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 1gmn_1_B DATA FIRST_RESID 42 DATA SEQUENCE FKKSAKTTLI XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXCKAFXXXX DATA SEQUENCE XXXXXXWFPF NSMXXXXXXX XXXXXXLYEN KDYIRNCIIG KGRSYKGTVS DATA SEQUENCE ITKSGIKcQP WSSMIPHEHS FLPSSYRGKD LQENYcRNPR GEEGGPWcFT DATA SEQUENCE SNPEVRYEVc DIPQCSEV 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 42 F HA 0.000 nan 4.527 nan 0.000 0.279 42 F C 0.000 175.852 175.800 0.086 0.000 0.967 42 F CA 0.000 58.075 58.000 0.125 0.000 1.383 42 F CB 0.000 39.130 39.000 0.216 0.000 1.145 43 K N 1.582 122.119 120.400 0.228 0.000 2.354 43 K HA 0.661 4.981 4.320 0.000 0.000 0.257 43 K C -0.452 176.169 176.600 0.035 0.000 1.062 43 K CA -0.280 56.060 56.287 0.088 0.000 0.971 43 K CB 0.723 33.188 32.500 -0.059 0.000 1.305 43 K HN 0.742 nan 8.250 nan 0.000 0.449 44 K N 1.415 121.814 120.400 -0.002 0.000 2.295 44 K HA 0.206 4.526 4.320 0.000 0.000 0.270 44 K C -0.346 176.160 176.600 -0.157 0.000 1.011 44 K CA -0.301 55.815 56.287 -0.286 0.000 0.953 44 K CB 1.046 33.352 32.500 -0.324 0.000 0.956 44 K HN 0.569 nan 8.250 nan 0.000 0.477 45 S N 0.870 116.419 115.700 -0.250 0.000 2.383 45 S HA 0.519 4.989 4.470 0.000 0.000 0.196 45 S C -0.221 174.300 174.600 -0.131 0.000 1.364 45 S CA -0.310 57.818 58.200 -0.120 0.000 1.212 45 S CB 0.692 63.847 63.200 -0.075 0.000 1.171 45 S HN 1.179 nan 8.310 nan 0.000 0.456 46 A N 2.321 125.078 122.820 -0.105 0.000 2.616 46 A HA 0.411 4.731 4.320 0.000 0.000 0.234 46 A C 1.060 178.623 177.584 -0.035 0.000 1.024 46 A CA 0.855 52.851 52.037 -0.068 0.000 0.758 46 A CB -0.848 18.131 19.000 -0.034 0.000 0.939 46 A HN 1.844 nan 8.150 nan 0.000 0.510 47 K N 1.147 121.537 120.400 -0.017 0.000 5.163 47 K HA 0.082 4.402 4.320 0.000 0.000 0.320 47 K C 0.222 176.825 176.600 0.005 0.000 0.822 47 K CA 1.739 58.029 56.287 0.005 0.000 0.981 47 K CB -2.443 30.064 32.500 0.011 0.000 1.877 47 K HN 2.137 nan 8.250 nan 0.000 0.400 48 T N -0.952 113.608 114.554 0.010 0.000 2.718 48 T HA 0.874 5.224 4.350 0.000 0.000 0.306 48 T C -0.304 174.421 174.700 0.041 0.000 1.485 48 T CA 0.054 62.164 62.100 0.017 0.000 0.997 48 T CB 2.113 70.981 68.868 -0.000 0.000 1.504 48 T HN 1.714 nan 8.240 nan 0.000 0.497 49 T N -0.911 113.675 114.554 0.053 0.000 2.886 49 T HA 0.573 4.923 4.350 0.000 0.000 0.341 49 T C -1.664 173.079 174.700 0.073 0.000 1.839 49 T CA 0.026 62.181 62.100 0.092 0.000 1.052 49 T CB 0.135 69.069 68.868 0.111 0.000 1.715 49 T HN 1.181 nan 8.240 nan 0.000 0.504 50 L N 1.621 122.894 121.223 0.084 0.000 2.376 50 L HA 1.073 5.413 4.340 0.000 0.000 0.267 50 L C 1.057 177.909 176.870 -0.030 0.000 1.035 50 L CA -0.280 54.572 54.840 0.021 0.000 0.800 50 L CB -0.252 41.827 42.059 0.032 0.000 1.290 50 L HN 1.392 nan 8.230 nan 0.000 0.462 85 K N 2.235 122.573 120.400 -0.104 0.000 2.128 85 K HA 0.432 4.752 4.320 0.000 0.000 0.202 85 K C 0.802 177.489 176.600 0.144 0.000 1.050 85 K CA 1.202 57.442 56.287 -0.079 0.000 0.966 85 K CB 0.370 32.712 32.500 -0.262 0.000 0.759 85 K HN 0.736 nan 8.250 nan 0.000 0.454 86 A N 0.895 123.769 122.820 0.090 0.000 2.574 86 A HA 0.585 4.905 4.320 0.000 0.000 0.297 86 A C -1.210 176.385 177.584 0.019 0.000 1.062 86 A CA -0.880 51.221 52.037 0.107 0.000 0.686 86 A CB 0.876 19.948 19.000 0.120 0.000 1.285 86 A HN 0.174 nan 8.150 nan 0.000 0.403 99 F N 2.770 122.567 119.950 -0.255 0.000 2.541 99 F HA 0.820 5.347 4.527 0.000 0.000 0.331 99 F C -0.936 174.578 175.800 -0.477 0.000 1.057 99 F CA -3.075 54.606 58.000 -0.532 0.000 0.975 99 F CB 1.762 40.039 39.000 -1.205 0.000 1.246 99 F HN 0.061 nan 8.300 nan 0.000 0.484 100 P HA 0.125 nan 4.420 nan 0.000 0.253 100 P C -1.049 176.257 177.300 0.010 0.000 