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 3n84_1_A DATA FIRST_RESID 55 DATA SEQUENCE MKPHPWFFGK IPRAKAEEML SKQRHDGAFL IRESESAPGD FSLSVKFGND DATA SEQUENCE VQHFKVLRDG AGKYFLWVVK FNSLNELVDY HRSTSVSRNQ QIFLRDIEQV DATA SEQUENCE PQQPTYVQA 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 0.000 176.243 176.300 -0.095 0.000 1.140 55 M CA 0.000 55.256 55.300 -0.074 0.000 0.988 55 M CB 0.000 32.566 32.600 -0.056 0.000 1.302 56 K N 2.681 123.005 120.400 -0.127 0.000 2.378 56 K HA 0.643 4.943 4.320 -0.035 0.000 0.252 56 K C -2.778 173.672 176.600 -0.250 0.000 0.931 56 K CA -1.416 54.787 56.287 -0.141 0.000 0.794 56 K CB 1.877 34.325 32.500 -0.087 0.000 1.181 56 K HN 0.207 nan 8.250 nan 0.000 0.425 57 P HA 0.166 nan 4.420 nan 0.000 0.272 57 P C -0.682 176.409 177.300 -0.350 0.000 1.223 57 P CA -0.209 62.692 63.100 -0.332 0.000 0.784 57 P CB 0.468 32.029 31.700 -0.232 0.000 0.923 58 H N 2.076 120.929 119.070 -0.362 0.000 2.629 58 H HA 0.101 4.636 4.556 -0.035 0.000 0.357 58 H C -1.262 173.782 175.328 -0.474 0.000 1.121 58 H CA -1.315 54.408 56.048 -0.543 0.000 1.406 58 H CB 0.337 29.407 29.762 -1.153 0.000 1.456 58 H HN 0.386 nan 8.280 nan 0.000 0.579 59 P HA 0.021 nan 4.420 nan 0.000 0.257 59 P C 0.679 177.997 177.300 0.031 0.000 1.281 59 P CA 0.397 63.449 63.100 -0.080 0.000 0.826 59 P CB 0.209 31.932 31.700 0.038 0.000 1.237 60 W N -2.298 119.028 121.300 0.043 0.000 2.870 60 W HA 0.372 5.009 4.660 -0.039 0.000 0.358 60 W C -0.686 175.976 176.519 0.239 0.000 1.043 60 W CA -0.607 56.757 57.345 0.033 0.000 1.692 60 W CB -0.531 28.759 29.460 -0.283 0.000 1.100 60 W HN -0.241 nan 8.180 nan 0.000 0.557 61 F N 1.937 121.927 119.950 0.066 0.000 2.371 61 F HA 0.374 4.885 4.527 -0.026 0.000 0.363 61 F C -0.085 175.732 175.800 0.028 0.000 1.122 61 F CA -0.967 57.112 58.000 0.132 0.000 1.129 61 F CB 0.553 39.459 39.000 -0.158 0.000 1.173 61 F HN -0.276 nan 8.300 nan 0.000 0.489 62 F N 3.538 123.249 119.950 -0.398 0.000 2.678 62 F HA 0.370 4.879 4.527 -0.030 0.000 0.305 62 F C 1.391 177.044 175.800 -0.246 0.000 1.090 62 F CA 0.498 58.368 58.000 -0.216 0.000 1.272 62 F CB -0.097 38.827 39.000 -0.127 0.000 1.060 62 F HN 0.743 nan 8.300 nan 0.000 0.576 63 G N 0.843 109.402 108.800 -0.402 0.000 2.553 63 G HA2 -0.339 3.600 3.960 -0.035 0.000 0.242 63 G HA3 -0.339 3.600 3.960 -0.035 0.000 0.242 63 G C -0.007 174.897 174.900 0.007 0.000 1.277 63 G CA -0.442 44.610 45.100 -0.080 0.000 0.910 63 G HN 0.201 nan 8.290 nan 0.000 0.576 64 K N 1.177 121.616 120.400 0.064 0.000 2.184 64 K HA 0.491 4.791 4.320 -0.035 0.000 0.259 64 K C 0.409 177.038 176.600 0.049 0.000 1.119 64 K CA -0.238 56.080 56.287 0.052 0.000 0.991 64 K CB -0.765 31.767 32.500 0.052 0.000 1.522 64 K HN 0.616 nan 8.250 nan 0.000 0.405 65 I N 0.525 121.121 120.570 0.044 0.000 2.530 65 I HA 0.568 4.717 4.170 -0.035 0.000 0.297 65 I C -2.607 173.518 176.117 0.013 0.000 1.011 65 I CA -3.259 58.066 61.300 0.041 0.000 1.107 65 I CB 1.599 39.634 38.000 0.057 0.000 1.285 65 I HN 0.232 nan 8.210 nan 0.000 0.436 66 P HA 0.100 nan 4.420 nan 0.000 0.267 66 P C 0.363 177.647 177.300 -0.026 0.000 1.200 66 P CA -0.285 62.808 63.100 -0.012 0.000 0.772 66 P CB 0.672 32.369 31.700 -0.005 0.000 0.855 67 R N 3.038 123.501 120.500 -0.061 0.000 2.091 67 R HA -0.208 4.111 4.340 -0.035 0.000 0.238 67 R C 1.776 178.048 176.300 -0.047 0.000 1.136 67 R CA 2.059 58.092 56.100 -0.110 0.000 0.959 67 R CB -0.864 29.288 30.300 -0.248 0.000 0.856 67 R HN 0.534 nan 8.270 nan 0.000 0.437 68 A N 0.695 123.493 122.820 -0.036 0.000 1.972 68 A HA -0.149 4.150 4.320 -0.035 0.000 0.219 68 A C 1.997 179.587 177.584 0.010 0.000 1.169 68 A CA 1.593 53.628 52.037 -0.004 0.000 0.635 68 A CB -0.248 18.748 19.000 -0.007 0.000 0.810 68 A HN 0.235 nan 8.150 nan 0.000 0.446 