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 2e2j_1_F DATA FIRST_RESID 69 DATA SEQUENCE LKEKAIPKDQ RATTPYMTKY ERARILGTRA LQISMNAPVF VDLEGETDPL DATA SEQUENCE RIAMKELAEK KIPLVIRRYL PDGSFEDWSV EELIVD 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 69 L HA 0.000 nan 4.340 nan 0.000 0.249 69 L C 0.000 176.919 176.870 0.081 0.000 1.165 69 L CA 0.000 54.878 54.840 0.063 0.000 0.813 69 L CB 0.000 42.084 42.059 0.042 0.000 0.961 70 K N 2.417 122.877 120.400 0.100 0.000 2.401 70 K HA 0.194 4.514 4.320 -0.000 0.000 0.278 70 K C -0.400 176.251 176.600 0.086 0.000 1.018 70 K CA -0.203 56.160 56.287 0.126 0.000 0.981 70 K CB 1.024 33.600 32.500 0.127 0.000 0.933 70 K HN 0.564 nan 8.250 nan 0.000 0.477 71 E N 3.712 123.963 120.200 0.085 0.000 2.014 71 E HA 0.090 4.440 4.350 -0.000 0.000 0.275 71 E C 0.432 177.073 176.600 0.068 0.000 0.997 71 E CA -0.468 56.005 56.400 0.120 0.000 0.804 71 E CB 0.956 30.726 29.700 0.117 0.000 1.090 71 E HN 0.429 nan 8.360 nan 0.000 0.401 72 K N 2.928 123.370 120.400 0.070 0.000 1.992 72 K HA 0.344 4.664 4.320 -0.000 0.000 0.210 72 K C 0.808 177.320 176.600 -0.147 0.000 1.036 72 K CA 0.321 56.596 56.287 -0.020 0.000 0.946 72 K CB -0.463 32.035 32.500 -0.004 0.000 0.742 72 K HN 0.533 nan 8.250 nan 0.000 0.442 73 A N 0.503 123.095 122.820 -0.380 0.000 6.076 73 A HA -0.062 4.258 4.320 -0.000 0.000 0.244 73 A C -0.414 176.810 177.584 -0.600 0.000 2.254 73 A CA 0.630 52.120 52.037 -0.912 0.000 0.704 73 A CB -1.427 17.261 19.000 -0.520 0.000 0.977 73 A HN 0.426 nan 8.150 nan 0.000 0.353 74 I N 0.455 120.726 120.570 -0.498 0.000 2.692 74 I HA 0.446 4.616 4.170 -0.000 0.000 0.293 74 I C -2.186 173.801 176.117 -0.217 0.000 1.200 74 I CA -1.154 59.976 61.300 -0.285 0.000 1.036 74 I CB 1.553 39.407 38.000 -0.242 0.000 1.258 74 I HN 0.796 nan 8.210 nan 0.000 0.421 75 P HA 0.147 nan 4.420 nan 0.000 0.270 75 P C 0.574 177.784 177.300 -0.150 0.000 1.223 75 P CA -0.345 62.677 63.100 -0.130 0.000 0.785 75 P CB 1.421 33.062 31.700 -0.097 0.000 0.923 76 K N 0.352 120.665 120.400 -0.144 0.000 2.074 76 K HA -0.150 4.169 4.320 -0.000 0.000 0.209 76 K C 0.803 177.289 176.600 -0.189 0.000 1.048 76 K CA 1.561 57.740 56.287 -0.181 0.000 0.926 76 K CB -0.079 32.334 32.500 -0.145 0.000 0.713 76 K HN 0.640 nan 8.250 nan 0.000 0.444 77 D N -0.864 119.458 120.400 -0.129 0.000 2.506 77 D HA 0.008 4.648 4.640 -0.000 0.000 0.272 77 D C -0.329 175.921 176.300 -0.083 0.000 1.214 77 D CA -0.384 53.556 54.000 -0.099 0.000 1.067 77 D CB 0.362 41.122 40.800 -0.067 0.000 1.117 77 D HN 0.135 nan 8.370 nan 0.000 0.578 78 Q N -1.405 118.366 119.800 -0.049 0.000 2.478 78 Q HA -0.193 4.146 4.340 -0.000 0.000 0.286 78 Q C -0.713 175.275 176.000 -0.020 0.000 1.299 78 Q CA 0.676 56.462 55.803 -0.029 0.000 0.826 78 Q CB -1.064 27.652 28.738 -0.036 0.000 1.199 78 Q HN 0.368 nan 8.270 nan 0.000 0.451 79 R N -0.665 119.831 120.500 -0.007 0.000 2.368 79 R HA 0.572 4.912 4.340 -0.000 0.000 0.302 79 R C 0.681 177.061 176.300 0.133 0.000 