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 1jia_1_A DATA FIRST_RESID 1 DATA SEQUENCE HLLQFRKMIK KMTGXKEPVV SYAFYGcYcG SGGRGKPKDA TDRccFVHDc DATA SEQUENCE cYEKVTXXGX cXXXXXDPKW DDYTYSWKNG TIVcGGXDDP cKKEVcEcDK DATA SEQUENCE AAAIcFRDNL KTYKKRYMAY PDXILcSSKS EKc 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.313 175.328 -0.025 0.000 0.993 1 H CA 0.000 55.973 56.048 -0.125 0.000 1.023 1 H CB 0.000 29.708 29.762 -0.090 0.000 1.292 2 L N 3.586 124.792 121.223 -0.029 0.000 2.064 2 L HA -0.194 4.082 4.340 -0.107 0.000 0.216 2 L C 1.005 178.048 176.870 0.288 0.000 1.077 2 L CA 2.222 57.130 54.840 0.113 0.000 0.766 2 L CB -0.854 41.097 42.059 -0.180 0.000 0.890 2 L HN 0.817 nan 8.230 nan 0.000 0.435 3 L N -0.952 120.513 121.223 0.403 0.000 2.291 3 L HA -0.163 4.112 4.340 -0.107 0.000 0.214 3 L C 2.624 179.602 176.870 0.180 0.000 1.120 3 L CA 0.616 55.597 54.840 0.235 0.000 0.799 3 L CB -0.410 41.745 42.059 0.160 0.000 0.925 3 L HN 0.374 nan 8.230 nan 0.000 0.446 4 Q N -0.602 119.299 119.800 0.167 0.000 2.096 4 Q HA -0.145 4.131 4.340 -0.107 0.000 0.197 4 Q C 2.154 178.264 176.000 0.183 0.000 0.964 4 Q CA 1.149 57.035 55.803 0.138 0.000 0.838 4 Q CB -0.146 28.538 28.738 -0.089 0.000 0.906 4 Q HN 0.321 nan 8.270 nan 0.000 0.444 5 F N 2.049 122.043 119.950 0.072 0.000 2.095 5 F HA -0.169 4.238 4.527 -0.200 0.000 0.298 5 F C 2.026 177.850 175.800 0.040 0.000 1.104 5 F CA 1.544 59.577 58.000 0.054 0.000 1.232 5 F CB -0.222 38.825 39.000 0.078 0.000 0.987 5 F HN -0.109 nan 8.300 nan 0.000 0.475 6 R N 0.021 120.527 120.500 0.009 0.000 2.105 6 R HA -0.196 4.080 4.340 -0.107 0.000 0.239 6 R C 2.219 178.523 176.300 0.006 0.000 1.135 6 R CA 1.652 57.699 56.100 -0.088 0.000 0.967 6 R CB -0.349 29.957 30.300 0.009 0.000 0.861 6 R HN 0.152 nan 8.270 nan 0.000 0.442 7 K N 0.506 120.969 120.400 0.106 0.000 2.032 7 K HA -0.090 4.166 4.320 -0.107 0.000 0.209 7 K C 2.045 178.770 176.600 0.207 0.000 1.048 7 K CA 1.702 58.096 56.287 0.178 0.000 0.927 7 K CB -0.058 32.618 32.500 0.294 0.000 0.712 7 K HN 0.086 nan 8.250 nan 0.000 0.441 8 M N -0.268 119.438 119.600 0.176 0.000 2.159 8 M HA -0.145 4.270 4.480 -0.107 0.000 0.263 8 M C 1.992 178.371 176.300 0.131 0.000 1.063 8 M CA 1.496 56.917 55.300 0.202 0.000 1.110 8 M CB -0.378 32.247 32.600 0.041 0.000 1.374 8 M HN 0.096 nan 8.290 nan 0.000 0.411 9 I N 0.073 120.627 120.570 -0.027 0.000 2.202 9 I HA -0.244 3.862 4.170 -0.107 0.000 0.242 9 I C 2.594 178.707 176.117 -0.007 0.000 1.091 9 I CA 0.969 62.214 61.300 -0.091 0.000 1.368 9 I CB -0.439 37.371 38.000 -0.318 0.000 1.058 9 I HN 0.196 nan 8.210 nan 0.000 0.410 10 K N 1.824 122.236 120.400 0.019 0.000 2.032 10 K HA -0.229 4.026 4.320 -0.107 0.000 0.209 10 K C 1.964 178.593 176.600 0.047 0.000 1.048 10 K CA 1.809 58.118 56.287 0.037 0.000 0.927 10 K CB -0.260 32.265 32.500 0.042 0.000 0.712 10 K HN -0.071 nan 8.250 nan 0.000 0.441 11 K N -0.465 119.989 120.400 0.090 0.000 2.026 11 K HA 0.033 4.288 4.320 -0.107 0.000 0.208 11 K C 2.028 178.674 176.600 0.076 0.000 1.048 11 K CA 1.649 57.966 56.287 0.050 0.000 0.929 11 K CB -0.138 32.418 32.500 0.093 0.000 0.713 11 K HN 0.131 nan 8.250 nan 0.000 0.439 12 M N -0.025 119.675 119.600 0.166 0.000 2.200 12 M HA -0.054 4.362 4.480 -0.107 0.000 0.265 12 M C 1.974 178.319 176.300 0.076 0.000 1.066 12 M CA 1.944 57.330 55.300 0.143 0.000 1.127 12 M CB -1.047 31.642 32.600 0.149 0.000 1.379 12 M HN 0.363 nan 8.290 nan 0.000 0.420 13 T N -3.358 111.228 114.554 0.053 0.000 2.990 13 T HA 0.474 4.760 4.350 -0.107 0.000 0.250 13 T C 1.040 175.746 174.700 0.010 0.000 1.041 13 T CA 0.524 62.646 62.100 0.037 0.000 1.010 13 T CB 0.180 69.084 68.868 0.060 0.000 1.003 13 T HN 0.521 nan 8.240 nan 0.000 0.499 17 E N 4.438 124.645 120.200 0.011 0.000 2.351 17 E HA 0.055 4.341 4.350 -0.107 0.000 0.266 17 E C -1.952 174.684 176.600 0.060 0.000 