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 3cc7_1_P DATA FIRST_RESID 1 DATA SEQUENCE TDLSAQKRLA ADVLDVGKNR VWFNPERQGD IADAITREDV RELVDEGAIQ DATA SEQUENCE AKDKKGNSRG RARERQKKRA YGHQKGAGSR KGKAGARQNS KEDWESRIRA DATA SEQUENCE QRTKLRELRD EGTLSSSQYR DLYDKAGGGE FDSVADLERY IDA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.701 174.700 0.002 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.008 0.000 1.349 1 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 2 D N 2.232 122.635 120.400 0.006 0.000 2.469 2 D HA 0.423 5.063 4.640 -0.000 0.000 0.251 2 D C 0.445 176.765 176.300 0.033 0.000 1.173 2 D CA -0.854 53.156 54.000 0.018 0.000 0.882 2 D CB 0.868 41.675 40.800 0.012 0.000 1.129 2 D HN 0.605 nan 8.370 nan 0.000 0.549 3 L N 2.610 123.874 121.223 0.067 0.000 2.685 3 L HA 0.105 4.445 4.340 -0.000 0.000 0.233 3 L C 1.930 178.913 176.870 0.189 0.000 1.173 3 L CA -0.051 54.870 54.840 0.135 0.000 0.961 3 L CB -0.127 42.067 42.059 0.226 0.000 1.217 3 L HN 0.308 nan 8.230 nan 0.000 0.478 4 S N 0.203 115.961 115.700 0.096 0.000 2.402 4 S HA -0.143 4.327 4.470 -0.000 0.000 0.229 4 S C 2.171 176.814 174.600 0.073 0.000 1.021 4 S CA 0.830 59.070 58.200 0.067 0.000 0.974 4 S CB -0.110 63.108 63.200 0.029 0.000 0.800 4 S HN 0.399 nan 8.310 nan 0.000 0.484 5 A N 1.597 124.458 122.820 0.067 0.000 1.898 5 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 5 A C 2.305 179.941 177.584 0.086 0.000 1.181 5 A CA 1.522 53.592 52.037 0.056 0.000 0.620 5 A CB -0.828 18.193 19.000 0.035 0.000 0.819 5 A HN 0.475 nan 8.150 nan 0.000 0.442 6 Q N 0.156 120.029 119.800 0.121 0.000 2.096 6 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 6 Q C 2.077 178.285 176.000 0.347 0.000 0.982 6 Q CA 1.613 57.517 55.803 0.169 0.000 0.850 6 Q CB -0.184 28.598 28.738 0.073 0.000 0.901 6 Q HN 0.449 nan 8.270 nan 0.000 0.422 7 K N 0.238 120.854 120.400 0.361 0.000 2.063 7 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 7 K C 2.047 178.693 176.600 0.078 0.000 1.048 7 K CA 1.317 57.681 56.287 0.129 0.000 0.928 7 K CB -0.243 32.207 32.500 -0.082 0.000 0.713 7 K HN 0.201 nan 8.250 nan 0.000 0.442 8 R N 0.901 121.444 120.500 0.071 0.000 2.066 8 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 8 R C 2.448 178.783 176.300 0.059 0.000 1.131 8 R CA 0.961 57.089 56.100 0.046 0.000 0.955 8 R CB -0.201 30.120 30.300 0.035 0.000 0.851 8 R HN 0.092 nan 8.270 nan 0.000 0.432 9 L N 0.309 121.579 121.223 0.078 0.000 2.056 9 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 9 L C 2.758 179.679 176.870 0.086 0.000 1.078 9 L CA 1.266 56.148 54.840 0.069 0.000 0.749 9 L CB -0.593 41.502 42.059 0.060 0.000 0.901 9 L HN 0.332 nan 8.230 nan 0.000 0.433 10 A N 0.161 123.066 122.820 0.141 0.000 1.902 10 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 10 A C 2.546 180.195 177.584 0.108 0.000 1.181 10 A CA 1.756 53.893 52.037 0.166 0.000 0.623 10 A CB -0.716 18.487 19.000 0.338 0.000 0.818 10 A HN 0.404 nan 8.150 nan 0.000 0.443 11 A N -0.313 122.553 122.820 0.077 0.000 1.940 11 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 11 A C 1.851 179.459 177.584 0.040 0.000 1.176 11 A CA 2.290 54.353 52.037 0.043 0.000 0.631 11 A CB -0.675 18.337 19.000 0.020 0.000 0.814 11 A HN 0.570 nan 8.150 nan 0.000 0.446 12 D N -1.162 119.263 120.400 0.041 0.000 2.137 12 D HA -0.062 4.578 4.640 -0.000 0.000 0.202 12 D C 1.844 178.165 176.300 0.035 0.000 0.970 12 D CA 1.142 55.162 54.000 0.033 0.000 0.837 12 D CB 0.029 40.847 40.800 0.029 0.000 0.981 12 D HN 0.116 nan 8.370 nan 0.000 0.475 13 V N 0.564 120.504 119.914 0.044 0.000 2.233 13 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 13 V C 2.423 178.543 176.094 0.043 0.000 1.050 13 V CA 1.415 63.740 62.300 0.043 0.000 1.010 13 V CB -0.497 31.357 31.823 0.051 0.000 0.637 13 V HN 0.321 nan 8.190 nan 0.000 0.444 14 L N -0.262 120.993 121.223 0.054 0.000 2.551 14 L HA 0.007 4.347 4.340 -0.000 0.000 0.228 14 L C 0.930 177.822 176.870 0.037 0.000 1.153 14 L CA 0.843 55.713 54.840 0.051 0.000 0.851 14 L CB -0.725 41.374 42.059 0.067 0.000 0.959 14 L HN 0.509 nan 8.230 nan 0.000 0.451 15 D N 0.125 120.545 120.400 0.033 0.000 2.737 15 D HA -0.167 4.473 4.640 -0.000 0.000 0.238 15 D C -0.925 175.388 176.300 0.022 0.000 1.157 15 D CA 0.276 54.290 54.000 0.024 0.000 0.694 15 D CB -0.429 40.383 40.800 0.020 0.000 1.021 15 D HN -0.038 nan 8.370 nan 0.000 0.420 16 V N 0.169 120.097 119.914 0.023 0.000 3.087 16 V HA 0.774 4.894 4.120 -0.000 0.000 0.306 16 V C 1.231 177.332 176.094 0.013 0.000 1.187 16 V CA -0.609 61.702 62.300 0.018 0.000 0.999 16 V CB 2.137 33.974 31.823 0.025 0.000 1.049 16 V HN 0.383 nan 8.190 nan 0.000 0.431 17 G N 1.298 110.102 108.800 0.007 0.000 2.414 17 G HA2 0.155 4.115 3.960 -0.000 0.000 0.236 17 G HA3 0.155 4.115 3.960 -0.000 0.000 0.236 17 G C 0.674 175.570 174.900 -0.007 0.000 1.293 17 G CA -0.021 45.079 45.100 0.000 0.000 0.869 17 G HN 0.876 nan 8.290 nan 0.000 0.556 18 K N 1.467 121.858 120.400 -0.014 0.000 2.089 18 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 18 K C 2.051 178.619 