69 K N -0.238 120.164 120.400 0.002 0.000 2.228 69 K HA 0.218 4.517 4.320 -0.035 0.000 0.202 69 K C 2.043 178.626 176.600 -0.028 0.000 1.051 69 K CA 1.033 57.319 56.287 -0.002 0.000 0.960 69 K CB -0.400 32.105 32.500 0.008 0.000 0.743 69 K HN 0.391 nan 8.250 nan 0.000 0.458 70 A N 0.835 123.641 122.820 -0.024 0.000 1.930 70 A HA -0.176 4.123 4.320 -0.035 0.000 0.217 70 A C 1.865 179.441 177.584 -0.013 0.000 1.175 70 A CA 1.592 53.597 52.037 -0.053 0.000 0.627 70 A CB -0.348 18.669 19.000 0.029 0.000 0.815 70 A HN 0.349 nan 8.150 nan 0.000 0.443 71 E N -0.688 119.546 120.200 0.056 0.000 2.072 71 E HA -0.185 4.145 4.350 -0.035 0.000 0.191 71 E C 2.052 178.661 176.600 0.015 0.000 0.985 71 E CA 1.066 57.501 56.400 0.059 0.000 0.801 71 E CB -0.129 29.633 29.700 0.104 0.000 0.750 71 E HN 0.787 nan 8.360 nan 0.000 0.452 72 E N 0.816 121.020 120.200 0.007 0.000 2.051 72 E HA -0.239 4.090 4.350 -0.035 0.000 0.192 72 E C 2.144 178.734 176.600 -0.016 0.000 0.991 72 E CA 1.196 57.597 56.400 0.002 0.000 0.799 72 E CB -0.020 29.685 29.700 0.010 0.000 0.748 72 E HN 0.168 nan 8.360 nan 0.000 0.449 73 M N 0.333 119.906 119.600 -0.044 0.000 2.059 73 M HA -0.168 4.291 4.480 -0.035 0.000 0.259 73 M C 2.041 178.303 176.300 -0.063 0.000 1.072 73 M CA 1.557 56.815 55.300 -0.071 0.000 1.117 73 M CB -0.074 32.440 32.600 -0.144 0.000 1.320 73 M HN 0.130 nan 8.290 nan 0.000 0.408 74 L N 0.329 121.509 121.223 -0.071 0.000 2.201 74 L HA -0.125 4.194 4.340 -0.035 0.000 0.212 74 L C 2.579 179.441 176.870 -0.013 0.000 1.105 74 L CA 1.222 56.035 54.840 -0.044 0.000 0.775 74 L CB -0.800 41.233 42.059 -0.043 0.000 0.913 74 L HN 0.543 nan 8.230 nan 0.000 0.440 75 S N -0.806 114.888 115.700 -0.010 0.000 2.515 75 S HA -0.113 4.336 4.470 -0.035 0.000 0.231 75 S C 1.702 176.297 174.600 -0.008 0.000 0.987 75 S CA 0.549 58.747 58.200 -0.003 0.000 0.936 75 S CB -0.176 63.025 63.200 0.001 0.000 0.766 75 S HN 0.436 nan 8.310 nan 0.000 0.528 76 K N 0.338 120.732 120.400 -0.010 0.000 2.379 76 K HA 0.191 4.491 4.320 -0.035 0.000 0.194 76 K C 0.460 177.053 176.600 -0.012 0.000 1.031 76 K CA 0.087 56.368 56.287 -0.010 0.000 1.037 76 K CB 0.133 32.629 32.500 -0.007 0.000 0.824 76 K HN 0.376 nan 8.250 nan 0.000 0.516 77 Q N 0.907 120.703 119.800 -0.007 0.000 2.373 77 Q HA 0.011 4.330 4.340 -0.035 0.000 0.255 77 Q C 1.033 177.015 176.000 -0.030 0.000 0.980 77 Q CA 0.404 56.208 55.803 0.002 0.000 0.882 77 Q CB 1.296 30.052 28.738 0.031 0.000 1.249 77 Q HN 0.272 nan 8.270 nan 0.000 0.438 78 R N 0.677 121.123 120.500 -0.091 0.000 2.189 78 R HA 0.057 4.377 4.340 -0.035 0.000 0.203 78 R C -0.154 175.991 176.300 -0.259 0.000 1.012 78 R CA 0.708 56.682 56.100 -0.211 0.000 1.015 78 R CB 0.118 30.236 30.300 -0.304 0.000 0.938 78 R HN 0.497 nan 8.270 nan 0.000 0.472 79 H N 0.798 119.898 119.070 0.050 0.000 2.473 79 H HA 0.277 4.812 4.556 -0.035 0.000 0.327 79 H C -0.909 174.475 175.328 0.093 0.000 1.105 79 H CA -0.932 55.157 56.048 0.069 0.000 1.280 79 H CB 1.155 30.964 29.762 0.077 0.000 1.450 79 H HN 0.076 nan 8.280 nan 0.000 0.492 80 D N 1.378 121.919 120.400 0.234 0.000 2.424 80 D HA 0.216 4.836 4.640 -0.035 0.000 0.244 80 D C 1.409 177.852 176.300 0.238 0.000 1.134 80 D CA 1.461 55.602 54.000 0.234 0.000 0.881 80 D CB 1.134 42.092 40.800 0.263 0.000 1.191 80 D HN 0.916 nan 8.370 nan 0.000 0.445 81 G N 1.188 110.117 108.800 0.215 0.000 2.254 81 G HA2 -0.191 3.748 3.960 -0.035 0.000 0.225 81 G HA3 -0.191 3.748 3.960 -0.035 0.000 0.225 81 G C 0.525 175.583 174.900 0.263 0.000 1.003 81 G CA 0.111 45.320 45.100 0.182 0.000 0.622 81 G HN 0.870 nan 8.290 nan 0.000 0.507 82 A N 0.657 123.626 122.820 0.247 0.000 2.566 82 A HA 0.586 4.885 4.320 -0.035 0.000 0.245 82 A C 0.143 177.866 177.584 0.230 0.000 1.056 82 A CA 1.216 53.388 52.037 