1.031 17 E CA -1.287 55.132 56.400 0.032 0.000 0.911 17 E CB 0.860 30.575 29.700 0.026 0.000 0.986 17 E HN 0.172 nan 8.360 nan 0.000 0.446 18 P HA -0.115 nan 4.420 nan 0.000 0.220 18 P C 1.273 178.636 177.300 0.104 0.000 1.148 18 P CA 0.451 63.612 63.100 0.100 0.000 0.803 18 P CB 0.289 31.969 31.700 -0.034 0.000 0.782 19 V N -0.673 119.292 119.914 0.086 0.000 2.273 19 V HA -0.133 3.922 4.120 -0.107 0.000 0.242 19 V C 2.369 178.568 176.094 0.176 0.000 1.035 19 V CA 1.525 63.895 62.300 0.116 0.000 1.013 19 V CB -1.073 30.828 31.823 0.129 0.000 0.652 19 V HN -0.049 nan 8.190 nan 0.000 0.452 20 V N -0.078 119.923 119.914 0.145 0.000 2.548 20 V HA -0.154 3.901 4.120 -0.107 0.000 0.249 20 V C 2.473 178.643 176.094 0.126 0.000 1.055 20 V CA 2.243 64.640 62.300 0.162 0.000 1.065 20 V CB 0.171 32.050 31.823 0.093 0.000 0.681 20 V HN 0.625 nan 8.190 nan 0.000 0.462 21 S N -1.338 114.371 115.700 0.015 0.000 2.436 21 S HA -0.028 4.377 4.470 -0.107 0.000 0.228 21 S C 1.410 175.775 174.600 -0.392 0.000 1.014 21 S CA 1.149 59.242 58.200 -0.178 0.000 0.950 21 S CB -0.104 62.842 63.200 -0.425 0.000 0.784 21 S HN 0.728 nan 8.310 nan 0.000 0.504 22 Y N -0.460 119.852 120.300 0.021 0.000 2.435 22 Y HA 0.500 4.983 4.550 -0.112 0.000 0.270 22 Y C 2.094 177.967 175.900 -0.045 0.000 1.093 22 Y CA -0.302 57.731 58.100 -0.112 0.000 1.226 22 Y CB -0.374 37.830 38.460 -0.426 0.000 1.289 22 Y HN 0.183 nan 8.280 nan 0.000 0.529 23 A N -0.512 122.347 122.820 0.065 0.000 2.121 23 A HA -0.013 4.243 4.320 -0.107 0.000 0.218 23 A C 0.829 178.112 177.584 -0.500 0.000 1.154 23 A CA 1.387 53.284 52.037 -0.233 0.000 0.679 23 A CB -0.821 17.938 19.000 -0.402 0.000 0.795 23 A HN 0.397 nan 8.150 nan 0.000 0.458 24 F N -3.149 116.897 119.950 0.160 0.000 2.775 24 F HA 0.288 4.769 4.527 -0.077 0.000 0.313 24 F C 0.112 176.014 175.800 0.170 0.000 1.121 24 F CA -1.029 57.057 58.000 0.145 0.000 1.206 24 F CB 0.018 39.078 39.000 0.100 0.000 1.052 24 F HN 0.182 nan 8.300 nan 0.000 0.524 25 Y N 1.797 122.196 120.300 0.165 0.000 2.442 25 Y HA 0.457 4.941 4.550 -0.110 0.000 0.330 25 Y C 1.067 177.012 175.900 0.075 0.000 1.129 25 Y CA 0.817 58.973 58.100 0.094 0.000 1.365 25 Y CB 0.064 38.528 38.460 0.006 0.000 1.233 25 Y HN 0.365 nan 8.280 nan 0.000 0.529 26 G N 3.140 111.819 108.800 -0.201 0.000 2.569 26 G HA2 -0.309 3.587 3.960 -0.107 0.000 0.259 26 G HA3 -0.309 3.587 3.960 -0.107 0.000 0.259 26 G C 0.663 175.569 174.900 0.010 0.000 1.263 26 G CA -0.202 44.729 45.100 -0.281 0.000 0.928 26 G HN 0.857 nan 8.290 nan 0.000 0.572 27 c N -1.036 117.545 118.600 -0.032 0.000 2.673 27 c HA 0.407 4.913 4.570 -0.107 0.000 0.264 27 c C 1.818 175.693 174.090 -0.357 0.000 1.304 27 c CA 1.292 57.555 56.329 -0.110 0.000 1.727 27 c CB -1.117 41.283 42.510 -0.184 0.000 1.932 27 c HN 0.486 nan 8.230 nan 0.000 0.563 28 Y N -2.340 118.050 120.300 0.151 0.000 2.432 28 Y HA 0.149 4.631 4.550 -0.113 0.000 0.252 28 Y C 2.198 178.204 175.900 0.177 0.000 1.097 28 Y CA 0.008 58.215 58.100 0.178 0.000 1.250 28 Y CB -0.340 38.259 38.460 0.232 0.000 1.245 28 Y HN 0.212 nan 8.280 nan 0.000 0.522 29 c N 0.139 118.923 118.600 0.306 0.000 2.481 29 c HA 0.272 4.778 4.570 -0.107 0.000 0.275 29 c C 1.871 176.047 174.090 0.145 0.000 1.419 29 c CA 0.526 57.019 56.329 0.272 0.000 1.773 29 c CB -1.410 41.290 42.510 0.318 0.000 1.862 29 c HN 0.537 nan 8.230 nan 0.000 0.530 30 G N 0.169 109.027 108.800 0.097 0.000 2.510 30 G HA2 0.404 4.300 3.960 -0.107 0.000 0.280 30 G HA3 0.404 4.300 3.960 -0.107 0.000 0.280 30 G C -0.405 174.519 174.900 0.041 0.000 1.386 30 G CA -0.147 44.946 45.100 -0.012 0.000 1.047 30 G HN 0.348 nan 8.290 nan 0.000 0.527 31 S N -0.194 115.529 115.700 0.037 0.000 2.533 31 S HA 0.474 4.880 4.470 -0.107 0.000 0.282 31 S C 0.927 175.573 174.600 0.077 0.000 1.304 31 S CA 0.611 58.855 58.200 0.074 0.000 1.063 31 S CB 0.243 63.500 