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 1bm2_1_A 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 0.000 176.253 176.300 -0.078 0.000 1.140 55 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 55 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 56 K N 2.035 122.372 120.400 -0.105 0.000 2.375 56 K HA 0.746 5.067 4.320 0.001 0.000 0.249 56 K C -2.598 173.867 176.600 -0.225 0.000 0.942 56 K CA -1.497 54.716 56.287 -0.124 0.000 0.806 56 K CB 2.449 34.902 32.500 -0.078 0.000 1.227 56 K HN 0.505 nan 8.250 nan 0.000 0.430 57 P HA 0.055 nan 4.420 nan 0.000 0.272 57 P C -0.887 176.189 177.300 -0.373 0.000 1.223 57 P CA -0.158 62.743 63.100 -0.332 0.000 0.784 57 P CB 0.512 32.079 31.700 -0.222 0.000 0.923 58 H N 2.460 121.312 119.070 -0.364 0.000 2.803 58 H HA 0.063 4.620 4.556 0.001 0.000 0.330 58 H C -1.229 173.784 175.328 -0.525 0.000 1.057 58 H CA -1.193 54.502 56.048 -0.588 0.000 1.458 58 H CB 0.351 29.311 29.762 -1.337 0.000 1.470 58 H HN 0.385 nan 8.280 nan 0.000 0.560 59 P HA -0.041 nan 4.420 nan 0.000 0.245 59 P C 0.867 178.216 177.300 0.080 0.000 1.212 59 P CA 0.574 63.648 63.100 -0.042 0.000 0.774 59 P CB 0.089 31.835 31.700 0.076 0.000 0.999 60 W N -2.443 118.929 121.300 0.121 0.000 3.220 60 W HA 0.338 4.998 4.660 -0.001 0.000 0.328 60 W C -0.491 176.207 176.519 0.299 0.000 1.205 60 W CA -0.667 56.725 57.345 0.078 0.000 1.773 60 W CB -0.743 28.593 29.460 -0.208 0.000 1.086 60 W HN -0.231 nan 8.180 nan 0.000 0.622 61 F N 1.909 121.885 119.950 0.044 0.000 2.390 61 F HA 0.344 4.871 4.527 -0.000 0.000 0.361 61 F C -0.114 175.714 175.800 0.046 0.000 1.124 61 F CA -1.315 56.753 58.000 0.113 0.000 1.149 61 F CB 0.495 39.406 39.000 -0.148 0.000 1.160 61 F HN -0.286 nan 8.300 nan 0.000 0.501 62 F N 3.652 123.308 119.950 -0.491 0.000 2.678 62 F HA 0.343 4.870 4.527 0.000 0.000 0.305 62 F C 1.439 176.977 175.800 -0.436 0.000 1.090 62 F CA 0.275 58.075 58.000 -0.334 0.000 1.272 62 F CB -0.242 38.659 39.000 -0.164 0.000 1.060 62 F HN 0.734 nan 8.300 nan 0.000 0.576 63 G N 1.005 109.300 108.800 -0.840 0.000 2.566 63 G HA2 -0.404 3.557 3.960 0.001 0.000 0.280 63 G HA3 -0.404 3.557 3.960 0.001 0.000 0.280 63 G C 0.138 174.950 174.900 -0.146 0.000 1.225 63 G CA -0.007 44.831 45.100 -0.436 0.000 0.966 63 G HN 0.292 nan 8.290 nan 0.000 0.560 64 K N 1.473 121.853 120.400 -0.034 0.000 2.183 64 K HA 0.531 4.851 4.320 0.001 0.000 0.272 64 K C 0.460 177.062 176.600 0.003 0.000 1.113 64 K CA -0.023 56.259 56.287 -0.008 0.000 0.949 64 K CB -0.661 31.843 32.500 0.006 0.000 1.365 64 K HN 0.755 nan 8.250 nan 0.000 0.420 65 I