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 3ef4_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEHIVEMRNK DDAGNTMVFQ PGFVKVEAGD TVKFVPTDKS HNAESVREVW DATA SEQUENCE PEGVAPVKGG FSKEVVFNAE KEGLYVLKCA PHYGMGMVVL VQVGKPVNLD DATA SEQUENCE QIKEYKATGL AKKRLDGEIA KVVQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.562 177.584 -0.037 0.000 1.274 1 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 1 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 2 E N 1.862 121.996 120.200 -0.109 0.000 2.266 2 E HA 0.532 4.878 4.350 -0.006 0.000 0.277 2 E C -0.889 175.572 176.600 -0.233 0.000 1.018 2 E CA -0.477 55.870 56.400 -0.089 0.000 0.840 2 E CB 0.650 30.298 29.700 -0.086 0.000 1.082 2 E HN 0.727 nan 8.360 nan 0.000 0.395 3 H N 3.732 122.735 119.070 -0.112 0.000 2.572 3 H HA 0.359 4.913 4.556 -0.004 0.000 0.359 3 H C -0.456 174.772 175.328 -0.167 0.000 1.134 3 H CA -0.886 55.087 56.048 -0.126 0.000 1.187 3 H CB 1.369 31.049 29.762 -0.137 0.000 1.597 3 H HN 0.387 nan 8.280 nan 0.000 0.524 4 I N 3.130 123.669 120.570 -0.052 0.000 2.404 4 I HA 0.204 4.371 4.170 -0.006 0.000 0.293 4 I C 0.033 176.082 176.117 -0.115 0.000 0.992 4 I CA -0.743 60.495 61.300 -0.104 0.000 1.149 4 I CB 1.823 39.785 38.000 -0.063 0.000 1.315 4 I HN 0.216 nan 8.210 nan 0.000 0.446 5 V N 6.013 125.810 119.914 -0.196 0.000 2.407 5 V HA 0.309 4.426 4.120 -0.006 0.000 0.291 5 V C 0.114 176.258 176.094 0.083 0.000 1.018 5 V CA -0.820 61.435 62.300 -0.074 0.000 0.842 5 V CB 1.813 33.516 31.823 -0.199 0.000 0.996 5 V HN 0.658 nan 8.190 nan 0.000 0.426 6 E N 4.733 125.000 120.200 0.111 0.000 2.283 6 E HA 0.433 4.779 4.350 -0.006 0.000 0.278 6 E C -0.670 176.004 176.600 0.123 0.000 1.027 6 E CA -0.414 56.048 56.400 0.103 0.000 0.843 6 E CB 1.413 31.140 29.700 0.045 0.000 1.062 6 E HN 0.574 nan 8.360 nan 0.000 0.401 7 M N 3.529 123.159 119.600 0.049 0.000 2.077 7 M HA 0.287 4.764 4.480 -0.006 0.000 0.348 7 M C -0.078 176.007 176.300 -0.359 0.000 1.252 7 M CA 0.284 55.450 55.300 -0.224 0.000 1.096 7 M CB 0.564 33.068 32.600 -0.161 0.000 1.568 7 M HN 0.156 nan 8.290 nan 0.000 0.456 8 R N 1.641 121.850 120.500 -0.484 0.000 2.686 8 R HA 0.376 4.712 4.340 -0.006 0.000 0.283 8 R C 0.136 176.288 176.300 -0.247 0.000 0.978 8 R CA -0.947 55.000 56.100 -0.255 0.000 0.897 8 R CB 1.426 31.655 30.300 -0.118 0.000 1.192 8 R HN 0.567 nan 8.270 nan 0.000 0.457 9 N N 1.062 119.757 118.700 -0.009 0.000 2.188 9 N HA -0.104 4.633 4.740 -0.006 0.000 0.184 9 N C 0.182 175.668 175.510 -0.040 0.000 1.018 9 N CA 1.344 54.411 53.050 0.028 0.000 0.858 9 N CB 0.112 38.635 38.487 0.059 0.000 0.989 9 N HN 0.598 nan 8.380 nan 0.000 0.426 10 K N 0.961 121.339 120.400 -0.036 0.000 2.546 10 K HA 0.417 4.733 4.320 -0.006 0.000 0.264 10 K C -1.207 175.379 176.600 -0.023 0.000 0.937 10 K CA -0.827 55.443 56.287 -0.029 0.000 0.833 10 K CB 1.230 33.721 32.500 -0.014 0.000 1.378 10 K HN 0.139 nan 8.250 nan 0.000 0.432 11 D N -0.773 119.619 120.400 -0.013 0.000 2.529 11 D HA 0.344 4.981 4.640 -0.006 0.000 0.273 11 D C -0.075 176.227 176.300 0.003 0.000 1.197 11 D CA -0.312 53.688 54.000 -0.001 0.000 1.070 11 D CB 0.702 41.508 40.800 0.010 0.000 1.134 11 D HN 0.384 nan 8.370 nan 0.000 0.590 12 D N -0.643 119.762 120.400 0.008 0.000 2.224 12 D HA -0.001 4.635 4.640 -0.006 0.000 0.205 12 D C 1.735 178.040 176.300 0.009 0.000 0.965 12 D CA 1.347 55.352 54.000 0.008 0.000 0.852 12 D CB -0.500 40.306 40.800 0.010 0.000 0.947 12 D HN 0.529 nan 8.370 nan 0.000 0.494 13 A N -0.074 122.753 122.820 0.011 0.000 2.248 13 A HA 0.308 4.625 4.320 -0.006 0.000 0.210 13 A C 1.891 179.480 177.584 0.009 0.000 1.174 13 A CA 1.401 53.445 52.037 0.012 0.000 0.750 13 A CB -0.370 18.639 19.000 0.016 0.000 0.780 13 A HN 0.295 nan 8.150 nan 0.000 0.478 14 G N -1.124 107.679 108.800 0.006 0.000 2.194 14 G HA2 -0.218 3.739 3.960 -0.006 0.000 0.236 14 G HA3 -0.218 3.739 3.960 -0.006 0.000 0.236 14 G C -0.075 174.825 174.900 0.000 0.000 0.987 14 G CA -0.034 45.067 45.100 0.003 0.000 0.635 14 G HN 0.508 nan 8.290 nan 0.000 0.520 15 N N 2.096 120.798 118.700 0.003 0.000 2.497 15 N HA 0.398 5.134 4.740 -0.006 0.000 0.271 15 N C 0.597 176.099 175.510 -0.013 0.000 1.142 15 N CA 1.035 54.085 53.050 0.001 0.000 0.965 15 N CB 1.209 39.704 38.487 0.013 