0.225 0.000 0.757 82 A CB -0.538 18.547 19.000 0.143 0.000 0.979 82 A HN 1.864 nan 8.150 nan 0.000 0.508 83 F N 0.808 120.774 119.950 0.026 0.000 2.726 83 F HA 0.834 5.338 4.527 -0.037 0.000 0.324 83 F C -1.117 174.700 175.800 0.029 0.000 1.140 83 F CA -1.511 56.483 58.000 -0.010 0.000 0.964 83 F CB 1.247 40.209 39.000 -0.063 0.000 1.399 83 F HN 0.639 nan 8.300 nan 0.000 0.491 84 L N 0.116 121.305 121.223 -0.057 0.000 2.622 84 L HA 0.698 5.017 4.340 -0.035 0.000 0.258 84 L C -1.913 175.084 176.870 0.212 0.000 0.996 84 L CA -1.021 53.801 54.840 -0.030 0.000 0.858 84 L CB 1.858 43.724 42.059 -0.322 0.000 1.449 84 L HN 0.668 nan 8.230 nan 0.000 0.411 85 I N 1.901 122.652 120.570 0.302 0.000 2.404 85 I HA 0.629 4.778 4.170 -0.035 0.000 0.293 85 I C -0.274 175.873 176.117 0.050 0.000 0.992 85 I CA -0.363 61.074 61.300 0.229 0.000 1.149 85 I CB 1.788 39.990 38.000 0.338 0.000 1.315 85 I HN 0.905 nan 8.210 nan 0.000 0.446 86 R N 3.610 124.154 120.500 0.073 0.000 2.837 86 R HA 0.636 4.956 4.340 -0.035 0.000 0.271 86 R C -0.971 175.415 176.300 0.144 0.000 0.993 86 R CA -0.966 55.134 56.100 0.000 0.000 0.931 86 R CB 1.714 32.031 30.300 0.028 0.000 1.206 86 R HN 0.399 nan 8.270 nan 0.000 0.474 87 E N 1.193 121.453 120.200 0.100 0.000 2.223 87 E HA 0.068 4.398 4.350 -0.035 0.000 0.282 87 E C -0.547 176.065 176.600 0.020 0.000 1.046 87 E CA -0.252 56.211 56.400 0.105 0.000 0.857 87 E CB 1.450 31.215 29.700 0.110 0.000 1.055 87 E HN 0.440 nan 8.360 nan 0.000 0.409 88 S N 2.760 118.446 115.700 -0.024 0.000 2.560 88 S HA -0.034 4.415 4.470 -0.035 0.000 0.284 88 S C 0.830 175.404 174.600 -0.043 0.000 1.327 88 S CA -0.048 58.132 58.200 -0.034 0.000 1.055 88 S CB 0.563 63.733 63.200 -0.051 0.000 0.868 88 S HN 0.516 nan 8.310 nan 0.000 0.506 89 E N 2.147 122.325 120.200 -0.038 0.000 2.216 89 E HA -0.046 4.284 4.350 -0.035 0.000 0.192 89 E C 2.110 178.685 176.600 -0.041 0.000 0.973 89 E CA 0.897 57.277 56.400 -0.034 0.000 0.851 89 E CB -0.057 29.626 29.700 -0.028 0.000 0.804 89 E HN 0.838 nan 8.360 nan 0.000 0.477 90 S N 0.812 116.482 115.700 -0.050 0.000 2.406 90 S HA 0.055 4.504 4.470 -0.035 0.000 0.228 90 S C 1.152 175.721 174.600 -0.051 0.000 1.020 90 S CA 0.457 58.626 58.200 -0.051 0.000 0.965 90 S CB 0.225 63.388 63.200 -0.061 0.000 0.798 90 S HN 0.140 nan 8.310 nan 0.000 0.488 91 A N 2.378 125.163 122.820 -0.058 0.000 2.709 91 A HA 0.694 4.993 4.320 -0.035 0.000 0.332 91 A C -3.031 174.506 177.584 -0.078 0.000 1.241 91 A CA -1.770 50.228 52.037 -0.064 0.000 0.782 91 A CB 0.499 19.458 19.000 -0.068 0.000 1.109 91 A HN 0.228 nan 8.150 nan 0.000 0.472 92 P HA 0.249 nan 4.420 nan 0.000 0.262 92 P C 1.231 178.471 177.300 -0.100 0.000 1.182 92 P CA 2.161 65.219 63.100 -0.071 0.000 0.761 92 P CB 0.799 32.472 31.700 -0.045 0.000 0.795 93 G N 1.522 110.236 108.800 -0.143 0.000 2.176 93 G HA2 -0.180 3.759 3.960 -0.035 0.000 0.253 93 G HA3 -0.180 3.759 3.960 -0.035 0.000 0.253 93 G C -0.027 174.672 174.900 -0.335 0.000 0.979 93 G CA -0.143 44.843 45.100 -0.191 0.000 0.641 93 G HN 0.514 nan 8.290 nan 0.000 0.530 94 D N -0.568 119.634 120.400 -0.331 0.000 2.340 94 D HA 0.735 5.354 4.640 -0.035 0.000 0.243 94 D C -0.097 175.923 176.300 -0.467 0.000 0.988 94 D CA -0.301 53.493 54.000 -0.344 0.000 0.959 94 D CB 1.019 41.736 40.800 -0.137 0.000 1.226 94 D HN 0.071 nan 8.370 nan 0.000 0.509 95 F N -0.091 119.932 119.950 0.122 0.000 2.492 95 F HA 0.473 4.979 4.527 -0.036 0.000 0.327 95 F C 0.588 176.437 175.800 0.081 0.000 1.079 95 F CA -0.579 57.499 58.000 0.130 0.000 0.967 95 F CB 1.814 40.941 39.000 0.212 0.000 1.169 95 F HN -0.065 nan 8.300 nan 0.000 0.472 96 S N 2.402 118.268 115.700 0.276 0.000 2.526 96 S HA 0.615 5.064 4.470 -0.035 0.000 0.293 96 S C -1.591 173.134 174.600 0.209 0.000 1.092 