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 3hoz_1_F DATA FIRST_RESID 69 DATA SEQUENCE LKEKAIPKDQ RATTPYMTKY ERARILGTRA LQISMNAPVF VDLEGETDPL DATA SEQUENCE RIAMKELAEK KIPLVIRRYL PDGSFEDWSV EELIVDL 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 0.000 176.911 176.870 0.067 0.000 1.165 69 L CA 0.000 54.879 54.840 0.064 0.000 0.813 69 L CB 0.000 42.092 42.059 0.054 0.000 0.961 70 K N 0.916 121.379 120.400 0.106 0.000 3.339 70 K HA -0.198 4.122 4.320 -0.000 0.000 0.299 70 K C 0.243 176.853 176.600 0.015 0.000 1.270 70 K CA 1.316 57.662 56.287 0.098 0.000 0.875 70 K CB -1.930 30.623 32.500 0.089 0.000 1.298 70 K HN 0.608 nan 8.250 nan 0.000 0.485 71 E N 0.172 120.375 120.200 0.004 0.000 2.538 71 E HA 0.061 4.411 4.350 -0.000 0.000 0.207 71 E C 1.189 177.752 176.600 -0.062 0.000 1.002 71 E CA -0.056 56.327 56.400 -0.028 0.000 0.952 71 E CB 0.357 30.053 29.700 -0.006 0.000 1.031 71 E HN 0.426 nan 8.360 nan 0.000 0.476 72 K N -0.100 120.257 120.400 -0.072 0.000 2.373 72 K HA 0.357 4.677 4.320 -0.000 0.000 0.200 72 K C 0.598 176.843 176.600 -0.591 0.000 1.054 72 K CA -0.122 56.082 56.287 -0.138 0.000 1.065 72 K CB 0.863 33.415 32.500 0.087 0.000 0.886 72 K HN -0.037 nan 8.250 nan 0.000 0.546 73 A N 2.848 125.291 122.820 -0.628 0.000 2.805 73 A HA 0.318 4.638 4.320 -0.000 0.000 0.301 73 A C 0.109 177.342 177.584 -0.584 0.000 1.557 73 A CA -0.573 50.839 52.037 -1.043 0.000 1.254 73 A CB -0.852 17.929 19.000 -0.366 0.000 1.114 73 A HN 0.300 nan 8.150 nan 0.000 0.553 74 I N 4.406 124.626 120.570 -0.584 0.000 2.741 74 I HA 0.023 4.193 4.170 -0.000 0.000 0.288 74 I C -1.407 174.566 176.117 -0.241 0.000 1.192 74 I CA -0.902 60.215 61.300 -0.304 0.000 1.426 74 I CB 0.446 38.312 38.000 -0.224 0.000 1.367 74 I HN 0.479 nan 8.210 nan 0.000 0.563 75 P HA -0.063 nan 4.420 nan 0.000 0.265 75 P C 0.175 177.379 177.300 -0.159 0.000 1.187 75 P CA -0.164 62.851 63.100 -0.143 0.000 0.766 75 P CB 0.785 32.419 31.700 -0.109 0.000 0.820 76 K N 1.065 121.365 120.400 -0.168 0.000 2.228 76 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 76 K C 0.833 177.303 176.600 -0.216 0.000 1.045 76 K CA 1.392 57.543 56.287 -0.227 0.000 0.931 76 K CB -0.371 32.008 32.500 -0.201 0.000 0.727 76 K HN 0.537 nan 8.250 nan 0.000 0.458 77 D N -0.833 119.478 120.400 -0.149 0.000 2.253 77 D HA 0.127 4.767 4.640 -0.000 0.000 0.249 77 D C -0.118 176.122 176.300 -0.100 0.000 1.049 77 D CA 0.192 54.122 54.000 -0.116 0.000 0.929 77 D CB 1.152 41.900 40.800 -0.086 0.000 1.176 77 D HN 0.210 nan 8.370 nan 0.000 0.437 78 Q N -0.510 119.247 119.800 -0.072 0.000 2.402 78 Q HA -0.204 4.136 4.340 -0.000 0.000 0.156 78 Q C -0.127 175.855 176.000 -0.030 0.000 0.563 78 Q CA 0.701 56.476 55.803 -0.047 0.000 1.312 78 Q CB -0.736 27.969 28.738 -0.056 0.000 1.149 78 Q HN 0.493 nan 8.270 nan 0.000 1.029 79 R N -0.317 120.149 120.500 -0.056 0.000 2.698 79 R HA 0.206 4.546 4.340 -0.000 0.000 0.266 79 R C 0.826 177.197 176.300 0.117 0.000 1.026 79 R CA 1.190 57.298 56.100 0.013 