1.002 79 R CA 0.534 56.669 56.100 0.058 0.000 0.929 79 R CB 1.004 31.316 30.300 0.019 0.000 1.073 79 R HN 0.245 nan 8.270 nan 0.000 0.464 80 A N 1.669 124.584 122.820 0.158 0.000 2.419 80 A HA 0.131 4.451 4.320 -0.000 0.000 0.233 80 A C 0.264 177.938 177.584 0.150 0.000 1.217 80 A CA -0.001 52.114 52.037 0.129 0.000 0.944 80 A CB 0.548 19.597 19.000 0.081 0.000 1.025 80 A HN 0.619 nan 8.150 nan 0.000 0.524 81 T N 2.041 116.734 114.554 0.232 0.000 2.856 81 T HA 0.353 4.703 4.350 -0.000 0.000 0.292 81 T C 0.232 174.937 174.700 0.009 0.000 0.980 81 T CA -0.128 62.053 62.100 0.134 0.000 1.091 81 T CB 0.773 69.746 68.868 0.176 0.000 0.936 81 T HN 0.289 nan 8.240 nan 0.000 0.503 82 T N 5.871 120.386 114.554 -0.065 0.000 2.596 82 T HA -0.008 4.342 4.350 -0.000 0.000 0.252 82 T C -1.071 173.459 174.700 -0.283 0.000 1.033 82 T CA -0.776 61.267 62.100 -0.094 0.000 1.215 82 T CB -0.039 68.782 68.868 -0.079 0.000 1.011 82 T HN 0.482 nan 8.240 nan 0.000 0.498 83 P HA -0.078 nan 4.420 nan 0.000 0.223 83 P C 0.367 177.498 177.300 -0.281 0.000 1.151 83 P CA 0.656 63.517 63.100 -0.398 0.000 0.787 83 P CB 0.082 31.827 31.700 0.075 0.000 0.788 84 Y N -0.099 120.059 120.300 -0.236 0.000 2.511 84 Y HA 0.090 4.639 4.550 -0.000 0.000 0.347 84 Y C 1.622 177.400 175.900 -0.203 0.000 1.257 84 Y CA 0.038 58.040 58.100 -0.163 0.000 1.469 84 Y CB -0.162 38.236 38.460 -0.102 0.000 1.353 84 Y HN -0.143 nan 8.280 nan 0.000 0.617 85 M N 2.437 122.023 119.600 -0.022 0.000 2.144 85 M HA 0.196 4.676 4.480 -0.000 0.000 0.356 85 M C -0.093 176.206 176.300 -0.002 0.000 1.217 85 M CA -0.540 54.730 55.300 -0.050 0.000 1.087 85 M CB 0.578 33.151 32.600 -0.044 0.000 1.609 85 M HN 0.844 nan 8.290 nan 0.000 0.467 86 T N 1.394 115.947 114.554 -0.002 0.000 2.918 86 T HA 0.213 4.563 4.350 -0.000 0.000 0.302 86 T C 1.049 175.754 174.700 0.008 0.000 1.045 86 T CA -0.524 61.599 62.100 0.039 0.000 1.114 86 T CB 0.885 69.824 68.868 0.119 0.000 0.965 86 T HN 0.868 nan 8.240 nan 0.000 0.540 87 K N 1.504 121.856 120.400 -0.081 0.000 2.020 87 K HA -0.271 4.049 4.320 -0.000 0.000 0.212 87 K C 1.639 178.123 176.600 -0.193 0.000 1.050 87 K CA 1.933 58.097 56.287 -0.205 0.000 0.929 87 K CB -1.080 31.210 32.500 -0.349 0.000 0.714 87 K HN 0.738 nan 8.250 nan 0.000 0.443 88 Y N 1.842 122.142 120.300 0.000 0.000 2.241 88 Y HA -0.180 4.370 4.550 -0.001 0.000 0.286 88 Y C 2.352 178.255 175.900 0.005 0.000 1.166 88 Y CA 1.606 59.709 58.100 0.004 0.000 1.203 88 Y CB -0.386 38.077 38.460 0.006 0.000 0.977 88 Y HN 0.269 nan 8.280 nan 0.000 0.529 89 E N 0.152 120.436 120.200 0.140 0.000 2.047 89 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 89 E C 2.313 178.945 176.600 0.054 0.000 0.987 89 E CA 1.477 57.927 56.400 0.083 0.000 0.799 89 E CB -0.083 29.642 29.700 0.042 0.000 0.752 89 E HN 0.596 nan 8.360 nan 0.000 0.449 90 R N 0.424 120.941 120.500 0.028 0.000 2.100 90 R HA 0.154 4.494 4.340 -0.000 0.000 0.220 90 R C 2.283 178.592 176.300 0.016 0.000 1.091 90 R CA 1.026 57.136 