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 3m4o_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 0.000 176.586 176.600 -0.024 0.000 0.988 72 K CA 0.000 56.327 56.287 0.066 0.000 0.838 72 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 73 A N 0.775 123.432 122.820 -0.271 0.000 3.880 73 A HA 0.425 4.745 4.320 -0.001 0.000 0.109 73 A C -1.399 175.823 177.584 -0.602 0.000 1.279 73 A CA -0.103 51.690 52.037 -0.407 0.000 1.275 73 A CB 0.029 18.923 19.000 -0.178 0.000 1.210 73 A HN 0.309 nan 8.150 nan 0.000 0.569 74 I N 0.060 120.417 120.570 -0.355 0.000 5.859 74 I HA -0.052 4.118 4.170 -0.001 0.000 0.300 74 I C -2.586 173.378 176.117 -0.256 0.000 1.818 74 I CA -0.025 61.101 61.300 -0.291 0.000 2.037 74 I CB -2.181 35.628 38.000 -0.318 0.000 3.402 74 I HN 0.762 nan 8.210 nan 0.000 0.169 75 P HA 0.109 nan 4.420 nan 0.000 0.271 75 P C 0.804 177.993 177.300 -0.185 0.000 1.244 75 P CA -0.269 62.734 63.100 -0.161 0.000 0.793 75 P CB 1.075 32.705 31.700 -0.117 0.000 0.984 76 K N -0.490 119.805 120.400 -0.176 0.000 2.519 76 K HA -0.058 4.262 4.320 -0.001 0.000 0.196 76 K C 0.172 176.652 176.600 -0.200 0.000 1.041 76 K CA 0.910 57.067 56.287 -0.216 0.000 0.954 76 K CB 0.067 32.464 32.500 -0.171 0.000 0.774 76 K HN 0.446 nan 8.250 nan 0.000 0.480 77 D N 0.045 120.357 120.400 -0.145 0.000 2.374 77 D HA 0.115 4.754 4.640 -0.001 0.000 0.239 77 D C -0.677 175.570 176.300 -0.089 0.000 0.991 77 D CA -0.424 53.513 54.000 -0.105 0.000 0.960 77 D CB 1.505 42.261 40.800 -0.073 0.000 1.284 77 D HN -0.039 nan 8.370 nan 0.000 0.512 78 Q N 0.017 119.785 119.800 -0.053 0.000 2.440 78 Q HA -0.203 4.136 4.340 -0.001 0.000 0.325 78 Q C -0.981 175.006 176.000 -0.022 0.000 1.454 78 Q CA 0.658 56.443 55.803 -0.031 0.000 0.828 78 Q CB -1.150 27.566 28.738 -0.038 0.000 1.104 78 Q HN 0.263 nan 8.270 nan 0.000 0.358 79 R N -0.185 120.325 120.500 0.016 0.000 2.502 79 R HA 0.639 4.979 4.340 -0.001 0.000 0.300 79 R C 0.558 176.964 176.300 0.177 0.000 0.984 79 R CA 0.266 56.419 56.100 0.089 0.000 0.882 79 R CB 1.163 31.504 30.300 0.068 0.000 1.180 79 R HN 0.315 nan 8.270 nan 0.000 0.444 80 A N 1.830 124.744 122.820 0.158 0.000 2.081 80 A HA 0.040 4.360 4.320 -0.001 0.000 0.214 80 A C 0.539 178.217 177.584 0.155 0.000 1.158 80 A CA 0.469 52.584 52.037 0.131 0.000 0.724 80 A CB 0.046 19.095 19.000 0.081 0.000 0.826 80 A HN 0.656 nan 8.150 nan 0.000 0.463 81 T N 2.518 117.215 114.554 0.239 0.000 2.902 81 T HA 0.282 4.632 4.350 -0.001 0.000 0.301 81 T C 0.305 174.954 174.700 -0.085 0.000 1.012 81 T CA 0.209 62.389 62.100 0.133 0.000 1.151 81 T CB 0.120 69.149 68.868 0.269 0.000 0.946 81 T HN 0.391 nan 8.240 nan 0.000 0.542 82 T N 5.466 119.922 114.554 -0.164 0.000 2.822 82 T HA 0.092 4.442 4.350 -0.001 0.000 0.288 82 T C -1.249 173.191 174.700 -0.432 0.000 0.991 82 T CA -0.992 61.008 62.100 -0.166 0.000 1.176 82 T CB 0.163 68.981 