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 2f4p_1_B DATA FIRST_RESID 4 DATA SEQUENCE DIFERGSKGS SDFFTGNVWV KXLVTDENGV FNTQVYDVVF EPGARTHWHS DATA SEQUENCE HPGGQILIVT RGKGFYQERG KPARILKKGD VVEIPPNVVH WHGAAPDEEL DATA SEQUENCE VHIGISTQVH LGPAEWLGSV TEEEYRKATE GK 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.230 176.300 -0.117 0.000 2.045 4 D CA 0.000 53.965 54.000 -0.058 0.000 0.868 4 D CB 0.000 40.771 40.800 -0.049 0.000 0.688 5 I N 0.417 120.877 120.570 -0.184 0.000 2.233 5 I HA 0.058 4.228 4.170 -0.001 0.000 0.243 5 I C 0.125 175.876 176.117 -0.610 0.000 1.093 5 I CA 0.929 61.954 61.300 -0.459 0.000 1.380 5 I CB 0.027 37.630 38.000 -0.662 0.000 1.067 5 I HN -0.049 nan 8.210 nan 0.000 0.413 6 F N 0.202 120.138 119.950 -0.024 0.000 2.579 6 F HA 0.531 5.057 4.527 -0.000 0.000 0.324 6 F C 0.697 176.475 175.800 -0.037 0.000 1.058 6 F CA -1.038 56.947 58.000 -0.025 0.000 0.944 6 F CB 0.470 39.459 39.000 -0.018 0.000 1.245 6 F HN -0.198 nan 8.300 nan 0.000 0.477 7 E N 1.027 121.328 120.200 0.169 0.000 2.392 7 E HA 0.326 4.676 4.350 -0.001 0.000 0.259 7 E C -0.065 176.560 176.600 0.043 0.000 1.108 7 E CA -0.699 55.736 56.400 0.058 0.000 0.916 7 E CB 0.305 30.027 29.700 0.036 0.000 0.989 7 E HN 0.678 nan 8.360 nan 0.000 0.432 8 R N -0.073 120.394 120.500 -0.055 0.000 2.679 8 R HA 0.359 4.698 4.340 -0.001 0.000 0.268 8 R C 1.087 177.400 176.300 0.021 0.000 1.044 8 R CA 0.778 56.817 56.100 -0.102 0.000 1.105 8 R CB 0.755 30.799 30.300 -0.427 0.000 0.989 8 R HN 0.739 nan 8.270 nan 0.000 0.447 9 G N 0.482 109.356 108.800 0.122 0.000 2.975 9 G HA2 0.185 4.145 3.960 -0.001 0.000 0.159 9 G HA3 0.185 4.145 3.960 -0.001 0.000 0.159 9 G C -0.735 174.331 174.900 0.277 0.000 1.525 9 G CA -0.371 44.812 45.100 0.137 0.000 1.075 9 G HN 0.539 nan 8.290 nan 0.000 0.574 10 S N -0.728 115.051 115.700 0.132 0.000 2.621 10 S HA 0.511 4.981 4.470 -0.001 0.000 0.302 10 S C -0.345 174.130 174.600 -0.208 0.000 1.093 10 S CA -0.615 57.607 58.200 0.037 0.000 1.017 10 S CB 1.811 65.004 63.200 -0.013 0.000 1.077 10 S HN 0.453 nan 8.310 nan 0.000 0.517 11 K N 1.725 121.888 120.400 -0.396 0.000 2.412 11 K HA 0.354 4.673 4.320 -0.001 0.000 0.281 11 K C 0.484 176.817 176.600 -0.444 0.000 1.027 11 K CA 0.129 56.011 56.287 -0.675 0.000 0.989 11 K CB -0.139 32.013 32.500 -0.580 0.000 0.935 11 K HN 0.710 nan 8.250 nan 0.000 0.475 12 G N 2.427 110.893 108.800 -0.556 0.000 2.467 12 G HA2 0.117 4.077 3.960 -0.001 0.000 0.257 12 G HA3 0.117 4.077 3.960 -0.001 0.000 0.257 12 G C -0.521 174.299 174.900 -0.133 0.000 1.227 12 G CA -0.570 44.291 45.100 -0.399 0.000 0.835 12 G HN 0.635 nan 8.290 nan 0.000 0.556 13 S N -0.085 115.656 115.700 0.069 0.000 2.549 13 S HA 0.100 4.570 4.470 -0.001 0.000 0.286 13 S C 1.939 176.449 174.600 -0.151 0.000 1.314 13 S CA 0.168 58.310 58.200 -0.097 0.000 1.062 13 S CB 0.517 63.597 63.200 -0.200 0.000 0.865 13 S HN 1.008 nan 8.310 nan 0.000 0.498 14 S N 3.104 118.671 115.700 -0.221 0.000 2.469 14 S HA -0.100 4.370 4.470 -0.001 0.000 0.238 14 S C 0.972 175.344 174.600 -0.380 0.000 0.998 14 S CA 0.985 59.055 58.200 -0.217 0.000 0.957 14 S CB -0.337 62.768 63.200 -0.158 0.000 0.764 14 S HN 0.786 nan 8.310 nan 0.000 0.514 15 D N 0.806 120.810 120.400 -0.660 0.000 2.264 15 D HA 0.044 4.684 4.640 -0.001 0.000 0.208 15 D C 0.593 176.052 176.300 -1.401 0.000 0.966 15 D CA 0.884 54.287 54.000 -0.996 0.000 0.864 15 D CB -0.169 39.773 40.800 -1.431 0.000 0.933 15 D HN 0.580 nan 8.370 nan 0.000 0.499 16 F N -1.701 117.601 119.950 -1.079 0.000 2.817 16 F HA 0.298 4.825 4.527 -0.001 0.000 0.333 16 F C -0.033 174.669 175.800 -1.829 0.000 1.085 16 F CA -0.520 56.392 58.000 -1.813 0.000 1.170 16 F CB 0.299 37.920 39.000 -2.298 0.000 1.066 16 F HN -0.289 nan 8.300 nan 0.000 0.564 17 F N -0.542 118.962 119.950 -0.744 0.000 2.576 17 F HA 0.569 5.096 4.527 -0.000 0.000 0.313 17 F C 0.143 175.876 175.800 -0.113 0.000 1.078 17 F CA -1.268 56.564 58.000 -0.280 0.000 0.921 17 F CB 1.704 40.601 39.000 -0.172 0.000 1.232 17 F HN -0.451 nan 8.300 nan 0.000 0.459 18 T N 1.839 116.537 114.554 0.239 0.000 2.771 18 T HA 0.640 4.989 4.350 -0.001 0.000 0.281 18 T C 0.199 174.939 174.700 0.067 0.000 0.982 18 T CA -0.034 62.135 62.100 0.116 0.000 0.978 18 T CB 1.109 69.991 68.868 0.023 0.000 0.930 18 T HN 1.142 nan 8.240 nan 0.000 0.447 19 G N 3.877 112.682 108.800 0.008 0.000 2.725 19 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.220 19 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.220 