1.459 100 P CA 0.456 63.504 63.100 -0.086 0.000 0.908 100 P CB -0.325 31.397 31.700 0.038 0.000 1.470 101 F N -1.568 118.426 119.950 0.074 0.000 2.779 101 F HA 0.633 5.160 4.527 0.000 0.000 0.316 101 F C -1.182 174.685 175.800 0.112 0.000 1.164 101 F CA -1.563 56.463 58.000 0.044 0.000 0.924 101 F CB 0.232 39.242 39.000 0.017 0.000 1.348 101 F HN -0.225 nan 8.300 nan 0.000 0.467 102 N N -1.633 117.309 118.700 0.404 0.000 3.038 102 N HA 0.373 5.113 4.740 0.000 0.000 0.307 102 N C 0.084 175.763 175.510 0.282 0.000 1.441 102 N CA -0.371 52.858 53.050 0.297 0.000 0.772 102 N CB 0.798 39.394 38.487 0.181 0.000 1.651 102 N HN 0.743 nan 8.380 nan 0.000 0.593 103 S N -2.876 112.929 115.700 0.174 0.000 2.559 103 S HA -0.003 4.467 4.470 0.000 0.000 0.250 103 S C 0.969 175.608 174.600 0.064 0.000 0.977 103 S CA 1.222 59.484 58.200 0.103 0.000 0.958 103 S CB -1.283 61.955 63.200 0.063 0.000 0.751 103 S HN 0.840 nan 8.310 nan 0.000 0.534 119 Y N 2.598 122.582 120.300 -0.526 0.000 2.376 119 Y HA 0.716 5.266 4.550 0.000 0.000 0.340 119 Y C -0.186 175.508 175.900 -0.344 0.000 0.965 119 Y CA -0.525 57.226 58.100 -0.581 0.000 1.078 119 Y CB 2.212 39.910 38.460 -1.270 0.000 1.193 119 Y HN 0.510 nan 8.280 nan 0.000 0.452 120 E N 1.605 121.881 120.200 0.126 0.000 2.210 120 E HA 0.215 4.565 4.350 0.000 0.000 0.266 120 E C -1.230 175.548 176.600 0.296 0.000 0.883 120 E CA -1.135 55.381 56.400 0.192 0.000 0.761 120 E CB 1.703 31.452 29.700 0.083 0.000 1.156 120 E HN 0.500 nan 8.360 nan 0.000 0.412 121 N N 2.175 121.049 118.700 0.291 0.000 2.452 121 N HA -0.040 4.700 4.740 0.000 0.000 0.266 121 N C 0.584 176.065 175.510 -0.047 0.000 1.209 121 N CA 0.281 53.331 53.050 -0.001 0.000 0.929 121 N CB 0.615 39.215 38.487 0.189 0.000 1.063 121 N HN 0.365 nan 8.380 nan 0.000 0.472 122 K N 1.789 122.070 120.400 -0.197 0.000 2.280 122 K HA -0.115 4.205 4.320 0.000 0.000 0.202 122 K C 0.233 176.700 176.600 -0.221 0.000 1.047 122 K CA 0.916 57.099 56.287 -0.174 0.000 0.942 122 K CB 0.154 32.546 32.500 -0.179 0.000 0.739 122 K HN 0.635 nan 8.250 nan 0.000 0.457 123 D N 0.051 120.239 120.400 -0.353 0.000 2.310 123 D HA -0.111 4.529 4.640 0.000 0.000 0.212 123 D C 0.461 176.298 176.300 -0.773 0.000 0.965 123 D CA 1.128 54.776 54.000 -0.587 0.000 0.879 123 D CB 0.129 40.454 40.800 -0.791 0.000 0.921 123 D HN 0.316 nan 8.370 nan 0.000 0.510 124 Y N -0.043 120.238 120.300 -0.033 0.000 2.720 124 Y HA 0.384 4.935 4.550 0.000 0.000 0.277 124 Y C 0.281 176.172 175.900 -0.014 0.000 1.144 124 Y CA -0.282 57.814 58.100 -0.007 0.000 1.221 124 Y CB 0.362 38.834 38.460 0.020 0.000 1.163 124 Y HN -0.223 nan 8.280 nan 0.000 0.537 125 I N 0.674 121.240 120.570 -0.007 0.000 2.468 125 I HA 0.272 4.442 4.170 0.000 0.000 0.284 125 I C 0.018 176.097 176.117 -0.064 0.000 1.038 125 I CA -1.007 60.270 61.300 -0.037 0.000 1.083 125 I CB 1.512 39.458 38.000 -0.091 0.000 1.223 125 I HN -0.015 nan 8.210 nan 0.000 0.443 126 R N 4.491 124.971 120.500 -0.033 0.000 2.486 126 R HA -0.101 4.239 4.340 0.000 0.000 0.304 126 R C 0.703 177.006 176.300 0.005 0.000 0.913 126 R CA 0.389 56.483 56.100 -0.009 0.000 1.124 126 R CB 0.359 30.669 30.300 0.016 0.000 0.891 126 R HN 0.716 nan 8.270 nan 0.000 0.410 127 N N 3.191 121.910 118.700 0.032 0.000 2.251 127 N HA 0.028 4.768 4.740 0.000 0.000 0.217 127 N C -0.510 175.086 175.510 0.144 0.000 1.124 127 N CA -0.431 52.680 53.050 0.101 0.000 0.843 127 N CB -0.080 38.425 38.487 0.030 0.000 1.024 127 N HN 0.480 nan 8.380 nan 0.000 0.501 128 C N -0.495 118.878 119.300 0.121 0.000 2.889 128 C HA 0.868 5.328 4.460 0.000 0.000 0.307 128 C C 0.232 175.278 174.990 0.094 0.000 1.251 128 C CA -1.700 57.361 59.018 0.071 0.000 1.593 128 C CB 0.562 28.320 