176.600 -0.054 0.000 1.048 18 K CA 1.667 57.932 56.287 -0.036 0.000 0.926 18 K CB -0.041 32.438 32.500 -0.036 0.000 0.714 18 K HN 0.496 nan 8.250 nan 0.000 0.448 19 N N 0.681 119.359 118.700 -0.037 0.000 2.585 19 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 19 N C 1.210 176.706 175.510 -0.023 0.000 1.102 19 N CA 0.799 53.827 53.050 -0.036 0.000 0.920 19 N CB 0.073 38.547 38.487 -0.022 0.000 0.963 19 N HN 0.237 nan 8.380 nan 0.000 0.447 20 R N 0.559 121.050 120.500 -0.014 0.000 2.334 20 R HA 0.092 4.432 4.340 -0.000 0.000 0.212 20 R C 0.553 176.869 176.300 0.026 0.000 0.897 20 R CA -0.122 55.982 56.100 0.008 0.000 1.056 20 R CB 0.587 30.892 30.300 0.010 0.000 1.046 20 R HN 0.008 nan 8.270 nan 0.000 0.513 21 V N -1.045 118.862 119.914 -0.011 0.000 2.732 21 V HA 0.316 4.436 4.120 -0.000 0.000 0.297 21 V C -1.000 175.100 176.094 0.010 0.000 1.060 21 V CA -0.684 61.619 62.300 0.004 0.000 1.038 21 V CB 1.179 32.966 31.823 -0.060 0.000 1.003 21 V HN 0.299 nan 8.190 nan 0.000 0.481 22 W N 6.197 127.451 121.300 -0.076 0.000 2.739 22 W HA 0.735 5.395 4.660 0.000 0.000 0.331 22 W C -1.848 174.795 176.519 0.208 0.000 1.049 22 W CA -1.107 56.223 57.345 -0.026 0.000 1.234 22 W CB 1.882 31.352 29.460 0.018 0.000 1.404 22 W HN 0.534 nan 8.180 nan 0.000 0.477 23 F N 5.533 125.105 119.950 -0.630 0.000 2.444 23 F HA 0.234 4.761 4.527 -0.000 0.000 0.342 23 F C 0.649 175.642 175.800 -1.345 0.000 1.121 23 F CA -1.788 55.793 58.000 -0.698 0.000 0.997 23 F CB 1.014 39.791 39.000 -0.372 0.000 1.130 23 F HN 0.337 nan 8.300 nan 0.000 0.454 24 N N 5.390 123.451 118.700 -1.066 0.000 2.434 24 N HA 0.018 4.758 4.740 -0.000 0.000 0.268 24 N C -1.801 173.470 175.510 -0.398 0.000 1.256 24 N CA -0.872 51.644 53.050 -0.891 0.000 0.914 24 N CB 1.271 39.600 38.487 -0.263 0.000 1.088 24 N HN 0.212 nan 8.380 nan 0.000 0.478 25 P HA -0.123 nan 4.420 nan 0.000 0.218 25 P C 0.185 177.441 177.300 -0.073 0.000 1.146 25 P CA 1.371 64.395 63.100 -0.128 0.000 0.813 25 P CB 0.292 31.964 31.700 -0.046 0.000 0.778 26 E N -1.345 118.823 120.200 -0.054 0.000 2.479 26 E HA 0.079 4.429 4.350 -0.000 0.000 0.193 26 E C 1.013 177.586 176.600 -0.045 0.000 1.049 26 E CA 0.088 56.471 56.400 -0.029 0.000 0.870 26 E CB 0.119 29.822 29.700 0.005 0.000 0.944 26 E HN 0.266 nan 8.360 nan 0.000 0.492 27 R N 0.407 120.859 120.500 -0.081 0.000 2.652 27 R HA 0.171 4.511 4.340 -0.000 0.000 0.372 27 R C 1.130 177.355 176.300 -0.125 0.000 1.104 27 R CA -0.063 55.982 56.100 -0.092 0.000 1.072 27 R CB 0.394 30.639 30.300 -0.092 0.000 1.367 27 R HN 0.142 nan 8.270 nan 0.000 0.577 28 Q N 0.235 119.971 119.800 -0.107 0.000 2.096 28 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 28 Q C 2.073 178.014 176.000 -0.098 0.000 0.982 28 Q CA 1.895 57.636 55.803 -0.104 0.000 0.850 28 Q CB -0.111 28.590 28.738 -0.062 0.000 0.901 28 Q HN 0.472 nan 8.270 nan 0.000 0.422 29 G N 1.295 110.051 108.800 -0.073 0.000 2.446 29 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 29 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 29 G C 0.998 175.854 174.900 -0.074 0.000 1.168 29 G CA 1.139 46.202 45.100 -0.062 0.000 0.771 29 G HN 0.264 nan 8.290 nan 0.000 0.551 30 D N 0.585 120.934 120.400 -0.084 0.000 2.144 30 D HA -0.057 4.583 4.640 -0.000 0.000 0.200 30 D C 2.565 178.790 176.300 -0.125 0.000 0.978 30 D CA 0.571 54.518 54.000 -0.088 0.000 0.833 30 D CB -0.061 40.691 40.800 -0.080 0.000 0.961 30 D HN 0.379 nan 8.370 nan 0.000 0.470 31 I N 1.289 121.750 120.570 -0.182 0.000 2.394 31 I HA -0.182 3.988 4.170 -0.000 0.000 0.251 31 I C 2.527 178.523 176.117 -0.201 0.000 1.136 31 I CA 0.576 61.711 61.300 -0.275 0.000 1.425 31 I CB -0.184 37.524 38.000 -0.487 0.000 1.079 31 I HN -0.106 nan 8.210 nan 0.000 0.425 32 A N 0.528 123.266 122.820 -0.137 0.000 1.972 32 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 32 A C 1.828 179.372 177.584 -0.068 0.000 1.169 32 A CA 1.808 53.794 52.037 -0.085 0.000 0.635 32 A CB -0.436 18.529 19.000 -0.059 0.000 0.810 32 A HN 0.349 nan 8.150 nan 0.000 0.446 33 D N 0.187 120.545 120.400 -0.071 0.000 2.347 33 D HA 0.163 4.803 4.640 -0.000 0.000 0.215 33 D C 0.878 177.145 176.300 -0.056 0.000 0.976 33 D CA 0.852 54.820 54.000 -0.054 0.000 0.884 33 D CB -0.272 40.499 40.800 -0.048 0.000 0.915 33 D HN 0.394 nan 8.370 nan 0.000 0.526 34 A N 1.328 124.101 122.820 -0.078 0.000 2.473 34 A HA 0.110 4.430 4.320 -0.000 0.000 0.282 34 A C 1.134 178.689 177.584 -0.049 0.000 1.163 34 A CA -0.074 51.919 52.037 -0.073 0.000 0.827 34 A CB -0.078 18.855 19.000 -0.112 0.000 1.098 34 A HN -0.028 nan 8.150 nan 0.000 0.515 35 I N 1.896 122.446 120.570 -0.033 0.000 2.681 35 I HA 0.005 4.175 4.170 -0.000 0.000 0.247 35 I C 1.803 177.913 176.117 -0.012 0.000 1.091 35 I CA 1.712 63.000 61.300 -0.019 0.000 1.442 35 I CB -1.250 36.741 38.000 -0.016 0.000 1.219 35 I HN 0.684 nan 8.210 nan 0.000 0.451 36 T N -1.088 113.459 114.554 -0.012 0.000 2.874 36 T HA 0.275 4.625 4.350 -0.000 0.000 0.281 36 T C 1.204 175.902 174.700 -0.003 0.000 0.994 36 T CA -0.445 61.652 62.100 -0.005 0.000 1.015 36 T