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 3gtk_1_F DATA FIRST_RESID 71 DATA SEQUENCE EKAIPKDQRA TTPYMTKYER ARILGTRALQ ISMNAPVFVD LEGETDPLRI DATA SEQUENCE AMKELAEKKI PLVIRRYLPD GSFEDWSVEE LIVDL 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 71 E HA 0.000 nan 4.350 nan 0.000 0.291 71 E C 0.000 176.683 176.600 0.138 0.000 1.382 71 E CA 0.000 56.465 56.400 0.109 0.000 0.976 71 E CB 0.000 29.749 29.700 0.082 0.000 0.812 72 K N -0.587 119.847 120.400 0.056 0.000 5.617 72 K HA 0.105 4.425 4.320 -0.000 0.000 0.401 72 K C -0.175 176.353 176.600 -0.121 0.000 0.978 72 K CA 1.021 57.306 56.287 -0.003 0.000 1.200 72 K CB -2.086 30.427 32.500 0.022 0.000 1.863 72 K HN 1.987 nan 8.250 nan 0.000 0.382 73 A N 4.864 127.517 122.820 -0.279 0.000 2.359 73 A HA 0.574 4.894 4.320 -0.000 0.000 0.303 73 A C -0.012 177.295 177.584 -0.462 0.000 1.066 73 A CA -1.071 50.541 52.037 -0.708 0.000 0.730 73 A CB 0.836 19.401 19.000 -0.725 0.000 1.211 73 A HN 0.502 nan 8.150 nan 0.000 0.439 74 I N 3.011 123.293 120.570 -0.480 0.000 2.752 74 I HA 0.086 4.255 4.170 -0.000 0.000 0.286 74 I C -1.924 174.040 176.117 -0.254 0.000 1.180 74 I CA -1.471 59.659 61.300 -0.283 0.000 1.404 74 I CB -0.768 37.099 38.000 -0.221 0.000 1.389 74 I HN 0.360 nan 8.210 nan 0.000 0.549 75 P HA -0.035 nan 4.420 nan 0.000 0.267 75 P C 1.060 178.252 177.300 -0.180 0.000 1.195 75 P CA -0.178 62.829 63.100 -0.156 0.000 0.773 75 P CB 0.661 32.295 31.700 -0.110 0.000 0.837 76 K N 1.802 122.097 120.400 -0.174 0.000 2.090 76 K HA -0.288 4.031 4.320 -0.000 0.000 0.218 76 K C 0.674 177.136 176.600 -0.230 0.000 1.055 76 K CA 2.433 58.595 56.287 -0.209 0.000 0.941 76 K CB -0.462 31.948 32.500 -0.150 0.000 0.722 76 K HN 0.690 nan 8.250 nan 0.000 0.458 77 D N -0.486 119.825 120.400 -0.149 0.000 2.158 77 D HA -0.052 4.588 4.640 -0.000 0.000 0.275 77 D C -0.595 175.646 176.300 -0.099 0.000 1.170 77 D CA -0.062 53.873 54.000 -0.108 0.000 1.007 77 D CB -0.383 40.380 40.800 -0.061 0.000 1.144 77 D HN 0.278 nan 8.370 nan 0.000 0.509 78 Q N -1.498 118.276 119.800 -0.043 0.000 2.474 78 Q HA -0.159 4.181 4.340 -0.000 0.000 0.282 78 Q C -0.493 175.523 176.000 0.028 0.000 1.323 78 Q CA 0.256 56.051 55.803 -0.014 0.000 0.820 78 Q CB -0.503 28.215 28.738 -0.033 0.000 0.914 78 Q HN 0.345 nan 8.270 nan 0.000 0.304 79 R N 1.388 121.940 120.500 0.086 0.000 2.541 79 R HA 0.115 4.455 4.340 -0.000 0.000 0.245 79 R C 1.564 177.989 176.300 0.208 0.000 1.154 79 R CA 0.651 56.868 56.100 0.196 0.000 1.179 79 R CB -0.054 30.349 30.300 0.171 0.000 1.189 79 R HN 0.682 nan 8.270 nan 0.000 0.526 80 A N 1.188 124.100 122.820 0.153 0.000 2.104 80 A HA -0.207 4.112 4.320 -0.000 0.000 0.223 80 A C 1.478 179.141 177.584 0.131 0.000 1.164 80 A CA 2.117 54.224 52.037 0.117 0.000 0.659 80 A CB -0.342 18.710 19.000 0.087 0.000 0.808 80 A HN 0.520 nan 8.150 nan 0.000 0.465 81 T N -4.959 109.713 114.554 0.197 0.000 2.644 81 T HA 0.521 4.870 4.350 -0.000 0.000 