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 2nvy_1_F DATA FIRST_RESID 72 DATA SEQUENCE KAIPKDQRAT TPYMTKYERA RILGTRALQI SMNAPVFVDL EGETDPLRIA DATA SEQUENCE MKELAEKKIP LVIRRYLPDG SFEDWSVEEL IVDL 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 72 K HA 0.000 nan 4.320 nan 0.000 0.191 72 K C 0.000 176.341 176.600 -0.432 0.000 0.988 72 K CA 0.000 56.216 56.287 -0.119 0.000 0.838 72 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 73 A N 1.429 123.543 122.820 -1.176 0.000 2.435 73 A HA -0.129 4.191 4.320 -0.000 0.000 0.686 73 A C -0.560 176.679 177.584 -0.574 0.000 0.138 73 A CA 0.326 51.634 52.037 -1.215 0.000 0.025 73 A CB -1.145 17.499 19.000 -0.593 0.000 3.974 73 A HN 0.271 nan 8.150 nan 0.000 0.548 74 I N 4.401 124.691 120.570 -0.466 0.000 2.499 74 I HA 0.456 4.626 4.170 -0.000 0.000 0.288 74 I C -1.853 174.144 176.117 -0.200 0.000 1.048 74 I CA -2.089 59.059 61.300 -0.254 0.000 1.062 74 I CB 2.286 40.172 38.000 -0.189 0.000 1.238 74 I HN 0.659 nan 8.210 nan 0.000 0.426 75 P HA -0.012 nan 4.420 nan 0.000 0.268 75 P C 0.330 177.532 177.300 -0.163 0.000 1.208 75 P CA -0.175 62.843 63.100 -0.136 0.000 0.777 75 P CB 1.047 32.684 31.700 -0.104 0.000 0.875 76 K N 1.014 121.312 120.400 -0.170 0.000 2.074 76 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 76 K C 0.495 176.971 176.600 -0.208 0.000 1.048 76 K CA 1.460 57.611 56.287 -0.226 0.000 0.926 76 K CB -0.183 32.204 32.500 -0.188 0.000 0.713 76 K HN 0.449 nan 8.250 nan 0.000 0.444 77 D N 0.478 120.796 120.400 -0.136 0.000 2.358 77 D HA 0.036 4.676 4.640 -0.000 0.000 0.244 77 D C -0.208 176.036 176.300 -0.093 0.000 1.163 77 D CA 0.431 54.370 54.000 -0.101 0.000 0.945 77 D CB 0.983 41.742 40.800 -0.068 0.000 1.152 77 D HN 0.189 nan 8.370 nan 0.000 0.451 78 Q N -0.826 118.939 119.800 -0.057 0.000 2.502 78 Q HA -0.244 4.096 4.340 -0.000 0.000 0.273 78 Q C -0.541 175.442 176.000 -0.028 0.000 1.127 78 Q CA 0.535 56.318 55.803 -0.034 0.000 0.952 78 Q CB -1.070 27.643 28.738 -0.042 0.000 1.333 78 Q HN 0.229 nan 8.270 nan 0.000 0.494 79 R N -0.087 120.395 120.500 -0.030 0.000 2.221 79 R HA 0.449 4.789 4.340 -0.000 0.000 0.327 79 R C 0.891 177.302 176.300 0.185 0.000 1.033 79 R CA 0.758 56.883 56.100 0.043 0.000 0.887 79 R CB 0.702 30.915 30.300 -0.146 0.000 1.057 79 R HN 0.338 nan 8.270 nan 0.000 0.455 80 A N 2.563 125.494 122.820 0.185 0.000 2.220 80 A HA 0.103 4.423 4.320 -0.000 0.000 0.211 80 A C 0.560 178.256 177.584 0.186 0.000 1.176 80 A CA 0.294 52.424 52.037 0.155 0.000 0.834 80 A CB 0.378 19.435 19.000 0.095 0.000 0.868 80 A HN 0.599 nan 8.150 nan 0.000 0.488 81 T N 1.966 116.692 114.554 0.287 0.000 2.899 81 T HA 0.354 4.704 4.350 -0.000 0.000 0.295 81 T C 0.391 175.111 174.700 0.034 0.000 1.033 81 T CA 0.057 62.264 62.100 0.177 0.000 1.084 81 T CB 0.578 69.578 68.868 0.219 0.000 0.979 81 T HN 0.440 nan 8.240 nan 0.000 0.532 82 T N 4.646 119.137 114.554 -0.105 