CB 1.506 70.371 68.868 -0.005 0.000 1.028 36 T HN 0.071 nan 8.240 nan 0.000 0.523 37 R N 0.023 120.525 120.500 0.003 0.000 2.120 37 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 37 R C 2.361 178.664 176.300 0.005 0.000 1.123 37 R CA 1.374 57.480 56.100 0.009 0.000 0.975 37 R CB -0.303 30.005 30.300 0.013 0.000 0.866 37 R HN 0.768 nan 8.270 nan 0.000 0.446 38 E N 0.903 121.104 120.200 0.002 0.000 2.110 38 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 38 E C 1.175 177.772 176.600 -0.005 0.000 0.988 38 E CA 1.491 57.891 56.400 0.000 0.000 0.804 38 E CB -0.048 29.652 29.700 -0.001 0.000 0.745 38 E HN 0.174 nan 8.360 nan 0.000 0.458 39 D N -0.706 119.687 120.400 -0.012 0.000 2.117 39 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 39 D C 1.941 178.223 176.300 -0.030 0.000 0.987 39 D CA 0.969 54.955 54.000 -0.024 0.000 0.829 39 D CB -0.239 40.542 40.800 -0.031 0.000 0.961 39 D HN 0.097 nan 8.370 nan 0.000 0.460 40 V N 0.934 120.835 119.914 -0.022 0.000 2.295 40 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 40 V C 2.449 178.543 176.094 0.000 0.000 1.049 40 V CA 1.564 63.852 62.300 -0.019 0.000 1.024 40 V CB -0.293 31.536 31.823 0.009 0.000 0.648 40 V HN 0.152 nan 8.190 nan 0.000 0.447 41 R N -0.227 120.279 120.500 0.009 0.000 2.091 41 R HA -0.227 4.113 4.340 -0.000 0.000 0.238 41 R C 2.369 178.676 176.300 0.012 0.000 1.136 41 R CA 1.860 57.970 56.100 0.017 0.000 0.959 41 R CB -0.390 29.919 30.300 0.015 0.000 0.856 41 R HN 0.622 nan 8.270 nan 0.000 0.437 42 E N 1.036 121.237 120.200 0.001 0.000 2.085 42 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 42 E C 1.895 178.493 176.600 -0.002 0.000 0.994 42 E CA 1.046 57.445 56.400 -0.002 0.000 0.801 42 E CB 0.004 29.698 29.700 -0.009 0.000 0.743 42 E HN 0.292 nan 8.360 nan 0.000 0.453 43 L N 0.028 121.243 121.223 -0.014 0.000 2.291 43 L HA -0.101 4.239 4.340 -0.000 0.000 0.214 43 L C 2.289 179.170 176.870 0.018 0.000 1.120 43 L CA 0.169 54.997 54.840 -0.020 0.000 0.799 43 L CB 0.064 42.078 42.059 -0.074 0.000 0.925 43 L HN 0.103 nan 8.230 nan 0.000 0.446 44 V N -0.436 119.498 119.914 0.033 0.000 2.453 44 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 44 V C 1.950 178.078 176.094 0.057 0.000 1.048 44 V CA 1.621 63.960 62.300 0.065 0.000 1.049 44 V CB -0.373 31.489 31.823 0.065 0.000 0.672 44 V HN 0.410 nan 8.190 nan 0.000 0.457 45 D N 0.173 120.595 120.400 0.037 0.000 2.144 45 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 45 D C 2.088 178.408 176.300 0.033 0.000 0.978 45 D CA 1.022 55.041 54.000 0.031 0.000 0.833 45 D CB -0.208 40.604 40.800 0.020 0.000 0.961 45 D HN 0.531 nan 8.370 nan 0.000 0.470 46 E N -0.111 120.108 120.200 0.032 0.000 2.472 46 E HA 0.076 4.426 4.350 -0.000 0.000 0.200 46 E C 1.230 177.864 176.600 0.058 0.000 1.046 46 E CA 0.487 56.908 56.400 0.034 0.000 0.871 46 E CB 0.039 29.752 29.700 0.021 0.000 0.806 46 E HN 0.312 nan 8.360 nan 0.000 0.533 47 G N 0.714 109.561 108.800 0.078 0.000 2.148 47 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.254 47 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.254 47 G C 0.990 176.018 174.900 0.213 0.000 0.981 47 G CA 0.404 45.578 45.100 0.122 0.000 0.670 47 G HN 0.441 nan 8.290 nan 0.000 0.528 48 A N -0.799 122.114 122.820 0.155 0.000 2.014 48 A HA 0.547 4.867 4.320 -0.000 0.000 0.218 48 A C 1.136 178.834 177.584 0.189 0.000 1.163 48 A CA 1.232 53.352 52.037 0.140 0.000 0.652 48 A CB 0.065 19.064 19.000 -0.002 0.000 0.808 48 A HN 0.798 nan 8.150 nan 0.000 0.449 49 I N -0.082 120.619 120.570 0.219 0.000 2.406 49 I HA 0.368 4.538 4.170 -0.000 0.000 0.290 49 I C -0.618 175.716 176.117 0.361 0.000 0.999 49 I CA -0.299 61.197 61.300 0.326 0.000 1.124 49 I CB 1.744 39.868 38.000 0.207 0.000 1.289 49 I HN 0.260 nan 8.210 nan 0.000 0.441 50 Q N 3.690 123.779 119.800 0.483 0.000 2.495 50 Q HA 0.773 5.113 4.340 -0.000 0.000 0.287 50 Q C -1.145 174.992 176.000 0.227 0.000 1.078 50 Q CA -0.963 55.014 55.803 0.290 0.000 0.793 50 Q CB 2.980 31.825 28.738 0.179 0.000 1.459 50 Q HN 0.752 nan 8.270 nan 0.000 0.422 51 A N 1.607 124.494 122.820 0.111 0.000 2.271 51 A HA 0.497 4.817 4.320 -0.000 0.000 0.317 51 A C -0.750 176.848 177.584 0.023 0.000 1.245 51 A CA -0.468 51.614 52.037 0.074 0.000 0.857 51 A CB 0.602 19.634 19.000 0.053 0.000 1.175 51 A HN 0.573 nan 8.150 nan 0.000 0.512 52 K N 1.643 122.056 120.400 0.022 0.000 2.319 52 K HA 0.166 4.486 4.320 -0.000 0.000 0.265 52 K C -0.424 176.166 176.600 -0.016 0.000 1.000 52 K CA 0.069 56.344 56.287 -0.019 0.000 0.943 52 K CB 0.366 32.866 32.500 -0.001 0.000 0.950 52 K HN 0.703 nan 8.250 nan 0.000 0.485 53 D N 2.377 122.759 120.400 -0.030 0.000 2.341 53 D HA 0.047 4.687 4.640 -0.000 0.000 0.245 53 D C -0.255 176.037 176.300 -0.014 0.000 1.106 53 D CA -0.051 53.936 54.000 -0.021 0.000 0.905 53 D CB 0.895 41.678 40.800 -0.028 0.000 1.202 53 D HN 0.392 nan 8.370 nan 0.000 0.426 54 K N 0.364 120.758 120.400 -0.009 0.000 2.118 54 K HA 0.338 4.658 4.320 -0.000 0.000 0.264 54 K C 0.068 176.664 176.600 -0.008 0.000 1.000 54 K CA -0.839 55.444 