N 0.619 121.194 120.570 0.008 0.000 2.608 65 I HA 0.628 4.798 4.170 0.001 0.000 0.295 65 I C -2.610 173.505 176.117 -0.003 0.000 1.049 65 I CA -3.162 58.149 61.300 0.018 0.000 1.063 65 I CB 1.932 39.962 38.000 0.051 0.000 1.248 65 I HN 0.278 nan 8.210 nan 0.000 0.424 66 P HA 0.191 nan 4.420 nan 0.000 0.269 66 P C 0.400 177.677 177.300 -0.038 0.000 1.215 66 P CA -0.414 62.670 63.100 -0.028 0.000 0.780 66 P CB 0.790 32.476 31.700 -0.024 0.000 0.898 67 R N 2.505 122.959 120.500 -0.076 0.000 2.096 67 R HA -0.242 4.099 4.340 0.001 0.000 0.240 67 R C 1.821 178.083 176.300 -0.064 0.000 1.139 67 R CA 2.226 58.247 56.100 -0.131 0.000 0.952 67 R CB -0.974 29.173 30.300 -0.256 0.000 0.854 67 R HN 0.553 nan 8.270 nan 0.000 0.436 68 A N 0.674 123.463 122.820 -0.051 0.000 1.972 68 A HA -0.189 4.132 4.320 0.001 0.000 0.219 68 A C 2.045 179.628 177.584 -0.002 0.000 1.169 68 A CA 1.742 53.769 52.037 -0.017 0.000 0.635 68 A CB -0.394 18.593 19.000 -0.021 0.000 0.810 68 A HN 0.296 nan 8.150 nan 0.000 0.446 69 K N 0.224 120.620 120.400 -0.007 0.000 2.057 69 K HA 0.085 4.406 4.320 0.001 0.000 0.206 69 K C 2.018 178.609 176.600 -0.015 0.000 1.050 69 K CA 1.524 57.808 56.287 -0.004 0.000 0.935 69 K CB -0.616 31.885 32.500 0.002 0.000 0.715 69 K HN 0.302 nan 8.250 nan 0.000 0.439 70 A N 0.871 123.681 122.820 -0.016 0.000 1.902 70 A HA -0.190 4.131 4.320 0.001 0.000 0.217 70 A C 1.992 179.569 177.584 -0.012 0.000 1.181 70 A CA 1.916 53.927 52.037 -0.043 0.000 0.623 70 A CB -0.595 18.411 19.000 0.009 0.000 0.818 70 A HN 0.506 nan 8.150 nan 0.000 0.443 71 E N -0.683 119.550 120.200 0.055 0.000 2.110 71 E HA -0.223 4.127 4.350 0.001 0.000 0.193 71 E C 2.048 178.650 176.600 0.005 0.000 0.988 71 E CA 1.207 57.636 56.400 0.049 0.000 0.804 71 E CB -0.134 29.622 29.700 0.093 0.000 0.745 71 E HN 0.807 nan 8.360 nan 0.000 0.458 72 E N 0.606 120.807 120.200 0.001 0.000 2.038 72 E HA -0.231 4.120 4.350 0.001 0.000 0.195 72 E C 2.092 178.682 176.600 -0.017 0.000 1.000 72 E CA 1.478 57.875 56.400 -0.005 0.000 0.803 72 E CB 0.017 29.716 29.700 -0.002 0.000 0.750 72 E HN 0.212 nan 8.360 nan 0.000 0.448 73 M N 0.199 119.778 119.600 -0.035 0.000 2.132 73 M HA -0.140 4.341 4.480 0.001 0.000 0.263 73 M C 2.418 178.682 176.300 -0.059 0.000 1.065 73 M CA 1.213 56.485 55.300 -0.047 0.000 1.122 73 M CB -0.233 32.313 32.600 -0.091 0.000 1.365 73 M HN 0.161 nan 8.290 nan 0.000 0.411 74 L N -0.500 120.675 121.223 -0.080 0.000 2.093 74 L HA -0.141 4.199 4.340 0.001 0.000 0.208 74 L C 2.576 179.417 176.870 -0.049 0.000 1.085 74 L CA 0.850 55.643 54.840 -0.079 0.000 0.755 74 L CB -0.581 41.425 42.059 -0.088 0.000 0.904 74 L HN 0.269 nan 8.230 nan 0.000 0.435 75 S N -0.120 115.561 115.700 -0.032 0.000 2.419 75 S HA -0.179 4.291 4.470 0.001 0.000 0.235 75 S C 1.818 176.409 174.600 -0.014 0.000 1.019 75 S CA 1.233 59.421 58.200 -0.021 0.000 0.982 75 S CB -0.122 63.071 63.200 -0.012 0.000 0.789 75 S HN 0.393 nan 8.310 nan 0.000 0.490 76 K N 0.632 121.026 120.400 -0.010 0.000 2.365 76 K HA 0.078 4.398 4.320 0.001 0.000 0.199 76 K C 0.596 177.205 176.600 0.015 0.000 1.045 76 K CA 0.373 56.663 56.287 0.004 0.000 0.962 76 K CB 0.091 32.596 32.500 0.008 0.000 0.759 76 K HN 0.266 nan 8.250 nan 0.000 0.469 77 Q N 0.799 120.601 119.800 0.002 0.000 2.392 77 Q HA 0.023 4.364 4.340 0.001 0.000 0.262 77 Q C 0.763 176.794 176.000 0.052 0.000 1.003 77 Q CA 0.671 56.487 55.803 0.022 0.000 0.888 77 Q CB 0.839 29.535 28.738 -0.069 0.000 1.260 77 Q HN 0.204 nan 8.270 nan 0.000 0.435 78 R N 0.963 121.555 120.500 0.153 0.000 2.246 78 R HA 0.014 4.354 4.340 0.001 0.000 0.199 78 R C 0.384 176.804 176.300 0.200 0.000 0.984 78 R CA 0.377 56.567 56.100 0.150 0.000 1.015 78 R CB 0.210 30.594 30.300 0.140 0.000 0.930 78 R HN 0.588 nan 8.270 nan 0.000 0.475 79 H N -0.459 118.638 119.070 0.045 0.000 2.538 79 H HA 0.335 4.892 4.556 0.003 0.000 0.353 79 H C -1.026 174.354 175.328 0.086 0.000 1.109 79 H CA -1.274 54.811 56.048 0.062 0.000 1.192 79 H CB 0.858 30.665 29.762 0.075 0.000 1.555 79 H HN -0.252 nan 8.280 nan 0.000 0.518 80 D N 1.460 121.923 120.400 0.105 0.000 2.443 80 D HA 0.255 4.895 4.640 0.001 0.000 0.239 80 D C 1.504 177.891 176.300 0.144 0.000 1.136 80 D CA 2.098 56.170 54.000 0.120 0.000 0.879 80 D CB 0.735 41.644 40.800 0.181 0.000 1.195 80 D HN 0.970 nan 8.370 nan 0.000 0.443 81 G N 0.869 109.755 108.800 0.144 0.000 2.217 81 G HA2 -0.216 3.744 3.960 0.001 0.000 0.246 81 G HA3 -0.216 3.744 3.960 0.001 0.000 0.246 81 G C 0.526 175.501 174.900 0.125 0.000 0.990 81 G CA 0.253 45.426 45.100 0.123 0.000 0.627 81 G HN 0.876 nan 8.290 nan 0.000 0.522 82 A N 0.380 123.156 122.820 -0.074 0.000 2.546 82 A HA 0.601 4.922 4.320 0.001 0.000 0.243 82 A C 0.098 177.738 177.584 0.093 0.000 1.063 82 A CA 1.213 53.162 52.037 -0.147 0.000 0.757 82 A CB -0.321 18.397 19.000 -0.470 0.000 0.991 82 A HN 1.867 nan 8.150 nan 0.000 0.503 83 F N 0.874 120.787 119.950 -0.061 0.000 2.715 83 F HA 0.816 5.343 4.527 -0.000 0.000 0.318 83 F C -1.268 174.526 175.800 -0.010 0.000 1.141 83 F CA -1.868 56.101 58.000 -0.052 0.000 0.950 83 F CB 1.145 40.105 39.000 -0.067 0.000 1.374 83 F HN 0.685 nan 8.300 nan 0.000 0.477 84 L N 0.424 121.587 121.223 -0.102 