27.740 0.030 0.000 2.104 128 C HN 0.336 nan 8.230 nan 0.000 0.476 129 I N -0.661 119.928 120.570 0.033 0.000 2.750 129 I HA 0.723 4.893 4.170 0.000 0.000 0.308 129 I C -0.855 175.276 176.117 0.024 0.000 1.016 129 I CA -1.105 60.219 61.300 0.041 0.000 1.098 129 I CB 1.543 39.530 38.000 -0.021 0.000 1.279 129 I HN 0.631 nan 8.210 nan 0.000 0.454 130 I N 4.301 124.891 120.570 0.034 0.000 2.390 130 I HA 0.512 4.682 4.170 0.000 0.000 0.283 130 I C 0.878 177.007 176.117 0.020 0.000 1.016 130 I CA -0.036 61.278 61.300 0.023 0.000 1.151 130 I CB 0.798 38.813 38.000 0.026 0.000 1.293 130 I HN 1.131 nan 8.210 nan 0.000 0.458 131 G N 6.199 115.006 108.800 0.012 0.000 2.536 131 G HA2 -0.318 3.642 3.960 0.000 0.000 0.277 131 G HA3 -0.318 3.642 3.960 0.000 0.000 0.277 131 G C 0.791 175.697 174.900 0.011 0.000 1.155 131 G CA 0.283 45.390 45.100 0.011 0.000 0.960 131 G HN 0.562 nan 8.290 nan 0.000 0.544 132 K N 1.364 121.776 120.400 0.020 0.000 2.103 132 K HA 0.304 4.624 4.320 0.000 0.000 0.204 132 K C 1.926 178.543 176.600 0.029 0.000 1.052 132 K CA 1.399 57.702 56.287 0.026 0.000 0.945 132 K CB -0.233 32.289 32.500 0.036 0.000 0.722 132 K HN 2.028 nan 8.250 nan 0.000 0.443 133 G N -0.421 108.403 108.800 0.040 0.000 2.148 133 G HA2 -0.293 3.667 3.960 0.000 0.000 0.203 133 G HA3 -0.293 3.667 3.960 0.000 0.000 0.203 133 G C 0.944 175.901 174.900 0.094 0.000 0.993 133 G CA 0.430 45.566 45.100 0.061 0.000 0.661 133 G HN 0.347 nan 8.290 nan 0.000 0.518 134 R N 0.721 121.262 120.500 0.070 0.000 2.133 134 R HA -0.003 4.337 4.340 0.000 0.000 0.247 134 R C 2.820 179.155 176.300 0.059 0.000 1.151 134 R CA 3.031 59.168 56.100 0.062 0.000 0.971 134 R CB -1.446 28.887 30.300 0.054 0.000 0.866 134 R HN 1.735 nan 8.270 nan 0.000 0.447 135 S N -1.769 113.970 115.700 0.065 0.000 2.593 135 S HA 0.109 4.579 4.470 0.000 0.000 0.217 135 S C 0.582 175.215 174.600 0.054 0.000 0.966 135 S CA -0.349 57.878 58.200 0.045 0.000 0.914 135 S CB -0.506 62.715 63.200 0.035 0.000 0.776 135 S HN 0.607 nan 8.310 nan 0.000 0.523 136 Y N 3.269 123.553 120.300 -0.027 0.000 2.721 136 Y HA 0.186 4.736 4.550 0.000 0.000 0.329 136 Y C 0.709 176.580 175.900 -0.050 0.000 1.211 136 Y CA 0.195 58.274 58.100 -0.035 0.000 1.512 136 Y CB 0.327 38.768 38.460 -0.032 0.000 1.249 136 Y HN 0.094 nan 8.280 nan 0.000 0.549 137 K N 4.922 124.886 120.400 -0.727 0.000 2.619 137 K HA 0.249 4.569 4.320 0.000 0.000 0.201 137 K C 0.625 176.750 176.600 -0.792 0.000 1.090 137 K CA 0.063 55.988 56.287 -0.603 0.000 1.063 137 K CB 0.681 33.009 32.500 -0.287 0.000 0.810 137 K HN 0.854 nan 8.250 nan 0.000 0.506 138 G N 0.697 108.630 108.800 -1.445 0.000 2.611 138 G HA2 0.013 3.973 3.960 0.000 0.000 0.273 138 G HA3 0.013 3.973 3.960 0.000 0.000 0.273 138 G C 0.816 175.346 174.900 -0.618 0.000 1.305 138 G CA -0.066 44.550 45.100 -0.808 0.000 1.010 138 G HN 0.165 nan 8.290 nan 0.000 0.509 139 T N -2.797 111.518 114.554 -0.399 0.000 3.134 139 T HA 0.237 4.587 4.350 0.000 0.000 0.260 139 T C 0.596 175.289 174.700 -0.012 0.000 1.027 139 T CA -0.346 61.453 62.100 -0.502 0.000 0.913 139 T CB -0.032 68.609 68.868 -0.378 0.000 1.046 139 T HN 0.209 nan 8.240 nan 0.000 0.553 140 V N 3.652 123.649 119.914 0.139 0.000 2.557 140 V HA 0.239 4.359 4.120 0.000 0.000 0.301 140 V C 1.007 177.234 176.094 0.222 0.000 1.026 140 V CA 0.720 63.121 62.300 0.168 0.000 1.137 140 V CB 0.510 32.421 31.823 0.146 0.000 0.917 140 V HN 0.781 nan 8.190 nan 0.000 0.484 141 S N 4.564 120.369 115.700 0.176 0.000 2.901 141 S HA 0.543 5.013 4.470 0.000 0.000 0.248 141 S C -0.514 174.125 174.600 0.065 0.000 1.021 141 S CA -0.471 57.821 58.200 0.153 0.000 1.090 141 S CB -0.110 63.206 63.200 0.193 0.000 1.039 141 S HN 0.452 nan 8.310 