68.868 -0.082 0.000 0.951 82 T HN 0.452 nan 8.240 nan 0.000 0.526 83 P HA 0.059 nan 4.420 nan 0.000 0.256 83 P C -0.637 176.542 177.300 -0.203 0.000 1.335 83 P CA 0.106 63.003 63.100 -0.337 0.000 0.808 83 P CB -0.052 31.673 31.700 0.041 0.000 1.305 84 Y N -0.060 120.102 120.300 -0.231 0.000 2.361 84 Y HA 0.408 4.957 4.550 -0.001 0.000 0.332 84 Y C 1.117 176.919 175.900 -0.163 0.000 1.101 84 Y CA -1.151 56.862 58.100 -0.145 0.000 1.137 84 Y CB 1.305 39.708 38.460 -0.095 0.000 1.207 84 Y HN -0.200 nan 8.280 nan 0.000 0.463 85 M N 3.870 123.444 119.600 -0.043 0.000 2.184 85 M HA 0.155 4.635 4.480 -0.001 0.000 0.351 85 M C 0.129 176.433 176.300 0.007 0.000 1.395 85 M CA -0.321 54.952 55.300 -0.045 0.000 1.117 85 M CB 0.292 32.864 32.600 -0.047 0.000 1.708 85 M HN 0.852 nan 8.290 nan 0.000 0.468 86 T N 2.417 116.982 114.554 0.017 0.000 2.930 86 T HA 0.164 4.514 4.350 -0.001 0.000 0.306 86 T C 1.153 175.866 174.700 0.022 0.000 1.045 86 T CA -0.463 61.677 62.100 0.065 0.000 1.134 86 T CB 0.765 69.729 68.868 0.159 0.000 0.961 86 T HN 0.860 nan 8.240 nan 0.000 0.545 87 K N 2.129 122.473 120.400 -0.092 0.000 2.074 87 K HA -0.239 4.081 4.320 -0.001 0.000 0.209 87 K C 1.514 177.990 176.600 -0.205 0.000 1.048 87 K CA 1.777 57.936 56.287 -0.213 0.000 0.926 87 K CB -0.909 31.377 32.500 -0.356 0.000 0.713 87 K HN 0.790 nan 8.250 nan 0.000 0.444 88 Y N 2.047 122.349 120.300 0.004 0.000 2.128 88 Y HA -0.168 4.382 4.550 -0.001 0.000 0.284 88 Y C 2.558 178.463 175.900 0.008 0.000 1.154 88 Y CA 1.556 59.659 58.100 0.006 0.000 1.149 88 Y CB -0.529 37.935 38.460 0.007 0.000 0.976 88 Y HN 0.175 nan 8.280 nan 0.000 0.505 89 E N 0.258 120.557 120.200 0.165 0.000 2.033 89 E HA -0.312 4.038 4.350 -0.001 0.000 0.199 89 E C 2.312 178.947 176.600 0.059 0.000 1.011 89 E CA 1.845 58.301 56.400 0.094 0.000 0.815 89 E CB -0.232 29.503 29.700 0.059 0.000 0.755 89 E HN 0.418 nan 8.360 nan 0.000 0.451 90 R N 0.938 121.456 120.500 0.029 0.000 2.080 90 R HA -0.173 4.167 4.340 -0.001 0.000 0.236 90 R C 2.229 178.537 176.300 0.012 0.000 1.137 90 R CA 1.887 57.994 56.100 0.011 0.000 0.943 90 R CB -0.573 29.721 30.300 -0.010 0.000 0.846 90 R HN 0.150 nan 8.270 nan 0.000 0.431 91 A N 0.872 123.693 122.820 0.002 0.000 1.986 91 A HA -0.214 4.105 4.320 -0.001 0.000 0.220 91 A C 2.284 179.885 177.584 0.028 0.000 1.171 91 A CA 1.784 53.823 52.037 0.004 0.000 0.640 91 A CB -0.626 18.367 19.000 -0.011 0.000 0.811 91 A HN 0.569 nan 8.150 nan 0.000 0.451 92 R N -1.125 119.404 120.500 0.048 0.000 2.173 92 R HA 0.138 4.477 4.340 -0.001 0.000 0.208 92 R C 1.543 177.869 176.300 0.043 0.000 1.035 92 R CA 0.834 56.965 56.100 0.051 0.000 1.004 92 R CB -0.296 30.044 30.300 0.068 0.000 0.917 92 R HN 0.394 nan 8.270 nan 0.000 0.462 93 I N 0.778 121.373 120.570 0.042 0.000 2.162 93 I HA -0.190 3.979 4.170 -0.001 0.000 0.238 93 I C 2.012 178.149 176.117 0.032 0.000 