0.253 81 T C 0.048 174.760 174.700 0.020 0.000 0.910 81 T CA -0.002 62.171 62.100 0.121 0.000 1.066 81 T CB 0.542 69.513 68.868 0.172 0.000 1.484 81 T HN 0.042 nan 8.240 nan 0.000 0.560 82 T N 2.742 117.235 114.554 -0.101 0.000 2.856 82 T HA 0.418 4.768 4.350 -0.000 0.000 0.292 82 T C -1.836 172.603 174.700 -0.435 0.000 0.980 82 T CA -1.049 60.958 62.100 -0.156 0.000 1.091 82 T CB 1.040 69.847 68.868 -0.102 0.000 0.936 82 T HN 0.431 nan 8.240 nan 0.000 0.503 83 P HA 0.059 nan 4.420 nan 0.000 0.224 83 P C -0.126 176.964 177.300 -0.350 0.000 1.157 83 P CA 0.479 63.301 63.100 -0.464 0.000 0.799 83 P CB 0.034 31.647 31.700 -0.145 0.000 0.809 84 Y N -0.679 119.457 120.300 -0.273 0.000 2.357 84 Y HA 0.220 4.770 4.550 -0.001 0.000 0.340 84 Y C 1.270 177.056 175.900 -0.190 0.000 1.260 84 Y CA -0.388 57.605 58.100 -0.179 0.000 1.425 84 Y CB -0.014 38.378 38.460 -0.112 0.000 1.326 84 Y HN -0.178 nan 8.280 nan 0.000 0.580 85 M N 2.522 122.131 119.600 0.015 0.000 2.144 85 M HA 0.215 4.694 4.480 -0.000 0.000 0.356 85 M C -0.248 176.075 176.300 0.038 0.000 1.217 85 M CA -0.556 54.738 55.300 -0.010 0.000 1.087 85 M CB 0.493 33.085 32.600 -0.014 0.000 1.609 85 M HN 0.860 nan 8.290 nan 0.000 0.467 86 T N 1.534 116.115 114.554 0.045 0.000 2.898 86 T HA 0.198 4.548 4.350 -0.000 0.000 0.301 86 T C 1.046 175.806 174.700 0.100 0.000 1.049 86 T CA -0.591 61.570 62.100 0.102 0.000 1.095 86 T CB 0.742 69.710 68.868 0.167 0.000 0.976 86 T HN 0.834 nan 8.240 nan 0.000 0.539 87 K N 0.769 121.211 120.400 0.070 0.000 2.103 87 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 87 K C 1.416 177.947 176.600 -0.113 0.000 1.048 87 K CA 1.640 57.876 56.287 -0.084 0.000 0.930 87 K CB -0.719 31.646 32.500 -0.225 0.000 0.716 87 K HN 0.705 nan 8.250 nan 0.000 0.444 88 Y N 1.892 122.198 120.300 0.010 0.000 2.439 88 Y HA -0.006 4.544 4.550 -0.000 0.000 0.292 88 Y C 2.015 177.926 175.900 0.018 0.000 1.130 88 Y CA 0.749 58.858 58.100 0.014 0.000 1.254 88 Y CB -0.181 38.289 38.460 0.017 0.000 1.000 88 Y HN 0.190 nan 8.280 nan 0.000 0.554 89 E N 0.270 120.574 120.200 0.173 0.000 2.014 89 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 89 E C 2.305 178.944 176.600 0.064 0.000 0.980 89 E CA 0.629 57.090 56.400 0.102 0.000 0.807 89 E CB -0.205 29.540 29.700 0.075 0.000 0.770 89 E HN 0.228 nan 8.360 nan 0.000 0.451 90 R N 1.174 121.700 120.500 0.042 0.000 2.112 90 R HA -0.252 4.087 4.340 -0.000 0.000 0.242 90 R C 2.206 178.516 176.300 0.015 0.000 1.137 90 R CA 1.875 57.987 56.100 0.021 0.000 0.944 90 R CB -0.478 29.826 30.300 0.006 0.000 0.857 90 R HN 0.192 nan 8.270 nan 0.000 0.435 91 A N 1.184 124.005 122.820 0.002 0.000 1.883 91 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 91 A C 2.253 179.848 177.584 0.019 0.000 1.186 91 A CA 1.850 53.883 52.037 -0.006 0.000 0.624 91 A CB -0.625 18.351 19.000 -0.040 0.000 0.822 91 A HN 0.460 nan 8.150 nan 0.000 0.444 92 R N -0.184 120.342 120.500 0.042 0.000 