nan 0.000 0.514 142 I N 1.771 122.371 120.570 0.049 0.000 2.722 142 I HA 0.423 4.593 4.170 0.000 0.000 0.295 142 I C 0.400 176.524 176.117 0.012 0.000 1.161 142 I CA -0.801 60.512 61.300 0.022 0.000 1.032 142 I CB 2.655 40.669 38.000 0.023 0.000 1.244 142 I HN 0.325 nan 8.210 nan 0.000 0.421 143 T N 0.414 114.968 114.554 0.001 0.000 2.770 143 T HA 0.200 4.550 4.350 0.000 0.000 0.281 143 T C 0.914 175.609 174.700 -0.007 0.000 0.981 143 T CA -0.410 61.688 62.100 -0.002 0.000 0.955 143 T CB 1.040 69.902 68.868 -0.009 0.000 1.060 143 T HN 0.696 nan 8.240 nan 0.000 0.531 144 K N -0.322 120.071 120.400 -0.011 0.000 2.442 144 K HA -0.009 4.311 4.320 0.000 0.000 0.198 144 K C 1.515 178.104 176.600 -0.018 0.000 1.044 144 K CA 0.734 57.012 56.287 -0.016 0.000 0.948 144 K CB -0.255 32.234 32.500 -0.019 0.000 0.762 144 K HN 0.517 nan 8.250 nan 0.000 0.472 145 S N -1.090 114.599 115.700 -0.019 0.000 2.554 145 S HA 0.178 4.648 4.470 0.000 0.000 0.226 145 S C 0.708 175.300 174.600 -0.012 0.000 0.980 145 S CA 0.288 58.477 58.200 -0.019 0.000 0.939 145 S CB 1.260 64.445 63.200 -0.026 0.000 0.832 145 S HN 0.581 nan 8.310 nan 0.000 0.486 146 G N 1.875 110.671 108.800 -0.008 0.000 2.176 146 G HA2 -0.228 3.732 3.960 0.000 0.000 0.253 146 G HA3 -0.228 3.732 3.960 0.000 0.000 0.253 146 G C 0.027 174.927 174.900 -0.000 0.000 0.979 146 G CA -0.217 44.881 45.100 -0.002 0.000 0.641 146 G HN 0.511 nan 8.290 nan 0.000 0.530 147 I N 1.238 121.806 120.570 -0.002 0.000 2.371 147 I HA 0.259 4.429 4.170 0.000 0.000 0.290 147 I C 0.941 177.059 176.117 0.002 0.000 1.028 147 I CA -0.561 60.740 61.300 0.001 0.000 1.345 147 I CB 1.248 39.249 38.000 0.001 0.000 1.407 147 I HN 0.078 nan 8.210 nan 0.000 0.501 148 K N 5.759 126.161 120.400 0.004 0.000 2.401 148 K HA 0.182 4.502 4.320 0.000 0.000 0.278 148 K C -0.747 175.846 176.600 -0.012 0.000 1.018 148 K CA -0.493 55.794 56.287 0.001 0.000 0.981 148 K CB 0.605 33.107 32.500 0.003 0.000 0.933 148 K HN 0.665 nan 8.250 nan 0.000 0.477 149 c N 3.764 122.344 118.600 -0.033 0.000 2.644 149 c HA 0.076 4.646 4.570 0.000 0.000 0.417 149 c C 0.561 174.584 174.090 -0.113 0.000 1.304 149 c CA -0.462 55.814 56.329 -0.088 0.000 2.035 149 c CB 0.330 42.759 42.510 -0.135 0.000 2.673 149 c HN 0.800 nan 8.230 nan 0.000 0.602 150 Q N 3.496 123.224 119.800 -0.121 0.000 2.327 150 Q HA 0.229 4.569 4.340 0.000 0.000 0.254 150 Q C -2.332 173.528 176.000 -0.234 0.000 0.952 150 Q CA -0.999 54.743 55.803 -0.101 0.000 0.884 150 Q CB 0.711 29.457 28.738 0.014 0.000 1.224 150 Q HN 0.447 nan 8.270 nan 0.000 0.422 151 P HA -0.066 nan 4.420 nan 0.000 0.268 151 P C -0.608 176.637 177.300 -0.092 0.000 1.205 151 P CA 0.131 63.148 63.100 -0.139 0.000 0.771 151 P CB 0.307 31.982 31.700 -0.042 0.000 0.858 152 W N 1.471 122.796 121.300 0.042 0.000 2.374 152 W HA -0.147 4.513 4.660 0.000 0.000 0.288 152 W C 2.223 178.891 176.519 0.250 0.000 1.218 152 W CA 1.669 59.093 57.345 0.133 0.000 1.245 152 W CB -0.991 28.509 29.460 0.067 0.000 1.126 152 W HN 0.338 nan 8.180 nan 0.000 0.545 153 S N -1.226 114.673 115.700 0.331 0.000 2.603 153 S HA 0.080 4.550 4.470 0.000 0.000 0.220 153 S C 0.780 175.464 174.600 0.139 0.000 0.967 153 S CA 0.125 58.456 58.200 0.217 0.000 0.920 153 S CB -0.208 63.075 63.200 0.137 0.000 0.773 153 S HN 0.002 nan 8.310 nan 0.000 0.529 154 S N 0.379 116.169 115.700 0.149 0.000 2.565 154 S HA 0.567 5.037 4.470 0.000 0.000 0.290 154 S C 0.609 175.249 174.600 0.068 0.000 1.150 154 S CA -0.815 57.430 58.200 0.075 0.000 1.058 154 S CB 0.810 64.034 63.200 0.040 0.000 1.032 154 S HN 0.291 nan 8.310 nan 0.000 0.510 155 M N 3.738 123.334 119.600 -0.007 0.000 2.333 155 M HA 0.336 4.816 4.480 0.000 0.000 0.257 155 M C -0.011 