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 1n13_1_F DATA FIRST_RESID 54 DATA SEQUENCE IMPPEAEIVP LPKLPMGALV PTAYGYIISD VPGETISAAI SVAIPKDKSL DATA SEQUENCE CGLIMEYEGK CSKKEAEKTV REMAKIGFEM RGWELDRIES IAVEHTVEKL DATA SEQUENCE GCAFAAAALW YK 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 54 I HA 0.000 nan 4.170 nan 0.000 0.288 54 I C 0.000 176.160 176.117 0.072 0.000 1.063 54 I CA 0.000 61.344 61.300 0.074 0.000 1.566 54 I CB 0.000 38.042 38.000 0.070 0.000 1.214 55 M N 7.692 127.347 119.600 0.091 0.000 2.120 55 M HA 0.446 4.930 4.480 0.007 0.000 0.354 55 M C -2.384 173.957 176.300 0.068 0.000 1.287 55 M CA -0.995 54.348 55.300 0.070 0.000 1.103 55 M CB 1.196 33.844 32.600 0.079 0.000 1.623 55 M HN 0.151 nan 8.290 nan 0.000 0.471 56 P HA 0.163 nan 4.420 nan 0.000 0.267 56 P C -2.581 174.734 177.300 0.024 0.000 1.200 56 P CA -0.525 62.589 63.100 0.024 0.000 0.772 56 P CB -0.238 31.456 31.700 -0.009 0.000 0.855 57 P HA -0.069 nan 4.420 nan 0.000 0.265 57 P C 0.224 177.523 177.300 -0.002 0.000 1.187 57 P CA 0.958 64.061 63.100 0.004 0.000 0.766 57 P CB 0.068 31.758 31.700 -0.017 0.000 0.820 58 E N -1.599 118.601 120.200 -0.001 0.000 3.916 58 E HA -0.242 4.112 4.350 0.007 0.000 0.331 58 E C 0.340 176.939 176.600 -0.000 0.000 0.729 58 E CA 1.320 57.719 56.400 -0.003 0.000 1.222 58 E CB -2.044 27.651 29.700 -0.008 0.000 1.633 58 E HN 0.636 nan 8.360 nan 0.000 0.437 59 A N 1.180 124.001 122.820 0.002 0.000 2.445 59 A HA 0.282 4.606 4.320 0.007 0.000 0.242 59 A C 0.415 178.003 177.584 0.007 0.000 1.075 59 A CA 0.371 52.406 52.037 -0.003 0.000 0.777 59 A CB 0.423 19.419 19.000 -0.007 0.000 1.013 59 A HN 0.188 nan 8.150 nan 0.000 0.493 60 E N 1.528 121.732 120.200 0.008 0.000 2.195 60 E HA 0.445 4.799 4.350 0.007 0.000 0.271 60 E C -0.908 175.705 176.600 0.022 0.000 0.923 60 E CA -0.733 55.676 56.400 0.015 0.000 0.790 60 E CB 0.822 30.532 29.700 0.017 0.000 1.155 60 E HN 0.550 nan 8.360 nan 0.000 0.402 61 I N 5.252 125.835 120.570 0.021 0.000 2.396 61 I HA 0.133 4.307 4.170 0.007 0.000 0.289 61 I C 0.240 176.374 176.117 0.028 0.000 1.056 61 I CA -0.163 61.151 61.300 0.024 0.000 1.365 61 I CB 0.375 38.385 38.000 0.017 0.000 1.407 61 I HN 0.336 nan 8.210 nan 0.000 0.509 62 V N 5.351 125.288 119.914 0.038 0.000 3.078 62 V HA 0.685 4.808 4.120 0.007 0.000 0.311 62 V C -2.651 173.468 176.094 0.042 0.000 1.138 62 V CA -1.961 60.364 62.300 0.042 0.000 1.007 62 V CB 1.324 33.181 31.823 0.056 0.000 1.045 62 V HN 0.530 nan 8.190 nan 0.000 0.432 63 P HA 0.359 nan 4.420 nan 0.000 0.269 63 P C -0.504 176.818 177.300 0.036 0.000 1.209 63 P CA -0.365 62.753 63.100 0.031 0.000 0.776 63 P CB 0.345 32.061 31.700 0.026 0.000 0.876 64 L N 4.868 126.106 121.223 0.025 0.000 2.628 64 L HA 0.100 4.444 4.340 0.007 0.000 0.274 64 L C -1.947 174.928 176.870 0.007 0.000 1.209 64 L CA -0.580 54.266 54.840 0.011 0.000 0.930 64 L CB -0.790 41.263 42.059 -0.009 0.000 1.183 64 L HN 0.372 nan 8.230 nan 0.000 0.492 65 P HA 0.205 nan 4.420 nan 0.000 0.277 65 P C -1.306 175.978 177.300 -0.027 0.000 1.271 65 P CA -0.575 62.547 63.100 0.037 0.000 0.795 65 P CB 0.403 32.187 31.700 0.141 0.000 1.101 66 K N 0.838 121.239 120.400 0.002 0.000 2.338 66 K HA 0.251 4.575 4.320 0.007 0.000 0.290 66 K C -0.353 176.212 176.600 -0.060 0.000 1.069 66 K CA -0.028 56.244 56.287 -0.024 0.000 0.941 66 K CB -0.260 32.246 32.500 0.009 0.000 1.023 66 K HN 0.318 nan 8.250 nan 0.000 0.477 67 L N 5.227 126.358 121.223 -0.153 0.000 2.307 67 L HA 0.360 4.704 4.340 0.007 0.000 0.282 67 L C -1.911 174.877 176.870 -0.136 0.000 1.051 67 L CA -2.407 52.277 54.840 -0.261 0.000 0.804 67 L CB 0.693 42.480 42.059 -0.454 0.000 1.197 67 L HN 0.366 nan 8.230 nan 0.000 0.431 68 P HA 0.173 nan 4.420 nan 0.000 0.271 68 P C -0.362 176.910 177.300 -0.045 0.000 1.216 68 P CA -0.151 62.942 63.100 -0.012 0.000 0.771 