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 3cce_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 0.000 174.705 174.700 0.008 0.000 1.109 1 T CA 0.000 62.100 62.100 0.001 0.000 1.349 1 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 2 D N 1.916 122.324 120.400 0.013 0.000 2.549 2 D HA 0.487 5.127 4.640 -0.000 0.000 0.251 2 D C 0.301 176.626 176.300 0.041 0.000 1.153 2 D CA -0.898 53.115 54.000 0.021 0.000 0.861 2 D CB 1.190 41.998 40.800 0.014 0.000 1.207 2 D HN 0.603 nan 8.370 nan 0.000 0.543 3 L N 2.704 123.970 121.223 0.071 0.000 2.769 3 L HA 0.105 4.445 4.340 -0.000 0.000 0.240 3 L C 2.007 178.972 176.870 0.158 0.000 1.163 3 L CA -0.063 54.867 54.840 0.150 0.000 0.962 3 L CB 0.115 42.344 42.059 0.283 0.000 1.258 3 L HN 0.333 nan 8.230 nan 0.000 0.513 4 S N 0.508 116.247 115.700 0.066 0.000 2.382 4 S HA -0.199 4.271 4.470 -0.000 0.000 0.228 4 S C 2.181 176.812 174.600 0.052 0.000 1.027 4 S CA 0.992 59.211 58.200 0.032 0.000 0.991 4 S CB -0.214 62.990 63.200 0.006 0.000 0.823 4 S HN 0.387 nan 8.310 nan 0.000 0.469 5 A N 1.761 124.617 122.820 0.060 0.000 1.877 5 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 5 A C 2.322 179.958 177.584 0.086 0.000 1.186 5 A CA 1.726 53.796 52.037 0.055 0.000 0.620 5 A CB -0.936 18.088 19.000 0.039 0.000 0.822 5 A HN 0.531 nan 8.150 nan 0.000 0.443 6 Q N -0.076 119.803 119.800 0.131 0.000 2.124 6 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 6 Q C 2.061 178.261 176.000 0.333 0.000 0.977 6 Q CA 1.482 57.395 55.803 0.184 0.000 0.850 6 Q CB -0.149 28.671 28.738 0.136 0.000 0.901 6 Q HN 0.438 nan 8.270 nan 0.000 0.429 7 K N 0.376 120.968 120.400 0.321 0.000 2.103 7 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 7 K C 2.011 178.654 176.600 0.073 0.000 1.048 7 K CA 1.232 57.575 56.287 0.094 0.000 0.930 7 K CB -0.174 32.229 32.500 -0.162 0.000 0.716 7 K HN 0.205 nan 8.250 nan 0.000 0.444 8 R N 0.839 121.379 120.500 0.067 0.000 2.066 8 R HA -0.040 4.300 4.340 -0.000 0.000 0.232 8 R C 2.441 178.778 176.300 0.061 0.000 1.131 8 R CA 0.886 57.013 56.100 0.045 0.000 0.955 8 R CB -0.193 30.127 30.300 0.033 0.000 0.851 8 R HN 0.071 nan 8.270 nan 0.000 0.432 9 L N 0.412 121.682 121.223 0.078 0.000 2.017 9 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 9 L C 2.771 179.691 176.870 0.084 0.000 1.073 9 L CA 1.336 56.217 54.840 0.068 0.000 0.745 9 L CB -0.589 41.505 42.059 0.058 0.000 0.894 9 L HN 0.320 nan 8.230 nan 0.000 0.432 10 A N 0.068 122.970 122.820 0.137 0.000 1.933 10 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 10 A C 2.513 180.168 177.584 0.119 0.000 1.175 10 A CA 1.724 53.857 52.037 0.159 0.000 0.628 10 A CB -0.673 18.520 19.000 0.322 0.000 0.814 10 A HN 0.412 nan 8.150 nan 0.000 0.444 11 A N -0.395 122.482 122.820 0.095 0.000 1.969 11 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 11 A C 1.807 179.419 177.584 0.048 0.000 1.169 11 A CA 2.067 54.140 52.037 0.059 0.000 0.635 11 A CB -0.542 18.478 19.000 0.034 0.000 0.810 11 A HN 0.600 nan 8.150 nan 0.000 0.445 12 D N -1.415 119.013 120.400 0.046 0.000 2.183 12 D HA -0.061 4.579 4.640 -0.000 0.000 0.205 12 D C 1.731 178.053 176.300 0.036 0.000 0.962 12 D CA 1.057 55.078 54.000 0.035 0.000 0.849 12 D CB 0.064 40.882 40.800 0.030 0.000 0.978 12 D HN 0.079 nan 8.370 nan 0.000 0.488 13 V N 0.164 120.104 119.914 0.043 0.000 2.379 13 V HA -0.078 4.042 4.120 -0.000 0.000 0.245 13 V C 1.955 178.073 176.094 0.041 0.000 1.044 13 V CA 1.316 63.640 62.300 0.039 0.000 1.036 13 V CB -0.230 31.617 31.823 0.040 0.000 0.664 13 V HN 0.299 nan 8.190 nan 0.000 0.453 14 L N -0.214 121.041 121.223 0.053 0.000 2.554 14 L HA 0.170 4.510 4.340 -0.000 0.000 0.226 14 L C 0.933 177.827 176.870 0.040 0.000 1.137 14 L CA 0.908 55.779 54.840 0.052 0.000 0.863 14 L CB -0.631 41.471 42.059 0.071 0.000 0.985 14 L HN 0.504 nan 8.230 nan 0.000 0.451 15 D N 0.294 120.715 120.400 0.036 0.000 2.927 15 D HA -0.175 4.465 4.640 -0.000 0.000 0.236 15 D C -0.829 175.487 176.300 0.027 0.000 1.163 15 D CA 0.232 54.248 54.000 0.027 0.000 0.801 15 D CB -0.226 40.587 40.800 0.022 0.000 0.975 15 D HN -0.049 nan 8.370 nan 0.000 0.413 16 V N 0.866 120.797 119.914 0.029 0.000 3.147 16 V HA 0.738 4.858 4.120 -0.000 0.000 0.299 16 V C 0.968 177.075 176.094 0.022 0.000 1.302 16 V CA -0.392 61.924 62.300 0.026 0.000 1.015 16 V CB 2.119 33.963 31.823 0.035 0.000 1.086 16 V HN 0.446 nan 8.190 nan 0.000 0.437 17 G N 1.568 110.377 108.800 0.015 0.000 2.432 17 G HA2 0.215 4.175 3.960 -0.000 0.000 0.239 17 G HA3 0.215 4.175 3.960 -0.000 0.000 0.239 17 G C 0.605 175.507 174.900 0.003 0.000 1.291 17 G CA -0.013 45.092 45.100 0.008 0.000 0.863 17 G HN 0.889 nan 8.290 nan 0.000 0.560 18 K N 1.198 121.594 120.400 -0.007 0.000 2.074 18 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 18 K C 2.130 178.705 176.600 -0.043 0.000 1.048 18 K CA 1.572 57.843 56.287 -0.028 0.000 0.926 18 K CB -0.035 32.444 32.500 -0.036 0.000 0.713 18 K HN 0.508 nan 8.250 nan 0.000 0.444 19 N N 0.589 119.273 118.700 -0.027 0.000 2.443 