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 2uuc_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGHFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.473 176.600 -0.211 0.000 1.382 2 E CA 0.000 56.328 56.400 -0.119 0.000 0.976 2 E CB 0.000 29.648 29.700 -0.087 0.000 0.812 3 Q N -0.815 118.768 119.800 -0.362 0.000 2.882 3 Q HA 0.620 4.960 4.340 -0.000 0.000 0.315 3 Q C -1.418 174.124 176.000 -0.764 0.000 1.004 3 Q CA -0.978 54.605 55.803 -0.366 0.000 0.777 3 Q CB 1.824 30.556 28.738 -0.009 0.000 1.506 3 Q HN 0.085 nan 8.270 nan 0.000 0.489 4 Y N -0.980 119.516 120.300 0.328 0.000 2.513 4 Y HA 0.526 5.076 4.550 -0.000 0.000 0.340 4 Y C -1.518 174.568 175.900 0.309 0.000 1.055 4 Y CA -0.966 57.311 58.100 0.295 0.000 1.020 4 Y CB 1.835 40.464 38.460 0.282 0.000 1.301 4 Y HN 0.684 nan 8.280 nan 0.000 0.453 5 Y N 0.626 121.070 120.300 0.240 0.000 2.549 5 Y HA 0.896 5.446 4.550 -0.000 0.000 0.339 5 Y C -0.232 175.675 175.900 0.012 0.000 1.053 5 Y CA -1.150 56.993 58.100 0.071 0.000 1.105 5 Y CB 2.297 40.801 38.460 0.075 0.000 1.258 5 Y HN 0.719 nan 8.280 nan 0.000 0.478 6 G N 0.908 109.072 108.800 -1.060 0.000 2.732 6 G HA2 0.397 4.357 3.960 -0.000 0.000 0.296 6 G HA3 0.397 4.357 3.960 -0.000 0.000 0.296 6 G C -0.717 173.557 174.900 -1.042 0.000 1.448 6 G CA -0.504 44.139 45.100 -0.762 0.000 0.911 6 G HN 0.549 nan 8.290 nan 0.000 0.528 7 T N 0.262 114.473 114.554 -0.572 0.000 3.014 7 T HA 0.319 4.669 4.350 -0.000 0.000 0.250 7 T C 1.496 176.079 174.700 -0.195 0.000 1.060 7 T CA 0.634 62.517 62.100 -0.362 0.000 1.040 7 T CB -0.072 68.710 68.868 -0.144 0.000 0.971 7 T HN 1.689 nan 8.240 nan 0.000 0.497 8 G N 2.493 111.195 108.800 -0.164 0.000 2.819 8 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.339 8 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.339 8 G C -0.317 174.553 174.900 -0.050 0.000 0.136 8 G CA 0.214 45.262 45.100 -0.088 0.000 1.240 8 G HN 0.482 nan 8.290 nan 0.000 0.499 9 R N 1.214 121.699 120.500 -0.026 0.000 2.771 9 R HA 0.768 5.108 4.340 -0.000 0.000 0.274 9 R C -0.471 175.828 176.300 -0.001 0.000 0.987 9 R CA -1.224 54.870 56.100 -0.009 0.000 0.908 9 R CB 1.523 31.820 30.300 -0.006 0.000 1.213 9 R HN 0.635 nan 8.270 nan 0.000 0.468 10 R N 2.309 122.813 120.500 0.006 0.000 2.585 10 R HA 0.140 4.480 4.340 -0.000 0.000 0.288 10 R C -1.708 174.596 176.300 0.007 0.000 1.194 10 R CA -0.605 55.498 56.100 0.005 0.000 1.006 10 R CB 0.545 30.848 30.300 0.005 0.000 1.229 10 R HN 0.638 nan 8.270 nan 0.000 0.412 11 K N 3.965 124.366 120.400 0.003 0.000 4.007 11 K HA -0.271 4.049 4.320 -0.000 0.000 0.279 11 K C -0.545 176.061 176.600 0.010 0.000 0.919 11 K CA 1.534 57.823 56.287 0.004 0.000 0.800 11 K CB -0.622 31.878 32.500 -0.000 0.000 1.572 11 K HN 0.928 nan 8.250 nan 0.000 0.443 12 E N -2.876 117.331 120.200 0.012 0.000 3.801 12 E HA -0.218 4.132 4.350 -0.000 0.000 0.319 12 E C -0.965 175.649 176.600 0.024 0.000 0.784 12 E CA 1.579 57.989 56.400 0.017 0.000 1.183 12 E CB -1.174 28.536 29.700 0.016 0.000 1.601 12 E HN 0.758 nan 8.360 nan 0.000 0.441 13 A N -0.204 122.631 122.820 0.025 0.000 2.343 13 A HA 0.703 5.023 4.320 -0.000 0.000 0.316 13 A C -0.261 177.340 177.584 0.028 0.000 1.104 13 A CA -0.124 51.934 52.037 0.035 0.000 0.768 13 A CB 1.503 20.530 19.000 0.045 0.000 1.213 13 A HN 0.696 nan 8.150 nan 0.000 0.456 14 V N -0.578 119.354 119.914 0.029 0.000 2.581 14 V HA 0.941 5.061 4.120 -0.000 0.000 0.303 14 V C 0.075 176.175 176.094 0.010 0.000 1.041 14 V CA -0.474 61.836 62.300 0.016 0.000 0.907 14 V CB 1.271 33.106 31.823 0.021 0.000 0.994 14 V HN 1.672 nan 8.190 nan 0.000 0.442 15 A N 4.134 126.945 122.820 -0.016 0.000 2.340 15 A HA 0.668 4.988 4.320 -0.000 0.000 0.297 15 A C -0.051 177.470 177.584 -0.105 0.000 1.195 15 A CA -0.778 51.237 52.037 -0.037 0.000 0.769 15 A CB 0.936 19.925 19.000 -0.017 0.000 1.163 15 A HN 0.824 nan 8.150 nan 0.000 0.472 16 R N 1.893 122.337 120.500 -0.093 0.000 2.242 16 R HA 0.401 4.741 4.340 -0.000 0.000 0.334 16 R C -1.015 175.080 176.300 -0.341 0.000 1.071 16 R CA 0.034 56.039 56.100 -0.158 0.000 0.922 16 R CB 0.808 31.111 30.300 0.005 0.000 1.023 16 R HN 0.472 nan 8.270 nan 0.000 0.458 17 V N 5.852 125.445 119.914 -0.535 0.000 2.448 17 V HA 0.401 4.521 4.120 -0.000 0.000 0.295 17 V C -0.644 175.179 176.094 -0.452 0.000 1.025 17 V CA -0.616 61.443 62.300 -0.401 0.000 0.859 17 V CB 1.430 33.086 31.823 -0.279 0.000 0.988 17 