176.270 176.300 -0.032 0.000 1.078 155 M CA 0.268 55.539 55.300 -0.049 0.000 1.005 155 M CB -0.821 31.728 32.600 -0.084 0.000 1.444 155 M HN 0.693 nan 8.290 nan 0.000 0.496 156 I N -2.310 118.242 120.570 -0.030 0.000 2.730 156 I HA 0.456 4.626 4.170 0.000 0.000 0.298 156 I C -2.062 174.006 176.117 -0.082 0.000 1.089 156 I CA -1.922 59.335 61.300 -0.072 0.000 1.041 156 I CB 2.641 40.603 38.000 -0.063 0.000 1.235 156 I HN -0.245 nan 8.210 nan 0.000 0.423 157 P HA -0.018 nan 4.420 nan 0.000 0.237 157 P C -0.240 176.762 177.300 -0.496 0.000 1.178 157 P CA 1.038 63.932 63.100 -0.344 0.000 0.766 157 P CB 0.035 31.474 31.700 -0.434 0.000 0.876 158 H N 0.240 119.310 119.070 0.000 0.000 2.539 158 H HA 0.304 4.860 4.556 0.000 0.000 0.332 158 H C -0.163 175.123 175.328 -0.071 0.000 1.031 158 H CA -0.611 55.424 56.048 -0.021 0.000 1.206 158 H CB 1.792 31.557 29.762 0.004 0.000 1.446 158 H HN 0.117 nan 8.280 nan 0.000 0.496 159 E N 3.223 123.451 120.200 0.047 0.000 2.338 159 E HA 0.200 4.550 4.350 0.000 0.000 0.272 159 E C -0.643 175.949 176.600 -0.013 0.000 1.029 159 E CA -0.214 56.173 56.400 -0.022 0.000 0.872 159 E CB 0.584 30.278 29.700 -0.011 0.000 1.015 159 E HN 0.813 nan 8.360 nan 0.000 0.417 160 H N -0.672 118.327 119.070 -0.119 0.000 2.918 160 H HA 0.331 4.887 4.556 0.000 0.000 0.303 160 H C -0.679 174.701 175.328 0.087 0.000 1.380 160 H CA -0.434 55.589 56.048 -0.040 0.000 1.134 160 H CB 0.900 30.455 29.762 -0.345 0.000 1.842 160 H HN 0.221 nan 8.280 nan 0.000 0.533 161 S N -0.363 115.486 115.700 0.247 0.000 2.664 161 S HA 0.245 4.715 4.470 0.000 0.000 0.245 161 S C -0.722 173.997 174.600 0.199 0.000 1.019 161 S CA -0.617 57.639 58.200 0.094 0.000 0.996 161 S CB -0.663 62.538 63.200 0.002 0.000 0.878 161 S HN 0.370 nan 8.310 nan 0.000 0.493 162 F N 3.075 123.483 119.950 0.764 0.000 2.606 162 F HA 0.428 4.955 4.527 0.000 0.000 0.347 162 F C 0.358 176.485 175.800 0.545 0.000 1.207 162 F CA -0.809 57.541 58.000 0.583 0.000 1.306 162 F CB 0.088 39.401 39.000 0.521 0.000 1.657 162 F HN 0.137 nan 8.300 nan 0.000 0.606 163 L N 2.675 124.184 121.223 0.476 0.000 2.349 163 L HA 0.175 4.515 4.340 0.000 0.000 0.275 163 L C -1.269 175.786 176.870 0.309 0.000 1.115 163 L CA -1.650 53.388 54.840 0.329 0.000 0.820 163 L CB 0.933 43.092 42.059 0.166 0.000 1.135 163 L HN 0.122 nan 8.230 nan 0.000 0.445 164 P HA -0.214 nan 4.420 nan 0.000 0.216 164 P C 1.753 179.130 177.300 0.128 0.000 1.154 164 P CA 1.635 64.823 63.100 0.147 0.000 0.865 164 P CB 0.245 32.010 31.700 0.109 0.000 0.789 165 S N -1.552 114.209 115.700 0.101 0.000 2.368 165 S HA -0.135 4.335 4.470 0.000 0.000 0.225 165 S C 1.986 176.600 174.600 0.025 0.000 1.030 165 S CA 1.757 59.988 58.200 0.053 0.000 0.999 165 S CB -1.526 61.696 63.200 0.035 0.000 0.844 165 S HN 0.051 nan 8.310 nan 0.000 0.459 166 S N 0.124 115.846 115.700 0.037 0.000 2.515 166 S HA 0.150 4.620 4.470 0.000 0.000 0.231 166 S C -0.002 174.405 174.600 -0.321 0.000 0.987 166 S CA 0.408 58.536 58.200 -0.120 0.000 0.936 166 S CB -0.311 62.822 63.200 -0.110 0.000 0.766 166 S HN 0.704 nan 8.310 nan 0.000 0.528 167 Y N 1.032 121.336 120.300 0.007 0.000 2.672 167 Y HA 0.361 4.911 4.550 0.000 0.000 0.272 167 Y C 0.779 176.667 175.900 -0.021 0.000 1.055 167 Y CA -0.826 57.273 58.100 -0.002 0.000 1.151 167 Y CB -0.354 38.111 38.460 0.008 0.000 1.190 167 Y HN 0.062 nan 8.280 nan 0.000 0.574 168 R N 0.715 121.251 120.500 0.059 0.000 2.523 168 R HA 0.362 4.702 4.340 0.000 0.000 0.281 168 R C 1.437 177.756 176.300 0.032 0.000 0.969 168 R CA 0.892 57.012 56.100 0.034 0.000 1.093 168 R CB -1.089 29.215 30.300 0.007 0.000 0.917 168 R HN 1.102 nan 8.270 nan 0.000 0.408 169 G N 0.783 109.596 108.800 0.021 0.000 2.217 169 