0.000 1.102 79 R CB 0.326 30.551 30.300 -0.125 0.000 0.978 79 R HN 0.342 nan 8.270 nan 0.000 0.436 80 A N 1.122 124.058 122.820 0.193 0.000 2.653 80 A HA 0.113 4.433 4.320 -0.000 0.000 0.248 80 A C 0.234 177.932 177.584 0.189 0.000 1.211 80 A CA -0.137 52.001 52.037 0.168 0.000 0.991 80 A CB 0.138 19.195 19.000 0.096 0.000 1.252 80 A HN 0.755 nan 8.150 nan 0.000 0.593 81 T N -1.247 113.459 114.554 0.254 0.000 2.766 81 T HA 0.373 4.723 4.350 -0.000 0.000 0.295 81 T C 0.492 175.203 174.700 0.017 0.000 1.024 81 T CA 0.172 62.337 62.100 0.108 0.000 1.018 81 T CB 0.148 69.047 68.868 0.052 0.000 1.002 81 T HN 0.097 nan 8.240 nan 0.000 0.532 82 T N 3.528 118.034 114.554 -0.079 0.000 2.934 82 T HA 0.149 4.499 4.350 -0.000 0.000 0.306 82 T C -1.424 173.141 174.700 -0.225 0.000 1.042 82 T CA -0.583 61.487 62.100 -0.050 0.000 1.145 82 T CB 0.437 69.290 68.868 -0.025 0.000 0.982 82 T HN 0.512 nan 8.240 nan 0.000 0.544 83 P HA 0.073 nan 4.420 nan 0.000 0.236 83 P C -0.351 176.859 177.300 -0.150 0.000 1.177 83 P CA 0.670 63.766 63.100 -0.006 0.000 0.773 83 P CB 0.175 31.939 31.700 0.107 0.000 0.878 84 Y N -1.338 118.876 120.300 -0.144 0.000 2.418 84 Y HA 0.435 4.985 4.550 -0.000 0.000 0.327 84 Y C 1.015 176.816 175.900 -0.164 0.000 1.309 84 Y CA -1.164 56.871 58.100 -0.107 0.000 1.423 84 Y CB 0.208 38.624 38.460 -0.074 0.000 1.423 84 Y HN -0.276 nan 8.280 nan 0.000 0.532 85 M N 1.550 121.188 119.600 0.064 0.000 2.238 85 M HA 0.273 4.753 4.480 -0.000 0.000 0.350 85 M C -0.234 176.054 176.300 -0.019 0.000 1.138 85 M CA -0.688 54.602 55.300 -0.018 0.000 1.040 85 M CB 0.979 33.576 32.600 -0.005 0.000 1.639 85 M HN 0.886 nan 8.290 nan 0.000 0.451 86 T N 1.613 116.143 114.554 -0.041 0.000 2.856 86 T HA 0.215 4.565 4.350 -0.000 0.000 0.306 86 T C 0.983 175.609 174.700 -0.123 0.000 1.062 86 T CA -0.337 61.730 62.100 -0.055 0.000 1.083 86 T CB 0.765 69.652 68.868 0.033 0.000 0.984 86 T HN 0.869 nan 8.240 nan 0.000 0.542 87 K N 1.431 121.658 120.400 -0.289 0.000 2.020 87 K HA -0.223 4.097 4.320 -0.000 0.000 0.212 87 K C 1.834 178.238 176.600 -0.326 0.000 1.050 87 K CA 1.863 57.926 56.287 -0.374 0.000 0.929 87 K CB -0.988 31.161 32.500 -0.586 0.000 0.714 87 K HN 0.759 nan 8.250 nan 0.000 0.443 88 Y N 2.095 122.390 120.300 -0.008 0.000 2.053 88 Y HA -0.236 4.314 4.550 -0.000 0.000 0.277 88 Y C 2.596 178.496 175.900 -0.001 0.000 1.159 88 Y CA 1.568 59.665 58.100 -0.005 0.000 1.125 88 Y CB -0.551 37.906 38.460 -0.006 0.000 0.969 88 Y HN 0.171 nan 8.280 nan 0.000 0.492 89 E N 0.254 120.529 120.200 0.125 0.000 2.026 89 E HA -0.341 4.009 4.350 -0.000 0.000 0.206 89 E C 2.292 178.918 176.600 0.043 0.000 1.028 89 E CA 1.695 58.138 56.400 0.072 0.000 0.845 89 E CB -0.346 29.374 29.700 0.034 0.000 0.772 89 E HN 0.350 nan 8.360 nan 0.000 0.462 90 R N 0.682 121.189 120.500 0.011 0.000 2.143 90 R HA -0.281 4.059 4.340 -0.000 0.000 0.239 90 R C 2.365 178.674 176.300 0.014 0.000 1.126 90 R CA 1.955 58.059 56.100 0.006 0.000 0.927 90 R CB -0.527 29.764 30.300 -0.017 