2.120 92 R HA -0.077 4.262 4.340 -0.000 0.000 0.234 92 R C 1.696 178.021 176.300 0.042 0.000 1.123 92 R CA 1.640 57.771 56.100 0.051 0.000 0.975 92 R CB -0.436 29.909 30.300 0.074 0.000 0.866 92 R HN 0.470 nan 8.270 nan 0.000 0.446 93 I N 0.342 120.936 120.570 0.041 0.000 2.193 93 I HA -0.192 3.978 4.170 -0.000 0.000 0.240 93 I C 2.232 178.367 176.117 0.030 0.000 1.084 93 I CA 1.061 62.385 61.300 0.039 0.000 1.365 93 I CB -1.147 36.878 38.000 0.041 0.000 1.064 93 I HN 0.214 nan 8.210 nan 0.000 0.410 94 L N 0.828 122.065 121.223 0.023 0.000 2.021 94 L HA -0.228 4.112 4.340 -0.000 0.000 0.215 94 L C 2.673 179.552 176.870 0.015 0.000 1.074 94 L CA 1.909 56.758 54.840 0.016 0.000 0.760 94 L CB -1.152 40.912 42.059 0.008 0.000 0.889 94 L HN 0.335 nan 8.230 nan 0.000 0.433 95 G N -1.384 107.425 108.800 0.016 0.000 2.476 95 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 95 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 95 G C 1.540 176.450 174.900 0.016 0.000 1.164 95 G CA 1.411 46.520 45.100 0.015 0.000 0.768 95 G HN 0.325 nan 8.290 nan 0.000 0.560 96 T N 0.225 114.793 114.554 0.023 0.000 2.746 96 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 96 T C 2.497 177.209 174.700 0.019 0.000 1.039 96 T CA 1.022 63.136 62.100 0.023 0.000 1.142 96 T CB -0.115 68.772 68.868 0.031 0.000 0.866 96 T HN 0.037 nan 8.240 nan 0.000 0.444 97 R N 1.386 121.899 120.500 0.021 0.000 2.092 97 R HA 0.174 4.514 4.340 -0.000 0.000 0.231 97 R C 2.515 178.816 176.300 0.003 0.000 1.119 97 R CA 1.386 57.495 56.100 0.016 0.000 0.970 97 R CB -1.103 29.211 30.300 0.023 0.000 0.864 97 R HN 0.419 nan 8.270 nan 0.000 0.440 98 A N 0.853 123.675 122.820 0.004 0.000 2.019 98 A HA -0.114 4.205 4.320 -0.000 0.000 0.219 98 A C 2.060 179.641 177.584 -0.004 0.000 1.164 98 A CA 0.969 53.005 52.037 -0.002 0.000 0.644 98 A CB -0.451 18.550 19.000 0.001 0.000 0.805 98 A HN 0.288 nan 8.150 nan 0.000 0.449 99 L N -0.769 120.454 121.223 -0.000 0.000 2.418 99 L HA -0.044 4.296 4.340 -0.000 0.000 0.218 99 L C 2.007 178.874 176.870 -0.006 0.000 1.125 99 L CA 1.562 56.401 54.840 -0.001 0.000 0.835 99 L CB -0.702 41.360 42.059 0.005 0.000 0.953 99 L HN 0.546 nan 8.230 nan 0.000 0.454 100 Q N -0.642 119.152 119.800 -0.009 0.000 2.226 100 Q HA -0.007 4.333 4.340 -0.000 0.000 0.199 100 Q C 2.203 178.182 176.000 -0.036 0.000 0.945 100 Q CA 0.834 56.625 55.803 -0.020 0.000 0.861 100 Q CB 0.292 29.019 28.738 -0.018 0.000 0.953 100 Q HN 0.440 nan 8.270 nan 0.000 0.490 101 I N 1.481 122.028 120.570 -0.037 0.000 2.264 101 I HA -0.311 3.858 4.170 -0.000 0.000 0.248 101 I C 2.557 178.651 176.117 -0.037 0.000 1.111 101 I CA 1.438 62.710 61.300 -0.047 0.000 1.382 101 I CB -0.538 37.439 38.000 -0.039 0.000 1.060 101 I HN 0.243 nan 8.210 nan 0.000 0.418 102 S N 1.172 116.857 115.700 -0.025 0.000 2.383 102 S HA -0.155 4.315 4.470 -0.000 0.000 0.229 102 S C 1.459 176.046 174.600 -0.021 0.000 1.030 102 S CA 1.025 59.213 58.200 -0.020 0.000 1.002 102 S CB -0.496 62.696 63.200 -0.013 0.000 0.829 102 S HN 0.423 nan 8.310 nan 0.000 0.467 103 M N 3.349 122.935 119.600 -0.023 0.000 3.568 103 M HA 0.269 4.749 4.480 -0.000 0.000 0.213 103 M C -0.112 176.170 176.300 -0.029 0.000 1.256 103 M CA -0.296 54.991 55.300 -0.022 0.000 1.418 103 M CB -0.335 32.255 32.600 -0.017 0.000 1.102 103 M HN 0.448 nan 8.290 nan 0.000 0.599 104 N N -0.664 118.016 118.700 -0.034 0.000 2.708 104 N HA -0.198 4.542 4.740 -0.000 0.000 0.251 104 N C -0.636 174.842 175.510 -0.054 0.000 1.017 104 N CA 0.826 53.852 53.050 -0.041 0.000 0.742 104 N CB -1.458 37.011 38.487 -0.031 0.000 0.943 104 N HN 0.565 nan 8.380 nan 0.000 0.539 105 A N -0.270 122.508 122.820 -0.070 0.000 2.304 105 A HA 0.688 5.007 4.320 -0.000 0.000 0.301 105 A C -1.870 175.616 177.584 -0.164 0.000 1.132 105 A CA -1.377 50.602 52.037 -0.098 0.000 0.819 105 A CB 0.431 19.379 19.000 -0.086 0.000 1.094 105 A HN 0.231 nan 8.150 nan 0.000 0.492 106 P HA 0.257 nan 4.420 nan 0.000 0.266 106 P C -0.788 176.183 177.300 -0.549 0.000 1.195 106 P CA 0.023 62.912 63.100 -0.351 0.000 0.768 106 P CB 0.491 31.955 31.700 -0.394 0.000 0.838 107 V N 3.496 123.161 119.914 -0.416 0.000 2.483 107 V HA 0.287 4.406 4.120 -0.000 0.000 0.295 107 V C 0.434 176.332 176.094 -0.327 0.000 1.035 107 V CA -0.194 61.894 62.300 -0.354 0.000 0.896 107 V CB 1.027 32.761 31.823 -0.148 0.000 0.986 107 V HN 0.472 nan 8.190 nan 0.000 0.447 108 F N 2.699 122.651 119.950 0.003 0.000 2.819 108 F HA 0.460 4.987 4.527 0.000 0.000 0.294 108 F C 0.168 175.970 175.800 0.002 0.000 1.166 108 F CA -0.214 57.788 58.000 0.003 0.000 1.374 108 F CB 0.734 39.736 39.000 0.004 0.000 0.956 108 F HN 0.250 nan 8.300 nan 0.000 0.509 109 V N -0.756 119.233 119.914 0.126 0.000 3.049 109 V HA 0.220 4.340 4.120 -0.000 0.000 0.309 109 V C -0.889 175.232 176.094 0.045 0.000 1.148 109 V CA -1.216 61.132 62.300 0.079 0.000 0.990 109 V CB 2.476 34.333 31.823 0.056 0.000 1.039 109 V HN -0.090 nan 8.190 nan 0.000 0.430 110 D N 3.997 124.419 120.400 0.037 0.000 2.325 110 D HA 0.271 4.911 4.640 -0.000 0.000 0.251 110 D C -0.255 176.053 176.300 0.014 0.000 1.196 110 D CA -0.347 53.667 54.000 0.022 0.000 0.866 110 D CB 1.065 41.878 40.800 0.021 0.000 1.101 110 D HN 0.138 nan 8.370 nan 0.000 0.476 111 L N 1.889 123.116 121.223 0.006 0.000 2.462 111 L HA 0.069 4.409 4.340 -0.000 0.000 0.272 111 L C 1.469 178.341 176.870 0.003 0.000 1.166 111 L CA 0.399 55.240 54.840 0.002 0.000 0.880 111 L CB -0.394 41.662 42.059 -0.005 0.000 1.142 111 L HN 0.531 nan 8.230 nan 0.000 0.473 112 E N 2.030 122.232 120.200 0.004 0.000 2.512 112 E HA 0.136 4.485 4.350 -0.000 0.000 0.195 112 E C 0.960 177.561 176.600 0.001 0.000 1.083 112 E CA 0.514 56.916 56.400 0.003 0.000 0.873 112 E CB 0.139 29.841 29.700 0.004 0.000 0.897 112 E HN 1.022 nan 8.360 nan 0.000 0.514 113 G N 1.026 109.826 108.800 -0.000 0.000 2.155 113 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.135 