.138 176.185 177.300 0.039 0.000 1.253 105 P CA -0.110 63.022 63.100 0.053 0.000 0.766 105 P CB 0.553 32.286 31.700 0.054 0.000 0.845 106 V N 2.627 122.565 119.914 0.039 0.000 2.680 106 V HA 0.255 4.374 4.120 -0.003 0.000 0.309 106 V C 0.052 176.165 176.094 0.032 0.000 1.052 106 V CA -0.744 61.569 62.300 0.021 0.000 0.908 106 V CB 2.125 33.947 31.823 -0.002 0.000 1.001 106 V HN 0.408 nan 8.190 nan 0.000 0.431 107 D N 4.801 125.218 120.400 0.028 0.000 2.382 107 D HA 0.210 4.849 4.640 -0.003 0.000 0.259 107 D C -1.546 174.768 176.300 0.024 0.000 1.224 107 D CA -1.616 52.404 54.000 0.034 0.000 0.894 107 D CB 1.753 42.568 40.800 0.025 0.000 1.127 107 D HN 0.228 nan 8.370 nan 0.000 0.487 108 P HA -0.100 nan 4.420 nan 0.000 0.223 108 P C 0.377 177.695 177.300 0.029 0.000 1.144 108 P CA 1.002 64.115 63.100 0.022 0.000 0.783 108 P CB 0.192 31.902 31.700 0.017 0.000 0.771 109 K N -0.704 119.711 120.400 0.025 0.000 2.504 109 K HA 0.125 4.443 4.320 -0.003 0.000 0.199 109 K C 0.687 177.303 176.600 0.026 0.000 1.028 109 K CA 0.267 56.567 56.287 0.022 0.000 1.164 109 K CB 0.204 32.714 32.500 0.017 0.000 0.877 109 K HN 0.114 nan 8.250 nan 0.000 0.508 110 V N 0.225 120.155 119.914 0.027 0.000 3.562 110 V HA 0.106 4.225 4.120 -0.003 0.000 0.270 110 V C 0.393 176.505 176.094 0.030 0.000 1.418 110 V CA 0.002 62.314 62.300 0.020 0.000 1.033 110 V CB 0.520 32.344 31.823 0.002 0.000 0.820 110 V HN 0.143 nan 8.190 nan 0.000 0.441 111 I N 0.539 121.137 120.570 0.046 0.000 2.353 111 I HA 0.283 4.451 4.170 -0.003 0.000 0.293 111 I C -0.339 175.866 176.117 0.146 0.000 0.992 111 I CA -0.844 60.497 61.300 0.068 0.000 1.268 111 I CB 0.714 38.743 38.000 0.049 0.000 1.387 111 I HN 0.228 nan 8.210 nan 0.000 0.478 112 Y N 7.256 127.602 120.300 0.076 0.000 2.486 112 Y HA 0.272 4.821 4.550 -0.003 0.000 0.348 112 Y C -0.894 175.151 175.900 0.241 0.000 1.000 112 Y CA 0.010 58.196 58.100 0.145 0.000 1.253 112 Y CB 0.411 38.962 38.460 0.152 0.000 1.140 112 Y HN 0.434 nan 8.280 nan 0.000 0.526 113 F N 8.313 128.056 119.950 -0.345 0.000 3.090 113 F HA 0.504 5.030 4.527 -0.003 0.000 0.381 113 F C -1.361 174.269 175.800 -0.283 0.000 1.231 113 F CA -0.903 56.986 58.000 -0.185 0.000 1.177 113 F CB 0.295 39.244 39.000 -0.085 0.000 1.598 113 F HN 0.430 nan 8.300 nan 0.000 0.589 114 R N 2.726 123.221 120.500 -0.009 0.000 2.725 114 R HA 0.566 4.904 4.340 -0.003 0.000 0.277 114 R C -0.740 175.593 176.300 0.056 0.000 0.987 114 R CA -0.626 55.398 56.100 -0.127 0.000 0.901 114 R CB 2.131 32.273 