19 G C -0.836 174.031 174.900 -0.054 0.000 1.357 19 G CA -1.042 44.052 45.100 -0.011 0.000 0.866 19 G HN 0.687 nan 8.290 nan 0.000 0.548 20 N N -0.109 118.552 118.700 -0.064 0.000 2.408 20 N HA 0.522 5.262 4.740 -0.001 0.000 0.257 20 N C -0.187 175.200 175.510 -0.206 0.000 1.064 20 N CA -0.065 52.854 53.050 -0.217 0.000 0.952 20 N CB 1.557 39.980 38.487 -0.106 0.000 1.093 20 N HN 0.673 nan 8.380 nan 0.000 0.490 21 V N 2.481 122.092 119.914 -0.506 0.000 2.709 21 V HA 0.432 4.552 4.120 -0.001 0.000 0.308 21 V C -0.670 175.019 176.094 -0.674 0.000 1.062 21 V CA -0.964 60.996 62.300 -0.565 0.000 0.901 21 V CB 2.407 33.614 31.823 -1.027 0.000 1.003 21 V HN 0.536 nan 8.190 nan 0.000 0.425 22 W N 3.244 124.290 121.300 -0.423 0.000 2.475 22 W HA 0.703 5.363 4.660 -0.000 0.000 0.317 22 W C -1.043 175.280 176.519 -0.327 0.000 1.046 22 W CA -0.556 56.604 57.345 -0.309 0.000 1.215 22 W CB 2.202 31.551 29.460 -0.185 0.000 1.335 22 W HN 0.308 nan 8.180 nan 0.000 0.471 23 V N 4.097 123.946 119.914 -0.108 0.000 2.495 23 V HA 0.400 4.519 4.120 -0.001 0.000 0.298 23 V C 0.149 176.231 176.094 -0.021 0.000 1.031 23 V CA -0.883 61.356 62.300 -0.101 0.000 0.871 23 V CB 1.791 33.517 31.823 -0.161 0.000 0.988 23 V HN 0.440 nan 8.190 nan 0.000 0.432 27 V N 0.551 120.437 119.914 -0.046 0.000 2.419 27 V HA 0.229 4.349 4.120 -0.001 0.000 0.287 27 V C 0.801 176.912 176.094 0.028 0.000 1.017 27 V CA 0.312 62.594 62.300 -0.031 0.000 0.844 27 V CB 1.481 33.241 31.823 -0.105 0.000 1.011 27 V HN 0.240 nan 8.190 nan 0.000 0.429 28 T N 1.996 116.581 114.554 0.051 0.000 3.035 28 T HA -0.013 4.337 4.350 -0.001 0.000 0.259 28 T C 1.009 175.768 174.700 0.099 0.000 1.078 28 T CA 1.092 63.236 62.100 0.073 0.000 1.132 28 T CB -0.351 68.554 68.868 0.062 0.000 0.900 28 T HN 0.896 nan 8.240 nan 0.000 0.480 29 D N 0.391 120.867 120.400 0.127 0.000 2.689 29 D HA -0.161 4.478 4.640 -0.001 0.000 0.237 29 D C 0.855 177.232 176.300 0.129 0.000 1.148 29 D CA 1.251 55.360 54.000 0.182 0.000 0.656 29 D CB -1.196 39.727 40.800 0.206 0.000 1.050 29 D HN 0.675 nan 8.370 nan 0.000 0.426 30 E N 0.104 120.365 120.200 0.102 0.000 2.160 30 E HA -0.228 4.122 4.350 -0.001 0.000 0.195 30 E C 1.633 178.272 176.600 0.064 0.000 0.991 30 E CA 1.638 58.084 56.400 0.076 0.000 0.810 30 E CB -0.393 29.345 29.700 0.063 0.000 0.742 30 E HN 0.525 nan 8.360 nan 0.000 0.466 31 N N -0.948 117.788 118.700 0.060 0.000 2.336 31 N HA 0.206 4.946 4.740 -0.001 0.000 0.189 31 N C 1.345 176.864 175.510 0.015 0.000 1.113 31 N CA 0.887 53.955 53.050 0.030 0.000 0.858 31 N CB 0.952 39.447 38.487 0.012 0.000 0.970 31 N HN 0.604 nan 8.380 nan 0.000 0.471 32 G N -0.028 108.798 108.800 0.043 0.000 2.155 32 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.257 32 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.257 32 G C 1.038 175.921 174.900 -0.029 0.000 0.983 32 G CA 0.589 45.709 45.100 0.033 0.000 0.676 32 G HN 0.226 nan 8.290 nan 0.000 0.528 33 V N -0.814 119.039 119.914 -0.102 0.000 2.407 33 V HA -0.057 4.062 4.120 -0.001 0.000 0.248 33 V C 2.271 178.108 176.094 -0.428 0.000 1.055 33 V CA 2.522 64.619 62.300 -0.338 0.000 1.049 33 V CB -0.507 30.974 31.823 -0.569 0.000 0.662 33 V HN 0.424 nan 8.190 nan 0.000 0.455 34 F N -0.820 119.139 119.950 0.015 0.000 2.714 34 F HA 0.278 4.805 4.527 -0.000 0.000 0.294 34 F C 1.443 177.255 175.800 0.020 0.000 1.120 34 F CA 0.341 58.350 58.000 0.015 0.000 1.398 34 F CB -0.414 38.596 39.000 0.017 0.000 1.120 34 F HN 0.211 nan 8.300 nan 0.000 0.589 35 N N 0.985 119.786 118.700 0.167 0.000 2.708 35 N HA -0.200 4.540 4.740 -0.001 0.000 0.249 35 N C -1.205 174.389 175.510 0.140 0.000 1.097 35 N CA 1.171 54.299 53.050 0.132 0.000 0.710 35 N CB -1.198 37.342 38.487 0.089 0.000 1.032 35 N HN 0.214 nan 8.380 nan 0.000 0.551 36 T N 0.242 114.896 114.554 0.166 0.000 3.041 36 T HA 0.402 4.752 4.350 -0.001 0.000 0.321 36 T C -0.742 174.019 174.700 0.101 0.000 1.184 36 T CA -0.748 61.421 62.100 0.114 0.000 1.050 36 T CB 2.056 70.980 68.868 0.092 0.000 1.159 36 T HN 0.109 nan 8.240 nan 0.000 0.469 37 Q N 1.121 120.970 119.800 0.082 0.000 2.348 37 Q HA 0.842 5.181 4.340 -0.001 0.000 0.271 37 Q C -1.223 174.811 176.000 0.057 0.000 1.067 37 Q CA -1.071 54.784 55.803 0.087 0.000 0.839 37 Q CB 2.781 31.600 28.738 0.134 0.000 1.354 37 Q HN 0.431 nan 8.270 nan 0.000 0.447 38 V N 1.964 121.899 119.914 0.036 0.000 2.686 38 V HA 0.529 4.649 4.120 -0.001 0.000 0.306 38 V C -1.397 