V HN 0.538 nan 8.190 nan 0.000 0.431 18 F N 5.013 125.078 119.950 0.192 0.000 2.430 18 F HA 0.548 5.075 4.527 -0.000 0.000 0.362 18 F C -0.014 175.918 175.800 0.221 0.000 1.103 18 F CA -0.502 57.656 58.000 0.264 0.000 1.045 18 F CB 1.198 40.383 39.000 0.309 0.000 1.276 18 F HN 0.187 nan 8.300 nan 0.000 0.444 19 L N 4.726 126.172 121.223 0.372 0.000 2.326 19 L HA 0.640 4.980 4.340 -0.000 0.000 0.278 19 L C -0.166 177.021 176.870 0.529 0.000 1.092 19 L CA -0.533 54.543 54.840 0.395 0.000 0.810 19 L CB 1.299 43.488 42.059 0.216 0.000 1.153 19 L HN 0.614 nan 8.230 nan 0.000 0.439 20 R N 2.890 123.708 120.500 0.530 0.000 2.604 20 R HA 0.414 4.754 4.340 -0.000 0.000 0.281 20 R C -2.702 173.682 176.300 0.140 0.000 1.020 20 R CA -2.057 54.219 56.100 0.294 0.000 0.899 20 R CB 1.834 32.225 30.300 0.152 0.000 1.205 20 R HN 0.288 nan 8.270 nan 0.000 0.450 21 P HA 0.087 nan 4.420 nan 0.000 0.267 21 P C 0.147 177.362 177.300 -0.141 0.000 1.201 21 P CA 0.632 63.565 63.100 -0.279 0.000 0.775 21 P CB 0.669 32.275 31.700 -0.158 0.000 0.854 22 G N 0.684 109.383 108.800 -0.169 0.000 2.270 22 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.268 22 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.268 22 G C 0.480 175.322 174.900 -0.097 0.000 1.312 22 G CA -0.000 45.039 45.100 -0.101 0.000 1.050 22 G HN 0.570 nan 8.290 nan 0.000 0.474 23 N N -0.345 118.319 118.700 -0.060 0.000 2.003 23 N HA 0.154 4.894 4.740 -0.000 0.000 0.188 23 N C 1.655 177.147 175.510 -0.029 0.000 1.102 23 N CA 3.038 56.057 53.050 -0.052 0.000 0.912 23 N CB -0.170 38.303 38.487 -0.024 0.000 1.051 23 N HN 1.678 nan 8.380 nan 0.000 0.454 24 G N -0.609 108.195 108.800 0.007 0.000 4.616 24 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.214 24 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.214 24 G C -0.953 173.959 174.900 0.021 0.000 0.653 24 G CA -0.296 44.817 45.100 0.023 0.000 0.816 24 G HN 0.624 nan 8.290 nan 0.000 0.601 25 K N 1.307 121.724 120.400 0.029 0.000 2.453 25 K HA 0.451 4.771 4.320 -0.000 0.000 0.280 25 K C -0.407 176.228 176.600 0.058 0.000 1.045 25 K CA -0.133 56.179 56.287 0.042 0.000 1.059 25 K CB 1.473 34.000 32.500 0.045 0.000 0.901 25 K HN -0.047 nan 8.250 nan 0.000 0.475 26 V N 2.773 122.718 119.914 0.051 0.000 2.483 26 V HA 0.337 4.457 4.120 -0.000 0.000 0.295 26 V C -0.058 176.108 176.094 0.121 0.000 1.035 26 V CA -0.764 61.573 62.300 0.062 0.000 0.896 26 V CB 1.619 33.410 31.823 -0.054 0.000 0.986 26 V HN 0.940 nan 8.190 nan 0.000 0.447 27 T N 3.836 118.469 114.554 0.133 0.000 2.890 27 T HA 0.537 4.887 4.350 -0.000 0.000 0.295 27 T C -1.082 173.628 174.700 0.016 0.000 0.993 27 T CA -0.296 61.872 62.100 0.114 0.000 0.979 27 T CB 1.060 70.037 68.868 0.182 0.000 0.967 27 T HN 0.385 nan 8.240 nan 0.000 0.441 28 V N 7.166 127.036 119.914 -0.073 0.000 2.311 28 V HA 0.382 4.502 4.120 -0.000 0.000 0.275 28 V C 0.333 176.203 176.094 -0.373 0.000 1.022 28 V CA -0.728 61.418 62.300 -0.256 0.000 0.830 28 V CB 0.726 32.328 31.823 -0.369 0.000 1.012 28 V HN 1.054 nan 8.190 nan 0.000 0.452 29 N N 3.539 122.036 118.700 -0.340 0.000 2.741 29 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 29 N C 0.808 176.255 175.510 -0.105 0.000 1.115 29 N CA 1.393 54.289 53.050 -0.256 0.000 0.724 29 N CB -1.162 37.098 38.487 -0.377 0.000 1.090 29 N HN 1.542 nan 8.380 nan 0.000 0.558 30 G N -0.073 108.715 108.800 -0.020 0.000 2.462 30 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.283 30 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.283 30 G C 0.220 175.134 174.900 0.023 0.000 1.043 30 G CA 0.672 45.812 45.100 0.066 0.000 1.300 30 G HN 0.598 nan 8.290 nan 0.000 0.518 31 Q N -0.720 119.088 119.800 0.013 0.000 1.812 31 Q HA 0.203 4.543 4.340 -0.000 0.000 0.196 31 Q C -0.015 176.006 176.000 0.036 0.000 0.679 31 Q CA 0.318 56.134 55.803 0.021 0.000 0.793 31 Q CB 0.950 29.698 28.738 0.016 0.000 1.215 31 Q HN 0.891 nan 8.270 nan 0.000 0.412 32 D N -1.356 119.073 120.400 0.048 0.000 10.338 32 D HA -0.176 4.464 4.640 -0.000 0.000 0.295 32 D C 0.030 176.398 176.300 0.112 0.000 2.959 32 D CA 0.274 54.330 54.000 0.094 0.000 2.744 32 D CB -0.794 40.056 40.800 0.084 0.000 1.128 32 D HN 0.086 nan 8.370 nan 0.000 0.860 33 F N 4.093 124.030 119.950 -0.021 0.000 2.054 33 F HA -0.296 4.231 4.527 -0.000 0.000 0.294 33 F C 1.914 177.721 175.800 0.013 0.000 1.126 33 F CA 2.753 60.742 58.000 -0.019 0.000 1.226 33 F CB -0.765 38.284 