30.300 -0.264 0.000 1.207 114 R HN 0.643 nan 8.270 nan 0.000 0.463 115 T N -1.903 112.659 114.554 0.014 0.000 2.841 115 T HA 0.514 4.863 4.350 -0.003 0.000 0.296 115 T C -0.624 174.099 174.700 0.037 0.000 1.166 115 T CA -1.000 61.131 62.100 0.052 0.000 1.007 115 T CB 2.680 71.570 68.868 0.037 0.000 1.253 115 T HN 0.456 nan 8.240 nan 0.000 0.511 116 R N 1.979 122.496 120.500 0.028 0.000 2.358 116 R HA 0.419 4.758 4.340 -0.003 0.000 0.309 116 R C -2.881 173.379 176.300 -0.067 0.000 1.026 116 R CA -2.179 53.930 56.100 0.015 0.000 0.909 116 R CB 1.336 31.651 30.300 0.026 0.000 1.153 116 R HN 0.506 nan 8.270 nan 0.000 0.515 117 P HA 0.267 nan 4.420 nan 0.000 0.286 117 P C -1.064 175.847 177.300 -0.649 0.000 1.269 117 P CA -0.400 62.445 63.100 -0.425 0.000 0.787 117 P CB 1.212 32.635 31.700 -0.461 0.000 0.920 118 R N 2.835 122.906 120.500 -0.715 0.000 2.514 118 R HA 0.621 4.959 4.340 -0.003 0.000 0.301 118 R C -0.931 174.888 176.300 -0.802 0.000 0.962 118 R CA -0.634 55.145 56.100 -0.534 0.000 0.882 118 R CB 0.802 30.937 30.300 -0.275 0.000 1.143 118 R HN 0.354 nan 8.270 nan 0.000 0.452 119 F N 1.048 120.909 119.950 -0.148 0.000 2.551 119 F HA 0.408 4.933 4.527 -0.003 0.000 0.316 119 F C -0.067 175.661 175.800 -0.120 0.000 1.089 119 F CA -0.732 57.139 58.000 -0.215 0.000 0.915 119 F CB 2.132 40.973 39.000 -0.264 0.000 1.186 119 F HN 0.303 nan 8.300 nan 0.000 0.456 120 E N 1.283 121.542 120.200 0.098 0.000 2.246 120 E HA 0.672 5.021 4.350 -0.003 0.000 0.266 120 E C -1.306 175.323 176.600 0.048 0.000 0.880 120 E CA -0.844 55.627 56.400 0.119 0.000 0.762 120 E CB 2.572 32.414 29.700 0.237 0.000 1.180 120 E HN 0.654 nan 8.360 nan 0.000 0.416 121 T N -0.712 113.855 114.554 0.022 0.000 2.853 121 T HA 0.411 4.759 4.350 -0.003 0.000 0.311 121 T C 0.608 175.332 174.700 0.041 0.000 1.307 121 T CA -0.894 61.203 62.100 -0.005 0.000 1.019 121 T CB 1.624 70.476 68.868 -0.026 0.000 1.264 121 T HN 0.496 nan 8.240 nan 0.000 0.497 122 G N -0.856 107.971 108.800 0.046 0.000 3.088 122 G HA2 0.119 4.078 3.960 -0.003 0.000 0.217 122 G HA3 0.119 4.078 3.960 -0.003 0.000 0.217 122 G C 0.253 175.201 174.900 0.080 0.000 1.159 122 G CA -0.133 44.998 45.100 0.052 0.000 0.760 122 G HN 0.891 nan 8.290 nan 0.000 0.550 123 H N 1.291 120.392 119.070 0.052 0.000 2.848 123 H HA 0.236 4.791 4.556 -0.003 0.000 0.317 123 H C -1.233 174.183 175.328 0.148 0.000 1.046 123 H CA -1.179 54.935 56.048 0.109 0.000 1.470 123 H CB 1.823 31.679 29.762 0.156 0.000 1.483 123 H HN -0.071 nan 8.280 