174.702 176.094 0.007 0.000 1.065 38 V CA -0.910 61.361 62.300 -0.048 0.000 0.894 38 V CB 1.189 32.945 31.823 -0.112 0.000 1.004 38 V HN 0.763 nan 8.190 nan 0.000 0.424 39 Y N 0.693 120.955 120.300 -0.065 0.000 2.581 39 Y HA 0.892 5.441 4.550 -0.001 0.000 0.345 39 Y C -1.180 174.625 175.900 -0.158 0.000 1.036 39 Y CA -1.494 56.547 58.100 -0.098 0.000 1.042 39 Y CB 1.871 40.322 38.460 -0.014 0.000 1.289 39 Y HN 0.576 nan 8.280 nan 0.000 0.471 40 D N 1.019 121.380 120.400 -0.066 0.000 2.498 40 D HA 0.571 5.210 4.640 -0.001 0.000 0.247 40 D C -1.838 174.459 176.300 -0.006 0.000 1.070 40 D CA -0.518 53.395 54.000 -0.145 0.000 0.842 40 D CB 2.294 42.858 40.800 -0.394 0.000 1.361 40 D HN 0.715 nan 8.370 nan 0.000 0.484 41 V N 4.014 123.881 119.914 -0.079 0.000 2.709 41 V HA 0.643 4.763 4.120 -0.001 0.000 0.308 41 V C -1.388 174.613 176.094 -0.154 0.000 1.062 41 V CA -0.485 61.715 62.300 -0.166 0.000 0.901 41 V CB 2.014 33.692 31.823 -0.240 0.000 1.003 41 V HN 0.428 nan 8.190 nan 0.000 0.425 42 V N 7.080 126.912 119.914 -0.137 0.000 2.409 42 V HA 0.543 4.663 4.120 -0.001 0.000 0.291 42 V C -0.800 175.261 176.094 -0.055 0.000 1.020 42 V CA -0.407 61.897 62.300 0.005 0.000 0.848 42 V CB 1.462 33.317 31.823 0.052 0.000 0.990 42 V HN 0.729 nan 8.190 nan 0.000 0.430 43 F N 2.529 122.593 119.950 0.191 0.000 2.411 43 F HA 0.456 4.983 4.527 -0.001 0.000 0.352 43 F C 0.935 176.856 175.800 0.201 0.000 1.123 43 F CA -0.538 57.580 58.000 0.197 0.000 1.044 43 F CB 1.066 40.218 39.000 0.252 0.000 1.135 43 F HN 0.483 nan 8.300 nan 0.000 0.461 44 E N 4.082 124.494 120.200 0.354 0.000 2.409 44 E HA 0.117 4.467 4.350 -0.001 0.000 0.257 44 E C -2.302 174.453 176.600 0.258 0.000 1.150 44 E CA -1.768 54.798 56.400 0.277 0.000 0.942 44 E CB 0.089 29.947 29.700 0.264 0.000 0.979 44 E HN 0.239 nan 8.360 nan 0.000 0.447 45 P HA -0.122 nan 4.420 nan 0.000 0.261 45 P C 0.536 177.937 177.300 0.167 0.000 1.173 45 P CA 1.452 64.671 63.100 0.199 0.000 0.760 45 P CB 0.269 32.063 31.700 0.157 0.000 0.783 46 G N 2.022 110.936 108.800 0.189 0.000 2.253 46 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.251 46 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.251 46 G C 0.468 175.296 174.900 -0.119 0.000 0.998 46 G CA 0.061 45.168 45.100 0.012 0.000 0.621 46 G HN 0.860 nan 8.290 nan 0.000 0.524 47 A N 0.662 123.540 122.820 0.096 0.000 2.371 47 A HA 0.814 5.133 4.320 -0.001 0.000 0.257 47 A C 0.694 178.438 177.584 0.268 0.000 1.089 47 A CA 0.935 53.074 52.037 0.170 0.000 0.794 47 A CB 0.353 19.520 19.000 0.278 0.000 1.029 47 A HN 1.517 nan 8.150 nan 0.000 0.488 48 R N 0.148 120.823 120.500 0.293 0.000 2.690 48 R HA 0.540 4.879 4.340 -0.001 0.000 0.269 48 R C -0.590 175.989 176.300 0.466 0.000 1.037 48 R CA -0.182 56.092 56.100 0.290 0.000 0.877 48 R CB 0.266 30.607 30.300 0.069 0.000 1.255 48 R HN 0.738 nan 8.270 nan 0.000 0.467 49 T N -1.456 113.388 114.554 0.484 0.000 2.856 49 T HA 0.162 4.512 4.350 -0.001 0.000 0.306 49 T C 0.426 175.294 174.700 0.281 0.000 1.062 49 T CA -0.287 62.014 62.100 0.336 0.000 1.083 49 T CB 0.356 69.367 68.868 0.239 0.000 0.984 49 T HN 0.536 nan 8.240 nan 0.000 0.542 50 H N -0.293 118.852 119.070 0.125 0.000 2.730 50 H HA 0.116 4.672 4.556 -0.001 0.000 0.376 50 H C -0.157 175.357 175.328 0.310 0.000 1.299 50 H CA -0.828 55.327 56.048 0.177 0.000 1.447 50 H CB 0.407 30.345 29.762 0.294 0.000 1.493 50 H HN 0.606 nan 8.280 nan 0.000 0.619 51 W N 2.375 123.887 121.300 0.355 0.000 2.210 51 W HA 0.048 4.708 4.660 -0.000 0.000 0.330 51 W C 0.710 177.355 176.519 0.210 0.000 1.334 51 W CA 0.505 58.000 57.345 0.249 0.000 1.227 51 W CB 0.200 29.737 29.460 0.129 0.000 1.178 51 W HN 0.579 nan 8.180 nan 0.000 0.560 52 H N -0.589 118.453 119.070 -0.045 0.000 2.948 52 H HA 0.692 5.248 4.556 -0.001 0.000 0.315 52 H C -1.042 174.079 175.328 -0.346 0.000 1.360 52 H CA -1.122 54.681 56.048 -0.408 0.000 1.125 52 H CB 0.930 29.958 29.762 -1.223 0.000 1.844 52 H HN 0.276 nan 8.280 nan 0.000 0.529 53 S N 0.054 115.514 115.700 -0.401 0.000 2.618 53 S HA 0.494 4.963 4.470 -0.001 0.000 0.277 53 S C -1.329 173.092 174.600 -0.298 0.000 1.138 53 S CA -0.920 57.158 58.200 -0.202 0.000 0.844 53 S CB 2.637 65.812 63.200 -0.043 0.000 1.127 53 S HN 0.788 nan 8.310 nan 0.000 0.474 54 H N 0.383 119.464 119.070 0.019 0.000 2.538 54 H HA 0.361 4.917 4.556 -0.001 0.000 0.353 54 H C -2.186 173.155 175.328 0.022 0.000 1.109 54 H CA -1.716 54.346 56.048 0.025 0.000 1.192 54 H CB 2.138 