0.000 1.077 15 N HN 0.617 nan 8.380 nan 0.000 0.462 16 T N -0.807 113.734 114.554 -0.021 0.000 2.928 16 T HA 0.362 4.708 4.350 -0.006 0.000 0.284 16 T C 0.570 175.228 174.700 -0.070 0.000 1.008 16 T CA -0.818 61.255 62.100 -0.046 0.000 1.057 16 T CB 0.762 69.603 68.868 -0.045 0.000 1.018 16 T HN 0.378 nan 8.240 nan 0.000 0.493 17 M N 0.614 120.139 119.600 -0.126 0.000 3.299 17 M HA -0.115 4.362 4.480 -0.006 0.000 0.169 17 M C -0.285 175.917 176.300 -0.163 0.000 1.347 17 M CA 0.102 55.286 55.300 -0.193 0.000 0.856 17 M CB -2.961 29.503 32.600 -0.226 0.000 1.266 17 M HN 1.061 nan 8.290 nan 0.000 0.639 18 V N -1.022 118.761 119.914 -0.219 0.000 2.823 18 V HA 0.856 4.972 4.120 -0.006 0.000 0.312 18 V C -0.223 175.727 176.094 -0.240 0.000 1.072 18 V CA -1.105 61.110 62.300 -0.141 0.000 0.937 18 V CB 2.519 34.325 31.823 -0.029 0.000 1.013 18 V HN 0.265 nan 8.190 nan 0.000 0.430 19 F N 2.313 122.280 119.950 0.028 0.000 2.410 19 F HA 0.640 5.163 4.527 -0.006 0.000 0.348 19 F C 0.496 176.330 175.800 0.057 0.000 1.106 19 F CA 0.104 58.139 58.000 0.058 0.000 1.163 19 F CB 1.470 40.550 39.000 0.134 0.000 1.129 19 F HN 0.708 nan 8.300 nan 0.000 0.516 20 Q N 6.140 126.071 119.800 0.218 0.000 2.339 20 Q HA 0.394 4.731 4.340 -0.006 0.000 0.268 20 Q C -2.672 173.396 176.000 0.113 0.000 1.027 20 Q CA -2.277 53.606 55.803 0.133 0.000 0.759 20 Q CB 1.899 30.680 28.738 0.071 0.000 1.244 20 Q HN 0.235 nan 8.270 nan 0.000 0.464 21 P HA 0.128 nan 4.420 nan 0.000 0.276 21 P C 0.146 177.548 177.300 0.169 0.000 1.252 21 P CA -0.092 63.082 63.100 0.123 0.000 0.802 21 P CB 1.094 32.855 31.700 0.103 0.000 1.035 22 G N -0.219 108.699 108.800 0.197 0.000 2.623 22 G HA2 0.026 3.982 3.960 -0.006 0.000 0.214 22 G HA3 0.026 3.982 3.960 -0.006 0.000 0.214 22 G C -0.222 174.825 174.900 0.245 0.000 1.138 22 G CA 0.296 45.536 45.100 0.234 0.000 0.794 22 G HN 0.495 nan 8.290 nan 0.000 0.535 23 F N 0.230 120.227 119.950 0.079 0.000 2.547 23 F HA 0.681 5.206 4.527 -0.004 0.000 0.316 23 F C -1.344 174.479 175.800 0.039 0.000 1.121 23 F CA -1.475 56.558 58.000 0.055 0.000 0.911 23 F CB 2.357 41.386 39.000 0.048 0.000 1.179 23 F HN -0.075 nan 8.300 nan 0.000 0.443 24 V N 6.177 125.532 119.914 -0.931 0.000 2.733 24 V HA 0.527 4.644 4.120 -0.006 0.000 0.306 24 V C -1.626 173.915 176.094 -0.922 0.000 1.084 24 V CA -0.645 61.227 62.300 -0.712 0.000 0.905 24 V CB 1.901 33.525 31.823 -0.332 0.000 1.010 24 V HN 0.833 nan 8.190 nan 0.000 0.424 25 K N 5.599 125.621 120.400 -0.630 0.000 2.211 25 K HA 0.764 5.080 4.320 -0.006 0.000 0.275 25 K C -0.758 175.636 176.600 -0.343 0.000 1.024 25 K CA -0.072 56.008 56.287 -0.346 0.000 0.887 25 K CB 1.473 33.959 32.500 -0.023 0.000 1.084 25 K HN 0.960 nan 8.250 nan 0.000 0.463 26 V N -0.285 119.445 119.914 -0.307 0.000 3.167 26 V HA 0.702 4.818 4.120 -0.006 0.000 0.310 26 V C -1.059 174.960 176.094 -0.125 0.000 1.207 26 V CA -0.829 61.274 62.300 -0.328 0.000 1.059 26 V CB 2.057 33.606 31.823 -0.456 0.000 1.079 26 V HN 0.712 nan 8.190 nan 0.000 0.446 27 E N 0.703 120.856 120.200 -0.079 0.000 2.263 27 E HA 0.724 5.071 4.350 -0.006 0.000 0.264 27 E C -0.059 176.502 176.600 -0.065 0.000 0.923 27 E CA -0.523 55.852 56.400 -0.043 0.000 0.802 27 E CB 2.023 31.716 29.700 -0.012 0.000 1.228 27 E HN 1.239 nan 8.360 nan 0.000 0.417 28 A N 0.075 122.864 122.820 -0.053 0.000 2.540 28 A HA 0.389 4.706 4.320 -0.006 0.000 0.239 28 A C 1.204 178.743 177.584 -0.076 0.000 1.061 28 A CA 1.199 53.191 52.037 -0.074 0.000 0.758 28 A CB -0.515 18.458 19.000 -0.045 0.000 0.991 28 A HN 0.837 nan 8.150 nan 0.000 0.502 29 G N 1.820 110.556 108.800 -0.107 0.000 2.195 29 G HA2 -0.192 3.765 3.960 -0.006 0.000 0.246 29 G HA3 -0.192 3.765 3.960 -0.006 0.000 0.246 29 G C -0.021 174.822 174.900 -0.094 0.000 0.984 29 G CA 0.383 45.428 45.100 -0.092 0.000 0.633 29 G HN 0.840 nan 8.290 nan 0.000 0.525 30 D N 1.264 121.603 120.400 -0.102 0.000 2.344 30 D HA 0.549 5.186 4.640 -0.006 0.000 0.244 30 D C 1.006 177.227 176.300 -0.132 0.000 1.134 30 D CA 1.029 54.989 54.000 -0.067 0.000 0.930 30 D CB 1.128 41.923 40.800 -0.007 0.000 1.175 30 D HN 0.457 nan 8.370 nan 0.000 0.437 31 T N -2.537 111.973 114.554 -0.073 0.000 2.888 31 T HA 0.620 4.967 4.350 -0.006 0.000 0.284 31 T C -0.330 174.338 174.700 -0.052 