96 S CA -0.552 57.760 58.200 0.186 0.000 0.980 96 S CB 1.913 65.184 63.200 0.119 0.000 1.048 96 S HN 0.466 nan 8.310 nan 0.000 0.483 97 L N 3.093 124.443 121.223 0.211 0.000 2.287 97 L HA 0.670 4.989 4.340 -0.035 0.000 0.287 97 L C -0.641 176.393 176.870 0.273 0.000 1.022 97 L CA 0.138 55.100 54.840 0.203 0.000 0.814 97 L CB 1.111 43.221 42.059 0.086 0.000 1.217 97 L HN 0.565 nan 8.230 nan 0.000 0.420 98 S N 3.857 119.682 115.700 0.208 0.000 2.472 98 S HA 0.887 5.337 4.470 -0.035 0.000 0.303 98 S C -0.917 173.740 174.600 0.095 0.000 1.099 98 S CA -0.609 57.645 58.200 0.089 0.000 1.077 98 S CB 1.849 65.096 63.200 0.079 0.000 1.031 98 S HN 0.447 nan 8.310 nan 0.000 0.487 99 V N 2.701 122.645 119.914 0.050 0.000 2.733 99 V HA 0.418 4.517 4.120 -0.035 0.000 0.306 99 V C -0.161 175.990 176.094 0.094 0.000 1.084 99 V CA -1.024 61.350 62.300 0.124 0.000 0.905 99 V CB 2.020 33.933 31.823 0.151 0.000 1.010 99 V HN 0.789 nan 8.190 nan 0.000 0.424 100 K N 3.267 123.736 120.400 0.115 0.000 2.350 100 K HA 0.399 4.698 4.320 -0.035 0.000 0.279 100 K C -1.440 175.307 176.600 0.245 0.000 1.027 100 K CA -0.032 56.331 56.287 0.127 0.000 0.969 100 K CB 0.536 33.096 32.500 0.099 0.000 0.954 100 K HN 0.687 nan 8.250 nan 0.000 0.474 101 F N 4.223 124.184 119.950 0.019 0.000 3.164 101 F HA 0.241 4.745 4.527 -0.039 0.000 0.375 101 F C 0.278 176.086 175.800 0.013 0.000 1.257 101 F CA 0.393 58.408 58.000 0.024 0.000 1.171 101 F CB 0.640 39.656 39.000 0.027 0.000 1.588 101 F HN 0.926 nan 8.300 nan 0.000 0.604 102 G N 4.559 113.207 108.800 -0.253 0.000 2.583 102 G HA2 -0.393 3.546 3.960 -0.035 0.000 0.292 102 G HA3 -0.393 3.546 3.960 -0.035 0.000 0.292 102 G C 0.395 175.218 174.900 -0.128 0.000 1.203 102 G CA 0.454 45.388 45.100 -0.277 0.000 0.987 102 G HN 0.599 nan 8.290 nan 0.000 0.554 103 N N 2.339 120.967 118.700 -0.120 0.000 2.322 103 N HA 0.256 4.976 4.740 -0.035 0.000 0.216 103 N C -0.226 175.268 175.510 -0.028 0.000 1.144 103 N CA 0.675 53.689 53.050 -0.059 0.000 0.830 103 N CB 0.115 38.569 38.487 -0.054 0.000 1.034 103 N HN 0.511 nan 8.380 nan 0.000 0.484 104 D N -1.135 119.257 120.400 -0.013 0.000 2.592 104 D HA 0.408 5.027 4.640 -0.035 0.000 0.263 104 D C -1.052 175.284 176.300 0.060 0.000 1.132 104 D CA -0.499 53.520 54.000 0.032 0.000 0.996 104 D CB 2.603 43.436 40.800 0.056 0.000 1.442 104 D HN -0.343 nan 8.370 nan 0.000 0.486 105 V N 1.920 121.854 119.914 0.033 0.000 2.483 105 V HA 0.352 4.452 4.120 -0.035 0.000 0.297 105 V C -0.249 175.738 176.094 -0.179 0.000 1.027 105 V CA -0.696 61.574 62.300 -0.049 0.000 0.855 105 V CB 1.653 33.428 31.823 -0.081 0.000 0.995 105 V HN 0.408 nan 8.190 nan 0.000 0.424 106 Q N 3.638 123.330 119.800 -0.179 0.000 2.222 106 Q HA 0.540 4.860 4.340 -0.035 0.000 0.252 106 Q C -1.070 174.626 176.000 -0.506 0.000 0.926 106 Q CA -0.657 54.987 55.803 -0.266 0.000 0.899 106 Q CB 1.764 30.410 28.738 -0.154 0.000 1.250 106 Q HN 0.691 nan 8.270 nan 0.000 0.441 107 H N 1.524 120.432 119.070 -0.270 0.000 2.538 107 H HA 0.404 4.955 4.556 -0.008 0.000 0.353 107 H C -1.133 173.907 175.328 -0.480 0.000 1.109 107 H CA -0.402 55.534 56.048 -0.186 0.000 1.192 107 H CB 0.962 30.661 29.762 -0.104 0.000 1.555 107 H HN 0.443 nan 8.280 nan 0.000 0.518 108 F N 1.336 121.291 119.950 0.008 0.000 2.507 108 F HA 0.227 4.735 4.527 -0.031 0.000 0.325 108 F C 0.475 176.217 175.800 -0.096 0.000 1.116 108 F CA -1.039 56.898 58.000 -0.105 0.000 0.930 108 F CB 1.764 40.663 39.000 -0.170 0.000 1.146 108 F HN 0.299 nan 8.300 nan 0.000 0.447 109 K N 2.404 122.782 120.400 -0.036 0.000 2.258 109 K HA 0.523 4.823 4.320 -0.035 0.000 0.284 109 K C -1.313 175.238 176.600 -0.082 0.000 1.051 109 K CA -0.263 55.992 56.287 -0.055 0.000 0.923 109 K CB 0.944 33.373 32.500 -0.118 0.000 1.046 109 K HN 0.477 