39.000 0.082 0.000 0.947 33 F HN 0.617 nan 8.300 nan 0.000 0.509 34 N N -0.087 118.718 118.700 0.175 0.000 2.617 34 N HA -0.060 4.680 4.740 -0.000 0.000 0.198 34 N C 1.238 176.761 175.510 0.021 0.000 1.317 34 N CA 0.702 53.798 53.050 0.076 0.000 0.892 34 N CB -0.098 38.465 38.487 0.127 0.000 1.041 34 N HN 0.396 nan 8.380 nan 0.000 0.450 35 E N -1.073 119.121 120.200 -0.010 0.000 2.332 35 E HA 0.066 4.416 4.350 -0.000 0.000 0.202 35 E C 0.853 177.430 176.600 -0.038 0.000 0.877 35 E CA 0.350 56.748 56.400 -0.004 0.000 0.979 35 E CB -0.178 29.535 29.700 0.022 0.000 0.969 35 E HN 0.375 nan 8.360 nan 0.000 0.495 36 Y N -0.725 119.404 120.300 -0.285 0.000 2.517 36 Y HA 0.286 4.836 4.550 -0.000 0.000 0.281 36 Y C 0.272 175.982 175.900 -0.317 0.000 1.125 36 Y CA 0.673 58.534 58.100 -0.399 0.000 1.283 36 Y CB 0.401 38.454 38.460 -0.679 0.000 1.042 36 Y HN -0.024 nan 8.280 nan 0.000 0.547 37 F N 0.257 120.065 119.950 -0.236 0.000 2.818 37 F HA 0.260 4.787 4.527 -0.000 0.000 0.369 37 F C 0.046 175.712 175.800 -0.224 0.000 1.327 37 F CA -0.913 56.892 58.000 -0.324 0.000 1.211 37 F CB 0.381 39.052 39.000 -0.548 0.000 1.036 37 F HN -0.200 nan 8.300 nan 0.000 0.510 38 Q N 0.845 120.646 119.800 0.002 0.000 2.257 38 Q HA 0.568 4.908 4.340 -0.000 0.000 0.255 38 Q C 0.685 176.678 176.000 -0.011 0.000 0.920 38 Q CA 0.456 56.260 55.803 0.001 0.000 0.927 38 Q CB 1.636 30.375 28.738 0.002 0.000 1.229 38 Q HN 0.573 nan 8.270 nan 0.000 0.433 39 G N 3.271 112.067 108.800 -0.006 0.000 2.195 39 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.224 39 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.224 39 G C -0.357 174.528 174.900 -0.025 0.000 0.990 39 G CA 0.069 45.161 45.100 -0.014 0.000 0.639 39 G HN 0.502 nan 8.290 nan 0.000 0.514 40 L N 2.276 123.478 121.223 -0.035 0.000 2.287 40 L HA 0.372 4.712 4.340 -0.000 0.000 0.280 40 L C 1.927 178.764 176.870 -0.056 0.000 1.055 40 L CA -0.999 53.803 54.840 -0.063 0.000 0.863 40 L CB 1.350 43.341 42.059 -0.113 0.000 1.245 40 L HN -0.058 nan 8.230 nan 0.000 0.432 41 V N 1.355 121.247 119.914 -0.037 0.000 2.944 41 V HA -0.237 3.883 4.120 -0.000 0.000 0.265 41 V C 2.440 178.519 176.094 -0.026 0.000 1.125 41 V CA 1.381 63.670 62.300 -0.019 0.000 1.145 41 V CB -1.020 30.794 31.823 -0.015 0.000 0.725 41 V HN 0.780 nan 8.190 nan 0.000 0.510 42 R N 0.544 121.005 120.500 -0.065 0.000 2.062 42 R HA 0.021 4.361 4.340 -0.000 0.000 0.229 42 R C 2.588 178.840 176.300 -0.081 0.000 1.128 42 R CA 1.461 57.511 56.100 -0.083 0.000 0.960 42 R CB -1.097 29.122 30.300 -0.136 0.000 0.855 42 R HN 0.506 nan 8.270 nan 0.000 0.432 43 A N 1.188 123.909 122.820 -0.164 0.000 1.923 43 A HA -0.249 4.071 4.320 -0.000 0.000 0.222 43 A C 2.351 180.096 177.584 0.268 0.000 1.258 43 A CA 2.643 54.599 52.037 -0.135 0.000 0.670 43 A CB -1.145 17.712 19.000 -0.238 0.000 0.834 43 A HN 0.163 nan 8.150 nan 0.000 0.470 44 V N -0.395 119.663 119.914 0.240 0.000 2.511 44 V HA -0.333 3.787 4.120 -0.000 0.000 0.257 44 V C 2.853 179.044 176.094 0.161 0.000 1.088 44 V CA 2.175 64.617 62.300 0.236 0.000 1.098 44 V CB -1.705 30.197 31.823 0.131 0.000 0.674 44 V HN 0.732 nan 8.190 nan 0.000 0.470 45 A N 0.356 123.254 122.820 0.130 0.000 1.858 45 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 45 A C 2.539 180.191 177.584 0.113 0.000 1.190 45 A CA 2.117 54.219 52.037 0.107 0.000 0.617 45 A CB -1.026 18.019 19.000 0.076 0.000 0.827 45 A HN 0.662 nan 8.150 nan 0.000 0.443 46 A N -0.036 122.880 122.820 0.161 0.000 1.985 46 A HA -0.195 4.125 4.320 -0.000 0.000 0.223 46 A C 1.928 179.515 177.584 0.005 0.000 1.189 46 A CA 1.924 54.055 52.037 0.156 0.000 0.658 46 A CB -0.830 18.404 19.000 0.390 0.000 0.820 46 A HN 0.608 nan 8.150 nan 0.000 0.464 47 L N -1.313 119.866 121.223 -0.073 0.000 2.592 47 L HA 0.096 4.436 4.340 -0.000 0.000 0.227 47 L C 1.995 178.748 176.870 -0.194 0.000 1.127 47 L CA 0.577 55.296 54.840 -0.202 0.000 0.884 47 L CB -0.340 41.535 42.059 -0.308 0.000 1.065 47 L HN 0.298 nan 8.230 nan 0.000 0.457 48 E N 2.012 122.118 120.200 -0.156 0.000 2.085 48 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 48 E C -0.479 175.809 176.600 -0.522 0.000 0.994 48 E CA 1.546 57.820 56.400 -0.211 0.000 0.801 48 E CB -0.963 28.732 29.700 -0.009 0.000 0.743 48 E HN 0.297 nan 8.360 nan 0.000 0.453 49 P HA -0.192 nan 4.420 nan 0.000 0.217 49 P C 1.371 178.343 177.300 -0.546 0.000 1.148 49 P CA 1.237 63.771 63.100 -0.942 