0.000 1.017 31 T CA -0.885 61.154 62.100 -0.101 0.000 1.022 31 T CB 1.209 70.037 68.868 -0.067 0.000 1.013 31 T HN 0.020 nan 8.240 nan 0.000 0.465 32 V N 2.993 122.867 119.914 -0.067 0.000 2.378 32 V HA 0.429 4.545 4.120 -0.006 0.000 0.288 32 V C -0.098 175.873 176.094 -0.206 0.000 1.016 32 V CA -0.891 61.333 62.300 -0.127 0.000 0.840 32 V CB 1.282 33.041 31.823 -0.107 0.000 0.994 32 V HN 0.852 nan 8.190 nan 0.000 0.431 33 K N 4.899 125.147 120.400 -0.253 0.000 2.240 33 K HA 0.565 4.882 4.320 -0.006 0.000 0.271 33 K C -1.229 175.182 176.600 -0.314 0.000 1.018 33 K CA -0.327 55.865 56.287 -0.159 0.000 0.874 33 K CB 1.471 33.935 32.500 -0.060 0.000 1.098 33 K HN 0.447 nan 8.250 nan 0.000 0.458 34 F N 2.783 122.775 119.950 0.068 0.000 2.404 34 F HA 0.168 4.692 4.527 -0.005 0.000 0.358 34 F C 0.524 176.378 175.800 0.089 0.000 1.120 34 F CA -0.979 57.078 58.000 0.095 0.000 1.144 34 F CB 1.017 40.081 39.000 0.107 0.000 1.133 34 F HN 0.159 nan 8.300 nan 0.000 0.495 35 V N 2.147 122.172 119.914 0.185 0.000 2.513 35 V HA 0.611 4.728 4.120 -0.006 0.000 0.299 35 V C -2.528 173.633 176.094 0.112 0.000 1.035 35 V CA -2.678 59.691 62.300 0.116 0.000 0.889 35 V CB 1.768 33.625 31.823 0.056 0.000 0.988 35 V HN 0.516 nan 8.190 nan 0.000 0.440 36 P HA 0.190 nan 4.420 nan 0.000 0.225 36 P C 0.826 178.155 177.300 0.049 0.000 1.813 36 P CA -0.060 63.080 63.100 0.067 0.000 1.013 36 P CB 0.278 31.997 31.700 0.031 0.000 1.961 37 T N -0.909 113.672 114.554 0.044 0.000 2.665 37 T HA -0.093 4.254 4.350 -0.006 0.000 0.268 37 T C 0.743 175.464 174.700 0.035 0.000 1.035 37 T CA 1.443 63.560 62.100 0.029 0.000 1.151 37 T CB -0.297 68.581 68.868 0.017 0.000 0.862 37 T HN 0.350 nan 8.240 nan 0.000 0.438 38 D N 0.902 121.340 120.400 0.062 0.000 2.181 38 D HA 0.389 5.025 4.640 -0.006 0.000 0.248 38 D C -0.070 176.306 176.300 0.128 0.000 1.020 38 D CA -0.441 53.619 54.000 0.100 0.000 0.891 38 D CB 1.370 42.261 40.800 0.151 0.000 1.187 38 D HN 0.204 nan 8.370 nan 0.000 0.443 39 K N -0.106 120.306 120.400 0.021 0.000 2.120 39 K HA 0.304 4.620 4.320 -0.006 0.000 0.245 39 K C 0.275 176.725 176.600 -0.250 0.000 1.024 39 K CA -0.387 55.842 56.287 -0.098 0.000 0.906 39 K CB 0.535 32.969 32.500 -0.109 0.000 1.051 39 K HN 0.324 nan 8.250 nan 0.000 0.491 40 S N 0.266 115.661 115.700 -0.510 0.000 3.672 40 S HA -0.100 4.366 4.470 -0.006 0.000 0.294 40 S C -0.655 173.534 174.600 -0.685 0.000 1.200 40 S CA 0.489 58.258 58.200 -0.718 0.000 0.837 40 S CB -1.640 61.437 63.200 -0.206 0.000 0.972 40 S HN 0.575 nan 8.310 nan 0.000 0.583 41 H N 1.062 119.938 119.070 -0.322 0.000 2.855 41 H HA 0.755 5.307 4.556 -0.006 0.000 0.363 41 H C 0.308 175.589 175.328 -0.078 0.000 1.185 41 H CA -0.592 55.411 56.048 -0.075 0.000 1.174 41 H CB 1.460 31.201 29.762 -0.035 0.000 1.857 41 H HN 0.491 nan 8.280 nan 0.000 0.565 42 N N -0.164 118.660 118.700 0.208 0.000 2.902 42 N HA 0.581 5.317 4.740 -0.006 0.000 0.268 42 N C -1.646 173.995 175.510 0.219 0.000 1.450 42 N CA -0.777 52.376 53.050 0.171 0.000 0.819 42 N CB 1.927 40.510 38.487 0.159 0.000 1.540 42 N HN 0.620 nan 8.380 nan 0.000 0.545 43 A N -0.273 122.602 122.820 0.092 0.000 2.381 43 A HA 0.663 4.979 4.320 -0.006 0.000 0.299 43 A C -1.044 176.391 177.584 -0.247 0.000 1.049 43 A CA -0.539 51.437 52.037 -0.102 0.000 0.715 43 A CB 0.837 19.525 19.000 -0.519 0.000 1.222 43 A HN 0.854 nan 8.150 nan 0.000 0.428 44 E N 1.236 121.261 120.200 -0.291 0.000 2.390 44 E HA 0.578 4.924 4.350 -0.006 0.000 0.277 44 E C -0.960 175.378 176.600 -0.438 0.000 0.939 44 E CA -0.841 55.355 56.400 -0.338 0.000 0.769 44 E CB 1.297 30.859 29.700 -0.230 0.000 1.251 44 E HN 0.330 nan 8.360 nan 0.000 0.450 45 S N 0.744 116.074 115.700 -0.616 0.000 2.558 45 S HA 0.047 4.514 4.470 -0.006 0.000 0.288 45 S C 0.199 174.555 174.600 -0.407 0.000 1.318 45 S CA -0.506 57.255 58.200 -0.732 0.000 1.056 45 S CB 0.608 62.953 63.200 -1.424 0.000 0.853 45 S HN 0.379 nan 8.310 nan 0.000 0.505 46 V N 5.658 125.427 119.914 -0.242 0.000 2.352 46 V HA 0.106 4.223 4.120 -0.006 0.000 0.253 46 V C 1.576 177.595 176.094 -0.126 0.000 1.083 46 V CA 0.025 62.194 62.300 -0.218 0.000 0.993 46 V CB -0.174 31.499 31.823 -0.251 0.000 1.111 46 V HN 0.788 nan 8.190 nan 0.000 0.490 47 R N 2.389 122.808 120.500 -0.134 0.000 