19 N HA -0.139 4.601 4.740 -0.000 0.000 0.184 19 N C 1.339 176.845 175.510 -0.007 0.000 1.037 19 N CA 0.845 53.880 53.050 -0.024 0.000 0.896 19 N CB 0.061 38.540 38.487 -0.014 0.000 0.959 19 N HN 0.242 nan 8.380 nan 0.000 0.442 20 R N 0.580 121.083 120.500 0.004 0.000 2.290 20 R HA 0.087 4.427 4.340 -0.000 0.000 0.197 20 R C 0.626 176.961 176.300 0.059 0.000 0.913 20 R CA -0.118 55.999 56.100 0.029 0.000 1.040 20 R CB 0.511 30.826 30.300 0.025 0.000 0.992 20 R HN 0.003 nan 8.270 nan 0.000 0.500 21 V N -0.632 119.303 119.914 0.035 0.000 2.614 21 V HA 0.225 4.345 4.120 -0.000 0.000 0.291 21 V C -0.937 175.219 176.094 0.102 0.000 1.049 21 V CA -0.642 61.707 62.300 0.083 0.000 1.038 21 V CB 0.930 32.788 31.823 0.058 0.000 0.980 21 V HN 0.283 nan 8.190 nan 0.000 0.481 22 W N 6.704 128.028 121.300 0.040 0.000 2.587 22 W HA 0.732 5.392 4.660 0.000 0.000 0.324 22 W C -1.683 175.039 176.519 0.338 0.000 1.040 22 W CA -1.190 56.199 57.345 0.072 0.000 1.222 22 W CB 1.842 31.340 29.460 0.063 0.000 1.381 22 W HN 0.527 nan 8.180 nan 0.000 0.483 23 F N 5.734 125.349 119.950 -0.559 0.000 2.426 23 F HA 0.203 4.730 4.527 -0.000 0.000 0.348 23 F C 0.567 175.631 175.800 -1.227 0.000 1.124 23 F CA -1.831 55.794 58.000 -0.624 0.000 1.008 23 F CB 0.821 39.617 39.000 -0.340 0.000 1.139 23 F HN 0.322 nan 8.300 nan 0.000 0.452 24 N N 5.597 123.659 118.700 -1.065 0.000 2.414 24 N HA 0.007 4.747 4.740 -0.000 0.000 0.268 24 N C -1.784 173.462 175.510 -0.440 0.000 1.286 24 N CA -0.990 51.472 53.050 -0.981 0.000 0.896 24 N CB 1.166 39.452 38.487 -0.335 0.000 1.093 24 N HN 0.212 nan 8.380 nan 0.000 0.480 25 P HA -0.104 nan 4.420 nan 0.000 0.219 25 P C 0.354 177.604 177.300 -0.084 0.000 1.146 25 P CA 1.291 64.303 63.100 -0.148 0.000 0.808 25 P CB 0.300 31.958 31.700 -0.070 0.000 0.779 26 E N -0.842 119.320 120.200 -0.064 0.000 2.358 26 E HA -0.024 4.326 4.350 -0.000 0.000 0.195 26 E C 0.974 177.547 176.600 -0.046 0.000 1.010 26 E CA 0.490 56.872 56.400 -0.030 0.000 0.856 26 E CB -0.080 29.623 29.700 0.005 0.000 0.795 26 E HN 0.273 nan 8.360 nan 0.000 0.504 27 R N 0.735 121.187 120.500 -0.081 0.000 2.865 27 R HA 0.182 4.522 4.340 -0.000 0.000 0.370 27 R C 0.970 177.204 176.300 -0.110 0.000 1.168 27 R CA -0.085 55.962 56.100 -0.087 0.000 1.058 27 R CB 0.366 30.611 30.300 -0.090 0.000 1.419 27 R HN 0.162 nan 8.270 nan 0.000 0.580 28 Q N 0.129 119.878 119.800 -0.086 0.000 2.050 28 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 28 Q C 2.106 178.065 176.000 -0.068 0.000 0.980 28 Q CA 1.795 57.555 55.803 -0.072 0.000 0.840 28 Q CB -0.043 28.671 28.738 -0.041 0.000 0.898 28 Q HN 0.529 nan 8.270 nan 0.000 0.424 29 G N 1.252 110.019 108.800 -0.054 0.000 2.442 29 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.219 29 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.219 29 G C 0.979 175.844 174.900 -0.059 0.000 1.141 29 G CA 1.112 46.185 45.100 -0.046 0.000 0.763 29 G HN 0.258 nan 8.290 nan 0.000 0.554 30 D N 0.563 120.919 120.400 -0.072 0.000 2.117 30 D HA -0.037 4.603 4.640 -0.000 0.000 0.198 30 D C 2.545 178.777 176.300 -0.113 0.000 0.982 30 D CA 0.524 54.475 54.000 -0.081 0.000 0.828 30 D CB -0.052 40.701 40.800 -0.079 0.000 0.967 30 D HN 0.385 nan 8.370 nan 0.000 0.464 31 I N 1.145 121.618 120.570 -0.161 0.000 2.546 31 I HA -0.135 4.035 4.170 -0.000 0.000 0.255 31 I C 2.452 178.477 176.117 -0.153 0.000 1.163 31 I CA 0.393 61.549 61.300 -0.241 0.000 1.457 31 I CB -0.120 37.619 38.000 -0.435 0.000 1.092 31 I HN -0.116 nan 8.210 nan 0.000 0.434 32 A N 0.542 123.306 122.820 -0.094 0.000 1.969 32 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 32 A C 1.798 179.356 177.584 -0.044 0.000 1.169 32 A CA 1.722 53.730 52.037 -0.049 0.000 0.635 32 A CB -0.376 18.604 19.000 -0.034 0.000 0.810 32 A HN 0.314 nan 8.150 nan 0.000 0.445 33 D N 0.058 120.426 120.400 -0.053 0.000 2.355 33 D HA 0.207 4.847 4.640 -0.000 0.000 0.218 33 D C 0.761 177.033 176.300 -0.046 0.000 1.004 33 D CA 0.782 54.757 54.000 -0.042 0.000 0.880 33 D CB -0.183 40.594 40.800 -0.039 0.000 0.911 33 D HN 0.381 nan 8.370 nan 0.000 0.528 34 A N 1.277 124.058 122.820 -0.066 0.000 2.444 34 A HA 0.140 4.460 4.320 -0.000 0.000 0.287 34 A C 1.125 178.685 177.584 -0.040 0.000 1.195 34 A CA -0.107 51.891 52.037 -0.065 0.000 0.858 34 A CB -0.085 18.851 19.000 -0.106 0.000 1.117 34 A HN -0.030 nan 8.150 nan 0.000 0.521 35 I N 1.927 122.481 120.570 -0.027 0.000 2.681 35 I HA 0.007 4.177 4.170 -0.000 0.000 0.247 35 I C 1.778 177.890 176.117 -0.008 0.000 1.091 35 I CA 1.655 62.947 61.300 -0.014 0.000 1.442 35 I CB -1.420 36.573 38.000 -0.011 0.000 1.219 35 I HN 0.672 nan 8.210 nan 0.000 0.451 36 T N -1.073 113.475 114.554 -0.010 0.000 2.847 36 T HA 0.304 4.654 4.350 -0.000 0.000 0.279 36 T C 1.186 175.884 174.700 -0.004 0.000 0.984 36 T CA -0.456 61.641 62.100 -0.005 0.000 0.988 36 T CB 1.585 70.450 68.868 -0.005 0.000 1.040 36 T HN 0.053 nan 8.240 nan 0.000 0.528 37 R N -0.073 120.428 120.500 0.002 0.000 2.115 37 R HA -0.046 4.294 4.340 -0.000 0.000 0.230 