68 P CB 0.492 32.229 31.700 0.062 0.000 0.864 69 M N 1.878 121.457 119.600 -0.034 0.000 2.252 69 M HA 0.159 4.643 4.480 0.007 0.000 0.348 69 M C 1.447 177.731 176.300 -0.027 0.000 1.334 69 M CA 1.214 56.490 55.300 -0.041 0.000 1.071 69 M CB -0.312 32.269 32.600 -0.033 0.000 1.763 69 M HN 0.824 nan 8.290 nan 0.000 0.452 70 G N 1.734 110.512 108.800 -0.036 0.000 2.176 70 G HA2 -0.200 3.764 3.960 0.007 0.000 0.253 70 G HA3 -0.200 3.764 3.960 0.007 0.000 0.253 70 G C 0.249 175.151 174.900 0.004 0.000 0.979 70 G CA 0.008 45.098 45.100 -0.016 0.000 0.641 70 G HN 1.081 nan 8.290 nan 0.000 0.530 71 A N -0.037 122.779 122.820 -0.008 0.000 2.520 71 A HA 0.555 4.879 4.320 0.007 0.000 0.235 71 A C 0.707 178.330 177.584 0.064 0.000 1.065 71 A CA 0.398 52.462 52.037 0.045 0.000 0.764 71 A CB 0.213 19.178 19.000 -0.058 0.000 1.002 71 A HN 0.971 nan 8.150 nan 0.000 0.502 72 L N 3.041 124.365 121.223 0.168 0.000 2.282 72 L HA 0.293 4.637 4.340 0.007 0.000 0.287 72 L C -0.735 176.303 176.870 0.280 0.000 1.075 72 L CA -0.412 54.530 54.840 0.170 0.000 0.839 72 L CB 0.725 42.878 42.059 0.157 0.000 1.219 72 L HN 0.413 nan 8.230 nan 0.000 0.434 73 V N 4.791 124.817 119.914 0.186 0.000 2.328 73 V HA 0.303 4.427 4.120 0.007 0.000 0.278 73 V C -2.022 174.200 176.094 0.214 0.000 1.021 73 V CA -1.783 60.657 62.300 0.233 0.000 0.838 73 V CB 1.233 33.066 31.823 0.017 0.000 0.999 73 V HN 0.557 nan 8.190 nan 0.000 0.447 74 P HA 0.314 nan 4.420 nan 0.000 0.271 74 P C -0.403 176.999 177.300 0.170 0.000 1.233 74 P CA 0.327 63.536 63.100 0.181 0.000 0.764 74 P CB 0.362 32.157 31.700 0.157 0.000 0.825 75 T N 1.906 116.567 114.554 0.179 0.000 2.916 75 T HA 0.651 5.005 4.350 0.007 0.000 0.298 75 T C -0.736 174.087 174.700 0.206 0.000 1.031 75 T CA -0.538 61.688 62.100 0.209 0.000 0.993 75 T CB 1.828 70.867 68.868 0.285 0.000 1.045 75 T HN 0.264 nan 8.240 nan 0.000 0.454 76 A N 3.045 125.951 122.820 0.143 0.000 2.292 76 A HA 0.854 5.178 4.320 0.007 0.000 0.319 76 A C -1.030 176.621 177.584 0.112 0.000 1.206 76 A CA -0.626 51.444 52.037 0.056 0.000 0.835 76 A CB 0.121 19.139 19.000 0.029 0.000 1.164 76 A HN 0.912 nan 8.150 nan 0.000 0.505 77 Y N -0.373 119.927 120.300 0.000 0.000 2.609 77 Y HA 0.784 5.321 4.550 -0.021 0.000 0.336 77 Y C -0.114 175.783 175.900 -0.005 0.000 1.129 77 Y CA -0.974 57.074 58.100 -0.087 0.000 1.040 77 Y CB 0.888 39.281 38.460 -0.112 0.000 1.310 77 Y HN 0.864 nan 8.280 nan 0.000 0.460 78 G N 1.063 109.953 108.800 0.150 0.000 2.542 78 G HA2 0.616 4.580 3.960 0.007 0.000 0.311 78 G HA3 0.616 4.580 3.960 0.007 0.000 0.311 78 G C -2.189 172.880 174.900 0.283 0.000 1.298 78 G CA -0.996 44.191 45.100 0.145 0.000 0.973 78 G HN 1.190 nan 8.290 nan 0.000 0.487 79 Y N -0.006 120.372 120.300 0.132 0.000 2.624 79 Y HA 0.804 5.373 4.550 0.032 0.000 0.334 79 Y C -1.671 174.271 175.900 0.070 0.000 1.155 79 Y CA -1.645 56.552 58.100 0.161 0.000 1.046 79 Y CB 1.816 40.475 38.460 0.332 0.000 1.316 79 Y HN 0.687 nan 8.280 nan 0.000 0.457 80 I N 3.525 124.071 120.570 -0.041 0.000 2.692 80 I HA 0.615 4.789 4.170 0.007 0.000 0.293 80 I C -1.976 174.156 176.117 0.026 0.000 1.200 80 I CA -1.017 60.190 61.300 -0.155 0.000 1.036 80 I CB 1.818 39.735 38.000 -0.137 0.000 1.258 80 I HN 0.761 nan 8.210 nan 0.000 0.421 81 I N 6.002 126.582 120.570 0.018 0.000 2.465 81 I HA 0.464 4.638 4.170 0.007 0.000 0.291 81 I C -0.502 175.632 176.117 0.027 0.000 1.014 81 I CA -0.467 60.869 61.300 0.061 0.000 1.093 81 I CB 2.050 40.119 38.000 0.114 0.000 1.267 81 I HN 0.506 nan 8.210 nan 0.000 0.431 82 S N 3.189 118.911 115.700 0.036 0.000 2.541 82 S HA 0.414 4.888 4.470 0.007 0.000 0.280 82 S C -0.669 173.956 174.600 0.041 0.000 1.112 82 S CA -0.686 57.534 58.200 0.034 0.000 0.925 82 S CB 1.433 64.656 63.200 0.038 0.000 1.067 82 S HN 0.720 nan 8.310 nan 0.000 0.479 83 D N 2.371 122.789 120.400 