113 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.135 113 G C -0.410 174.488 174.900 -0.003 0.000 1.023 113 G CA -0.319 44.780 45.100 -0.001 0.000 0.688 113 G HN 0.279 nan 8.290 nan 0.000 0.499 114 E N -0.456 119.742 120.200 -0.003 0.000 2.249 114 E HA 0.747 5.097 4.350 -0.000 0.000 0.263 114 E C 0.825 177.420 176.600 -0.007 0.000 0.950 114 E CA -0.322 56.075 56.400 -0.005 0.000 0.827 114 E CB 1.485 31.182 29.700 -0.004 0.000 1.220 114 E HN 0.360 nan 8.360 nan 0.000 0.411 115 T N -2.999 111.551 114.554 -0.008 0.000 3.407 115 T HA 0.087 4.436 4.350 -0.000 0.000 0.308 115 T C -0.458 174.236 174.700 -0.011 0.000 0.919 115 T CA -0.529 61.565 62.100 -0.011 0.000 0.960 115 T CB 0.125 68.987 68.868 -0.010 0.000 1.193 115 T HN 0.257 nan 8.240 nan 0.000 0.568 116 D N 2.379 122.774 120.400 -0.010 0.000 2.373 116 D HA 0.410 5.050 4.640 -0.000 0.000 0.227 116 D C -1.718 174.576 176.300 -0.010 0.000 1.091 116 D CA -2.487 51.508 54.000 -0.009 0.000 0.840 116 D CB 2.051 42.847 40.800 -0.007 0.000 1.060 116 D HN -0.127 nan 8.370 nan 0.000 0.502 117 P HA -0.201 nan 4.420 nan 0.000 0.218 117 P C 1.163 178.458 177.300 -0.009 0.000 1.147 117 P CA 0.646 63.738 63.100 -0.013 0.000 0.827 117 P CB 0.297 31.989 31.700 -0.014 0.000 0.778 118 L N -1.528 119.691 121.223 -0.006 0.000 2.253 118 L HA 0.161 4.501 4.340 -0.000 0.000 0.205 118 L C 2.289 179.157 176.870 -0.003 0.000 1.078 118 L CA 1.588 56.426 54.840 -0.004 0.000 0.805 118 L CB -0.847 41.210 42.059 -0.004 0.000 0.963 118 L HN -0.320 nan 8.230 nan 0.000 0.459 119 R N -0.516 119.982 120.500 -0.004 0.000 2.148 119 R HA -0.018 4.322 4.340 -0.000 0.000 0.223 119 R C 1.912 178.211 176.300 -0.002 0.000 1.088 119 R CA 1.332 57.430 56.100 -0.003 0.000 0.985 119 R CB -0.465 29.832 30.300 -0.004 0.000 0.880 119 R HN 0.333 nan 8.270 nan 0.000 0.451 120 I N 0.190 120.758 120.570 -0.004 0.000 2.141 120 I HA -0.072 4.098 4.170 -0.000 0.000 0.236 120 I C 2.114 178.233 176.117 0.002 0.000 1.071 120 I CA 1.666 62.964 61.300 -0.003 0.000 1.345 120 I CB -0.968 37.025 38.000 -0.011 0.000 1.066 120 I HN 0.207 nan 8.210 nan 0.000 0.406 121 A N 0.040 122.861 122.820 0.002 0.000 2.042 121 A HA -0.278 4.042 4.320 -0.000 0.000 0.222 121 A C 2.328 179.921 177.584 0.014 0.000 1.167 121 A CA 1.946 53.989 52.037 0.010 0.000 0.649 121 A CB -0.753 18.252 19.000 0.008 0.000 0.809 121 A HN 0.448 nan 8.150 nan 0.000 0.457 122 M N -1.315 118.290 119.600 0.008 0.000 2.229 122 M HA -0.124 4.356 4.480 -0.000 0.000 0.264 122 M C 2.251 178.558 176.300 0.011 0.000 1.063 122 M CA 1.874 57.179 55.300 0.008 0.000 1.114 122 M CB -0.406 32.196 32.600 0.003 0.000 1.387 122 M HN 0.511 nan 8.290 nan 0.000 0.420 123 K N 0.731 121.138 120.400 0.012 0.000 2.167 123 K HA -0.094 4.226 4.320 -0.000 0.000 0.203 123 K C 1.576 178.191 176.600 0.025 0.000 1.052 123 K CA 0.906 57.202 56.287 0.015 0.000 0.956 123 K CB 0.173 32.681 32.500 0.013 0.000 0.735 123 K HN 0.310 