0.000 2.903 82 T HA 0.015 4.365 4.350 -0.000 0.000 0.299 82 T C -1.679 172.760 174.700 -0.436 0.000 1.041 82 T CA -0.910 61.108 62.100 -0.136 0.000 1.138 82 T CB 0.006 68.813 68.868 -0.102 0.000 1.040 82 T HN 0.395 nan 8.240 nan 0.000 0.524 83 P HA 0.082 nan 4.420 nan 0.000 0.236 83 P C -0.262 176.827 177.300 -0.352 0.000 1.177 83 P CA 0.434 63.342 63.100 -0.320 0.000 0.773 83 P CB 0.073 31.765 31.700 -0.013 0.000 0.878 84 Y N -0.164 119.976 120.300 -0.268 0.000 2.299 84 Y HA 0.311 4.861 4.550 -0.000 0.000 0.326 84 Y C 1.291 177.056 175.900 -0.225 0.000 1.164 84 Y CA -1.034 56.955 58.100 -0.185 0.000 1.234 84 Y CB 0.243 38.629 38.460 -0.124 0.000 1.219 84 Y HN -0.174 nan 8.280 nan 0.000 0.497 85 M N 3.336 122.912 119.600 -0.040 0.000 2.245 85 M HA 0.158 4.638 4.480 -0.000 0.000 0.344 85 M C 0.161 176.444 176.300 -0.029 0.000 1.170 85 M CA -0.031 55.231 55.300 -0.062 0.000 1.135 85 M CB 0.458 33.034 32.600 -0.041 0.000 1.574 85 M HN 0.829 nan 8.290 nan 0.000 0.452 86 T N 1.726 116.258 114.554 -0.037 0.000 2.909 86 T HA 0.304 4.654 4.350 -0.000 0.000 0.286 86 T C 0.935 175.591 174.700 -0.073 0.000 1.002 86 T CA -0.564 61.519 62.100 -0.028 0.000 1.074 86 T CB 1.119 70.017 68.868 0.051 0.000 0.984 86 T HN 0.900 nan 8.240 nan 0.000 0.495 87 K N 1.294 121.576 120.400 -0.197 0.000 2.218 87 K HA -0.228 4.092 4.320 -0.000 0.000 0.205 87 K C 1.177 177.600 176.600 -0.296 0.000 1.046 87 K CA 1.708 57.821 56.287 -0.290 0.000 0.933 87 K CB -0.678 31.574 32.500 -0.414 0.000 0.728 87 K HN 0.785 nan 8.250 nan 0.000 0.454 88 Y N 1.621 121.917 120.300 -0.006 0.000 2.337 88 Y HA -0.014 4.536 4.550 -0.000 0.000 0.293 88 Y C 2.197 178.098 175.900 0.002 0.000 1.123 88 Y CA 0.916 59.016 58.100 -0.001 0.000 1.201 88 Y CB 0.026 38.487 38.460 0.001 0.000 1.011 88 Y HN 0.156 nan 8.280 nan 0.000 0.545 89 E N 0.367 120.642 120.200 0.125 0.000 2.015 89 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 89 E C 2.206 178.830 176.600 0.041 0.000 0.991 89 E CA 0.905 57.349 56.400 0.073 0.000 0.802 89 E CB -0.186 29.538 29.700 0.040 0.000 0.759 89 E HN 0.281 nan 8.360 nan 0.000 0.447 90 R N 0.586 121.093 120.500 0.011 0.000 2.112 90 R HA -0.245 4.095 4.340 -0.000 0.000 0.242 90 R C 2.343 178.649 176.300 0.011 0.000 1.137 90 R CA 1.596 57.697 56.100 0.001 0.000 0.944 90 R CB -0.391 29.897 30.300 -0.020 0.000 0.857 90 R HN 0.193 nan 8.270 nan 0.000 0.435 91 A N 0.605 123.432 122.820 0.011 0.000 1.958 91 A HA -0.236 4.084 4.320 -0.000 0.000 0.221 91 A C 2.198 179.807 177.584 0.041 0.000 1.178 91 A CA 1.752 53.804 52.037 0.026 0.000 0.642 91 A CB -0.544 18.483 19.000 0.045 0.000 0.816 91 A HN 0.370 nan 8.150 nan 0.000 0.453 92 R N -1.037 119.495 120.500 0.053 0.000 2.128 92 R HA 0.168 4.508 4.340 -0.000 0.000 0.211 92 R C 1.956 178.281 176.300 0.041 0.000 1.067 92 R CA 0.617 56.748 56.100 0.051 0.000 1.010 92 R CB -0.198 30.140 30.300 0.063 0.000 0.922 92 R HN 0.547 nan 