0.031 0.000 2.538 83 D HA 0.177 4.821 4.640 0.007 0.000 0.231 83 D C -0.254 176.062 176.300 0.027 0.000 1.229 83 D CA -0.127 53.891 54.000 0.030 0.000 0.828 83 D CB 0.074 40.887 40.800 0.023 0.000 1.035 83 D HN 0.222 nan 8.370 nan 0.000 0.495 84 V N 1.739 121.669 119.914 0.028 0.000 2.334 84 V HA 0.315 4.439 4.120 0.007 0.000 0.267 84 V C -2.188 173.920 176.094 0.024 0.000 1.040 84 V CA -1.674 60.639 62.300 0.021 0.000 0.866 84 V CB 1.136 32.969 31.823 0.017 0.000 1.019 84 V HN -0.050 nan 8.190 nan 0.000 0.468 85 P HA 0.159 nan 4.420 nan 0.000 0.264 85 P C 1.093 178.397 177.300 0.008 0.000 1.183 85 P CA 1.411 64.519 63.100 0.014 0.000 0.763 85 P CB 0.609 32.315 31.700 0.010 0.000 0.807 86 G N 1.699 110.499 108.800 0.000 0.000 2.205 86 G HA2 -0.300 3.664 3.960 0.007 0.000 0.261 86 G HA3 -0.300 3.664 3.960 0.007 0.000 0.261 86 G C 0.229 175.127 174.900 -0.003 0.000 0.980 86 G CA 0.081 45.176 45.100 -0.008 0.000 0.632 86 G HN 0.629 nan 8.290 nan 0.000 0.533 87 E N 1.199 121.405 120.200 0.009 0.000 2.316 87 E HA 0.475 4.829 4.350 0.007 0.000 0.275 87 E C -0.110 176.503 176.600 0.021 0.000 1.029 87 E CA -0.040 56.369 56.400 0.016 0.000 0.871 87 E CB 0.378 30.091 29.700 0.022 0.000 1.022 87 E HN 0.126 nan 8.360 nan 0.000 0.418 88 T N 6.022 120.587 114.554 0.019 0.000 2.743 88 T HA 0.379 4.733 4.350 0.007 0.000 0.293 88 T C 0.078 174.804 174.700 0.044 0.000 0.945 88 T CA -0.450 61.666 62.100 0.026 0.000 1.030 88 T CB -0.017 68.861 68.868 0.017 0.000 0.912 88 T HN 0.433 nan 8.240 nan 0.000 0.483 89 I N 0.444 121.058 120.570 0.072 0.000 2.740 89 I HA 0.899 5.073 4.170 0.007 0.000 0.303 89 I C -0.211 175.952 176.117 0.077 0.000 1.044 89 I CA -0.978 60.360 61.300 0.063 0.000 1.064 89 I CB 2.439 40.478 38.000 0.065 0.000 1.249 89 I HN 0.615 nan 8.210 nan 0.000 0.433 90 S N 3.058 118.787 115.700 0.049 0.000 2.588 90 S HA 0.962 5.436 4.470 0.007 0.000 0.275 90 S C -0.839 173.780 174.600 0.032 0.000 1.130 90 S CA -0.640 57.598 58.200 0.063 0.000 0.855 90 S CB 1.908 65.157 63.200 0.081 0.000 1.116 90 S HN 1.327 nan 8.310 nan 0.000 0.472 91 A N 0.355 123.207 122.820 0.053 0.000 2.486 91 A HA 1.005 5.329 4.320 0.007 0.000 0.300 91 A C -0.539 177.077 177.584 0.053 0.000 1.048 91 A CA -0.481 51.575 52.037 0.031 0.000 0.696 91 A CB 1.345 20.365 19.000 0.034 0.000 1.278 91 A HN 2.082 nan 8.150 nan 0.000 0.405 92 A N 1.401 124.263 122.820 0.070 0.000 2.587 92 A HA 0.828 5.152 4.320 0.007 0.000 0.293 92 A C -1.412 176.197 177.584 0.042 0.000 1.087 92 A CA -0.377 51.698 52.037 0.064 0.000 0.692 92 A CB 1.163 20.227 19.000 0.106 0.000 1.291 92 A HN 0.806 nan 8.150 nan 0.000 0.407 93 I N 1.345 121.922 120.570 0.012 0.000 2.686 93 I HA 0.592 4.766 4.170 0.007 0.000 0.295 93 I C -0.090 176.029 176.117 0.004 0.000 1.114 93 I CA -0.161 61.140 61.300 0.003 0.000 1.038 93 I CB 2.263 40.246 38.000 -0.028 0.000 1.238 93 I HN 0.925 nan 8.210 nan 0.000 0.420 94 S N 4.646 120.350 115.700 0.006 0.000 2.569 94 S HA 0.846 5.320 4.470 0.007 0.000 0.280 94 S C -1.176 173.425 174.600 0.000 0.000 1.111 94 S CA -0.654 57.544 58.200 -0.004 0.000 0.887 94 S CB 2.455 65.646 63.200 -0.014 0.000 1.095 94 S HN 0.233 nan 8.310 nan 0.000 0.476 95 V N 1.445 121.353 119.914 -0.011 0.000 2.447 95 V HA 0.733 4.857 4.120 0.007 0.000 0.292 95 V C 0.185 176.251 176.094 -0.047 0.000 1.021 95 V CA -0.641 61.657 62.300 -0.002 0.000 0.850 95 V CB 1.086 32.916 31.823 0.010 0.000 1.005 95 V HN 1.238 nan 8.190 nan 0.000 0.426 96 A N 6.640 129.418 122.820 -0.070 0.000 2.354 96 A HA 0.768 5.092 4.320 0.007 0.000 0.281 96 A C -0.305 177.119 177.584 -0.267 0.000 1.174 96 A CA -0.133 51.733 52.037 -0.285 0.000 0.828 96 A CB 0.011 18.740 19.000 -0.451 0.000 1.099 96 A HN 0.791 nan 8.150 nan 0.000 0.516 97 I N 5.356 125.765 120.570 -0.270 0.000 2.359 97 I HA 0.337 4.511 4.170 0.007 0.000 0.294 97 I C -1.968 174.092 