31.946 29.762 0.077 0.000 1.555 54 H HN 0.382 nan 8.280 nan 0.000 0.518 55 P HA -0.100 nan 4.420 nan 0.000 0.218 55 P C 0.861 178.214 177.300 0.087 0.000 1.148 55 P CA 0.851 63.998 63.100 0.079 0.000 0.822 55 P CB 0.307 32.037 31.700 0.049 0.000 0.784 56 G N -0.590 108.277 108.800 0.112 0.000 2.476 56 G HA2 0.468 4.428 3.960 -0.001 0.000 0.286 56 G HA3 0.468 4.428 3.960 -0.001 0.000 0.286 56 G C 0.095 175.027 174.900 0.053 0.000 1.177 56 G CA -0.242 44.902 45.100 0.074 0.000 0.870 56 G HN 0.174 nan 8.290 nan 0.000 0.528 57 G N 0.017 108.827 108.800 0.016 0.000 2.483 57 G HA2 0.464 4.424 3.960 -0.001 0.000 0.248 57 G HA3 0.464 4.424 3.960 -0.001 0.000 0.248 57 G C -0.176 174.692 174.900 -0.054 0.000 1.248 57 G CA -0.252 44.837 45.100 -0.017 0.000 0.838 57 G HN 0.485 nan 8.290 nan 0.000 0.566 58 Q N 0.273 120.017 119.800 -0.094 0.000 2.306 58 Q HA 0.543 4.882 4.340 -0.001 0.000 0.265 58 Q C -0.529 175.374 176.000 -0.160 0.000 1.022 58 Q CA -0.533 55.193 55.803 -0.128 0.000 0.853 58 Q CB 2.702 31.366 28.738 -0.122 0.000 1.327 58 Q HN 0.489 nan 8.270 nan 0.000 0.449 59 I N 2.376 122.853 120.570 -0.154 0.000 2.466 59 I HA 0.376 4.546 4.170 -0.001 0.000 0.289 59 I C -0.669 175.327 176.117 -0.202 0.000 1.026 59 I CA -0.559 60.633 61.300 -0.181 0.000 1.078 59 I CB 1.522 39.442 38.000 -0.134 0.000 1.249 59 I HN 0.243 nan 8.210 nan 0.000 0.429 60 L N 6.940 128.002 121.223 -0.269 0.000 2.329 60 L HA 0.645 4.984 4.340 -0.001 0.000 0.279 60 L C -0.681 176.073 176.870 -0.193 0.000 1.014 60 L CA -0.727 53.946 54.840 -0.279 0.000 0.814 60 L CB 1.954 43.668 42.059 -0.576 0.000 1.257 60 L HN 0.466 nan 8.230 nan 0.000 0.424 61 I N 3.042 123.567 120.570 -0.076 0.000 2.439 61 I HA 0.278 4.448 4.170 -0.001 0.000 0.283 61 I C -0.371 175.776 176.117 0.050 0.000 1.023 61 I CA -0.703 60.576 61.300 -0.035 0.000 1.100 61 I CB 2.116 40.105 38.000 -0.019 0.000 1.238 61 I HN 0.218 nan 8.210 nan 0.000 0.445 62 V N 5.257 125.186 119.914 0.025 0.000 2.488 62 V HA 0.119 4.238 4.120 -0.001 0.000 0.277 62 V C 1.245 177.384 176.094 0.076 0.000 1.046 62 V CA 0.173 62.526 62.300 0.088 0.000 0.986 62 V CB 1.088 32.931 31.823 0.032 0.000 0.989 62 V HN 0.939 nan 8.190 nan 0.000 0.475 63 T N 2.020 116.641 114.554 0.111 0.000 2.990 63 T HA 0.274 4.624 4.350 -0.001 0.000 0.249 63 T C 0.598 175.337 174.700 0.064 0.000 1.039 63 T CA -0.100 62.046 62.100 0.078 0.000 1.036 63 T CB 0.380 69.305 68.868 0.094 0.000 0.994 63 T HN 0.552 nan 8.240 nan 0.000 0.489 64 R N -0.520 120.032 120.500 0.088 0.000 2.664 64 R HA 0.513 4.852 4.340 -0.001 0.000 0.266 64 R C -0.148 176.206 176.300 0.091 0.000 1.046 64 R CA 0.297 56.440 56.100 0.071 0.000 0.885 64 R CB 1.039 31.377 30.300 0.064 0.000 1.254 64 R HN 0.486 nan 8.270 nan 0.000 0.465 65 G N 2.368 111.209 108.800 0.068 0.000 2.508 65 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.220 65 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.220 65 G C -1.393 173.541 174.900 0.057 0.000 1.287 65 G CA 0.075 45.222 45.100 0.078 0.000 0.916 65 G HN 0.694 nan 8.290 nan 0.000 0.574 66 K N -0.286 120.156 120.400 0.070 0.000 2.498 66 K HA 0.675 4.995 4.320 -0.001 0.000 0.254 66 K C 0.050 176.668 176.600 0.030 0.000 0.933 66 K CA -0.011 56.281 56.287 0.008 0.000 0.806 66 K CB 1.534 34.037 32.500 0.005 0.000 1.301 66 K HN 1.874 nan 8.250 nan 0.000 0.432 67 G N 1.819 110.548 108.800 -0.119 0.000 2.619 67 G HA2 0.628 4.587 3.960 -0.001 0.000 0.305 67 G HA3 0.628 4.587 3.960 -0.001 0.000 0.305 67 G C -2.019 172.641 174.900 -0.400 0.000 1.330 67 G CA -0.702 44.373 45.100 -0.042 0.000 0.789 67 G HN 0.346 nan 8.290 nan 0.000 0.487 68 F N -0.572 119.379 119.950 0.001 0.000 2.588 68 F HA 0.629 5.156 4.527 -0.000 0.000 0.310 68 F C -0.980 174.658 175.800 -0.271 0.000 1.082 68 F CA -0.726 57.190 58.000 -0.140 0.000 0.929 68 F CB 2.690 41.594 39.000 -0.160 0.000 1.254 68 F HN 0.556 nan 8.300 nan 0.000 0.455 69 Y N 2.810 122.947 120.300 -0.273 0.000 2.391 69 Y HA 0.596 5.146 4.550 -0.001 0.000 0.341 69 Y C -1.234 174.393 175.900 -0.455 0.000 0.965 69 Y CA -0.742 57.132 58.100 -0.376 0.000 1.067 69 Y CB 1.667 39.992 38.460 -0.225 0.000 1.199 69 Y HN 0.663 nan 8.280 nan 0.000 0.450 70 Q N 4.638 123.654 119.800 -1.307 0.000 2.289 70 Q HA 0.372 4.712 4.340 -0.001 0.000 0.270 70 Q C -1.645 173.958 176.000 -0.661 0.000 1.038 70 Q CA -0.708 54.550 55.803 -0.909 0.000 0.812 70 Q CB 1.848 30.219 28.738 -0.612 0.000 1.300 70 Q HN 0.839 nan 8.270 nan 0.000 0.427 71 E N 2.291 