nan 8.250 nan 0.000 0.474 110 V N 7.165 127.087 119.914 0.014 0.000 2.372 110 V HA 0.181 4.280 4.120 -0.035 0.000 0.261 110 V C 0.149 176.215 176.094 -0.046 0.000 1.055 110 V CA -0.506 61.819 62.300 0.043 0.000 0.930 110 V CB -0.237 31.742 31.823 0.260 0.000 1.031 110 V HN 0.678 nan 8.190 nan 0.000 0.479 111 L N 6.208 127.227 121.223 -0.340 0.000 2.418 111 L HA 0.597 4.916 4.340 -0.035 0.000 0.265 111 L C 0.430 177.093 176.870 -0.345 0.000 1.143 111 L CA -0.442 54.069 54.840 -0.549 0.000 0.809 111 L CB 0.503 41.834 42.059 -1.212 0.000 1.124 111 L HN 0.463 nan 8.230 nan 0.000 0.456 112 R N 0.923 121.359 120.500 -0.107 0.000 2.670 112 R HA 0.405 4.724 4.340 -0.035 0.000 0.289 112 R C -1.112 175.346 176.300 0.263 0.000 0.965 112 R CA -0.932 55.222 56.100 0.089 0.000 0.899 112 R CB 1.734 32.021 30.300 -0.022 0.000 1.173 112 R HN 0.684 nan 8.270 nan 0.000 0.456 113 D N -0.477 120.094 120.400 0.284 0.000 2.549 113 D HA 0.232 4.852 4.640 -0.035 0.000 0.270 113 D C 1.142 177.477 176.300 0.058 0.000 1.181 113 D CA -0.613 53.494 54.000 0.178 0.000 1.070 113 D CB 0.081 40.914 40.800 0.056 0.000 1.154 113 D HN 0.421 nan 8.370 nan 0.000 0.602 114 G N -1.243 107.574 108.800 0.027 0.000 2.509 114 G HA2 0.032 3.971 3.960 -0.035 0.000 0.218 114 G HA3 0.032 3.971 3.960 -0.035 0.000 0.218 114 G C 1.091 175.988 174.900 -0.004 0.000 1.124 114 G CA 0.716 45.821 45.100 0.008 0.000 0.776 114 G HN 0.641 nan 8.290 nan 0.000 0.547 115 A N -0.502 122.311 122.820 -0.012 0.000 2.345 115 A HA 0.515 4.815 4.320 -0.035 0.000 0.225 115 A C 1.906 179.478 177.584 -0.019 0.000 1.243 115 A CA 1.060 53.088 52.037 -0.015 0.000 0.875 115 A CB -0.324 18.662 19.000 -0.023 0.000 0.929 115 A HN 1.443 nan 8.150 nan 0.000 0.502 116 G N -0.200 108.580 108.800 -0.033 0.000 2.162 116 G HA2 -0.270 3.669 3.960 -0.035 0.000 0.260 116 G HA3 -0.270 3.669 3.960 -0.035 0.000 0.260 116 G C 0.272 175.068 174.900 -0.173 0.000 0.976 116 G CA 0.575 45.621 45.100 -0.090 0.000 0.655 116 G HN 0.574 nan 8.290 nan 0.000 0.533 117 K N -0.590 119.773 120.400 -0.061 0.000 2.219 117 K HA 0.493 4.792 4.320 -0.035 0.000 0.258 117 K C -0.303 176.345 176.600 0.079 0.000 1.008 117 K CA -0.123 56.180 56.287 0.028 0.000 0.928 117 K CB 0.506 33.033 32.500 0.045 0.000 0.983 117 K HN 0.232 nan 8.250 nan 0.000 0.484 118 Y N 1.064 121.563 120.300 0.332 0.000 2.420 118 Y HA 0.466 4.994 4.550 -0.037 0.000 0.334 118 Y C -0.063 176.194 175.900 0.595 0.000 1.094 118 Y CA -0.762 57.578 58.100 0.399 0.000 1.126 118 Y CB 1.041 39.676 38.460 0.292 0.000 1.217 118 Y HN 0.508 nan 8.280 nan 0.000 0.462 119 F N -1.059 119.093 119.950 0.337 0.000 2.741 119 F HA 0.581 5.090 4.527 -0.029 0.000 0.311 119 F C -1.360 174.519 175.800 0.133 0.000 1.149 119 F CA -1.157 57.011 58.000 0.280 0.000 0.930 119 F CB 1.033 40.117 39.000 0.139 0.000 1.312 119 F HN 0.295 nan 8.300 nan 0.000 0.450 120 L N -0.852 120.482 121.223 0.185 0.000 2.600 120 L HA 0.336 4.656 4.340 -0.035 0.000 0.213 120 L C 0.492 177.085 176.870 -0.462 0.000 1.045 120 L CA 0.249 54.906 54.840 -0.305 0.000 0.863 120 L CB 0.321 42.139 42.059 -0.400 0.000 1.189 120 L HN 0.797 nan 8.230 nan 0.000 0.484 121 W N -1.807 119.688 121.300 0.326 0.000 4.473 121 W HA 0.299 4.940 4.660 -0.032 0.000 0.236 121 W C 1.639 178.345 176.519 0.312 0.000 3.424 121 W CA -0.058 57.450 57.345 0.273 0.000 1.244 121 W CB -0.078 29.500 29.460 0.196 0.000 2.099 121 W HN -0.495 nan 8.180 nan 0.000 0.363 122 V N 0.112 120.296 119.914 0.451 0.000 2.911 122 V HA 0.116 4.215 4.120 -0.035 0.000 0.237 122 V C 0.444 176.533 176.094 -0.008 0.000 1.156 122 V CA 0.075 62.480 62.300 0.176 0.000 1.180 122 V CB -0.150 31.745 31.823 0.120 0.000 0.932 122 V HN -0.073 nan 8.190 nan 0.000 0.483 123 V N 2.448 122.355 119.914 -0.010 0.000 2.585 123 V HA 