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 1fyr_1_C DATA FIRST_RESID 55 DATA SEQUENCE MKPHPWFFGK IPRAKAEEML SKQRHDGAFL IRESESAPGD FSLSVKFGND DATA SEQUENCE VQHFKVLRDG AGKYFLWVVK FNSLNELVDY HRSTSVSRNQ QIFLRDIE 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 55 M HA 0.000 nan 4.480 nan 0.000 0.227 55 M C 0.000 176.238 176.300 -0.103 0.000 1.140 55 M CA 0.000 55.253 55.300 -0.078 0.000 0.988 55 M CB 0.000 32.547 32.600 -0.088 0.000 1.302 56 K N 1.818 122.128 120.400 -0.149 0.000 2.464 56 K HA 0.779 5.099 4.320 0.000 0.000 0.253 56 K C -2.680 173.739 176.600 -0.302 0.000 0.933 56 K CA -1.125 55.059 56.287 -0.173 0.000 0.801 56 K CB 1.691 34.118 32.500 -0.123 0.000 1.271 56 K HN 0.239 nan 8.250 nan 0.000 0.430 57 P HA 0.132 nan 4.420 nan 0.000 0.271 57 P C -0.909 176.095 177.300 -0.493 0.000 1.244 57 P CA -0.191 62.673 63.100 -0.393 0.000 0.793 57 P CB 0.319 31.857 31.700 -0.270 0.000 0.984 58 H N 1.404 120.213 119.070 -0.435 0.000 2.604 58 H HA 0.093 4.649 4.556 -0.000 0.000 0.306 58 H C -1.359 173.620 175.328 -0.582 0.000 1.075 58 H CA -1.594 54.058 56.048 -0.660 0.000 1.357 58 H CB 0.637 29.564 29.762 -1.391 0.000 1.426 58 H HN 0.352 nan 8.280 nan 0.000 0.470 59 P HA -0.090 nan 4.420 nan 0.000 0.239 59 P C 0.957 178.270 177.300 0.022 0.000 1.184 59 P CA 0.772 63.813 63.100 -0.097 0.000 0.760 59 P CB -0.026 31.680 31.700 0.011 0.000 0.884 60 W N -2.390 118.954 121.300 0.073 0.000 3.013 60 W HA 0.302 4.962 4.660 -0.000 0.000 0.280 60 W C -0.096 176.568 176.519 0.240 0.000 1.249 60 W CA -0.621 56.738 57.345 0.024 0.000 1.577 60 W CB -0.879 28.470 29.460 -0.185 0.000 1.057 60 W HN -0.229 nan 8.180 nan 0.000 0.613 61 F N 1.861 121.856 119.950 0.075 0.000 2.421 61 F HA 0.297 4.824 4.527 0.000 0.000 0.358 61 F C 0.002 175.851 175.800 0.082 0.000 1.115 61 F CA -0.498 57.592 58.000 0.150 0.000 1.160 61 F CB 0.459 39.357 39.000 -0.170 0.000 1.123 61 F HN -0.262 nan 8.300 nan 0.000 0.508 62 F N 4.066 123.813 119.950 -0.339 0.000 2.653 62 F HA 0.310 4.837 4.527 -0.000 0.000 0.304 62 F C 1.413 177.061 175.800 -0.254 0.000 1.092 62 F CA 0.512 58.397 58.000 -0.193 0.000 1.279 62 F CB -0.021 38.916 39.000 -0.104 0.000 1.044 62 F HN 0.815 nan 8.300 nan 0.000 0.564 63 G N 1.121 109.616 108.800 -0.509 0.000 2.547 63 G HA2 -0.346 3.614 3.960 0.000 0.000 0.271 63 G HA3 -0.346 3.614 3.960 0.000 0.000 0.271 63 G C -0.095 174.766 174.900 -0.065 0.000 1.209 63 G CA -0.416 44.579 45.100 -0.175 0.000 0.959 63 G HN 0.213 nan 8.290 nan 0.000 0.563 64 K N 1.124 121.541 120.400 0.028 0.000 2.262 64 K HA 0.579 4.899 4.320 0.000 0.000 0.282 64 K C 0.122 176.741 176.600 0.032 0.000 1.066 64 K CA -0.175 56.126 56.287 0.022 0.000 0.901 64 K CB -0.197 32.320 32.500 0.029 0.000 1.089 64 K HN 0.812 nan 8.250 nan 0.000 0.476 65 I N 1.265 121.847 120.570 0.020 0.000 2.827 65 I HA 0.478 4.648 4.170 0.000 0.000 0.298 65 I C -2.869 173.244 176.117 -0.006 0.000 1.235 65 I CA -2.997 58.316 61.300 0.023 0.000 1.021 65 I CB 2.118 40.146 38.000 0.046 0.000 1.259 65 I HN 0.347 nan 8.210 nan 0.000 0.427 66 P HA 0.156 nan 4.420 nan 0.000 0.268 66 P C 0.379 177.652 177.300 -0.045 0.000 1.205 66 P CA -0.301 62.781 63.100 -0.029 0.000 0.771 66 P CB 0.775 32.463 31.700 -0.020 0.000 0.858 67 R N 3.418 123.869 120.500 -0.081 0.000 2.103 67 R HA -0.237 4.103 4.340 0.000 0.000 0.242 67 R C 1.735 177.996 176.300 -0.065 0.000 1.142 67 R CA 2.131 58.147 