63.200 0.094 0.000 0.881 31 S HN 1.845 nan 8.310 nan 0.000 0.493 32 G N 2.011 110.861 108.800 0.085 0.000 2.568 32 G HA2 0.355 4.250 3.960 -0.107 0.000 0.222 32 G HA3 0.355 4.250 3.960 -0.107 0.000 0.222 32 G C -0.035 174.905 174.900 0.067 0.000 1.321 32 G CA -0.292 44.852 45.100 0.074 0.000 0.893 32 G HN 1.889 nan 8.290 nan 0.000 0.569 33 G N -2.778 106.002 108.800 -0.033 0.000 2.277 33 G HA2 0.784 4.680 3.960 -0.107 0.000 0.272 33 G HA3 0.784 4.680 3.960 -0.107 0.000 0.272 33 G C -0.824 173.901 174.900 -0.293 0.000 1.692 33 G CA 1.060 45.948 45.100 -0.353 0.000 0.926 33 G HN 2.879 nan 8.290 nan 0.000 0.720 34 R N -0.384 119.814 120.500 -0.504 0.000 2.752 34 R HA 1.159 5.435 4.340 -0.107 0.000 0.271 34 R C 1.196 177.430 176.300 -0.111 0.000 1.026 34 R CA 1.095 57.122 56.100 -0.121 0.000 0.901 34 R CB 0.846 31.125 30.300 -0.035 0.000 1.243 34 R HN 2.998 nan 8.270 nan 0.000 0.463 35 G N 0.481 109.339 108.800 0.096 0.000 2.568 35 G HA2 -0.065 3.830 3.960 -0.107 0.000 0.222 35 G HA3 -0.065 3.830 3.960 -0.107 0.000 0.222 35 G C -0.280 174.726 174.900 0.175 0.000 1.321 35 G CA 0.208 45.365 45.100 0.095 0.000 0.893 35 G HN 1.142 nan 8.290 nan 0.000 0.569 36 K N 1.128 121.581 120.400 0.088 0.000 2.185 36 K HA 0.583 4.839 4.320 -0.107 0.000 0.269 36 K C -2.387 174.243 176.600 0.051 0.000 0.987 36 K CA -1.729 54.563 56.287 0.008 0.000 0.865 36 K CB 1.280 33.760 32.500 -0.033 0.000 1.090 36 K HN 0.262 nan 8.250 nan 0.000 0.450 37 P HA -0.084 nan 4.420 nan 0.000 0.260 37 P C -0.287 176.955 177.300 -0.098 0.000 1.172 37 P CA 0.014 63.115 63.100 0.003 0.000 0.760 37 P CB 0.447 32.055 31.700 -0.153 0.000 0.773 38 K N 2.028 122.303 120.400 -0.209 0.000 2.211 38 K HA -0.044 4.211 4.320 -0.107 0.000 0.203 38 K C 0.732 177.139 176.600 -0.323 0.000 1.050 38 K CA 1.404 57.438 56.287 -0.422 0.000 0.945 38 K CB -0.433 31.415 32.500 -1.088 0.000 0.732 38 K HN 0.685 nan 8.250 nan 0.000 0.451 39 D N -3.486 116.808 120.400 -0.176 0.000 2.865 39 D HA 0.192 4.767 4.640 -0.107 0.000 0.343 39 D C 0.467 176.780 176.300 0.022 0.000 1.372 39 D CA -0.028 53.947 54.000 -0.042 0.000 0.862 39 D CB 0.008 40.822 40.800 0.023 0.000 1.425 39 D HN -0.176 nan 8.370 nan 0.000 0.501 40 A N -0.310 122.548 122.820 0.062 0.000 1.930 40 A HA -0.035 4.221 4.320 -0.107 0.000 0.217 40 A C 1.928 179.584 177.584 0.120 0.000 1.175 40 A CA 2.490 54.573 52.037 0.076 0.000 0.627 40 A CB -1.229 17.819 19.000 0.080 0.000 0.815 40 A HN 0.597 nan 8.150 nan 0.000 0.443 41 T N -0.118 114.524 114.554 0.147 0.000 2.708 41 T HA -0.156 4.129 4.350 -0.107 0.000 0.266 41 T C 1.727 176.580 174.700 0.256 0.000 1.037 41 T CA 1.719 63.928 62.100 0.182 0.000 1.146 41 T CB -0.390 68.407 68.868 -0.118 0.000 0.865 41 T HN 0.569 nan 8.240 nan 0.000 0.435 42 D N 0.662 121.202 120.400 0.234 0.000 2.144 42 D HA -0.065 4.511 4.640 -0.107 0.000 0.199 42 D C 2.256 178.699 176.300 0.239 0.000 0.984 42 D CA 0.859 55.031 54.000 0.285 0.000 0.834 42 D CB -0.171 40.737 40.800 0.180 0.000 0.955 42 D HN 0.240 nan 8.370 nan 0.000 0.465 43 R N -0.632 119.953 120.500 0.141 0.000 2.148 43 R HA -0.066 4.209 4.340 -0.107 0.000 0.227 43 R C 2.139 178.517 176.300 0.129 0.000 1.103 43 R CA 1.163 57.325 56.100 0.103 0.000 0.983 43 R CB -0.304 30.016 30.300 0.034 0.000 0.874 43 R HN 0.256 nan 8.270 nan 0.000 0.451 44 c N -0.613 118.055 118.600 0.113 0.000 2.453 44 c HA -0.101 4.404 4.570 -0.107 0.000 0.277 44 c C 2.807 176.894 174.090 -0.005 0.000 1.262 44 c CA 0.332 56.654 56.329 -0.013 0.000 1.718 44 c CB -0.935 41.496 42.510 -0.132 0.000 2.031 44 c HN 0.660 nan 8.230 nan 0.000 0.480 45 c N 0.173 118.888 118.600 0.191 0.000 2.425 45 c HA -0.124 4.381 4.570 -0.107 0.000 0.277 45 c C 2.430 176.622 174.090 0.170 0.000 1.280 45 c CA 0.928 57.402 56.329 0.241 0.000 1.744 45 c CB -1.690 41.057 42.510 0.395 0.000 1.989 45 c HN 0.678 nan 8.230 nan 0.000 0.491 46 F