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 2hgp_1_R DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.290 177.300 -0.017 0.000 1.155 2 P CA 0.000 63.088 63.100 -0.019 0.000 0.800 2 P CB 0.000 31.683 31.700 -0.028 0.000 0.726 3 I N 1.073 121.632 120.570 -0.018 0.000 3.209 3 I HA 0.050 4.220 4.170 -0.000 0.000 0.288 3 I C 0.528 176.633 176.117 -0.019 0.000 1.182 3 I CA 0.623 61.913 61.300 -0.017 0.000 1.472 3 I CB -1.675 36.315 38.000 -0.017 0.000 1.515 3 I HN 0.248 nan 8.210 nan 0.000 0.646 4 T N 3.367 117.910 114.554 -0.020 0.000 3.945 4 T HA 0.190 4.540 4.350 -0.000 0.000 0.306 4 T C 1.323 176.007 174.700 -0.026 0.000 1.475 4 T CA -0.884 61.203 62.100 -0.022 0.000 1.177 4 T CB -0.371 68.484 68.868 -0.022 0.000 1.272 4 T HN 0.696 nan 8.240 nan 0.000 0.930 5 K N 1.853 122.238 120.400 -0.024 0.000 2.137 5 K HA -0.373 3.947 4.320 -0.000 0.000 0.216 5 K C 1.989 178.571 176.600 -0.031 0.000 1.052 5 K CA 2.144 58.416 56.287 -0.026 0.000 0.939 5 K CB -0.569 31.918 32.500 -0.021 0.000 0.724 5 K HN 0.650 nan 8.250 nan 0.000 0.465 6 E N 2.312 122.495 120.200 -0.028 0.000 1.983 6 E HA -0.264 4.086 4.350 -0.000 0.000 0.208 6 E C 1.906 178.480 176.600 -0.042 0.000 1.006 6 E CA 2.033 58.415 56.400 -0.031 0.000 0.872 6 E CB -0.888 28.797 29.700 -0.025 0.000 0.806 6 E HN 0.594 nan 8.360 nan 0.000 0.510 7 E N 1.514 121.689 120.200 -0.042 0.000 2.197 7 E HA -0.291 4.059 4.350 -0.000 0.000 0.205 7 E C 2.198 178.752 176.600 -0.075 0.000 1.029 7 E CA 1.911 58.278 56.400 -0.055 0.000 0.828 7 E CB -0.364 29.308 29.700 -0.047 0.000 0.737 7 E HN 0.432 nan 8.360 nan 0.000 0.464 8 K N 0.837 121.198 120.400 -0.065 0.000 1.990 8 K HA -0.314 4.006 4.320 -0.000 0.000 0.225 8 K C 2.259 178.800 176.600 -0.098 0.000 1.053 8 K CA 2.027 58.267 56.287 -0.078 0.000 0.982 8 K CB -0.076 32.392 32.500 -0.053 0.000 0.734 8 K HN 0.007 nan 8.250 nan 0.000 0.448 9 Q N 0.961 120.718 119.800 -0.071 0.000 2.133 9 Q HA -0.249 4.091 4.340 -0.000 0.000 0.208 9 Q C 2.095 178.041 176.000 -0.090 0.000 0.991 9 Q CA 2.335 58.098 55.803 -0.068 0.000 0.867 9 Q CB -0.518 28.195 28.738 -0.043 0.000 0.911 9 Q HN 0.639 nan 8.270 nan 0.000 0.417 10 K N 0.204 120.551 120.400 -0.088 0.000 2.044 10 K HA -0.130 4.190 4.320 -0.000 0.000 0.210 10 K C 1.959 178.462 176.600 -0.161 0.000 1.049 10 K CA 1.981 58.210 56.287 -0.097 0.000 0.927 10 K CB -0.430 32.024 32.500 -0.076 0.000 0.713 10 K HN 0.059 nan 8.250 nan 0.000 0.443 11 V N 1.781 121.554 119.914 -0.234 0.000 2.488 11 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 11 V C 2.438 178.207 176.094 -0.543 0.000 1.046 11 V CA 1.189 63.219 62.300 -0.451 0.000 1.053 11 V CB -0.436 31.066 31.823 -0.535 0.000 0.679 11 V HN 0.300 nan 8.190 nan 0.000 0.458 12 I N -0.186 120.194 120.570 -0.316 0.000 2.229 12 I HA -0.351 3.819 4.170 -0.000 0.000 0.250 12 I C 2.793 178.821 176.117 -0.149 0.000 1.096 12 I CA 1.566 62.749 61.300 -0.195 0.000 1.358 12 I CB -0.305 37.638 38.000 -0.095 0.000 1.047 12 I HN 0.412 nan 8.210 nan 0.000 0.422 13 Q N 0.497 120.212 