56.100 -0.140 0.000 0.960 67 R CB -0.825 29.314 30.300 -0.269 0.000 0.858 67 R HN 0.541 nan 8.270 nan 0.000 0.439 68 A N 1.276 124.069 122.820 -0.046 0.000 1.902 68 A HA -0.140 4.180 4.320 0.000 0.000 0.217 68 A C 1.948 179.533 177.584 0.002 0.000 1.181 68 A CA 1.426 53.456 52.037 -0.011 0.000 0.623 68 A CB -0.301 18.691 19.000 -0.014 0.000 0.818 68 A HN 0.206 nan 8.150 nan 0.000 0.443 69 K N -0.098 120.297 120.400 -0.009 0.000 2.148 69 K HA 0.035 4.355 4.320 0.000 0.000 0.204 69 K C 2.190 178.773 176.600 -0.029 0.000 1.050 69 K CA 1.190 57.471 56.287 -0.011 0.000 0.942 69 K CB -0.726 31.770 32.500 -0.006 0.000 0.724 69 K HN 0.462 nan 8.250 nan 0.000 0.446 70 A N 1.637 124.440 122.820 -0.028 0.000 1.898 70 A HA -0.165 4.155 4.320 0.000 0.000 0.216 70 A C 2.067 179.654 177.584 0.005 0.000 1.181 70 A CA 1.365 53.372 52.037 -0.049 0.000 0.620 70 A CB -0.281 18.726 19.000 0.013 0.000 0.819 70 A HN 0.337 nan 8.150 nan 0.000 0.442 71 E N -0.591 119.654 120.200 0.075 0.000 2.047 71 E HA -0.223 4.127 4.350 0.000 0.000 0.191 71 E C 2.087 178.700 176.600 0.021 0.000 0.987 71 E CA 1.213 57.657 56.400 0.073 0.000 0.799 71 E CB -0.226 29.545 29.700 0.118 0.000 0.752 71 E HN 0.826 nan 8.360 nan 0.000 0.449 72 E N 1.053 121.261 120.200 0.013 0.000 2.070 72 E HA -0.256 4.094 4.350 0.000 0.000 0.197 72 E C 2.189 178.785 176.600 -0.007 0.000 1.004 72 E CA 1.433 57.835 56.400 0.003 0.000 0.805 72 E CB -0.113 29.589 29.700 0.003 0.000 0.744 72 E HN 0.188 nan 8.360 nan 0.000 0.451 73 M N 0.304 119.890 119.600 -0.024 0.000 2.132 73 M HA -0.138 4.342 4.480 0.000 0.000 0.263 73 M C 2.060 178.340 176.300 -0.033 0.000 1.065 73 M CA 1.375 56.655 55.300 -0.033 0.000 1.122 73 M CB 0.006 32.562 32.600 -0.073 0.000 1.365 73 M HN 0.198 nan 8.290 nan 0.000 0.411 74 L N 0.223 121.420 121.223 -0.044 0.000 2.156 74 L HA -0.119 4.221 4.340 0.000 0.000 0.208 74 L C 2.640 179.507 176.870 -0.005 0.000 1.095 74 L CA 1.285 56.110 54.840 -0.025 0.000 0.770 74 L CB -0.621 41.422 42.059 -0.027 0.000 0.914 74 L HN 0.505 nan 8.230 nan 0.000 0.439 75 S N -0.763 114.933 115.700 -0.006 0.000 2.507 75 S HA -0.130 4.340 4.470 0.000 0.000 0.235 75 S C 1.682 176.275 174.600 -0.012 0.000 0.988 75 S CA 0.609 58.805 58.200 -0.007 0.000 0.944 75 S CB -0.206 62.991 63.200 -0.004 0.000 0.762 75 S HN 0.415 nan 8.310 nan 0.000 0.526 76 K N 0.354 120.749 120.400 -0.008 0.000 2.379 76 K HA 0.191 4.511 4.320 0.000 0.000 0.194 76 K C 0.555 177.149 176.600 -0.009 0.000 1.031 76 K CA 0.068 56.350 56.287 -0.008 0.000 1.037 76 K CB 0.124 32.623 32.500 -0.001 0.000 0.824 76 K HN 0.392 nan 8.250 nan 0.000 0.516 77 Q N 0.804 120.603 119.800 -0.002 0.000 2.417 77 Q HA 0.018 4.358 4.340 0.000 0.000 0.241 77 Q C 1.039 177.016 176.000 -0.038 0.000 1.008 77 Q CA 0.454 56.262 55.803 0.008 0.000 0.901 77 Q CB 0.992 29.756 28.738 0.043 0.000 1.259 77 Q HN 0.325 nan 8.270 nan 0.000 0.489 78 R N -0.049 120.395 120.500 -0.094 0.000 2.308 78 R HA 0.162 4.502 4.340 0.000 0.000 0.202 78 R C -0.250 175.805 176.300 -0.408 0.000 0.898 78 R CA 0.241 56.183 56.100 -0.262 0.000 1.046 78 R CB 0.231 30.318 30.300 -0.354 0.000 1.026 78 R HN 0.454 nan 8.270 nan 0.000 0.512 79 H N 0.800 119.888 119.070 0.029 0.000 2.466 79 H HA 0.287 4.843 4.556 0.000 0.000 0.338 79 H C -0.999 174.366 175.328 0.060 0.000 1.091 79 H CA -0.973 55.099 56.048 0.040 0.000 1.207 79 H CB 1.444 31.237 29.762 0.052 0.000 1.466 