N 1.693 121.604 119.950 -0.066 0.000 2.102 46 F HA -0.142 4.321 4.527 -0.106 0.000 0.298 46 F C 2.237 177.902 175.800 -0.226 0.000 1.105 46 F CA 1.783 59.572 58.000 -0.352 0.000 1.239 46 F CB -0.568 38.089 39.000 -0.572 0.000 0.991 46 F HN 0.027 nan 8.300 nan 0.000 0.474 47 V N 0.507 120.310 119.914 -0.185 0.000 2.407 47 V HA -0.337 3.718 4.120 -0.107 0.000 0.248 47 V C 2.587 178.528 176.094 -0.255 0.000 1.055 47 V CA 2.318 64.470 62.300 -0.248 0.000 1.049 47 V CB -1.085 30.676 31.823 -0.103 0.000 0.662 47 V HN 0.551 nan 8.190 nan 0.000 0.455 48 H N 0.023 118.906 119.070 -0.311 0.000 2.357 48 H HA -0.164 4.314 4.556 -0.130 0.000 0.301 48 H C 2.118 177.172 175.328 -0.457 0.000 1.082 48 H CA 1.913 57.719 56.048 -0.403 0.000 1.342 48 H CB 0.089 29.605 29.762 -0.410 0.000 1.389 48 H HN 0.398 nan 8.280 nan 0.000 0.511 49 D N 0.191 120.367 120.400 -0.373 0.000 2.104 49 D HA -0.144 4.432 4.640 -0.107 0.000 0.194 49 D C 2.530 178.633 176.300 -0.328 0.000 0.994 49 D CA 1.300 55.101 54.000 -0.332 0.000 0.830 49 D CB -0.751 39.959 40.800 -0.150 0.000 0.959 49 D HN 0.368 nan 8.370 nan 0.000 0.452 50 c N 0.058 118.396 118.600 -0.435 0.000 2.422 50 c HA -0.112 4.394 4.570 -0.107 0.000 0.279 50 c C 3.019 176.965 174.090 -0.240 0.000 1.305 50 c CA -0.017 56.093 56.329 -0.365 0.000 1.757 50 c CB -1.014 41.204 42.510 -0.486 0.000 1.962 50 c HN 0.494 nan 8.230 nan 0.000 0.499 51 c N -0.272 118.178 118.600 -0.251 0.000 2.425 51 c HA -0.112 4.394 4.570 -0.107 0.000 0.277 51 c C 2.601 176.653 174.090 -0.064 0.000 1.280 51 c CA 0.936 57.163 56.329 -0.170 0.000 1.744 51 c CB -1.418 40.971 42.510 -0.202 0.000 1.989 51 c HN 0.651 nan 8.230 nan 0.000 0.491 52 Y N 0.869 120.948 120.300 -0.370 0.000 2.314 52 Y HA -0.029 4.427 4.550 -0.157 0.000 0.293 52 Y C 2.459 178.235 175.900 -0.207 0.000 1.129 52 Y CA 1.565 59.477 58.100 -0.314 0.000 1.201 52 Y CB -0.947 37.295 38.460 -0.363 0.000 0.999 52 Y HN 0.491 nan 8.280 nan 0.000 0.541 53 E N 0.395 120.579 120.200 -0.026 0.000 2.204 53 E HA -0.193 4.093 4.350 -0.107 0.000 0.195 53 E C 1.476 178.038 176.600 -0.065 0.000 0.990 53 E CA 0.993 57.364 56.400 -0.049 0.000 0.821 53 E CB 0.056 29.716 29.700 -0.066 0.000 0.750 53 E HN 0.427 nan 8.360 nan 0.000 0.477 54 K N -0.118 120.233 120.400 -0.081 0.000 2.432 54 K HA 0.052 4.307 4.320 -0.107 0.000 0.196 54 K C 0.123 176.671 176.600 -0.088 0.000 1.038 54 K CA 0.035 56.273 56.287 -0.082 0.000 0.986 54 K CB 0.661 33.107 32.500 -0.089 0.000 0.782 54 K HN -0.056 nan 8.250 nan 0.000 0.485 55 V N 3.055 122.903 119.914 -0.111 0.000 2.427 55 V HA 0.034 4.090 4.120 -0.107 0.000 0.268 55 V C 0.280 176.315 176.094 -0.099 0.000 1.046 55 V CA -0.035 62.188 62.300 -0.128 0.000 0.970 55 V CB 0.698 32.396 31.823 -0.208 0.000 1.001 55 V HN 0.251 nan 8.190 nan 0.000 0.476 68 P HA -0.151 nan 4.420 nan 0.000 0.215 68 P C 1.218 178.144 177.300 -0.623 0.000 1.153 68 P CA 1.034 63.713 63.100 -0.703 0.000 0.853 68 P CB 0.704 31.573 31.700 -1.385 0.000 0.788 69 K N -1.736 118.304 120.400 -0.600 0.000 2.243 69 K HA -0.047 4.209 4.320 -0.107 0.000 0.201 69 K C 1.351 177.281 176.600 -1.116 0.000 1.051 69 K CA 0.948 56.712 56.287 -0.871 0.000 0.970 69 K CB -0.102 31.692 32.500 -1.178 0.000 0.755 69 K HN 0.172 nan 8.250 nan 0.000 0.465 70 W N 0.704 121.883 121.300 -0.202 0.000 2.870 70 W HA 0.231 4.981 4.660 0.149 0.000 0.358 70 W C -0.380 176.091 176.519 -0.081 0.000 1.043 70 W CA -0.942 56.232 57.345 -0.285 0.000 1.692 70 W CB 0.710 30.082 29.460 -0.147 0.000 1.100 70 W HN -0.196 nan 8.180 nan 0.000 0.557 71 D N 0.922 121.371 120.400 0.083 0.000 2.229 71 D HA 0.116 4.692 4.640 -0.107 0.000 0.249 71 D C -0.259 176.108 176.300 0.111 0.000 1.027 71 D CA 0.058 54.134 54.000 0.126 0.000 0.923 71 D CB 1.333 42.176 40.800 0.072 0.000 1.174 71 D HN -0.164 nan 8.370 nan 0.000 0.443 72 D N 0.305 120.756 120.400 0.085 0.000 2.253 72 