nan 0.000 0.548 124 P HA -0.165 nan 4.420 nan 0.000 0.218 124 P C 0.488 177.910 177.300 0.204 0.000 1.148 124 P CA 1.168 64.300 63.100 0.054 0.000 0.822 124 P CB 0.328 31.998 31.700 -0.050 0.000 0.784 125 N N -2.274 116.669 118.700 0.404 0.000 2.398 125 N HA -0.010 4.728 4.740 -0.003 0.000 0.188 125 N C 0.252 175.753 175.510 -0.016 0.000 1.122 125 N CA 0.611 53.776 53.050 0.193 0.000 0.866 125 N CB -0.193 38.365 38.487 0.119 0.000 0.970 125 N HN 0.326 nan 8.380 nan 0.000 0.462 126 Y N -0.290 120.194 120.300 0.307 0.000 2.675 126 Y HA 0.260 4.808 4.550 -0.003 0.000 0.248 126 Y C 1.426 177.232 175.900 -0.155 0.000 1.161 126 Y CA -0.411 57.664 58.100 -0.043 0.000 1.203 126 Y CB 0.566 38.913 38.460 -0.189 0.000 1.262 126 Y HN -0.176 nan 8.280 nan 0.000 0.544 127 Q N 0.636 120.557 119.800 0.202 0.000 2.197 127 Q HA -0.208 4.131 4.340 -0.003 0.000 0.207 127 Q C 1.975 178.107 176.000 0.221 0.000 0.984 127 Q CA 1.707 57.620 55.803 0.183 0.000 0.869 127 Q CB -0.616 28.241 28.738 0.200 0.000 0.906 127 Q HN 0.798 nan 8.270 nan 0.000 0.426 128 W N 0.077 121.511 121.300 0.223 0.000 2.421 128 W HA -0.031 4.628 4.660 -0.002 0.000 0.270 128 W C 0.291 177.114 176.519 0.507 0.000 1.233 128 W CA -0.327 57.233 57.345 0.358 0.000 1.226 128 W CB -0.893 28.725 29.460 0.264 0.000 1.121 128 W HN -0.025 nan 8.180 nan 0.000 0.579 132 Y N -0.044 120.364 120.300 0.180 0.000 2.576 132 Y HA 0.547 5.096 4.550 -0.002 0.000 0.346 132 Y C -0.431 175.458 175.900 -0.020 0.000 1.018 132 Y CA -1.181 56.917 58.100 -0.003 0.000 1.050 132 Y CB 1.390 39.735 38.460 -0.191 0.000 1.280 132 Y HN -0.074 nan 8.280 nan 0.000 0.474 133 L N 1.859 123.099 121.223 0.029 0.000 2.395 133 L HA 0.415 4.754 4.340 -0.003 0.000 0.269 133 L C -1.163 175.577 176.870 -0.216 0.000 1.133 133 L CA 0.146 55.003 54.840 0.029 0.000 0.812 133 L CB 0.146 42.223 42.059 0.030 0.000 1.125 133 L HN 0.413 nan 8.230 nan 0.000 0.452 134 F N 1.614 121.647 119.950 0.138 0.000 2.563 134 F HA 0.674 5.199 4.527 -0.003 0.000 0.316 134 F C -0.387 175.454 175.800 0.067 0.000 1.076 134 F CA -0.936 57.141 58.000 0.128 0.000 0.921 134 F CB 1.938 41.059 39.000 0.201 0.000 1.209 134 F HN -0.034 nan 8.300 nan 0.000 0.462 135 V N 1.274 121.331 119.914 0.239 0.000 2.656 135 V HA 0.782 4.900 4.120 -0.003 0.000 0.307 135 V C -0.034 176.158 176.094 0.164 0.000 1.051 135 V CA -0.820 61.567 62.300 0.144 0.000 0.893 135 V CB 1.812 33.684 31.823 0.082 0.000 0.999 135 V HN 0.910 nan 8.190 nan 0.000 0.426 136 G N 1.391 110.240 108.800 0.082 0.000 