56.100 0.016 0.000 0.986 90 R CB -0.392 29.907 30.300 -0.001 0.000 0.888 90 R HN 0.027 nan 8.270 nan 0.000 0.444 91 A N 2.089 124.914 122.820 0.007 0.000 1.948 91 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 91 A C 2.311 179.913 177.584 0.031 0.000 1.177 91 A CA 1.869 53.912 52.037 0.009 0.000 0.636 91 A CB -0.611 18.387 19.000 -0.003 0.000 0.815 91 A HN 0.535 nan 8.150 nan 0.000 0.449 92 R N -0.690 119.839 120.500 0.049 0.000 2.161 92 R HA 0.028 4.367 4.340 -0.000 0.000 0.213 92 R C 1.679 178.004 176.300 0.042 0.000 1.055 92 R CA 0.994 57.124 56.100 0.051 0.000 0.996 92 R CB -0.245 30.094 30.300 0.066 0.000 0.901 92 R HN 0.396 nan 8.270 nan 0.000 0.456 93 I N 1.515 122.109 120.570 0.040 0.000 2.090 93 I HA -0.274 3.896 4.170 -0.000 0.000 0.236 93 I C 2.331 178.467 176.117 0.032 0.000 1.064 93 I CA 1.365 62.688 61.300 0.038 0.000 1.324 93 I CB -1.150 36.872 38.000 0.037 0.000 1.044 93 I HN 0.247 nan 8.210 nan 0.000 0.399 94 L N 0.816 122.054 121.223 0.025 0.000 1.997 94 L HA -0.217 4.123 4.340 -0.000 0.000 0.216 94 L C 2.745 179.625 176.870 0.018 0.000 1.074 94 L CA 1.970 56.822 54.840 0.019 0.000 0.763 94 L CB -1.521 40.545 42.059 0.012 0.000 0.890 94 L HN 0.346 nan 8.230 nan 0.000 0.434 95 G N -0.914 107.898 108.800 0.019 0.000 2.545 95 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.217 95 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.217 95 G C 1.528 176.440 174.900 0.019 0.000 1.218 95 G CA 1.536 46.647 45.100 0.019 0.000 0.787 95 G HN 0.320 nan 8.290 nan 0.000 0.571 96 T N 0.268 114.837 114.554 0.025 0.000 2.649 96 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 96 T C 2.484 177.198 174.700 0.023 0.000 1.036 96 T CA 1.556 63.671 62.100 0.026 0.000 1.157 96 T CB -0.164 68.724 68.868 0.034 0.000 0.861 96 T HN 0.067 nan 8.240 nan 0.000 0.445 97 R N 0.893 121.408 120.500 0.025 0.000 2.062 97 R HA 0.182 4.521 4.340 -0.000 0.000 0.229 97 R C 2.656 178.959 176.300 0.006 0.000 1.128 97 R CA 1.501 57.613 56.100 0.020 0.000 0.960 97 R CB -1.164 29.153 30.300 0.029 0.000 0.855 97 R HN 0.422 nan 8.270 nan 0.000 0.432 98 A N 1.822 124.647 122.820 0.007 0.000 2.084 98 A HA -0.149 4.171 4.320 -0.000 0.000 0.221 98 A C 2.109 179.692 177.584 -0.002 0.000 1.161 98 A CA 1.092 53.129 52.037 0.000 0.000 0.653 98 A CB -0.542 18.460 19.000 0.003 0.000 0.802 98 A HN 0.291 nan 8.150 nan 0.000 0.457 99 L N 0.433 121.657 121.223 0.002 0.000 2.023 99 L HA -0.192 4.148 4.340 -0.000 0.000 0.205 99 L C 2.614 179.480 176.870 -0.006 0.000 1.073 99 L CA 2.790 57.630 54.840 -0.000 0.000 0.745 99 L CB -1.327 40.735 42.059 0.005 0.000 0.900 99 L HN 0.768 nan 8.230 nan 0.000 0.435 100 Q N -0.979 118.817 119.800 -0.007 0.000 2.369 100 Q HA -0.112 4.227 4.340 -0.000 0.000 0.206 100 Q C 2.053 178.033 176.000 -0.034 0.000 0.963 100 Q CA 1.267 57.060 55.803 -0.016 0.000 0.894 100 Q CB -0.283 28.449 28.738 -0.011 0.000 0.965 100 Q HN 0.513 nan 8.270 nan 0.000 0.475 101 I N 1.942 122.491 120.570 -0.034 0.000 2.233 101 