D HA 0.250 4.826 4.640 -0.107 0.000 0.249 72 D C -0.213 176.086 176.300 -0.001 0.000 1.049 72 D CA -0.084 53.882 54.000 -0.056 0.000 0.929 72 D CB 1.147 41.917 40.800 -0.051 0.000 1.176 72 D HN 0.319 nan 8.370 nan 0.000 0.437 73 Y N -2.164 118.199 120.300 0.104 0.000 2.686 73 Y HA 0.549 5.033 4.550 -0.110 0.000 0.330 73 Y C -0.111 175.859 175.900 0.116 0.000 1.082 73 Y CA -1.251 56.897 58.100 0.081 0.000 1.158 73 Y CB 0.232 38.723 38.460 0.051 0.000 1.333 73 Y HN -0.039 nan 8.280 nan 0.000 0.519 74 T N 2.457 117.223 114.554 0.353 0.000 2.749 74 T HA 0.500 4.785 4.350 -0.107 0.000 0.287 74 T C -1.320 173.567 174.700 0.312 0.000 0.970 74 T CA -0.486 61.749 62.100 0.225 0.000 0.980 74 T CB -0.283 68.648 68.868 0.105 0.000 0.924 74 T HN 0.657 nan 8.240 nan 0.000 0.456 75 Y N 0.287 120.670 120.300 0.138 0.000 2.609 75 Y HA 0.836 5.324 4.550 -0.103 0.000 0.342 75 Y C -0.437 175.462 175.900 -0.002 0.000 1.058 75 Y CA -1.510 56.612 58.100 0.036 0.000 1.055 75 Y CB 1.224 39.700 38.460 0.027 0.000 1.292 75 Y HN 0.657 nan 8.280 nan 0.000 0.476 76 S N -0.659 114.991 115.700 -0.084 0.000 2.638 76 S HA 0.592 4.998 4.470 -0.107 0.000 0.274 76 S C -2.109 172.469 174.600 -0.038 0.000 1.157 76 S CA -0.949 57.179 58.200 -0.120 0.000 0.826 76 S CB 1.133 64.311 63.200 -0.036 0.000 1.139 76 S HN 0.716 nan 8.310 nan 0.000 0.474 77 W N 1.526 122.853 121.300 0.046 0.000 2.291 77 W HA 0.574 5.166 4.660 -0.113 0.000 0.312 77 W C 0.293 176.838 176.519 0.044 0.000 1.061 77 W CA -0.305 57.087 57.345 0.078 0.000 1.296 77 W CB 1.075 30.581 29.460 0.076 0.000 1.223 77 W HN 0.651 nan 8.180 nan 0.000 0.421 78 K N 4.117 124.657 120.400 0.232 0.000 2.358 78 K HA 0.168 4.424 4.320 -0.107 0.000 0.260 78 K C 0.351 177.041 176.600 0.149 0.000 0.956 78 K CA -0.380 55.997 56.287 0.149 0.000 0.834 78 K CB 0.555 33.105 32.500 0.083 0.000 1.102 78 K HN 0.488 nan 8.250 nan 0.000 0.431 79 N N 3.074 121.849 118.700 0.125 0.000 2.696 79 N HA -0.237 4.439 4.740 -0.107 0.000 0.249 79 N C 0.508 176.089 175.510 0.118 0.000 1.090 79 N CA 1.595 54.704 53.050 0.098 0.000 0.716 79 N CB -1.104 37.423 38.487 0.068 0.000 1.020 79 N HN 1.096 nan 8.380 nan 0.000 0.548 80 G N -3.212 105.697 108.800 0.182 0.000 2.195 80 G HA2 -0.262 3.634 3.960 -0.107 0.000 0.224 80 G HA3 -0.262 3.634 3.960 -0.107 0.000 0.224 80 G C 0.167 175.268 174.900 0.336 0.000 0.990 80 G CA 0.476 45.700 45.100 0.206 0.000 0.639 80 G HN 0.529 nan 8.290 nan 0.000 0.514 81 T N 0.813 115.550 114.554 0.304 0.000 2.932 81 T HA 0.690 4.975 4.350 -0.107 0.000 0.289 81 T C 0.218 174.950 174.700 0.054 0.000 1.039 81 T CA -0.491 61.727 62.100 0.197 0.000 1.024 81 T CB 2.141 71.059 68.868 0.082 0.000 1.090 81 T HN 0.296 nan 8.240 nan 0.000 0.496 82 I N 1.873 122.289 120.570 -0.256 0.000 2.395 82 I HA 0.358 4.463 4.170 -0.107 0.000 0.289 82 I C -0.576 175.412 176.117 -0.216 0.000 1.023 82 I CA -0.580 60.417 61.300 -0.505 0.000 1.350 82 I CB 1.118 38.721 38.000 -0.661 0.000 1.409 82 I HN 0.187 nan 8.210 nan 0.000 0.507 83 V N 6.248 126.082 119.914 -0.134 0.000 2.378 83 V HA 0.225 4.280 4.120 -0.107 0.000 0.288 83 V C -0.208 175.868 176.094 -0.030 0.000 1.016 83 V CA -0.634 61.628 62.300 -0.064 0.000 0.840 83 V CB 1.390 33.199 31.823 -0.023 0.000 0.994 83 V HN 0.815 nan 8.190 nan 0.000 0.431 84 c N 4.811 123.374 118.600 -0.062 0.000 2.514 84 c HA 0.751 5.256 4.570 -0.107 0.000 0.392 84 c C 1.277 175.353 174.090 -0.023 0.000 1.294 84 c CA 0.313 56.611 56.329 -0.053 0.000 1.957 84 c CB -0.205 42.212 42.510 -0.156 0.000 2.541 84 c HN 1.100 nan 8.230 nan 0.000 0.569 85 G N 1.204 110.015 108.800 0.018 0.000 3.291 85 G HA2 0.803 4.699 3.960 -0.107 0.000 0.173 85 G HA3 0.803 4.699 3.960 -0.107 0.000 0.173 85 G C 0.024 174.939 174.900 0.025 0.000 1.099 85 G CA 0.305 45.413 45.100 0.013 0.000 0.794 85 G HN 1.585 nan 8.290 nan 0.000 0.651 89 D N 2.680 123.084 120.400 