8.270 nan 0.000 0.457 93 I N 1.358 121.950 120.570 0.037 0.000 2.045 93 I HA -0.374 3.796 4.170 -0.000 0.000 0.233 93 I C 2.274 178.410 176.117 0.032 0.000 1.048 93 I CA 1.494 62.813 61.300 0.032 0.000 1.313 93 I CB -0.445 37.570 38.000 0.024 0.000 1.043 93 I HN 0.168 nan 8.210 nan 0.000 0.393 94 L N 0.458 121.697 121.223 0.027 0.000 2.085 94 L HA -0.297 4.043 4.340 -0.000 0.000 0.218 94 L C 2.580 179.468 176.870 0.029 0.000 1.080 94 L CA 1.877 56.733 54.840 0.026 0.000 0.776 94 L CB -1.518 40.552 42.059 0.019 0.000 0.891 94 L HN 0.496 nan 8.230 nan 0.000 0.437 95 G N -0.987 107.831 108.800 0.029 0.000 2.484 95 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.215 95 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.215 95 G C 1.502 176.420 174.900 0.031 0.000 1.219 95 G CA 1.293 46.410 45.100 0.029 0.000 0.791 95 G HN 0.308 nan 8.290 nan 0.000 0.550 96 T N 0.420 114.994 114.554 0.034 0.000 2.759 96 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 96 T C 2.425 177.151 174.700 0.043 0.000 1.042 96 T CA 1.574 63.696 62.100 0.036 0.000 1.140 96 T CB -0.095 68.795 68.868 0.037 0.000 0.864 96 T HN 0.228 nan 8.240 nan 0.000 0.455 97 R N 1.582 122.110 120.500 0.048 0.000 2.062 97 R HA 0.219 4.559 4.340 -0.000 0.000 0.229 97 R C 2.425 178.759 176.300 0.056 0.000 1.128 97 R CA 1.556 57.694 56.100 0.064 0.000 0.960 97 R CB -1.044 29.296 30.300 0.067 0.000 0.855 97 R HN 0.304 nan 8.270 nan 0.000 0.432 98 A N 0.683 123.528 122.820 0.042 0.000 1.908 98 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 98 A C 2.151 179.751 177.584 0.028 0.000 1.181 98 A CA 1.559 53.616 52.037 0.033 0.000 0.627 98 A CB -0.804 18.212 19.000 0.026 0.000 0.818 98 A HN 0.394 nan 8.150 nan 0.000 0.445 99 L N -0.603 120.636 121.223 0.027 0.000 2.261 99 L HA -0.237 4.103 4.340 -0.000 0.000 0.216 99 L C 2.439 179.323 176.870 0.022 0.000 1.114 99 L CA 1.952 56.806 54.840 0.022 0.000 0.777 99 L CB -0.251 41.822 42.059 0.022 0.000 0.910 99 L HN 0.511 nan 8.230 nan 0.000 0.440 100 Q N -0.624 119.194 119.800 0.031 0.000 2.013 100 Q HA -0.084 4.256 4.340 -0.000 0.000 0.195 100 Q C 2.251 178.261 176.000 0.016 0.000 0.974 100 Q CA 1.710 57.530 55.803 0.029 0.000 0.826 100 Q CB -0.179 28.589 28.738 0.051 0.000 0.895 100 Q HN 0.498 nan 8.270 nan 0.000 0.448 101 I N 1.375 121.958 120.570 0.022 0.000 2.229 101 I HA -0.356 3.814 4.170 -0.000 0.000 0.250 101 I C 2.588 178.706 176.117 0.001 0.000 1.096 101 I CA 1.518 62.822 61.300 0.007 0.000 1.358 101 I CB -0.582 37.430 38.000 0.020 0.000 1.047 101 I HN 0.279 nan 8.210 nan 0.000 0.422 102 S N 1.052 116.756 115.700 0.007 0.000 2.402 102 S HA -0.104 4.366 4.470 -0.000 0.000 0.229 102 S C 1.652 176.252 174.600 0.000 0.000 1.021 102 S CA 0.773 58.976 58.200 0.004 0.000 0.974 102 S CB -0.383 62.822 63.200 0.008 0.000 0.800 102 S HN 0.447 nan 8.310 nan 0.000 0.484 103 M N 2.135 121.735 119.600 0.000 0.000 2.719 103 M HA 0.327 