37 R C 2.372 178.673 176.300 0.002 0.000 1.111 37 R CA 1.295 57.398 56.100 0.006 0.000 0.976 37 R CB -0.298 30.008 30.300 0.010 0.000 0.870 37 R HN 0.778 nan 8.270 nan 0.000 0.445 38 E N 1.123 121.322 120.200 -0.001 0.000 2.077 38 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 38 E C 1.157 177.751 176.600 -0.010 0.000 0.989 38 E CA 1.562 57.960 56.400 -0.004 0.000 0.800 38 E CB -0.104 29.594 29.700 -0.004 0.000 0.746 38 E HN 0.163 nan 8.360 nan 0.000 0.452 39 D N -0.475 119.916 120.400 -0.016 0.000 2.144 39 D HA -0.129 4.511 4.640 -0.000 0.000 0.199 39 D C 1.973 178.250 176.300 -0.038 0.000 0.984 39 D CA 1.173 55.156 54.000 -0.028 0.000 0.834 39 D CB -0.185 40.595 40.800 -0.033 0.000 0.955 39 D HN 0.136 nan 8.370 nan 0.000 0.465 40 V N 1.031 120.926 119.914 -0.032 0.000 2.307 40 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 40 V C 2.440 178.522 176.094 -0.019 0.000 1.045 40 V CA 1.504 63.782 62.300 -0.037 0.000 1.024 40 V CB -0.361 31.455 31.823 -0.011 0.000 0.651 40 V HN 0.127 nan 8.190 nan 0.000 0.449 41 R N -0.062 120.436 120.500 -0.003 0.000 2.127 41 R HA -0.240 4.100 4.340 -0.000 0.000 0.238 41 R C 2.316 178.616 176.300 0.000 0.000 1.134 41 R CA 1.836 57.939 56.100 0.006 0.000 0.975 41 R CB -0.305 30.000 30.300 0.007 0.000 0.865 41 R HN 0.664 nan 8.270 nan 0.000 0.447 42 E N 1.138 121.333 120.200 -0.009 0.000 2.051 42 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 42 E C 1.827 178.418 176.600 -0.015 0.000 0.991 42 E CA 0.947 57.340 56.400 -0.011 0.000 0.799 42 E CB -0.021 29.669 29.700 -0.017 0.000 0.748 42 E HN 0.258 nan 8.360 nan 0.000 0.449 43 L N 0.111 121.315 121.223 -0.033 0.000 2.275 43 L HA -0.114 4.226 4.340 -0.000 0.000 0.215 43 L C 2.269 179.132 176.870 -0.012 0.000 1.119 43 L CA 0.233 55.045 54.840 -0.046 0.000 0.790 43 L CB -0.025 41.969 42.059 -0.109 0.000 0.919 43 L HN 0.134 nan 8.230 nan 0.000 0.443 44 V N -0.483 119.434 119.914 0.005 0.000 2.323 44 V HA -0.243 3.877 4.120 -0.000 0.000 0.244 44 V C 2.014 178.132 176.094 0.039 0.000 1.041 44 V CA 1.741 64.064 62.300 0.039 0.000 1.025 44 V CB -0.405 31.443 31.823 0.041 0.000 0.656 44 V HN 0.403 nan 8.190 nan 0.000 0.451 45 D N 0.146 120.560 120.400 0.023 0.000 2.144 45 D HA -0.163 4.477 4.640 -0.000 0.000 0.199 45 D C 2.131 178.445 176.300 0.024 0.000 0.984 45 D CA 1.172 55.184 54.000 0.021 0.000 0.834 45 D CB -0.214 40.594 40.800 0.012 0.000 0.955 45 D HN 0.552 nan 8.370 nan 0.000 0.465 46 E N -0.355 119.857 120.200 0.021 0.000 2.418 46 E HA 0.062 4.412 4.350 -0.000 0.000 0.197 46 E C 1.331 177.960 176.600 0.048 0.000 1.026 46 E CA 0.557 56.972 56.400 0.024 0.000 0.862 46 E CB 0.109 29.816 29.700 0.011 0.000 0.799 46 E HN 0.334 nan 8.360 nan 0.000 0.518 47 G N 0.564 109.404 108.800 0.066 0.000 2.176 47 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.253 47 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.253 47 G C 1.045 176.065 174.900 0.199 0.000 0.979 47 G CA 0.404 45.572 45.100 0.113 0.000 0.641 47 G HN 0.430 nan 8.290 nan 0.000 0.530 48 A N -0.619 122.278 122.820 0.127 0.000 1.969 48 A HA 0.497 4.817 4.320 -0.000 0.000 0.218 48 A C 1.199 178.855 177.584 0.119 0.000 1.169 48 A CA 1.335 53.428 52.037 0.093 0.000 0.635 48 A CB 0.009 18.987 19.000 -0.037 0.000 0.810 48 A HN 0.794 nan 8.150 nan 0.000 0.445 49 I N -0.117 120.531 120.570 0.130 0.000 2.378 49 I HA 0.361 4.531 4.170 -0.000 0.000 0.291 49 I C -0.469 175.831 176.117 0.304 0.000 0.992 49 I CA -0.264 61.162 61.300 0.210 0.000 1.154 49 I CB 1.649 39.685 38.000 0.060 0.000 1.315 49 I HN 0.328 nan 8.210 nan 0.000 0.448 50 Q N 3.748 123.812 119.800 0.439 0.000 2.553 50 Q HA 0.764 5.104 4.340 -0.000 0.000 0.293 50 Q C -1.242 174.903 176.000 0.242 0.000 1.038 50 Q CA -0.998 54.977 55.803 0.287 0.000 0.777 50 Q CB 2.867 31.730 28.738 0.208 0.000 1.487 50 Q HN 0.734 nan 8.270 nan 0.000 0.426 51 A N 1.581 124.476 122.820 0.126 0.000 2.273 51 A HA 0.506 4.826 4.320 -0.000 0.000 0.315 51 A C -0.771 176.836 177.584 0.038 0.000 1.256 51 A CA -0.486 51.606 52.037 0.091 0.000 0.851 51 A CB 0.654 19.693 19.000 0.066 0.000 1.172 51 A HN 0.556 nan 8.150 nan 0.000 0.508 52 K N 1.646 122.068 120.400 0.037 0.000 2.380 52 K HA 0.132 4.452 4.320 -0.000 0.000 0.267 52 K C -0.379 176.217 176.600 -0.008 0.000 0.990 52 K CA 0.234 56.517 56.287 -0.008 0.000 0.946 52 K CB 0.344 32.850 32.500 0.009 0.000 0.937 52 K HN 0.697 nan 8.250 nan 0.000 0.491 53 D N 2.374 122.760 120.400 -0.024 0.000 2.302 53 D HA 0.055 4.695 4.640 -0.000 0.000 0.248 53 D C -0.403 175.891 176.300 -0.010 0.000 1.094 53 D CA -0.074 53.916 54.000 -0.017 0.000 0.897 53 D CB 0.951 41.736 40.800 -0.025 0.000 1.200 53 D HN 0.393 nan 8.370 nan 0.000 0.429 54 K N 0.523 120.920 120.400 -0.005 0.000 2.143 54 K HA 0.331 4.651 4.320 -0.000 0.000 0.272 54 K C 0.208 176.805 176.600 -0.005 0.000 1.001 54 K CA -0.890 55.396 56.287 -0.003 0.000 0.915 54 K CB 1.553 34.053 32.500 0.001 0.000 1.047 54 K HN 0.257 nan 8.250 nan 0.000 0.458 55 K N 0.513 120.911 120.400 -0.004 0.000 2.107 55 K HA 0.459 