0.000 0.860 90 R HN 0.212 nan 8.270 nan 0.000 0.433 91 A N 1.053 123.876 122.820 0.005 0.000 1.896 91 A HA -0.308 4.012 4.320 -0.000 0.000 0.220 91 A C 2.221 179.828 177.584 0.038 0.000 1.206 91 A CA 2.244 54.293 52.037 0.020 0.000 0.647 91 A CB -0.783 18.234 19.000 0.028 0.000 0.828 91 A HN 0.496 nan 8.150 nan 0.000 0.455 92 R N -0.362 120.171 120.500 0.056 0.000 2.120 92 R HA -0.046 4.294 4.340 -0.000 0.000 0.234 92 R C 1.630 177.958 176.300 0.046 0.000 1.123 92 R CA 1.753 57.887 56.100 0.056 0.000 0.975 92 R CB -0.713 29.629 30.300 0.070 0.000 0.866 92 R HN 0.499 nan 8.270 nan 0.000 0.446 93 I N 0.052 120.648 120.570 0.043 0.000 2.193 93 I HA -0.195 3.975 4.170 -0.000 0.000 0.240 93 I C 2.111 178.252 176.117 0.040 0.000 1.084 93 I CA 1.066 62.392 61.300 0.042 0.000 1.365 93 I CB -0.360 37.664 38.000 0.041 0.000 1.064 93 I HN 0.115 nan 8.210 nan 0.000 0.410 94 L N 0.204 121.448 121.223 0.034 0.000 1.997 94 L HA -0.273 4.067 4.340 -0.000 0.000 0.216 94 L C 2.575 179.464 176.870 0.031 0.000 1.074 94 L CA 1.943 56.801 54.840 0.031 0.000 0.763 94 L CB -1.333 40.740 42.059 0.023 0.000 0.890 94 L HN 0.438 nan 8.230 nan 0.000 0.434 95 G N -1.434 107.384 108.800 0.030 0.000 2.433 95 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 95 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 95 G C 1.512 176.430 174.900 0.030 0.000 1.186 95 G CA 1.235 46.352 45.100 0.028 0.000 0.779 95 G HN 0.318 nan 8.290 nan 0.000 0.543 96 T N 0.611 115.185 114.554 0.034 0.000 2.635 96 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 96 T C 2.447 177.172 174.700 0.040 0.000 1.040 96 T CA 1.682 63.803 62.100 0.036 0.000 1.156 96 T CB -0.164 68.728 68.868 0.040 0.000 0.863 96 T HN 0.210 nan 8.240 nan 0.000 0.430 97 R N 1.300 121.828 120.500 0.047 0.000 2.083 97 R HA 0.033 4.373 4.340 -0.000 0.000 0.237 97 R C 2.473 178.799 176.300 0.043 0.000 1.137 97 R CA 1.683 57.818 56.100 0.057 0.000 0.951 97 R CB -1.033 29.307 30.300 0.066 0.000 0.851 97 R HN 0.398 nan 8.270 nan 0.000 0.434 98 A N 0.531 123.371 122.820 0.033 0.000 1.851 98 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 98 A C 2.081 179.676 177.584 0.019 0.000 1.195 98 A CA 1.670 53.721 52.037 0.023 0.000 0.622 98 A CB -1.005 18.007 19.000 0.020 0.000 0.831 98 A HN 0.365 nan 8.150 nan 0.000 0.444 99 L N 0.030 121.265 121.223 0.021 0.000 2.010 99 L HA -0.316 4.024 4.340 -0.000 0.000 0.219 99 L C 2.611 179.491 176.870 0.017 0.000 1.077 99 L CA 2.742 57.592 54.840 0.017 0.000 0.773 99 L CB -0.724 41.346 42.059 0.019 0.000 0.892 99 L HN 0.572 nan 8.230 nan 0.000 0.436 100 Q N -0.791 119.023 119.800 0.025 0.000 2.046 100 Q HA -0.180 4.160 4.340 -0.000 0.000 0.200 100 Q C 2.358 178.366 176.000 0.012 0.000 0.975 100 Q CA 1.922 57.741 55.803 0.025 0.000 0.836 100 Q CB -0.251 28.514 28.738 0.044 0.000 0.896 100 Q HN 0.596 nan 8.270 nan 0.000 0.428 101 I N 1.335 121.912 120.570 0.011 0.000 2.264 101 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 101 I C 2.571 178.682 176.117 -0.010 