119.800 -0.142 0.000 1.942 13 Q HA -0.252 4.088 4.340 -0.000 0.000 0.203 13 Q C 2.102 178.069 176.000 -0.055 0.000 0.987 13 Q CA 1.718 57.474 55.803 -0.079 0.000 0.844 13 Q CB -0.413 28.287 28.738 -0.062 0.000 0.911 13 Q HN 0.441 nan 8.270 nan 0.000 0.423 14 E N -0.011 120.131 120.200 -0.097 0.000 2.233 14 E HA -0.211 4.139 4.350 -0.000 0.000 0.210 14 E C 1.775 178.524 176.600 0.248 0.000 1.046 14 E CA 1.766 58.180 56.400 0.024 0.000 0.844 14 E CB -0.247 29.440 29.700 -0.021 0.000 0.741 14 E HN 0.352 nan 8.360 nan 0.000 0.465 15 F N 0.109 120.024 119.950 -0.058 0.000 2.049 15 F HA 0.106 4.633 4.527 -0.000 0.000 0.288 15 F C 1.426 177.143 175.800 -0.139 0.000 1.141 15 F CA -0.204 57.746 58.000 -0.083 0.000 1.165 15 F CB -0.506 38.447 39.000 -0.078 0.000 1.012 15 F HN -0.081 nan 8.300 nan 0.000 0.475 16 A N 2.208 125.066 122.820 0.063 0.000 2.577 16 A HA -0.151 4.169 4.320 -0.000 0.000 0.289 16 A C 1.294 178.717 177.584 -0.267 0.000 1.337 16 A CA 0.149 52.069 52.037 -0.196 0.000 1.022 16 A CB -0.752 18.154 19.000 -0.157 0.000 0.960 16 A HN 0.455 nan 8.150 nan 0.000 0.570 17 R N 0.856 121.174 120.500 -0.304 0.000 2.224 17 R HA -0.253 4.087 4.340 -0.000 0.000 0.251 17 R C 0.448 176.698 176.300 -0.084 0.000 1.123 17 R CA 2.158 58.154 56.100 -0.174 0.000 0.944 17 R CB -0.793 29.414 30.300 -0.156 0.000 0.910 17 R HN 0.900 nan 8.270 nan 0.000 0.440 18 F N -0.789 119.185 119.950 0.039 0.000 2.410 18 F HA 0.419 4.946 4.527 -0.000 0.000 0.349 18 F C -2.091 173.726 175.800 0.028 0.000 1.117 18 F CA -3.888 54.130 58.000 0.030 0.000 1.104 18 F CB 0.546 39.561 39.000 0.024 0.000 1.122 18 F HN -0.257 nan 8.300 nan 0.000 0.483 19 P HA -0.044 nan 4.420 nan 0.000 0.229 19 P C 0.795 178.210 177.300 0.192 0.000 1.147 19 P CA 1.331 64.524 63.100 0.155 0.000 0.766 19 P CB -0.011 31.750 31.700 0.102 0.000 0.775 20 G N -0.237 108.781 108.800 0.364 0.000 4.804 20 G HA2 0.106 4.066 3.960 -0.000 0.000 0.310 20 G HA3 0.106 4.066 3.960 -0.000 0.000 0.310 20 G C -0.638 174.541 174.900 0.465 0.000 1.389 20 G CA -0.057 45.214 45.100 0.285 0.000 1.106 20 G HN 0.013 nan 8.290 nan 0.000 0.595 21 D N 0.790 121.406 120.400 0.360 0.000 2.863 21 D HA 0.076 4.716 4.640 -0.000 0.000 0.323 21 D C 1.582 177.954 176.300 0.120 0.000 1.286 21 D CA -0.456 53.706 54.000 0.271 0.000 0.921 21 D CB 0.159 40.905 40.800 -0.090 0.000 1.024 21 D HN 0.085 nan 8.370 nan 0.000 0.505 22 T N -0.844 113.780 114.554 0.117 0.000 3.509 22 T HA 0.432 4.782 4.350 -0.000 0.000 0.250 22 T C 0.828 175.560 174.700 0.053 0.000 1.076 22 T CA -0.011 62.128 62.100 0.065 0.000 0.966 22 T CB -0.375 68.524 68.868 0.053 0.000 1.046 22 T HN 0.383 nan 8.240 nan 0.000 0.591 23 G N -0.528 108.309 108.800 0.062 0.000 2.046 23 G HA2 0.369 4.329 3.960 -0.000 0.000 0.180 23 G HA3 0.369 4.329 3.960 -0.000 0.000 0.180 23 G C -0.854 174.085 174.900 0.064 0.000 1.990 23 G CA -0.305 44.824 45.100 0.049 0.000 0.997 23 G HN 0.550 nan 8.290 nan 0.000 0.592 24 S N 0.339 116.069 115.700 0.049 0.000 2.596 24 S HA 0.752 5.222 4.470 -0.000 0.000 