4.779 4.320 -0.000 0.000 0.251 55 K C -0.366 176.232 176.600 -0.003 0.000 1.012 55 K CA -0.819 55.465 56.287 -0.004 0.000 0.920 55 K CB 1.193 33.691 32.500 -0.004 0.000 1.033 55 K HN 0.741 nan 8.250 nan 0.000 0.478 56 G N 1.181 109.979 108.800 -0.003 0.000 2.719 56 G HA2 0.213 4.173 3.960 -0.000 0.000 0.298 56 G HA3 0.213 4.173 3.960 -0.000 0.000 0.298 56 G C -1.411 173.488 174.900 -0.002 0.000 1.433 56 G CA -0.973 44.125 45.100 -0.002 0.000 1.034 56 G HN 0.578 nan 8.290 nan 0.000 0.517 57 N N 1.106 119.806 118.700 -0.001 0.000 2.440 57 N HA 0.166 4.906 4.740 -0.000 0.000 0.265 57 N C 0.614 176.124 175.510 -0.000 0.000 1.239 57 N CA 0.193 53.243 53.050 -0.000 0.000 0.909 57 N CB 0.967 39.455 38.487 0.001 0.000 1.066 57 N HN 0.368 nan 8.380 nan 0.000 0.474 58 S N 2.198 117.897 115.700 -0.001 0.000 2.537 58 S HA 0.081 4.551 4.470 -0.000 0.000 0.286 58 S C 1.242 175.842 174.600 0.000 0.000 1.299 58 S CA -0.183 58.016 58.200 -0.001 0.000 1.067 58 S CB 0.934 64.133 63.200 -0.001 0.000 0.864 58 S HN 0.423 nan 8.310 nan 0.000 0.494 59 R N 1.781 122.282 120.500 0.000 0.000 2.507 59 R HA 0.140 4.480 4.340 -0.000 0.000 0.298 59 R C 1.932 178.232 176.300 0.001 0.000 0.999 59 R CA -0.037 56.063 56.100 0.001 0.000 1.082 59 R CB 0.042 30.343 30.300 0.001 0.000 1.246 59 R HN 0.797 nan 8.270 nan 0.000 0.553 60 G N 1.439 110.239 108.800 0.000 0.000 2.453 60 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.215 60 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.215 60 G C 1.374 176.275 174.900 0.001 0.000 1.201 60 G CA 0.263 45.363 45.100 -0.000 0.000 0.784 60 G HN 0.239 nan 8.290 nan 0.000 0.545 61 R N 0.713 121.214 120.500 0.002 0.000 2.159 61 R HA 0.043 4.383 4.340 -0.000 0.000 0.237 61 R C 2.881 179.185 176.300 0.007 0.000 1.131 61 R CA 0.985 57.088 56.100 0.005 0.000 0.982 61 R CB -0.317 29.986 30.300 0.005 0.000 0.868 61 R HN 0.370 nan 8.270 nan 0.000 0.453 62 A N 1.487 124.311 122.820 0.006 0.000 1.854 62 A HA -0.129 4.191 4.320 -0.000 0.000 0.214 62 A C 2.089 179.678 177.584 0.008 0.000 1.192 62 A CA 0.981 53.022 52.037 0.007 0.000 0.611 62 A CB -0.319 18.684 19.000 0.006 0.000 0.832 62 A HN 0.181 nan 8.150 nan 0.000 0.442 63 R N -0.502 120.000 120.500 0.005 0.000 2.103 63 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 63 R C 2.214 178.516 176.300 0.004 0.000 1.142 63 R CA 1.673 57.776 56.100 0.003 0.000 0.960 63 R CB -0.351 29.949 30.300 0.000 0.000 0.858 63 R HN 0.714 nan 8.270 nan 0.000 0.439 64 E N 0.350 120.553 120.200 0.004 0.000 2.110 64 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 64 E C 2.145 178.752 176.600 0.013 0.000 0.988 64 E CA 0.967 57.370 56.400 0.004 0.000 0.804 64 E CB 0.063 29.765 29.700 0.004 0.000 0.745 64 E HN 0.189 nan 8.360 nan 0.000 0.458 65 R N 0.398 120.908 120.500 0.017 0.000 2.073 65 R HA -0.133 4.207 4.340 -0.000 0.000 0.229 65 R C 2.140 178.457 176.300 0.028 0.000 1.120 65 R CA 1.401 57.517 56.100 0.026 0.000 0.967 65 R CB 0.021 30.334 30.300 0.023 0.000 0.862 65 R HN 0.208 nan 8.270 nan 0.000 0.436 66 Q N 0.103 119.915 119.800 0.020 0.000 2.226 66 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 66 Q C 1.888 177.901 176.000 0.021 0.000 0.975 66 Q CA 1.456 57.270 55.803 0.019 0.000 0.866 66 Q CB 0.096 28.841 28.738 0.012 0.000 0.915 66 Q HN 0.336 nan 8.270 nan 0.000 0.440 67 K N 0.666 121.076 120.400 0.016 0.000 1.973 67 K HA -0.091 4.229 4.320 -0.000 0.000 0.210 67 K C 2.038 178.656 176.600 0.030 0.000 1.045 67 K CA 0.885 57.179 56.287 0.011 0.000 0.937 67 K CB -0.007 32.486 32.500 -0.011 0.000 0.721 67 K HN 0.032 nan 8.250 nan 0.000 0.438 68 K N 0.989 121.412 120.400 0.039 0.000 2.074 68 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 68 K C 2.148 178.798 176.600 0.084 0.000 1.048 68 K CA 1.446 57.780 56.287 0.078 0.000 0.926 68 K CB -0.273 32.296 32.500 0.115 0.000 0.713 68 K HN 0.212 nan 8.250 nan 0.000 0.444 69 R N 0.307 120.846 120.500 0.066 0.000 2.092 69 R HA -0.013 4.327 4.340 -0.000 0.000 0.231 69 R C 2.392 178.710 176.300 0.029 0.000 1.119 69 R CA 1.020 57.151 56.100 0.052 0.000 0.970 69 R CB -0.329 29.996 30.300 0.041 0.000 0.864 69 R HN 0.191 nan 8.270 nan 0.000 0.440 70 A N 0.215 123.056 122.820 0.035 0.000 2.015 70 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 70 A C 1.722 179.327 177.584 0.035 0.000 1.163 70 A CA 0.854 52.908 52.037 0.029 0.000 0.646 70 A CB -0.417 18.603 19.000 0.033 0.000 0.806 70 A HN 0.412 nan 8.150 nan 0.000 0.448 71 Y N -0.224 120.004 120.300 -0.121 0.000 2.511 71 Y HA 0.308 4.858 4.550 -0.000 0.000 0.279 71 Y C 1.556 177.308 175.900 -0.247 0.000 1.157 71 Y CA 0.478 58.455 58.100 -0.205 0.000 1.300 71 Y CB 0.020 38.298 38.460 -0.304 0.000 1.052 71 Y HN 0.441 nan 8.280 nan 0.000 0.529 72 G N -0.720 107.967 108.800 -0.190 0.000 2.179 72 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.220 72 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.220 72 G C -0.110 174.866 174.900 0.126 0.000 0.990 72 G CA 0.125 45.157 45.100 -0.113 0.000 0.646 72 G HN 0.419 nan 8.290 nan 0.000 