0.077 4.176 4.120 -0.035 0.000 0.296 123 V C 0.201 175.979 176.094 -0.527 0.000 1.035 123 V CA 0.391 62.500 62.300 -0.319 0.000 1.084 123 V CB 0.314 31.879 31.823 -0.429 0.000 0.953 123 V HN 0.402 nan 8.190 nan 0.000 0.483 124 K N 4.305 124.302 120.400 -0.672 0.000 2.156 124 K HA 0.701 5.000 4.320 -0.035 0.000 0.250 124 K C -1.239 174.865 176.600 -0.826 0.000 0.955 124 K CA -0.370 55.586 56.287 -0.551 0.000 0.855 124 K CB 1.771 34.041 32.500 -0.384 0.000 1.101 124 K HN 0.434 nan 8.250 nan 0.000 0.434 125 F N 0.242 120.240 119.950 0.080 0.000 2.577 125 F HA 0.294 4.800 4.527 -0.035 0.000 0.318 125 F C 1.008 176.923 175.800 0.191 0.000 1.065 125 F CA -0.979 57.070 58.000 0.083 0.000 0.929 125 F CB 1.367 40.407 39.000 0.066 0.000 1.237 125 F HN 0.409 nan 8.300 nan 0.000 0.468 126 N N 0.125 119.028 118.700 0.339 0.000 2.336 126 N HA 0.072 4.792 4.740 -0.035 0.000 0.189 126 N C -0.691 175.034 175.510 0.358 0.000 1.113 126 N CA 0.221 53.444 53.050 0.289 0.000 0.858 126 N CB 0.345 38.933 38.487 0.168 0.000 0.970 126 N HN 0.597 nan 8.380 nan 0.000 0.471 127 S N -2.114 113.769 115.700 0.305 0.000 2.567 127 S HA 0.333 4.782 4.470 -0.035 0.000 0.270 127 S C 0.552 174.983 174.600 -0.282 0.000 1.152 127 S CA -0.783 57.431 58.200 0.023 0.000 0.835 127 S CB 0.537 63.766 63.200 0.049 0.000 1.115 127 S HN -0.076 nan 8.310 nan 0.000 0.459 128 L N 1.517 122.379 121.223 -0.601 0.000 2.083 128 L HA -0.063 4.256 4.340 -0.035 0.000 0.209 128 L C 2.665 179.378 176.870 -0.260 0.000 1.083 128 L CA 1.771 56.315 54.840 -0.493 0.000 0.752 128 L CB -0.721 41.113 42.059 -0.376 0.000 0.899 128 L HN 0.903 nan 8.230 nan 0.000 0.433 129 N N -0.103 118.590 118.700 -0.011 0.000 2.094 129 N HA -0.243 4.476 4.740 -0.035 0.000 0.191 129 N C 1.755 177.208 175.510 -0.095 0.000 1.023 129 N CA 1.406 54.510 53.050 0.090 0.000 0.857 129 N CB 0.134 38.728 38.487 0.180 0.000 1.013 129 N HN 0.364 nan 8.380 nan 0.000 0.426 130 E N 0.331 120.471 120.200 -0.101 0.000 2.112 130 E HA -0.123 4.206 4.350 -0.035 0.000 0.190 130 E C 2.055 178.353 176.600 -0.503 0.000 0.979 130 E CA 0.385 56.714 56.400 -0.119 0.000 0.814 130 E CB -0.004 29.750 29.700 0.092 0.000 0.762 130 E HN 0.369 nan 8.360 nan 0.000 0.460 131 L N 0.668 121.438 121.223 -0.755 0.000 2.012 131 L HA -0.204 4.116 4.340 -0.035 0.000 0.210 131 L C 2.268 178.717 176.870 -0.702 0.000 1.073 131 L CA 1.115 55.196 54.840 -1.266 0.000 0.748 131 L CB -0.143 41.498 42.059 -0.696 0.000 0.891 131 L HN 0.004 nan 8.230 nan 0.000 0.431 132 V N 0.235 119.785 119.914 -0.608 0.000 2.261 132 V HA -0.317 3.782 4.120 -0.035 0.000 0.246 132 V C 2.184 177.992 176.094 -0.476 0.000 1.047 132 V CA 2.206 64.097 62.300 -0.682 0.000 1.015 132 V CB -0.693 30.493 31.823 -1.063 0.000 0.642 132 V HN 0.528 nan 8.190 nan 0.000 0.446 133 D N -1.372 118.832 120.400 -0.328 0.000 2.178 133 D HA -0.189 4.430 4.640 -0.035 0.000 0.201 133 D C 1.879 178.096 176.300 -0.139 0.000 0.980 133 D CA 1.362 55.259 54.000 -0.173 0.000 0.842 133 D CB -0.275 40.484 40.800 -0.068 0.000 0.948 133 D HN 0.617 nan 8.370 nan 0.000 0.472 134 Y N 1.057 121.146 120.300 -0.352 0.000 2.242 134 Y HA -0.185 4.343 4.550 -0.036 0.000 0.291 134 Y C 1.916 177.582 175.900 -0.391 0.000 1.137 134 Y CA 1.514 59.411 58.100 -0.338 0.000 1.181 134 Y CB -0.120 38.100 38.460 -0.399 0.000 0.989 134 Y HN 0.107 nan 8.280 nan 0.000 0.527 135 H N 0.267 119.270 119.070 -0.111 0.000 2.553 135 H HA 0.143 4.679 4.556 -0.032 0.000 0.269 135 H C 1.590 176.791 175.328 -0.210 0.000 1.011 135 H CA 0.513 56.443 56.048 -0.196 0.000 1.150 135 H CB 0.085 29.680 29.762 -0.278 0.000 1.339 135 H HN 0.478 nan 8.280 nan 0.000 0.604 136 R N -0.593 119.830 120.500 -0.127 0.000 2.210 136 R HA 0.069 4.389 4.340 -0.035 0.000 0.203 136 R C 1.377 177.669 176.300 -0.013 0.000 