2.189 47 R HA -0.125 4.211 4.340 -0.006 0.000 0.223 47 R C 1.459 177.758 176.300 -0.002 0.000 1.092 47 R CA 0.968 57.028 56.100 -0.068 0.000 0.989 47 R CB 0.215 30.455 30.300 -0.101 0.000 0.876 47 R HN 0.657 nan 8.270 nan 0.000 0.457 48 E N -0.163 120.020 120.200 -0.028 0.000 2.418 48 E HA -0.077 4.270 4.350 -0.006 0.000 0.197 48 E C 1.406 177.969 176.600 -0.061 0.000 1.026 48 E CA 0.532 56.937 56.400 0.007 0.000 0.862 48 E CB 0.239 30.007 29.700 0.113 0.000 0.799 48 E HN 0.018 nan 8.360 nan 0.000 0.518 49 V N -0.548 119.262 119.914 -0.173 0.000 3.398 49 V HA 0.122 4.239 4.120 -0.006 0.000 0.298 49 V C -0.508 175.536 176.094 -0.084 0.000 1.496 49 V CA -0.435 61.738 62.300 -0.211 0.000 1.044 49 V CB 0.160 31.654 31.823 -0.548 0.000 0.880 49 V HN 0.344 nan 8.190 nan 0.000 0.443 50 W N 2.954 124.131 121.300 -0.206 0.000 2.193 50 W HA 0.241 4.897 4.660 -0.007 0.000 0.338 50 W C -2.382 174.046 176.519 -0.151 0.000 1.310 50 W CA -1.206 56.037 57.345 -0.169 0.000 1.243 50 W CB 0.767 30.163 29.460 -0.107 0.000 1.165 50 W HN 0.191 nan 8.180 nan 0.000 0.566 51 P HA -0.094 nan 4.420 nan 0.000 0.266 51 P C -0.206 177.030 177.300 -0.108 0.000 1.195 51 P CA 0.482 63.346 63.100 -0.394 0.000 0.768 51 P CB 0.404 31.716 31.700 -0.646 0.000 0.838 52 E N 1.978 122.144 120.200 -0.058 0.000 2.480 52 E HA 0.046 4.393 4.350 -0.006 0.000 0.258 52 E C 1.379 178.007 176.600 0.047 0.000 0.984 52 E CA 1.459 57.869 56.400 0.016 0.000 0.930 52 E CB -0.113 29.586 29.700 -0.002 0.000 0.936 52 E HN 0.779 nan 8.360 nan 0.000 0.466 53 G N 2.999 111.855 108.800 0.094 0.000 2.205 53 G HA2 -0.285 3.672 3.960 -0.006 0.000 0.261 53 G HA3 -0.285 3.672 3.960 -0.006 0.000 0.261 53 G C 0.290 175.276 174.900 0.143 0.000 0.980 53 G CA 0.321 45.479 45.100 0.097 0.000 0.632 53 G HN 0.479 nan 8.290 nan 0.000 0.533 54 V N 1.852 121.891 119.914 0.207 0.000 2.498 54 V HA 0.659 4.775 4.120 -0.006 0.000 0.279 54 V C 1.199 177.575 176.094 0.470 0.000 1.048 54 V CA -0.342 62.140 62.300 0.305 0.000 0.967 54 V CB 1.183 33.189 31.823 0.304 0.000 0.988 54 V HN 1.230 nan 8.190 nan 0.000 0.473 55 A N 8.741 131.769 122.820 0.346 0.000 2.584 55 A HA 0.337 4.654 4.320 -0.006 0.000 0.239 55 A C -1.792 175.984 177.584 0.319 0.000 1.043 55 A CA -0.397 51.798 52.037 0.263 0.000 0.756 55 A CB -0.499 18.607 19.000 0.178 0.000 0.963 55 A HN 0.686 nan 8.150 nan 0.000 0.511 56 P HA 0.397 nan 4.420 nan 0.000 0.276 56 P C -0.727 176.384 177.300 -0.315 0.000 1.261 56 P CA -0.390 62.428 63.100 -0.469 0.000 0.800 56 P CB 0.790 32.183 31.700 -0.511 0.000 1.066 57 V N 1.213 120.796 119.914 -0.551 0.000 2.459 57 V HA 0.434 4.551 4.120 -0.006 0.000 0.295 57 V C 0.257 176.161 176.094 -0.317 0.000 1.029 57 V CA -0.241 61.875 62.300 -0.307 0.000 0.874 57 V CB 1.156 32.817 31.823 -0.270 0.000 0.985 57 V HN 0.545 nan 8.190 nan 0.000 0.438 58 K N 3.266 123.558 120.400 -0.179 0.000 2.705 58 K HA 0.556 4.873 4.320 -0.006 0.000 0.238 58 K C -0.006 176.550 176.600 -0.074 0.000 0.996 58 K CA -0.308 55.889 56.287 -0.149 0.000 1.007 58 K CB 1.147 33.568 32.500 -0.131 0.000 1.206 58 K HN 0.888 nan 8.250 nan 0.000 0.488 59 G N 1.468 110.231 108.800 -0.062 0.000 2.476 59 G HA2 0.443 4.399 3.960 -0.006 0.000 0.269 59 G HA3 0.443 4.399 3.960 -0.006 0.000 0.269 59 G C 0.089 175.008 174.900 0.033 0.000 1.195 59 G CA -0.531 44.569 45.100 0.001 0.000 0.843 59 G HN 0.587 nan 8.290 nan 0.000 0.545 60 G N -0.626 108.204 108.800 0.051 0.000 2.569 60 G HA2 0.396 4.352 3.960 -0.006 0.000 0.249 60 G HA3 0.396 4.352 3.960 -0.006 0.000 0.249 60 G C -0.366 174.612 174.900 0.130 0.000 1.216 60 G CA -0.682 44.468 45.100 0.085 0.000 0.845 60 G HN 0.553 nan 8.290 nan 0.000 0.568 61 F N 0.991 120.941 119.950 -0.000 0.000 2.543 61 F HA 0.276 4.800 4.527 -0.005 0.000 0.375 61 F C 1.332 177.142 175.800 0.017 0.000 1.075 61 F CA 0.929 58.930 58.000 0.001 0.000 1.225 61 F CB 0.619 39.606 39.000 -0.022 0.000 1.099 61 F HN 0.575 nan 8.300 nan 0.000 0.561 62 S N 2.319 117.716 115.700 -0.504 0.000 3.382 62 S HA -0.200 4.267 4.470 -0.006 0.000 0.293 62 S C -0.315 174.218 174.600 -0.113 0.000 1.262 62 S CA 0.694 58.674 58.200 -0.366 0.000 0.969 62 S CB -1.218 61.730 63.200 -0.420 0.000 1.136 62 S HN 0.623 nan 8.310 nan 0.000 0.635 63 K N 1.316 121.696 120.400 -0.033 0.000 2.267 