4.807 4.480 -0.000 0.000 0.247 103 M C -0.113 176.181 176.300 -0.010 0.000 1.287 103 M CA -0.155 55.143 55.300 -0.003 0.000 1.004 103 M CB -0.482 32.118 32.600 0.001 0.000 1.514 103 M HN 0.260 nan 8.290 nan 0.000 0.462 104 N N -0.863 117.828 118.700 -0.015 0.000 2.778 104 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 104 N C 0.204 175.691 175.510 -0.038 0.000 1.069 104 N CA 0.790 53.825 53.050 -0.025 0.000 0.831 104 N CB -1.315 37.159 38.487 -0.022 0.000 1.142 104 N HN 0.603 nan 8.380 nan 0.000 0.573 105 A N 1.274 124.073 122.820 -0.035 0.000 2.507 105 A HA 0.350 4.670 4.320 -0.000 0.000 0.235 105 A C -1.695 175.827 177.584 -0.103 0.000 1.070 105 A CA -0.311 51.694 52.037 -0.054 0.000 0.768 105 A CB -0.056 18.927 19.000 -0.028 0.000 1.011 105 A HN 0.045 nan 8.150 nan 0.000 0.502 106 P HA 0.367 nan 4.420 nan 0.000 0.279 106 P C -0.546 176.511 177.300 -0.404 0.000 1.239 106 P CA -0.304 62.646 63.100 -0.251 0.000 0.789 106 P CB 0.813 32.346 31.700 -0.279 0.000 0.933 107 V N 3.078 122.810 119.914 -0.304 0.000 2.785 107 V HA 0.160 4.280 4.120 -0.000 0.000 0.300 107 V C 0.968 176.851 176.094 -0.352 0.000 1.062 107 V CA 0.244 62.393 62.300 -0.251 0.000 1.029 107 V CB 0.467 32.242 31.823 -0.082 0.000 1.024 107 V HN 0.480 nan 8.190 nan 0.000 0.477 108 F N 1.552 121.505 119.950 0.004 0.000 2.678 108 F HA 0.247 4.774 4.527 0.000 0.000 0.291 108 F C 0.690 176.492 175.800 0.003 0.000 1.123 108 F CA 0.254 58.256 58.000 0.004 0.000 1.395 108 F CB 0.342 39.345 39.000 0.005 0.000 1.121 108 F HN 0.203 nan 8.300 nan 0.000 0.592 109 V N -0.622 119.388 119.914 0.161 0.000 3.267 109 V HA 0.170 4.290 4.120 -0.000 0.000 0.317 109 V C -0.361 175.764 176.094 0.051 0.000 1.131 109 V CA -1.055 61.303 62.300 0.097 0.000 1.031 109 V CB 1.535 33.408 31.823 0.084 0.000 1.159 109 V HN -0.184 nan 8.190 nan 0.000 0.454 110 D N 1.260 121.683 120.400 0.038 0.000 2.317 110 D HA 0.256 4.896 4.640 -0.000 0.000 0.252 110 D C -0.464 175.847 176.300 0.019 0.000 1.174 110 D CA -0.179 53.834 54.000 0.022 0.000 0.866 110 D CB 1.211 42.023 40.800 0.019 0.000 1.127 110 D HN 0.266 nan 8.370 nan 0.000 0.467 111 L N 3.990 125.219 121.223 0.011 0.000 2.376 111 L HA 0.126 4.466 4.340 -0.000 0.000 0.250 111 L C 1.372 178.247 176.870 0.007 0.000 1.335 111 L CA 0.160 55.005 54.840 0.009 0.000 1.214 111 L CB -0.540 41.521 42.059 0.003 0.000 1.395 111 L HN 0.258 nan 8.230 nan 0.000 0.424 112 E N 1.609 121.814 120.200 0.010 0.000 2.401 112 E HA 0.034 4.384 4.350 -0.000 0.000 0.203 112 E C 1.459 178.063 176.600 0.006 0.000 1.229 112 E CA 0.619 57.023 56.400 0.008 0.000 1.000 112 E CB -0.037 29.668 29.700 0.009 0.000 1.052 112 E HN 0.899 nan 8.360 nan 0.000 0.497 113 G N 0.108 108.911 108.800 0.005 0.000 3.675 113 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.206 113 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.206 113 G C -0.235 174.667 174.900 0.004 0.000 1.086 113 G CA -0.820 44.282 45.100 0.004 0.000 0.894 113 G HN 0.158 nan 8.290 nan 0.000 0.412 114 E N 1.709 121.912 120.200 0.005 0.000 2.653 114 E HA 0.162 4.512 4.350 -0.000 0.000 0.264 114 E C 1.453 178.055 176.600 0.004 0.000 0.949 114 E CA 1.265 57.668 56.400 0.006 0.000 0.953 114 E CB 1.141 30.846 29.700 0.009 0.000 0.925 114 E HN 0.668 nan 8.360 nan 0.000 0.475 115 T N -1.373 113.183 114.554 0.003 0.000 2.969 115 T HA 0.017 4.367 4.350 -0.000 0.000 0.250 115 T C 0.368 175.070 174.700 0.003 0.000 1.021 115 T CA -0.100 62.001 62.100 0.002 0.000 1.003 115 T CB 0.274 69.143 68.868 0.001 0.000 1.040 115 T HN 0.271 nan 8.240 nan 0.000 0.492 116 D N 3.117 123.520 120.400 0.005 0.000 2.249 116 D HA 0.340 4.980 4.640 -0.000 0.000 0.246 116 D C -1.142 175.164 176.300 0.009 0.000 1.114 116 D CA -2.349 51.655 54.000 0.006 0.000 0.854 116 D CB 1.966 42.770 40.800 0.006 0.000 1.132 116 D HN -0.038 nan 8.370 nan 0.000 0.461 117 P HA -0.205 nan 4.420 nan 0.000 0.211 117 P C 1.739 179.050 177.300 0.018 0.000 1.179 117 P CA 0.642 63.750 63.100 0.014 0.000 0.910 117 P CB 0.099 31.807 31.700 0.013 0.000 0.785 118 L N -0.036 121.198 121.223 0.017 0.000 2.064 118 L HA -0.193 4.147 4.340 -0.000 0.000 0.216 118 L C 2.835 179.716 176.870 0.018 0.000 1.077 118 L CA 2.115 56.966 54.840 0.018 0.000 0.766 118 L CB -1.010 41.058 42.059 0.015 0.000 0.890 118 L HN -0.205 nan 8.230 nan 0.000 0.435 119 R N -0.551 119.958 120.500 0.015 0.000 2.120 119 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 119 R C 2.109 178.421 176.300 0.019 0.000 1.123 119 R CA 1.750 57.859 56.100 0.014 0.000 0.975 119 R CB -0.357 29.950 30.300 0.011 0.000 0.866 119 R HN 0.547 nan 8.270 nan 0.000 0.446 120 I N -0.200 120.383 120.570 0.022 0.000 2.286 120 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 120 I C 2.338 178.480 176.117 0.042 0.000 1.104 120 I CA 1.077 62.395 61.300 0.030 0.000 1.397 120 I CB -0.334 37.682 38.000 0.026 0.000 1.072 120 I HN 0.219 nan 8.210 nan 0.000 0.417 121 A N 0.928 123.773 122.820 0.041 0.000 1.908 121 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 121 A C 2.380 179.988 177.584 0.040 0.000 1.181 121 A CA 1.728 53.795 52.037 0.050 0.000 0.627 121 A CB -0.609 18.416 19.000 0.043 0.000 0.818 121 A HN 0.356 nan 8.150 nan 0.000 0.445 122 M N -1.034 118.583 119.600 0.028 0.000 2.229 122 M HA -0.124 4.356 4.480 -0.000 0.000 0.264 122 M C 2.234 178.547 176.300 0.021 0.000 1.063 122 M CA 1.868 57.181 55.300 0.020 0.000 1.114 122 M CB -0.352 32.256 32.600 0.014 0.000 1.387 122 M HN 0.455 nan 8.290 nan 0.000 0.420 123 K N 0.868 121.284 120.400 0.027 0.000 2.155 123 K HA -0.138 4.182 4.320 -0.000 0.000 0.203 123 K C 1.613 178.235 176.600 0.036 0.000 1.052 123 K CA 1.231 57.534 56.287 0.028 0.000 0.948 123 K CB 0.148 32.666 32.500 0.029 0.000 0.728 123 K HN 0.348 nan 8.250 nan 0.000 0.448 124 E N 0.425 120.656 120.200 0.051 0.000 2.072 124 