G HA2 -0.213 3.747 3.960 0.000 0.000 0.246 169 G HA3 -0.213 3.747 3.960 0.000 0.000 0.246 169 G C 1.049 175.954 174.900 0.010 0.000 0.990 169 G CA 0.425 45.532 45.100 0.013 0.000 0.627 169 G HN 0.625 nan 8.290 nan 0.000 0.522 170 K N 0.781 121.192 120.400 0.018 0.000 2.404 170 K HA 0.199 4.519 4.320 0.000 0.000 0.194 170 K C 0.839 177.377 176.600 -0.104 0.000 1.023 170 K CA 0.543 56.814 56.287 -0.027 0.000 1.094 170 K CB -0.039 32.459 32.500 -0.002 0.000 0.841 170 K HN 0.521 nan 8.250 nan 0.000 0.523 171 D N 0.897 121.254 120.400 -0.071 0.000 2.689 171 D HA -0.184 4.456 4.640 0.000 0.000 0.237 171 D C -0.871 175.351 176.300 -0.130 0.000 1.148 171 D CA 0.250 54.208 54.000 -0.069 0.000 0.656 171 D CB -1.309 39.459 40.800 -0.055 0.000 1.050 171 D HN 0.169 nan 8.370 nan 0.000 0.426 172 L N 0.077 121.166 121.223 -0.224 0.000 2.391 172 L HA 0.384 4.724 4.340 0.000 0.000 0.249 172 L C 1.357 178.168 176.870 -0.098 0.000 1.308 172 L CA 0.267 54.827 54.840 -0.467 0.000 1.209 172 L CB -0.575 41.132 42.059 -0.586 0.000 1.401 172 L HN 0.381 nan 8.230 nan 0.000 0.416 173 Q N 1.181 121.007 119.800 0.043 0.000 2.306 173 Q HA 0.528 4.868 4.340 0.000 0.000 0.265 173 Q C 0.613 176.595 176.000 -0.030 0.000 1.022 173 Q CA -0.661 55.190 55.803 0.081 0.000 0.853 173 Q CB 1.813 30.615 28.738 0.106 0.000 1.327 173 Q HN 0.526 nan 8.270 nan 0.000 0.449 174 E N 0.604 120.730 120.200 -0.123 0.000 3.333 174 E HA -0.236 4.114 4.350 0.000 0.000 0.342 174 E C -0.133 176.347 176.600 -0.200 0.000 1.501 174 E CA 1.815 58.031 56.400 -0.308 0.000 1.770 174 E CB -0.839 28.358 29.700 -0.839 0.000 1.817 174 E HN 1.203 nan 8.360 nan 0.000 0.485 175 N N 0.654 119.121 118.700 -0.388 0.000 2.497 175 N HA 0.085 4.825 4.740 0.000 0.000 0.284 175 N C -0.976 174.475 175.510 -0.099 0.000 1.459 175 N CA -0.141 52.749 53.050 -0.266 0.000 0.899 175 N CB -0.262 38.099 38.487 -0.210 0.000 1.316 175 N HN 0.118 nan 8.380 nan 0.000 0.500 176 Y N 0.444 120.868 120.300 0.208 0.000 2.309 176 Y HA 0.271 4.821 4.550 0.000 0.000 0.327 176 Y C 1.250 177.339 175.900 0.315 0.000 1.172 176 Y CA -1.579 56.647 58.100 0.210 0.000 1.280 176 Y CB 0.492 39.045 38.460 0.155 0.000 1.234 176 Y HN 0.078 nan 8.280 nan 0.000 0.512 177 c N 5.590 124.419 118.600 0.382 0.000 2.642 177 c HA 0.379 4.949 4.570 0.000 0.000 0.420 177 c C 0.630 174.877 174.090 0.261 0.000 1.349 177 c CA -0.451 56.019 56.329 0.234 0.000 1.821 177 c CB -1.030 41.557 42.510 0.127 0.000 2.637 177 c HN 0.680 nan 8.230 nan 0.000 0.605 178 R N 2.049 122.566 120.500 0.029 0.000 2.766 178 R HA 0.387 4.727 4.340 0.000 0.000 0.270 178 R C -1.111 174.976 176.300 -0.354 0.000 1.035 178 R CA -0.723 55.301 56.100 -0.127 0.000 0.911 178 R CB 1.276 31.355 30.300 -0.367 0.000 1.243 178 R HN 0.626 nan 8.270 nan 0.000 0.460 179 N N 1.494 120.080 118.700 -0.190 0.000 2.711 179 N HA 0.189 4.929 4.740 0.000 0.000 0.263 179 N C -1.954 173.546 175.510 -0.017 0.000 1.667 179 N CA -1.517 51.521 53.050 -0.020 0.000 0.785 179 N CB 0.757 39.308 38.487 0.106 0.000 1.231 179 N HN 0.176 nan 8.380 nan 0.000 0.503 180 P HA -0.130 nan 4.420 nan 0.000 0.219 180 P C 0.552 177.928 177.300 0.127 0.000 1.146 180 P CA 1.025 64.076 63.100 -0.083 0.000 0.808 180 P CB 0.465 31.938 31.700 -0.378 0.000 0.779 181 R N -1.048 119.568 120.500 0.193 0.000 2.359 181 R HA 0.233 4.573 4.340 0.000 0.000 0.231 181 R C 0.922 177.312 176.300 0.150 0.000 0.913 181 R CA 0.474 56.711 56.100 0.228 0.000 1.075 181 R CB -0.228 30.240 30.300 0.280 0.000 1.087 181 R HN 0.155 nan 8.270 nan 0.000 0.515 182 G N 2.647 111.521 108.800 0.123 0.000 2.366 182 G HA2 -0.301 3.659 3.960 0.000 0.000 0.299 182 G HA3 -0.301 3.659 3.960 0.000 0.000 0.299 182 G C -0.315 174.632 174.900 0.078 