nan 8.250 nan 0.000 0.451 124 E N 0.466 120.685 120.200 0.031 0.000 2.268 124 E HA -0.180 4.169 4.350 -0.000 0.000 0.195 124 E C 1.796 178.423 176.600 0.044 0.000 0.995 124 E CA 0.610 57.040 56.400 0.050 0.000 0.836 124 E CB 0.098 29.834 29.700 0.060 0.000 0.763 124 E HN 0.188 nan 8.360 nan 0.000 0.491 125 L N 0.216 121.457 121.223 0.030 0.000 2.162 125 L HA 0.031 4.371 4.340 -0.000 0.000 0.205 125 L C 2.132 179.011 176.870 0.015 0.000 1.086 125 L CA 1.354 56.208 54.840 0.023 0.000 0.778 125 L CB -0.238 41.831 42.059 0.016 0.000 0.928 125 L HN -0.021 nan 8.230 nan 0.000 0.446 126 A N -0.690 122.138 122.820 0.013 0.000 1.873 126 A HA -0.195 4.125 4.320 -0.000 0.000 0.215 126 A C 2.104 179.694 177.584 0.010 0.000 1.186 126 A CA 1.739 53.781 52.037 0.009 0.000 0.616 126 A CB -0.571 18.434 19.000 0.008 0.000 0.823 126 A HN 0.562 nan 8.150 nan 0.000 0.442 127 E N -0.801 119.410 120.200 0.018 0.000 2.482 127 E HA -0.042 4.308 4.350 -0.000 0.000 0.196 127 E C -0.178 176.433 176.600 0.017 0.000 1.047 127 E CA 0.091 56.503 56.400 0.019 0.000 0.869 127 E CB 0.076 29.793 29.700 0.028 0.000 0.836 127 E HN 0.239 nan 8.360 nan 0.000 0.520 128 K N 0.314 120.726 120.400 0.019 0.000 3.129 128 K HA -0.185 4.135 4.320 -0.000 0.000 0.273 128 K C -0.593 176.019 176.600 0.020 0.000 1.123 128 K CA 0.810 57.107 56.287 0.016 0.000 0.800 128 K CB -1.524 30.979 32.500 0.005 0.000 1.238 128 K HN 0.218 nan 8.250 nan 0.000 0.492 129 K N 0.536 120.959 120.400 0.038 0.000 3.147 129 K HA 0.347 4.666 4.320 -0.000 0.000 0.214 129 K C 0.112 176.769 176.600 0.095 0.000 1.221 129 K CA -0.158 56.155 56.287 0.044 0.000 1.117 129 K CB 0.348 32.881 32.500 0.055 0.000 1.278 129 K HN 0.111 nan 8.250 nan 0.000 0.479 130 I N 2.238 122.853 120.570 0.075 0.000 2.355 130 I HA 0.209 4.379 4.170 -0.000 0.000 0.288 130 I C -2.148 174.013 176.117 0.074 0.000 0.999 130 I CA -2.384 58.974 61.300 0.097 0.000 1.163 130 I CB 1.442 39.487 38.000 0.075 0.000 1.316 130 I HN -0.015 nan 8.210 nan 0.000 0.454 131 P HA 0.339 nan 4.420 nan 0.000 0.225 131 P C -0.900 176.435 177.300 0.060 0.000 1.813 131 P CA 0.157 63.291 63.100 0.056 0.000 1.013 131 P CB -0.091 31.646 31.700 0.061 0.000 1.961 132 L N 0.457 121.713 121.223 0.055 0.000 2.409 132 L HA 0.595 4.935 4.340 -0.000 0.000 0.262 132 L C -0.606 176.299 176.870 0.057 0.000 0.992 132 L CA -1.240 53.633 54.840 0.055 0.000 0.817 132 L CB 3.040 45.134 42.059 0.058 0.000 1.350 132 L HN -0.193 nan 8.230 nan 0.000 0.411 133 V N 4.484 124.431 119.914 0.056 0.000 2.407 133 V HA 0.421 4.540 4.120 -0.000 0.000 0.291 133 V C -0.042 176.096 176.094 0.073 0.000 1.018 133 V CA -0.497 61.843 62.300 0.067 0.000 0.842 133 V CB 1.700 33.550 31.823 0.045 0.000 0.996 133 V HN 0.425 nan 8.190 nan 0.000 0.426 134 I N 6.563 127.200 120.570 0.111 0.000 2.533 134 I HA 0.259 4.429 4.170 -0.000 0.000 0.284 134 I C 0.603 176.785 176.117 0.108 0.000 1.109 134 I CA 0.309 61.676 61.300 0.113 0.000 1.412 134 I