0.270 24 S C 1.814 176.431 174.600 0.030 0.000 1.155 24 S CA 1.004 59.237 58.200 0.055 0.000 0.827 24 S CB 1.125 64.365 63.200 0.065 0.000 1.130 24 S HN 1.834 nan 8.310 nan 0.000 0.467 25 T N 1.061 115.637 114.554 0.036 0.000 2.649 25 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 25 T C 1.312 176.006 174.700 -0.010 0.000 1.036 25 T CA 2.147 64.258 62.100 0.018 0.000 1.157 25 T CB -0.920 67.965 68.868 0.029 0.000 0.861 25 T HN 0.659 nan 8.240 nan 0.000 0.445 26 E N 1.120 121.305 120.200 -0.025 0.000 2.068 26 E HA -0.131 4.219 4.350 -0.000 0.000 0.207 26 E C 2.561 179.196 176.600 0.059 0.000 1.032 26 E CA 1.581 57.968 56.400 -0.023 0.000 0.839 26 E CB -1.111 28.556 29.700 -0.054 0.000 0.758 26 E HN 0.595 nan 8.360 nan 0.000 0.457 27 V N 2.142 122.086 119.914 0.051 0.000 2.358 27 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 27 V C 2.456 178.581 176.094 0.051 0.000 1.047 27 V CA 1.595 63.934 62.300 0.065 0.000 1.035 27 V CB -0.691 31.149 31.823 0.028 0.000 0.658 27 V HN 0.168 nan 8.190 nan 0.000 0.452 28 Q N 0.319 120.136 119.800 0.029 0.000 2.118 28 Q HA -0.215 4.125 4.340 -0.000 0.000 0.211 28 Q C 2.379 178.394 176.000 0.026 0.000 0.998 28 Q CA 2.099 57.913 55.803 0.019 0.000 0.872 28 Q CB -1.234 27.509 28.738 0.009 0.000 0.925 28 Q HN 0.570 nan 8.270 nan 0.000 0.414 29 V N 1.709 121.637 119.914 0.023 0.000 2.215 29 V HA -0.331 3.789 4.120 -0.000 0.000 0.246 29 V C 2.504 178.656 176.094 0.098 0.000 1.047 29 V CA 2.202 64.516 62.300 0.024 0.000 0.999 29 V CB -1.528 30.277 31.823 -0.030 0.000 0.635 29 V HN 0.460 nan 8.190 nan 0.000 0.450 30 A N -0.069 122.884 122.820 0.222 0.000 1.906 30 A HA -0.302 4.018 4.320 -0.000 0.000 0.222 30 A C 2.105 179.772 177.584 0.139 0.000 1.282 30 A CA 2.808 55.054 52.037 0.348 0.000 0.675 30 A CB -0.945 18.228 19.000 0.288 0.000 0.838 30 A HN 0.438 nan 8.150 nan 0.000 0.469 31 L N -0.791 120.476 121.223 0.072 0.000 1.955 31 L HA -0.163 4.177 4.340 -0.000 0.000 0.213 31 L C 2.542 179.432 176.870 0.032 0.000 1.072 31 L CA 1.455 56.313 54.840 0.031 0.000 0.755 31 L CB -1.046 41.023 42.059 0.017 0.000 0.888 31 L HN 0.319 nan 8.230 nan 0.000 0.432 32 L N -0.708 120.534 121.223 0.032 0.000 2.081 32 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 32 L C 2.402 179.293 176.870 0.034 0.000 1.080 32 L CA 2.000 56.857 54.840 0.027 0.000 0.754 32 L CB -1.890 40.181 42.059 0.020 0.000 0.893 32 L HN 0.427 nan 8.230 nan 0.000 0.433 33 T N 1.352 115.933 114.554 0.045 0.000 2.520 33 T HA -0.228 4.122 4.350 -0.000 0.000 0.258 33 T C 1.957 176.686 174.700 0.048 0.000 1.125 33 T CA 1.809 63.940 62.100 0.051 0.000 1.206 33 T CB -0.917 67.998 68.868 0.078 0.000 0.864 33 T HN 0.359 nan 8.240 nan 0.000 0.400 34 L N 1.119 122.374 121.223 0.054 0.000 2.040 34 L HA -0.287 4.053 4.340 -0.000 0.000 0.228 34 L C 2.416 179.303 176.870 0.029 0.000 1.092 34 L CA 2.178 57.040 54.840 0.036 0.000 0.805 34 L CB -1.093 40.976 42.059 0.017 0.000 0.905 34 L HN 0.074 nan 8.230 nan 0.000 0.443 35 R N -0.143 120.372 120.500 0.026 0.000 2.103 