1.076 93 I CA 1.076 62.400 61.300 0.040 0.000 1.353 93 I CB -0.233 37.792 38.000 0.042 0.000 1.063 93 I HN 0.129 nan 8.210 nan 0.000 0.408 94 L N 0.187 121.425 121.223 0.024 0.000 2.089 94 L HA -0.258 4.082 4.340 -0.001 0.000 0.213 94 L C 2.482 179.362 176.870 0.016 0.000 1.079 94 L CA 1.682 56.533 54.840 0.017 0.000 0.758 94 L CB -1.329 40.736 42.059 0.009 0.000 0.891 94 L HN 0.449 nan 8.230 nan 0.000 0.433 95 G N -0.918 107.893 108.800 0.019 0.000 2.404 95 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.214 95 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.214 95 G C 1.531 176.442 174.900 0.018 0.000 1.189 95 G CA 1.059 46.169 45.100 0.017 0.000 0.789 95 G HN 0.308 nan 8.290 nan 0.000 0.533 96 T N 0.667 115.236 114.554 0.025 0.000 2.759 96 T HA -0.081 4.269 4.350 -0.001 0.000 0.269 96 T C 2.443 177.157 174.700 0.024 0.000 1.042 96 T CA 1.048 63.163 62.100 0.026 0.000 1.140 96 T CB -0.081 68.807 68.868 0.034 0.000 0.864 96 T HN 0.015 nan 8.240 nan 0.000 0.455 97 R N 1.373 121.889 120.500 0.026 0.000 2.062 97 R HA 0.217 4.557 4.340 -0.001 0.000 0.229 97 R C 2.649 178.954 176.300 0.007 0.000 1.128 97 R CA 1.460 57.573 56.100 0.022 0.000 0.960 97 R CB -1.170 29.149 30.300 0.032 0.000 0.855 97 R HN 0.434 nan 8.270 nan 0.000 0.432 98 A N 1.658 124.482 122.820 0.007 0.000 2.070 98 A HA -0.117 4.203 4.320 -0.001 0.000 0.220 98 A C 2.097 179.679 177.584 -0.002 0.000 1.159 98 A CA 0.886 52.923 52.037 -0.000 0.000 0.656 98 A CB -0.476 18.526 19.000 0.002 0.000 0.800 98 A HN 0.258 nan 8.150 nan 0.000 0.453 99 L N -0.126 121.098 121.223 0.002 0.000 1.950 99 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 99 L C 2.428 179.294 176.870 -0.005 0.000 1.079 99 L CA 2.539 57.380 54.840 0.000 0.000 0.754 99 L CB -1.608 40.454 42.059 0.006 0.000 0.889 99 L HN 0.538 nan 8.230 nan 0.000 0.433 100 Q N -0.104 119.694 119.800 -0.004 0.000 2.118 100 Q HA -0.293 4.047 4.340 -0.001 0.000 0.211 100 Q C 2.125 178.108 176.000 -0.029 0.000 0.998 100 Q CA 2.572 58.368 55.803 -0.012 0.000 0.872 100 Q CB -0.366 28.369 28.738 -0.006 0.000 0.925 100 Q HN 0.573 nan 8.270 nan 0.000 0.414 101 I N 0.714 121.263 120.570 -0.035 0.000 2.163 101 I HA -0.315 3.854 4.170 -0.001 0.000 0.243 101 I C 2.611 178.704 176.117 -0.039 0.000 1.085 101 I CA 1.509 62.779 61.300 -0.050 0.000 1.347 101 I CB -0.492 37.481 38.000 -0.044 0.000 1.044 101 I HN 0.271 nan 8.210 nan 0.000 0.408 102 S N 0.511 116.196 115.700 -0.025 0.000 2.442 102 S HA -0.110 4.360 4.470 -0.001 0.000 0.236 102 S C 1.544 176.132 174.600 -0.019 0.000 1.007 102 S CA 0.868 59.056 58.200 -0.020 0.000 0.965 102 S CB -0.444 62.748 63.200 -0.013 0.000 0.773 102 S HN 0.420 nan 8.310 nan 0.000 0.504 103 M N 2.992 122.579 119.600 -0.021 0.000 2.853 103 M HA 0.229 4.709 4.480 -0.001 0.000 0.274 103 M C -0.087 176.198 176.300 -0.026 0.000 1.289 103 M CA -0.262 55.026 55.300 -0.019 0.000 