CB 0.673 38.759 38.000 0.143 0.000 1.396 134 I HN 0.650 nan 8.210 nan 0.000 0.543 135 R N 7.383 127.895 120.500 0.020 0.000 2.233 135 R HA 0.331 4.671 4.340 -0.000 0.000 0.334 135 R C -0.498 175.693 176.300 -0.181 0.000 1.037 135 R CA -0.612 55.439 56.100 -0.083 0.000 0.920 135 R CB 0.550 30.722 30.300 -0.213 0.000 1.137 135 R HN 0.544 nan 8.270 nan 0.000 0.492 136 R N 3.567 124.049 120.500 -0.029 0.000 2.308 136 R HA 0.143 4.482 4.340 -0.000 0.000 0.305 136 R C -0.903 175.358 176.300 -0.066 0.000 1.053 136 R CA -0.228 55.881 56.100 0.016 0.000 0.957 136 R CB 0.929 31.340 30.300 0.184 0.000 1.022 136 R HN 0.517 nan 8.270 nan 0.000 0.461 137 Y N 2.986 123.374 120.300 0.147 0.000 2.326 137 Y HA 0.262 4.812 4.550 -0.001 0.000 0.337 137 Y C 0.221 176.189 175.900 0.114 0.000 1.023 137 Y CA -0.688 57.498 58.100 0.143 0.000 1.143 137 Y CB 1.147 39.656 38.460 0.080 0.000 1.183 137 Y HN 0.267 nan 8.280 nan 0.000 0.485 138 L N 6.510 127.919 121.223 0.311 0.000 2.289 138 L HA 0.320 4.660 4.340 -0.000 0.000 0.285 138 L C -1.544 175.423 176.870 0.163 0.000 1.049 138 L CA -1.918 53.036 54.840 0.190 0.000 0.804 138 L CB 1.236 43.380 42.059 0.142 0.000 1.195 138 L HN 0.464 nan 8.230 nan 0.000 0.428 139 P HA -0.294 nan 4.420 nan 0.000 0.225 139 P C 0.973 178.310 177.300 0.062 0.000 1.154 139 P CA 1.762 64.902 63.100 0.067 0.000 0.933 139 P CB -0.017 31.711 31.700 0.047 0.000 0.790 140 D N -2.053 118.388 120.400 0.068 0.000 2.309 140 D HA -0.087 4.553 4.640 -0.000 0.000 0.212 140 D C 1.563 177.908 176.300 0.075 0.000 0.968 140 D CA 1.827 55.862 54.000 0.059 0.000 0.882 140 D CB -0.806 40.025 40.800 0.051 0.000 0.918 140 D HN 0.392 nan 8.370 nan 0.000 0.503 141 G N -0.349 108.522 108.800 0.118 0.000 2.428 141 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.199 141 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.199 141 G C 0.439 175.525 174.900 0.311 0.000 1.005 141 G CA 0.309 45.501 45.100 0.153 0.000 0.671 141 G HN 0.780 nan 8.290 nan 0.000 0.485 142 S N 0.471 116.322 115.700 0.252 0.000 2.587 142 S HA 0.715 5.184 4.470 -0.000 0.000 0.260 142 S C -0.083 174.750 174.600 0.389 0.000 1.353 142 S CA 0.642 58.988 58.200 0.243 0.000 0.995 142 S CB 0.879 64.108 63.200 0.048 0.000 0.912 142 S HN 1.798 nan 8.310 nan 0.000 0.568 143 F N -2.824 117.163 119.950 0.062 0.000 2.693 143 F HA 0.726 5.252 4.527 -0.000 0.000 0.309 143 F C -1.071 174.676 175.800 -0.088 0.000 1.129 143 F CA -1.119 56.854 58.000 -0.045 0.000 0.948 143 F CB 1.092 39.951 39.000 -0.236 0.000 1.315 143 F HN 0.565 nan 8.300 nan 0.000 0.447 144 E N 0.768 120.981 120.200 0.022 0.000 2.227 144 E HA 0.381 4.731 4.350 -0.000 0.000 0.268 144 E C -1.685 174.886 176.600 -0.049 0.000 0.907 144 E CA -1.108 55.237 56.400 -0.091 0.000 0.786 144 E CB 2.179 31.887 29.700 0.014 0.000 1.191 144 E HN 0.489 nan 8.360 nan 0.000 0.411 145 D N 1.640 121.899 120.400 -0.235 0.000 2.344 145 D HA 0.295 4.934 4.640 -0.000 0.000 0.239 145 D