56.287 -0.006 0.000 0.929 54 K CB 1.786 34.284 32.500 -0.003 0.000 1.021 54 K HN 0.160 nan 8.250 nan 0.000 0.463 55 K N 0.530 120.926 120.400 -0.006 0.000 2.154 55 K HA 0.310 4.630 4.320 -0.000 0.000 0.264 55 K C -0.656 175.941 176.600 -0.005 0.000 1.008 55 K CA -0.587 55.697 56.287 -0.006 0.000 0.937 55 K CB 1.115 33.612 32.500 -0.005 0.000 1.002 55 K HN 0.868 nan 8.250 nan 0.000 0.469 56 G N 2.541 111.338 108.800 -0.005 0.000 2.707 56 G HA2 0.198 4.158 3.960 -0.000 0.000 0.299 56 G HA3 0.198 4.158 3.960 -0.000 0.000 0.299 56 G C -1.322 173.576 174.900 -0.003 0.000 1.442 56 G CA -0.777 44.321 45.100 -0.003 0.000 1.009 56 G HN 0.626 nan 8.290 nan 0.000 0.515 57 N N 0.890 119.589 118.700 -0.002 0.000 2.454 57 N HA 0.147 4.887 4.740 -0.000 0.000 0.260 57 N C 0.556 176.066 175.510 -0.002 0.000 1.218 57 N CA 0.238 53.287 53.050 -0.001 0.000 0.904 57 N CB 1.011 39.498 38.487 -0.000 0.000 1.065 57 N HN 0.325 nan 8.380 nan 0.000 0.462 58 S N 1.933 117.632 115.700 -0.002 0.000 2.516 58 S HA 0.102 4.572 4.470 -0.000 0.000 0.282 58 S C 1.276 175.875 174.600 -0.001 0.000 1.286 58 S CA -0.241 57.958 58.200 -0.002 0.000 1.066 58 S CB 0.624 63.823 63.200 -0.002 0.000 0.884 58 S HN 0.379 nan 8.310 nan 0.000 0.491 59 R N 2.209 122.709 120.500 -0.001 0.000 2.427 59 R HA 0.112 4.452 4.340 -0.000 0.000 0.262 59 R C 2.017 178.317 176.300 -0.000 0.000 0.943 59 R CA -0.017 56.084 56.100 0.000 0.000 1.081 59 R CB 0.013 30.313 30.300 0.000 0.000 1.166 59 R HN 0.778 nan 8.270 nan 0.000 0.534 60 G N 0.995 109.794 108.800 -0.001 0.000 2.433 60 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 60 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 60 G C 1.430 176.330 174.900 -0.001 0.000 1.186 60 G CA 0.266 45.365 45.100 -0.002 0.000 0.779 60 G HN 0.218 nan 8.290 nan 0.000 0.543 61 R N 0.340 120.841 120.500 0.001 0.000 2.127 61 R HA 0.001 4.341 4.340 -0.000 0.000 0.238 61 R C 2.976 179.279 176.300 0.005 0.000 1.134 61 R CA 1.120 57.222 56.100 0.003 0.000 0.975 61 R CB -0.258 30.044 30.300 0.003 0.000 0.865 61 R HN 0.374 nan 8.270 nan 0.000 0.447 62 A N 0.983 123.805 122.820 0.005 0.000 1.855 62 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 62 A C 2.022 179.610 177.584 0.007 0.000 1.191 62 A CA 1.211 53.252 52.037 0.006 0.000 0.613 62 A CB -0.386 18.617 19.000 0.005 0.000 0.829 62 A HN 0.226 nan 8.150 nan 0.000 0.442 63 R N -0.484 120.019 120.500 0.004 0.000 2.103 63 R HA -0.177 4.163 4.340 -0.000 0.000 0.242 63 R C 2.198 178.499 176.300 0.002 0.000 1.142 63 R CA 1.626 57.727 56.100 0.002 0.000 0.960 63 R CB -0.363 29.937 30.300 -0.001 0.000 0.858 63 R HN 0.691 nan 8.270 nan 0.000 0.439 64 E N 0.287 120.487 120.200 0.001 0.000 2.077 64 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 64 E C 2.140 178.745 176.600 0.009 0.000 0.989 64 E CA 0.888 57.288 56.400 0.000 0.000 0.800 64 E CB -0.001 29.700 29.700 0.001 0.000 0.746 64 E HN 0.208 nan 8.360 nan 0.000 0.452 65 R N 0.664 121.173 120.500 0.015 0.000 2.096 65 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 65 R C 2.184 178.501 176.300 0.028 0.000 1.127 65 R CA 1.505 57.620 56.100 0.025 0.000 0.968 65 R CB 0.031 30.345 30.300 0.022 0.000 0.861 65 R HN 0.222 nan 8.270 nan 0.000 0.440 66 Q N 0.038 119.849 119.800 0.019 0.000 2.124 66 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 66 Q C 1.962 177.976 176.000 0.022 0.000 0.977 66 Q CA 1.570 57.385 55.803 0.020 0.000 0.850 66 Q CB 0.058 28.804 28.738 0.013 0.000 0.901 66 Q HN 0.333 nan 8.270 nan 0.000 0.429 67 K N 0.464 120.872 120.400 0.013 0.000 2.057 67 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 67 K C 2.040 178.651 176.600 0.019 0.000 1.050 67 K CA 0.782 57.072 56.287 0.005 0.000 0.935 67 K CB 0.078 32.565 32.500 -0.022 0.000 0.715 67 K HN 0.022 nan 8.250 nan 0.000 0.439 68 K N 0.851 121.269 120.400 0.030 0.000 2.057 68 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 68 K C 2.104 178.768 176.600 0.107 0.000 1.050 68 K CA 1.238 57.566 56.287 0.069 0.000 0.935 68 K CB -0.119 32.442 32.500 0.102 0.000 0.715 68 K HN 0.170 nan 8.250 nan 0.000 0.439 69 R N 0.284 120.833 120.500 0.083 0.000 2.153 69 R HA 0.045 4.385 4.340 -0.000 0.000 0.218 69 R C 2.281 178.615 176.300 0.056 0.000 1.072 69 R CA 0.841 56.986 56.100 0.075 0.000 0.990 69 R CB -0.188 30.145 30.300 0.054 0.000 0.889 69 R HN 0.132 nan 8.270 nan 0.000 0.452 70 A N 0.180 123.033 122.820 0.054 0.000 1.969 70 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 70 A C 1.680 179.301 177.584 0.061 0.000 1.169 70 A CA 0.847 52.911 52.037 0.046 0.000 0.635 70 A CB -0.407 18.619 19.000 0.042 0.000 0.810 70 A HN 0.403 nan 8.150 nan 0.000 0.445 71 Y N 0.022 120.266 120.300 -0.094 0.000 2.529 71 Y HA 0.302 4.852 4.550 -0.000 0.000 0.290 71 Y C 1.526 177.331 175.900 -0.158 0.000 1.177 71 Y CA 0.404 58.403 58.100 -0.167 0.000 1.305 71 Y CB -0.112 38.171 38.460 -0.295 0.000 1.047 71 Y HN 0.454 nan 8.280 nan 0.000 0.522 72 G N -0.353 108.411 108.800 -0.059 0.000 2.157 72 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.239 72 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.239 