79 H HN -0.011 nan 8.280 nan 0.000 0.493 80 D N 1.172 121.676 120.400 0.174 0.000 2.423 80 D HA 0.228 4.868 4.640 0.000 0.000 0.238 80 D C 1.456 177.882 176.300 0.209 0.000 1.142 80 D CA 1.677 55.790 54.000 0.188 0.000 0.884 80 D CB 0.967 41.902 40.800 0.226 0.000 1.199 80 D HN 0.913 nan 8.370 nan 0.000 0.438 81 G N 0.724 109.648 108.800 0.207 0.000 2.254 81 G HA2 -0.200 3.760 3.960 0.000 0.000 0.225 81 G HA3 -0.200 3.760 3.960 0.000 0.000 0.225 81 G C 0.516 175.565 174.900 0.249 0.000 1.003 81 G CA 0.198 45.400 45.100 0.171 0.000 0.622 81 G HN 0.889 nan 8.290 nan 0.000 0.507 82 A N 0.702 123.664 122.820 0.237 0.000 2.566 82 A HA 0.583 4.903 4.320 0.000 0.000 0.245 82 A C 0.118 177.857 177.584 0.258 0.000 1.056 82 A CA 1.294 53.469 52.037 0.229 0.000 0.757 82 A CB -0.474 18.614 19.000 0.147 0.000 0.979 82 A HN 1.898 nan 8.150 nan 0.000 0.508 83 F N 1.016 120.998 119.950 0.052 0.000 2.726 83 F HA 0.833 5.360 4.527 0.000 0.000 0.324 83 F C -1.264 174.578 175.800 0.071 0.000 1.140 83 F CA -1.861 56.155 58.000 0.027 0.000 0.964 83 F CB 1.065 40.055 39.000 -0.018 0.000 1.399 83 F HN 0.713 nan 8.300 nan 0.000 0.491 84 L N 0.201 121.354 121.223 -0.116 0.000 2.653 84 L HA 0.709 5.049 4.340 0.000 0.000 0.257 84 L C -2.042 174.959 176.870 0.218 0.000 0.969 84 L CA -1.002 53.787 54.840 -0.086 0.000 0.869 84 L CB 1.630 43.507 42.059 -0.304 0.000 1.439 84 L HN 0.643 nan 8.230 nan 0.000 0.414 85 I N 2.029 122.802 120.570 0.339 0.000 2.412 85 I HA 0.674 4.844 4.170 0.000 0.000 0.296 85 I C -0.060 176.137 176.117 0.133 0.000 0.987 85 I CA -0.246 61.230 61.300 0.293 0.000 1.180 85 I CB 1.719 39.975 38.000 0.427 0.000 1.340 85 I HN 0.947 nan 8.210 nan 0.000 0.455 86 R N 3.733 124.298 120.500 0.108 0.000 2.836 86 R HA 0.632 4.972 4.340 0.000 0.000 0.269 86 R C -1.065 175.296 176.300 0.101 0.000 1.010 86 R CA -0.936 55.170 56.100 0.010 0.000 0.930 86 R CB 1.866 32.175 30.300 0.015 0.000 1.218 86 R HN 0.402 nan 8.270 nan 0.000 0.473 87 E N 1.367 121.581 120.200 0.023 0.000 2.130 87 E HA 0.087 4.437 4.350 0.000 0.000 0.284 87 E C -0.589 175.984 176.600 -0.045 0.000 1.018 87 E CA -0.407 55.990 56.400 -0.005 0.000 0.817 87 E CB 1.644 31.347 29.700 0.005 0.000 1.078 87 E HN 0.482 nan 8.360 nan 0.000 0.396 88 S N 2.811 118.468 115.700 -0.072 0.000 2.558 88 S HA -0.070 4.400 4.470 0.000 0.000 0.288 88 S C 0.855 175.414 174.600 -0.068 0.000 1.318 88 S CA 0.235 58.397 58.200 -0.064 0.000 1.056 88 S CB 0.476 63.634 63.200 -0.070 0.000 0.853 88 S HN 0.504 nan 8.310 nan 0.000 0.505 89 E N 2.150 122.316 120.200 -0.056 0.000 2.251 89 E HA -0.026 4.324 4.350 0.000 0.000 0.194 89 E C 2.099 178.669 176.600 -0.049 0.000 0.964 89 E CA 0.771 57.143 56.400 -0.047 0.000 0.868 89 E CB -0.024 29.652 29.700 -0.039 0.000 0.828 89 E HN 0.832 nan 8.360 nan 0.000 0.481 90 S N 0.936 116.602 115.700 -0.056 0.000 2.406 90 S HA 0.057 4.527 4.470 0.000 0.000 0.228 90 S C 1.236 175.805 174.600 -0.051 0.000 1.020 90 S CA 0.470 58.639 58.200 -0.052 0.000 0.965 90 S CB 0.204 63.368 63.200 -0.059 0.000 0.798 90 S HN 0.131 nan 8.310 nan 0.000 0.488 91 A N 2.495 125.279 122.820 -0.060 0.000 2.802 91 A HA 0.686 5.006 4.320 0.000 0.000 0.344 91 A C -3.005 174.530 177.584 -0.081 0.000 1.215 91 A CA -1.798 50.201 52.037 -0.063 0.000 0.821 91 A CB 0.365 19.328 19.000 -0.062 0.000 1.099 91 A HN 0.254 nan 8.150 nan 0.000 0.479 92 P HA 0.250 nan 4.420 nan 0.000 0.262 92 P