0.517 73 H N -0.353 118.736 119.070 0.031 0.000 2.517 73 H HA 0.655 5.211 4.556 -0.000 0.000 0.346 73 H C 1.370 176.721 175.328 0.037 0.000 1.222 73 H CA 0.176 56.253 56.048 0.048 0.000 1.314 73 H CB 0.507 30.332 29.762 0.106 0.000 1.609 73 H HN 0.335 nan 8.280 nan 0.000 0.571 74 Q N -0.834 119.061 119.800 0.158 0.000 2.452 74 Q HA -0.221 4.119 4.340 -0.000 0.000 0.248 74 Q C -0.172 175.863 176.000 0.058 0.000 0.874 74 Q CA 1.122 56.976 55.803 0.085 0.000 1.208 74 Q CB -0.935 27.855 28.738 0.086 0.000 1.569 74 Q HN 0.547 nan 8.270 nan 0.000 0.579 75 K N 0.213 120.647 120.400 0.057 0.000 2.699 75 K HA 0.262 4.582 4.320 -0.000 0.000 0.210 75 K C 0.753 177.367 176.600 0.024 0.000 1.076 75 K CA 0.244 56.553 56.287 0.036 0.000 1.109 75 K CB 0.893 33.414 32.500 0.035 0.000 0.862 75 K HN 0.262 nan 8.250 nan 0.000 0.470 76 G N 0.316 109.127 108.800 0.019 0.000 2.684 76 G HA2 0.155 4.115 3.960 -0.000 0.000 0.255 76 G HA3 0.155 4.115 3.960 -0.000 0.000 0.255 76 G C 1.045 175.949 174.900 0.007 0.000 1.219 76 G CA -0.017 45.088 45.100 0.008 0.000 0.901 76 G HN 0.220 nan 8.290 nan 0.000 0.548 77 A N -0.411 122.411 122.820 0.003 0.000 1.972 77 A HA 0.077 4.397 4.320 -0.000 0.000 0.219 77 A C 2.420 180.006 177.584 0.004 0.000 1.169 77 A CA 2.083 54.122 52.037 0.003 0.000 0.635 77 A CB -0.655 18.346 19.000 0.001 0.000 0.810 77 A HN 1.128 nan 8.150 nan 0.000 0.446 78 G N -1.684 107.118 108.800 0.003 0.000 2.848 78 G HA2 0.184 4.144 3.960 -0.000 0.000 0.208 78 G HA3 0.184 4.144 3.960 -0.000 0.000 0.208 78 G C 1.188 176.092 174.900 0.006 0.000 1.152 78 G CA 0.949 46.051 45.100 0.004 0.000 0.789 78 G HN 0.462 nan 8.290 nan 0.000 0.531 79 S N -0.583 115.122 115.700 0.008 0.000 2.524 79 S HA 0.196 4.666 4.470 -0.000 0.000 0.222 79 S C 1.049 175.656 174.600 0.011 0.000 1.040 79 S CA -0.512 57.695 58.200 0.011 0.000 0.915 79 S CB 0.520 63.730 63.200 0.016 0.000 0.831 79 S HN 0.325 nan 8.310 nan 0.000 0.492 80 R N 1.509 122.014 120.500 0.009 0.000 2.347 80 R HA 0.287 4.627 4.340 -0.000 0.000 0.304 80 R C 0.546 176.850 176.300 0.007 0.000 1.072 80 R CA 0.032 56.137 56.100 0.008 0.000 0.980 80 R CB 0.526 30.830 30.300 0.008 0.000 0.986 80 R HN -0.060 nan 8.270 nan 0.000 0.448 81 K N 1.222 121.626 120.400 0.007 0.000 2.387 81 K HA 0.168 4.488 4.320 -0.000 0.000 0.197 81 K C 0.576 177.179 176.600 0.005 0.000 1.127 81 K CA 0.442 56.732 56.287 0.006 0.000 0.950 81 K CB 0.778 33.282 32.500 0.006 0.000 1.017 81 K HN 0.692 nan 8.250 nan 0.000 0.519 82 G N 0.752 109.555 108.800 0.006 0.000 2.451 82 G HA2 0.297 4.257 3.960 -0.000 0.000 0.303 82 G HA3 0.297 4.257 3.960 -0.000 0.000 0.303 82 G C -0.831 174.071 174.900 0.005 0.000 1.166 82 G CA -0.393 44.710 45.100 0.005 0.000 0.884 82 G HN 0.056 nan 8.290 nan 0.000 0.514 83 K N 0.210 120.612 120.400 0.004 0.000 2.286 83 K HA 0.370 4.690 4.320 -0.000 0.000 0.256 83 K C 1.539 178.141 176.600 0.004 0.000 0.999 83 K CA 0.693 56.982 56.287 0.003 0.000 0.908 83 K CB 0.627 33.128 32.500 0.002 0.000 0.981 83 K HN 0.396 nan 8.250 nan 0.000 0.500 84 A N 2.264 125.086 122.820 0.004 0.000 1.851 84 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 84 A C 2.083 179.671 177.584 0.007 0.000 1.195 84 A CA 2.171 54.211 52.037 0.005 0.000 0.622 84 A CB -1.613 17.389 19.000 0.004 0.000 0.831 84 A HN 0.879 nan 8.150 nan 0.000 0.444 85 G N -1.066 107.737 108.800 0.005 0.000 2.501 85 G HA2 0.043 4.003 3.960 -0.000 0.000 0.220 85 G HA3 0.043 4.003 3.960 -0.000 0.000 0.220 85 G C 1.482 176.387 174.900 0.008 0.000 1.114 85 G CA 1.428 46.533 45.100 0.007 0.000 0.757 85 G HN 0.837 nan 8.290 nan 0.000 0.559 86 A N 0.532 123.356 122.820 0.007 0.000 1.935 86 A HA 0.197 4.517 4.320 -0.000 0.000 0.214 86 A C 2.388 179.977 177.584 0.009 0.000 1.178 86 A CA 0.950 52.992 52.037 0.007 0.000 0.640 86 A CB -0.201 18.802 19.000 0.006 0.000 0.825 86 A HN 0.307 nan 8.150 nan 0.000 0.447 87 R N -1.078 119.428 120.500 0.009 0.000 2.115 87 R HA -0.015 4.325 4.340 -0.000 0.000 0.230 87 R C 0.707 177.013 176.300 0.011 0.000 1.111 87 R CA 1.234 57.340 56.100 0.010 0.000 0.976 87 R CB 0.042 30.347 30.300 0.009 0.000 0.870 87 R HN 0.623 nan 8.270 nan 0.000 0.445 88 Q N 0.620 120.427 119.800 0.013 0.000 2.334 88 Q HA 0.093 4.433 4.340 -0.000 0.000 0.249 88 Q C -1.569 174.444 176.000 0.020 0.000 0.909 88 Q CA -0.357 55.455 55.803 0.016 0.000 0.823 88 Q CB 1.265 30.013 28.738 0.016 0.000 1.353 88 Q HN 0.108 nan 8.270 nan 0.000 0.433 89 N N 2.065 120.778 118.700 0.023 0.000 2.452 89 N HA -0.045 4.695 4.740 -0.000 0.000 0.266 89 N C 0.953 176.488 175.510 0.041 0.000 1.209 89 N CA 0.744 53.810 53.050 0.028 0.000 0.929 89 N CB 0.953 39.457 38.487 0.028 0.000 1.063 89 N HN 0.769 nan 8.380 nan 0.000 0.472 90 S N 4.377 120.101 115.700 0.040 0.000 2.368 90 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 90 S C 1.744 176.403 174.600 0.099 0.000 1.030 90 S CA 0.639 58.874 58.200 0.057 0.000 0.999 90 S CB -0.135 63.083 63.200 0.030 0.000 0.844 90 S HN 0.594 nan 8.310 nan 0.000 0.459 91 K N 1.309 121.759 120.400 0.082 0.000 