72 G C -0.135 174.902 174.900 0.229 0.000 0.982 72 G CA 0.210 45.312 45.100 0.002 0.000 0.650 72 G HN 0.439 nan 8.290 nan 0.000 0.527 73 H N -0.491 118.614 119.070 0.059 0.000 2.517 73 H HA 0.644 5.200 4.556 -0.000 0.000 0.346 73 H C 1.284 176.640 175.328 0.047 0.000 1.222 73 H CA 0.051 56.139 56.048 0.068 0.000 1.314 73 H CB 0.488 30.326 29.762 0.126 0.000 1.609 73 H HN 0.339 nan 8.280 nan 0.000 0.571 74 Q N -0.365 119.522 119.800 0.145 0.000 2.481 74 Q HA -0.216 4.124 4.340 -0.000 0.000 0.272 74 Q C -0.361 175.673 176.000 0.056 0.000 1.157 74 Q CA 0.831 56.681 55.803 0.079 0.000 0.935 74 Q CB -0.926 27.863 28.738 0.085 0.000 1.338 74 Q HN 0.546 nan 8.270 nan 0.000 0.494 75 K N -0.596 119.833 120.400 0.049 0.000 2.706 75 K HA 0.231 4.551 4.320 -0.000 0.000 0.203 75 K C 0.575 177.186 176.600 0.018 0.000 1.102 75 K CA 0.241 56.548 56.287 0.033 0.000 1.058 75 K CB 1.169 33.692 32.500 0.038 0.000 0.779 75 K HN 0.256 nan 8.250 nan 0.000 0.483 76 G N 0.253 109.059 108.800 0.010 0.000 2.651 76 G HA2 0.249 4.209 3.960 -0.000 0.000 0.260 76 G HA3 0.249 4.209 3.960 -0.000 0.000 0.260 76 G C 1.099 176.000 174.900 0.002 0.000 1.216 76 G CA 0.045 45.145 45.100 0.000 0.000 0.913 76 G HN 0.159 nan 8.290 nan 0.000 0.535 77 A N -0.366 122.454 122.820 -0.001 0.000 1.948 77 A HA 0.006 4.326 4.320 -0.000 0.000 0.220 77 A C 2.446 180.031 177.584 0.001 0.000 1.177 77 A CA 2.276 54.313 52.037 -0.000 0.000 0.636 77 A CB -0.813 18.186 19.000 -0.002 0.000 0.815 77 A HN 1.168 nan 8.150 nan 0.000 0.449 78 G N -1.933 106.867 108.800 -0.000 0.000 2.848 78 G HA2 0.160 4.120 3.960 -0.000 0.000 0.208 78 G HA3 0.160 4.120 3.960 -0.000 0.000 0.208 78 G C 1.242 176.144 174.900 0.003 0.000 1.152 78 G CA 0.972 46.072 45.100 0.001 0.000 0.789 78 G HN 0.467 nan 8.290 nan 0.000 0.531 79 S N -0.691 115.013 115.700 0.005 0.000 2.526 79 S HA 0.224 4.694 4.470 -0.000 0.000 0.220 79 S C 1.051 175.657 174.600 0.009 0.000 1.017 79 S CA -0.521 57.684 58.200 0.009 0.000 0.930 79 S CB 0.510 63.718 63.200 0.013 0.000 0.856 79 S HN 0.324 nan 8.310 nan 0.000 0.497 80 R N 1.215 121.719 120.500 0.007 0.000 2.340 80 R HA 0.334 4.674 4.340 -0.000 0.000 0.300 80 R C 0.521 176.824 176.300 0.006 0.000 1.069 80 R CA -0.052 56.053 56.100 0.007 0.000 0.984 80 R CB 0.661 30.965 30.300 0.006 0.000 1.003 80 R HN -0.085 nan 8.270 nan 0.000 0.459 81 K N 0.968 121.372 120.400 0.006 0.000 2.403 81 K HA 0.184 4.504 4.320 -0.000 0.000 0.199 81 K C 0.602 177.205 176.600 0.004 0.000 1.199 81 K CA 0.454 56.744 56.287 0.005 0.000 0.924 81 K CB 0.694 33.197 32.500 0.005 0.000 1.137 81 K HN 0.695 nan 8.250 nan 0.000 0.510 82 G N 0.783 109.586 108.800 0.005 0.000 2.476 82 G HA2 0.272 4.232 3.960 -0.000 0.000 0.286 82 G HA3 0.272 4.232 3.960 -0.000 0.000 0.286 82 G C -0.795 174.107 174.900 0.004 0.000 1.177 82 G CA -0.346 44.757 45.100 0.005 0.000 0.870 82 G HN 0.061 nan 8.290 nan 0.000 0.528 83 K N 0.102 120.504 120.400 0.003 0.000 2.230 83 K HA 0.416 4.736 4.320 -0.000 0.000 0.253 83 K C 1.535 178.137 176.600 0.004 0.000 1.008 83 K CA 0.592 56.881 56.287 0.002 0.000 0.910 83 K CB 0.716 33.217 32.500 0.001 0.000 0.994 83 K HN 0.393 nan 8.250 nan 0.000 0.495 84 A N 2.351 125.172 122.820 0.003 0.000 1.859 84 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 84 A C 2.044 179.632 177.584 0.006 0.000 1.198 84 A CA 2.261 54.301 52.037 0.005 0.000 0.629 84 A CB -1.675 17.327 19.000 0.003 0.000 0.830 84 A HN 0.886 nan 8.150 nan 0.000 0.446 85 G N -1.311 107.492 108.800 0.005 0.000 2.535 85 G HA2 0.096 4.056 3.960 -0.000 0.000 0.218 85 G HA3 0.096 4.056 3.960 -0.000 0.000 0.218 85 G C 1.393 176.298 174.900 0.008 0.000 1.122 85 G CA 1.324 46.428 45.100 0.007 0.000 0.769 85 G HN 0.854 nan 8.290 nan 0.000 0.549 86 A N 0.546 123.370 122.820 0.007 0.000 1.984 86 A HA 0.216 4.536 4.320 -0.000 0.000 0.214 86 A C 2.368 179.958 177.584 0.009 0.000 1.173 86 A CA 0.751 52.792 52.037 0.008 0.000 0.673 86 A CB -0.118 18.886 19.000 0.006 0.000 0.830 86 A HN 0.314 nan 8.150 nan 0.000 0.453 87 R N -1.093 119.413 120.500 0.009 0.000 2.193 87 R HA 0.052 4.392 4.340 -0.000 0.000 0.213 87 R C 0.573 176.880 176.300 0.012 0.000 1.055 87 R CA 1.016 57.122 56.100 0.010 0.000 0.995 87 R CB 0.096 30.402 30.300 0.010 0.000 0.893 87 R HN 0.617 nan 8.270 nan 0.000 0.459 88 Q N 0.643 120.452 119.800 0.014 0.000 2.371 88 Q HA 0.082 4.422 4.340 -0.000 0.000 0.244 88 Q C -1.569 174.444 176.000 0.021 0.000 0.882 88 Q CA -0.368 55.445 55.803 0.018 0.000 0.866 88 Q CB 1.112 29.861 28.738 0.018 0.000 1.399 88 Q HN 0.085 nan 8.270 nan 0.000 0.432 89 N N 2.301 121.015 118.700 0.024 0.000 2.429 89 N HA -0.058 4.682 4.740 -0.000 0.000 0.271 89 N C 0.976 176.510 175.510 0.041 0.000 1.272 89 N CA 0.802 53.869 53.050 0.028 0.000 0.921 89 N CB 0.910 39.414 38.487 0.029 0.000 1.128 89 N HN 0.785 nan 8.380 nan 0.000 0.481 90 S N 4.221 119.944 115.700 0.038 0.000 2.383 90 S HA -0.165 4.305 4.470 -0.000 0.000 0.229 90 S C 1.729 176.384 174.600 0.091 0.000 1.030 90 S CA 0.728 58.959 58.200 0.052 0.000 1.002 90 S CB -0.087 