35 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 35 R C 2.544 178.865 176.300 0.036 0.000 1.132 35 R CA 2.378 58.494 56.100 0.026 0.000 0.925 35 R CB -0.802 29.512 30.300 0.023 0.000 0.842 35 R HN 0.514 nan 8.270 nan 0.000 0.430 36 I N 1.394 121.986 120.570 0.036 0.000 2.113 36 I HA -0.433 3.737 4.170 -0.000 0.000 0.242 36 I C 1.894 178.035 176.117 0.039 0.000 1.057 36 I CA 1.655 62.979 61.300 0.040 0.000 1.314 36 I CB -0.220 37.802 38.000 0.036 0.000 1.022 36 I HN 0.332 nan 8.210 nan 0.000 0.408 37 N N 0.676 119.396 118.700 0.034 0.000 2.039 37 N HA -0.214 4.526 4.740 -0.000 0.000 0.193 37 N C 1.860 177.387 175.510 0.028 0.000 1.044 37 N CA 1.790 54.858 53.050 0.029 0.000 0.847 37 N CB -0.489 38.016 38.487 0.029 0.000 1.030 37 N HN 0.505 nan 8.380 nan 0.000 0.422 38 R N 1.823 122.342 120.500 0.032 0.000 2.120 38 R HA -0.036 4.304 4.340 -0.000 0.000 0.234 38 R C 2.376 178.712 176.300 0.059 0.000 1.123 38 R CA 0.724 56.845 56.100 0.036 0.000 0.975 38 R CB -1.184 29.133 30.300 0.029 0.000 0.866 38 R HN 0.270 nan 8.270 nan 0.000 0.446 39 L N 1.665 122.930 121.223 0.069 0.000 1.956 39 L HA -0.217 4.123 4.340 -0.000 0.000 0.216 39 L C 2.237 179.162 176.870 0.092 0.000 1.073 39 L CA 2.283 57.198 54.840 0.126 0.000 0.762 39 L CB -0.382 41.738 42.059 0.102 0.000 0.889 39 L HN 0.209 nan 8.230 nan 0.000 0.433 40 S N -0.036 115.677 115.700 0.021 0.000 2.359 40 S HA -0.298 4.172 4.470 -0.000 0.000 0.223 40 S C 1.669 176.195 174.600 -0.122 0.000 1.039 40 S CA 1.660 59.827 58.200 -0.054 0.000 1.042 40 S CB -0.647 62.548 63.200 -0.009 0.000 0.915 40 S HN 0.681 nan 8.310 nan 0.000 0.439 41 E N 2.348 122.520 120.200 -0.047 0.000 2.065 41 E HA -0.307 4.043 4.350 -0.000 0.000 0.201 41 E C 1.766 178.323 176.600 -0.072 0.000 1.016 41 E CA 2.496 58.872 56.400 -0.039 0.000 0.818 41 E CB -1.009 28.692 29.700 0.003 0.000 0.749 41 E HN 0.795 nan 8.360 nan 0.000 0.453 42 H N 0.945 120.012 119.070 -0.005 0.000 2.252 42 H HA -0.162 4.394 4.556 -0.000 0.000 0.292 42 H C 2.168 177.495 175.328 -0.001 0.000 1.082 42 H CA 2.426 58.463 56.048 -0.019 0.000 1.229 42 H CB -0.984 28.747 29.762 -0.052 0.000 1.353 42 H HN 0.255 nan 8.280 nan 0.000 0.488 43 L N 0.075 120.178 121.223 -1.867 0.000 2.095 43 L HA -0.377 3.963 4.340 -0.000 0.000 0.229 43 L C 2.808 179.421 176.870 -0.428 0.000 1.097 43 L CA 2.374 56.470 54.840 -1.240 0.000 0.813 43 L CB -0.751 40.980 42.059 -0.546 0.000 0.907 43 L HN 0.375 nan 8.230 nan 0.000 0.445 44 K N -0.352 119.887 120.400 -0.269 0.000 1.975 44 K HA -0.186 4.134 4.320 -0.000 0.000 0.225 44 K C 0.941 177.523 176.600 -0.029 0.000 1.050 44 K CA 1.394 57.615 56.287 -0.111 0.000 0.992 44 K CB -0.394 32.062 32.500 -0.073 0.000 0.738 44 K HN 0.018 nan 8.250 nan 0.000 0.446 45 V N 1.392 121.316 119.914 0.016 0.000 2.106 45 V HA -0.068 4.052 4.120 -0.000 0.000 0.235 45 V C 0.031 176.254 176.094 0.214 0.000 1.454 45 V CA 1.022 63.371 62.300 0.082 0.000 1.458 45 V CB -0.657 31.214 31.823 0.081 0.000 1.506 45 V HN 0.498 nan 8.190 nan 0.000 0.498 46 H N 1.127 