176.117 -0.094 0.000 0.987 97 I CA -2.177 59.068 61.300 -0.092 0.000 1.225 97 I CB 2.232 40.202 38.000 -0.050 0.000 1.366 97 I HN 0.503 nan 8.210 nan 0.000 0.466 98 P HA 0.229 nan 4.420 nan 0.000 0.279 98 P C -0.380 176.993 177.300 0.122 0.000 1.252 98 P CA -0.584 62.702 63.100 0.310 0.000 0.811 98 P CB 1.610 33.550 31.700 0.401 0.000 1.035 99 K N -0.140 120.329 120.400 0.114 0.000 2.103 99 K HA -0.053 4.271 4.320 0.007 0.000 0.204 99 K C 0.685 177.294 176.600 0.015 0.000 1.052 99 K CA 0.982 57.298 56.287 0.048 0.000 0.945 99 K CB -0.121 32.408 32.500 0.048 0.000 0.722 99 K HN 0.494 nan 8.250 nan 0.000 0.443 100 D N 1.344 121.740 120.400 -0.007 0.000 2.365 100 D HA 0.011 4.655 4.640 0.007 0.000 0.237 100 D C 0.478 176.738 176.300 -0.068 0.000 1.190 100 D CA 0.053 54.014 54.000 -0.065 0.000 0.867 100 D CB 0.846 41.560 40.800 -0.142 0.000 1.050 100 D HN -0.182 nan 8.370 nan 0.000 0.491 101 K N 1.603 121.977 120.400 -0.043 0.000 2.442 101 K HA -0.085 4.239 4.320 0.007 0.000 0.198 101 K C 1.660 178.228 176.600 -0.053 0.000 1.044 101 K CA 0.431 56.699 56.287 -0.031 0.000 0.948 101 K CB -0.340 32.149 32.500 -0.018 0.000 0.762 101 K HN 0.455 nan 8.250 nan 0.000 0.472 102 S N -0.171 115.476 115.700 -0.088 0.000 2.522 102 S HA 0.037 4.511 4.470 0.007 0.000 0.227 102 S C 1.044 175.556 174.600 -0.148 0.000 0.986 102 S CA -0.110 58.031 58.200 -0.100 0.000 0.929 102 S CB -0.219 62.919 63.200 -0.104 0.000 0.769 102 S HN 0.095 nan 8.310 nan 0.000 0.529 103 L N 1.733 122.827 121.223 -0.216 0.000 2.416 103 L HA 0.445 4.789 4.340 0.007 0.000 0.262 103 L C 0.918 177.721 176.870 -0.111 0.000 1.093 103 L CA -1.262 53.367 54.840 -0.351 0.000 0.801 103 L CB 0.885 42.491 42.059 -0.756 0.000 1.191 103 L HN 0.423 nan 8.230 nan 0.000 0.459 104 C N -0.617 118.682 119.300 -0.001 0.000 2.403 104 C HA 0.810 5.274 4.460 0.007 0.000 0.361 104 C C 0.674 175.869 174.990 0.342 0.000 1.274 104 C CA -0.693 58.427 59.018 0.169 0.000 2.433 104 C CB 0.294 28.152 27.740 0.196 0.000 2.323 104 C HN 0.824 nan 8.230 nan 0.000 0.614 105 G N -0.044 108.928 108.800 0.287 0.000 2.461 105 G HA2 0.586 4.550 3.960 0.007 0.000 0.329 105 G HA3 0.586 4.550 3.960 0.007 0.000 0.329 105 G C -1.447 173.652 174.900 0.331 0.000 1.170 105 G CA -0.592 44.722 45.100 0.357 0.000 0.935 105 G HN 0.971 nan 8.290 nan 0.000 0.492 106 L N 0.832 122.281 121.223 0.376 0.000 2.333 106 L HA 0.634 4.978 4.340 0.007 0.000 0.280 106 L C -0.542 176.409 176.870 0.134 0.000 1.004 106 L CA -0.699 54.289 54.840 0.247 0.000 0.820 106 L CB 1.361 43.609 42.059 0.314 0.000 1.247 106 L HN 0.396 nan 8.230 nan 0.000 0.416 107 I N 5.814 126.437 120.570 0.088 0.000 2.359 107 I HA 0.444 4.618 4.170 0.007 0.000 0.294 107 I C -0.293 175.847 176.117 0.039 0.000 0.987 107 I CA -0.370 60.962 61.300 0.053 0.000 1.225 107 I CB 1.462 39.489 38.000 0.045 0.000 1.366 107 I HN 0.474 nan 8.210 nan 0.000 0.466 108 M N 6.075 125.694 119.600 0.031 0.000 2.530 108 M HA 0.439 4.923 4.480 0.007 0.000 0.307 108 M C -0.617 175.703 176.300 0.034 0.000 1.161 108 M CA -0.617 54.701 55.300 0.030 0.000 0.903 108 M CB 2.340 34.957 32.600 0.028 0.000 1.711 108 M HN 0.549 nan 8.290 nan 0.000 0.451 109 E N 2.030 122.256 120.200 0.044 0.000 2.312 109 E HA 0.624 4.978 4.350 0.007 0.000 0.267 109 E C -2.058 174.621 176.600 0.131 0.000 0.894 109 E CA -0.628 55.805 56.400 0.055 0.000 0.773 109 E CB 3.169 32.876 29.700 0.010 0.000 1.241 109 E HN 0.618 nan 8.360 nan 0.000 0.432 110 Y N 0.543 120.827 120.300 -0.026 0.000 2.552 110 Y HA 0.394 4.949 4.550 0.008 0.000 0.337 110 Y C -1.900 173.986 175.900 -0.022 0.000 1.094 110 Y CA -0.581 57.503 58.100 -0.025 0.000 1.028 110 Y CB 1.915 40.362 38.460 -0.021 0.000 1.321 110 Y HN 0.764 nan 8.280 nan 0.000 0.456 111 E N 2.626 122.307 120.200 -0.865 0.000 2.390 111 E HA 0.883 5.237 4.350 0.007 0.000 0.277 111 E C -0.905 