0.000 0.828 49 P CB -0.049 31.228 31.700 -0.705 0.000 0.783 50 L N -0.397 120.591 121.223 -0.393 0.000 1.976 50 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 50 L C 3.071 179.796 176.870 -0.240 0.000 1.071 50 L CA 1.644 56.308 54.840 -0.294 0.000 0.746 50 L CB -0.902 41.033 42.059 -0.206 0.000 0.890 50 L HN -0.137 nan 8.230 nan 0.000 0.432 51 R N 0.179 120.562 120.500 -0.196 0.000 2.133 51 R HA -0.225 4.115 4.340 -0.000 0.000 0.247 51 R C 2.335 178.549 176.300 -0.144 0.000 1.151 51 R CA 1.449 57.471 56.100 -0.130 0.000 0.971 51 R CB -0.721 29.524 30.300 -0.091 0.000 0.866 51 R HN 0.414 nan 8.270 nan 0.000 0.447 52 A N 0.963 123.656 122.820 -0.212 0.000 1.978 52 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 52 A C 2.100 179.556 177.584 -0.213 0.000 1.170 52 A CA 1.788 53.718 52.037 -0.180 0.000 0.636 52 A CB -0.235 18.628 19.000 -0.228 0.000 0.810 52 A HN 0.284 nan 8.150 nan 0.000 0.448 53 V N -4.745 114.983 119.914 -0.310 0.000 3.319 53 V HA 0.238 4.358 4.120 -0.000 0.000 0.317 53 V C -0.172 175.779 176.094 -0.238 0.000 1.411 53 V CA 0.275 62.334 62.300 -0.402 0.000 1.112 53 V CB -0.476 30.810 31.823 -0.894 0.000 1.031 53 V HN 0.441 nan 8.190 nan 0.000 0.448 54 D N 1.001 121.316 120.400 -0.141 0.000 2.772 54 D HA -0.217 4.423 4.640 -0.000 0.000 0.233 54 D C 0.939 177.218 176.300 -0.036 0.000 1.143 54 D CA 1.166 55.129 54.000 -0.061 0.000 0.700 54 D CB -1.115 39.658 40.800 -0.044 0.000 1.076 54 D HN 0.834 nan 8.370 nan 0.000 0.430 55 A N -0.438 122.374 122.820 -0.014 0.000 2.431 55 A HA 0.283 4.603 4.320 -0.000 0.000 0.239 55 A C 1.936 179.688 177.584 0.281 0.000 1.230 55 A CA -0.127 52.001 52.037 0.152 0.000 0.928 55 A CB 0.182 19.266 19.000 0.140 0.000 1.006 55 A HN 0.303 nan 8.150 nan 0.000 0.520 56 L N -0.216 121.083 121.223 0.127 0.000 2.081 56 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 56 L C 1.775 178.711 176.870 0.110 0.000 1.080 56 L CA 1.562 56.446 54.840 0.073 0.000 0.754 56 L CB -0.017 42.046 42.059 0.007 0.000 0.893 56 L HN 0.435 nan 8.230 nan 0.000 0.433 57 G N -2.782 106.109 108.800 0.153 0.000 3.782 57 G HA2 0.165 4.125 3.960 -0.000 0.000 0.288 57 G HA3 0.165 4.125 3.960 -0.000 0.000 0.288 57 G C -0.163 174.495 174.900 -0.403 0.000 1.300 57 G CA -0.201 44.866 45.100 -0.055 0.000 1.261 57 G HN 0.553 nan 8.290 nan 0.000 0.591 58 H N -1.630 117.455 119.070 0.025 0.000 3.950 58 H HA 0.284 4.840 4.556 -0.000 0.000 0.262 58 H C -0.514 174.643 175.328 -0.286 0.000 1.115 58 H CA -0.392 55.581 56.048 -0.124 0.000 1.171 58 H CB 0.560 30.219 29.762 -0.172 0.000 1.477 58 H HN 0.277 nan 8.280 nan 0.000 0.729 59 F N 1.041 121.013 119.950 0.037 0.000 2.561 59 F HA 0.456 4.983 4.527 -0.000 0.000 0.321 59 F C -0.223 175.587 175.800 0.017 0.000 1.065 59 F CA -1.005 57.013 58.000 0.030 0.000 0.934 59 F CB 1.741 40.756 39.000 0.024 0.000 1.215 59 F HN -0.124 nan 8.300 nan 0.000 0.471 60 D N 0.773 121.315 120.400 0.236 0.000 2.340 60 D HA 0.688 5.328 4.640 -0.000 0.000 0.240 60 D C -1.143 175.280 176.300 0.204 0.000 1.001 60 D CA -0.407 53.685 54.000 0.152 0.000 0.888 60 D CB 2.391 43.251 40.800 0.101 0.000 1.310 60 D HN 0.595 nan 8.370 nan 0.000 0.474 61 A N 1.551 124.471 122.820 0.167 0.000 2.359 61 A HA 0.404 4.724 4.320 -0.000 0.000 0.303 61 A C -1.738 176.000 177.584 0.258 0.000 1.066 61 A CA -0.664 51.493 52.037 0.199 0.000 0.730 61 A CB 1.143 20.205 19.000 0.104 0.000 1.211 61 A HN 0.492 nan 8.150 nan 0.000 0.439 62 Y N 3.457 123.876 120.300 0.199 0.000 2.342 62 Y HA 0.716 5.266 4.550 -0.000 0.000 0.338 62 Y C -0.803 175.283 175.900 0.311 0.000 0.965 62 Y CA -1.109 57.115 58.100 0.207 0.000 1.159 62 Y CB 0.653 39.217 38.460 0.174 0.000 1.157 62 Y HN 0.551 nan 8.280 nan 0.000 0.486 63 I N 5.260 125.694 120.570 -0.228 0.000 2.608 63 I HA 0.445 4.615 4.170 -0.000 0.000 0.295 63 I C -0.549 175.344 176.117 -0.373 0.000 1.049 63 I CA -0.795 60.378 61.300 -0.212 0.000 1.063 63 I CB 2.528 40.488 38.000 -0.066 0.000 1.248 63 I HN 0.472 nan 8.210 nan 0.000 0.424 64 T N 4.488 118.903 114.554 -0.231 0.000 2.841 64 T HA 0.669 5.019 4.350 -0.000 0.000 0.283 64 T C -0.616 174.013 174.700 -0.118 0.000 1.000 64 T CA -0.516 61.470 62.100 -0.190 0.000 0.977 64 T CB 2.132 70.957 68.868 -0.072 0.000 0.979 64 T HN 0.234 nan 8.240 nan 0.000 0.446 65 V N 4.043 123.874 119.914 -0.139 0.000 2.841 65 V HA 0.796 4.916 4.120 -0.000 0.000 0.310 65 V C -0.705 175.372 176.094 -0.029 0.000 1.090 