63 K HA 0.372 4.689 4.320 -0.006 0.000 0.246 63 K C 0.239 176.875 176.600 0.059 0.000 0.954 63 K CA -0.728 55.571 56.287 0.020 0.000 0.824 63 K CB 0.977 33.499 32.500 0.036 0.000 1.167 63 K HN 0.254 nan 8.250 nan 0.000 0.431 64 E N 1.696 121.936 120.200 0.067 0.000 2.415 64 E HA 0.093 4.439 4.350 -0.006 0.000 0.262 64 E C -1.199 175.470 176.600 0.114 0.000 1.038 64 E CA 0.094 56.554 56.400 0.101 0.000 0.921 64 E CB 1.039 30.783 29.700 0.073 0.000 0.950 64 E HN 0.267 nan 8.360 nan 0.000 0.438 65 V N 4.075 124.093 119.914 0.174 0.000 3.087 65 V HA 0.374 4.491 4.120 -0.006 0.000 0.306 65 V C -1.171 175.089 176.094 0.276 0.000 1.187 65 V CA -0.708 61.696 62.300 0.173 0.000 0.999 65 V CB 2.405 34.301 31.823 0.123 0.000 1.049 65 V HN 0.470 nan 8.190 nan 0.000 0.431 66 V N 5.045 125.090 119.914 0.219 0.000 2.667 66 V HA 0.534 4.650 4.120 -0.006 0.000 0.308 66 V C -0.579 175.707 176.094 0.320 0.000 1.048 66 V CA -0.557 61.885 62.300 0.237 0.000 0.928 66 V CB 1.702 33.588 31.823 0.105 0.000 1.004 66 V HN 0.763 nan 8.190 nan 0.000 0.444 67 F N 3.325 123.400 119.950 0.209 0.000 2.411 67 F HA 0.501 5.026 4.527 -0.004 0.000 0.352 67 F C 0.331 176.152 175.800 0.036 0.000 1.123 67 F CA -0.473 57.621 58.000 0.156 0.000 1.044 67 F CB 0.841 39.995 39.000 0.258 0.000 1.135 67 F HN 0.566 nan 8.300 nan 0.000 0.461 68 N N 5.459 123.903 118.700 -0.427 0.000 2.521 68 N HA 0.377 5.113 4.740 -0.006 0.000 0.236 68 N C -0.619 174.304 175.510 -0.979 0.000 1.067 68 N CA -0.495 52.247 53.050 -0.513 0.000 0.939 68 N CB 1.257 39.609 38.487 -0.224 0.000 1.201 68 N HN 0.657 nan 8.380 nan 0.000 0.511 69 A N 2.095 124.273 122.820 -1.071 0.000 2.491 69 A HA 0.111 4.427 4.320 -0.006 0.000 0.261 69 A C 0.659 177.965 177.584 -0.462 0.000 1.101 69 A CA 0.229 51.674 52.037 -0.987 0.000 0.772 69 A CB 0.369 19.016 19.000 -0.588 0.000 1.043 69 A HN 0.663 nan 8.150 nan 0.000 0.501 70 E N 1.688 121.696 120.200 -0.320 0.000 3.701 70 E HA 0.100 4.446 4.350 -0.006 0.000 0.206 70 E C 0.153 176.728 176.600 -0.041 0.000 1.229 70 E CA 0.177 56.493 56.400 -0.140 0.000 1.573 70 E CB -0.197 29.441 29.700 -0.104 0.000 1.449 70 E HN 0.705 nan 8.360 nan 0.000 0.618 71 K N 3.039 123.459 120.400 0.033 0.000 2.205 71 K HA 0.081 4.397 4.320 -0.006 0.000 0.279 71 K C 0.120 176.810 176.600 0.150 0.000 1.027 71 K CA -0.146 56.194 56.287 0.090 0.000 0.932 71 K CB 0.778 33.346 32.500 0.114 0.000 1.032 71 K HN 0.034 nan 8.250 nan 0.000 0.466 72 E N 2.613 122.863 120.200 0.083 0.000 2.415 72 E HA 0.339 4.685 4.350 -0.006 0.000 0.262 72 E C 0.234 176.871 176.600 0.062 0.000 1.038 72 E CA -0.326 56.123 56.400 0.081 0.000 0.921 72 E CB 0.700 30.419 29.700 0.031 0.000 0.950 72 E HN 0.792 nan 8.360 nan 0.000 0.438 73 G N 1.268 110.103 108.800 0.058 0.000 2.325 73 G HA2 0.109 4.065 3.960 -0.006 0.000 0.285 73 G HA3 0.109 4.065 3.960 -0.006 0.000 0.285 73 G C -1.395 173.434 174.900 -0.119 0.000 1.303 73 G CA -0.810 44.228 45.100 -0.102 0.000 0.970 73 G HN 0.489 nan 8.290 nan 0.000 0.490 74 L N 0.069 121.099 121.223 -0.323 0.000 2.307 74 L HA 0.672 5.009 4.340 -0.006 0.000 0.284 74 L C -1.089 175.441 176.870 -0.565 0.000 1.023 74 L CA -0.814 53.885 54.840 -0.236 0.000 0.810 74 L CB 1.687 43.683 42.059 -0.104 0.000 1.231 74 L HN 0.542 nan 8.230 nan 0.000 0.423 75 Y N 2.154 122.282 120.300 -0.287 0.000 2.326 75 Y HA 0.451 4.999 4.550 -0.004 0.000 0.329 75 Y C -0.223 175.550 175.900 -0.213 0.000 0.973 75 Y CA -0.854 56.949 58.100 -0.495 0.000 1.162 75 Y CB 1.997 39.934 38.460 -0.871 0.000 1.147 75 Y HN 0.143 nan 8.280 nan 0.000 0.456 76 V N 5.781 125.710 119.914 0.026 0.000 2.394 76 V HA 0.456 4.572 4.120 -0.006 0.000 0.282 76 V C -0.371 175.760 176.094 0.061 0.000 1.031 76 V CA -0.620 61.704 62.300 0.039 0.000 0.881 76 V CB 1.051 32.862 31.823 -0.021 0.000 0.982 76 V HN 0.510 nan 8.190 nan 0.000 0.451 77 L N 5.310 126.478 121.223 -0.092 0.000 2.341 77 L HA 0.718 5.055 4.340 -0.006 0.000 0.267 77 L C -0.083 176.645 176.870 -0.237 0.000 1.009 77 L CA -0.410 54.269 54.840 -0.268 0.000 0.819 77 L CB 1.941 43.682 42.059 -0.530 0.000 1.323 77 L HN 0.753 nan 8.230 nan 0.000 0.425 78 K N -0.033 120.226 120.400 -0.236 0.000 2.400 78 K HA 0.731 5.048 4.320 -0.006 0.000 0.246 78 K C -1.237 175.463 176.600 0.166 0.000 0.995 78 K CA -0.764 