175.208 176.600 -0.812 0.000 0.939 111 E CA -0.583 55.461 56.400 -0.594 0.000 0.769 111 E CB 1.862 31.365 29.700 -0.328 0.000 1.251 111 E HN 1.000 nan 8.360 nan 0.000 0.450 112 G N 0.543 109.107 108.800 -0.393 0.000 2.322 112 G HA2 0.359 4.322 3.960 0.007 0.000 0.295 112 G HA3 0.359 4.322 3.960 0.007 0.000 0.295 112 G C -1.458 173.399 174.900 -0.072 0.000 1.369 112 G CA -1.177 43.779 45.100 -0.240 0.000 0.821 112 G HN 0.392 nan 8.290 nan 0.000 0.536 113 K N 0.578 120.962 120.400 -0.028 0.000 2.180 113 K HA 0.507 4.831 4.320 0.007 0.000 0.250 113 K C -0.088 176.533 176.600 0.034 0.000 1.135 113 K CA -0.197 56.093 56.287 0.006 0.000 1.037 113 K CB -0.179 32.322 32.500 0.002 0.000 1.624 113 K HN 0.802 nan 8.250 nan 0.000 0.382 114 C N -1.778 117.553 119.300 0.052 0.000 3.293 114 C HA 0.584 5.048 4.460 0.007 0.000 0.362 114 C C 0.248 175.276 174.990 0.064 0.000 1.539 114 C CA -1.240 57.818 59.018 0.067 0.000 1.201 114 C CB 0.952 28.758 27.740 0.110 0.000 1.770 114 C HN 0.597 nan 8.230 nan 0.000 0.440 115 S N 0.434 116.168 115.700 0.057 0.000 2.614 115 S HA 0.274 4.748 4.470 0.007 0.000 0.265 115 S C 0.872 175.507 174.600 0.060 0.000 1.303 115 S CA 0.219 58.448 58.200 0.048 0.000 1.000 115 S CB 0.874 64.093 63.200 0.032 0.000 0.935 115 S HN 1.139 nan 8.310 nan 0.000 0.551 116 K N 1.041 121.472 120.400 0.051 0.000 2.057 116 K HA -0.172 4.152 4.320 0.007 0.000 0.207 116 K C 2.135 178.761 176.600 0.043 0.000 1.049 116 K CA 1.563 57.882 56.287 0.053 0.000 0.931 116 K CB -0.309 32.217 32.500 0.043 0.000 0.714 116 K HN 0.730 nan 8.250 nan 0.000 0.440 117 K N 0.958 121.376 120.400 0.029 0.000 2.032 117 K HA -0.231 4.093 4.320 0.007 0.000 0.209 117 K C 2.093 178.698 176.600 0.009 0.000 1.048 117 K CA 1.972 58.268 56.287 0.015 0.000 0.927 117 K CB -0.090 32.416 32.500 0.010 0.000 0.712 117 K HN 0.262 nan 8.250 nan 0.000 0.441 118 E N -0.239 119.972 120.200 0.018 0.000 2.072 118 E HA -0.181 4.173 4.350 0.007 0.000 0.191 118 E C 1.801 178.396 176.600 -0.009 0.000 0.985 118 E CA 0.979 57.381 56.400 0.003 0.000 0.801 118 E CB -0.130 29.585 29.700 0.026 0.000 0.750 118 E HN 0.429 nan 8.360 nan 0.000 0.452 119 A N 1.189 124.053 122.820 0.074 0.000 1.883 119 A HA -0.267 4.057 4.320 0.007 0.000 0.217 119 A C 2.077 179.682 177.584 0.035 0.000 1.186 119 A CA 1.852 53.983 52.037 0.157 0.000 0.624 119 A CB -0.652 18.494 19.000 0.244 0.000 0.822 119 A HN 0.443 nan 8.150 nan 0.000 0.444 120 E N -0.381 119.833 120.200 0.023 0.000 2.072 120 E HA -0.217 4.137 4.350 0.007 0.000 0.191 120 E C 2.095 178.667 176.600 -0.047 0.000 0.985 120 E CA 1.402 57.800 56.400 -0.003 0.000 0.801 120 E CB -0.117 29.585 29.700 0.004 0.000 0.750 120 E HN 0.621 nan 8.360 nan 0.000 0.452 121 K N -0.293 120.072 120.400 -0.059 0.000 2.057 121 K HA -0.135 4.189 4.320 0.007 0.000 0.207 121 K C 2.006 178.531 176.600 -0.126 0.000 1.049 121 K CA 1.843 58.084 56.287 -0.076 0.000 0.931 121 K CB -0.069 32.392 32.500 -0.065 0.000 0.714 121 K HN 0.083 nan 8.250 nan 0.000 0.440 122 T N 0.532 114.959 114.554 -0.213 0.000 2.737 122 T HA -0.124 4.230 4.350 0.007 0.000 0.265 122 T C 1.752 176.277 174.700 -0.291 0.000 1.038 122 T CA 1.285 63.175 62.100 -0.350 0.000 1.144 122 T CB -0.197 68.219 68.868 -0.754 0.000 0.866 122 T HN 0.070 nan 8.240 nan 0.000 0.434 123 V N 1.372 121.150 119.914 -0.226 0.000 2.515 123 V HA -0.127 3.996 4.120 0.007 0.000 0.250 123 V C 2.517 178.574 176.094 -0.062 0.000 1.058 123 V CA 1.595 63.841 62.300 -0.089 0.000 1.064 123 V CB -0.418 31.415 31.823 0.015 0.000 0.675 123 V HN 0.374 nan 8.190 nan 0.000 0.461 124 R N -0.321 120.138 120.500 -0.068 0.000 2.075 124 R HA -0.162 4.182 4.340 0.007 0.000 0.232 124 R C 2.277 178.542 176.300 -0.058 0.000 1.126 124 R CA 1.604 57.671 56.100 -0.056 0.000 0.963 124 R CB -0.302 29.967 30.300 -0.052 0.000 0.858 124 R HN 0.471 nan 8.270 nan 0.000 0.435 