0.000 1.111 101 I CA 1.363 62.659 61.300 -0.008 0.000 1.382 101 I CB -0.374 37.624 38.000 -0.003 0.000 1.060 101 I HN 0.243 nan 8.210 nan 0.000 0.418 102 S N 0.715 116.414 115.700 -0.002 0.000 2.453 102 S HA -0.062 4.408 4.470 -0.000 0.000 0.231 102 S C 1.773 176.370 174.600 -0.004 0.000 1.005 102 S CA 0.604 58.803 58.200 -0.003 0.000 0.949 102 S CB -0.181 63.020 63.200 0.002 0.000 0.774 102 S HN 0.354 nan 8.310 nan 0.000 0.510 103 M N 1.461 121.059 119.600 -0.002 0.000 2.563 103 M HA 0.238 4.718 4.480 -0.000 0.000 0.231 103 M C -0.090 176.205 176.300 -0.008 0.000 1.136 103 M CA 0.225 55.523 55.300 -0.002 0.000 1.026 103 M CB -1.045 31.557 32.600 0.004 0.000 1.597 103 M HN 0.305 nan 8.290 nan 0.000 0.495 104 N N 0.058 118.749 118.700 -0.016 0.000 2.862 104 N HA -0.097 4.643 4.740 -0.000 0.000 0.248 104 N C -0.078 175.411 175.510 -0.035 0.000 1.116 104 N CA 0.731 53.766 53.050 -0.025 0.000 0.727 104 N CB -1.311 37.165 38.487 -0.020 0.000 1.083 104 N HN 0.509 nan 8.380 nan 0.000 0.555 105 A N 0.563 123.362 122.820 -0.036 0.000 2.327 105 A HA 0.579 4.899 4.320 -0.000 0.000 0.255 105 A C -1.840 175.674 177.584 -0.117 0.000 1.099 105 A CA -0.604 51.406 52.037 -0.045 0.000 0.801 105 A CB -0.042 18.951 19.000 -0.012 0.000 1.062 105 A HN 0.011 nan 8.150 nan 0.000 0.496 106 P HA 0.368 nan 4.420 nan 0.000 0.276 106 P C -1.094 175.808 177.300 -0.663 0.000 1.230 106 P CA -0.154 62.715 63.100 -0.385 0.000 0.776 106 P CB 0.877 32.336 31.700 -0.403 0.000 0.888 107 V N 4.478 124.058 119.914 -0.556 0.000 2.370 107 V HA 0.221 4.341 4.120 -0.000 0.000 0.279 107 V C 0.313 176.092 176.094 -0.526 0.000 1.029 107 V CA -0.153 61.871 62.300 -0.461 0.000 0.870 107 V CB 0.488 32.196 31.823 -0.190 0.000 0.984 107 V HN 0.444 nan 8.190 nan 0.000 0.451 108 F N 3.846 123.800 119.950 0.007 0.000 2.701 108 F HA 0.410 4.937 4.527 -0.000 0.000 0.295 108 F C 0.381 176.184 175.800 0.006 0.000 1.165 108 F CA -0.063 57.941 58.000 0.007 0.000 1.399 108 F CB 0.128 39.133 39.000 0.008 0.000 0.996 108 F HN 0.238 nan 8.300 nan 0.000 0.513 109 V N -1.461 118.503 119.914 0.083 0.000 3.181 109 V HA 0.246 4.366 4.120 -0.000 0.000 0.308 109 V C -0.756 175.352 176.094 0.023 0.000 1.214 109 V CA -1.251 61.088 62.300 0.064 0.000 1.053 109 V CB 2.556 34.415 31.823 0.060 0.000 1.069 109 V HN -0.184 nan 8.190 nan 0.000 0.441 110 D N 1.993 122.406 120.400 0.021 0.000 2.316 110 D HA 0.349 4.989 4.640 -0.000 0.000 0.245 110 D C -0.564 175.738 176.300 0.003 0.000 1.171 110 D CA -0.241 53.763 54.000 0.007 0.000 0.856 110 D CB 1.530 42.336 40.800 0.010 0.000 1.090 110 D HN 0.186 nan 8.370 nan 0.000 0.476 111 L N 3.261 124.480 121.223 -0.006 0.000 2.678 111 L HA -0.023 4.317 4.340 -0.000 0.000 0.276 111 L C 1.255 178.124 176.870 -0.002 0.000 1.142 111 L CA 0.379 55.216 54.840 -0.005 0.000 0.961 111 L CB -0.324 41.728 42.059 -0.013 0.000 1.291 111 L HN 0.220 nan 8.230 nan 0.000 0.476 112 E N 2.820 123.021 120.200 0.002 0.000 3.187 112 E HA 0.226 4.576 4.350 -0.000 0.000 0.297 112 E C 