2.063 91 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 91 K C 2.145 178.852 176.600 0.179 0.000 1.048 91 K CA 1.722 58.086 56.287 0.129 0.000 0.928 91 K CB -0.371 32.175 32.500 0.077 0.000 0.713 91 K HN 0.618 nan 8.250 nan 0.000 0.442 92 E N 0.167 120.431 120.200 0.107 0.000 2.106 92 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 92 E C 1.697 178.339 176.600 0.070 0.000 0.984 92 E CA 1.279 57.725 56.400 0.077 0.000 0.806 92 E CB -0.057 29.670 29.700 0.046 0.000 0.750 92 E HN 0.304 nan 8.360 nan 0.000 0.458 93 D N 0.251 120.703 120.400 0.087 0.000 2.117 93 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 93 D C 1.561 177.919 176.300 0.096 0.000 0.987 93 D CA 0.967 55.011 54.000 0.073 0.000 0.829 93 D CB -0.178 40.668 40.800 0.077 0.000 0.961 93 D HN 0.320 nan 8.370 nan 0.000 0.460 94 W N 1.609 122.900 121.300 -0.015 0.000 2.363 94 W HA -0.146 4.514 4.660 -0.000 0.000 0.296 94 W C 1.475 177.982 176.519 -0.020 0.000 1.212 94 W CA 1.188 58.520 57.345 -0.020 0.000 1.260 94 W CB -0.167 29.279 29.460 -0.024 0.000 1.131 94 W HN 0.064 nan 8.180 nan 0.000 0.530 95 E N 0.347 120.470 120.200 -0.129 0.000 2.047 95 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 95 E C 2.390 178.841 176.600 -0.248 0.000 0.987 95 E CA 1.697 57.950 56.400 -0.244 0.000 0.799 95 E CB -0.605 29.075 29.700 -0.034 0.000 0.752 95 E HN 0.069 nan 8.360 nan 0.000 0.449 96 S N 0.401 116.020 115.700 -0.134 0.000 2.353 96 S HA -0.199 4.271 4.470 -0.000 0.000 0.222 96 S C 1.946 176.453 174.600 -0.155 0.000 1.035 96 S CA 1.304 59.440 58.200 -0.108 0.000 1.025 96 S CB -0.013 63.156 63.200 -0.051 0.000 0.902 96 S HN 0.137 nan 8.310 nan 0.000 0.440 97 R N 0.305 120.696 120.500 -0.182 0.000 2.082 97 R HA 0.012 4.352 4.340 -0.000 0.000 0.228 97 R C 2.301 178.410 176.300 -0.319 0.000 1.140 97 R CA 1.611 57.593 56.100 -0.197 0.000 0.920 97 R CB -0.691 29.531 30.300 -0.129 0.000 0.828 97 R HN 0.352 nan 8.270 nan 0.000 0.430 98 I N 1.498 121.697 120.570 -0.619 0.000 2.381 98 I HA -0.307 3.863 4.170 -0.000 0.000 0.255 98 I C 2.095 177.960 176.117 -0.419 0.000 1.140 98 I CA 1.570 62.448 61.300 -0.703 0.000 1.404 98 I CB -0.444 36.730 38.000 -1.377 0.000 1.075 98 I HN 0.236 nan 8.210 nan 0.000 0.433 99 R N -0.014 120.289 120.500 -0.328 0.000 2.062 99 R HA -0.072 4.268 4.340 -0.000 0.000 0.229 99 R C 2.341 178.563 176.300 -0.129 0.000 1.128 99 R CA 1.390 57.377 56.100 -0.189 0.000 0.960 99 R CB -0.358 29.858 30.300 -0.141 0.000 0.855 99 R HN 0.361 nan 8.270 nan 0.000 0.432 100 A N 1.232 123.976 122.820 -0.127 0.000 1.908 100 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 100 A C 2.034 179.571 177.584 -0.078 0.000 1.181 100 A CA 1.422 53.409 52.037 -0.084 0.000 0.627 100 A CB -0.447 18.508 19.000 -0.077 0.000 0.818 100 A HN 0.358 nan 8.150 nan 0.000 0.445 101 Q N -0.986 118.747 119.800 -0.112 0.000 2.119 101 Q HA -0.112 4.228 4.340 -0.000 0.000 0.201 101 Q C 2.267 178.221 176.000 -0.077 0.000 0.972 101 Q CA 1.357 57.100 55.803 -0.100 0.000 0.847 101 Q CB -0.131 28.542 28.738 -0.109 0.000 0.903 101 Q HN 0.626 nan 8.270 nan 0.000 0.433 102 R N -0.404 120.039 120.500 -0.094 0.000 2.193 102 R HA -0.009 4.331 4.340 -0.000 0.000 0.213 102 R C 2.088 178.444 176.300 0.094 0.000 1.055 102 R CA 1.213 57.310 56.100 -0.006 0.000 0.995 102 R CB 0.067 30.339 30.300 -0.046 0.000 0.893 102 R HN 0.174 nan 8.270 nan 0.000 0.459 103 T N 0.868 115.441 114.554 0.032 0.000 2.770 103 T HA -0.101 4.249 4.350 -0.000 0.000 0.263 103 T C 1.653 176.382 174.700 0.048 0.000 1.039 103 T CA 1.145 63.269 62.100 0.041 0.000 1.142 103 T CB -0.028 68.843 68.868 0.005 0.000 0.868 103 T HN 0.038 nan 8.240 nan 0.000 0.435 104 K N 1.505 121.919 120.400 0.023 0.000 2.026 104 K HA 0.069 4.389 4.320 -0.000 0.000 0.208 104 K C 2.039 178.675 176.600 0.060 0.000 1.048 104 K CA 1.305 57.603 56.287 0.018 0.000 0.929 104 K CB -0.821 31.668 32.500 -0.019 0.000 0.713 104 K HN 0.282 nan 8.250 nan 0.000 0.439 105 L N -0.042 121.244 121.223 0.105 0.000 2.191 105 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 105 L C 2.702 179.787 176.870 0.358 0.000 1.103 105 L CA 1.114 56.089 54.840 0.225 0.000 0.769 105 L CB -0.301 41.890 42.059 0.220 0.000 0.908 105 L HN 0.228 nan 8.230 nan 0.000 0.438 106 R N 0.170 120.840 120.500 0.284 0.000 2.062 106 R HA -0.138 4.202 4.340 -0.000 0.000 0.229 106 R C 2.186 178.497 176.300 0.019 0.000 1.128 106 R CA 1.319 57.496 56.100 0.128 0.000 0.960 106 R CB -0.003 30.365 30.300 0.113 0.000 0.855 106 R HN 0.390 nan 8.270 nan 0.000 0.432 107 E N 0.530 120.752 120.200 0.037 0.000 2.038 107 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 107 E C 1.995 178.598 176.600 0.005 0.000 1.000 107 E CA 1.405 57.811 56.400 0.010 0.000 0.803 107 E CB -0.188 29.519 29.700 0.012 0.000 0.750 107 E HN 0.309 nan 8.360 nan 0.000 0.448 108 L N 0.512 121.752 121.223 0.029 0.000 2.261 108 L HA -0.169 4.171 4.340 -0.000 0.000 0.216 108 L C 2.660 179.538 176.870 0.014 0.000 1.114 108 L CA 0.882 55.739 54.840 0.028 0.000 0.777 108 L CB -0.357 41.732 