63.128 63.200 0.024 0.000 0.829 90 S HN 0.588 nan 8.310 nan 0.000 0.467 91 K N 1.198 121.645 120.400 0.078 0.000 2.057 91 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 91 K C 2.173 178.875 176.600 0.170 0.000 1.050 91 K CA 1.643 58.003 56.287 0.123 0.000 0.935 91 K CB -0.389 32.157 32.500 0.076 0.000 0.715 91 K HN 0.606 nan 8.250 nan 0.000 0.439 92 E N 0.252 120.513 120.200 0.102 0.000 2.150 92 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 92 E C 1.583 178.225 176.600 0.070 0.000 0.985 92 E CA 1.327 57.772 56.400 0.075 0.000 0.814 92 E CB -0.014 29.713 29.700 0.045 0.000 0.752 92 E HN 0.292 nan 8.360 nan 0.000 0.466 93 D N -0.078 120.376 120.400 0.089 0.000 2.144 93 D HA -0.171 4.469 4.640 -0.000 0.000 0.200 93 D C 1.532 177.899 176.300 0.112 0.000 0.978 93 D CA 0.855 54.903 54.000 0.079 0.000 0.833 93 D CB -0.149 40.698 40.800 0.078 0.000 0.961 93 D HN 0.333 nan 8.370 nan 0.000 0.470 94 W N 1.516 122.807 121.300 -0.014 0.000 2.402 94 W HA -0.091 4.569 4.660 -0.000 0.000 0.286 94 W C 1.315 177.822 176.519 -0.021 0.000 1.221 94 W CA 0.895 58.228 57.345 -0.020 0.000 1.257 94 W CB -0.060 29.386 29.460 -0.023 0.000 1.120 94 W HN 0.039 nan 8.180 nan 0.000 0.551 95 E N 0.352 120.486 120.200 -0.110 0.000 2.072 95 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 95 E C 2.383 178.843 176.600 -0.234 0.000 0.985 95 E CA 1.557 57.816 56.400 -0.235 0.000 0.801 95 E CB -0.448 29.230 29.700 -0.037 0.000 0.750 95 E HN 0.064 nan 8.360 nan 0.000 0.452 96 S N 0.476 116.099 115.700 -0.129 0.000 2.348 96 S HA -0.164 4.306 4.470 -0.000 0.000 0.221 96 S C 1.963 176.472 174.600 -0.152 0.000 1.033 96 S CA 1.176 59.314 58.200 -0.104 0.000 1.010 96 S CB 0.014 63.185 63.200 -0.047 0.000 0.891 96 S HN 0.137 nan 8.310 nan 0.000 0.442 97 R N 0.284 120.681 120.500 -0.171 0.000 2.070 97 R HA 0.020 4.360 4.340 -0.000 0.000 0.232 97 R C 2.272 178.381 176.300 -0.318 0.000 1.138 97 R CA 1.513 57.502 56.100 -0.185 0.000 0.936 97 R CB -0.562 29.678 30.300 -0.099 0.000 0.839 97 R HN 0.358 nan 8.270 nan 0.000 0.429 98 I N 1.389 121.584 120.570 -0.624 0.000 2.423 98 I HA -0.247 3.923 4.170 -0.000 0.000 0.254 98 I C 2.005 177.858 176.117 -0.440 0.000 1.151 98 I CA 1.471 62.330 61.300 -0.735 0.000 1.421 98 I CB -0.420 36.719 38.000 -1.436 0.000 1.079 98 I HN 0.194 nan 8.210 nan 0.000 0.431 99 R N -0.021 120.276 120.500 -0.338 0.000 2.075 99 R HA -0.027 4.312 4.340 -0.000 0.000 0.226 99 R C 2.314 178.528 176.300 -0.143 0.000 1.114 99 R CA 1.263 57.241 56.100 -0.203 0.000 0.972 99 R CB -0.297 29.912 30.300 -0.151 0.000 0.869 99 R HN 0.326 nan 8.270 nan 0.000 0.437 100 A N 1.237 123.974 122.820 -0.138 0.000 1.902 100 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 100 A C 2.026 179.557 177.584 -0.089 0.000 1.181 100 A CA 1.292 53.274 52.037 -0.092 0.000 0.623 100 A CB -0.372 18.579 19.000 -0.080 0.000 0.818 100 A HN 0.324 nan 8.150 nan 0.000 0.443 101 Q N -0.872 118.855 119.800 -0.123 0.000 2.079 101 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 101 Q C 2.340 178.276 176.000 -0.106 0.000 0.974 101 Q CA 1.398 57.133 55.803 -0.113 0.000 0.840 101 Q CB -0.149 28.521 28.738 -0.114 0.000 0.898 101 Q HN 0.619 nan 8.270 nan 0.000 0.430 102 R N -0.263 120.153 120.500 -0.139 0.000 2.115 102 R HA -0.050 4.290 4.340 -0.000 0.000 0.230 102 R C 2.282 178.610 176.300 0.047 0.000 1.111 102 R CA 1.461 57.514 56.100 -0.079 0.000 0.976 102 R CB -0.155 30.063 30.300 -0.138 0.000 0.870 102 R HN 0.181 nan 8.270 nan 0.000 0.445 103 T N 0.980 115.537 114.554 0.004 0.000 2.777 103 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 103 T C 1.659 176.382 174.700 0.038 0.000 1.040 103 T CA 1.394 63.509 62.100 0.026 0.000 1.141 103 T CB -0.068 68.796 68.868 -0.006 0.000 0.868 103 T HN 0.066 nan 8.240 nan 0.000 0.444 104 K N 1.452 121.859 120.400 0.013 0.000 1.985 104 K HA 0.053 4.373 4.320 -0.000 0.000 0.210 104 K C 2.087 178.722 176.600 0.057 0.000 1.047 104 K CA 1.354 57.648 56.287 0.012 0.000 0.932 104 K CB -0.889 31.596 32.500 -0.024 0.000 0.716 104 K HN 0.282 nan 8.250 nan 0.000 0.439 105 L N 0.377 121.653 121.223 0.088 0.000 2.081 105 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 105 L C 2.784 179.868 176.870 0.356 0.000 1.080 105 L CA 1.632 56.597 54.840 0.210 0.000 0.754 105 L CB -0.462 41.699 42.059 0.170 0.000 0.893 105 L HN 0.288 nan 8.230 nan 0.000 0.433 106 R N 0.486 121.165 120.500 0.299 0.000 2.075 106 R HA -0.171 4.169 4.340 -0.000 0.000 0.232 106 R C 2.126 178.455 176.300 0.047 0.000 1.126 106 R CA 1.574 57.779 56.100 0.175 0.000 0.963 106 R CB -0.035 30.351 30.300 0.143 0.000 0.858 106 R HN 0.438 nan 8.270 nan 0.000 0.435 107 E N 0.543 120.774 120.200 0.052 0.000 2.051 107 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 107 E C 2.106 178.714 176.600 0.015 0.000 0.991 107 E CA 1.373 57.785 56.400 0.020 0.000 0.799 107 E CB -0.152 29.558 29.700 0.017 0.000 0.748 107 E HN 0.343 nan 8.360 nan 0.000 0.449 108 L N 0.645 121.891 121.223 0.038 0.000 2.187 108 L HA -0.189 4.151 4.340 -0.000 0.000 0.213 108 L C 2.723 179.606 176.870 0.021 