1.422 178.023 176.600 0.001 0.000 1.515 112 E CA 0.826 57.228 56.400 0.002 0.000 1.641 112 E CB -0.745 28.958 29.700 0.005 0.000 1.314 112 E HN 0.748 nan 8.360 nan 0.000 0.462 113 G N 0.246 109.044 108.800 -0.002 0.000 2.184 113 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.264 113 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.264 113 G C 0.282 175.181 174.900 -0.003 0.000 0.975 113 G CA 0.108 45.207 45.100 -0.003 0.000 0.642 113 G HN 0.355 nan 8.290 nan 0.000 0.536 114 E N 0.519 120.718 120.200 -0.002 0.000 2.415 114 E HA 0.392 4.742 4.350 -0.000 0.000 0.262 114 E C 1.353 177.950 176.600 -0.004 0.000 1.038 114 E CA 1.195 57.594 56.400 -0.001 0.000 0.921 114 E CB 0.842 30.543 29.700 0.001 0.000 0.950 114 E HN 0.694 nan 8.360 nan 0.000 0.438 115 T N -1.624 112.928 114.554 -0.004 0.000 3.488 115 T HA 0.073 4.423 4.350 -0.000 0.000 0.312 115 T C -0.391 174.307 174.700 -0.004 0.000 0.931 115 T CA -0.657 61.439 62.100 -0.006 0.000 0.982 115 T CB 0.147 69.012 68.868 -0.006 0.000 1.198 115 T HN 0.207 nan 8.240 nan 0.000 0.545 116 D N 2.113 122.511 120.400 -0.002 0.000 2.278 116 D HA 0.412 5.052 4.640 -0.000 0.000 0.245 116 D C -1.418 174.883 176.300 0.001 0.000 1.052 116 D CA -2.511 51.489 54.000 -0.000 0.000 0.834 116 D CB 2.727 43.528 40.800 0.002 0.000 1.194 116 D HN -0.106 nan 8.370 nan 0.000 0.481 117 P HA -0.209 nan 4.420 nan 0.000 0.213 117 P C 1.752 179.058 177.300 0.010 0.000 1.170 117 P CA 0.693 63.796 63.100 0.004 0.000 0.902 117 P CB 0.262 31.964 31.700 0.004 0.000 0.789 118 L N -0.673 120.556 121.223 0.010 0.000 2.129 118 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 118 L C 2.632 179.510 176.870 0.013 0.000 1.087 118 L CA 1.903 56.751 54.840 0.013 0.000 0.757 118 L CB -1.060 41.005 42.059 0.011 0.000 0.896 118 L HN -0.245 nan 8.230 nan 0.000 0.434 119 R N -0.133 120.372 120.500 0.010 0.000 2.062 119 R HA -0.004 4.336 4.340 -0.000 0.000 0.231 119 R C 2.221 178.529 176.300 0.013 0.000 1.136 119 R CA 2.016 58.122 56.100 0.010 0.000 0.948 119 R CB -0.721 29.582 30.300 0.006 0.000 0.845 119 R HN 0.453 nan 8.270 nan 0.000 0.430 120 I N 0.177 120.753 120.570 0.011 0.000 2.264 120 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 120 I C 2.244 178.376 176.117 0.025 0.000 1.111 120 I CA 1.357 62.665 61.300 0.013 0.000 1.382 120 I CB -0.455 37.546 38.000 0.003 0.000 1.060 120 I HN 0.203 nan 8.210 nan 0.000 0.418 121 A N 1.259 124.094 122.820 0.026 0.000 1.835 121 A HA -0.233 4.087 4.320 -0.000 0.000 0.215 121 A C 2.394 180.000 177.584 0.036 0.000 1.199 121 A CA 1.779 53.838 52.037 0.037 0.000 0.615 121 A CB -0.690 18.329 19.000 0.032 0.000 0.838 121 A HN 0.313 nan 8.150 nan 0.000 0.444 122 M N -0.894 118.721 119.600 0.026 0.000 2.144 122 M HA -0.232 4.248 4.480 -0.000 0.000 0.260 122 M C 2.245 178.561 176.300 0.026 0.000 1.067 122 M CA 2.289 57.603 55.300 0.023 0.000 1.095 122 M CB -0.572 32.038 32.600 0.016 0.000 1.365 122 M HN 0.493 nan 8.290 nan 0.000 0.406 123 K N 0.917 121.333 120.400 0.027 0.000 