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 124 E C 1.899 178.513 176.600 0.023 0.000 0.985 124 E CA 0.817 57.254 56.400 0.061 0.000 0.801 124 E CB -0.024 29.741 29.700 0.108 0.000 0.750 124 E HN 0.136 nan 8.360 nan 0.000 0.452 125 L N 1.199 122.433 121.223 0.018 0.000 1.994 125 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 125 L C 2.239 179.109 176.870 -0.001 0.000 1.071 125 L CA 2.133 56.974 54.840 0.002 0.000 0.745 125 L CB -1.040 41.022 42.059 0.005 0.000 0.892 125 L HN 0.062 nan 8.230 nan 0.000 0.431 126 A N -0.756 122.067 122.820 0.005 0.000 1.896 126 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 126 A C 1.939 179.523 177.584 0.001 0.000 1.206 126 A CA 2.154 54.193 52.037 0.003 0.000 0.647 126 A CB -0.823 18.181 19.000 0.007 0.000 0.828 126 A HN 0.640 nan 8.150 nan 0.000 0.455 127 E N -0.380 119.824 120.200 0.006 0.000 2.320 127 E HA 0.074 4.424 4.350 -0.000 0.000 0.189 127 E C -0.387 176.209 176.600 -0.006 0.000 1.100 127 E CA -0.348 56.055 56.400 0.005 0.000 1.009 127 E CB 0.099 29.809 29.700 0.017 0.000 1.145 127 E HN 0.242 nan 8.360 nan 0.000 0.454 128 K N 0.369 120.760 120.400 -0.016 0.000 3.012 128 K HA -0.236 4.084 4.320 -0.000 0.000 0.259 128 K C 0.169 176.737 176.600 -0.054 0.000 0.989 128 K CA 0.903 57.171 56.287 -0.031 0.000 0.728 128 K CB -1.160 31.324 32.500 -0.027 0.000 1.260 128 K HN 0.255 nan 8.250 nan 0.000 0.480 129 K N -0.337 120.027 120.400 -0.061 0.000 2.413 129 K HA 0.300 4.620 4.320 -0.000 0.000 0.204 129 K C 0.574 177.017 176.600 -0.261 0.000 1.041 129 K CA -0.212 56.003 56.287 -0.119 0.000 1.082 129 K CB 0.547 33.032 32.500 -0.026 0.000 0.871 129 K HN 0.131 nan 8.250 nan 0.000 0.535 130 I N 3.602 124.066 120.570 -0.176 0.000 2.496 130 I HA 0.041 4.211 4.170 -0.000 0.000 0.285 130 I C -1.765 174.196 176.117 -0.260 0.000 1.080 130 I CA -1.581 59.596 61.300 -0.206 0.000 1.404 130 I CB 0.973 38.931 38.000 -0.070 0.000 1.403 130 I HN -0.079 nan 8.210 nan 0.000 0.539 131 P HA 0.282 nan 4.420 nan 0.000 0.231 131 P C -0.713 176.514 177.300 -0.122 0.000 1.833 131 P CA 0.104 63.032 63.100 -0.288 0.000 1.023 131 P CB 0.030 31.478 31.700 -0.420 0.000 1.643 132 L N -0.582 120.597 121.223 -0.074 0.000 2.333 132 L HA 0.575 4.915 4.340 -0.000 0.000 0.269 132 L C 0.003 176.874 176.870 0.002 0.000 1.010 132 L CA -1.318 53.510 54.840 -0.021 0.000 0.818 132 L CB 2.642 44.701 42.059 -0.000 0.000 1.306 132 L HN -0.286 nan 8.230 nan 0.000 0.430 133 V N 2.938 122.862 119.914 0.016 0.000 2.459 133 V HA 0.424 4.544 4.120 -0.000 0.000 0.295 133 V C -0.014 176.112 176.094 0.053 0.000 1.029 133 V CA -0.392 61.932 62.300 0.040 0.000 0.874 133 V CB 2.036 33.874 31.823 0.025 0.000 0.985 133 V HN 0.456 nan 8.190 nan 0.000 0.438 134 I N 5.297 125.923 120.570 0.093 0.000 2.365 134 I HA 0.458 4.628 4.170 -0.000 0.000 0.291 134 I C 0.444 176.625 176.117 0.107 0.000 1.004 134 I CA -0.265 61.092 61.300 0.095 0.000 1.311 134 I CB 1.056 39.117 