C 1.230 178.466 177.300 -0.106 0.000 1.182 92 P CA 2.177 65.227 63.100 -0.083 0.000 0.761 92 P CB 0.813 32.481 31.700 -0.054 0.000 0.795 93 G N 1.916 110.619 108.800 -0.163 0.000 2.234 93 G HA2 -0.169 3.791 3.960 0.000 0.000 0.235 93 G HA3 -0.169 3.791 3.960 0.000 0.000 0.235 93 G C -0.094 174.622 174.900 -0.307 0.000 0.997 93 G CA -0.294 44.691 45.100 -0.191 0.000 0.623 93 G HN 0.506 nan 8.290 nan 0.000 0.514 94 D N 0.034 120.264 120.400 -0.284 0.000 2.217 94 D HA 0.698 5.338 4.640 0.000 0.000 0.248 94 D C -0.158 175.915 176.300 -0.379 0.000 1.008 94 D CA -0.171 53.681 54.000 -0.246 0.000 0.914 94 D CB 0.914 41.653 40.800 -0.101 0.000 1.182 94 D HN 0.048 nan 8.370 nan 0.000 0.451 95 F N 0.098 120.098 119.950 0.082 0.000 2.458 95 F HA 0.455 4.982 4.527 0.000 0.000 0.330 95 F C 0.653 176.486 175.800 0.056 0.000 1.082 95 F CA -0.513 57.540 58.000 0.088 0.000 0.995 95 F CB 1.615 40.699 39.000 0.140 0.000 1.170 95 F HN -0.030 nan 8.300 nan 0.000 0.478 96 S N 2.457 118.301 115.700 0.240 0.000 2.513 96 S HA 0.636 5.106 4.470 0.000 0.000 0.299 96 S C -1.513 173.206 174.600 0.197 0.000 1.087 96 S CA -0.575 57.728 58.200 0.172 0.000 1.012 96 S CB 1.911 65.176 63.200 0.108 0.000 1.044 96 S HN 0.490 nan 8.310 nan 0.000 0.485 97 L N 2.812 124.159 121.223 0.206 0.000 2.287 97 L HA 0.665 5.005 4.340 0.000 0.000 0.287 97 L C -0.634 176.398 176.870 0.270 0.000 1.022 97 L CA 0.221 55.182 54.840 0.201 0.000 0.814 97 L CB 1.202 43.312 42.059 0.085 0.000 1.217 97 L HN 0.541 nan 8.230 nan 0.000 0.420 98 S N 4.112 119.950 115.700 0.230 0.000 2.449 98 S HA 0.853 5.323 4.470 0.000 0.000 0.310 98 S C -0.883 173.800 174.600 0.137 0.000 1.096 98 S CA -0.564 57.730 58.200 0.157 0.000 1.095 98 S CB 1.534 64.828 63.200 0.157 0.000 1.007 98 S HN 0.478 nan 8.310 nan 0.000 0.474 99 V N 2.721 122.693 119.914 0.095 0.000 2.925 99 V HA 0.516 4.636 4.120 0.000 0.000 0.311 99 V C -0.258 175.906 176.094 0.116 0.000 1.104 99 V CA -1.154 61.234 62.300 0.148 0.000 0.954 99 V CB 2.014 33.934 31.823 0.162 0.000 1.022 99 V HN 0.776 nan 8.190 nan 0.000 0.427 100 K N 2.455 122.939 120.400 0.141 0.000 2.234 100 K HA 0.567 4.887 4.320 0.000 0.000 0.282 100 K C -1.793 174.950 176.600 0.238 0.000 1.039 100 K CA -0.284 56.084 56.287 0.134 0.000 0.928 100 K CB 0.767 33.326 32.500 0.098 0.000 1.039 100 K HN 0.606 nan 8.250 nan 0.000 0.470 101 F N 4.679 124.647 119.950 0.031 0.000 3.051 101 F HA 0.324 4.851 4.527 -0.000 0.000 0.363 101 F C 0.092 175.904 175.800 0.019 0.000 1.257 101 F CA 0.592 58.612 58.000 0.035 0.000 1.126 101 F CB 0.855 39.885 39.000 0.050 0.000 1.476 101 F HN 0.884 nan 8.300 nan 0.000 0.576 102 G N 5.291 113.762 108.800 -0.547 0.000 2.561 102 G HA2 -0.347 3.613 3.960 0.000 0.000 0.289 102 G HA3 -0.347 3.613 3.960 0.000 0.000 0.289 102 G C 0.338 175.120 174.900 -0.198 0.000 1.169 102 G CA 0.347 45.175 45.100 -0.453 0.000 0.980 102 G HN 0.663 nan 8.290 nan 0.000 0.550 103 N N 2.688 121.302 118.700 -0.143 0.000 2.279 103 N HA 0.273 5.013 4.740 0.000 0.000 0.226 103 N C -0.628 174.864 175.510 -0.031 0.000 1.126 103 N CA 0.480 53.487 53.050 -0.071 0.000 0.846 103 N CB 0.418 38.870 38.487 -0.058 0.000 1.050 103 N HN 0.471 nan 8.380 nan 0.000 0.502 104 D N -0.457 119.935 120.400 -0.013 0.000 2.531 104 D HA 0.418 5.058 4.640 0.000 0.000 0.244 104 D C -0.494 175.828 176.300 0.036 0.000 1.090 104 D CA -0.436 53.581 54.000 0.029 0.000 0.989 104 D CB 