0.007 0.000 2.339 89 D HA 0.128 4.704 4.640 -0.107 0.000 0.241 89 D C -1.206 175.089 176.300 -0.009 0.000 1.183 89 D CA -1.544 52.458 54.000 0.003 0.000 0.859 89 D CB 2.051 42.860 40.800 0.015 0.000 1.067 89 D HN -0.046 nan 8.370 nan 0.000 0.484 90 P HA -0.098 nan 4.420 nan 0.000 0.220 90 P C 1.656 178.928 177.300 -0.046 0.000 1.148 90 P CA 0.300 63.380 63.100 -0.034 0.000 0.803 90 P CB 0.224 31.904 31.700 -0.033 0.000 0.782 91 c N 0.388 118.964 118.600 -0.040 0.000 2.476 91 c HA 0.010 4.516 4.570 -0.107 0.000 0.278 91 c C 2.667 176.721 174.090 -0.060 0.000 1.274 91 c CA 0.972 57.268 56.329 -0.055 0.000 1.713 91 c CB -1.376 41.107 42.510 -0.046 0.000 2.039 91 c HN 0.147 nan 8.230 nan 0.000 0.484 92 K N 0.458 120.845 120.400 -0.021 0.000 2.097 92 K HA -0.164 4.092 4.320 -0.107 0.000 0.205 92 K C 2.261 178.841 176.600 -0.033 0.000 1.050 92 K CA 1.380 57.680 56.287 0.022 0.000 0.938 92 K CB -0.265 32.287 32.500 0.086 0.000 0.718 92 K HN 0.497 nan 8.250 nan 0.000 0.442 93 K N 1.597 121.963 120.400 -0.057 0.000 2.148 93 K HA -0.210 4.045 4.320 -0.107 0.000 0.204 93 K C 2.064 178.557 176.600 -0.179 0.000 1.050 93 K CA 1.416 57.633 56.287 -0.117 0.000 0.942 93 K CB 0.093 32.548 32.500 -0.075 0.000 0.724 93 K HN 0.150 nan 8.250 nan 0.000 0.446 94 E N 0.206 120.319 120.200 -0.146 0.000 2.085 94 E HA -0.182 4.104 4.350 -0.107 0.000 0.194 94 E C 1.765 178.238 176.600 -0.212 0.000 0.994 94 E CA 1.419 57.723 56.400 -0.159 0.000 0.801 94 E CB 0.062 29.686 29.700 -0.127 0.000 0.743 94 E HN 0.116 nan 8.360 nan 0.000 0.453 95 V N 0.861 120.633 119.914 -0.236 0.000 2.295 95 V HA -0.319 3.737 4.120 -0.107 0.000 0.246 95 V C 2.674 178.519 176.094 -0.415 0.000 1.049 95 V CA 1.697 63.823 62.300 -0.290 0.000 1.024 95 V CB -0.622 31.079 31.823 -0.204 0.000 0.648 95 V HN 0.633 nan 8.190 nan 0.000 0.447 96 c N 0.390 118.544 118.600 -0.743 0.000 2.413 96 c HA -0.169 4.337 4.570 -0.107 0.000 0.276 96 c C 2.799 176.546 174.090 -0.573 0.000 1.248 96 c CA 1.354 56.977 56.329 -1.176 0.000 1.742 96 c CB -1.077 40.747 42.510 -1.143 0.000 2.017 96 c HN 0.602 nan 8.230 nan 0.000 0.481 97 E N -0.158 119.820 120.200 -0.370 0.000 2.153 97 E HA -0.162 4.124 4.350 -0.107 0.000 0.194 97 E C 2.270 178.742 176.600 -0.214 0.000 0.988 97 E CA 1.474 57.724 56.400 -0.250 0.000 0.811 97 E CB -0.693 28.893 29.700 -0.189 0.000 0.746 97 E HN 0.775 nan 8.360 nan 0.000 0.466 98 c N 1.257 119.738 118.600 -0.198 0.000 2.432 98 c HA -0.132 4.374 4.570 -0.107 0.000 0.277 98 c C 2.284 176.288 174.090 -0.144 0.000 1.249 98 c CA 0.702 56.949 56.329 -0.136 0.000 1.725 98 c CB -0.762 41.716 42.510 -0.053 0.000 2.028 98 c HN 0.394 nan 8.230 nan 0.000 0.477 99 D N 0.539 120.799 120.400 -0.233 0.000 2.097 99 D HA -0.124 4.452 4.640 -0.107 0.000 0.197 99 D C 2.152 178.356 176.300 -0.160 0.000 0.984 99 D CA 1.086 54.870 54.000 -0.360 0.000 0.826 99 D CB -0.502 40.149 40.800 -0.249 0.000 0.973 99 D HN 0.528 nan 8.370 nan 0.000 0.460 100 K N 0.768 121.043 120.400 -0.209 0.000 2.009 100 K HA -0.147 4.108 4.320 -0.107 0.000 0.210 100 K C 2.036 178.541 176.600 -0.159 0.000 1.049 100 K CA 1.522 57.694 56.287 -0.192 0.000 0.929 100 K CB -0.144 32.213 32.500 -0.238 0.000 0.714 100 K HN 0.035 nan 8.250 nan 0.000 0.440 101 A N 1.014 123.733 122.820 -0.168 0.000 1.908 101 A HA -0.138 4.118 4.320 -0.107 0.000 0.218 101 A C 2.340 179.796 177.584 -0.213 0.000 1.181 101 A CA 2.071 54.012 52.037 -0.160 0.000 0.627 101 A CB -0.837 18.075 19.000 -0.148 0.000 0.818 101 A HN 0.549 nan 8.150 nan 0.000 0.445 102 A N -0.320 122.334 122.820 -0.277 0.000 1.898 102 A HA 0.212 4.468 4.320 -0.107 0.000 0.216 102 A C 2.497 179.673 177.584 -0.679 0.000 1.181 102 A CA 1.963 53.680 52.037 -0.534 0.000 0.620 102 A CB -0.966 17.659 19.000 -0.626 0.000 0.819 102 A HN 1.055 nan 8.150 nan 0.000 0.442 103 A N -0.210 122.453 122.820 -0.262 0.000 1.930 103 A HA -0.025 4.231 4.320 -0.107 0.000 0.217 103 A C 2.101 179.640 177.584 -0.075 0.000 1.175 103 A CA 1.421 53.392 52.037 -0.110 0.000 0.627 103 A CB -0.549 18.467 19.000 0.026 0.000 0.815 103 A HN 0.490 nan 8.150 nan 0.000 0.443 104 I N -1.083 119.433 120.570 -0.091 0.000 2.202 104 I HA -0.281 3.825 4.170 -0.107 0.000 0.242 104 I C 2.661 178.750 176.117 -0.048 0.000 1.091 104 I CA 1.161 62.436 61.300 -0.041 0.000 1.368 104 I CB -0.450 37.520 38.000 -0.049 0.000 1.058 104 I HN 0.524 nan 8.210 nan 0.000 0.410 105 c N 0.948 119.472 118.600 -0.128 0.000 2.401 105 c HA -0.244 4.262 4.570 -0.107 0.000 0.276 105 c C 2.813 176.906 174.090 0.005 0.000 1.233 105 c CA 0.872 57.138 56.329 -0.105 0.000 1.753 105 c CB -1.156 41.229 42.510 -0.208 0.000 2.029 105 c HN 0.432 nan 8.230 nan 0.000 0.478 106 F N 1.027 120.926 119.950 -0.085 0.000 2.171 106 F HA -0.029 4.423 4.527 -0.126 0.000 0.300 106 F C 2.633 178.419 175.800 -0.024 0.000 1.090 106 F CA 1.478 59.414 58.000 -0.107 0.000 1.293 106 F CB -1.095 37.688 39.000 -0.361 0.000 1.013 106 F HN 0.251 nan 8.300 nan 0.000 0.486 107 R N 0.947 121.543 120.500 0.160 0.000 2.066 107 R HA -0.128 4.148 4.340 -0.107 0.000 0.232 107 R C 1.481 177.836 176.300 0.091 0.000 1.131 107 R CA 1.702 57.865 56.100 0.105 0.000 0.955 107 R CB -0.814 29.533 30.300 0.078 0.000 0.851 107 R HN 0.156 nan 8.270 nan 0.000 0.432 108 D N 0.448 120.893 120.400 0.075 0.000 2.351 108 D HA -0.099 4.477 4.640 -0.107 0.000 0.216 108 D C 0.546 176.897 176.300 0.084 0.000 0.968 108 D CA 0.832 54.870 54.000 0.064 0.000 0.899 108 D CB -0.104 40.721 40.800 0.041 0.000 0.907 108 D HN 0.268 nan 8.370 nan 0.000 0.514 109 N N 0.067 118.840 118.700 0.123 0.000 2.235 109 N HA 0.025 4.700 4.740 -0.107 0.000 0.231 109 N C 1.220 176.836 175.510 0.177 0.000 1.177 109 N CA -0.177 52.957 53.050 0.140 0.000 0.874 109 N CB 0.886 39.465 38.487 0.154 0.000 1.097 109 N HN 0.036 nan 8.380 nan 0.000 0.518 110 L N 2.249 123.563 121.223 0.152 0.000 2.191 110 L HA -0.130 4.146 4.340 -0.107 0.000 0.212 110 L C 2.322 179.271 176.870 0.132 0.000 1.103 110 L CA 1.724 56.644 54.840 0.133 0.000 0.769 110 L CB -0.276 41.820 42.059 0.062 0.000 0.908 110 L HN 0.206 nan 8.230 nan 0.000 0.438 111 K N -1.723 118.743 120.400 0.111 0.000 2.147 111 K HA -0.098 4.157 4.320 -0.107 0.000 0.205 111 K C 1.301 177.977 176.600 0.127 0.000 1.049 111 K CA 1.696 58.042 56.287 0.098 0.000 0.936 111 K CB -0.763 31.782 32.500 0.074 0.000 0.722 111 K HN 0.438 nan 8.250 nan 0.000 0.446 112 T N -2.675 111.972 114.554 0.156 0.000 3.105 112 T HA 0.033 4.319 4.350 -0.107 0.000 0.253 112 T C -0.024 174.811 174.700 0.225 0.000 1.047 112 T CA -0.736 61.461 62.100 0.162 0.000 0.944 112 T CB -0.445 68.504 68.868 0.135 0.000 1.016 112 T HN 0.255 nan 8.240 nan 0.000 0.544 113 Y N 3.496 123.864 120.300 0.113 0.000 2.713 113 Y HA 0.347 4.830 4.550 -0.112 0.000 0.341 113 Y C -0.294 175.722 175.900 0.192 0.000 1.167 113 Y CA -0.688 57.498 58.100 0.142 0.000 1.503 113 Y CB 0.034 38.513 38.460 0.033 0.000 1.199 113 Y HN -0.036 nan 8.280 nan 0.000 0.525 114 K N 6.545 126.987 120.400 0.071 0.000 2.240 114 K HA 0.153 4.408 4.320 -0.107 0.000 0.271 114 K C 0.943 177.466 176.600 -0.128 0.000 1.018 114 K CA -0.709 55.573 56.287 -0.008 0.000 0.874 114 K CB 1.334 33.730 32.500 -0.175 0.000 1.098 114 K HN 0.503 nan 8.250 nan 0.000 0.458 115 K N 3.956 124.350 120.400 -0.009 0.000 2.281 115 K HA -0.200 4.056 4.320 -0.107 0.000 0.203 115 K C 0.984 177.519 176.600 -0.109 0.000 1.046 115 K CA 1.477 57.773 56.287 0.014 0.000 0.938 115 K CB 0.207 32.749 32.500 0.069 0.000 0.737 115 K HN 0.669 nan 8.250 nan 0.000 0.458 116 R N -1.222 119.139 120.500 -0.232 0.000 2.237 116 R HA -0.098 4.177 4.340 -0.107 0.000 0.219 116 R C 0.875 177.004 176.300 -0.285 0.000 1.080 116 R CA 1.052 56.982 56.100 -0.283 0.000 0.995 116 R CB -0.408 29.649 30.300 -0.405 0.000 