120.206 119.070 0.015 0.000 1.817 46 H HA 0.089 4.645 4.556 -0.000 0.000 0.117 46 H C 1.340 176.669 175.328 0.002 0.000 1.229 46 H CA 0.401 56.475 56.048 0.044 0.000 0.709 46 H CB 0.078 29.934 29.762 0.157 0.000 0.394 46 H HN 0.336 nan 8.280 nan 0.000 0.215 47 K N -0.697 119.702 120.400 -0.002 0.000 3.615 47 K HA -0.161 4.159 4.320 -0.000 0.000 0.269 47 K C -0.574 175.980 176.600 -0.077 0.000 1.107 47 K CA 1.596 57.850 56.287 -0.055 0.000 1.059 47 K CB -0.938 31.529 32.500 -0.055 0.000 1.317 47 K HN 0.271 nan 8.250 nan 0.000 0.494 48 K N 0.506 120.805 120.400 -0.169 0.000 2.716 48 K HA 0.187 4.507 4.320 -0.000 0.000 0.249 48 K C -1.362 175.081 176.600 -0.261 0.000 1.004 48 K CA -0.185 55.898 56.287 -0.339 0.000 0.968 48 K CB 1.488 33.930 32.500 -0.096 0.000 1.214 48 K HN 0.210 nan 8.250 nan 0.000 0.476 49 D N 0.678 120.842 120.400 -0.393 0.000 3.484 49 D HA 0.044 4.684 4.640 -0.000 0.000 0.315 49 D C 0.667 176.979 176.300 0.020 0.000 1.516 49 D CA -0.216 53.772 54.000 -0.021 0.000 0.755 49 D CB 0.099 40.995 40.800 0.159 0.000 1.306 49 D HN 0.456 nan 8.370 nan 0.000 0.615 50 H N 0.102 119.333 119.070 0.269 0.000 2.407 50 H HA -0.224 4.332 4.556 -0.000 0.000 0.293 50 H C 0.951 176.391 175.328 0.187 0.000 1.122 50 H CA 2.175 58.351 56.048 0.214 0.000 1.232 50 H CB -0.526 29.292 29.762 0.093 0.000 1.361 50 H HN 0.518 nan 8.280 nan 0.000 0.498 51 H N 0.339 119.499 119.070 0.149 0.000 2.251 51 H HA -0.096 4.460 4.556 -0.000 0.000 0.294 51 H C 2.634 178.016 175.328 0.090 0.000 1.078 51 H CA 1.767 57.875 56.048 0.101 0.000 1.246 51 H CB -0.495 29.307 29.762 0.068 0.000 1.358 51 H HN 0.157 nan 8.280 nan 0.000 0.488 52 S N -0.729 115.118 115.700 0.245 0.000 2.383 52 S HA -0.208 4.262 4.470 -0.000 0.000 0.227 52 S C 1.929 176.649 174.600 0.201 0.000 1.026 52 S CA 1.074 59.375 58.200 0.169 0.000 0.981 52 S CB -0.379 62.896 63.200 0.125 0.000 0.818 52 S HN 0.600 nan 8.310 nan 0.000 0.472 53 H N 2.191 121.332 119.070 0.118 0.000 2.252 53 H HA -0.201 4.355 4.556 -0.000 0.000 0.292 53 H C 2.609 177.984 175.328 0.079 0.000 1.082 53 H CA 1.950 58.054 56.048 0.093 0.000 1.229 53 H CB -0.231 29.593 29.762 0.104 0.000 1.353 53 H HN 0.181 nan 8.280 nan 0.000 0.488 54 R N 1.105 121.594 120.500 -0.019 0.000 2.168 54 R HA -0.189 4.151 4.340 -0.000 0.000 0.242 54 R C 2.523 178.787 176.300 -0.059 0.000 1.123 54 R CA 2.203 58.230 56.100 -0.122 0.000 0.928 54 R CB -1.491 28.795 30.300 -0.023 0.000 0.873 54 R HN 0.525 nan 8.270 nan 0.000 0.434 55 G N 1.878 110.688 108.800 0.016 0.000 2.553 55 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.218 55 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.218 55 G C 1.571 176.478 174.900 0.013 0.000 1.195 55 G CA 1.195 46.307 45.100 0.020 0.000 0.779 55 G HN 0.439 nan 8.290 nan 0.000 0.577 56 L N 0.282 121.529 121.223 0.040 0.000 2.054 56 L HA -0.195 4.145 4.340 -0.000 0.000 0.220 56 L C 2.623 179.502 176.870 0.015 0.000 1.081 56 L CA 1.866 56.736 54.840 0.050 0.000 0.780 56 L CB -0.782 41.340 42.059 0.105 0.000 0.893 56 L HN 