2.721 43.564 40.800 0.072 0.000 1.433 104 D HN -0.325 nan 8.370 nan 0.000 0.492 105 V N 1.407 121.319 119.914 -0.002 0.000 2.483 105 V HA 0.320 4.440 4.120 0.000 0.000 0.297 105 V C -0.371 175.593 176.094 -0.217 0.000 1.027 105 V CA -0.732 61.519 62.300 -0.082 0.000 0.855 105 V CB 1.666 33.426 31.823 -0.105 0.000 0.995 105 V HN 0.331 nan 8.190 nan 0.000 0.424 106 Q N 3.615 123.312 119.800 -0.172 0.000 2.235 106 Q HA 0.571 4.911 4.340 0.000 0.000 0.256 106 Q C -1.140 174.649 176.000 -0.353 0.000 0.951 106 Q CA -0.749 54.934 55.803 -0.199 0.000 0.890 106 Q CB 1.994 30.747 28.738 0.025 0.000 1.279 106 Q HN 0.683 nan 8.270 nan 0.000 0.444 107 H N 1.557 120.596 119.070 -0.053 0.000 2.547 107 H HA 0.405 4.961 4.556 0.000 0.000 0.342 107 H C -1.147 174.081 175.328 -0.166 0.000 1.048 107 H CA -0.356 55.693 56.048 0.002 0.000 1.204 107 H CB 0.758 30.505 29.762 -0.026 0.000 1.493 107 H HN 0.444 nan 8.280 nan 0.000 0.511 108 F N 1.253 121.230 119.950 0.045 0.000 2.520 108 F HA 0.284 4.811 4.527 0.000 0.000 0.322 108 F C 0.609 176.374 175.800 -0.057 0.000 1.103 108 F CA -0.878 57.083 58.000 -0.065 0.000 0.926 108 F CB 1.934 40.856 39.000 -0.130 0.000 1.154 108 F HN 0.250 nan 8.300 nan 0.000 0.453 109 K N 2.430 122.857 120.400 0.045 0.000 2.234 109 K HA 0.534 4.854 4.320 0.000 0.000 0.282 109 K C -1.100 175.486 176.600 -0.024 0.000 1.039 109 K CA -0.428 55.863 56.287 0.006 0.000 0.928 109 K CB 1.006 33.474 32.500 -0.054 0.000 1.039 109 K HN 0.515 nan 8.250 nan 0.000 0.470 110 V N 6.683 126.615 119.914 0.029 0.000 2.427 110 V HA 0.130 4.250 4.120 0.000 0.000 0.268 110 V C 0.326 176.358 176.094 -0.103 0.000 1.046 110 V CA -0.381 61.922 62.300 0.005 0.000 0.970 110 V CB 0.376 32.301 31.823 0.169 0.000 1.001 110 V HN 0.679 nan 8.190 nan 0.000 0.476 111 L N 6.465 127.458 121.223 -0.384 0.000 2.399 111 L HA 0.691 5.031 4.340 0.000 0.000 0.265 111 L C 0.273 176.638 176.870 -0.841 0.000 1.089 111 L CA -0.728 53.714 54.840 -0.663 0.000 0.802 111 L CB 0.847 42.325 42.059 -0.969 0.000 1.180 111 L HN 0.514 nan 8.230 nan 0.000 0.454 112 R N 0.651 120.837 120.500 -0.524 0.000 2.837 112 R HA 0.516 4.856 4.340 0.000 0.000 0.271 112 R C -1.402 174.955 176.300 0.094 0.000 0.993 112 R CA -0.924 55.040 56.100 -0.227 0.000 0.931 112 R CB 1.802 32.003 30.300 -0.165 0.000 1.206 112 R HN 0.704 nan 8.270 nan 0.000 0.474 113 D N -1.608 118.926 120.400 0.224 0.000 2.553 113 D HA 0.281 4.921 4.640 0.000 0.000 0.249 113 D C 1.050 177.392 176.300 0.071 0.000 1.062 113 D CA -0.663 53.458 54.000 0.203 0.000 1.085 113 D CB 0.122 41.046 40.800 0.207 0.000 1.350 113 D HN 0.419 nan 8.370 nan 0.000 0.575 114 G N -0.732 108.097 108.800 0.048 0.000 2.462 114 G HA2 -0.109 3.851 3.960 0.000 0.000 0.220 114 G HA3 -0.109 3.851 3.960 0.000 0.000 0.220 114 G C 1.203 176.110 174.900 0.011 0.000 1.121 114 G CA 1.054 46.167 45.100 0.021 0.000 0.758 114 G HN 0.662 nan 8.290 nan 0.000 0.559 115 A N -0.576 122.252 122.820 0.014 0.000 2.208 115 A HA 0.473 4.793 4.320 0.000 0.000 0.209 115 A C 2.010 179.590 177.584 -0.007 0.000 1.161 115 A CA 1.272 53.313 52.037 0.006 0.000 0.782 115 A CB -0.305 18.700 19.000 0.008 0.000 0.816 115 A HN 1.583 nan 8.150 nan 0.000 0.477 116 G N -0.700 108.084 108.800 -0.027 0.000 2.141 116 G HA2 -0.209 3.751 3.960 0.000 0.000 0.242 116 G HA3 -0.209 3.751 3.960 0.000 0.000 0.242 116 G C 0.123 174.900 174.900 -0.206 0.000 0.982 116 G CA 0.266 