122.265 120.200 -0.376 0.000 2.277 71 E HA 0.303 4.653 4.350 -0.001 0.000 0.274 71 E C -0.682 176.033 176.600 0.192 0.000 1.022 71 E CA -0.742 55.640 56.400 -0.031 0.000 0.853 71 E CB 1.473 31.144 29.700 -0.048 0.000 1.086 71 E HN 0.337 nan 8.360 nan 0.000 0.397 72 R N 0.641 121.282 120.500 0.236 0.000 2.570 72 R HA 0.063 4.403 4.340 -0.001 0.000 0.277 72 R C 0.794 177.104 176.300 0.016 0.000 1.039 72 R CA 1.278 57.407 56.100 0.048 0.000 1.065 72 R CB 0.155 30.285 30.300 -0.282 0.000 0.964 72 R HN 0.903 nan 8.270 nan 0.000 0.428 73 G N 2.697 111.509 108.800 0.020 0.000 2.184 73 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.264 73 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.264 73 G C -0.277 174.648 174.900 0.041 0.000 0.975 73 G CA 0.320 45.431 45.100 0.018 0.000 0.642 73 G HN 0.475 nan 8.290 nan 0.000 0.536 74 K N 0.205 120.643 120.400 0.063 0.000 2.340 74 K HA 0.589 4.909 4.320 -0.001 0.000 0.244 74 K C -2.771 173.860 176.600 0.052 0.000 0.973 74 K CA -2.176 54.137 56.287 0.043 0.000 0.828 74 K CB 1.628 34.141 32.500 0.021 0.000 1.226 74 K HN -0.036 nan 8.250 nan 0.000 0.437 75 P HA 0.071 nan 4.420 nan 0.000 0.268 75 P C -0.699 176.618 177.300 0.028 0.000 1.205 75 P CA -0.135 62.992 63.100 0.046 0.000 0.771 75 P CB 0.451 32.176 31.700 0.040 0.000 0.858 76 A N 3.364 126.211 122.820 0.045 0.000 2.425 76 A HA 0.244 4.563 4.320 -0.001 0.000 0.242 76 A C 0.384 178.013 177.584 0.075 0.000 1.077 76 A CA -0.063 51.987 52.037 0.023 0.000 0.781 76 A CB -0.077 18.976 19.000 0.087 0.000 1.020 76 A HN 0.591 nan 8.150 nan 0.000 0.494 77 R N 1.745 122.277 120.500 0.053 0.000 2.393 77 R HA 0.559 4.899 4.340 -0.001 0.000 0.310 77 R C -1.100 175.179 176.300 -0.036 0.000 0.968 77 R CA -0.555 55.572 56.100 0.044 0.000 0.867 77 R CB 0.615 30.967 30.300 0.087 0.000 1.124 77 R HN 0.691 nan 8.270 nan 0.000 0.450 78 I N 5.784 126.275 120.570 -0.130 0.000 2.441 78 I HA 0.163 4.333 4.170 -0.001 0.000 0.287 78 I C -0.160 175.792 176.117 -0.274 0.000 1.049 78 I CA -0.313 60.756 61.300 -0.385 0.000 1.381 78 I CB 0.980 38.798 38.000 -0.303 0.000 1.409 78 I HN 0.413 nan 8.210 nan 0.000 0.523 79 L N 6.686 127.711 121.223 -0.329 0.000 2.334 79 L HA 0.603 4.943 4.340 -0.001 0.000 0.276 79 L C -0.097 176.684 176.870 -0.148 0.000 1.014 79 L CA -0.688 54.040 54.840 -0.188 0.000 0.815 79 L CB 1.607 43.579 42.059 -0.146 0.000 1.268 79 L HN 0.566 nan 8.230 nan 0.000 0.428 80 K N 0.973 121.319 120.400 -0.091 0.000 2.469 80 K HA 0.443 4.763 4.320 -0.001 0.000 0.268 80 K C -0.779 175.805 176.600 -0.026 0.000 1.027 80 K CA -1.275 54.981 56.287 -0.051 0.000 0.893 80 K CB 1.515 33.984 32.500 -0.052 0.000 1.460 80 K HN 0.581 nan 8.250 nan 0.000 0.449 81 K N -0.227 120.170 120.400 -0.006 0.000 2.530 81 K HA 0.210 4.529 4.320 -0.001 0.000 0.280 81 K C 1.178 177.771 176.600 -0.011 0.000 1.004 81 K CA 2.006 58.295 56.287 0.004 0.000 1.071 81 K CB -0.541 31.963 32.500 0.007 0.000 0.876 81 K HN 1.255 nan 8.250 nan 0.000 0.487 82 G N 3.154 111.948 108.800 -0.011 0.000 2.258 82 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.233 82 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.233 82 G C -0.360 174.517 174.900 -0.039 0.000 1.006 82 G CA 0.138 45.224 45.100 -0.023 0.000 0.620 82 G HN 0.724 nan 8.290 nan 0.000 0.511 83 D N 0.528 120.898 120.400 -0.050 0.000 2.414 83 D HA 0.464 5.104 4.640 -0.001 0.000 0.242 83 D C 0.336 176.578 176.300 -0.097 0.000 1.129 83 D CA 0.330 54.284 54.000 -0.076 0.000 0.885 83 D CB 1.774 42.518 40.800 -0.092 0.000 1.198 83 D HN 0.254 nan 8.370 nan 0.000 0.437 84 V N 2.487 122.332 119.914 -0.115 0.000 2.444 84 V HA 0.264 4.384 4.120 -0.001 0.000 0.294 84 V C -0.054 175.923 176.094 -0.194 0.000 1.022 84 V CA -0.813 61.403 62.300 -0.140 0.000 0.850 84 V CB 1.962 33.721 31.823 -0.107 0.000 0.992 84 V HN 0.231 nan 8.190 nan 0.000 0.426 85 V N 4.401 124.148 119.914 -0.279 0.000 2.384 85 V HA 0.411 4.530 4.120 -0.001 0.000 0.287 85 V C 0.047 175.914 176.094 -0.377 0.000 1.020 85 V CA -0.662 61.395 62.300 -0.405 0.000 0.850 85 V CB 1.534 32.965 31.823 -0.654 0.000 0.987 85 V HN 0.888 nan 8.190 nan 0.000 0.436 86 E N 5.184 125.201 120.200 -0.305 0.000 2.081 86 E HA 0.446 4.796 4.350 -0.001 0.000 0.281 86 E C -0.824 175.617 176.600 -0.265 0.000 0.986 86 E CA -0.262 55.998 56.400 -0.233 0.000 0.796 86 E CB 1.490 31.103 29.700 -0.145 0.000 1.085 86 E HN 0.588 nan 8.360 nan 0.000 0.398 87 I N 5.863 126.262 120.570 -0.285 0.000 2.291 87 I HA 0.229 