55.483 56.287 -0.067 0.000 0.840 78 K CB 1.854 33.974 32.500 -0.633 0.000 1.293 78 K HN 0.528 nan 8.250 nan 0.000 0.445 79 C N 1.795 121.296 119.300 0.335 0.000 2.285 79 C HA 0.585 5.042 4.460 -0.006 0.000 0.335 79 C C 1.662 176.735 174.990 0.138 0.000 1.267 79 C CA -0.059 59.101 59.018 0.237 0.000 1.762 79 C CB -0.528 27.319 27.740 0.178 0.000 2.365 79 C HN 0.939 nan 8.230 nan 0.000 0.527 80 A N 7.571 130.432 122.820 0.068 0.000 1.865 80 A HA -0.015 4.301 4.320 -0.006 0.000 0.217 80 A C 0.182 177.773 177.584 0.012 0.000 1.191 80 A CA 2.005 54.057 52.037 0.025 0.000 0.623 80 A CB -1.560 17.435 19.000 -0.009 0.000 0.826 80 A HN 0.850 nan 8.150 nan 0.000 0.444 81 P HA -0.094 nan 4.420 nan 0.000 0.225 81 P C 0.151 177.337 177.300 -0.190 0.000 1.156 81 P CA 1.324 64.296 63.100 -0.215 0.000 0.787 81 P CB -0.302 31.155 31.700 -0.404 0.000 0.802 82 H N -3.504 115.660 119.070 0.156 0.000 2.672 82 H HA 0.123 4.675 4.556 -0.006 0.000 0.277 82 H C 1.418 176.869 175.328 0.204 0.000 1.074 82 H CA -0.439 55.700 56.048 0.150 0.000 1.173 82 H CB -0.043 29.804 29.762 0.142 0.000 1.558 82 H HN -0.072 nan 8.280 nan 0.000 0.539 83 Y N 1.669 122.063 120.300 0.158 0.000 2.165 83 Y HA -0.154 4.393 4.550 -0.005 0.000 0.286 83 Y C 2.380 178.354 175.900 0.124 0.000 1.155 83 Y CA 1.794 59.982 58.100 0.146 0.000 1.164 83 Y CB -0.632 37.901 38.460 0.121 0.000 0.978 83 Y HN 0.243 nan 8.280 nan 0.000 0.513 84 G N -0.667 108.190 108.800 0.095 0.000 2.498 84 G HA2 -0.215 3.741 3.960 -0.006 0.000 0.219 84 G HA3 -0.215 3.741 3.960 -0.006 0.000 0.219 84 G C 1.239 176.145 174.900 0.011 0.000 1.119 84 G CA 0.855 45.940 45.100 -0.024 0.000 0.766 84 G HN 0.426 nan 8.290 nan 0.000 0.552 85 M N 0.180 119.831 119.600 0.085 0.000 2.494 85 M HA 0.346 4.822 4.480 -0.006 0.000 0.232 85 M C 1.636 177.975 176.300 0.064 0.000 1.137 85 M CA 0.822 56.166 55.300 0.073 0.000 1.012 85 M CB 0.774 33.436 32.600 0.104 0.000 1.567 85 M HN 0.225 nan 8.290 nan 0.000 0.486 86 G N 0.709 109.553 108.800 0.074 0.000 2.163 86 G HA2 -0.250 3.706 3.960 -0.006 0.000 0.213 86 G HA3 -0.250 3.706 3.960 -0.006 0.000 0.213 86 G C 0.181 175.188 174.900 0.178 0.000 0.991 86 G CA -0.243 44.912 45.100 0.092 0.000 0.653 86 G HN 0.449 nan 8.290 nan 0.000 0.518 87 M N 1.701 121.444 119.600 0.238 0.000 2.497 87 M HA 0.632 5.108 4.480 -0.006 0.000 0.336 87 M C -0.288 176.319 176.300 0.512 0.000 1.378 87 M CA -0.324 55.113 55.300 0.228 0.000 1.375 87 M CB 0.629 33.277 32.600 0.079 0.000 1.337 87 M HN 0.223 nan 8.290 nan 0.000 0.461 88 V N 4.786 125.041 119.914 0.568 0.000 2.925 88 V HA 0.821 4.937 4.120 -0.006 0.000 0.311 88 V C -1.874 174.469 176.094 0.416 0.000 1.104 88 V CA -0.541 62.071 62.300 0.521 0.000 0.954 88 V CB 2.588 34.705 31.823 0.489 0.000 1.022 88 V HN 0.462 nan 8.190 nan 0.000 0.427 89 V N 6.597 126.591 119.914 0.133 0.000 2.971 89 V HA 0.759 4.876 4.120 -0.006 0.000 0.309 89 V C -1.799 174.314 176.094 0.032 0.000 1.130 89 V CA -0.652 61.665 62.300 0.028 0.000 0.964 89 V CB 2.087 33.736 31.823 -0.289 0.000 1.029 89 V HN 0.977 nan 8.190 nan 0.000 0.427 90 L N 6.178 127.457 121.223 0.094 0.000 2.349 90 L HA 0.765 5.102 4.340 -0.006 0.000 0.278 90 L C -1.007 175.855 176.870 -0.014 0.000 0.996 90 L CA -0.090 54.815 54.840 0.108 0.000 0.825 90 L CB 1.840 44.054 42.059 0.260 0.000 1.243 90 L HN 0.501 nan 8.230 nan 0.000 0.412 91 V N 4.975 124.872 119.914 -0.027 0.000 2.417 91 V HA 0.459 4.575 4.120 -0.006 0.000 0.291 91 V C -0.214 175.878 176.094 -0.003 0.000 1.024 91 V CA -0.550 61.692 62.300 -0.096 0.000 0.861 91 V CB 1.460 33.288 31.823 0.008 0.000 0.985 91 V HN 0.815 nan 8.190 nan 0.000 0.436 92 Q N 3.742 123.468 119.800 -0.124 0.000 2.314 92 Q HA 0.559 4.896 4.340 -0.006 0.000 0.259 92 Q C -1.426 174.588 176.000 0.024 0.000 0.951 92 Q CA -0.478 55.345 55.803 0.033 0.000 0.909 92 Q CB 1.829 30.631 28.738 0.108 0.000 1.236 92 Q HN 0.620 nan 8.270 nan 0.000 0.444 93 V N 5.329 125.317 119.914 0.124 0.000 2.318 93 V HA 0.501 4.618 4.120 -0.006 0.000 0.271 93 V C 0.948 177.079 176.094 0.061 0.000 1.030 93 V CA 0.414 62.762 62.300 0.080 0.000 0.844 93 V CB 0.023 31.932 31.823 0.142 0.000 1.015 93 V HN 1.109 nan 8.190 nan 0.000 0.460 94 G N 5.239 114.055 108.800 0.025 0.000 2.574 94 G HA2 -0.316 3.640 3.960 -0.006 0.000 