1.010 136 R CA 0.605 56.663 56.100 -0.070 0.000 1.008 136 R CB 0.574 30.821 30.300 -0.089 0.000 0.923 136 R HN 0.035 nan 8.270 nan 0.000 0.469 137 S N -0.928 114.733 115.700 -0.065 0.000 2.575 137 S HA 0.115 4.564 4.470 -0.035 0.000 0.230 137 S C 0.329 174.941 174.600 0.020 0.000 1.062 137 S CA 0.056 58.191 58.200 -0.109 0.000 0.913 137 S CB 1.261 64.350 63.200 -0.186 0.000 0.837 137 S HN 0.085 nan 8.310 nan 0.000 0.487 138 T N 1.913 116.431 114.554 -0.060 0.000 2.829 138 T HA 0.418 4.747 4.350 -0.035 0.000 0.280 138 T C -0.304 174.426 174.700 0.050 0.000 0.999 138 T CA -0.378 61.700 62.100 -0.037 0.000 0.983 138 T CB 1.807 70.395 68.868 -0.466 0.000 0.968 138 T HN 0.091 nan 8.240 nan 0.000 0.446 139 S N 1.508 117.119 115.700 -0.148 0.000 2.546 139 S HA 0.002 4.452 4.470 -0.035 0.000 0.290 139 S C 1.507 176.010 174.600 -0.162 0.000 1.290 139 S CA -0.429 57.500 58.200 -0.451 0.000 1.069 139 S CB 0.350 63.208 63.200 -0.570 0.000 0.846 139 S HN 0.608 nan 8.310 nan 0.000 0.495 140 V N 4.469 124.191 119.914 -0.320 0.000 3.078 140 V HA 0.060 4.159 4.120 -0.035 0.000 0.265 140 V C 0.909 176.801 176.094 -0.337 0.000 1.122 140 V CA 1.771 63.705 62.300 -0.610 0.000 1.141 140 V CB -0.155 31.148 31.823 -0.867 0.000 0.735 140 V HN 0.821 nan 8.190 nan 0.000 0.498 141 S N -1.117 114.472 115.700 -0.185 0.000 2.542 141 S HA 0.477 4.926 4.470 -0.035 0.000 0.293 141 S C 0.550 174.912 174.600 -0.396 0.000 1.089 141 S CA -0.807 57.427 58.200 0.057 0.000 0.961 141 S CB 1.714 64.993 63.200 0.132 0.000 1.062 141 S HN 0.379 nan 8.310 nan 0.000 0.483 142 R N 1.955 121.917 120.500 -0.896 0.000 2.310 142 R HA 0.183 4.502 4.340 -0.035 0.000 0.202 142 R C 0.605 176.646 176.300 -0.432 0.000 0.933 142 R CA 0.228 55.825 56.100 -0.837 0.000 1.054 142 R CB -0.010 29.534 30.300 -1.261 0.000 0.985 142 R HN 0.548 nan 8.270 nan 0.000 0.489 143 N N 0.067 118.601 118.700 -0.278 0.000 2.428 143 N HA 0.010 4.729 4.740 -0.035 0.000 0.181 143 N C 0.098 175.535 175.510 -0.122 0.000 1.028 143 N CA 0.815 53.780 53.050 -0.141 0.000 0.877 143 N CB 0.397 38.854 38.487 -0.051 0.000 1.064 143 N HN 0.034 nan 8.380 nan 0.000 0.434 144 Q N -0.153 119.547 119.800 -0.166 0.000 2.458 144 Q HA 0.390 4.710 4.340 -0.035 0.000 0.282 144 Q C -0.980 174.865 176.000 -0.257 0.000 1.106 144 Q CA -0.597 55.105 55.803 -0.168 0.000 0.814 144 Q CB 1.625 30.240 28.738 -0.206 0.000 1.425 144 Q HN -0.061 nan 8.270 nan 0.000 0.437 145 Q N 1.296 120.967 119.800 -0.214 0.000 2.361 145 Q HA 0.410 4.729 4.340 -0.035 0.000 0.250 145 Q C -0.879 174.854 176.000 -0.445 0.000 1.023 145 Q CA 0.265 55.848 55.803 -0.368 0.000 0.915 145 Q CB 0.204 28.835 28.738 -0.179 0.000 1.238 145 Q HN 0.515 nan 8.270 nan 0.000 0.451 146 I N 3.399 123.571 120.570 -0.663 0.000 2.497 146 I HA 0.323 4.472 4.170 -0.035 0.000 0.284 146 I C -0.802 174.955 176.117 -0.600 0.000 1.060 146 I CA -0.581 60.436 61.300 -0.471 0.000 1.071 146 I CB 1.098 38.868 38.000 -0.382 0.000 1.216 146 I HN 0.294 nan 8.210 nan 0.000 0.442 147 F N 5.771 125.682 119.950 -0.067 0.000 2.420 147 F HA 0.491 4.999 4.527 -0.033 0.000 0.342 147 F C 0.316 176.050 175.800 -0.110 0.000 1.113 147 F CA -0.775 57.167 58.000 -0.098 0.000 1.059 147 F CB 1.132 40.089 39.000 -0.072 0.000 1.128 147 F HN 0.139 nan 8.300 nan 0.000 0.475 148 L N 4.774 125.961 121.223 -0.059 0.000 2.416 148 L HA 0.445 4.765 4.340 -0.035 0.000 0.272 148 L C -0.017 176.864 176.870 0.018 0.000 1.161 148 L CA -0.193 54.517 54.840 -0.217 0.000 0.845 148 L CB 0.565 42.132 42.059 -0.820 0.000 1.119 148 L HN 0.735 nan 8.230 nan 0.000 0.464 149 R N 0.450 121.104 120.500 0.257 0.000 2.626 149 R HA 0.450 4.769 4.340 -0.035 0.000 0.274 149 R C -1.565 174.973 176.300 0.397 0.000 1.031 149 R CA -1.090 55.176 56.100 0.276 0.000 0.898 149 R CB 1.409 