0.188 nan 8.230 nan 0.000 0.438 57 L N -0.853 120.349 121.223 -0.036 0.000 1.941 57 L HA -0.320 4.020 4.340 -0.000 0.000 0.224 57 L C 2.590 179.441 176.870 -0.031 0.000 1.081 57 L CA 2.727 57.527 54.840 -0.068 0.000 0.784 57 L CB -1.274 40.689 42.059 -0.160 0.000 0.894 57 L HN 0.340 nan 8.230 nan 0.000 0.436 58 M N -1.756 117.824 119.600 -0.032 0.000 2.147 58 M HA -0.356 4.124 4.480 -0.000 0.000 0.253 58 M C 2.280 178.578 176.300 -0.004 0.000 1.075 58 M CA 2.142 57.433 55.300 -0.016 0.000 1.085 58 M CB -0.703 31.890 32.600 -0.010 0.000 1.305 58 M HN 0.445 nan 8.290 nan 0.000 0.409 59 M N 0.957 120.558 119.600 0.003 0.000 2.110 59 M HA -0.195 4.285 4.480 -0.000 0.000 0.257 59 M C 2.092 178.399 176.300 0.011 0.000 1.071 59 M CA 2.124 57.429 55.300 0.010 0.000 1.096 59 M CB -0.694 31.916 32.600 0.018 0.000 1.300 59 M HN 0.185 nan 8.290 nan 0.000 0.411 60 V N 0.865 120.787 119.914 0.014 0.000 2.282 60 V HA -0.250 3.870 4.120 -0.000 0.000 0.249 60 V C 2.731 178.833 176.094 0.012 0.000 1.057 60 V CA 2.105 64.414 62.300 0.016 0.000 1.032 60 V CB -2.388 29.448 31.823 0.020 0.000 0.645 60 V HN 0.718 nan 8.190 nan 0.000 0.447 61 G N -0.638 108.166 108.800 0.007 0.000 2.587 61 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.217 61 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.217 61 G C 1.387 176.292 174.900 0.009 0.000 1.240 61 G CA 1.478 46.583 45.100 0.007 0.000 0.794 61 G HN 0.520 nan 8.290 nan 0.000 0.580 62 Q N 1.134 120.938 119.800 0.007 0.000 1.968 62 Q HA -0.334 4.006 4.340 -0.000 0.000 0.216 62 Q C 2.650 178.655 176.000 0.007 0.000 1.037 62 Q CA 3.222 59.029 55.803 0.006 0.000 0.889 62 Q CB -0.552 28.189 28.738 0.005 0.000 0.998 62 Q HN 0.696 nan 8.270 nan 0.000 0.417 63 R N 0.208 120.712 120.500 0.006 0.000 2.143 63 R HA -0.284 4.056 4.340 -0.000 0.000 0.239 63 R C 2.517 178.814 176.300 -0.004 0.000 1.126 63 R CA 1.974 58.074 56.100 0.001 0.000 0.927 63 R CB -1.186 29.117 30.300 0.005 0.000 0.860 63 R HN 0.492 nan 8.270 nan 0.000 0.433 64 R N 1.395 121.898 120.500 0.005 0.000 2.115 64 R HA -0.249 4.091 4.340 -0.000 0.000 0.239 64 R C 2.466 178.777 176.300 0.018 0.000 1.133 64 R CA 2.277 58.385 56.100 0.012 0.000 0.935 64 R CB -0.594 29.720 30.300 0.023 0.000 0.853 64 R HN 0.428 nan 8.270 nan 0.000 0.433 65 R N 0.484 120.999 120.500 0.025 0.000 2.103 65 R HA -0.144 4.196 4.340 -0.000 0.000 0.242 65 R C 2.500 178.831 176.300 0.051 0.000 1.142 65 R CA 1.948 58.072 56.100 0.039 0.000 0.960 65 R CB -0.276 30.042 30.300 0.030 0.000 0.858 65 R HN 0.345 nan 8.270 nan 0.000 0.439 66 L N 0.857 122.099 121.223 0.031 0.000 1.971 66 L HA -0.259 4.081 4.340 -0.000 0.000 0.215 66 L C 2.592 179.486 176.870 0.040 0.000 1.072 66 L CA 1.860 56.727 54.840 0.044 0.000 0.758 66 L CB -1.250 40.816 42.059 0.012 0.000 0.889 66 L HN 0.354 nan 8.230 nan 0.000 0.433 67 L N -0.619 120.572 121.223 -0.053 0.000 2.089 67 L HA -0.285 4.055 4.340 -0.000 0.000 0.213 67 L C 2.783 179.621 176.870 -0.054 0.000 1.079 67 L CA 1.354 56.067 54.840 -0.213 0.000 0.758 67 L CB -0.702 41.211 42.059 -0.242 0.000 0.891 67 L HN 0.283 nan 8.230 nan 0.000 0.433 68 R N -0.353 120.191 120.500 0.075 0.000 2.154 68 R HA -0.311 4.029 4.340 -0.000 0.000 0.236 68 R C 2.479 178.875 176.300 0.160 0.000 1.121 68 R CA 2.541 58.725 56.100 0.140 0.000 0.915 68 R CB -0.823 29.543 30.300 0.110 0.000 0.856 68 R HN 0.328 nan 8.270 nan 0.000 0.431 69 Y N 0.944 121.268 120.300 0.040 0.000 2.114 69 Y HA -0.300 4.250 4.550 -0.000 0.000 0.282 69 Y C 1.933 177.872 175.900 0.066 0.000 1.165 69 Y CA 1.885 60.010 58.100 0.042 0.000 1.148 69 Y CB -0.717 37.752 38.460 0.015 0.000 0.972 69 Y HN 0.291 nan 8.280 nan 0.000 0.504 70 L N 1.073 122.239 121.223 -0.094 0.000 2.030 70 L HA -0.365 3.975 4.340 -0.000 0.000 0.222 70 L C 2.482 179.391 176.870 0.065 0.000 1.082 70 L CA 2.745 57.469 54.840 -0.194 0.000 0.785 70 L CB -1.565 40.166 42.059 -0.547 0.000 0.895 70 L HN 0.585 nan 8.230 nan 0.000 0.439 71 Q N -0.842 119.213 119.800 0.426 0.000 1.993 71 Q HA -0.289 4.051 4.340 -0.000 0.000 0.202 71 Q C 2.352 178.339 176.000 -0.021 0.000 0.984 71 Q CA 2.088 58.045 55.803 0.257 0.000 0.837 71 Q CB -0.270 28.551 28.738 0.139 0.000 0.902 71 Q HN 0.569 nan 8.270 nan 0.000 0.423 72 R N 0.206 120.670 120.500 -0.060 0.000 2.227 72 R HA -0.284 4.056 4.340 -0.000 0.000 0.246 72 R C 2.013 178.215 176.300 -0.163 0.000 1.119 72 R CA 2.428 58.471 56.100 -0.094 0.000 0.930 72 R CB -0.396 29.893 30.300 -0.018 0.000 0.912 72 R HN 0.361 nan 8.270 nan 0.000 0.435 73 E N -0.432 119.535 120.200 -0.389 0.000 2.021 73 E HA -0.064 4.286 4.350 -0.000 0.000 0.189 73 E C -0.233 176.281 176.600 -0.144 0.000 0.980 73 E CA 1.141 57.391 56.400 -0.249 0.000 0.803 73 E CB 0.141 29.643 29.700 -0.329 0.000 0.766 73 E HN 0.371 nan 8.360 nan 0.000 0.449 74 D N -1.354 118.958 120.400 -0.147 0.000 2.764 74 D HA 0.097 4.737 4.640 -0.000 0.000 0.227 74 D C -2.322 173.999 176.300 0.035 0.000 1.347 74 D CA -1.435 52.535 54.000 -0.050 0.000 0.953 74 D CB 1.997 42.782 40.800 -0.027 0.000 1.476 74 D HN -0.200 nan 8.370 nan 0.000 0.585 75 P HA 0.045 nan 4.420 nan 0.000 0.252 75 P C 0.872 178.129 177.300 -0.071 0.000 1.218 75 P CA 0.117 63.152 63.100 -0.108 0.000 0.807 75 P CB 0.888 32.385 31.700 -0.337 0.000 1.072 76 E N 1.825 122.007 120.200 -0.031 0.000 1.992 76 E HA -0.203 4.147 4.350 -0.000 0.000 0.202 76 E C 2.280 178.892 176.600 0.020 0.000 1.007 76 E CA 1.246 57.633 56.400 -0.023 0.000 0.857 76 E CB -0.990 28.701 29.700 -0.016 0.000 0.796 76 E HN -0.241 nan 8.360 nan 0.000 0.486 77 R N 0.065 120.585 120.500 0.033 0.000 2.140 77 R HA -0.228 4.112 4.340 -0.000 0.000 0.250 77 R C 2.519 178.867 176.300 0.079 0.000 1.150 77 R CA 2.076 58.197 56.100 0.035 0.000 0.966 77 R CB -1.407 28.910 30.300 0.028 0.000 0.869 77 R HN 0.599 nan 8.270 nan 0.000 0.445 78 Y N 0.680 120.942 120.300 -0.063 0.000 2.014 78 Y HA -0.357 4.193 4.550 -0.000 0.000 0.272 78 Y C 2.614 178.474 175.900 -0.067 0.000 1.164 78 Y CA 2.103 60.162 58.100 -0.068 0.000 1.114 78 Y CB -0.269 38.148 38.460 -0.072 0.000 0.961 78 Y HN 0.092 nan 8.280 