38.000 0.101 0.000 1.401 134 I HN 0.519 nan 8.210 nan 0.000 0.491 135 R N 6.968 127.491 120.500 0.038 0.000 2.280 135 R HA 0.356 4.696 4.340 -0.000 0.000 0.326 135 R C -0.655 175.593 176.300 -0.086 0.000 1.080 135 R CA -0.607 55.442 56.100 -0.086 0.000 1.002 135 R CB 0.399 30.510 30.300 -0.316 0.000 1.136 135 R HN 0.547 nan 8.270 nan 0.000 0.509 136 R N 3.848 124.379 120.500 0.052 0.000 2.296 136 R HA 0.091 4.431 4.340 -0.000 0.000 0.323 136 R C -0.854 175.466 176.300 0.033 0.000 1.067 136 R CA -0.147 56.014 56.100 0.102 0.000 0.946 136 R CB 0.479 30.881 30.300 0.171 0.000 0.991 136 R HN 0.453 nan 8.270 nan 0.000 0.448 137 Y N 3.222 123.610 120.300 0.145 0.000 2.316 137 Y HA 0.186 4.736 4.550 0.000 0.000 0.331 137 Y C 0.784 176.759 175.900 0.125 0.000 1.083 137 Y CA -0.456 57.742 58.100 0.162 0.000 1.206 137 Y CB 0.731 39.252 38.460 0.101 0.000 1.195 137 Y HN 0.257 nan 8.280 nan 0.000 0.497 138 L N 5.650 127.021 121.223 0.247 0.000 2.421 138 L HA 0.285 4.625 4.340 -0.000 0.000 0.263 138 L C -1.267 175.694 176.870 0.152 0.000 1.122 138 L CA -1.929 53.008 54.840 0.162 0.000 0.804 138 L CB 0.942 43.068 42.059 0.112 0.000 1.150 138 L HN 0.442 nan 8.230 nan 0.000 0.457 139 P HA -0.138 nan 4.420 nan 0.000 0.226 139 P C 0.611 177.953 177.300 0.071 0.000 1.153 139 P CA 0.959 64.105 63.100 0.077 0.000 0.777 139 P CB 0.088 31.820 31.700 0.052 0.000 0.794 140 D N -0.474 119.970 120.400 0.074 0.000 2.323 140 D HA -0.019 4.621 4.640 -0.000 0.000 0.209 140 D C 1.511 177.861 176.300 0.085 0.000 0.973 140 D CA 1.307 55.345 54.000 0.063 0.000 0.874 140 D CB -0.318 40.509 40.800 0.045 0.000 0.930 140 D HN 0.258 nan 8.370 nan 0.000 0.521 141 G N 0.413 109.294 108.800 0.134 0.000 2.307 141 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.210 141 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.210 141 G C 0.457 175.513 174.900 0.260 0.000 1.005 141 G CA 0.402 45.620 45.100 0.197 0.000 0.634 141 G HN 0.798 nan 8.290 nan 0.000 0.496 142 S N 0.606 116.386 115.700 0.132 0.000 2.580 142 S HA 0.631 5.101 4.470 -0.000 0.000 0.266 142 S C -0.027 174.624 174.600 0.085 0.000 1.354 142 S CA 0.729 58.937 58.200 0.013 0.000 1.008 142 S CB 0.689 63.847 63.200 -0.070 0.000 0.898 142 S HN 1.805 nan 8.310 nan 0.000 0.555 143 F N -2.195 117.716 119.950 -0.066 0.000 2.631 143 F HA 0.732 5.259 4.527 0.000 0.000 0.308 143 F C -0.910 174.820 175.800 -0.115 0.000 1.097 143 F CA -1.170 56.727 58.000 -0.172 0.000 0.952 143 F CB 1.087 39.778 39.000 -0.515 0.000 1.307 143 F HN 0.584 nan 8.300 nan 0.000 0.450 144 E N 1.284 121.603 120.200 0.200 0.000 2.179 144 E HA 0.348 4.698 4.350 -0.000 0.000 0.275 144 E C -1.511 175.225 176.600 0.228 0.000 0.945 144 E CA -0.992 55.502 56.400 0.156 0.000 0.792 144 E CB 1.679 31.545 29.700 0.277 0.000 1.125 144 E HN 0.486 nan 8.360 nan 0.000 0.397 145 D N 1.783 122.219 120.400 0.059 0.000 2.193 145 D HA 0.333 4.973 4.640 -0.000 0.000 