125 E N 0.996 121.153 120.200 -0.071 0.000 2.110 125 E HA -0.140 4.214 4.350 0.007 0.000 0.193 125 E C 1.811 178.382 176.600 -0.049 0.000 0.988 125 E CA 1.431 57.794 56.400 -0.061 0.000 0.804 125 E CB -0.034 29.621 29.700 -0.076 0.000 0.745 125 E HN 0.217 nan 8.360 nan 0.000 0.458 126 M N -0.487 119.079 119.600 -0.057 0.000 2.159 126 M HA -0.098 4.385 4.480 0.007 0.000 0.263 126 M C 2.246 178.544 176.300 -0.004 0.000 1.063 126 M CA 1.629 56.910 55.300 -0.032 0.000 1.110 126 M CB -0.194 32.389 32.600 -0.028 0.000 1.374 126 M HN 0.225 nan 8.290 nan 0.000 0.411 127 A N 0.229 123.045 122.820 -0.006 0.000 1.930 127 A HA -0.172 4.152 4.320 0.007 0.000 0.217 127 A C 2.150 179.753 177.584 0.032 0.000 1.175 127 A CA 1.715 53.762 52.037 0.017 0.000 0.627 127 A CB -0.593 18.396 19.000 -0.018 0.000 0.815 127 A HN 0.447 nan 8.150 nan 0.000 0.443 128 K N -0.125 120.271 120.400 -0.006 0.000 2.057 128 K HA -0.101 4.223 4.320 0.007 0.000 0.207 128 K C 1.796 178.430 176.600 0.057 0.000 1.049 128 K CA 1.641 57.932 56.287 0.007 0.000 0.931 128 K CB -0.323 32.166 32.500 -0.018 0.000 0.714 128 K HN 0.482 nan 8.250 nan 0.000 0.440 129 I N 0.775 121.361 120.570 0.027 0.000 2.286 129 I HA -0.198 3.976 4.170 0.007 0.000 0.248 129 I C 2.436 178.564 176.117 0.019 0.000 1.115 129 I CA 1.365 62.675 61.300 0.015 0.000 1.392 129 I CB -0.533 37.462 38.000 -0.007 0.000 1.065 129 I HN 0.399 nan 8.210 nan 0.000 0.418 130 G N 0.344 109.169 108.800 0.041 0.000 2.422 130 G HA2 -0.252 3.712 3.960 0.007 0.000 0.218 130 G HA3 -0.252 3.712 3.960 0.007 0.000 0.218 130 G C 1.504 176.393 174.900 -0.018 0.000 1.146 130 G CA 0.483 45.589 45.100 0.010 0.000 0.769 130 G HN 0.218 nan 8.290 nan 0.000 0.547 131 F N 0.906 120.791 119.950 -0.109 0.000 2.259 131 F HA 0.086 4.616 4.527 0.005 0.000 0.298 131 F C 2.563 178.301 175.800 -0.103 0.000 1.088 131 F CA 1.116 59.056 58.000 -0.100 0.000 1.358 131 F CB 0.033 39.047 39.000 0.023 0.000 1.040 131 F HN 0.200 nan 8.300 nan 0.000 0.505 132 E N 0.216 120.464 120.200 0.081 0.000 2.106 132 E HA -0.213 4.141 4.350 0.007 0.000 0.192 132 E C 2.114 178.679 176.600 -0.058 0.000 0.984 132 E CA 1.207 57.621 56.400 0.022 0.000 0.806 132 E CB -0.161 29.554 29.700 0.025 0.000 0.750 132 E HN 0.368 nan 8.360 nan 0.000 0.458 133 M N -0.250 119.287 119.600 -0.105 0.000 2.229 133 M HA -0.080 4.404 4.480 0.007 0.000 0.264 133 M C 2.339 178.498 176.300 -0.235 0.000 1.063 133 M CA 1.278 56.493 55.300 -0.143 0.000 1.114 133 M CB -0.025 32.493 32.600 -0.136 0.000 1.387 133 M HN -0.042 nan 8.290 nan 0.000 0.420 134 R N -0.230 120.023 120.500 -0.413 0.000 2.200 134 R HA 0.091 4.435 4.340 0.007 0.000 0.208 134 R C 1.109 177.152 176.300 -0.429 0.000 1.033 134 R CA 0.679 56.363 56.100 -0.693 0.000 1.000 134 R CB 0.036 29.367 30.300 -1.614 0.000 0.906 134 R HN 0.545 nan 8.270 nan 0.000 0.462 135 G N 0.469 109.149 108.800 -0.200 0.000 2.198 135 G HA2 -0.195 3.769 3.960 0.007 0.000 0.257 135 G HA3 -0.195 3.769 3.960 0.007 0.000 0.257 135 G C -0.640 174.393 174.900 0.223 0.000 1.042 135 G CA -0.116 44.997 45.100 0.023 0.000 0.791 135 G HN 0.123 nan 8.290 nan 0.000 0.502 136 W N 0.262 121.516 121.300 -0.077 0.000 2.516 136 W HA 0.631 5.294 4.660 0.005 0.000 0.343 136 W C 0.484 177.102 176.519 0.164 0.000 1.094 136 W CA -1.840 55.471 57.345 -0.057 0.000 1.250 136 W CB 0.630 29.875 29.460 -0.359 0.000 1.308 136 W HN 0.020 nan 8.180 nan 0.000 0.588 137 E N 2.236 122.664 120.200 0.381 0.000 2.257 137 E HA 0.100 4.454 4.350 0.007 0.000 0.278 137 E C -0.640 176.196 176.600 0.393 0.000 1.049 137 E CA -0.670 55.908 56.400 0.297 0.000 0.876 137 E CB 1.296 31.089 29.700 0.155 0.000 1.035 137 E HN 0.231 nan 8.360 nan 0.000 0.419 138 L N 3.686 125.066 121.223 0.262 0.000 2.276 138 L HA 0.110 4.454 4.340 0.007 0.000 0.286 138 L C 0.844 177.698 176.870 -0.028 0.000 1.061 138 L CA 0.180 55.021 