2.388 136 G HA2 0.546 4.504 3.960 -0.003 0.000 0.330 136 G HA3 0.546 4.504 3.960 -0.003 0.000 0.330 136 G C -0.684 174.195 174.900 -0.036 0.000 1.142 136 G CA -0.409 44.719 45.100 0.046 0.000 0.908 136 G HN 0.658 nan 8.290 nan 0.000 0.473 137 S N 0.040 115.724 115.700 -0.027 0.000 2.530 137 S HA 0.741 5.210 4.470 -0.003 0.000 0.322 137 S C 0.085 174.545 174.600 -0.233 0.000 1.085 137 S CA -0.315 57.801 58.200 -0.140 0.000 1.096 137 S CB 0.699 63.859 63.200 -0.065 0.000 0.988 137 S HN 1.190 nan 8.310 nan 0.000 0.466 138 A N 3.471 125.983 122.820 -0.513 0.000 2.386 138 A HA 0.994 5.312 4.320 -0.003 0.000 0.308 138 A C -0.537 176.752 177.584 -0.492 0.000 1.128 138 A CA -0.656 50.943 52.037 -0.730 0.000 0.789 138 A CB 1.575 19.709 19.000 -1.444 0.000 1.325 138 A HN 1.293 nan 8.150 nan 0.000 0.437 139 A N 0.820 123.495 122.820 -0.242 0.000 2.393 139 A HA 0.740 5.059 4.320 -0.003 0.000 0.306 139 A C -0.449 177.090 177.584 -0.075 0.000 1.050 139 A CA -0.576 51.429 52.037 -0.053 0.000 0.724 139 A CB 1.128 20.078 19.000 -0.083 0.000 1.248 139 A HN 0.749 nan 8.150 nan 0.000 0.424 140 R N 1.982 122.443 120.500 -0.065 0.000 2.294 140 R HA 0.485 4.823 4.340 -0.003 0.000 0.319 140 R C -0.888 175.162 176.300 -0.417 0.000 0.984 140 R CA -0.405 55.631 56.100 -0.107 0.000 0.861 140 R CB 0.611 30.917 30.300 0.010 0.000 1.104 140 R HN 0.946 nan 8.270 nan 0.000 0.451 141 H N 0.971 120.078 119.070 0.062 0.000 2.754 141 H HA 0.278 4.833 4.556 -0.003 0.000 0.352 141 H C 0.571 175.910 175.328 0.019 0.000 1.213 141 H CA -0.452 55.615 56.048 0.031 0.000 1.244 141 H CB 1.842 31.616 29.762 0.021 0.000 1.843 141 H HN 0.685 nan 8.280 nan 0.000 0.587 142 A N 0.292 123.195 122.820 0.139 0.000 2.067 142 A HA -0.167 4.152 4.320 -0.003 0.000 0.219 142 A C 1.132 178.745 177.584 0.048 0.000 1.158 142 A CA 1.981 54.058 52.037 0.065 0.000 0.661 142 A CB -0.402 18.626 19.000 0.046 0.000 0.801 142 A HN 0.720 nan 8.150 nan 0.000 0.452 143 D N -1.806 118.630 120.400 0.060 0.000 2.474 143 D HA 0.126 4.765 4.640 -0.003 0.000 0.213 143 D C 0.592 176.910 176.300 0.030 0.000 1.120 143 D CA 0.032 54.050 54.000 0.030 0.000 0.836 143 D CB -0.027 40.782 40.800 0.014 0.000 1.019 143 D HN 0.636 nan 8.370 nan 0.000 0.507 144 R N -1.065 119.477 120.500 0.070 0.000 2.690 144 R HA 0.616 4.954 4.340 -0.003 0.000 0.269 144 R C -2.158 174.205 176.300 0.106 0.000 1.037 144 R CA -0.959 55.180 56.100 0.065 0.000 0.877 144 R CB 1.083 31.419 30.300 0.059 0.000 1.255 144 R HN -0.155 nan 8.270 nan 0.000 0.467 