0.000 2.582 84 L HA 0.735 5.076 4.340 0.001 0.000 0.257 84 L C -1.989 174.983 176.870 0.171 0.000 0.974 84 L CA -1.029 53.739 54.840 -0.121 0.000 0.851 84 L CB 1.827 43.606 42.059 -0.466 0.000 1.424 84 L HN 0.648 nan 8.230 nan 0.000 0.412 85 I N 2.152 122.913 120.570 0.318 0.000 2.377 85 I HA 0.629 4.799 4.170 0.001 0.000 0.293 85 I C -0.170 176.075 176.117 0.214 0.000 0.987 85 I CA -0.297 61.208 61.300 0.341 0.000 1.185 85 I CB 1.681 40.005 38.000 0.540 0.000 1.341 85 I HN 0.921 nan 8.210 nan 0.000 0.455 86 R N 3.980 124.598 120.500 0.196 0.000 2.837 86 R HA 0.616 4.957 4.340 0.001 0.000 0.271 86 R C -0.936 175.477 176.300 0.188 0.000 0.993 86 R CA -0.913 55.243 56.100 0.095 0.000 0.931 86 R CB 1.894 32.227 30.300 0.056 0.000 1.206 86 R HN 0.421 nan 8.270 nan 0.000 0.474 87 E N 1.398 121.650 120.200 0.086 0.000 2.290 87 E HA 0.051 4.401 4.350 0.001 0.000 0.277 87 E C -0.379 176.198 176.600 -0.039 0.000 1.035 87 E CA -0.246 56.150 56.400 -0.007 0.000 0.873 87 E CB 1.430 31.105 29.700 -0.042 0.000 1.029 87 E HN 0.481 nan 8.360 nan 0.000 0.419 88 S N 2.131 117.789 115.700 -0.070 0.000 2.563 88 S HA -0.089 4.382 4.470 0.001 0.000 0.284 88 S C 1.074 175.635 174.600 -0.065 0.000 1.331 88 S CA 0.220 58.388 58.200 -0.054 0.000 1.047 88 S CB 0.481 63.648 63.200 -0.055 0.000 0.859 88 S HN 0.632 nan 8.310 nan 0.000 0.514 89 E N 2.422 122.585 120.200 -0.061 0.000 2.206 89 E HA 0.009 4.360 4.350 0.001 0.000 0.195 89 E C 1.919 178.484 176.600 -0.058 0.000 0.935 89 E CA 0.733 57.097 56.400 -0.059 0.000 0.875 89 E CB -0.604 29.061 29.700 -0.059 0.000 0.841 89 E HN 0.667 nan 8.360 nan 0.000 0.477 90 S N 1.218 116.879 115.700 -0.064 0.000 2.399 90 S HA 0.029 4.500 4.470 0.001 0.000 0.231 90 S C 1.149 175.718 174.600 -0.052 0.000 1.022 90 S CA 0.501 58.667 58.200 -0.058 0.000 0.983 90 S CB -0.087 63.075 63.200 -0.063 0.000 0.803 90 S HN 0.395 nan 8.310 nan 0.000 0.480 91 A N 2.721 125.508 122.820 -0.056 0.000 2.646 91 A HA 0.618 4.938 4.320 0.001 0.000 0.312 91 A C -2.887 174.653 177.584 -0.073 0.000 1.245 91 A CA -1.831 50.172 52.037 -0.056 0.000 0.755 91 A CB 0.838 19.807 19.000 -0.052 0.000 1.132 91 A HN 0.344 nan 8.150 nan 0.000 0.458 92 P HA 0.262 nan 4.420 nan 0.000 0.268 92 P C 1.030 178.270 177.300 -0.099 0.000 1.205 92 P CA 1.778 64.829 63.100 -0.083 0.000 0.771 92 P CB 1.225 32.891 31.700 -0.056 0.000 0.858 93 G N 2.042 110.751 108.800 -0.152 0.000 2.258 93 G HA2 -0.166 3.795 3.960 0.001 0.000 0.233 93 G HA3 -0.166 3.795 3.960 0.001 0.000 0.233 93 G C -0.012 174.721 174.900 -0.277 0.000 1.006 93 G CA -0.048 44.954 45.100 -0.163 0.000 