45.301 45.100 -0.108 0.000 0.662 116 G HN 0.367 nan 8.290 nan 0.000 0.527 117 K N -0.447 119.919 120.400 -0.057 0.000 2.180 117 K HA 0.526 4.846 4.320 0.000 0.000 0.251 117 K C -0.135 176.451 176.600 -0.023 0.000 1.014 117 K CA -0.180 56.124 56.287 0.029 0.000 0.913 117 K CB 0.350 32.944 32.500 0.157 0.000 1.008 117 K HN 0.261 nan 8.250 nan 0.000 0.490 118 Y N 0.792 121.232 120.300 0.233 0.000 2.377 118 Y HA 0.463 5.013 4.550 0.000 0.000 0.339 118 Y C -0.089 175.971 175.900 0.267 0.000 1.011 118 Y CA -0.748 57.430 58.100 0.130 0.000 1.093 118 Y CB 1.157 39.646 38.460 0.048 0.000 1.201 118 Y HN 0.490 nan 8.280 nan 0.000 0.455 119 F N -0.794 119.248 119.950 0.153 0.000 2.719 119 F HA 0.524 5.051 4.527 0.000 0.000 0.309 119 F C -1.244 174.564 175.800 0.012 0.000 1.138 119 F CA -1.324 56.722 58.000 0.078 0.000 0.943 119 F CB 0.761 39.804 39.000 0.071 0.000 1.304 119 F HN 0.278 nan 8.300 nan 0.000 0.445 120 L N -0.783 120.515 121.223 0.125 0.000 2.425 120 L HA 0.328 4.668 4.340 0.000 0.000 0.215 120 L C -0.728 175.969 176.870 -0.289 0.000 1.065 120 L CA 0.413 55.136 54.840 -0.195 0.000 0.842 120 L CB 0.306 42.192 42.059 -0.288 0.000 1.033 120 L HN 0.614 nan 8.230 nan 0.000 0.474 121 W N -0.883 120.604 121.300 0.312 0.000 3.031 121 W HA 0.503 5.163 4.660 0.000 0.000 0.337 121 W C -0.775 175.854 176.519 0.185 0.000 1.187 121 W CA -0.953 56.538 57.345 0.243 0.000 1.166 121 W CB 1.434 30.996 29.460 0.171 0.000 1.437 121 W HN -0.408 nan 8.180 nan 0.000 0.551 122 V N 0.517 120.625 119.914 0.324 0.000 2.348 122 V HA 0.474 4.594 4.120 0.000 0.000 0.270 122 V C -0.520 175.493 176.094 -0.135 0.000 1.037 122 V CA -0.823 61.491 62.300 0.024 0.000 0.872 122 V CB 0.460 32.284 31.823 0.002 0.000 1.002 122 V HN 0.390 nan 8.190 nan 0.000 0.464 123 V N 6.292 126.076 119.914 -0.216 0.000 2.071 123 V HA 0.379 4.499 4.120 0.000 0.000 0.254 123 V C 0.405 176.048 176.094 -0.751 0.000 1.456 123 V CA 0.015 62.032 62.300 -0.470 0.000 1.383 123 V CB -1.133 30.601 31.823 -0.148 0.000 1.433 123 V HN 0.849 nan 8.190 nan 0.000 0.499 124 K N 2.311 122.106 120.400 -1.008 0.000 2.385 124 K HA 0.765 5.085 4.320 0.000 0.000 0.248 124 K C -1.054 174.772 176.600 -1.291 0.000 0.955 124 K CA -0.542 55.210 56.287 -0.892 0.000 0.816 124 K CB 2.805 35.062 32.500 -0.404 0.000 1.250 124 K HN 0.230 nan 8.250 nan 0.000 0.434 125 F N -0.018 119.889 119.950 -0.072 0.000 2.613 125 F HA 0.366 4.893 4.527 0.000 0.000 0.314 125 F C 1.109 176.891 175.800 -0.030 0.000 1.075 125 F CA -0.959 57.006 58.000 -0.059 0.000 0.945 125 F CB 1.162 40.133 39.000 -0.048 0.000 1.310 125 F HN 0.329 nan 8.300 nan 0.000 0.467 126 N N 0.291 119.095 118.700 0.173 0.000 2.270 126 N HA 0.110 4.850 4.740 0.000 0.000 0.198 126 N C -0.628 174.933 175.510 0.085 0.000 1.117 126 N CA 0.231 53.336 53.050 0.091 0.000 0.845 126 N CB 0.546 39.069 38.487 0.060 0.000 0.980 126 N HN 0.607 nan 8.380 nan 0.000 0.486 127 S N -1.774 113.994 115.700 0.113 0.000 2.595 127 S HA 0.320 4.790 4.470 0.000 0.000 0.270 127 S C 0.489 175.120 174.600 0.052 0.000 1.145 127 S CA -0.770 57.469 58.200 0.065 0.000 0.825 127 S CB 0.562 63.785 63.200 0.038 0.000 1.107 127 S HN -0.074 nan 8.310 nan 0.000 0.461 128 L N 1.050 122.289 121.223 0.027 0.000 2.141 128 L HA -0.077 4.263 4.340 0.000 0.000 0.209 128 L C 2.129 178.982 176.870 -0.029 0.000 1.094 128 L CA 1.393 56.237 54.840 0.008 0.000 0.763 128 L CB -0.805 41.258 