31.792 30.300 0.138 0.000 1.222 149 R HN 0.294 nan 8.270 nan 0.000 0.455 150 D N 2.144 122.718 120.400 0.290 0.000 2.443 150 D HA 0.103 4.722 4.640 -0.035 0.000 0.239 150 D C 0.510 176.868 176.300 0.097 0.000 1.136 150 D CA 0.167 54.271 54.000 0.173 0.000 0.879 150 D CB 0.707 41.611 40.800 0.173 0.000 1.195 150 D HN 0.373 nan 8.370 nan 0.000 0.443 151 I N 1.802 122.381 120.570 0.014 0.000 2.752 151 I HA -0.112 4.038 4.170 -0.035 0.000 0.287 151 I C 1.111 177.274 176.117 0.077 0.000 1.188 151 I CA 0.654 61.979 61.300 0.042 0.000 1.427 151 I CB 0.394 38.413 38.000 0.031 0.000 1.365 151 I HN 0.131 nan 8.210 nan 0.000 0.585 152 E N 5.226 125.478 120.200 0.088 0.000 2.191 152 E HA 0.227 4.556 4.350 -0.035 0.000 0.278 152 E C -0.785 175.852 176.600 0.063 0.000 0.972 152 E CA -0.840 55.611 56.400 0.084 0.000 0.804 152 E CB 1.217 30.982 29.700 0.109 0.000 1.110 152 E HN 0.373 nan 8.360 nan 0.000 0.394 153 Q N 1.292 121.124 119.800 0.053 0.000 2.263 153 Q HA 0.064 4.383 4.340 -0.035 0.000 0.289 153 Q C -0.755 175.265 176.000 0.033 0.000 1.061 153 Q CA 0.224 56.050 55.803 0.039 0.000 0.927 153 Q CB 0.593 29.349 28.738 0.029 0.000 1.154 153 Q HN 0.348 nan 8.270 nan 0.000 0.378 154 V N 2.872 122.801 119.914 0.025 0.000 2.383 154 V HA 0.291 4.391 4.120 -0.035 0.000 0.264 154 V C -2.196 173.906 176.094 0.014 0.000 1.001 154 V CA -1.579 60.732 62.300 0.019 0.000 0.828 154 V CB 1.026 32.858 31.823 0.016 0.000 1.069 154 V HN 0.668 nan 8.190 nan 0.000 0.451 155 P HA -0.170 nan 4.420 nan 0.000 0.217 155 P C 1.415 178.729 177.300 0.023 0.000 1.148 155 P CA 1.438 64.548 63.100 0.017 0.000 0.834 155 P CB 0.272 31.983 31.700 0.018 0.000 0.783 156 Q N -1.572 118.242 119.800 0.023 0.000 2.425 156 Q HA 0.053 4.373 4.340 -0.035 0.000 0.204 156 Q C 0.709 176.729 176.000 0.034 0.000 0.933 156 Q CA 0.700 56.520 55.803 0.029 0.000 0.939 156 Q CB 0.116 28.868 28.738 0.023 0.000 1.044 156 Q HN 0.365 nan 8.270 nan 0.000 0.513 157 Q N 1.103 120.918 119.800 0.025 0.000 2.831 157 Q HA 0.244 4.563 4.340 -0.035 0.000 0.366 157 Q C -2.408 173.595 176.000 0.005 0.000 0.899 157 Q CA -1.506 54.312 55.803 0.025 0.000 0.987 157 Q CB 1.277 30.024 28.738 0.015 0.000 1.382 157 Q HN 0.159 nan 8.270 nan 0.000 0.403 158 P HA 0.145 nan 4.420 nan 0.000 0.277 158 P C -0.493 176.695 177.300 -0.188 0.000 1.240 158 P CA -0.096 62.927 63.100 -0.129 0.000 0.798 158 P CB 1.531 33.124 31.700 -0.178 0.000 0.979 159 T N 2.032 116.404 114.554 -0.302 0.000 2.829 159 T HA 0.481 4.810 4.350 -0.035 0.000 0.280 159 T C -0.728 173.722 174.700 -0.417 0.000 0.999 159 T CA -0.056 61.923 62.100 -0.202 0.000 0.983 159 T CB 0.481 69.302 68.868 -0.080 0.000 0.968 159 T HN 0.201 nan 8.240 nan 0.000 0.446 160 Y N 0.969 121.289 120.300 0.033 0.000 2.429 160 Y HA 0.608 5.134 4.550 -0.039 0.000 0.342 160 Y C 0.322 176.241 175.900 0.032 0.000 1.004 160 Y CA -1.105 57.016 58.100 0.034 0.000 1.075 160 Y CB 1.501 39.977 38.460 0.025 0.000 1.214 160 Y HN 0.494 nan 8.280 nan 0.000 0.455 161 V N -0.530 119.485 119.914 0.167 0.000 2.994 161 V HA 0.589 4.688 4.120 -0.035 0.000 0.318 161 V C -0.585 175.578 176.094 0.116 0.000 1.085 161 V CA -1.342 61.026 62.300 0.114 0.000 0.998 161 V CB 1.580 33.452 31.823 0.083 0.000 1.063 161 V HN 0.763 nan 8.190 nan 0.000 0.447 162 Q N 0.998 120.845 119.800 0.079 0.000 2.306 162 Q HA 0.705 5.024 4.340 -0.035 0.000 0.241 162 Q C 0.109 176.141 176.000 0.055 0.000 0.948 162 Q CA -0.144 55.696 55.803 0.061 0.000 0.886 162 Q CB 1.686 30.449 28.738 0.042 0.000 1.227 162 Q HN 1.098 nan 8.270 nan 0.000 0.457 163 A N 0.000 122.848 122.820 0.047 0.000 2.254 163 A HA 0.000 4.299 4.320 -0.035 0.000 0.244 163 A CA 0.000 52.061 52.037 0.039 0.000 0.836 163 A CB 0.000 19.022 19.000 0.037 0.000 0.831 163 A HN 0.000 nan 8.150 nan 0.000 0.486