0.000 1.020 182 G CA 0.448 45.603 45.100 0.091 0.000 1.026 182 G HN 0.416 nan 8.290 nan 0.000 0.512 183 E N -0.338 119.913 120.200 0.085 0.000 2.280 183 E HA 0.419 4.769 4.350 0.000 0.000 0.264 183 E C 0.270 176.885 176.600 0.026 0.000 1.064 183 E CA -0.743 55.682 56.400 0.042 0.000 0.900 183 E CB 1.217 30.919 29.700 0.003 0.000 1.123 183 E HN 0.488 nan 8.360 nan 0.000 0.418 184 E N -0.211 119.991 120.200 0.004 0.000 2.344 184 E HA 0.246 4.596 4.350 0.000 0.000 0.270 184 E C 0.437 177.028 176.600 -0.014 0.000 1.021 184 E CA 0.500 56.900 56.400 -0.001 0.000 0.887 184 E CB 0.756 30.452 29.700 -0.005 0.000 0.997 184 E HN 0.767 nan 8.360 nan 0.000 0.429 185 G N 2.156 110.956 108.800 -0.001 0.000 2.901 185 G HA2 0.035 3.995 3.960 0.000 0.000 0.194 185 G HA3 0.035 3.995 3.960 0.000 0.000 0.194 185 G C 0.510 175.425 174.900 0.026 0.000 1.020 185 G CA -0.130 44.968 45.100 -0.003 0.000 0.787 185 G HN 1.133 nan 8.290 nan 0.000 0.477 186 G N -0.062 108.768 108.800 0.048 0.000 2.757 186 G HA2 0.218 4.178 3.960 0.000 0.000 0.638 186 G HA3 0.218 4.178 3.960 0.000 0.000 0.638 186 G C -2.539 172.437 174.900 0.127 0.000 1.344 186 G CA -0.034 45.096 45.100 0.049 0.000 0.855 186 G HN 0.772 nan 8.290 nan 0.000 0.537 187 P HA 0.290 nan 4.420 nan 0.000 0.265 187 P C 0.230 177.602 177.300 0.119 0.000 1.187 187 P CA 0.802 63.913 63.100 0.019 0.000 0.766 187 P CB 0.223 31.827 31.700 -0.159 0.000 0.820 188 W N 1.969 123.256 121.300 -0.023 0.000 3.018 188 W HA 0.663 5.323 4.660 0.000 0.000 0.382 188 W C -1.520 174.980 176.519 -0.032 0.000 1.161 188 W CA -0.962 56.349 57.345 -0.056 0.000 1.144 188 W CB 0.428 29.820 29.460 -0.113 0.000 1.499 188 W HN 0.639 nan 8.180 nan 0.000 0.596 189 c N -0.953 117.626 118.600 -0.035 0.000 3.312 189 c HA 0.719 5.289 4.570 0.000 0.000 0.332 189 c C -0.976 172.925 174.090 -0.314 0.000 1.340 189 c CA -0.932 55.081 56.329 -0.527 0.000 1.265 189 c CB 0.811 43.080 42.510 -0.402 0.000 1.563 189 c HN 0.516 nan 8.230 nan 0.000 0.471 190 F N 2.091 121.802 119.950 -0.397 0.000 2.429 190 F HA 0.567 5.094 4.527 0.000 0.000 0.348 190 F C 1.456 177.182 175.800 -0.123 0.000 1.109 190 F CA 0.781 58.691 58.000 -0.150 0.000 1.232 190 F CB 1.407 40.277 39.000 -0.217 0.000 1.157 190 F HN 0.922 nan 8.300 nan 0.000 0.564 191 T N -1.590 113.048 114.554 0.140 0.000 2.944 191 T HA 0.303 4.653 4.350 0.000 0.000 0.284 191 T C 0.937 175.762 174.700 0.208 0.000 1.010 191 T CA -0.199 61.967 62.100 0.111 0.000 1.025 191 T CB 1.366 70.269 68.868 0.059 0.000 1.079 191 T HN 0.602 nan 8.240 nan 0.000 0.516 192 S N 1.198 116.956 115.700 0.096 0.000 2.607 192 S HA 0.030 4.500 4.470 0.000 0.000 0.224 192 S C 0.750 175.388 174.600 0.064 0.000 0.969 192 S CA -0.355 57.882 58.200 0.062 0.000 0.927 192 S CB -0.558 62.652 63.200 0.017 0.000 0.772 192 S HN 0.764 nan 8.310 nan 0.000 0.533 193 N N 2.623 121.390 118.700 0.112 0.000 2.414 193 N HA 0.283 5.023 4.740 0.000 0.000 0.256 193 N C -2.282 173.328 175.510 0.166 0.000 1.029 193 N CA -1.934 51.171 53.050 0.092 0.000 0.948 193 N CB 1.619 40.145 38.487 0.066 0.000 1.102 193 N HN -0.028 nan 8.380 nan 0.000 0.496 194 P HA -0.091 nan 4.420 nan 0.000 0.220 194 P C 0.301 177.695 177.300 0.156 0.000 1.144 194 P CA 1.271 64.382 63.100 0.018 0.000 0.800 194 P CB 0.388 32.066 31.700 -0.036 0.000 0.772 195 E N -1.378 118.891 120.200 0.114 0.000 2.435 195 E HA 0.051 4.401 4.350 0.000 0.000 0.195 195 E C -0.147 176.496 176.600 0.072 0.000 1.029 195 E CA 0.217 56.669 56.400 0.086 0.000 0.865 195 E CB 0.301 30.024 29.700 0.038 0.000 0.833 195 E HN 0.036 nan 8.360 nan 0.000 0.510 196 V N 1.493 121.461 119.914 0.090 0.000 2.380 196 V HA 0.175 4.295 4.120 0.000 0.000 0.286 196 V C 0.779 176.780 176.094 -0.155 