65 V CA -1.118 61.145 62.300 -0.062 0.000 0.930 65 V CB 2.112 33.913 31.823 -0.037 0.000 1.014 65 V HN 0.965 nan 8.190 nan 0.000 0.425 66 R N 2.321 122.835 120.500 0.024 0.000 2.633 66 R HA 0.684 5.024 4.340 -0.000 0.000 0.255 66 R C -0.348 175.982 176.300 0.050 0.000 1.106 66 R CA -0.379 55.745 56.100 0.040 0.000 0.959 66 R CB 1.667 31.983 30.300 0.026 0.000 1.259 66 R HN 1.760 nan 8.270 nan 0.000 0.453 67 G N 0.730 109.565 108.800 0.058 0.000 3.209 67 G HA2 0.381 4.341 3.960 -0.000 0.000 0.686 67 G HA3 0.381 4.341 3.960 -0.000 0.000 0.686 67 G C 0.304 175.237 174.900 0.056 0.000 1.065 67 G CA -0.127 45.003 45.100 0.050 0.000 0.812 67 G HN 1.803 nan 8.290 nan 0.000 0.573 68 G N 0.423 109.251 108.800 0.048 0.000 2.466 68 G HA2 0.563 4.523 3.960 -0.000 0.000 0.218 68 G HA3 0.563 4.523 3.960 -0.000 0.000 0.218 68 G C 0.897 175.826 174.900 0.048 0.000 1.237 68 G CA 0.901 46.027 45.100 0.042 0.000 0.954 68 G HN 2.757 nan 8.290 nan 0.000 0.580 69 G N -1.288 107.537 108.800 0.041 0.000 2.605 69 G HA2 0.636 4.596 3.960 -0.000 0.000 0.296 69 G HA3 0.636 4.596 3.960 -0.000 0.000 0.296 69 G C 0.579 175.502 174.900 0.038 0.000 1.304 69 G CA 0.480 45.598 45.100 0.031 0.000 0.941 69 G HN 0.713 nan 8.290 nan 0.000 0.475 70 K N 0.050 120.461 120.400 0.019 0.000 2.113 70 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 70 K C 2.488 179.010 176.600 -0.129 0.000 1.047 70 K CA 1.717 58.008 56.287 0.007 0.000 0.928 70 K CB -0.063 32.406 32.500 -0.052 0.000 0.716 70 K HN 0.352 nan 8.250 nan 0.000 0.446 71 S N -0.168 115.459 115.700 -0.121 0.000 2.489 71 S HA -0.017 4.453 4.470 -0.000 0.000 0.228 71 S C 1.783 176.328 174.600 -0.091 0.000 0.995 71 S CA 0.880 58.993 58.200 -0.145 0.000 0.934 71 S CB -0.071 63.066 63.200 -0.105 0.000 0.771 71 S HN 0.484 nan 8.310 nan 0.000 0.522 72 G N 0.729 109.503 108.800 -0.042 0.000 2.404 72 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.213 72 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.213 72 G C 1.324 176.228 174.900 0.007 0.000 1.189 72 G CA 0.385 45.478 45.100 -0.012 0.000 0.796 72 G HN 0.556 nan 8.290 nan 0.000 0.532 73 Q N 0.067 119.894 119.800 0.046 0.000 2.112 73 Q HA -0.110 4.230 4.340 -0.000 0.000 0.206 73 Q C 2.571 178.624 176.000 0.088 0.000 0.987 73 Q CA 1.233 57.107 55.803 0.118 0.000 0.858 73 Q CB -0.342 28.556 28.738 0.267 0.000 0.905 73 Q HN 0.503 nan 8.270 nan 0.000 0.420 74 I N 1.208 121.731 120.570 -0.079 0.000 2.151 74 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 74 I C 1.825 177.935 176.117 -0.011 0.000 1.080 74 I CA 1.249 62.444 61.300 -0.175 0.000 1.339 74 I CB -0.365 37.401 38.000 -0.391 0.000 1.039 74 I HN 0.213 nan 8.210 nan 0.000 0.409 75 D N 0.798 121.189 120.400 -0.015 0.000 2.117 75 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 75 D C 2.253 178.574 176.300 0.034 0.000 0.982 75 D CA 1.460 55.470 54.000 0.017 0.000 0.828 75 D CB -0.086 40.715 40.800 0.001 0.000 0.967 75 D HN 0.339 nan 8.370 nan 0.000 0.464 76 A N 1.434 124.273 122.820 0.032 0.000 1.859 76 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 76 A C 2.408 180.007 177.584 0.025 0.000 1.198 76 A CA 1.251 53.303 52.037 0.025 0.000 0.629 76 A CB -0.993 18.026 19.000 0.032 0.000 0.830 76 A HN 0.195 nan 8.150 nan 0.000 0.446 77 I N -0.409 120.201 120.570 0.067 0.000 2.145 77 I HA -0.366 3.804 4.170 -0.000 0.000 0.244 77 I C 2.628 178.767 176.117 0.037 0.000 1.075 77 I CA 2.123 63.469 61.300 0.077 0.000 1.332 77 I CB -0.343 37.787 38.000 0.217 0.000 1.033 77 I HN 0.418 nan 8.210 nan 0.000 0.410 78 K N 0.876 121.312 120.400 0.060 0.000 2.089 78 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 78 K C 2.187 178.802 176.600 0.026 0.000 1.048 78 K CA 1.659 57.976 56.287 0.051 0.000 0.926 78 K CB -0.173 32.397 32.500 0.115 0.000 0.714 78 K HN 0.346 nan 8.250 nan 0.000 0.448 79 L N -0.046 121.192 121.223 0.024 0.000 2.023 79 L HA -0.088 4.252 4.340 -0.000 0.000 0.205 79 L C 2.369 179.202 176.870 -0.060 0.000 1.073 79 L CA 1.774 56.617 54.840 0.004 0.000 0.745 79 L CB -1.103 40.955 42.059 -0.001 0.000 0.900 79 L HN 0.387 nan 8.230 nan 0.000 0.435 80 G N 0.670 109.413 108.800 -0.096 0.000 2.553 80 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.218 80 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.218 80 G C 1.534 176.330 174.900 -0.172 0.000 1.195 80 G CA 1.306 46.299 45.100 -0.179 0.000 0.779 80 G HN 0.423 nan 8.290 nan 0.000 0.577 81 I N 1.448 