2.026 123 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 123 K C 1.705 178.328 176.600 0.040 0.000 1.048 123 K CA 1.574 57.878 56.287 0.028 0.000 0.929 123 K CB -0.009 32.505 32.500 0.025 0.000 0.713 123 K HN 0.372 nan 8.250 nan 0.000 0.439 124 E N 0.276 120.508 120.200 0.054 0.000 2.085 124 E HA -0.222 4.127 4.350 -0.000 0.000 0.194 124 E C 2.047 178.682 176.600 0.058 0.000 0.994 124 E CA 1.304 57.750 56.400 0.077 0.000 0.801 124 E CB -0.217 29.551 29.700 0.114 0.000 0.743 124 E HN 0.262 nan 8.360 nan 0.000 0.453 125 L N 0.738 121.989 121.223 0.047 0.000 2.201 125 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 125 L C 2.117 179.004 176.870 0.028 0.000 1.105 125 L CA 1.558 56.419 54.840 0.035 0.000 0.775 125 L CB -0.166 41.912 42.059 0.031 0.000 0.913 125 L HN 0.012 nan 8.230 nan 0.000 0.440 126 A N -1.368 121.468 122.820 0.027 0.000 2.169 126 A HA 0.014 4.334 4.320 -0.000 0.000 0.212 126 A C 1.646 179.243 177.584 0.021 0.000 1.153 126 A CA 0.820 52.870 52.037 0.021 0.000 0.756 126 A CB -0.272 18.739 19.000 0.019 0.000 0.813 126 A HN 0.568 nan 8.150 nan 0.000 0.471 127 E N -0.420 119.796 120.200 0.027 0.000 2.685 127 E HA 0.164 4.514 4.350 -0.000 0.000 0.208 127 E C -0.621 175.993 176.600 0.023 0.000 0.996 127 E CA -0.386 56.029 56.400 0.025 0.000 1.054 127 E CB 0.139 29.859 29.700 0.034 0.000 1.075 127 E HN 0.365 nan 8.360 nan 0.000 0.460 128 K N 1.534 121.946 120.400 0.020 0.000 3.772 128 K HA -0.246 4.074 4.320 -0.000 0.000 0.274 128 K C 0.006 176.610 176.600 0.005 0.000 0.815 128 K CA 0.652 56.948 56.287 0.014 0.000 0.642 128 K CB -0.469 32.036 32.500 0.009 0.000 1.709 128 K HN 0.110 nan 8.250 nan 0.000 0.438 129 K N 1.006 121.417 120.400 0.019 0.000 2.861 129 K HA 0.226 4.546 4.320 -0.000 0.000 0.210 129 K C -0.278 176.315 176.600 -0.012 0.000 1.112 129 K CA -0.173 56.116 56.287 0.004 0.000 1.076 129 K CB 0.414 32.954 32.500 0.067 0.000 0.853 129 K HN 0.245 nan 8.250 nan 0.000 0.463 130 I N 3.148 123.707 120.570 -0.018 0.000 2.312 130 I HA 0.154 4.324 4.170 -0.000 0.000 0.290 130 I C -1.710 174.354 176.117 -0.088 0.000 1.008 130 I CA -2.151 59.143 61.300 -0.010 0.000 1.226 130 I CB 1.536 39.559 38.000 0.038 0.000 1.371 130 I HN -0.083 nan 8.210 nan 0.000 0.468 131 P HA 0.125 nan 4.420 nan 0.000 0.249 131 P C -0.503 176.758 177.300 -0.065 0.000 1.686 131 P CA 0.435 63.422 63.100 -0.189 0.000 0.873 131 P CB -0.061 31.435 31.700 -0.341 0.000 1.828 132 L N -0.097 121.114 121.223 -0.021 0.000 2.333 132 L HA 0.565 4.905 4.340 -0.000 0.000 0.269 132 L C -0.092 176.797 176.870 0.031 0.000 1.010 132 L CA -1.242 53.607 54.840 0.015 0.000 0.818 132 L CB 2.624 44.704 42.059 0.035 0.000 1.306 132 L HN -0.264 nan 8.230 nan 0.000 0.430 133 V N 3.160 123.102 119.914 0.046 0.000 2.483 133 V HA 0.390 4.510 4.120 -0.000 0.000 0.297 133 V C -0.074 176.076 176.094 0.093 0.000 1.027 133 V CA -0.413 61.930 62.300 0.073 0.000 0.855 133 V CB 2.155 34.013 31.823 0.059 0.000 0.995 133 V HN 0.498 nan 8.190 nan 0.000 0.424 134 I N 