1.031 103 M CB -0.398 32.194 32.600 -0.013 0.000 1.352 103 M HN 0.447 nan 8.290 nan 0.000 0.485 104 N N -0.280 118.400 118.700 -0.033 0.000 2.702 104 N HA -0.188 4.552 4.740 -0.001 0.000 0.255 104 N C -0.372 175.106 175.510 -0.054 0.000 0.983 104 N CA 0.594 53.619 53.050 -0.042 0.000 0.768 104 N CB -1.393 37.074 38.487 -0.033 0.000 0.918 104 N HN 0.489 nan 8.380 nan 0.000 0.540 105 A N -0.000 122.780 122.820 -0.065 0.000 2.351 105 A HA 0.583 4.903 4.320 -0.001 0.000 0.257 105 A C -1.636 175.856 177.584 -0.153 0.000 1.087 105 A CA -1.034 50.951 52.037 -0.087 0.000 0.798 105 A CB 0.139 19.094 19.000 -0.075 0.000 1.033 105 A HN 0.283 nan 8.150 nan 0.000 0.488 106 P HA 0.326 nan 4.420 nan 0.000 0.269 106 P C -0.909 176.053 177.300 -0.564 0.000 1.215 106 P CA -0.147 62.773 63.100 -0.300 0.000 0.780 106 P CB 0.613 32.164 31.700 -0.248 0.000 0.898 107 V N 2.675 122.306 119.914 -0.472 0.000 2.513 107 V HA 0.303 4.423 4.120 -0.001 0.000 0.299 107 V C 0.196 176.049 176.094 -0.401 0.000 1.035 107 V CA -0.175 61.862 62.300 -0.438 0.000 0.889 107 V CB 1.098 32.810 31.823 -0.185 0.000 0.988 107 V HN 0.459 nan 8.190 nan 0.000 0.440 108 F N 3.878 123.830 119.950 0.004 0.000 2.837 108 F HA 0.492 5.019 4.527 0.000 0.000 0.298 108 F C 0.208 176.010 175.800 0.003 0.000 1.161 108 F CA -0.444 57.558 58.000 0.004 0.000 1.353 108 F CB 0.781 39.784 39.000 0.005 0.000 0.951 108 F HN 0.401 nan 8.300 nan 0.000 0.508 109 V N -4.532 115.454 119.914 0.119 0.000 3.242 109 V HA 0.387 4.507 4.120 -0.001 0.000 0.298 109 V C -1.303 174.814 176.094 0.039 0.000 1.352 109 V CA -1.439 60.907 62.300 0.077 0.000 1.052 109 V CB 1.677 33.538 31.823 0.063 0.000 1.101 109 V HN -0.167 nan 8.190 nan 0.000 0.446 110 D N 2.994 123.413 120.400 0.032 0.000 2.383 110 D HA 0.480 5.120 4.640 -0.001 0.000 0.245 110 D C -0.012 176.294 176.300 0.010 0.000 1.263 110 D CA -0.134 53.877 54.000 0.018 0.000 0.936 110 D CB 0.276 41.087 40.800 0.018 0.000 1.053 110 D HN 0.542 nan 8.370 nan 0.000 0.507 111 L N 2.178 123.402 121.223 0.003 0.000 2.865 111 L HA -0.056 4.283 4.340 -0.001 0.000 0.283 111 L C 1.188 178.058 176.870 -0.000 0.000 1.101 111 L CA 0.670 55.508 54.840 -0.002 0.000 1.061 111 L CB -0.691 41.361 42.059 -0.010 0.000 1.437 111 L HN 0.389 nan 8.230 nan 0.000 0.460 112 E N 3.482 123.684 120.200 0.002 0.000 2.148 112 E HA 0.198 4.548 4.350 -0.001 0.000 0.308 112 E C 1.166 177.766 176.600 0.000 0.000 1.278 112 E CA 0.408 56.809 56.400 0.002 0.000 1.368 112 E CB -0.249 29.453 29.700 0.004 0.000 1.229 112 E HN 0.922 nan 8.360 nan 0.000 0.494 113 G N 2.493 111.292 108.800 -0.001 0.000 2.160 113 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.251 113 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.251 113 G C -0.054 174.844 174.900 -0.003 0.000 1.008 113 G CA 0.119 45.218 45.100 -0.002 0.000 0.724 113 G HN 0.461 nan 8.290 nan 0.000 0.514 114 E N -0.570 119.628 120.200 -0.004 0.000 2.195 114 E HA 0.593 4.943 4.350 -0.001 0.000 0.271 114 E C 0.825 177.420 176.600 -0.008 0.000 0.923 114 E CA 0.003 56.400 56.400 -0.005 0.000 0.790 114 E CB 1.477 31.175 29.700 -0.004 0.000 1.155 114 E HN 0.393 nan 8.360 nan 0.000 0.402 115 T N -2.376 112.173 114.554 -0.009 0.000 3.130 115 T HA 0.010 4.360 4.350 -0.001 0.000 0.288 115 T C 0.075 174.768 174.700 -0.012 0.000 0.936 115 T CA -0.457 61.636 62.100 -0.012 0.000 0.897 115 T CB 0.201 69.063 68.868 -0.010 0.000 1.178 115 T HN 0.227 nan 8.240 nan 0.000 0.543 116 D N 4.001 124.395 120.400 -0.010 0.000 2.352 116 D HA 0.250 4.890 4.640 -0.001 0.000 0.245 116 D C -1.148 175.146 176.300 -0.010 0.000 1.224 116 D CA -2.464 51.531 54.000 -0.009 0.000 0.879 116 D CB 1.596 42.392 40.800 -0.007 0.000 1.057 116 D HN -0.011 nan 8.370 nan 0.000 0.491 117 P HA -0.230 nan 4.420 nan 0.000 0.219 117 P C 1.246 178.540 177.300 -0.011 0.000 1.145 117 P CA 0.552 63.643 63.100 -0.015 0.000 0.813 117 P CB 0.406 32.097 31.700 -0.014 0.000 0.771 118 L N -0.552 120.666 121.223 -0.007 0.000 2.200 118 L HA 0.174 4.513 4.340 -0.001 0.000 0.200 118 L C 2.541 179.410 176.870 -0.003 0.000 1.072 118 L CA 1.432 56.270 54.840 -0.003 0.000 0.787 118 L CB -1.272 40.785 42.059 -0.002 0.000 0.957 118 L HN -0.283 nan 8.230 nan 0.000 0.459 119 R N -0.823 119.674 120.500 -0.004 0.000 2.285 119 R HA -0.066 4.274 4.340 -0.001 0.000 0.213 119 R C 2.002 178.300 176.300 -0.002 0.000 1.068 119 R CA 0.819 56.917 56.100 -0.003 0.000 1.004 119 R CB -0.136 30.162 30.300 -0.003 0.000 0.873 119 R HN 0.366 nan 8.270 nan 0.000 0.467 120 I N 0.010 120.577 120.570 -0.005 0.000 2.162 120 I HA -0.195 3.974 4.170 -0.001 0.000 0.238 120 I C 2.311 178.429 176.117 0.002 0.000 1.076 120 I CA 1.472 62.769 61.300 -0.005 0.000 1.353 120 I CB -0.353 37.637 38.000 -0.016 0.000 1.063 120 I HN 0.120 nan 8.210 nan 0.000 0.408 121 A N -0.193 122.628 122.820 0.002 0.000 2.076 121 A HA -0.238 4.082 4.320 -0.001 0.000 0.220 121 A C 2.313 179.906 177.584 0.016 0.000 1.160 121 A CA 1.742 53.786 52.037 0.012 0.000 0.653 121 A CB -0.720 18.287 19.000 0.011 0.000 0.801 121 A HN 0.417 nan 8.150 nan 0.000 0.455 122 M N -1.024 118.582 119.600 0.009 0.000 2.200 122 M HA -0.092 4.388 4.480 -0.001 0.000 0.265 122 M C 2.206 178.512 176.300 0.011 0.000 1.066 122 M CA 1.915 57.220 55.300 0.008 0.000 1.127 122 M CB -0.196 32.405 32.600 0.003 0.000 1.379 122 M HN 0.496 nan 8.290 nan 0.000 0.420 123 K N 0.858 121.265 120.400 0.012 0.000 2.097 123 K HA -0.149 4.170 4.320 -0.001 0.000 0.205 123 K C 1.585 178.201 176.600 0.026 0.000 1.050 123 K CA 1.416 57.712 56.287 0.015 0.000 0.938 123 K CB -0.015 32.492 32.500 0.012 0.000 0.718 123 K HN 0.314 nan 8.250 nan 0.000 0.442 124 E N 0.456 120.675 120.200 0.033 0.000 2.204 124 E HA -0.180 4.170 4.350 -0.001 0.000 0.195 124 E C 2.000 178.631 176.600 0.051 0.000 