I HA -0.219 3.951 4.170 -0.000 0.000 0.243 101 I C 2.382 178.477 176.117 -0.036 0.000 1.093 101 I CA 1.329 62.601 61.300 -0.047 0.000 1.380 101 I CB -0.278 37.698 38.000 -0.040 0.000 1.067 101 I HN 0.319 nan 8.210 nan 0.000 0.413 102 S N 0.270 115.956 115.700 -0.024 0.000 2.500 102 S HA -0.093 4.377 4.470 -0.000 0.000 0.239 102 S C 1.538 176.126 174.600 -0.019 0.000 0.989 102 S CA 0.801 58.990 58.200 -0.019 0.000 0.951 102 S CB -0.435 62.758 63.200 -0.012 0.000 0.759 102 S HN 0.395 nan 8.310 nan 0.000 0.523 103 M N 2.880 122.467 119.600 -0.021 0.000 2.853 103 M HA 0.224 4.704 4.480 -0.000 0.000 0.274 103 M C -0.372 175.913 176.300 -0.026 0.000 1.289 103 M CA -0.264 55.024 55.300 -0.020 0.000 1.031 103 M CB -0.253 32.338 32.600 -0.015 0.000 1.352 103 M HN 0.373 nan 8.290 nan 0.000 0.485 104 N N -0.003 118.678 118.700 -0.031 0.000 2.678 104 N HA -0.186 4.554 4.740 -0.000 0.000 0.268 104 N C -0.671 174.809 175.510 -0.049 0.000 1.010 104 N CA 0.631 53.658 53.050 -0.039 0.000 0.784 104 N CB -1.300 37.169 38.487 -0.030 0.000 0.905 104 N HN 0.417 nan 8.380 nan 0.000 0.552 105 A N 0.331 123.111 122.820 -0.067 0.000 2.306 105 A HA 0.760 5.080 4.320 -0.000 0.000 0.330 105 A C -1.965 175.530 177.584 -0.148 0.000 1.146 105 A CA -1.524 50.459 52.037 -0.090 0.000 0.827 105 A CB 0.629 19.580 19.000 -0.083 0.000 1.178 105 A HN 0.232 nan 8.150 nan 0.000 0.490 106 P HA 0.261 nan 4.420 nan 0.000 0.265 106 P C -0.848 176.148 177.300 -0.506 0.000 1.187 106 P CA 0.075 63.003 63.100 -0.287 0.000 0.766 106 P CB 0.467 32.006 31.700 -0.268 0.000 0.820 107 V N 3.617 123.285 119.914 -0.411 0.000 2.513 107 V HA 0.284 4.404 4.120 -0.000 0.000 0.299 107 V C 0.456 176.357 176.094 -0.321 0.000 1.035 107 V CA -0.145 61.932 62.300 -0.372 0.000 0.889 107 V CB 1.246 32.976 31.823 -0.154 0.000 0.988 107 V HN 0.503 nan 8.190 nan 0.000 0.440 108 F N 2.610 122.562 119.950 0.003 0.000 2.639 108 F HA 0.424 4.951 4.527 0.000 0.000 0.300 108 F C 0.313 176.114 175.800 0.003 0.000 1.109 108 F CA -0.042 57.960 58.000 0.003 0.000 1.335 108 F CB 0.893 39.895 39.000 0.004 0.000 1.014 108 F HN 0.257 nan 8.300 nan 0.000 0.537 109 V N -0.589 119.403 119.914 0.131 0.000 3.130 109 V HA 0.200 4.320 4.120 -0.000 0.000 0.310 109 V C -0.765 175.357 176.094 0.047 0.000 1.158 109 V CA -1.062 61.289 62.300 0.084 0.000 1.029 109 V CB 2.559 34.423 31.823 0.068 0.000 1.057 109 V HN -0.172 nan 8.190 nan 0.000 0.436 110 D N 2.680 123.102 120.400 0.038 0.000 2.344 110 D HA 0.247 4.887 4.640 -0.000 0.000 0.253 110 D C -0.395 175.914 176.300 0.015 0.000 1.255 110 D CA -0.050 53.964 54.000 0.024 0.000 0.894 110 D CB 1.032 41.845 40.800 0.022 0.000 1.067 110 D HN 0.215 nan 8.370 nan 0.000 0.492 111 L N 3.107 124.335 121.223 0.008 0.000 2.617 111 L HA 0.033 4.373 4.340 -0.000 0.000 0.282 111 L C 1.809 178.681 176.870 0.003 0.000 1.174 111 L CA 0.271 55.113 54.840 0.003 0.000 1.016 111 L CB -0.209 41.848 42.059 -0.003 0.000 1.337 111 L HN 0.354 nan 8.230 nan 0.000 0.460 112 E N 2.555 