4.916 125.565 120.570 0.132 0.000 2.352 134 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 134 I C 0.552 176.777 176.117 0.180 0.000 1.036 134 I CA -0.127 61.256 61.300 0.137 0.000 1.336 134 I CB 0.813 38.885 38.000 0.120 0.000 1.407 134 I HN 0.561 nan 8.210 nan 0.000 0.497 135 R N 7.478 128.067 120.500 0.148 0.000 2.215 135 R HA 0.370 4.710 4.340 -0.000 0.000 0.337 135 R C -0.680 175.722 176.300 0.170 0.000 1.010 135 R CA -0.616 55.560 56.100 0.125 0.000 0.871 135 R CB 0.537 30.818 30.300 -0.031 0.000 1.134 135 R HN 0.549 nan 8.270 nan 0.000 0.477 136 R N 3.858 124.475 120.500 0.194 0.000 2.234 136 R HA 0.157 4.497 4.340 -0.000 0.000 0.324 136 R C -0.964 175.451 176.300 0.193 0.000 1.054 136 R CA -0.325 55.897 56.100 0.203 0.000 0.912 136 R CB 0.732 31.120 30.300 0.146 0.000 1.030 136 R HN 0.455 nan 8.270 nan 0.000 0.455 137 Y N 2.520 122.905 120.300 0.141 0.000 2.323 137 Y HA 0.265 4.815 4.550 -0.000 0.000 0.331 137 Y C 0.591 176.560 175.900 0.116 0.000 1.092 137 Y CA -0.573 57.622 58.100 0.158 0.000 1.150 137 Y CB 1.007 39.529 38.460 0.102 0.000 1.200 137 Y HN 0.320 nan 8.280 nan 0.000 0.472 138 L N 5.597 126.965 121.223 0.243 0.000 2.421 138 L HA 0.290 4.630 4.340 -0.000 0.000 0.263 138 L C -1.051 175.911 176.870 0.154 0.000 1.122 138 L CA -1.835 53.098 54.840 0.156 0.000 0.804 138 L CB 1.059 43.179 42.059 0.103 0.000 1.150 138 L HN 0.508 nan 8.230 nan 0.000 0.457 139 P HA -0.191 nan 4.420 nan 0.000 0.224 139 P C 0.159 177.507 177.300 0.081 0.000 1.142 139 P CA 1.239 64.388 63.100 0.080 0.000 0.778 139 P CB 0.044 31.776 31.700 0.053 0.000 0.764 140 D N -2.693 117.762 120.400 0.092 0.000 2.433 140 D HA 0.192 4.832 4.640 -0.000 0.000 0.211 140 D C 1.415 177.780 176.300 0.108 0.000 1.114 140 D CA 0.309 54.358 54.000 0.081 0.000 0.837 140 D CB 0.017 40.850 40.800 0.056 0.000 0.984 140 D HN 0.247 nan 8.370 nan 0.000 0.505 141 G N -0.127 108.774 108.800 0.169 0.000 2.428 141 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.199 141 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.199 141 G C 0.485 175.546 174.900 0.269 0.000 1.005 141 G CA 0.030 45.266 45.100 0.228 0.000 0.671 141 G HN 0.358 nan 8.290 nan 0.000 0.485 142 S N 0.539 116.327 115.700 0.147 0.000 2.580 142 S HA 0.590 5.060 4.470 -0.000 0.000 0.261 142 S C -0.221 174.433 174.600 0.090 0.000 1.366 142 S CA 1.068 59.285 58.200 0.029 0.000 0.996 142 S CB 0.359 63.549 63.200 -0.017 0.000 0.902 142 S HN 1.609 nan 8.310 nan 0.000 0.566 143 F N -1.910 117.967 119.950 -0.120 0.000 2.690 143 F HA 0.598 5.125 4.527 -0.000 0.000 0.311 143 F C -1.312 174.426 175.800 -0.103 0.000 1.111 143 F CA -1.000 56.868 58.000 -0.221 0.000 1.003 143 F CB 0.891 39.508 39.000 -0.638 0.000 1.283 143 F HN 0.447 nan 8.300 nan 0.000 0.442 144 E N 1.893 122.187 120.200 0.158 0.000 2.183 144 E HA 0.425 4.775 4.350 -0.000 0.000 0.271 144 E C -1.629 175.181 176.600 0.350 0.000 0.919 144 E CA -1.067 55.440 56.400 0.179 0.000 0.781 144 E CB 2.080 31.988 29.700 0.347 0.000 1.140 144 E HN 