0.990 124 E CA 1.222 57.655 56.400 0.056 0.000 0.821 124 E CB -0.029 29.711 29.700 0.067 0.000 0.750 124 E HN 0.434 nan 8.360 nan 0.000 0.477 125 L N -0.445 120.798 121.223 0.035 0.000 2.253 125 L HA 0.167 4.507 4.340 -0.001 0.000 0.205 125 L C 2.297 179.176 176.870 0.015 0.000 1.078 125 L CA 1.108 55.964 54.840 0.026 0.000 0.805 125 L CB -0.114 41.956 42.059 0.020 0.000 0.963 125 L HN -0.046 nan 8.230 nan 0.000 0.459 126 A N 0.023 122.850 122.820 0.012 0.000 2.024 126 A HA -0.195 4.124 4.320 -0.001 0.000 0.220 126 A C 1.719 179.308 177.584 0.008 0.000 1.164 126 A CA 1.849 53.889 52.037 0.006 0.000 0.643 126 A CB -0.535 18.468 19.000 0.006 0.000 0.806 126 A HN 0.686 nan 8.150 nan 0.000 0.451 127 E N -0.151 120.059 120.200 0.016 0.000 2.499 127 E HA 0.109 4.459 4.350 -0.001 0.000 0.207 127 E C -0.376 176.235 176.600 0.019 0.000 1.034 127 E CA -0.506 55.904 56.400 0.017 0.000 1.098 127 E CB 0.284 29.998 29.700 0.025 0.000 1.148 127 E HN 0.224 nan 8.360 nan 0.000 0.447 128 K N 0.806 121.215 120.400 0.015 0.000 2.971 128 K HA -0.246 4.074 4.320 -0.001 0.000 0.247 128 K C -0.222 176.388 176.600 0.016 0.000 0.885 128 K CA 0.989 57.284 56.287 0.013 0.000 0.651 128 K CB -1.257 31.245 32.500 0.003 0.000 1.321 128 K HN 0.283 nan 8.250 nan 0.000 0.484 129 K N 0.617 121.037 120.400 0.033 0.000 3.000 129 K HA 0.311 4.630 4.320 -0.001 0.000 0.239 129 K C -0.057 176.592 176.600 0.082 0.000 1.269 129 K CA -0.104 56.204 56.287 0.035 0.000 1.220 129 K CB 0.232 32.766 32.500 0.057 0.000 1.645 129 K HN 0.145 nan 8.250 nan 0.000 0.423 130 I N 1.621 122.228 120.570 0.063 0.000 2.439 130 I HA 0.239 4.408 4.170 -0.001 0.000 0.285 130 I C -2.302 173.849 176.117 0.058 0.000 1.021 130 I CA -2.313 59.043 61.300 0.093 0.000 1.091 130 I CB 1.931 39.981 38.000 0.082 0.000 1.242 130 I HN 0.000 nan 8.210 nan 0.000 0.439 131 P HA 0.352 nan 4.420 nan 0.000 0.214 131 P C -0.831 176.499 177.300 0.051 0.000 1.826 131 P CA 0.086 63.202 63.100 0.026 0.000 0.977 131 P CB -0.094 31.599 31.700 -0.013 0.000 1.930 132 L N 0.067 121.325 121.223 0.058 0.000 2.342 132 L HA 0.580 4.919 4.340 -0.001 0.000 0.271 132 L C -0.118 176.795 176.870 0.073 0.000 1.008 132 L CA -1.258 53.621 54.840 0.065 0.000 0.818 132 L CB 2.719 44.819 42.059 0.068 0.000 1.296 132 L HN -0.181 nan 8.230 nan 0.000 0.427 133 V N 4.506 124.467 119.914 0.078 0.000 2.334 133 V HA 0.349 4.468 4.120 -0.001 0.000 0.281 133 V C 0.040 176.208 176.094 0.123 0.000 1.016 133 V CA -0.524 61.836 62.300 0.101 0.000 0.832 133 V CB 1.458 33.331 31.823 0.083 0.000 0.999 133 V HN 0.403 nan 8.190 nan 0.000 0.439 134 I N 7.041 127.706 120.570 0.158 0.000 2.494 134 I HA 0.242 4.412 4.170 -0.001 0.000 0.289 134 I C 0.707 176.955 176.117 0.219 0.000 1.106 134 I CA 0.436 61.836 61.300 0.168 0.000 1.369 134 I CB 0.587 38.676 38.000 0.149 0.000 1.410 134 I HN 0.614 nan 8.210 nan 0.000 0.523 135 R N 7.245 