42.059 0.051 0.000 0.910 108 L HN 0.090 nan 8.230 nan 0.000 0.440 109 R N 0.245 120.734 120.500 -0.018 0.000 2.080 109 R HA -0.097 4.243 4.340 -0.000 0.000 0.222 109 R C 1.519 177.760 176.300 -0.098 0.000 1.107 109 R CA 1.247 57.288 56.100 -0.097 0.000 0.980 109 R CB 0.096 30.198 30.300 -0.330 0.000 0.879 109 R HN 0.231 nan 8.270 nan 0.000 0.439 110 D N 0.256 120.603 120.400 -0.089 0.000 2.312 110 D HA -0.128 4.512 4.640 -0.000 0.000 0.211 110 D C 1.218 177.493 176.300 -0.042 0.000 0.964 110 D CA 0.858 54.817 54.000 -0.069 0.000 0.877 110 D CB 0.104 40.869 40.800 -0.058 0.000 0.924 110 D HN 0.376 nan 8.370 nan 0.000 0.515 111 E N -0.476 119.705 120.200 -0.030 0.000 2.489 111 E HA 0.058 4.408 4.350 -0.000 0.000 0.193 111 E C 1.232 177.822 176.600 -0.017 0.000 1.057 111 E CA 0.515 56.903 56.400 -0.019 0.000 0.866 111 E CB 0.057 29.751 29.700 -0.011 0.000 0.916 111 E HN 0.240 nan 8.360 nan 0.000 0.500 112 G N 0.312 109.099 108.800 -0.022 0.000 2.267 112 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.257 112 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.257 112 G C 1.128 176.025 174.900 -0.005 0.000 0.998 112 G CA 0.851 45.941 45.100 -0.016 0.000 0.620 112 G HN 0.384 nan 8.290 nan 0.000 0.529 113 T N 0.657 115.211 114.554 0.000 0.000 2.624 113 T HA -0.013 4.337 4.350 -0.000 0.000 0.268 113 T C 1.249 175.962 174.700 0.022 0.000 1.041 113 T CA 1.440 63.546 62.100 0.010 0.000 1.159 113 T CB -0.066 68.809 68.868 0.012 0.000 0.863 113 T HN 0.429 nan 8.240 nan 0.000 0.434 114 L N 1.895 123.138 121.223 0.033 0.000 2.307 114 L HA 0.407 4.747 4.340 -0.000 0.000 0.284 114 L C 0.455 177.354 176.870 0.049 0.000 1.023 114 L CA -0.899 53.978 54.840 0.062 0.000 0.810 114 L CB 1.549 43.680 42.059 0.119 0.000 1.231 114 L HN 0.174 nan 8.230 nan 0.000 0.423 115 S N 0.204 115.937 115.700 0.055 0.000 2.592 115 S HA 0.115 4.585 4.470 -0.000 0.000 0.271 115 S C 1.281 175.923 174.600 0.071 0.000 1.326 115 S CA -0.198 58.027 58.200 0.041 0.000 1.024 115 S CB 1.543 64.765 63.200 0.037 0.000 0.921 115 S HN 0.780 nan 8.310 nan 0.000 0.527 116 S N 2.487 118.210 115.700 0.038 0.000 2.390 116 S HA -0.293 4.177 4.470 -0.000 0.000 0.234 116 S C 2.026 176.712 174.600 0.143 0.000 1.063 116 S CA 1.951 60.187 58.200 0.060 0.000 1.108 116 S CB -1.866 61.343 63.200 0.016 0.000 0.975 116 S HN 1.234 nan 8.310 nan 0.000 0.442 117 S N 1.875 117.634 115.700 0.098 0.000 2.383 117 S HA -0.173 4.297 4.470 -0.000 0.000 0.227 117 S C 2.085 176.755 174.600 0.117 0.000 1.026 117 S CA 1.095 59.353 58.200 0.096 0.000 0.981 117 S CB -0.781 62.458 63.200 0.065 0.000 0.818 117 S HN 0.706 nan 8.310 nan 0.000 0.472 118 Q N -0.058 119.816 119.800 0.123 0.000 2.050 118 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 118 Q C 2.037 178.137 176.000 0.166 0.000 0.980 118 Q CA 1.764 57.644 55.803 0.129 0.000 0.840 118 Q CB -0.471 28.334 28.738 0.112 0.000 0.898 118 Q HN 0.774 nan 8.270 nan 0.000 0.424 119 Y N 1.574 121.910 120.300 0.061 0.000 2.097 119 Y HA -0.332 4.218 4.550 -0.000 0.000 0.282 119 Y C 2.497 178.462 175.900 0.107 0.000 1.152 119 Y CA 2.061 60.205 58.100 0.074 0.000 1.136 119 Y CB -0.149 38.332 38.460 0.035 0.000 0.975 119 Y HN -0.088 nan 8.280 nan 0.000 0.498 120 R N 0.844 121.401 120.500 0.096 0.000 2.097 120 R HA -0.222 4.118 4.340 -0.000 0.000 0.236 120 R C 2.077 178.389 176.300 0.020 0.000 1.135 120 R CA 2.298 58.393 56.100 -0.008 0.000 0.934 120 R CB -1.201 29.141 30.300 0.070 0.000 0.846 120 R HN 0.568 nan 8.270 nan 0.000 0.431 121 D N -0.617 119.823 120.400 0.067 0.000 2.116 121 D HA -0.179 4.461 4.640 -0.000 0.000 0.193 121 D C 1.876 178.239 176.300 0.106 0.000 0.998 121 D CA 1.855 55.907 54.000 0.088 0.000 0.836 121 D CB -0.090 40.775 40.800 0.108 0.000 0.951 121 D HN 0.334 nan 8.370 nan 0.000 0.449 122 L N -0.870 120.420 121.223 0.113 0.000 2.056 122 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 122 L C 2.331 179.278 176.870 0.130 0.000 1.078 122 L CA 1.070 56.006 54.840 0.161 0.000 0.749 122 L CB -0.708 41.413 42.059 0.104 0.000 0.901 122 L HN 0.207 nan 8.230 nan 0.000 0.433 123 Y N 1.290 121.475 120.300 -0.192 0.000 2.165 123 Y HA -0.327 4.223 4.550 -0.000 0.000 0.286 123 Y C 2.276 178.120 175.900 -0.094 0.000 1.155 123 Y CA 1.905 59.854 58.100 -0.252 0.000 1.164 123 Y CB -0.045 38.074 38.460 -0.568 0.000 0.978 123 Y HN 0.221 nan 8.280 nan 0.000 0.513 124 D N -0.081 120.423 120.400 0.172 0.000 2.144 124 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 124 D C 1.959 178.265 176.300 0.009 0.000 0.978 124 D CA 1.379 55.445 54.000 0.110 0.000 0.833 124 D CB -0.147 40.711 40.800 0.096 0.000 0.961 124 D HN 0.396 nan 8.370 nan 0.000 0.470 125 K N 0.438 120.832 120.400 -0.009 0.000 2.097 125 K HA 0.028 4.348 4.320 -0.000 0.000 0.205 125 K C 2.097 178.567 176.600 -0.217 0.000 1.050 125 K CA 0.938 57.136 56.287 -0.148 0.000 0.938 125 K CB -0.001 32.366 32.500 -0.221 0.000 0.718 125 K HN 0.008 nan 8.250 nan 0.000 0.442 126 A N 1.183 123.978 122.820 -0.042 0.000 1.902 126 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 