0.244 145 D C -1.173 175.047 176.300 -0.134 0.000 1.064 145 D CA -0.193 53.841 54.000 0.056 0.000 0.845 145 D CB 0.636 41.460 40.800 0.040 0.000 1.148 145 D HN 0.208 nan 8.370 nan 0.000 0.464 146 W N 0.720 122.024 121.300 0.007 0.000 2.844 146 W HA 0.375 5.035 4.660 -0.000 0.000 0.340 146 W C 0.020 176.531 176.519 -0.012 0.000 1.093 146 W CA -1.012 56.332 57.345 -0.002 0.000 1.212 146 W CB 1.271 30.732 29.460 0.001 0.000 1.422 146 W HN 0.199 nan 8.180 nan 0.000 0.515 147 S N 0.922 116.734 115.700 0.186 0.000 2.475 147 S HA 0.263 4.733 4.470 -0.000 0.000 0.281 147 S C 0.580 175.243 174.600 0.105 0.000 1.198 147 S CA -0.649 57.608 58.200 0.096 0.000 1.063 147 S CB 1.299 64.518 63.200 0.030 0.000 0.972 147 S HN 0.412 nan 8.310 nan 0.000 0.486 148 V N 3.691 123.641 119.914 0.061 0.000 2.357 148 V HA -0.275 3.845 4.120 -0.000 0.000 0.257 148 V C 2.649 178.751 176.094 0.014 0.000 1.082 148 V CA 2.630 64.948 62.300 0.030 0.000 1.078 148 V CB -1.265 30.557 31.823 -0.001 0.000 0.663 148 V HN 0.984 nan 8.190 nan 0.000 0.455 149 E N -0.342 119.858 120.200 0.000 0.000 2.070 149 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 149 E C 2.309 178.917 176.600 0.013 0.000 1.004 149 E CA 1.811 58.206 56.400 -0.009 0.000 0.805 149 E CB -0.176 29.510 29.700 -0.023 0.000 0.744 149 E HN 0.677 nan 8.360 nan 0.000 0.451 150 E N -0.179 120.055 120.200 0.057 0.000 2.204 150 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 150 E C 0.122 176.782 176.600 0.100 0.000 0.989 150 E CA 0.214 56.678 56.400 0.106 0.000 0.824 150 E CB 0.059 29.891 29.700 0.219 0.000 0.756 150 E HN 0.253 nan 8.360 nan 0.000 0.477 151 L N 2.423 123.688 121.223 0.069 0.000 2.361 151 L HA 0.169 4.509 4.340 -0.000 0.000 0.278 151 L C 0.198 177.008 176.870 -0.099 0.000 1.113 151 L CA -0.325 54.499 54.840 -0.027 0.000 0.849 151 L CB 0.702 42.743 42.059 -0.030 0.000 1.155 151 L HN 0.009 nan 8.230 nan 0.000 0.452 152 I N 4.514 124.953 120.570 -0.220 0.000 2.505 152 I HA 0.030 4.200 4.170 -0.000 0.000 0.287 152 I C 0.026 176.058 176.117 -0.140 0.000 1.104 152 I CA -0.221 60.906 61.300 -0.288 0.000 1.387 152 I CB 0.791 38.342 38.000 -0.749 0.000 1.404 152 I HN 0.242 nan 8.210 nan 0.000 0.528 153 V N 6.403 126.276 119.914 -0.068 0.000 2.304 153 V HA 0.187 4.307 4.120 -0.000 0.000 0.262 153 V C 0.006 176.112 176.094 0.021 0.000 1.061 153 V CA 0.047 62.339 62.300 -0.013 0.000 0.872 153 V CB 0.674 32.487 31.823 -0.016 0.000 1.077 153 V HN 0.684 nan 8.190 nan 0.000 0.480 154 D N 5.539 125.987 120.400 0.081 0.000 2.472 154 D HA 0.392 5.032 4.640 -0.000 0.000 0.248 154 D C -0.715 175.627 176.300 0.070 0.000 1.271 154 D CA -0.095 53.967 54.000 0.103 0.000 0.888 154 D CB 0.820 41.746 40.800 0.209 0.000 1.337 154 D HN 0.335 nan 8.370 nan 0.000 0.526 155 L N 0.000 121.235 121.223 0.020 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 155 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502