42.059 0.007 0.000 0.908 128 L HN 0.694 nan 8.230 nan 0.000 0.437 129 N N -0.043 118.640 118.700 -0.029 0.000 2.142 129 N HA -0.166 4.574 4.740 0.000 0.000 0.186 129 N C 1.721 177.171 175.510 -0.099 0.000 1.023 129 N CA 1.014 54.035 53.050 -0.048 0.000 0.852 129 N CB -0.002 38.469 38.487 -0.027 0.000 0.998 129 N HN 0.295 nan 8.380 nan 0.000 0.424 130 E N 0.428 120.563 120.200 -0.107 0.000 2.077 130 E HA -0.171 4.179 4.350 0.000 0.000 0.193 130 E C 1.916 178.140 176.600 -0.628 0.000 0.989 130 E CA 0.606 56.882 56.400 -0.207 0.000 0.800 130 E CB -0.093 29.595 29.700 -0.020 0.000 0.746 130 E HN 0.334 nan 8.360 nan 0.000 0.452 131 L N 0.519 121.394 121.223 -0.579 0.000 2.005 131 L HA -0.177 4.163 4.340 0.000 0.000 0.207 131 L C 2.348 179.070 176.870 -0.247 0.000 1.072 131 L CA 1.018 55.462 54.840 -0.660 0.000 0.744 131 L CB -0.193 41.816 42.059 -0.083 0.000 0.895 131 L HN 0.003 nan 8.230 nan 0.000 0.433 132 V N 0.316 120.160 119.914 -0.116 0.000 2.282 132 V HA -0.354 3.766 4.120 0.000 0.000 0.249 132 V C 2.257 178.324 176.094 -0.046 0.000 1.057 132 V CA 2.309 64.587 62.300 -0.036 0.000 1.032 132 V CB -0.694 31.110 31.823 -0.032 0.000 0.645 132 V HN 0.548 nan 8.190 nan 0.000 0.447 133 D N -1.656 118.685 120.400 -0.098 0.000 2.144 133 D HA -0.183 4.457 4.640 0.000 0.000 0.200 133 D C 1.942 178.179 176.300 -0.105 0.000 0.978 133 D CA 1.386 55.334 54.000 -0.087 0.000 0.833 133 D CB -0.046 40.705 40.800 -0.082 0.000 0.961 133 D HN 0.585 nan 8.370 nan 0.000 0.470 134 Y N 0.975 121.078 120.300 -0.329 0.000 2.163 134 Y HA -0.164 4.386 4.550 0.000 0.000 0.288 134 Y C 1.520 177.255 175.900 -0.275 0.000 1.136 134 Y CA 1.603 59.491 58.100 -0.354 0.000 1.147 134 Y CB -0.394 37.708 38.460 -0.596 0.000 0.987 134 Y HN 0.054 nan 8.280 nan 0.000 0.509 135 H N -0.026 119.039 119.070 -0.008 0.000 2.682 135 H HA 0.144 4.700 4.556 0.000 0.000 0.293 135 H C 1.435 176.787 175.328 0.039 0.000 1.080 135 H CA 0.226 56.289 56.048 0.024 0.000 1.189 135 H CB -0.051 29.743 29.762 0.054 0.000 1.311 135 H HN 0.274 nan 8.280 nan 0.000 0.599 136 R N -0.884 119.637 120.500 0.035 0.000 2.282 136 R HA 0.063 4.403 4.340 0.000 0.000 0.195 136 R C 1.042 177.352 176.300 0.018 0.000 0.909 136 R CA 0.951 57.081 56.100 0.051 0.000 1.039 136 R CB 0.665 30.946 30.300 -0.032 0.000 1.015 136 R HN 0.241 nan 8.270 nan 0.000 0.513 137 S N -1.375 114.280 115.700 -0.074 0.000 2.819 137 S HA 0.210 4.681 4.470 0.000 0.000 0.249 137 S C 0.052 174.668 174.600 0.027 0.000 1.030 137 S CA -0.475 57.585 58.200 -0.233 0.000 1.052 137 S CB 1.127 64.126 63.200 -0.334 0.000 1.017 137 S HN -0.136 nan 8.310 nan 0.000 0.576 138 T N 1.926 116.614 114.554 0.223 0.000 2.991 138 T HA 0.480 4.830 4.350 0.000 0.000 0.303 138 T C -0.529 174.288 174.700 0.195 0.000 1.015 138 T CA -0.391 61.813 62.100 0.174 0.000 1.007 138 T CB 1.799 70.521 68.868 -0.245 0.000 1.034 138 T HN 0.243 nan 8.240 nan 0.000 0.446 139 S N 1.431 117.062 115.700 -0.115 0.000 2.558 139 S HA 0.062 4.532 4.470 0.000 0.000 0.287 139 S C 1.681 176.333 174.600 0.086 0.000 1.321 139 S CA -0.122 57.904 58.200 -0.291 0.000 1.048 139 S CB 0.253 63.222 63.200 -0.385 0.000 0.844 139 S HN 0.683 nan 8.310 nan 0.000 0.512 140 V N 1.972 121.836 119.914 -0.083 0.000 3.541 140 V HA 0.329 4.449 4.120 0.000 0.000 0.267 140 V C 0.750 176.757 176.094 -0.146 0.000 1.213 140 V CA 0.571 62.723 62.300 -0.247 0.000 1.149 140 V CB -0.333 