0.000 1.100 108 L CA 1.039 55.900 54.840 0.035 0.000 0.765 108 L CB -0.404 41.689 42.059 0.056 0.000 0.904 108 L HN 0.107 nan 8.230 nan 0.000 0.437 109 R N 0.417 120.917 120.500 0.000 0.000 2.075 109 R HA -0.136 4.204 4.340 -0.000 0.000 0.226 109 R C 1.569 177.817 176.300 -0.086 0.000 1.114 109 R CA 1.616 57.665 56.100 -0.084 0.000 0.972 109 R CB 0.011 30.127 30.300 -0.307 0.000 0.869 109 R HN 0.243 nan 8.270 nan 0.000 0.437 110 D N -0.073 120.282 120.400 -0.075 0.000 2.312 110 D HA -0.114 4.526 4.640 -0.000 0.000 0.211 110 D C 1.362 177.641 176.300 -0.035 0.000 0.964 110 D CA 0.820 54.785 54.000 -0.058 0.000 0.877 110 D CB 0.188 40.960 40.800 -0.047 0.000 0.924 110 D HN 0.375 nan 8.370 nan 0.000 0.515 111 E N -0.868 119.317 120.200 -0.025 0.000 2.250 111 E HA 0.036 4.386 4.350 -0.000 0.000 0.192 111 E C 1.377 177.969 176.600 -0.013 0.000 0.986 111 E CA 0.718 57.110 56.400 -0.014 0.000 0.849 111 E CB 0.231 29.927 29.700 -0.006 0.000 0.797 111 E HN 0.238 nan 8.360 nan 0.000 0.482 112 G N -0.179 108.612 108.800 -0.016 0.000 2.213 112 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.236 112 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.236 112 G C 1.096 175.995 174.900 -0.001 0.000 0.991 112 G CA 0.612 45.705 45.100 -0.012 0.000 0.629 112 G HN 0.326 nan 8.290 nan 0.000 0.517 113 T N 0.621 115.178 114.554 0.004 0.000 2.759 113 T HA 0.132 4.482 4.350 -0.000 0.000 0.269 113 T C 1.107 175.820 174.700 0.023 0.000 1.042 113 T CA 1.294 63.400 62.100 0.011 0.000 1.140 113 T CB 0.018 68.893 68.868 0.012 0.000 0.864 113 T HN 0.400 nan 8.240 nan 0.000 0.455 114 L N 1.560 122.803 121.223 0.035 0.000 2.346 114 L HA 0.440 4.780 4.340 -0.000 0.000 0.276 114 L C 0.294 177.194 176.870 0.050 0.000 1.006 114 L CA -0.953 53.925 54.840 0.062 0.000 0.817 114 L CB 1.923 44.053 42.059 0.119 0.000 1.272 114 L HN 0.113 nan 8.230 nan 0.000 0.421 115 S N -0.176 115.557 115.700 0.056 0.000 2.617 115 S HA 0.127 4.597 4.470 -0.000 0.000 0.269 115 S C 1.231 175.872 174.600 0.068 0.000 1.292 115 S CA -0.148 58.076 58.200 0.040 0.000 1.010 115 S CB 1.572 64.794 63.200 0.037 0.000 0.944 115 S HN 0.764 nan 8.310 nan 0.000 0.536 116 S N 1.828 117.547 115.700 0.033 0.000 2.392 116 S HA -0.234 4.236 4.470 -0.000 0.000 0.232 116 S C 1.924 176.607 174.600 0.138 0.000 1.041 116 S CA 1.626 59.857 58.200 0.052 0.000 1.026 116 S CB -1.593 61.608 63.200 0.002 0.000 0.845 116 S HN 1.068 nan 8.310 nan 0.000 0.465 117 S N 1.781 117.538 115.700 0.094 0.000 2.383 117 S HA -0.115 4.355 4.470 -0.000 0.000 0.227 117 S C 2.042 176.710 174.600 0.113 0.000 1.026 117 S CA 0.908 59.163 58.200 0.092 0.000 0.981 117 S CB -0.647 62.590 63.200 0.061 0.000 0.818 117 S HN 0.698 nan 8.310 nan 0.000 0.472 118 Q N -0.078 119.795 119.800 0.122 0.000 2.083 118 Q HA -0.061 4.279 4.340 -0.000 0.000 0.198 118 Q C 2.012 178.111 176.000 0.166 0.000 0.969 118 Q CA 1.532 57.411 55.803 0.127 0.000 0.838 118 Q CB -0.415 28.388 28.738 0.108 0.000 0.900 118 Q HN 0.766 nan 8.270 nan 0.000 0.436 119 Y N 1.719 122.054 120.300 0.059 0.000 2.070 119 Y HA -0.317 4.233 4.550 -0.000 0.000 0.280 119 Y C 2.521 178.482 175.900 0.101 0.000 1.148 119 Y CA 2.052 60.197 58.100 0.074 0.000 1.125 119 Y CB -0.111 38.375 38.460 0.044 0.000 0.975 119 Y HN -0.087 nan 8.280 nan 0.000 0.492 120 R N 0.817 121.404 120.500 0.146 0.000 2.103 120 R HA -0.216 4.124 4.340 -0.000 0.000 0.242 120 R C 1.923 178.231 176.300 0.013 0.000 1.142 120 R CA 2.307 58.411 56.100 0.006 0.000 0.960 120 R CB -1.036 29.312 30.300 0.081 0.000 0.858 120 R HN 0.573 nan 8.270 nan 0.000 0.439 121 D N -0.709 119.730 120.400 0.064 0.000 2.097 121 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 121 D C 1.857 178.219 176.300 0.104 0.000 0.989 121 D CA 1.584 55.635 54.000 0.085 0.000 0.827 121 D CB 0.001 40.865 40.800 0.106 0.000 0.966 121 D HN 0.298 nan 8.370 nan 0.000 0.456 122 L N -0.595 120.692 121.223 0.107 0.000 2.056 122 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 122 L C 2.243 179.197 176.870 0.141 0.000 1.078 122 L CA 1.062 55.994 54.840 0.153 0.000 0.749 122 L CB -0.640 41.471 42.059 0.086 0.000 0.901 122 L HN 0.227 nan 8.230 nan 0.000 0.433 123 Y N 1.244 121.432 120.300 -0.187 0.000 2.114 123 Y HA -0.357 4.193 4.550 -0.000 0.000 0.282 123 Y C 2.328 178.181 175.900 -0.078 0.000 1.165 123 Y CA 1.954 59.916 58.100 -0.230 0.000 1.148 123 Y CB -0.052 38.107 38.460 -0.502 0.000 0.972 123 Y HN 0.243 nan 8.280 nan 0.000 0.504 124 D N -0.004 120.544 120.400 0.246 0.000 2.178 124 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 124 D C 1.912 178.244 176.300 0.053 0.000 0.980 124 D CA 1.365 55.464 54.000 0.165 0.000 0.842 124 D CB -0.184 40.683 40.800 0.111 0.000 0.948 124 D HN 0.439 nan 8.370 nan 0.000 0.472 125 K N 0.398 120.817 120.400 0.031 0.000 2.103 125 K HA 0.048 4.368 4.320 -0.000 0.000 0.204 125 K C 2.089 178.577 176.600 -0.188 0.000 1.052 125 K CA 0.885 57.107 56.287 -0.109 0.000 0.945 125 K CB 0.051 32.459 32.500 -0.152 0.000 0.722 125 K HN 0.015 nan 8.250 nan 0.000 0.443 126 A N 1.134 123.956 122.820 0.003 0.000 