122.758 120.200 0.005 0.000 2.515 112 E HA -0.040 4.310 4.350 -0.000 0.000 0.201 112 E C 0.975 177.576 176.600 0.002 0.000 1.071 112 E CA 0.579 56.982 56.400 0.004 0.000 0.880 112 E CB 0.133 29.836 29.700 0.005 0.000 0.828 112 E HN 0.925 nan 8.360 nan 0.000 0.540 113 G N 1.094 109.895 108.800 0.001 0.000 2.325 113 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.214 113 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.214 113 G C -0.620 174.280 174.900 -0.001 0.000 1.087 113 G CA -0.570 44.530 45.100 -0.000 0.000 0.811 113 G HN 0.153 nan 8.290 nan 0.000 0.486 114 E N -0.293 119.906 120.200 -0.002 0.000 2.277 114 E HA 0.687 5.037 4.350 -0.000 0.000 0.266 114 E C 0.719 177.316 176.600 -0.005 0.000 0.901 114 E CA -0.372 56.026 56.400 -0.003 0.000 0.782 114 E CB 1.763 31.462 29.700 -0.002 0.000 1.228 114 E HN 0.308 nan 8.360 nan 0.000 0.424 115 T N -2.735 111.816 114.554 -0.006 0.000 3.058 115 T HA 0.079 4.429 4.350 -0.000 0.000 0.278 115 T C -0.121 174.574 174.700 -0.008 0.000 0.974 115 T CA -0.443 61.652 62.100 -0.008 0.000 0.893 115 T CB 0.072 68.936 68.868 -0.007 0.000 1.138 115 T HN 0.257 nan 8.240 nan 0.000 0.529 116 D N 3.569 123.965 120.400 -0.007 0.000 2.316 116 D HA 0.298 4.938 4.640 -0.000 0.000 0.245 116 D C -1.169 175.126 176.300 -0.007 0.000 1.171 116 D CA -2.431 51.565 54.000 -0.006 0.000 0.856 116 D CB 1.779 42.577 40.800 -0.004 0.000 1.090 116 D HN -0.012 nan 8.370 nan 0.000 0.476 117 P HA -0.127 nan 4.420 nan 0.000 0.228 117 P C 1.039 178.335 177.300 -0.008 0.000 1.151 117 P CA 0.474 63.567 63.100 -0.012 0.000 0.770 117 P CB 0.279 31.971 31.700 -0.013 0.000 0.786 118 L N -1.955 119.266 121.223 -0.004 0.000 2.515 118 L HA 0.367 4.707 4.340 -0.000 0.000 0.223 118 L C 2.300 179.170 176.870 0.000 0.000 1.079 118 L CA 1.090 55.929 54.840 -0.001 0.000 0.857 118 L CB -0.535 41.524 42.059 -0.000 0.000 1.050 118 L HN -0.364 nan 8.230 nan 0.000 0.476 119 R N -0.301 120.198 120.500 -0.001 0.000 2.119 119 R HA 0.116 4.456 4.340 -0.000 0.000 0.222 119 R C 1.962 178.263 176.300 0.001 0.000 1.088 119 R CA 1.285 57.385 56.100 0.000 0.000 0.984 119 R CB -0.545 29.755 30.300 -0.001 0.000 0.884 119 R HN 0.352 nan 8.270 nan 0.000 0.447 120 I N 0.123 120.692 120.570 -0.001 0.000 2.226 120 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 120 I C 1.977 178.097 176.117 0.006 0.000 1.100 120 I CA 1.623 62.922 61.300 -0.001 0.000 1.374 120 I CB -0.436 37.558 38.000 -0.010 0.000 1.057 120 I HN 0.161 nan 8.210 nan 0.000 0.413 121 A N -0.747 122.077 122.820 0.006 0.000 2.066 121 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 121 A C 2.312 179.906 177.584 0.017 0.000 1.157 121 A CA 1.074 53.120 52.037 0.015 0.000 0.670 121 A CB -0.519 18.488 19.000 0.013 0.000 0.804 121 A HN 0.359 nan 8.150 nan 0.000 0.453 122 M N -1.005 118.601 119.600 0.011 0.000 2.200 122 M HA -0.083 4.397 4.480 -0.000 0.000 0.265 122 M C 2.207 178.514 176.300 0.012 0.000 1.066 122 M CA 1.778 57.084 55.300 0.009 0.000 1.127 122 M CB -0.202 32.401 32.600 0.004 0.000 1.379 122 M HN 0.461 nan 8.290 nan 0.000 0.420 123 K N 0.881 121.289 120.400 0.013 0.000 2.103 123 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 123 K C 1.548 178.164 176.600 0.026 0.000 1.052 123 K CA 1.262 57.559 56.287 0.017 0.000 0.945 123 K CB 0.091 32.599 32.500 0.015 0.000 0.722 123 K HN 0.290 nan 8.250 nan 0.000 0.443 124 E N 0.352 120.573 120.200 0.035 0.000 2.268 124 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 124 E C 1.853 178.481 176.600 0.046 0.000 0.995 124 E CA 0.748 57.181 56.400 0.055 0.000 0.836 124 E CB 0.014 29.757 29.700 0.072 0.000 0.763 124 E HN 0.267 nan 8.360 nan 0.000 0.491 125 L N 0.606 121.848 121.223 0.032 0.000 2.049 125 L HA -0.013 4.327 4.340 -0.000 0.000 0.203 125 L C 2.278 179.157 176.870 0.015 0.000 1.074 125 L CA 1.600 56.454 54.840 0.023 0.000 0.749 125 L CB -0.436 41.633 42.059 0.016 0.000 0.907 125 L HN -0.000 nan 8.230 nan 0.000 0.439 126 A N -0.448 122.379 122.820 0.012 0.000 1.884 126 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 126 A C 1.026 178.615 177.584 0.008 0.000 1.197 126 A CA 1.708 53.749 52.037 0.007 0.000 0.637 126 A CB -0.916 18.089 19.000 0.008 0.000 0.827 126 A HN 0.610 nan 8.150 nan 0.000 0.450 127 E N 0.659 120.868 120.200 0.014 0.000 2.081 127 E HA 0.232 4.582 4.350 -0.000 0.000 0.281 127 E C -0.650 175.961 176.600 0.017 0.000 0.986 127 E CA -0.595 55.813 56.400 0.014 0.000 0.796 127 E CB 0.865 30.577 29.700 0.019 0.000 1.085 127 E HN 0.101 nan 8.360 nan 0.000 0.398 128 K N 3.596 124.001 120.400 0.009 0.000 1.981 128 K HA -0.022 4.298 4.320 -0.000 0.000 0.220 128 K C -0.316 176.289 176.600 0.009 0.000 1.176 128 K CA 0.491 56.784 56.287 0.009 0.000 1.181 128 K CB -0.264 32.237 32.500 0.002 0.000 1.218 128 K HN 0.399 nan 8.250 nan 0.000 0.260 129 K N 2.219 122.635 120.400 0.027 0.000 3.146 129 K HA 0.317 4.637 4.320 -0.000 0.000 0.168 129 K C -0.617 176.033 176.600 0.082 0.000 1.075 129 K CA -0.177 56.127 56.287 0.028 0.000 0.843 129 K CB 0.544 33.069 32.500 0.041 0.000 1.002 129 K HN 0.219 nan 8.250 nan 0.000 0.597 130 I N 1.827 122.436 120.570 0.065 0.000 2.448 130 I HA 0.243 4.413 4.170 -0.000 0.000 0.281 130 I C -2.319 173.838 176.117 0.067 0.000 1.027 130 I CA -2.183 59.176 61.300 0.098 0.000 1.111 130 I CB 1.802 39.850 38.000 0.081 0.000 1.236 130 I HN -0.000 nan 8.210 nan 0.000 0.452 131 P HA 0.304 nan 4.420 nan 0.000 0.226 131 P C -0.805 176.529 177.300 0.057 0.000 1.783 131 P CA 0.249 63.371 63.100 0.036 0.000 0.980 131 P CB -0.143 31.562 31.700 0.010 0.000 1.967 132 L N -0.220 121.036 121.223 0.056 0.000 2.283 132 L HA 0.734 5.074 4.340 -0.000 0.000 0.259 132 L C -0.386 176.519 176.870 0.058 0.000 1.027 132 L CA -1.364 53.510 54.840 0.057 0.000 0.828 132 L CB 2.364 44.459 42.059 0.061 0.000 1.380 132 L HN -0.236 nan 8.230 nan 0.000 0.425 133 V N 2.449 122.400 119.914 0.062 0.000 2.569 133 V HA 0.439 4.559 4.120 -0.000 0.000 0.301 133 V C -0.553 175.595 176.094 0.089 0.000 1.044 133 V CA -0.457 61.890 62.300 0.078 0.000 0.874 133 V CB 1.797 33.656 31.823 0.060 0.000 1.002 133 V HN 0.421 nan 8.190 nan 0.000 0.424 134 I N 6.645 127.291 120.570 0.127 0.000 2.452 134 I HA 0.322 4.491 4.170 -0.000 0.000 0.287 134 I C 0.513 176.715 176.117 0.141 0.000 1.079 134 I CA 0.286 61.660 61.300 0.123 0.000 1.387 134 I CB 0.905 38.981 38.000 0.125 0.000 1.404 134 I HN 0.685 nan 8.210 nan 0.000 0.522 135 R N 7.424 127.965 120.500 0.068 0.000 2.246 135 R HA 0.438 4.777 4.340 -0.000 0.000 0.332 135 R C -0.681 175.571 176.300 -0.081 0.000 0.974 135 R CA -0.647 55.450 56.100 -0.004 0.000 0.837 135 R CB 0.825 31.051 30.300 -0.123 0.000 1.145 135 R HN 0.554 nan 8.270 nan 0.000 0.467 136 R N 3.219 123.720 120.500 0.001 0.000 2.404 136 R HA 0.250 4.589 4.340 -0.000 0.000 0.291 136 R C -1.035 175.214 176.300 -0.084 0.000 1.025 136 R CA -0.380 55.729 56.100 0.016 0.000 0.991 136 R CB 1.143 31.512 30.300 0.115 0.000 1.053 136 R HN 0.500 nan 8.270 nan 0.000 0.479 137 Y N 1.800 122.181 120.300 0.135 0.000 2.377 137 Y HA 0.362 4.911 4.550 -0.000 0.000 0.339 137 Y C -0.077 175.884 175.900 0.102 0.000 1.011 137 Y CA -0.764 57.418 58.100 0.137 0.000 1.093 137 Y CB 1.397 39.911 38.460 0.091 0.000 1.201 137 Y HN 0.248 nan 8.280 nan 0.000 0.455 138 L N 5.625 127.012 121.223 0.272 0.000 2.317 138 L HA 0.394 4.734 4.340 -0.000 0.000 0.281 138 L C -1.603 175.359 176.870 0.152 0.000 1.024 138 L CA -1.816 53.125 54.840 0.169 0.000 0.810 138 L CB 1.585 43.715 42.059 0.120 0.000 1.240 138 L HN 0.454 nan 8.230 nan 0.000 0.427 139 P HA -0.275 nan 4.420 nan 0.000 0.220 139 P C 0.946 178.286 177.300 0.067 0.000 1.155 139 P CA 1.645 64.787 63.100 0.068 0.000 0.880 139 P CB 0.016 31.744 31.700 0.046 0.000 0.790 140 D N -1.763 118.680 120.400 0.071 0.000 2.182 140 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 140 D C 1.569 177.921 176.300 0.086 0.000 0.986 140 D CA 2.017 56.056 54.000 0.065 0.000 0.847 140 D CB -0.927 39.906 40.800 0.055 0.000 0.942 140 D HN 0.360 nan 8.370 nan 0.000 0.467 141 G N -0.548 108.334 108.800 0.138 0.000 2.367 141 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.181 141 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.181 141 G C 0.316 175.421 174.900 0.342 0.000 1.000 141 G CA 0.336 45.555 45.100 0.200 0.000 0.693 141 G HN 0.787 nan 8.290 nan 0.000 0.480 142 S N 0.283 116.130 115.700 0.245 0.000 2.600 142 S HA 0.754 5.224 4.470 -0.000 0.000 0.265 142 S C -0.152 174.617 174.600 0.282 0.000 1.325 142 S CA 0.351 58.662 58.200 0.184 0.000 1.002 142 S CB 0.940 64.156 63.200 0.027 0.000 0.921 142 S HN 1.636 nan 8.310 nan 0.000 0.554 143 F N -2.054 117.894 119.950 -0.003 0.000 2.608 143 F HA 0.701 5.228 4.527 -0.000 0.000 0.309 143 F C -0.889 174.851 175.800 -0.100 0.000 1.103 143 F CA -1.038 56.872 58.000 -0.151 0.000 0.954 143 F CB 1.223 39.965 39.000 -0.431 0.000 1.267 143 F HN 0.561 nan 8.300 nan 0.000 0.444 144 E N 2.193 122.436 120.200 0.072 0.000 2.179 144 E HA 0.321 4.671 4.350 -0.000 0.000 0.275 