0.286 94 G HA3 -0.316 3.640 3.960 -0.006 0.000 0.286 94 G C 0.126 175.048 174.900 0.038 0.000 1.212 94 G CA 0.513 45.630 45.100 0.027 0.000 0.979 94 G HN 0.988 nan 8.290 nan 0.000 0.557 95 K N 3.349 123.766 120.400 0.028 0.000 2.412 95 K HA 0.421 4.737 4.320 -0.006 0.000 0.281 95 K C -1.801 174.811 176.600 0.020 0.000 1.027 95 K CA -1.028 55.273 56.287 0.023 0.000 0.989 95 K CB 0.965 33.473 32.500 0.013 0.000 0.935 95 K HN 0.291 nan 8.250 nan 0.000 0.475 96 P HA -0.005 nan 4.420 nan 0.000 0.225 96 P C 0.666 177.956 177.300 -0.017 0.000 1.813 96 P CA -0.251 62.855 63.100 0.011 0.000 1.013 96 P CB -0.175 31.543 31.700 0.031 0.000 1.961 97 V N -0.402 119.492 119.914 -0.032 0.000 2.626 97 V HA -0.131 3.986 4.120 -0.006 0.000 0.252 97 V C 1.323 177.387 176.094 -0.050 0.000 1.067 97 V CA 1.719 63.998 62.300 -0.036 0.000 1.081 97 V CB -1.376 30.424 31.823 -0.037 0.000 0.686 97 V HN 0.290 nan 8.190 nan 0.000 0.468 98 N N 0.264 118.916 118.700 -0.079 0.000 2.321 98 N HA 0.097 4.834 4.740 -0.006 0.000 0.242 98 N C 1.099 176.570 175.510 -0.064 0.000 1.141 98 N CA 0.107 53.105 53.050 -0.087 0.000 0.864 98 N CB 0.513 38.912 38.487 -0.146 0.000 1.100 98 N HN 0.448 nan 8.380 nan 0.000 0.510 99 L N 1.112 122.312 121.223 -0.038 0.000 2.043 99 L HA -0.163 4.174 4.340 -0.006 0.000 0.212 99 L C 1.172 178.038 176.870 -0.007 0.000 1.075 99 L CA 1.981 56.811 54.840 -0.016 0.000 0.752 99 L CB -0.562 41.493 42.059 -0.007 0.000 0.891 99 L HN 0.026 nan 8.230 nan 0.000 0.432 100 D N -0.952 119.443 120.400 -0.008 0.000 2.123 100 D HA -0.208 4.428 4.640 -0.006 0.000 0.196 100 D C 2.195 178.501 176.300 0.010 0.000 0.992 100 D CA 1.314 55.315 54.000 0.001 0.000 0.833 100 D CB -0.109 40.690 40.800 -0.002 0.000 0.954 100 D HN 0.420 nan 8.370 nan 0.000 0.455 101 Q N 0.056 119.855 119.800 -0.002 0.000 2.119 101 Q HA -0.036 4.300 4.340 -0.006 0.000 0.201 101 Q C 2.229 178.250 176.000 0.035 0.000 0.972 101 Q CA 0.513 56.322 55.803 0.010 0.000 0.847 101 Q CB -0.125 28.601 28.738 -0.021 0.000 0.903 101 Q HN 0.299 nan 8.270 nan 0.000 0.433 102 I N 0.677 121.255 120.570 0.014 0.000 2.286 102 I HA -0.238 3.928 4.170 -0.006 0.000 0.248 102 I C 1.693 177.876 176.117 0.109 0.000 1.115 102 I CA 1.488 62.818 61.300 0.050 0.000 1.392 102 I CB -0.826 37.183 38.000 0.015 0.000 1.065 102 I HN 0.263 nan 8.210 nan 0.000 0.418 103 K N 0.597 121.038 120.400 0.068 0.000 2.211 103 K HA -0.141 4.175 4.320 -0.006 0.000 0.203 103 K C 1.856 178.498 176.600 0.070 0.000 1.050 103 K CA 0.927 57.252 56.287 0.063 0.000 0.945 103 K CB -0.051 32.469 32.500 0.033 0.000 0.732 103 K HN 0.386 nan 8.250 nan 0.000 0.451 104 E N -0.054 120.192 120.200 0.077 0.000 2.285 104 E HA -0.103 4.243 4.350 -0.006 0.000 0.194 104 E C -0.057 176.607 176.600 0.106 0.000 0.997 104 E CA 0.067 56.508 56.400 0.070 0.000 0.845 104 E CB 0.085 29.820 29.700 0.059 0.000 0.782 104 E HN 0.244 nan 8.360 nan 0.000 0.491 105 Y N 1.590 121.902 120.300 0.020 0.000 2.544 105 Y HA 0.107 4.654 4.550 -0.005 0.000 0.330 105 Y C 0.123 176.045 175.900 0.036 0.000 1.136 105 Y CA -0.150 57.971 58.100 0.034 0.000 1.417 105 Y CB 0.336 38.824 38.460 0.048 0.000 1.229 105 Y HN -0.241 nan 8.280 nan 0.000 0.532 106 K N 5.654 125.717 120.400 -0.561 0.000 2.250 106 K HA 0.717 5.033 4.320 -0.006 0.000 0.280 106 K C -0.474 175.669 176.600 -0.761 0.000 1.098 106 K CA 0.016 56.020 56.287 -0.472 0.000 0.916 106 K CB 0.126 32.482 32.500 -0.241 0.000 1.209 106 K HN 0.917 nan 8.250 nan 0.000 0.461 107 A N 1.738 124.220 122.820 -0.563 0.000 2.269 107 A HA 0.878 5.195 4.320 -0.006 0.000 0.319 107 A C 0.623 178.078 177.584 -0.215 0.000 1.110 107 A CA 0.167 51.982 52.037 -0.370 0.000 0.847 107 A CB 0.809 19.718 19.000 -0.152 0.000 1.161 107 A HN 1.151 nan 8.150 nan 0.000 0.497 108 T N -2.596 111.847 114.554 -0.185 0.000 2.864 108 T HA 0.731 5.077 4.350 -0.006 0.000 0.289 108 T C 0.806 175.439 174.700 -0.112 0.000 1.082 108 T CA 0.321 62.345 62.100 -0.127 0.000 1.009 108 T CB 0.917 69.721 68.868 -0.107 0.000 1.234 108 T HN 2.562 nan 8.240 nan 0.000 0.526 109 G N 0.633 109.388 108.800 -0.075 0.000 2.634 109 G HA2 -0.277 3.679 3.960 -0.006 0.000 0.309 109 G HA3 -0.277 3.679 3.960 -0.006 0.000 0.309 109 G C 0.847 175.717 174.900 -0.050 0.000 1.265 109 G CA 0.552 45.618 45.100 -0.058 