4.399 4.170 -0.001 0.000 0.290 87 I C -2.189 173.852 176.117 -0.128 0.000 1.050 87 I CA -2.311 58.834 61.300 -0.258 0.000 1.245 87 I CB 0.681 38.436 38.000 -0.408 0.000 1.405 87 I HN 0.164 nan 8.210 nan 0.000 0.478 88 P HA 0.161 nan 4.420 nan 0.000 0.272 88 P C -2.467 174.835 177.300 0.002 0.000 1.230 88 P CA -1.250 61.836 63.100 -0.024 0.000 0.788 88 P CB -0.231 31.468 31.700 -0.003 0.000 0.949 89 P HA -0.121 nan 4.420 nan 0.000 0.260 89 P C 0.175 177.503 177.300 0.047 0.000 1.172 89 P CA 1.038 64.162 63.100 0.040 0.000 0.760 89 P CB -0.219 31.499 31.700 0.031 0.000 0.773 90 N N -0.903 117.837 118.700 0.067 0.000 2.936 90 N HA -0.143 4.597 4.740 -0.001 0.000 0.236 90 N C -0.381 175.167 175.510 0.063 0.000 0.930 90 N CA 0.549 53.631 53.050 0.053 0.000 0.966 90 N CB -1.668 36.839 38.487 0.032 0.000 1.090 90 N HN 0.206 nan 8.380 nan 0.000 0.592 91 V N 2.057 122.023 119.914 0.087 0.000 2.508 91 V HA 0.138 4.258 4.120 -0.001 0.000 0.281 91 V C 0.953 177.171 176.094 0.207 0.000 1.041 91 V CA -0.259 62.108 62.300 0.111 0.000 1.016 91 V CB 1.609 33.489 31.823 0.094 0.000 0.984 91 V HN -0.015 nan 8.190 nan 0.000 0.478 92 V N 7.133 127.142 119.914 0.159 0.000 2.488 92 V HA 0.422 4.542 4.120 -0.001 0.000 0.277 92 V C 0.152 176.460 176.094 0.356 0.000 1.046 92 V CA -0.114 62.294 62.300 0.180 0.000 0.986 92 V CB 0.470 32.334 31.823 0.069 0.000 0.989 92 V HN 1.093 nan 8.190 nan 0.000 0.475 93 H N 3.737 122.965 119.070 0.263 0.000 2.981 93 H HA 0.512 5.068 4.556 -0.001 0.000 0.327 93 H C -1.797 173.673 175.328 0.237 0.000 1.342 93 H CA -1.052 55.134 56.048 0.230 0.000 1.123 93 H CB 1.433 31.215 29.762 0.032 0.000 1.851 93 H HN 0.697 nan 8.280 nan 0.000 0.531 94 W N 1.255 122.480 121.300 -0.125 0.000 3.029 94 W HA 0.616 5.275 4.660 -0.001 0.000 0.339 94 W C -1.748 174.918 176.519 0.245 0.000 1.198 94 W CA -0.970 56.315 57.345 -0.100 0.000 1.148 94 W CB 1.069 30.227 29.460 -0.503 0.000 1.451 94 W HN 0.988 nan 8.180 nan 0.000 0.564 95 H N -0.335 118.982 119.070 0.413 0.000 3.008 95 H HA 0.895 5.451 4.556 -0.001 0.000 0.354 95 H C -0.309 175.118 175.328 0.164 0.000 1.252 95 H CA -0.630 55.522 56.048 0.174 0.000 1.117 95 H CB 1.878 31.782 29.762 0.237 0.000 1.857 95 H HN 0.940 nan 8.280 nan 0.000 0.547 96 G N -0.648 108.113 108.800 -0.065 0.000 2.320 96 G HA2 0.510 4.469 3.960 -0.001 0.000 0.296 96 G HA3 0.510 4.469 3.960 -0.001 0.000 0.296 96 G C -1.346 173.526 174.900 -0.046 0.000 1.306 96 G CA -0.554 44.205 45.100 -0.569 0.000 0.836 96 G HN 0.924 nan 8.290 nan 0.000 0.517 97 A N -0.634 122.249 122.820 0.104 0.000 2.346 97 A HA 0.845 5.164 4.320 -0.001 0.000 0.252 97 A C 1.088 178.982 177.584 0.516 0.000 1.089 97 A CA 0.840 53.074 52.037 0.328 0.000 0.797 97 A CB 0.163 19.377 19.000 0.355 0.000 1.047 97 A HN 2.404 nan 8.150 nan 0.000 0.494 98 A N 1.035 124.133 122.820 0.463 0.000 2.346 98 A HA 0.536 4.856 4.320 -0.001 0.000 0.252 98 A C -1.515 176.327 177.584 0.431 0.000 1.089 98 A CA -0.965 51.402 52.037 0.549 0.000 0.797 98 A CB -0.451 18.789 19.000 0.400 0.000 1.047 98 A HN 0.553 nan 8.150 nan 0.000 0.494 99 P HA -0.105 nan 4.420 nan 0.000 0.222 99 P C 0.416 177.845 177.300 0.214 0.000 1.147 99 P CA 1.651 64.939 63.100 0.314 0.000 0.790 99 P CB 0.099 31.942 31.700 0.239 0.000 0.780 100 D N -2.246 118.271 120.400 0.196 0.000 2.441 100 D HA 0.084 4.723 4.640 -0.001 0.000 0.210 100 D C 0.327 176.708 176.300 0.135 0.000 1.102 100 D CA 0.159 54.245 54.000 0.143 0.000 0.840 100 D CB 0.890 41.765 40.800 0.124 0.000 0.990 100 D HN 0.185 nan 8.370 nan 0.000 0.505 101 E N 0.951 121.249 120.200 0.163 0.000 2.378 101 E HA 0.123 4.472 4.350 -0.001 0.000 0.283 101 E C -1.218 175.490 176.600 0.180 0.000 0.979 101 E CA -0.681 55.806 56.400 0.145 0.000 0.795 101 E CB 2.304 32.077 29.700 0.122 0.000 1.221 101 E HN 0.144 nan 8.360 nan 0.000 0.428 102 E N 3.131 123.431 120.200 0.166 0.000 2.392 102 E HA 0.356 4.705 4.350 -0.001 0.000 0.256 102 E C -0.898 175.838 176.600 0.227 0.000 1.145 102 E CA -0.645 55.881 56.400 0.210 0.000 0.929 102 E CB 1.161 30.961 29.700 0.167 0.000 0.998 102 E HN 0.233 nan 8.360 nan 0.000 0.442 103 L N 2.026 123.441 121.223 0.320 0.000 2.385 103 L HA 0.437 4.776 4.340 -0.001 0.000 0.273 103 L C -1.603 175.513 176.870 0.409 0.000 0.990 103 L CA -0.813 54.236 54.840 0.349 0.000 0.821 103 L CB 2.121 44.414 42.059 0.389 0.000 1.279 103 L HN 0.530 nan 8.230 nan 0.000 0.412 104 V N 4.602 124.699 119.914 0.305 0.000 2.487 104 V HA 0.676 4.796 4.120 -0.001 