144 E C -1.410 175.279 176.600 0.148 0.000 0.945 144 E CA -1.040 55.398 56.400 0.062 0.000 0.792 144 E CB 1.821 31.636 29.700 0.191 0.000 1.125 144 E HN 0.521 nan 8.360 nan 0.000 0.397 145 D N 1.638 122.041 120.400 0.005 0.000 2.175 145 D HA 0.362 5.002 4.640 -0.000 0.000 0.248 145 D C -1.114 175.096 176.300 -0.149 0.000 1.047 145 D CA -0.115 53.903 54.000 0.030 0.000 0.883 145 D CB 0.682 41.491 40.800 0.016 0.000 1.180 145 D HN 0.253 nan 8.370 nan 0.000 0.438 146 W N 1.085 122.390 121.300 0.009 0.000 2.968 146 W HA 0.266 4.926 4.660 -0.000 0.000 0.337 146 W C 0.101 176.623 176.519 0.004 0.000 1.060 146 W CA -0.803 56.545 57.345 0.005 0.000 1.240 146 W CB 1.078 30.544 29.460 0.009 0.000 1.370 146 W HN 0.243 nan 8.180 nan 0.000 0.459 147 S N 0.149 115.954 115.700 0.176 0.000 2.600 147 S HA 0.239 4.708 4.470 -0.000 0.000 0.265 147 S C 0.521 175.203 174.600 0.136 0.000 1.325 147 S CA -0.627 57.642 58.200 0.114 0.000 1.002 147 S CB 1.275 64.506 63.200 0.051 0.000 0.921 147 S HN 0.367 nan 8.310 nan 0.000 0.554 148 V N 1.414 121.381 119.914 0.088 0.000 3.380 148 V HA -0.027 4.092 4.120 -0.000 0.000 0.268 148 V C 2.172 178.298 176.094 0.053 0.000 1.168 148 V CA 1.358 63.700 62.300 0.070 0.000 1.156 148 V CB -1.452 30.404 31.823 0.055 0.000 0.785 148 V HN 0.872 nan 8.190 nan 0.000 0.487 149 E N 0.300 120.530 120.200 0.049 0.000 2.076 149 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 149 E C 2.114 178.742 176.600 0.045 0.000 0.979 149 E CA 0.992 57.410 56.400 0.031 0.000 0.807 149 E CB -0.010 29.698 29.700 0.013 0.000 0.761 149 E HN 0.669 nan 8.360 nan 0.000 0.454 150 E N 0.712 120.965 120.200 0.089 0.000 2.107 150 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 150 E C 0.225 176.921 176.600 0.160 0.000 0.982 150 E CA 0.208 56.689 56.400 0.135 0.000 0.809 150 E CB 0.074 29.890 29.700 0.194 0.000 0.756 150 E HN 0.157 nan 8.360 nan 0.000 0.459 151 L N 2.530 123.841 121.223 0.147 0.000 2.410 151 L HA 0.104 4.444 4.340 -0.000 0.000 0.273 151 L C 0.318 177.139 176.870 -0.081 0.000 1.144 151 L CA -0.173 54.678 54.840 0.019 0.000 0.863 151 L CB 0.321 42.370 42.059 -0.016 0.000 1.140 151 L HN 0.023 nan 8.230 nan 0.000 0.463 152 I N 3.446 123.888 120.570 -0.213 0.000 2.754 152 I HA 0.048 4.218 4.170 -0.000 0.000 0.285 152 I C -0.032 175.939 176.117 -0.243 0.000 1.166 152 I CA -0.131 60.978 61.300 -0.317 0.000 1.417 152 I CB 0.631 38.197 38.000 -0.724 0.000 1.382 152 I HN 0.228 nan 8.210 nan 0.000 0.588 153 V N 4.314 124.132 119.914 -0.159 0.000 2.340 153 V HA 0.362 4.482 4.120 -0.000 0.000 0.277 153 V C -0.574 175.497 176.094 -0.039 0.000 1.017 153 V CA -0.264 61.990 62.300 -0.078 0.000 0.820 153 V CB 0.896 32.693 31.823 -0.043 0.000 1.028 153 V HN 0.827 nan 8.190 nan 0.000 0.436 154 D N 0.000 120.408 120.400 0.013 0.000 6.856 154 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 154 D CA 0.000 54.038 54.000 0.063 0.000 0.868 154 D CB 0.000 40.865 40.800 0.108 0.000 0.688 154 D HN 0.000 nan 8.370 nan 0.000 0.683