0.525 nan 8.360 nan 0.000 0.402 145 D N 1.669 122.182 120.400 0.189 0.000 2.168 145 D HA 0.393 5.033 4.640 -0.000 0.000 0.246 145 D C -1.207 175.140 176.300 0.078 0.000 1.050 145 D CA -0.147 53.983 54.000 0.216 0.000 0.857 145 D CB 0.701 41.577 40.800 0.128 0.000 1.169 145 D HN 0.196 nan 8.370 nan 0.000 0.453 146 W N 0.666 121.986 121.300 0.034 0.000 2.975 146 W HA 0.506 5.166 4.660 -0.000 0.000 0.342 146 W C -0.217 176.308 176.519 0.011 0.000 1.168 146 W CA -0.865 56.491 57.345 0.018 0.000 1.141 146 W CB 1.012 30.485 29.460 0.021 0.000 1.445 146 W HN 0.239 nan 8.180 nan 0.000 0.560 147 S N -0.565 115.280 115.700 0.242 0.000 2.578 147 S HA 0.446 4.916 4.470 -0.000 0.000 0.301 147 S C 0.493 175.167 174.600 0.123 0.000 1.091 147 S CA -0.402 57.875 58.200 0.128 0.000 1.032 147 S CB 1.327 64.561 63.200 0.056 0.000 1.064 147 S HN 0.804 nan 8.310 nan 0.000 0.508 148 V N -0.720 119.239 119.914 0.074 0.000 2.594 148 V HA -0.116 4.004 4.120 -0.000 0.000 0.253 148 V C 1.960 178.080 176.094 0.044 0.000 1.069 148 V CA 1.626 63.960 62.300 0.056 0.000 1.082 148 V CB -1.360 30.484 31.823 0.036 0.000 0.680 148 V HN 0.902 nan 8.190 nan 0.000 0.469 149 E N 0.745 120.964 120.200 0.033 0.000 2.000 149 E HA -0.229 4.121 4.350 -0.000 0.000 0.199 149 E C 2.210 178.832 176.600 0.036 0.000 1.011 149 E CA 1.939 58.350 56.400 0.018 0.000 0.836 149 E CB -0.278 29.422 29.700 0.000 0.000 0.778 149 E HN 0.748 nan 8.360 nan 0.000 0.462 150 E N 0.882 121.118 120.200 0.059 0.000 2.037 150 E HA -0.202 4.148 4.350 -0.000 0.000 0.214 150 E C 0.719 177.389 176.600 0.116 0.000 1.041 150 E CA 0.673 57.130 56.400 0.095 0.000 0.872 150 E CB -0.477 29.322 29.700 0.164 0.000 0.785 150 E HN 0.153 nan 8.360 nan 0.000 0.476 151 L N 2.177 123.510 121.223 0.183 0.000 2.742 151 L HA -0.156 4.184 4.340 -0.000 0.000 0.297 151 L C 0.553 177.418 176.870 -0.009 0.000 1.238 151 L CA 0.158 55.051 54.840 0.090 0.000 0.895 151 L CB -0.313 41.782 42.059 0.060 0.000 1.166 151 L HN 0.180 nan 8.230 nan 0.000 0.494 152 I N 3.486 123.989 120.570 -0.112 0.000 2.945 152 I HA 0.147 4.317 4.170 -0.000 0.000 0.292 152 I C 0.374 176.469 176.117 -0.036 0.000 1.093 152 I CA -0.460 60.742 61.300 -0.163 0.000 1.336 152 I CB 1.077 38.772 38.000 -0.509 0.000 1.435 152 I HN 0.367 nan 8.210 nan 0.000 0.593 153 V N -0.356 119.562 119.914 0.007 0.000 2.384 153 V HA 0.259 4.379 4.120 -0.000 0.000 0.257 153 V C -0.076 176.063 176.094 0.075 0.000 0.969 153 V CA -0.560 61.767 62.300 0.045 0.000 0.910 153 V CB 0.534 32.370 31.823 0.022 0.000 1.150 153 V HN 0.723 nan 8.190 nan 0.000 0.481 154 D N 2.050 122.544 120.400 0.156 0.000 2.087 154 D HA 0.057 4.697 4.640 -0.000 0.000 0.201 154 D C 1.239 177.574 176.300 0.059 0.000 0.980 154 D CA 1.085 55.170 54.000 0.141 0.000 0.849 154 D CB 0.004 40.931 40.800 0.211 0.000 1.001 154 D HN 0.520 nan 8.370 nan 0.000 0.452 155 L N 0.000 121.244 121.223 0.035 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 155 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502