0.000 0.298 104 V C -0.974 175.297 176.094 0.295 0.000 1.028 104 V CA -0.467 61.982 62.300 0.248 0.000 0.860 104 V CB 1.450 33.366 31.823 0.156 0.000 0.991 104 V HN 1.039 nan 8.190 nan 0.000 0.427 105 H N 2.301 121.507 119.070 0.226 0.000 3.012 105 H HA 0.745 5.301 4.556 -0.001 0.000 0.367 105 H C -1.286 174.100 175.328 0.095 0.000 1.211 105 H CA -1.012 55.128 56.048 0.154 0.000 1.139 105 H CB 1.216 31.072 29.762 0.156 0.000 1.838 105 H HN 0.457 nan 8.280 nan 0.000 0.550 106 I N 1.628 122.286 120.570 0.146 0.000 2.519 106 I HA 0.481 4.650 4.170 -0.001 0.000 0.287 106 I C 0.802 176.881 176.117 -0.063 0.000 1.047 106 I CA 0.085 61.363 61.300 -0.036 0.000 1.381 106 I CB 1.195 39.189 38.000 -0.010 0.000 1.417 106 I HN 0.843 nan 8.210 nan 0.000 0.540 107 G N 6.373 114.803 108.800 -0.617 0.000 2.566 107 G HA2 0.756 4.716 3.960 -0.001 0.000 0.311 107 G HA3 0.756 4.716 3.960 -0.001 0.000 0.311 107 G C -1.015 173.473 174.900 -0.686 0.000 1.322 107 G CA -0.444 44.137 45.100 -0.865 0.000 0.969 107 G HN 0.471 nan 8.290 nan 0.000 0.490 108 I N 1.380 121.770 120.570 -0.301 0.000 2.439 108 I HA 0.259 4.429 4.170 -0.001 0.000 0.285 108 I C -0.094 175.981 176.117 -0.071 0.000 1.021 108 I CA -0.606 60.602 61.300 -0.153 0.000 1.091 108 I CB 2.212 40.140 38.000 -0.120 0.000 1.242 108 I HN 0.261 nan 8.210 nan 0.000 0.439 109 S N 4.078 119.776 115.700 -0.002 0.000 2.422 109 S HA 0.386 4.856 4.470 -0.001 0.000 0.298 109 S C 0.289 174.889 174.600 0.001 0.000 1.118 109 S CA -0.656 57.530 58.200 -0.023 0.000 1.083 109 S CB 0.975 64.187 63.200 0.019 0.000 0.971 109 S HN 0.745 nan 8.310 nan 0.000 0.478 110 T N 0.954 115.501 114.554 -0.012 0.000 2.927 110 T HA 0.399 4.748 4.350 -0.001 0.000 0.281 110 T C -0.158 174.569 174.700 0.044 0.000 0.998 110 T CA -0.836 61.275 62.100 0.018 0.000 1.019 110 T CB 0.556 69.426 68.868 0.004 0.000 1.061 110 T HN 0.551 nan 8.240 nan 0.000 0.518 111 Q N 0.167 120.004 119.800 0.062 0.000 2.452 111 Q HA -0.150 4.189 4.340 -0.001 0.000 0.318 111 Q C 1.162 177.223 176.000 0.101 0.000 1.386 111 Q CA 0.419 56.270 55.803 0.080 0.000 0.872 111 Q CB -2.137 26.640 28.738 0.064 0.000 1.151 111 Q HN 0.687 nan 8.270 nan 0.000 0.417 112 V N -0.973 119.010 119.914 0.115 0.000 2.392 112 V HA -0.267 3.853 4.120 -0.001 0.000 0.249 112 V C 2.001 178.175 176.094 0.134 0.000 1.059 112 V CA 2.520 64.895 62.300 0.125 0.000 1.051 112 V CB -0.476 31.425 31.823 0.130 0.000 0.658 112 V HN 0.601 nan 8.190 nan 0.000 0.455 113 H N -0.385 118.720 119.070 0.059 0.000 2.521 113 H HA -0.019 4.537 4.556 -0.001 0.000 0.286 113 H C 1.918 177.274 175.328 0.047 0.000 1.034 113 H CA 1.057 57.135 56.048 0.050 0.000 1.278 113 H CB -0.167 29.618 29.762 0.039 0.000 1.386 113 H HN 0.366 nan 8.280 nan 0.000 0.567 114 L N -0.782 120.475 121.223 0.056 0.000 2.353 114 L HA 0.059 4.398 4.340 -0.001 0.000 0.220 114 L C 1.116 177.970 176.870 -0.028 0.000 1.133 114 L CA 0.617 55.465 54.840 0.013 0.000 0.798 114 L CB -0.355 41.734 42.059 0.051 0.000 0.922 114 L HN 0.561 nan 8.230 nan 0.000 0.445 115 G N -1.081 107.706 108.800 -0.021 0.000 2.347 115 G HA2 0.016 3.976 3.960 -0.001 0.000 0.477 115 G HA3 0.016 3.976 3.960 -0.001 0.000 0.477 115 G C -3.066 171.855 174.900 0.035 0.000 1.349 115 G CA -0.902 44.182 45.100 -0.026 0.000 1.000 115 G HN -0.175 nan 8.290 nan 0.000 0.605 116 P HA 0.587 nan 4.420 nan 0.000 0.279 116 P C 0.296 177.579 177.300 -0.028 0.000 1.276 116 P CA 0.328 63.458 63.100 0.049 0.000 0.801 116 P CB 0.867 32.589 31.700 0.037 0.000 1.127 117 A N 0.335 123.076 122.820 -0.132 0.000 2.498 117 A HA 0.075 4.394 4.320 -0.001 0.000 0.239 117 A C 0.394 177.738 177.584 -0.400 0.000 1.068 117 A CA 0.001 51.708 52.037 -0.551 0.000 0.766 117 A CB -0.635 17.817 19.000 -0.914 0.000 1.003 117 A HN 0.629 nan 8.150 nan 0.000 0.497 118 E N 1.909 121.851 120.200 -0.430 0.000 2.109 118 E HA 0.363 4.713 4.350 -0.001 0.000 0.278 118 E C -1.473 174.929 176.600 -0.330 0.000 0.954 118 E CA -0.405 55.861 56.400 -0.224 0.000 0.779 118 E CB 0.536 30.168 29.700 -0.114 0.000 1.093 118 E HN 0.606 nan 8.360 nan 0.000 0.401 119 W N 4.777 126.087 121.300 0.018 0.000 2.417 119 W HA 0.380 5.039 4.660 -0.001 0.000 0.317 119 W C 0.111 176.718 176.519 0.146 0.000 1.121 119 W CA -0.532 56.873 57.345 0.100 0.000 1.208 119 W CB 1.021 30.559 29.460 0.131 0.000 1.253 119 W HN 0.541 nan 8.180 nan 0.000 0.533 120 L N 4.180 125.651 121.223 0.412 0.000 3.439 120 L HA 0.476 4.816 4.340 -0.001 0.000 0.313 120 L C 