127.858 120.500 0.188 0.000 2.235 135 R HA 0.339 4.679 4.340 -0.001 0.000 0.338 135 R C -0.166 176.273 176.300 0.232 0.000 1.087 135 R CA -0.559 55.657 56.100 0.193 0.000 0.948 135 R CB 0.525 30.887 30.300 0.104 0.000 1.099 135 R HN 0.515 nan 8.270 nan 0.000 0.483 136 R N 2.563 123.210 120.500 0.245 0.000 2.577 136 R HA 0.238 4.577 4.340 -0.001 0.000 0.269 136 R C -1.033 175.379 176.300 0.187 0.000 1.084 136 R CA -0.030 56.220 56.100 0.249 0.000 1.163 136 R CB 0.756 31.190 30.300 0.223 0.000 1.100 136 R HN 0.469 nan 8.270 nan 0.000 0.547 137 Y N 0.606 120.998 120.300 0.153 0.000 2.346 137 Y HA 0.332 4.881 4.550 -0.000 0.000 0.332 137 Y C -0.602 175.365 175.900 0.112 0.000 0.985 137 Y CA -0.614 57.579 58.100 0.154 0.000 1.112 137 Y CB 1.353 39.873 38.460 0.101 0.000 1.170 137 Y HN 0.253 nan 8.280 nan 0.000 0.447 138 L N 5.983 127.337 121.223 0.219 0.000 2.334 138 L HA 0.387 4.727 4.340 -0.001 0.000 0.277 138 L C -1.523 175.439 176.870 0.153 0.000 1.075 138 L CA -1.768 53.160 54.840 0.148 0.000 0.804 138 L CB 1.216 43.330 42.059 0.092 0.000 1.174 138 L HN 0.447 nan 8.230 nan 0.000 0.438 139 P HA -0.229 nan 4.420 nan 0.000 0.218 139 P C 0.729 178.082 177.300 0.088 0.000 1.152 139 P CA 1.277 64.430 63.100 0.088 0.000 0.857 139 P CB -0.020 31.715 31.700 0.057 0.000 0.787 140 D N -1.885 118.564 120.400 0.081 0.000 2.392 140 D HA -0.037 4.603 4.640 -0.001 0.000 0.228 140 D C 1.517 177.874 176.300 0.096 0.000 1.003 140 D CA 1.146 55.188 54.000 0.071 0.000 0.917 140 D CB -0.933 39.897 40.800 0.049 0.000 0.890 140 D HN 0.311 nan 8.370 nan 0.000 0.532 141 G N 0.063 108.950 108.800 0.146 0.000 2.284 141 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.230 141 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.230 141 G C 0.501 175.559 174.900 0.263 0.000 1.021 141 G CA 0.444 45.667 45.100 0.204 0.000 0.619 141 G HN 0.884 nan 8.290 nan 0.000 0.510 142 S N 0.516 116.316 115.700 0.168 0.000 2.589 142 S HA 0.698 5.168 4.470 -0.001 0.000 0.265 142 S C -0.032 174.630 174.600 0.104 0.000 1.342 142 S CA 0.607 58.867 58.200 0.100 0.000 1.005 142 S CB 1.005 64.187 63.200 -0.031 0.000 0.909 142 S HN 1.844 nan 8.310 nan 0.000 0.555 143 F N -2.198 117.644 119.950 -0.180 0.000 2.686 143 F HA 0.776 5.303 4.527 -0.000 0.000 0.311 143 F C -1.084 174.611 175.800 -0.175 0.000 1.128 143 F CA -1.087 56.717 58.000 -0.327 0.000 0.946 143 F CB 1.316 39.843 39.000 -0.789 0.000 1.336 143 F HN 0.573 nan 8.300 nan 0.000 0.457 144 E N 1.139 121.363 120.200 0.040 0.000 2.256 144 E HA 0.284 4.634 4.350 -0.001 0.000 0.268 144 E C -1.759 174.952 176.600 0.186 0.000 0.877 144 E CA -1.011 55.405 56.400 0.027 0.000 0.757 144 E CB 2.327 32.126 29.700 0.164 0.000 1.183 144 E HN 0.534 nan 8.360 nan 0.000 0.418 145 D N 1.547 121.972 120.400 0.041 0.000 2.255 145 D HA 0.364 5.004 4.640 -0.001 0.000 0.249 145 D C -1.115 175.145 176.300 -0.066 0.000 