145 V N 1.979 121.932 119.914 0.064 0.000 2.448 145 V HA 0.380 4.498 4.120 -0.003 0.000 0.295 145 V C -0.403 175.716 176.094 0.042 0.000 1.025 145 V CA -0.808 61.536 62.300 0.074 0.000 0.859 145 V CB 1.807 33.681 31.823 0.085 0.000 0.988 145 V HN 0.546 nan 8.190 nan 0.000 0.431 146 V N 6.796 126.740 119.914 0.050 0.000 2.333 146 V HA 0.471 4.590 4.120 -0.003 0.000 0.274 146 V C -0.136 175.928 176.094 -0.050 0.000 1.028 146 V CA -0.231 62.088 62.300 0.032 0.000 0.851 146 V CB 1.087 32.971 31.823 0.103 0.000 1.000 146 V HN 0.682 nan 8.190 nan 0.000 0.456 147 I N 4.173 124.720 120.570 -0.038 0.000 2.354 147 I HA 0.390 4.559 4.170 -0.003 0.000 0.286 147 I C -0.425 175.691 176.117 -0.001 0.000 1.007 147 I CA -0.433 60.827 61.300 -0.068 0.000 1.167 147 I CB 1.375 39.349 38.000 -0.044 0.000 1.320 147 I HN 0.450 nan 8.210 nan 0.000 0.458 148 D N 6.671 127.082 120.400 0.017 0.000 2.295 148 D HA 0.269 4.908 4.640 -0.003 0.000 0.248 148 D C -0.296 176.016 176.300 0.020 0.000 1.154 148 D CA -0.067 53.988 54.000 0.091 0.000 0.857 148 D CB 2.432 43.337 40.800 0.173 0.000 1.117 148 D HN 0.087 nan 8.370 nan 0.000 0.468 149 V N 4.242 124.013 119.914 -0.238 0.000 2.398 149 V HA 0.213 4.331 4.120 -0.003 0.000 0.286 149 V C 0.061 175.907 176.094 -0.414 0.000 1.026 149 V CA -0.639 61.480 62.300 -0.302 0.000 0.868 149 V CB 1.430 32.825 31.823 -0.713 0.000 0.982 149 V HN 0.486 nan 8.190 nan 0.000 0.443 150 H N 3.766 122.854 119.070 0.031 0.000 2.547 150 H HA 0.356 4.911 4.556 -0.003 0.000 0.342 150 H C -0.509 174.885 175.328 0.111 0.000 1.048 150 H CA -0.523 55.564 56.048 0.065 0.000 1.204 150 H CB 2.265 32.067 29.762 0.066 0.000 1.493 150 H HN 0.635 nan 8.280 nan 0.000 0.511 151 Q N 2.655 122.527 119.800 0.119 0.000 2.296 151 Q HA 0.202 4.540 4.340 -0.003 0.000 0.262 151 Q C -0.648 175.260 176.000 -0.153 0.000 0.981 151 Q CA -0.561 55.100 55.803 -0.236 0.000 0.905 151 Q CB 0.776 29.400 28.738 -0.189 0.000 1.186 151 Q HN 0.387 nan 8.270 nan 0.000 0.399 152 V N 6.486 126.283 119.914 -0.196 0.000 2.488 152 V HA 0.153 4.271 4.120 -0.003 0.000 0.277 152 V C 0.398 176.504 176.094 0.020 0.000 1.046 152 V CA 0.016 62.288 62.300 -0.046 0.000 0.986 152 V CB 0.442 32.256 31.823 -0.016 0.000 0.989 152 V HN 0.714 nan 8.190 nan 0.000 0.475 153 L N 0.000 121.246 121.223 0.039 0.000 2.949 153 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 153 L CA 0.000 54.896 54.840 0.093 0.000 0.813 153 L CB 0.000 42.088 42.059 0.048 0.000 0.961 153 L HN 0.000 nan 8.230 nan 0.000 0.502