126 A C 2.370 179.942 177.584 -0.019 0.000 1.181 126 A CA 1.896 53.942 52.037 0.014 0.000 0.623 126 A CB -1.111 17.913 19.000 0.041 0.000 0.818 126 A HN 0.423 nan 8.150 nan 0.000 0.443 127 G N -1.017 107.742 108.800 -0.069 0.000 2.509 127 G HA2 0.140 4.100 3.960 -0.000 0.000 0.218 127 G HA3 0.140 4.100 3.960 -0.000 0.000 0.218 127 G C 1.203 176.156 174.900 0.089 0.000 1.124 127 G CA 1.045 46.169 45.100 0.040 0.000 0.776 127 G HN 0.747 nan 8.290 nan 0.000 0.547 128 G N -0.535 108.260 108.800 -0.008 0.000 3.042 128 G HA2 0.393 4.353 3.960 -0.000 0.000 0.212 128 G HA3 0.393 4.353 3.960 -0.000 0.000 0.212 128 G C 1.046 175.896 174.900 -0.083 0.000 1.166 128 G CA 0.429 45.494 45.100 -0.059 0.000 0.767 128 G HN 1.243 nan 8.290 nan 0.000 0.546 129 G N 0.473 109.267 108.800 -0.009 0.000 2.324 129 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.292 129 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.292 129 G C 0.672 175.469 174.900 -0.172 0.000 1.079 129 G CA 0.329 45.437 45.100 0.013 0.000 1.026 129 G HN 0.364 nan 8.290 nan 0.000 0.506 130 E N -1.109 118.830 120.200 -0.435 0.000 2.340 130 E HA 0.158 4.508 4.350 -0.000 0.000 0.194 130 E C 0.547 176.684 176.600 -0.773 0.000 0.996 130 E CA 0.477 56.447 56.400 -0.718 0.000 0.869 130 E CB 0.244 29.279 29.700 -1.109 0.000 0.835 130 E HN 0.640 nan 8.360 nan 0.000 0.493 131 F N 1.112 121.013 119.950 -0.082 0.000 2.426 131 F HA 0.249 4.776 4.527 -0.000 0.000 0.348 131 F C 1.232 177.019 175.800 -0.022 0.000 1.124 131 F CA -0.983 56.975 58.000 -0.070 0.000 1.008 131 F CB 1.394 40.335 39.000 -0.097 0.000 1.139 131 F HN -0.285 nan 8.300 nan 0.000 0.452 132 D N 0.943 121.431 120.400 0.148 0.000 2.178 132 D HA -0.086 4.554 4.640 -0.000 0.000 0.201 132 D C 0.866 177.216 176.300 0.084 0.000 0.980 132 D CA 1.376 55.433 54.000 0.095 0.000 0.842 132 D CB 0.217 41.060 40.800 0.072 0.000 0.948 132 D HN 0.524 nan 8.370 nan 0.000 0.472 133 S N -2.245 113.508 115.700 0.088 0.000 2.703 133 S HA 0.244 4.714 4.470 -0.000 0.000 0.273 133 S C 0.788 175.400 174.600 0.020 0.000 1.178 133 S CA -0.629 57.594 58.200 0.039 0.000 0.838 133 S CB 1.236 64.450 63.200 0.023 0.000 1.178 133 S HN -0.194 nan 8.310 nan 0.000 0.494 134 V N 1.519 121.423 119.914 -0.017 0.000 2.287 134 V HA -0.109 4.011 4.120 -0.000 0.000 0.248 134 V C 3.121 179.187 176.094 -0.048 0.000 1.053 134 V CA 2.706 64.977 62.300 -0.047 0.000 1.027 134 V CB -1.718 30.079 31.823 -0.043 0.000 0.646 134 V HN 1.023 nan 8.190 nan 0.000 0.447 135 A N -0.045 122.763 122.820 -0.020 0.000 1.908 135 A HA -0.325 3.995 4.320 -0.000 0.000 0.218 135 A C 2.041 179.626 177.584 0.001 0.000 1.181 135 A CA 2.315 54.346 52.037 -0.010 0.000 0.627 135 A CB -0.771 18.230 19.000 0.002 0.000 0.818 135 A HN 0.592 nan 8.150 nan 0.000 0.445 136 D N -0.918 119.498 120.400 0.026 0.000 2.218 136 D HA -0.113 4.527 4.640 -0.000 0.000 0.204 136 D C 1.739 178.072 176.300 0.055 0.000 0.976 136 D CA 1.133 55.179 54.000 0.076 0.000 0.853 136 D CB -0.117 40.756 40.800 0.121 0.000 0.939 136 D HN 0.340 nan 8.370 nan 0.000 0.481 137 L N 0.681 121.840 121.223 -0.106 0.000 2.023 137 L HA -0.038 4.302 4.340 -0.000 0.000 0.205 137 L C 1.892 178.595 176.870 -0.278 0.000 1.073 137 L CA 1.730 56.262 54.840 -0.513 0.000 0.745 137 L CB -0.651 41.080 42.059 -0.547 0.000 0.900 137 L HN -0.027 nan 8.230 nan 0.000 0.435 138 E N -0.348 119.768 120.200 -0.140 0.000 2.058 138 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 138 E C 2.281 178.871 176.600 -0.016 0.000 0.997 138 E CA 1.508 57.867 56.400 -0.068 0.000 0.801 138 E CB -0.238 29.436 29.700 -0.044 0.000 0.746 138 E HN 0.459 nan 8.360 nan 0.000 0.450 139 R N -0.211 120.297 120.500 0.013 0.000 2.117 139 R HA -0.201 4.139 4.340 -0.000 0.000 0.243 139 R C 2.278 178.625 176.300 0.079 0.000 1.143 139 R CA 1.556 57.683 56.100 0.045 0.000 0.968 139 R CB -0.368 29.970 30.300 0.064 0.000 0.863 139 R HN 0.331 nan 8.270 nan 0.000 0.444 140 Y N 1.130 121.417 120.300 -0.022 0.000 2.220 140 Y HA -0.075 4.475 4.550 0.000 0.000 0.291 140 Y C 1.998 177.891 175.900 -0.010 0.000 1.129 140 Y CA 1.223 59.337 58.100 0.024 0.000 1.161 140 Y CB -0.041 38.492 38.460 0.122 0.000 0.997 140 Y HN -0.092 nan 8.280 nan 0.000 0.522 141 I N 0.202 120.827 120.570 0.091 0.000 2.286 141 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 141 I C 0.529 176.616 176.117 -0.050 0.000 1.115 141 I CA 1.376 62.688 61.300 0.019 0.000 1.392 141 I CB -0.449 37.554 38.000 0.004 0.000 1.065 141 I HN 0.145 nan 8.210 nan 0.000 0.418 142 D N 2.210 122.584 120.400 -0.044 0.000 2.841 142 D HA 0.410 5.050 4.640 -0.000 0.000 0.244 142 D C 0.675 176.930 176.300 -0.076 0.000 1.228 142 D CA 0.628 54.600 54.000 -0.046 0.000 0.872 142 D CB -0.392 40.393 40.800 -0.025 0.000 1.082 142 D HN 0.371 nan 8.370 nan 0.000 0.457 143 A N 0.000 122.739 122.820 -0.135 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.933 52.037 -0.174 0.000 0.836 143 A CB 0.000 18.941 19.000 -0.098 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486