121.933 120.570 -0.141 0.000 2.236 81 I HA -0.288 3.882 4.170 -0.000 0.000 0.249 81 I C 3.223 179.229 176.117 -0.186 0.000 1.102 81 I CA 1.194 62.396 61.300 -0.164 0.000 1.365 81 I CB -0.218 37.685 38.000 -0.162 0.000 1.051 81 I HN 0.296 nan 8.210 nan 0.000 0.420 82 A N 0.360 123.088 122.820 -0.153 0.000 1.970 82 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 82 A C 2.385 179.918 177.584 -0.084 0.000 1.170 82 A CA 0.968 52.922 52.037 -0.138 0.000 0.645 82 A CB -0.353 18.604 19.000 -0.071 0.000 0.816 82 A HN 0.284 nan 8.150 nan 0.000 0.447 83 R N -0.519 119.929 120.500 -0.085 0.000 2.057 83 R HA -0.014 4.326 4.340 -0.000 0.000 0.229 83 R C 2.522 178.784 176.300 -0.063 0.000 1.136 83 R CA 1.186 57.243 56.100 -0.072 0.000 0.952 83 R CB -0.441 29.793 30.300 -0.110 0.000 0.848 83 R HN 0.468 nan 8.270 nan 0.000 0.430 84 A N 1.222 123.981 122.820 -0.102 0.000 1.940 84 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 84 A C 2.025 179.609 177.584 -0.001 0.000 1.176 84 A CA 1.101 53.124 52.037 -0.023 0.000 0.631 84 A CB -0.480 18.497 19.000 -0.039 0.000 0.814 84 A HN 0.226 nan 8.150 nan 0.000 0.446 85 L N -0.114 121.058 121.223 -0.086 0.000 2.131 85 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 85 L C 2.215 179.142 176.870 0.094 0.000 1.092 85 L CA 1.721 56.513 54.840 -0.080 0.000 0.759 85 L CB -0.504 41.465 42.059 -0.150 0.000 0.903 85 L HN 0.164 nan 8.230 nan 0.000 0.435 86 V N -0.571 119.380 119.914 0.061 0.000 3.217 86 V HA -0.145 3.975 4.120 -0.000 0.000 0.264 86 V C 2.432 178.531 176.094 0.010 0.000 1.135 86 V CA 0.738 63.078 62.300 0.068 0.000 1.142 86 V CB -0.379 31.475 31.823 0.051 0.000 0.754 86 V HN 0.488 nan 8.190 nan 0.000 0.484 87 Q N -0.404 119.411 119.800 0.026 0.000 1.941 87 Q HA -0.209 4.131 4.340 -0.000 0.000 0.201 87 Q C 2.191 178.127 176.000 -0.106 0.000 0.982 87 Q CA 2.105 57.947 55.803 0.064 0.000 0.839 87 Q CB -0.649 28.241 28.738 0.253 0.000 0.904 87 Q HN 0.690 nan 8.270 nan 0.000 0.427 88 Y N 1.557 121.505 120.300 -0.586 0.000 2.096 88 Y HA -0.290 4.260 4.550 -0.000 0.000 0.276 88 Y C 0.475 176.077 175.900 -0.497 0.000 1.209 88 Y CA 1.973 59.425 58.100 -1.079 0.000 1.137 88 Y CB 0.012 37.881 38.460 -0.986 0.000 0.956 88 Y HN 0.208 nan 8.280 nan 0.000 0.506 89 N N -1.206 117.226 118.700 -0.446 0.000 2.503 89 N HA 0.209 4.949 4.740 -0.000 0.000 0.287 89 N C -2.466 172.869 175.510 -0.292 0.000 1.096 89 N CA -1.905 50.803 53.050 -0.569 0.000 0.936 89 N CB 1.754 39.628 38.487 -1.022 0.000 1.570 89 N HN -0.128 nan 8.380 nan 0.000 0.504 90 P HA 0.030 nan 4.420 nan 0.000 0.225 90 P C -0.202 177.082 177.300 -0.027 0.000 1.156 90 P CA 0.883 63.941 63.100 -0.069 0.000 0.787 90 P CB 0.468 32.131 31.700 -0.063 0.000 0.802 91 D N -1.425 118.931 120.400 -0.073 0.000 2.378 91 D HA -0.074 4.566 4.640 -0.000 0.000 0.227 91 D C 1.566 177.965 176.300 0.166 0.000 1.012 91 D CA 0.565 54.570 54.000 0.009 0.000 0.905 91 D CB -0.703 40.078 40.800 -0.031 0.000 0.895 91 D HN 0.363 nan 8.370 nan 0.000 0.532 92 Y N 0.091 120.384 120.300 -0.011 0.000 2.519 92 Y HA 0.041 4.591 4.550 -0.000 0.000 0.287 92 Y C 2.124 178.020 175.900 -0.006 0.000 1.128 92 Y CA -0.077 58.018 58.100 -0.008 0.000 1.282 92 Y CB 0.324 38.778 38.460 -0.010 0.000 1.027 92 Y HN -0.062 nan 8.280 nan 0.000 0.551 93 R N 0.324 120.914 120.500 0.150 0.000 2.066 93 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 93 R C 2.561 178.904 176.300 0.071 0.000 1.131 93 R CA 1.061 57.212 56.100 0.085 0.000 0.955 93 R CB -0.563 29.771 30.300 0.057 0.000 0.851 93 R HN 0.196 nan 8.270 nan 0.000 0.432 94 A N 1.452 124.314 122.820 0.071 0.000 2.042 94 A HA -0.220 4.100 4.320 -0.000 0.000 0.222 94 A C 1.780 179.395 177.584 0.051 0.000 1.167 94 A CA 1.635 53.704 52.037 0.054 0.000 0.649 94 A CB -0.169 18.863 19.000 0.054 0.000 0.809 94 A HN 0.110 nan 8.150 nan 0.000 0.457 95 K N -1.731 118.704 120.400 0.059 0.000 2.287 95 K HA 0.235 4.555 4.320 -0.000 0.000 0.199 95 K C 1.414 178.039 176.600 0.041 0.000 1.061 95 K CA 0.306 56.613 56.287 0.033 0.000 0.976 95 K CB -0.410 32.089 32.500 -0.002 0.000 0.898 95 K HN 0.380 nan 8.250 nan 0.000 0.492 96 L N 1.794 123.045 121.223 0.046 0.000 2.478 96 L HA 0.023 4.363 4.340 -0.000 0.000 0.223 96 L C 2.132 179.083 176.870 0.135 0.000 1.140 96 L CA 1.204 56.108 54.840 0.107 0.000 0.842 96 L CB -0.266 41.826 42.059 0.055 0.000 0.953 96 L HN -0.002 nan 8.230 nan 0.000 0.452 97 K N 0.390 120.835 