0.000 0.998 109 G HN 1.033 nan 8.290 nan 0.000 0.551 110 L N 0.737 121.933 121.223 -0.044 0.000 2.141 110 L HA 0.059 4.396 4.340 -0.006 0.000 0.209 110 L C 3.498 180.353 176.870 -0.024 0.000 1.094 110 L CA 1.854 56.681 54.840 -0.022 0.000 0.763 110 L CB -0.784 41.271 42.059 -0.006 0.000 0.908 110 L HN 0.742 nan 8.230 nan 0.000 0.437 111 A N 0.216 122.984 122.820 -0.087 0.000 1.933 111 A HA -0.246 4.070 4.320 -0.006 0.000 0.218 111 A C 2.413 179.991 177.584 -0.009 0.000 1.175 111 A CA 1.886 53.873 52.037 -0.084 0.000 0.628 111 A CB -0.408 18.347 19.000 -0.408 0.000 0.814 111 A HN 0.340 nan 8.150 nan 0.000 0.444 112 K N 0.056 120.426 120.400 -0.050 0.000 2.026 112 K HA -0.211 4.105 4.320 -0.006 0.000 0.208 112 K C 2.182 178.790 176.600 0.013 0.000 1.048 112 K CA 1.868 58.143 56.287 -0.020 0.000 0.929 112 K CB -0.222 32.246 32.500 -0.054 0.000 0.713 112 K HN 0.441 nan 8.250 nan 0.000 0.439 113 K N 0.417 120.821 120.400 0.007 0.000 2.032 113 K HA -0.158 4.158 4.320 -0.006 0.000 0.209 113 K C 2.186 178.812 176.600 0.042 0.000 1.048 113 K CA 1.415 57.713 56.287 0.019 0.000 0.927 113 K CB 0.008 32.516 32.500 0.012 0.000 0.712 113 K HN 0.114 nan 8.250 nan 0.000 0.441 114 R N 0.313 120.849 120.500 0.061 0.000 2.073 114 R HA -0.098 4.239 4.340 -0.006 0.000 0.229 114 R C 2.422 178.792 176.300 0.117 0.000 1.120 114 R CA 0.927 57.083 56.100 0.093 0.000 0.967 114 R CB -0.583 29.788 30.300 0.119 0.000 0.862 114 R HN 0.234 nan 8.270 nan 0.000 0.436 115 L N 1.869 123.172 121.223 0.133 0.000 2.083 115 L HA -0.138 4.199 4.340 -0.006 0.000 0.209 115 L C 1.319 178.254 176.870 0.110 0.000 1.083 115 L CA 1.900 56.833 54.840 0.156 0.000 0.752 115 L CB -0.512 41.670 42.059 0.205 0.000 0.899 115 L HN -0.000 nan 8.230 nan 0.000 0.433 116 D N -0.378 120.068 120.400 0.076 0.000 2.117 116 D HA -0.128 4.508 4.640 -0.006 0.000 0.197 116 D C 2.153 178.471 176.300 0.031 0.000 0.987 116 D CA 1.377 55.405 54.000 0.046 0.000 0.829 116 D CB -0.549 40.267 40.800 0.028 0.000 0.961 116 D HN 0.492 nan 8.370 nan 0.000 0.460 117 G N 0.598 109.420 108.800 0.038 0.000 2.422 117 G HA2 -0.268 3.689 3.960 -0.006 0.000 0.218 117 G HA3 -0.268 3.689 3.960 -0.006 0.000 0.218 117 G C 1.520 176.426 174.900 0.011 0.000 1.146 117 G CA 0.652 45.766 45.100 0.023 0.000 0.769 117 G HN 0.307 nan 8.290 nan 0.000 0.547 118 E N 0.016 120.251 120.200 0.059 0.000 2.072 118 E HA -0.003 4.344 4.350 -0.006 0.000 0.190 118 E C 2.480 179.066 176.600 -0.024 0.000 0.982 118 E CA 0.446 56.894 56.400 0.080 0.000 0.803 118 E CB -0.137 29.688 29.700 0.208 0.000 0.755 118 E HN 0.460 nan 8.360 nan 0.000 0.453 119 I N 1.375 121.956 120.570 0.018 0.000 2.264 119 I HA -0.273 3.894 4.170 -0.006 0.000 0.248 119 I C 2.399 178.457 176.117 -0.099 0.000 1.111 119 I CA 0.933 62.226 61.300 -0.012 0.000 1.382 119 I CB -0.269 37.748 38.000 0.028 0.000 1.060 119 I HN 0.085 nan 8.210 nan 0.000 0.418 120 A N 0.376 123.135 122.820 -0.100 0.000 2.172 120 A HA -0.145 4.172 4.320 -0.006 0.000 0.216 120 A C 2.104 179.563 177.584 -0.208 0.000 1.154 120 A CA 1.191 53.159 52.037 -0.116 0.000 0.701 120 A CB -0.365 18.592 19.000 -0.073 0.000 0.789 120 A HN 0.380 nan 8.150 nan 0.000 0.465 121 K N -0.406 119.760 120.400 -0.389 0.000 2.393 121 K HA 0.199 4.515 4.320 -0.006 0.000 0.193 121 K C -0.091 175.995 176.600 -0.856 0.000 1.026 121 K CA -0.220 55.679 56.287 -0.647 0.000 1.064 121 K CB 0.297 32.252 32.500 -0.907 0.000 0.833 121 K HN 0.251 nan 8.250 nan 0.000 0.521 122 V N 2.452 122.025 119.914 -0.567 0.000 2.720 122 V HA -0.078 4.038 4.120 -0.006 0.000 0.307 122 V C 0.313 176.346 176.094 -0.103 0.000 1.071 122 V CA 0.228 62.388 62.300 -0.234 0.000 1.199 122 V CB 0.880 32.673 31.823 -0.051 0.000 0.900 122 V HN -0.063 nan 8.190 nan 0.000 0.494 123 V N 6.686 126.626 119.914 0.044 0.000 2.364 123 V HA 0.306 4.423 4.120 -0.006 0.000 0.272 123 V C 0.268 176.384 176.094 0.037 0.000 1.036 123 V CA -0.299 62.027 62.300 0.043 0.000 0.880 123 V CB 0.857 32.740 31.823 0.100 0.000 0.991 123 V HN 0.955 nan 8.190 nan 0.000 0.460 124 Q N 0.000 119.808 119.800 0.013 0.000 2.315 124 Q HA 0.000 4.337 4.340 -0.006 0.000 0.214 124 Q CA 0.000 55.810 55.803 0.011 0.000 1.022 124 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 124 Q HN 0.000 nan 8.270 nan 0.000 0.481