0.484 177.505 176.870 0.252 0.000 1.292 120 L CA -0.202 54.791 54.840 0.255 0.000 1.020 120 L CB -0.059 42.097 42.059 0.162 0.000 1.424 120 L HN 0.712 nan 8.230 nan 0.000 0.612 121 G N -0.180 108.794 108.800 0.291 0.000 2.617 121 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.686 121 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.686 121 G C -0.516 174.426 174.900 0.070 0.000 1.214 121 G CA -0.735 44.446 45.100 0.136 0.000 0.796 121 G HN -0.027 nan 8.290 nan 0.000 0.654 122 S N -0.940 114.583 115.700 -0.294 0.000 2.585 122 S HA 0.444 4.914 4.470 -0.001 0.000 0.273 122 S C 0.892 175.426 174.600 -0.111 0.000 1.339 122 S CA -0.362 57.525 58.200 -0.522 0.000 1.028 122 S CB 1.526 64.401 63.200 -0.541 0.000 0.906 122 S HN 1.176 nan 8.310 nan 0.000 0.528 123 V N 3.584 123.318 119.914 -0.301 0.000 2.427 123 V HA 0.169 4.289 4.120 -0.001 0.000 0.268 123 V C 1.094 177.038 176.094 -0.250 0.000 1.046 123 V CA -0.526 61.520 62.300 -0.423 0.000 0.970 123 V CB 0.025 31.200 31.823 -1.081 0.000 1.001 123 V HN 1.071 nan 8.190 nan 0.000 0.476 124 T N 1.998 116.503 114.554 -0.081 0.000 2.813 124 T HA 0.148 4.497 4.350 -0.001 0.000 0.297 124 T C 1.129 175.785 174.700 -0.073 0.000 1.036 124 T CA -0.535 61.526 62.100 -0.066 0.000 1.044 124 T CB 0.928 69.793 68.868 -0.006 0.000 0.993 124 T HN 0.598 nan 8.240 nan 0.000 0.535 125 E N 1.242 121.409 120.200 -0.055 0.000 2.130 125 E HA -0.157 4.193 4.350 -0.001 0.000 0.196 125 E C 2.654 179.268 176.600 0.024 0.000 0.998 125 E CA 1.966 58.355 56.400 -0.018 0.000 0.806 125 E CB -0.931 28.757 29.700 -0.020 0.000 0.738 125 E HN 0.965 nan 8.360 nan 0.000 0.459 126 E N 1.623 121.829 120.200 0.010 0.000 2.047 126 E HA -0.202 4.148 4.350 -0.001 0.000 0.191 126 E C 1.889 178.503 176.600 0.022 0.000 0.987 126 E CA 1.449 57.859 56.400 0.017 0.000 0.799 126 E CB -0.687 29.023 29.700 0.016 0.000 0.752 126 E HN 0.467 nan 8.360 nan 0.000 0.449 127 E N -1.177 119.042 120.200 0.031 0.000 2.077 127 E HA -0.136 4.214 4.350 -0.001 0.000 0.193 127 E C 2.068 178.661 176.600 -0.013 0.000 0.989 127 E CA 1.323 57.757 56.400 0.056 0.000 0.800 127 E CB -0.300 29.474 29.700 0.122 0.000 0.746 127 E HN 0.680 nan 8.360 nan 0.000 0.452 128 Y N 1.578 121.742 120.300 -0.226 0.000 2.163 128 Y HA -0.196 4.353 4.550 -0.001 0.000 0.288 128 Y C 2.448 178.247 175.900 -0.169 0.000 1.136 128 Y CA 1.794 59.712 58.100 -0.303 0.000 1.147 128 Y CB -0.014 38.230 38.460 -0.360 0.000 0.987 128 Y HN -0.180 nan 8.280 nan 0.000 0.509 129 R N 0.318 120.778 120.500 -0.067 0.000 2.081 129 R HA -0.183 4.156 4.340 -0.001 0.000 0.235 129 R C 2.573 178.783 176.300 -0.151 0.000 1.131 129 R CA 1.900 57.931 56.100 -0.115 0.000 0.960 129 R CB -0.363 29.931 30.300 -0.011 0.000 0.856 129 R HN 0.172 nan 8.270 nan 0.000 0.436 130 K N -0.011 120.340 120.400 -0.083 0.000 2.057 130 K HA -0.056 4.264 4.320 -0.001 0.000 0.207 130 K C 1.977 178.530 176.600 -0.078 0.000 1.049 130 K CA 1.308 57.566 56.287 -0.048 0.000 0.931 130 K CB -0.609 31.895 32.500 0.006 0.000 0.714 130 K HN 0.518 nan 8.250 nan 0.000 0.440 131 A N 0.027 122.781 122.820 -0.110 0.000 1.969 131 A HA -0.098 4.221 4.320 -0.001 0.000 0.218 131 A C 2.287 179.642 177.584 -0.383 0.000 1.169 131 A CA 2.347 54.306 52.037 -0.131 0.000 0.635 131 A CB -0.702 18.326 19.000 0.046 0.000 0.810 131 A HN 0.751 nan 8.150 nan 0.000 0.445 132 T N -3.818 110.386 114.554 -0.583 0.000 2.978 132 T HA 0.400 4.749 4.350 -0.001 0.000 0.248 132 T C 0.795 175.317 174.700 -0.297 0.000 1.018 132 T CA 0.810 62.424 62.100 -0.810 0.000 1.026 132 T CB -0.540 67.595 68.868 -1.223 0.000 1.032 132 T HN 0.627 nan 8.240 nan 0.000 0.485 133 E N 1.378 121.457 120.200 -0.201 0.000 2.493 133 E HA 0.422 4.771 4.350 -0.001 0.000 0.255 133 E C 1.290 177.881 176.600 -0.016 0.000 0.999 133 E CA 0.135 56.489 56.400 -0.077 0.000 0.934 133 E CB -1.546 28.122 29.700 -0.054 0.000 0.940 133 E HN 1.431 nan 8.360 nan 0.000 0.473 134 G N 2.093 110.904 108.800 0.019 0.000 2.179 134 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.257 134 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.257 134 G C 0.410 175.349 174.900 0.066 0.000 1.010 134 G CA 0.978 46.102 45.100 0.041 0.000 0.736 134 G HN 0.742 nan 8.290 nan 0.000 0.513 135 K N 0.000 120.467 120.400 0.111 0.000 2.780 135 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 135 K CA 0.000 56.385 56.287 0.163 0.000 0.838 135 K CB 0.000 32.652 32.500 0.253 0.000 1.064 135 K HN 0.000 nan 8.250 nan 0.000 0.543