120.400 0.075 0.000 1.991 97 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 97 K C -0.342 176.271 176.600 0.021 0.000 1.045 97 K CA 1.250 57.564 56.287 0.045 0.000 0.937 97 K CB -1.183 31.336 32.500 0.032 0.000 0.720 97 K HN 0.159 nan 8.250 nan 0.000 0.438 98 P HA -0.124 nan 4.420 nan 0.000 0.218 98 P C 0.883 178.164 177.300 -0.032 0.000 1.146 98 P CA 0.892 63.991 63.100 -0.003 0.000 0.813 98 P CB 0.165 31.870 31.700 0.009 0.000 0.778 99 L N -2.623 118.590 121.223 -0.016 0.000 2.592 99 L HA 0.278 4.618 4.340 -0.000 0.000 0.227 99 L C 1.663 178.320 176.870 -0.356 0.000 1.127 99 L CA 1.104 55.851 54.840 -0.155 0.000 0.884 99 L CB -1.797 40.300 42.059 0.063 0.000 1.065 99 L HN 0.137 nan 8.230 nan 0.000 0.457 100 G N 0.361 109.079 108.800 -0.137 0.000 2.280 100 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.282 100 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.282 100 G C 0.918 175.753 174.900 -0.109 0.000 1.000 100 G CA 0.735 45.766 45.100 -0.116 0.000 0.751 100 G HN 0.380 nan 8.290 nan 0.000 0.515 101 F N -0.131 119.797 119.950 -0.037 0.000 2.449 101 F HA -0.012 4.515 4.527 -0.000 0.000 0.299 101 F C 2.452 178.228 175.800 -0.041 0.000 1.092 101 F CA 1.326 59.301 58.000 -0.042 0.000 1.446 101 F CB -0.194 38.773 39.000 -0.054 0.000 1.084 101 F HN 0.366 nan 8.300 nan 0.000 0.567 102 L N -2.712 118.587 121.223 0.128 0.000 2.554 102 L HA 0.169 4.509 4.340 -0.000 0.000 0.226 102 L C 0.601 177.486 176.870 0.025 0.000 1.137 102 L CA 0.323 55.201 54.840 0.063 0.000 0.863 102 L CB -1.912 40.178 42.059 0.052 0.000 0.985 102 L HN -0.250 nan 8.230 nan 0.000 0.451 103 T N 1.301 115.860 114.554 0.008 0.000 2.909 103 T HA 0.332 4.682 4.350 -0.000 0.000 0.289 103 T C 0.127 174.823 174.700 -0.008 0.000 1.005 103 T CA -0.464 61.631 62.100 -0.009 0.000 1.084 103 T CB 1.459 70.309 68.868 -0.029 0.000 0.975 103 T HN 0.064 nan 8.240 nan 0.000 0.509 104 R N 2.536 123.030 120.500 -0.009 0.000 2.196 104 R HA 0.140 4.480 4.340 -0.000 0.000 0.340 104 R C -0.695 175.597 176.300 -0.013 0.000 1.043 104 R CA -0.710 55.385 56.100 -0.008 0.000 0.883 104 R CB 0.269 30.565 30.300 -0.007 0.000 1.078 104 R HN 0.645 nan 8.270 nan 0.000 0.462 105 D N 3.320 123.712 120.400 -0.014 0.000 2.359 105 D HA 0.019 4.659 4.640 -0.000 0.000 0.273 105 D C 1.032 177.324 176.300 -0.014 0.000 1.362 105 D CA 0.316 54.306 54.000 -0.018 0.000 1.010 105 D CB 0.690 41.479 40.800 -0.020 0.000 1.090 105 D HN 0.562 nan 8.370 nan 0.000 0.521 106 A N 5.069 127.881 122.820 -0.014 0.000 2.125 106 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 106 A C 1.166 178.744 177.584 -0.010 0.000 1.156 106 A CA 0.584 52.615 52.037 -0.011 0.000 0.671 106 A CB -0.229 18.764 19.000 -0.011 0.000 0.794 106 A HN 0.590 nan 8.150 nan 0.000 0.459 107 R N -0.158 120.334 120.500 -0.013 0.000 2.502 107 R HA 0.297 4.637 4.340 -0.000 0.000 0.292 107 R C -1.040 175.254 176.300 -0.010 0.000 0.998 107 R CA 0.236 56.328 56.100 -0.013 0.000 1.056 107 R CB 0.168 30.459 30.300 -0.016 0.000 0.939 107 R HN 0.152 nan 8.270 nan 0.000 0.411 108 V N 2.238 122.148 119.914 -0.008 0.000 3.120 108 V HA 0.092 4.212 4.120 -0.000 0.000 0.303 108 V C 0.039 176.130 176.094 -0.005 0.000 1.238 108 V CA -1.215 61.082 62.300 -0.005 0.000 1.008 108 V CB 2.085 33.907 31.823 -0.002 0.000 1.064 108 V HN 0.464 nan 8.190 nan 0.000 0.434 109 V N 2.467 122.379 119.914 -0.003 0.000 2.644 109 V HA -0.064 4.056 4.120 -0.000 0.000 0.303 109 V C 0.764 176.856 176.094 -0.002 0.000 1.058 109 V CA 0.772 63.071 62.300 -0.002 0.000 1.228 109 V CB 0.155 31.979 31.823 0.001 0.000 0.861 109 V HN 0.981 nan 8.190 nan 0.000 0.484 110 E N 6.161 126.358 120.200 -0.005 0.000 2.313 110 E HA 0.159 4.509 4.350 -0.000 0.000 0.276 110 E C 0.585 177.181 176.600 -0.006 0.000 1.031 110 E CA -0.934 55.461 56.400 -0.007 0.000 0.857 110 E CB 0.542 30.235 29.700 -0.011 0.000 1.040 110 E HN 0.562 nan 8.360 nan 0.000 0.408 111 R N 3.734 124.230 120.500 -0.007 0.000 2.566 111 R HA -0.078 4.262 4.340 -0.000 0.000 0.273 111 R C -0.394 175.901 176.300 -0.009 0.000 0.981 111 R CA 0.320 56.417 56.100 -0.005 0.000 1.091 111 R CB 0.441 30.737 30.300 -0.008 0.000 0.924 111 R HN 0.417 nan 8.270 nan 0.000 0.411 112 K N 4.679 125.081 120.400 0.003 0.000 2.278 112 K HA 0.048 4.368 4.320 -0.000 0.000 0.289 112 K C -0.712 175.887 176.600 -0.003 0.000 1.080 112 K CA -0.193 56.098 56.287 0.007 0.000 0.934 112 K CB 0.196 32.711 32.500 0.026 