1.898 126 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 126 A C 2.343 179.933 177.584 0.010 0.000 1.181 126 A CA 1.719 53.781 52.037 0.042 0.000 0.620 126 A CB -0.994 18.058 19.000 0.086 0.000 0.819 126 A HN 0.402 nan 8.150 nan 0.000 0.442 127 G N -0.942 107.842 108.800 -0.028 0.000 2.559 127 G HA2 0.150 4.110 3.960 -0.000 0.000 0.216 127 G HA3 0.150 4.110 3.960 -0.000 0.000 0.216 127 G C 1.131 176.103 174.900 0.120 0.000 1.126 127 G CA 1.031 46.177 45.100 0.076 0.000 0.778 127 G HN 0.741 nan 8.290 nan 0.000 0.543 128 G N -0.717 108.096 108.800 0.021 0.000 3.233 128 G HA2 0.403 4.363 3.960 -0.000 0.000 0.234 128 G HA3 0.403 4.363 3.960 -0.000 0.000 0.234 128 G C 1.012 175.868 174.900 -0.073 0.000 1.137 128 G CA 0.388 45.464 45.100 -0.040 0.000 0.763 128 G HN 1.210 nan 8.290 nan 0.000 0.549 129 G N 0.513 109.316 108.800 0.005 0.000 2.298 129 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.287 129 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.287 129 G C 0.697 175.500 174.900 -0.162 0.000 1.075 129 G CA 0.349 45.456 45.100 0.012 0.000 0.960 129 G HN 0.354 nan 8.290 nan 0.000 0.502 130 E N -1.103 118.857 120.200 -0.400 0.000 2.340 130 E HA 0.158 4.508 4.350 -0.000 0.000 0.194 130 E C 0.605 176.737 176.600 -0.781 0.000 0.996 130 E CA 0.539 56.514 56.400 -0.710 0.000 0.869 130 E CB 0.217 29.239 29.700 -1.130 0.000 0.835 130 E HN 0.633 nan 8.360 nan 0.000 0.493 131 F N 1.129 121.041 119.950 -0.063 0.000 2.426 131 F HA 0.237 4.764 4.527 -0.000 0.000 0.348 131 F C 1.211 177.006 175.800 -0.008 0.000 1.124 131 F CA -1.002 56.968 58.000 -0.051 0.000 1.008 131 F CB 1.400 40.357 39.000 -0.072 0.000 1.139 131 F HN -0.293 nan 8.300 nan 0.000 0.452 132 D N 0.878 121.372 120.400 0.157 0.000 2.117 132 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 132 D C 0.923 177.279 176.300 0.093 0.000 0.987 132 D CA 1.483 55.544 54.000 0.103 0.000 0.829 132 D CB 0.150 40.996 40.800 0.076 0.000 0.961 132 D HN 0.510 nan 8.370 nan 0.000 0.460 133 S N -2.114 113.642 115.700 0.094 0.000 2.688 133 S HA 0.326 4.796 4.470 -0.000 0.000 0.275 133 S C 0.857 175.473 174.600 0.027 0.000 1.175 133 S CA -0.686 57.541 58.200 0.046 0.000 0.818 133 S CB 1.403 64.620 63.200 0.029 0.000 1.157 133 S HN -0.174 nan 8.310 nan 0.000 0.482 134 V N 1.444 121.351 119.914 -0.011 0.000 2.295 134 V HA -0.119 4.001 4.120 -0.000 0.000 0.246 134 V C 3.080 179.150 176.094 -0.040 0.000 1.049 134 V CA 2.653 64.928 62.300 -0.042 0.000 1.024 134 V CB -1.708 30.091 31.823 -0.040 0.000 0.648 134 V HN 0.997 nan 8.190 nan 0.000 0.447 135 A N 0.095 122.907 122.820 -0.014 0.000 1.892 135 A HA -0.344 3.976 4.320 -0.000 0.000 0.218 135 A C 2.065 179.654 177.584 0.007 0.000 1.188 135 A CA 2.413 54.447 52.037 -0.005 0.000 0.631 135 A CB -0.840 18.164 19.000 0.006 0.000 0.822 135 A HN 0.587 nan 8.150 nan 0.000 0.447 136 D N -0.911 119.510 120.400 0.036 0.000 2.178 136 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 136 D C 1.734 178.074 176.300 0.066 0.000 0.980 136 D CA 1.215 55.268 54.000 0.088 0.000 0.842 136 D CB -0.157 40.726 40.800 0.138 0.000 0.948 136 D HN 0.312 nan 8.370 nan 0.000 0.472 137 L N 0.774 121.943 121.223 -0.090 0.000 2.005 137 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 137 L C 1.908 178.631 176.870 -0.244 0.000 1.072 137 L CA 1.769 56.326 54.840 -0.471 0.000 0.744 137 L CB -0.634 41.115 42.059 -0.516 0.000 0.895 137 L HN 0.003 nan 8.230 nan 0.000 0.433 138 E N -0.469 119.658 120.200 -0.123 0.000 2.085 138 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 138 E C 2.249 178.835 176.600 -0.023 0.000 0.994 138 E CA 1.375 57.736 56.400 -0.064 0.000 0.801 138 E CB -0.187 29.488 29.700 -0.042 0.000 0.743 138 E HN 0.491 nan 8.360 nan 0.000 0.453 139 R N -0.365 120.141 120.500 0.009 0.000 2.148 139 R HA -0.140 4.200 4.340 -0.000 0.000 0.227 139 R C 2.124 178.461 176.300 0.062 0.000 1.103 139 R CA 1.066 57.187 56.100 0.036 0.000 0.983 139 R CB -0.203 30.132 30.300 0.057 0.000 0.874 139 R HN 0.300 nan 8.270 nan 0.000 0.451 140 Y N 1.116 121.401 120.300 -0.025 0.000 2.243 140 Y HA -0.025 4.525 4.550 0.000 0.000 0.293 140 Y C 1.946 177.839 175.900 -0.012 0.000 1.124 140 Y CA 1.012 59.126 58.100 0.023 0.000 1.159 140 Y CB -0.016 38.515 38.460 0.118 0.000 1.008 140 Y HN -0.130 nan 8.280 nan 0.000 0.527 141 I N 0.210 120.788 120.570 0.013 0.000 2.208 141 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 141 I C 0.240 176.301 176.117 -0.094 0.000 1.097 141 I CA 1.407 62.684 61.300 -0.038 0.000 1.363 141 I CB -0.483 37.505 38.000 -0.021 0.000 1.051 141 I HN 0.123 nan 8.210 nan 0.000 0.413 142 D N 2.555 122.911 120.400 -0.073 0.000 2.600 142 D HA 0.430 5.070 4.640 -0.000 0.000 0.226 142 D C 0.468 176.714 176.300 -0.091 0.000 1.119 142 D CA 0.646 54.606 54.000 -0.065 0.000 1.051 142 D CB -0.249 40.528 40.800 -0.038 0.000 1.106 142 D HN 0.383 nan 8.370 nan 0.000 0.491 143 A N 0.000 122.742 122.820 -0.130 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.952 52.037 -0.141 0.000 0.836 143 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486