C -1.281 174.813 176.300 -0.344 0.000 1.064 145 D CA -0.234 53.675 54.000 -0.152 0.000 0.829 145 D CB 0.587 41.340 40.800 -0.079 0.000 1.129 145 D HN 0.209 nan 8.370 nan 0.000 0.506 146 W N 1.773 123.073 121.300 0.000 0.000 2.538 146 W HA 0.328 4.988 4.660 -0.001 0.000 0.322 146 W C 0.426 176.945 176.519 -0.000 0.000 1.028 146 W CA -0.854 56.490 57.345 -0.002 0.000 1.228 146 W CB 1.260 30.721 29.460 0.002 0.000 1.356 146 W HN 0.198 nan 8.180 nan 0.000 0.452 147 S N 0.255 116.069 115.700 0.190 0.000 2.617 147 S HA 0.270 4.740 4.470 -0.000 0.000 0.269 147 S C 0.448 175.125 174.600 0.129 0.000 1.292 147 S CA -0.821 57.451 58.200 0.121 0.000 1.010 147 S CB 1.402 64.639 63.200 0.061 0.000 0.944 147 S HN 0.375 nan 8.310 nan 0.000 0.536 148 V N 1.327 121.292 119.914 0.085 0.000 3.444 148 V HA -0.020 4.100 4.120 -0.000 0.000 0.271 148 V C 2.032 178.153 176.094 0.044 0.000 1.188 148 V CA 1.114 63.451 62.300 0.062 0.000 1.168 148 V CB -1.749 30.104 31.823 0.051 0.000 0.810 148 V HN 0.873 nan 8.190 nan 0.000 0.500 149 E N 0.374 120.603 120.200 0.048 0.000 2.060 149 E HA -0.114 4.236 4.350 -0.000 0.000 0.189 149 E C 2.133 178.759 176.600 0.044 0.000 0.974 149 E CA 0.819 57.239 56.400 0.033 0.000 0.808 149 E CB 0.062 29.776 29.700 0.024 0.000 0.768 149 E HN 0.666 nan 8.360 nan 0.000 0.453 150 E N 0.645 120.902 120.200 0.094 0.000 2.106 150 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 150 E C 0.463 177.124 176.600 0.102 0.000 0.984 150 E CA 0.250 56.740 56.400 0.149 0.000 0.806 150 E CB 0.089 29.972 29.700 0.304 0.000 0.750 150 E HN 0.134 nan 8.360 nan 0.000 0.458 151 L N 2.080 123.344 121.223 0.068 0.000 2.453 151 L HA 0.088 4.427 4.340 -0.000 0.000 0.272 151 L C 0.203 177.001 176.870 -0.121 0.000 1.182 151 L CA -0.102 54.701 54.840 -0.062 0.000 0.858 151 L CB 0.457 42.492 42.059 -0.040 0.000 1.120 151 L HN 0.028 nan 8.230 nan 0.000 0.474 152 I N 3.344 123.765 120.570 -0.249 0.000 2.395 152 I HA 0.143 4.313 4.170 -0.000 0.000 0.289 152 I C -0.174 175.820 176.117 -0.205 0.000 1.023 152 I CA -0.579 60.533 61.300 -0.314 0.000 1.350 152 I CB 1.217 38.791 38.000 -0.710 0.000 1.409 152 I HN 0.190 nan 8.210 nan 0.000 0.507 153 V N 6.008 125.851 119.914 -0.117 0.000 2.304 153 V HA 0.104 4.224 4.120 -0.000 0.000 0.269 153 V C 0.201 176.284 176.094 -0.018 0.000 1.036 153 V CA 0.022 62.295 62.300 -0.046 0.000 0.840 153 V CB 0.820 32.627 31.823 -0.026 0.000 1.036 153 V HN 0.792 nan 8.190 nan 0.000 0.466 154 D N 3.572 123.998 120.400 0.043 0.000 3.013 154 D HA 0.309 4.949 4.640 -0.000 0.000 0.256 154 D C 0.875 177.218 176.300 0.072 0.000 1.573 154 D CA 0.254 54.312 54.000 0.096 0.000 1.197 154 D CB 0.132 41.098 40.800 0.276 0.000 1.041 154 D HN 0.292 nan 8.370 nan 0.000 0.304 155 L N 0.000 121.272 121.223 0.082 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.861 54.840 0.036 0.000 0.813 155 L CB 0.000 42.069 42.059 0.016 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502