0.000 1.093 112 K HN 0.305 nan 8.250 nan 0.000 0.459 113 K N 3.033 123.406 120.400 -0.046 0.000 2.219 113 K HA 0.078 4.398 4.320 -0.000 0.000 0.258 113 K C -0.147 176.399 176.600 -0.089 0.000 1.008 113 K CA -0.190 56.022 56.287 -0.125 0.000 0.928 113 K CB 0.099 32.469 32.500 -0.216 0.000 0.983 113 K HN 0.376 nan 8.250 nan 0.000 0.484 114 Y N -1.152 119.137 120.300 -0.018 0.000 2.301 114 Y HA 0.462 5.012 4.550 -0.000 0.000 0.328 114 Y C 1.353 177.225 175.900 -0.046 0.000 1.242 114 Y CA -0.643 57.440 58.100 -0.028 0.000 1.323 114 Y CB 0.527 38.974 38.460 -0.023 0.000 1.266 114 Y HN 0.698 nan 8.280 nan 0.000 0.527 115 G N 0.798 109.703 108.800 0.175 0.000 2.284 115 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.247 115 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.247 115 G C 0.358 175.208 174.900 -0.083 0.000 1.012 115 G CA 0.375 45.511 45.100 0.060 0.000 0.618 115 G HN 0.593 nan 8.290 nan 0.000 0.521 116 K N -0.973 119.370 120.400 -0.094 0.000 2.502 116 K HA 0.721 5.041 4.320 -0.000 0.000 0.256 116 K C 0.875 177.395 176.600 -0.134 0.000 1.053 116 K CA -0.699 55.513 56.287 -0.124 0.000 1.002 116 K CB 0.120 32.580 32.500 -0.067 0.000 1.384 116 K HN 0.132 nan 8.250 nan 0.000 0.537 117 H N 0.206 119.280 119.070 0.006 0.000 2.695 117 H HA 0.280 4.836 4.556 -0.000 0.000 0.267 117 H C -0.143 175.189 175.328 0.007 0.000 0.973 117 H CA 0.583 56.638 56.048 0.012 0.000 1.223 117 H CB 0.949 30.719 29.762 0.013 0.000 1.442 117 H HN 0.301 nan 8.280 nan 0.000 0.478 118 K N -0.167 120.311 120.400 0.129 0.000 3.257 118 K HA 0.471 4.791 4.320 -0.000 0.000 0.196 118 K C 0.225 176.842 176.600 0.028 0.000 1.089 118 K CA 0.481 56.807 56.287 0.066 0.000 0.959 118 K CB 2.028 34.562 32.500 0.056 0.000 0.719 118 K HN 0.153 nan 8.250 nan 0.000 0.446 119 A N 0.759 123.583 122.820 0.007 0.000 1.760 119 A HA -0.300 4.020 4.320 -0.000 0.000 0.219 119 A C 1.466 179.032 177.584 -0.030 0.000 0.582 119 A CA 1.452 53.476 52.037 -0.022 0.000 1.165 119 A CB -0.962 18.030 19.000 -0.014 0.000 1.428 119 A HN 0.383 nan 8.150 nan 0.000 0.712 120 R N -1.916 118.580 120.500 -0.007 0.000 2.276 120 R HA 0.194 4.534 4.340 -0.000 0.000 0.195 120 R C 0.825 177.133 176.300 0.014 0.000 0.908 120 R CA -0.117 55.978 56.100 -0.007 0.000 1.083 120 R CB 0.103 30.400 30.300 -0.006 0.000 1.182 120 R HN 0.318 nan 8.270 nan 0.000 0.608 121 R N 3.029 123.554 120.500 0.042 0.000 2.637 121 R HA 0.083 4.423 4.340 -0.000 0.000 0.331 121 R C -0.984 175.377 176.300 0.103 0.000 1.166 121 R CA -0.023 56.125 56.100 0.080 0.000 0.993 121 R CB -0.765 29.597 30.300 0.103 0.000 1.012 121 R HN 0.184 nan 8.270 nan 0.000 0.461 122 A N 7.591 130.447 122.820 0.061 0.000 2.401 122 A HA 0.409 4.729 4.320 -0.000 0.000 0.259 122 A C -1.831 175.796 177.584 0.071 0.000 1.103 122 A CA -1.272 50.774 52.037 0.016 0.000 0.789 122 A CB 0.070 19.065 19.000 -0.008 0.000 1.035 122 A HN 0.548 nan 8.150 nan 0.000 0.491 123 P HA 0.053 nan 4.420 nan 0.000 0.268 123 P C -0.583 176.810 177.300 0.156 0.000 1.208 123 P CA 0.060 63.192 63.100 0.053 0.000 0.777 123 P CB 0.454 32.047 31.700 -0.178 0.000 0.875 124 Q N 2.306 122.238 119.800 0.218 0.000 2.221 124 Q HA 0.489 4.829 4.340 -0.000 0.000 0.242 124 Q C -0.834 175.367 176.000 0.336 0.000 0.940 124 Q CA -0.628 55.339 55.803 0.273 0.000 0.896 124 Q CB 0.925 29.748 28.738 0.143 0.000 1.226 124 Q HN 0.615 nan 8.270 nan 0.000 0.463 125 Y N -2.076 118.237 120.300 0.021 0.000 2.705 125 Y HA 0.620 5.170 4.550 -0.000 0.000 0.332 125 Y C -0.003 175.905 175.900 0.013 0.000 1.157 125 Y CA -0.686 57.423 58.100 0.015 0.000 1.091 125 Y CB 1.434 39.900 38.460 0.009 0.000 1.301 125 Y HN 0.696 nan 8.280 nan 0.000 0.488 126 S N -0.893 114.785 115.700 -0.037 0.000 2.730 126 S HA 0.182 4.652 4.470 -0.000 0.000 0.244 126 S C 0.706 175.255 174.600 -0.086 0.000 1.022 126 S CA 0.073 58.197 58.200 -0.127 0.000 1.014 126 S CB 0.100 63.276 63.200 -0.039 0.000 0.963 126 S HN 0.944 nan 8.310 nan 0.000 0.540 127 K N 1.566 121.979 120.400 0.021 0.000 8.153 127 K HA -0.380 3.940 4.320 -0.000 0.000 0.389 127 K C 0.635 177.265 176.600 0.052 0.000 0.556 127 K CA 1.804 58.144 56.287 0.089 0.000 1.356 127 K CB -1.410 31.096 32.500 0.010 0.000 0.798 127 K HN 0.529 nan 8.250 nan 0.000 1.027 128 R N 0.000 120.507 120.500 0.012 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.106 56.100 0.011 0.000 0.921 128 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535