54.840 0.002 0.000 0.807 138 L CB 1.053 43.036 42.059 -0.127 0.000 1.177 138 L HN 0.378 nan 8.230 nan 0.000 0.429 139 D N 3.985 124.346 120.400 -0.066 0.000 2.146 139 D HA 0.028 4.672 4.640 0.007 0.000 0.209 139 D C 0.335 176.595 176.300 -0.067 0.000 0.973 139 D CA 1.212 55.188 54.000 -0.040 0.000 0.860 139 D CB 0.424 41.210 40.800 -0.023 0.000 1.015 139 D HN 0.662 nan 8.370 nan 0.000 0.465 140 R N -1.578 118.855 120.500 -0.113 0.000 2.780 140 R HA 0.461 4.805 4.340 0.007 0.000 0.280 140 R C -1.545 174.674 176.300 -0.136 0.000 1.016 140 R CA -0.823 55.217 56.100 -0.100 0.000 0.854 140 R CB 0.216 30.480 30.300 -0.060 0.000 1.293 140 R HN -0.001 nan 8.270 nan 0.000 0.483 141 I N 1.169 121.678 120.570 -0.102 0.000 2.447 141 I HA 0.323 4.497 4.170 0.007 0.000 0.287 141 I C -0.548 175.534 176.117 -0.058 0.000 1.023 141 I CA -0.990 60.251 61.300 -0.097 0.000 1.083 141 I CB 2.197 40.139 38.000 -0.096 0.000 1.245 141 I HN 0.437 nan 8.210 nan 0.000 0.434 142 E N 4.978 125.151 120.200 -0.045 0.000 2.216 142 E HA 0.572 4.926 4.350 0.007 0.000 0.279 142 E C -0.758 175.830 176.600 -0.020 0.000 0.997 142 E CA -0.243 56.142 56.400 -0.026 0.000 0.817 142 E CB 2.237 31.927 29.700 -0.016 0.000 1.096 142 E HN 0.695 nan 8.360 nan 0.000 0.393 143 S N 2.218 117.910 115.700 -0.014 0.000 2.607 143 S HA 0.777 5.251 4.470 0.007 0.000 0.273 143 S C -0.509 174.090 174.600 -0.003 0.000 1.148 143 S CA -0.890 57.304 58.200 -0.009 0.000 0.833 143 S CB 1.760 64.952 63.200 -0.013 0.000 1.130 143 S HN 0.493 nan 8.310 nan 0.000 0.470 144 I N 0.007 120.577 120.570 0.000 0.000 2.913 144 I HA 0.793 4.966 4.170 0.007 0.000 0.302 144 I C -1.471 174.653 176.117 0.011 0.000 1.246 144 I CA -0.731 60.572 61.300 0.005 0.000 1.010 144 I CB 1.976 39.977 38.000 0.002 0.000 1.259 144 I HN 1.241 nan 8.210 nan 0.000 0.434 145 A N 5.016 127.848 122.820 0.020 0.000 2.609 145 A HA 0.850 5.174 4.320 0.007 0.000 0.291 145 A C -2.046 175.563 177.584 0.041 0.000 1.096 145 A CA -0.534 51.523 52.037 0.033 0.000 0.684 145 A CB 2.032 21.057 19.000 0.042 0.000 1.282 145 A HN 0.736 nan 8.150 nan 0.000 0.412 146 V N 0.537 120.484 119.914 0.055 0.000 3.012 146 V HA 0.736 4.860 4.120 0.007 0.000 0.307 146 V C -1.426 174.718 176.094 0.084 0.000 1.166 146 V CA -0.242 62.100 62.300 0.070 0.000 0.974 146 V CB 2.041 33.913 31.823 0.082 0.000 1.040 146 V HN 1.239 nan 8.190 nan 0.000 0.428 147 E N 4.068 124.322 120.200 0.090 0.000 2.312 147 E HA 0.679 5.033 4.350 0.007 0.000 0.267 147 E C -1.610 175.076 176.600 0.144 0.000 0.894 147 E CA -0.863 55.597 56.400 0.100 0.000 0.773 147 E CB 2.586 32.325 29.700 0.065 0.000 1.241 147 E HN 0.839 nan 8.360 nan 0.000 0.432 148 H N 0.306 119.396 119.070 0.034 0.000 2.759 148 H HA 0.342 4.904 4.556 0.011 0.000 0.354 148 H C -1.478 173.864 175.328 0.023 0.000 1.074 148 H CA -0.453 55.613 56.048 0.030 0.000 1.226 148 H CB 2.302 32.087 29.762 0.038 0.000 1.648 148 H HN 0.493 nan 8.280 nan 0.000 0.529 149 T N 5.267 119.577 114.554 -0.407 0.000 2.753 149 T HA 0.225 4.579 4.350 0.007 0.000 0.297 149 T C -0.198 174.311 174.700 -0.318 0.000 0.981 149 T CA -0.624 61.333 62.100 -0.239 0.000 0.956 149 T CB 0.397 69.164 68.868 -0.169 0.000 0.936 149 T HN 0.365 nan 8.240 nan 0.000 0.463 150 V N 4.639 124.527 119.914 -0.043 0.000 2.599 150 V HA 0.014 4.138 4.120 0.007 0.000 0.300 150 V C 1.319 177.422 176.094 0.015 0.000 1.034 150 V CA 0.554 62.898 62.300 0.074 0.000 1.115 150 V CB 0.435 32.322 31.823 0.107 0.000 0.934 150 V HN 0.916 nan 8.190 nan 0.000 0.485 151 E N 2.975 123.205 120.200 0.050 0.000 2.094 151 E HA 0.060 4.414 4.350 0.007 0.000 0.193 151 E C 1.285 177.905 176.600 0.035 0.000 0.950 151 E CA 0.532 56.947 56.400 0.025 0.000 0.842 151 E CB 0.346 30.063 29.700 0.029 0.000 0.816 151 E HN 0.661 nan 8.360 nan 0.000 0.465 152 K N -0.879 119.553 120.400 0.052 0.000 2.567 152 K