nan 0.000 0.489 79 R N 0.383 120.974 120.500 0.152 0.000 2.139 79 R HA -0.238 4.102 4.340 -0.000 0.000 0.243 79 R C 2.436 178.765 176.300 0.048 0.000 1.145 79 R CA 1.039 57.159 56.100 0.034 0.000 0.976 79 R CB -0.544 29.702 30.300 -0.089 0.000 0.866 79 R HN 0.572 nan 8.270 nan 0.000 0.449 80 A N 1.388 124.227 122.820 0.032 0.000 1.859 80 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 80 A C 2.108 179.679 177.584 -0.022 0.000 1.198 80 A CA 1.630 53.664 52.037 -0.005 0.000 0.629 80 A CB -0.874 18.117 19.000 -0.015 0.000 0.830 80 A HN 0.443 nan 8.150 nan 0.000 0.446 81 L N -0.172 121.037 121.223 -0.023 0.000 2.010 81 L HA -0.279 4.061 4.340 -0.000 0.000 0.219 81 L C 2.419 179.245 176.870 -0.073 0.000 1.077 81 L CA 2.260 57.038 54.840 -0.103 0.000 0.773 81 L CB -0.418 41.569 42.059 -0.121 0.000 0.892 81 L HN 0.534 nan 8.230 nan 0.000 0.436 82 I N -0.242 120.356 120.570 0.046 0.000 2.094 82 I HA -0.433 3.737 4.170 -0.000 0.000 0.236 82 I C 2.514 178.627 176.117 -0.006 0.000 1.016 82 I CA 1.886 63.223 61.300 0.062 0.000 1.294 82 I CB -0.699 37.367 38.000 0.112 0.000 1.006 82 I HN 0.475 nan 8.210 nan 0.000 0.397 83 E N 1.735 121.930 120.200 -0.008 0.000 2.054 83 E HA -0.335 4.015 4.350 -0.000 0.000 0.225 83 E C 2.005 178.576 176.600 -0.049 0.000 1.048 83 E CA 2.368 58.753 56.400 -0.025 0.000 0.899 83 E CB -0.480 29.205 29.700 -0.025 0.000 0.801 83 E HN 0.228 nan 8.360 nan 0.000 0.495 84 K N -0.891 119.457 120.400 -0.087 0.000 2.066 84 K HA -0.280 4.040 4.320 -0.000 0.000 0.221 84 K C 2.239 178.775 176.600 -0.106 0.000 1.056 84 K CA 2.282 58.494 56.287 -0.124 0.000 0.950 84 K CB -0.466 31.880 32.500 -0.256 0.000 0.726 84 K HN 0.149 nan 8.250 nan 0.000 0.456 85 L N -2.064 119.077 121.223 -0.137 0.000 1.950 85 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 85 L C 2.059 178.921 176.870 -0.013 0.000 1.079 85 L CA 2.197 56.995 54.840 -0.071 0.000 0.754 85 L CB -0.460 41.550 42.059 -0.082 0.000 0.889 85 L HN 0.648 nan 8.230 nan 0.000 0.433 86 G N -1.976 106.817 108.800 -0.011 0.000 3.180 86 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.197 86 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.197 86 G C 0.429 175.336 174.900 0.011 0.000 1.149 86 G CA -0.097 45.005 45.100 0.004 0.000 0.847 86 G HN 0.140 nan 8.290 nan 0.000 0.469 87 I N 1.832 122.410 120.570 0.014 0.000 3.185 87 I HA 0.026 4.196 4.170 -0.000 0.000 0.300 87 I C 1.151 177.284 176.117 0.027 0.000 1.245 87 I CA 0.507 61.819 61.300 0.020 0.000 1.413 87 I CB 0.088 38.100 38.000 0.020 0.000 1.324 87 I HN 0.361 nan 8.210 nan 0.000 0.588 88 R N 2.475 122.993 120.500 0.029 0.000 2.564 88 R HA -0.155 4.185 4.340 -0.000 0.000 0.298 88 R C -0.278 176.037 176.300 0.025 0.000 1.011 88 R CA 0.712 56.832 56.100 0.034 0.000 0.867 88 R CB -1.485 28.848 30.300 0.056 0.000 2.352 88 R HN 1.001 nan 8.270 nan 0.000 0.511 89 G N 0.000 108.810 108.800 0.016 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 89 G CA 0.000 45.105 45.100 0.009 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925