0.000 1.015 196 V CA -0.543 61.733 62.300 -0.040 0.000 0.834 196 V CB 1.450 33.237 31.823 -0.061 0.000 1.009 196 V HN 0.067 nan 8.190 nan 0.000 0.428 197 R N 4.036 124.349 120.500 -0.311 0.000 2.082 197 R HA -0.073 4.267 4.340 0.000 0.000 0.234 197 R C 0.324 176.481 176.300 -0.239 0.000 1.136 197 R CA 2.017 57.737 56.100 -0.633 0.000 0.935 197 R CB 0.128 30.380 30.300 -0.080 0.000 0.842 197 R HN 0.763 nan 8.270 nan 0.000 0.430 198 Y N -2.528 117.661 120.300 -0.185 0.000 2.615 198 Y HA 0.666 5.216 4.550 0.000 0.000 0.341 198 Y C -1.376 174.449 175.900 -0.125 0.000 1.089 198 Y CA -1.542 56.457 58.100 -0.169 0.000 1.049 198 Y CB 1.327 39.589 38.460 -0.330 0.000 1.296 198 Y HN 0.088 nan 8.280 nan 0.000 0.470 199 E N 1.159 121.382 120.200 0.037 0.000 2.388 199 E HA 0.502 4.852 4.350 0.000 0.000 0.282 199 E C -1.468 175.203 176.600 0.120 0.000 1.026 199 E CA -1.084 55.306 56.400 -0.018 0.000 0.820 199 E CB 2.663 32.312 29.700 -0.086 0.000 1.226 199 E HN 0.966 nan 8.360 nan 0.000 0.432 200 V N -0.066 119.907 119.914 0.098 0.000 3.237 200 V HA 0.444 4.564 4.120 0.000 0.000 0.305 200 V C 0.016 176.144 176.094 0.057 0.000 1.096 200 V CA -0.375 61.999 62.300 0.123 0.000 1.130 200 V CB 0.624 32.489 31.823 0.070 0.000 1.048 200 V HN 0.714 nan 8.190 nan 0.000 0.484 201 c N 2.330 120.951 118.600 0.035 0.000 2.435 201 c HA 0.484 5.054 4.570 0.000 0.000 0.333 201 c C 0.265 174.328 174.090 -0.046 0.000 1.202 201 c CA -0.244 56.078 56.329 -0.012 0.000 1.830 201 c CB 0.722 43.217 42.510 -0.026 0.000 2.326 201 c HN 0.991 nan 8.230 nan 0.000 0.507 202 D N 2.107 122.481 120.400 -0.044 0.000 2.558 202 D HA 0.316 4.956 4.640 0.000 0.000 0.221 202 D C -0.292 175.963 176.300 -0.075 0.000 1.143 202 D CA 0.150 54.120 54.000 -0.051 0.000 1.010 202 D CB -0.277 40.503 40.800 -0.032 0.000 1.068 202 D HN 0.402 nan 8.370 nan 0.000 0.511 203 I N 4.260 124.756 120.570 -0.125 0.000 2.312 203 I HA 0.274 4.444 4.170 0.000 0.000 0.290 203 I C -1.688 174.360 176.117 -0.114 0.000 1.008 203 I CA -1.956 59.245 61.300 -0.166 0.000 1.226 203 I CB 1.452 39.224 38.000 -0.379 0.000 1.371 203 I HN 0.139 nan 8.210 nan 0.000 0.468 204 P HA 0.065 nan 4.420 nan 0.000 0.271 204 P C -0.871 176.406 177.300 -0.038 0.000 1.218 204 P CA -0.385 62.689 63.100 -0.045 0.000 0.780 204 P CB 0.787 32.470 31.700 -0.028 0.000 0.901 205 Q N 0.812 120.596 119.800 -0.027 0.000 2.394 205 Q HA 0.079 4.419 4.340 0.000 0.000 0.248 205 Q C 1.333 177.330 176.000 -0.005 0.000 0.992 205 Q CA -0.092 55.702 55.803 -0.015 0.000 0.888 205 Q CB 0.795 29.526 28.738 -0.012 0.000 1.257 205 Q HN 0.543 nan 8.270 nan 0.000 0.462 206 C N 0.463 119.765 119.300 0.004 0.000 2.496 206 C HA -0.108 4.352 4.460 0.000 0.000 0.281 206 C C 1.673 176.666 174.990 0.004 0.000 1.250 206 C CA 0.994 60.017 59.018 0.008 0.000 1.717 206 C CB -0.895 26.854 27.740 0.015 0.000 2.082 206 C HN 0.871 nan 8.230 nan 0.000 0.472 207 S N 1.291 116.994 115.700 0.004 0.000 4.117 207 S HA 0.416 4.886 4.470 0.000 0.000 0.191 207 S C -0.063 174.537 174.600 -0.000 0.000 1.308 207 S CA 0.874 59.075 58.200 0.003 0.000 0.906 207 S CB -0.845 62.357 63.200 0.004 0.000 1.565 207 S HN 0.717 nan 8.310 nan 0.000 0.439 208 E N 1.178 121.377 120.200 -0.002 0.000 3.651 208 E HA 0.564 4.914 4.350 0.000 0.000 0.220 208 E C -0.360 176.238 176.600 -0.004 0.000 1.222 208 E CA -0.706 55.692 56.400 -0.004 0.000 1.114 208 E CB 0.333 30.029 29.700 -0.007 0.000 1.278 208 E HN 0.544 nan 8.360 nan 0.000 0.412 209 V N 0.000 119.913 119.914 -0.002 0.000 2.409 209 V HA 0.000 4.120 4.120 0.000 0.000 0.244 209 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 209 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 209 V HN 0.000 nan 8.190 nan 0.000 0.556