HA 0.241 4.564 4.320 0.007 0.000 0.199 152 K C -0.568 176.059 176.600 0.045 0.000 1.412 152 K CA -0.072 56.238 56.287 0.039 0.000 1.020 152 K CB 1.222 33.740 32.500 0.029 0.000 1.487 152 K HN -0.114 nan 8.250 nan 0.000 0.531 153 L N 0.817 122.076 121.223 0.059 0.000 2.661 153 L HA 0.529 4.873 4.340 0.007 0.000 0.263 153 L C -1.399 175.502 176.870 0.052 0.000 0.956 153 L CA -0.234 54.634 54.840 0.048 0.000 0.918 153 L CB 1.704 43.779 42.059 0.026 0.000 1.280 153 L HN 0.149 nan 8.230 nan 0.000 0.416 154 G N 2.206 111.039 108.800 0.056 0.000 2.605 154 G HA2 0.675 4.638 3.960 0.007 0.000 0.296 154 G HA3 0.675 4.638 3.960 0.007 0.000 0.296 154 G C -1.730 173.104 174.900 -0.111 0.000 1.304 154 G CA -0.569 44.495 45.100 -0.060 0.000 0.941 154 G HN 0.772 nan 8.290 nan 0.000 0.475 155 C N 0.556 119.696 119.300 -0.266 0.000 2.535 155 C HA 0.867 5.331 4.460 0.007 0.000 0.319 155 C C 0.184 175.112 174.990 -0.104 0.000 1.171 155 C CA -0.079 58.883 59.018 -0.093 0.000 1.394 155 C CB 0.246 27.970 27.740 -0.027 0.000 1.990 155 C HN 1.195 nan 8.230 nan 0.000 0.466 156 A N 4.837 127.687 122.820 0.050 0.000 2.318 156 A HA 0.865 5.189 4.320 0.007 0.000 0.324 156 A C -1.162 176.563 177.584 0.235 0.000 1.170 156 A CA -0.357 51.746 52.037 0.110 0.000 0.810 156 A CB 0.713 19.777 19.000 0.106 0.000 1.198 156 A HN 1.298 nan 8.150 nan 0.000 0.484 157 F N 2.048 122.026 119.950 0.048 0.000 2.569 157 F HA 0.707 5.237 4.527 0.006 0.000 0.312 157 F C -0.334 175.503 175.800 0.062 0.000 1.109 157 F CA -0.279 57.764 58.000 0.072 0.000 0.919 157 F CB 1.788 40.785 39.000 -0.006 0.000 1.211 157 F HN 0.840 nan 8.300 nan 0.000 0.446 158 A N 4.129 126.585 122.820 -0.606 0.000 2.422 158 A HA 0.993 5.317 4.320 0.007 0.000 0.302 158 A C -1.673 175.495 177.584 -0.693 0.000 1.041 158 A CA -0.099 51.650 52.037 -0.480 0.000 0.708 158 A CB 1.355 20.258 19.000 -0.162 0.000 1.257 158 A HN 1.683 nan 8.150 nan 0.000 0.414 159 A N 0.449 122.992 122.820 -0.461 0.000 2.587 159 A HA 0.918 5.241 4.320 0.007 0.000 0.293 159 A C -0.557 176.994 177.584 -0.055 0.000 1.087 159 A CA -0.011 51.877 52.037 -0.248 0.000 0.692 159 A CB 1.397 20.256 19.000 -0.234 0.000 1.291 159 A HN 2.456 nan 8.150 nan 0.000 0.407 160 A N 0.603 123.433 122.820 0.016 0.000 2.323 160 A HA 0.729 5.053 4.320 0.007 0.000 0.305 160 A C 0.026 177.655 177.584 0.076 0.000 1.275 160 A CA 0.214 52.274 52.037 0.039 0.000 0.804 160 A CB 0.264 19.285 19.000 0.036 0.000 1.152 160 A HN 2.243 nan 8.150 nan 0.000 0.487 161 A N 3.427 126.294 122.820 0.078 0.000 2.260 161 A HA 0.644 4.968 4.320 0.007 0.000 0.308 161 A C -0.214 177.443 177.584 0.121 0.000 1.254 161 A CA -0.338 51.760 52.037 0.102 0.000 0.874 161 A CB 0.091 19.133 19.000 0.069 0.000 1.153 161 A HN 0.820 nan 8.150 nan 0.000 0.527 162 L N 3.337 124.645 121.223 0.141 0.000 2.290 162 L HA 0.379 4.723 4.340 0.007 0.000 0.284 162 L C 0.166 177.181 176.870 0.241 0.000 1.078 162 L CA -0.186 54.721 54.840 0.112 0.000 0.815 162 L CB 0.724 42.810 42.059 0.045 0.000 1.162 162 L HN 0.862 nan 8.230 nan 0.000 0.435 163 W N 2.884 124.086 121.300 -0.164 0.000 3.483 163 W HA 0.424 5.086 4.660 0.004 0.000 0.378 163 W C -1.614 174.683 176.519 -0.370 0.000 1.097 163 W CA -0.676 56.580 57.345 -0.148 0.000 1.075 163 W CB 1.955 31.436 29.460 0.034 0.000 1.534 163 W HN 0.148 nan 8.180 nan 0.000 0.610 164 Y N 2.117 122.042 120.300 -0.626 0.000 2.462 164 Y HA 0.358 4.909 4.550 0.001 0.000 0.346 164 Y C 0.256 176.048 175.900 -0.180 0.000 0.976 164 Y CA -0.885 56.953 58.100 -0.436 0.000 1.044 164 Y CB 2.280 40.355 38.460 -0.640 0.000 1.230 164 Y HN 0.033 nan 8.280 nan 0.000 0.455 165 K N 0.000 120.436 120.400 0.059 0.000 2.780 165 K HA 0.000 4.324 4.320 0.007 0.000 0.191 165 K CA 0.000 56.331 56.287 0.073 0.000 0.838 165 K CB 0.000 32.533 32.500 0.055 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543