0.875 116 R HN 0.113 nan 8.270 nan 0.000 0.462 117 Y N 0.311 120.395 120.300 -0.359 0.000 2.458 117 Y HA 0.273 4.758 4.550 -0.108 0.000 0.256 117 Y C 1.852 177.310 175.900 -0.736 0.000 1.159 117 Y CA -0.695 57.012 58.100 -0.656 0.000 1.261 117 Y CB 0.075 37.822 38.460 -1.187 0.000 1.119 117 Y HN 0.017 nan 8.280 nan 0.000 0.524 118 M N -0.244 119.206 119.600 -0.250 0.000 2.296 118 M HA 0.008 4.424 4.480 -0.107 0.000 0.265 118 M C 0.676 177.035 176.300 0.099 0.000 1.064 118 M CA 1.465 56.755 55.300 -0.018 0.000 1.109 118 M CB 0.318 32.958 32.600 0.067 0.000 1.396 118 M HN 0.152 nan 8.290 nan 0.000 0.430 119 A N -0.583 122.281 122.820 0.073 0.000 3.234 119 A HA 0.219 4.475 4.320 -0.107 0.000 0.247 119 A C -1.161 176.480 177.584 0.096 0.000 0.938 119 A CA -0.616 51.473 52.037 0.087 0.000 1.039 119 A CB -0.424 18.559 19.000 -0.028 0.000 1.197 119 A HN 0.418 nan 8.150 nan 0.000 0.498 120 Y N 1.746 122.036 120.300 -0.016 0.000 2.721 120 Y HA 0.308 4.792 4.550 -0.110 0.000 0.329 120 Y C -2.200 173.699 175.900 -0.002 0.000 1.211 120 Y CA -1.078 57.013 58.100 -0.016 0.000 1.512 120 Y CB 0.309 38.748 38.460 -0.035 0.000 1.249 120 Y HN 0.347 nan 8.280 nan 0.000 0.549 121 P HA 0.003 nan 4.420 nan 0.000 0.265 121 P C -0.503 176.573 177.300 -0.373 0.000 1.222 121 P CA 0.018 62.886 63.100 -0.386 0.000 0.767 121 P CB 0.399 31.870 31.700 -0.382 0.000 0.801 125 L N 2.057 123.187 121.223 -0.154 0.000 2.599 125 L HA 0.245 4.521 4.340 -0.107 0.000 0.230 125 L C 0.479 177.394 176.870 0.074 0.000 1.141 125 L CA 0.303 55.095 54.840 -0.080 0.000 0.877 125 L CB 0.081 41.985 42.059 -0.258 0.000 1.009 125 L HN 0.376 nan 8.230 nan 0.000 0.447 126 c N 0.013 118.650 118.600 0.063 0.000 2.514 126 c HA 0.279 4.785 4.570 -0.107 0.000 0.392 126 c C 1.414 175.527 174.090 0.038 0.000 1.294 126 c CA -0.934 55.444 56.329 0.081 0.000 1.957 126 c CB 0.508 43.035 42.510 0.027 0.000 2.541 126 c HN 0.414 nan 8.230 nan 0.000 0.569 127 S N 2.602 118.328 115.700 0.044 0.000 2.572 127 S HA 0.007 4.413 4.470 -0.107 0.000 0.262 127 S C 1.433 176.050 174.600 0.028 0.000 1.375 127 S CA 0.397 58.617 58.200 0.033 0.000 0.996 127 S CB 0.565 63.784 63.200 0.033 0.000 0.892 127 S HN 0.969 nan 8.310 nan 0.000 0.562 128 S N 2.367 118.083 115.700 0.027 0.000 2.348 128 S HA 0.081 4.487 4.470 -0.107 0.000 0.219 128 S C 0.413 175.039 174.600 0.042 0.000 1.033 128 S CA 0.393 58.611 58.200 0.030 0.000 0.974 128 S CB -0.639 62.576 63.200 0.024 0.000 0.868 128 S HN 0.760 nan 8.310 nan 0.000 0.459 129 K N 2.918 123.341 120.400 0.038 0.000 2.319 129 K HA 0.220 4.476 4.320 -0.107 0.000 0.277 129 K C -0.634 176.002 176.600 0.061 0.000 1.111 129 K CA -0.023 56.289 56.287 0.042 0.000 1.093 129 K CB 0.061 32.577 32.500 0.028 0.000 0.910 129 K HN 0.212 nan 8.250 nan 0.000 0.452 130 S N 2.517 118.270 115.700 0.089 0.000 2.562 130 S HA 0.069 4.475 4.470 -0.107 0.000 0.275 130 S C 0.090 174.762 174.600 0.120 0.000 1.281 130 S CA -0.771 57.518 58.200 0.149 0.000 1.045 130 S CB 1.212 64.531 63.200 0.198 0.000 0.962 130 S HN 0.506 nan 8.310 nan 0.000 0.503 131 E N 1.533 121.780 120.200 0.079 0.000 2.383 131 E HA 0.100 4.385 4.350 -0.107 0.000 0.264 131 E C -0.418 176.301 176.600 0.198 0.000 1.050 131 E CA -0.097 56.291 56.400 -0.020 0.000 0.896 131 E CB 0.519 29.967 29.700 -0.420 0.000 0.982 131 E HN 0.389 nan 8.360 nan 0.000 0.424 132 K N 1.916 122.421 120.400 0.175 0.000 2.098 132 K HA 0.257 4.512 4.320 -0.107 0.000 0.261 132 K C -0.348 176.420 176.600 0.279 0.000 0.987 132 K CA -0.950 55.452 56.287 0.192 0.000 0.916 132 K CB 1.124 33.681 32.500 0.094 0.000 1.039 132 K HN 0.506 nan 8.250 nan 0.000 0.455 133 c N 0.000 118.679 118.600 0.132 0.000 2.653 133 c HA 0.000 4.506 4.570 -0.107 0.000 0.325 133 c CA 0.000 56.324 56.329 -0.009 0.000 1.963 133 c CB 0.000 42.409 42.510 -0.168 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568