31.317 31.823 -0.287 0.000 0.822 140 V HN 0.618 nan 8.190 nan 0.000 0.462 141 S N -0.073 115.563 115.700 -0.106 0.000 2.513 141 S HA 0.512 4.982 4.470 0.000 0.000 0.299 141 S C 0.698 175.268 174.600 -0.050 0.000 1.087 141 S CA -0.618 57.536 58.200 -0.076 0.000 1.012 141 S CB 2.139 65.287 63.200 -0.085 0.000 1.044 141 S HN 0.442 nan 8.310 nan 0.000 0.485 142 R N 3.419 123.903 120.500 -0.026 0.000 2.073 142 R HA 0.080 4.420 4.340 0.000 0.000 0.229 142 R C 1.152 177.441 176.300 -0.018 0.000 1.120 142 R CA 1.859 57.954 56.100 -0.009 0.000 0.967 142 R CB -0.308 29.993 30.300 0.001 0.000 0.862 142 R HN 0.802 nan 8.270 nan 0.000 0.436 143 N N -0.715 117.971 118.700 -0.024 0.000 2.373 143 N HA -0.002 4.738 4.740 0.000 0.000 0.181 143 N C -0.359 175.131 175.510 -0.033 0.000 1.082 143 N CA 0.122 53.159 53.050 -0.022 0.000 0.885 143 N CB 0.537 39.014 38.487 -0.016 0.000 0.977 143 N HN 0.217 nan 8.380 nan 0.000 0.462 144 Q N 0.308 120.076 119.800 -0.053 0.000 2.345 144 Q HA 0.274 4.614 4.340 0.000 0.000 0.275 144 Q C -1.325 174.601 176.000 -0.122 0.000 1.063 144 Q CA -0.535 55.227 55.803 -0.069 0.000 0.819 144 Q CB 2.345 31.046 28.738 -0.061 0.000 1.356 144 Q HN 0.050 nan 8.270 nan 0.000 0.418 145 Q N 2.112 121.825 119.800 -0.145 0.000 2.337 145 Q HA 0.402 4.742 4.340 0.000 0.000 0.255 145 Q C -0.904 174.874 176.000 -0.370 0.000 0.997 145 Q CA 0.194 55.819 55.803 -0.297 0.000 0.925 145 Q CB 0.547 29.167 28.738 -0.196 0.000 1.212 145 Q HN 0.440 nan 8.270 nan 0.000 0.436 146 I N 3.605 123.871 120.570 -0.507 0.000 2.503 146 I HA 0.287 4.457 4.170 0.000 0.000 0.282 146 I C -1.033 174.830 176.117 -0.424 0.000 1.059 146 I CA -0.623 60.468 61.300 -0.349 0.000 1.081 146 I CB 0.812 38.705 38.000 -0.178 0.000 1.210 146 I HN 0.388 nan 8.210 nan 0.000 0.450 147 F N 5.645 125.596 119.950 0.002 0.000 2.408 147 F HA 0.439 4.966 4.527 -0.000 0.000 0.344 147 F C 0.480 176.277 175.800 -0.004 0.000 1.112 147 F CA -0.698 57.302 58.000 -0.000 0.000 1.096 147 F CB 0.985 39.971 39.000 -0.024 0.000 1.129 147 F HN 0.180 nan 8.300 nan 0.000 0.486 148 L N 5.034 126.355 121.223 0.163 0.000 2.462 148 L HA 0.279 4.619 4.340 0.000 0.000 0.272 148 L C 0.254 177.166 176.870 0.070 0.000 1.166 148 L CA 0.217 55.108 54.840 0.085 0.000 0.880 148 L CB 0.145 42.244 42.059 0.068 0.000 1.142 148 L HN 0.614 nan 8.230 nan 0.000 0.473 149 R N 1.725 122.251 120.500 0.044 0.000 2.686 149 R HA 0.330 4.670 4.340 0.000 0.000 0.286 149 R C -1.170 175.139 176.300 0.014 0.000 0.969 149 R CA -1.089 55.028 56.100 0.028 0.000 0.898 149 R CB 2.012 32.330 30.300 0.030 0.000 1.183 149 R HN 0.524 nan 8.270 nan 0.000 0.456 150 D N 1.596 122.000 120.400 0.006 0.000 2.424 150 D HA 0.100 4.740 4.640 0.000 0.000 0.244 150 D C 0.200 176.501 176.300 0.001 0.000 1.134 150 D CA 0.171 54.172 54.000 0.001 0.000 0.881 150 D CB 0.725 41.524 40.800 -0.003 0.000 1.191 150 D HN 0.227 nan 8.370 nan 0.000 0.445 151 I N 2.712 123.282 120.570 -0.000 0.000 2.752 151 I HA -0.044 4.126 4.170 0.000 0.000 0.289 151 I C 1.194 177.310 176.117 -0.001 0.000 1.197 151 I CA 0.580 61.879 61.300 -0.001 0.000 1.432 151 I CB 0.107 38.105 38.000 -0.002 0.000 1.359 151 I HN 0.473 nan 8.210 nan 0.000 0.571 152 E N 0.000 120.200 120.200 -0.001 0.000 2.725 152 E HA 0.000 4.350 4.350 0.000 0.000 0.291 152 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 152 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440