1.078 145 D CA 0.256 54.305 54.000 0.081 0.000 0.896 145 D CB 0.601 41.426 40.800 0.042 0.000 1.194 145 D HN 0.200 nan 8.370 nan 0.000 0.429 146 W N 0.792 122.115 121.300 0.039 0.000 3.259 146 W HA 0.273 4.933 4.660 -0.001 0.000 0.331 146 W C -0.250 176.283 176.519 0.023 0.000 1.144 146 W CA -0.850 56.510 57.345 0.025 0.000 1.227 146 W CB 0.940 30.416 29.460 0.027 0.000 1.371 146 W HN 0.236 nan 8.180 nan 0.000 0.491 147 S N -0.090 115.739 115.700 0.215 0.000 2.592 147 S HA 0.250 4.719 4.470 -0.001 0.000 0.271 147 S C 0.448 175.134 174.600 0.144 0.000 1.326 147 S CA -0.752 57.530 58.200 0.137 0.000 1.024 147 S CB 1.257 64.500 63.200 0.072 0.000 0.921 147 S HN 0.414 nan 8.310 nan 0.000 0.527 148 V N 1.275 121.246 119.914 0.094 0.000 3.541 148 V HA -0.035 4.085 4.120 -0.001 0.000 0.272 148 V C 2.001 178.124 176.094 0.049 0.000 1.215 148 V CA 1.060 63.400 62.300 0.067 0.000 1.176 148 V CB -1.701 30.154 31.823 0.052 0.000 0.854 148 V HN 0.826 nan 8.190 nan 0.000 0.496 149 E N 0.859 121.093 120.200 0.058 0.000 2.035 149 E HA -0.116 4.234 4.350 -0.001 0.000 0.191 149 E C 2.137 178.770 176.600 0.056 0.000 0.966 149 E CA 0.952 57.376 56.400 0.041 0.000 0.823 149 E CB -0.025 29.691 29.700 0.026 0.000 0.791 149 E HN 0.685 nan 8.360 nan 0.000 0.459 150 E N 0.911 121.173 120.200 0.104 0.000 2.171 150 E HA -0.143 4.206 4.350 -0.001 0.000 0.197 150 E C 0.500 177.181 176.600 0.135 0.000 0.997 150 E CA 0.413 56.906 56.400 0.155 0.000 0.810 150 E CB -0.158 29.709 29.700 0.278 0.000 0.738 150 E HN 0.111 nan 8.360 nan 0.000 0.467 151 L N 1.745 123.030 121.223 0.104 0.000 2.410 151 L HA 0.122 4.462 4.340 -0.001 0.000 0.273 151 L C -0.006 176.799 176.870 -0.109 0.000 1.144 151 L CA -0.065 54.763 54.840 -0.019 0.000 0.863 151 L CB 0.542 42.591 42.059 -0.016 0.000 1.140 151 L HN 0.015 nan 8.230 nan 0.000 0.463 152 I N 3.975 124.391 120.570 -0.255 0.000 2.342 152 I HA 0.175 4.345 4.170 -0.001 0.000 0.291 152 I C -0.307 175.616 176.117 -0.323 0.000 1.010 152 I CA -0.465 60.619 61.300 -0.361 0.000 1.308 152 I CB 1.502 39.084 38.000 -0.696 0.000 1.400 152 I HN 0.184 nan 8.210 nan 0.000 0.488 153 V N 6.179 125.985 119.914 -0.181 0.000 2.304 153 V HA 0.108 4.228 4.120 -0.001 0.000 0.269 153 V C 0.355 176.414 176.094 -0.057 0.000 1.036 153 V CA -0.180 62.064 62.300 -0.094 0.000 0.840 153 V CB 0.956 32.748 31.823 -0.052 0.000 1.036 153 V HN 0.756 nan 8.190 nan 0.000 0.466 154 D N 3.930 124.332 120.400 0.004 0.000 2.394 154 D HA 0.114 4.754 4.640 -0.001 0.000 0.237 154 D C 1.173 177.504 176.300 0.052 0.000 1.028 154 D CA 0.407 54.453 54.000 0.076 0.000 0.937 154 D CB 0.014 40.971 40.800 0.262 0.000 1.072 154 D HN 0.389 nan 8.370 nan 0.000 0.457 155 L N 0.000 121.256 121.223 0.055 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 155 L CA 0.000 54.852 54.840 0.020 0.000 0.813 155 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502