0.620 93 G HN 0.534 nan 8.290 nan 0.000 0.511 94 D N -0.177 120.070 120.400 -0.255 0.000 2.432 94 D HA 0.733 5.374 4.640 0.001 0.000 0.258 94 D C -0.085 175.972 176.300 -0.406 0.000 1.146 94 D CA -0.054 53.819 54.000 -0.212 0.000 1.015 94 D CB 0.641 41.404 40.800 -0.062 0.000 1.107 94 D HN 0.082 nan 8.370 nan 0.000 0.529 95 F N -0.437 119.587 119.950 0.124 0.000 2.561 95 F HA 0.487 5.014 4.527 0.001 0.000 0.321 95 F C 0.305 176.157 175.800 0.087 0.000 1.065 95 F CA -0.595 57.487 58.000 0.137 0.000 0.934 95 F CB 1.911 41.030 39.000 0.198 0.000 1.215 95 F HN -0.046 nan 8.300 nan 0.000 0.471 96 S N 1.977 117.848 115.700 0.284 0.000 2.548 96 S HA 0.689 5.159 4.470 0.001 0.000 0.286 96 S C -1.738 172.990 174.600 0.213 0.000 1.098 96 S CA -0.571 57.742 58.200 0.188 0.000 0.930 96 S CB 2.118 65.387 63.200 0.116 0.000 1.070 96 S HN 0.507 nan 8.310 nan 0.000 0.480 97 L N 2.492 123.837 121.223 0.205 0.000 2.305 97 L HA 0.687 5.027 4.340 0.001 0.000 0.284 97 L C -0.741 176.288 176.870 0.265 0.000 1.013 97 L CA 0.174 55.135 54.840 0.203 0.000 0.819 97 L CB 1.420 43.531 42.059 0.087 0.000 1.227 97 L HN 0.559 nan 8.230 nan 0.000 0.417 98 S N 3.928 119.753 115.700 0.207 0.000 2.449 98 S HA 0.826 5.296 4.470 0.001 0.000 0.310 98 S C -0.865 173.787 174.600 0.088 0.000 1.096 98 S CA -0.556 57.705 58.200 0.102 0.000 1.095 98 S CB 1.600 64.857 63.200 0.096 0.000 1.007 98 S HN 0.444 nan 8.310 nan 0.000 0.474 99 V N 3.410 123.356 119.914 0.053 0.000 2.709 99 V HA 0.472 4.592 4.120 0.001 0.000 0.308 99 V C -0.085 176.038 176.094 0.049 0.000 1.062 99 V CA -1.044 61.314 62.300 0.096 0.000 0.901 99 V CB 1.941 33.847 31.823 0.139 0.000 1.003 99 V HN 0.769 nan 8.190 nan 0.000 0.425 100 K N 3.285 123.712 120.400 0.044 0.000 2.276 100 K HA 0.500 4.821 4.320 0.001 0.000 0.283 100 K C -1.818 174.880 176.600 0.163 0.000 1.044 100 K CA -0.230 56.082 56.287 0.041 0.000 0.944 100 K CB 0.716 33.200 32.500 -0.027 0.000 1.012 100 K HN 0.562 nan 8.250 nan 0.000 0.472 101 F N 4.293 124.224 119.950 -0.032 0.000 2.730 101 F HA 0.331 4.858 4.527 0.000 0.000 0.335 101 F C 0.198 175.990 175.800 -0.015 0.000 1.212 101 F CA 0.628 58.618 58.000 -0.016 0.000 1.016 101 F CB 1.084 40.081 39.000 -0.004 0.000 1.290 101 F HN 0.894 nan 8.300 nan 0.000 0.495 102 G N 5.371 113.876 108.800 -0.492 0.000 2.565 102 G HA2 -0.354 3.607 3.960 0.001 0.000 0.295 102 G HA3 -0.354 3.607 3.960 0.001 0.000 0.295 102 G C 0.360 175.159 174.900 -0.168 0.000 1.165 102 G CA 0.420 45.285 45.100 -0.392 0.000 0.977 102 G HN 0.688 nan 8.290 nan 0.000 0.546 103 N N 2.386 121.015 118.700 -0.120 0.000 2.251 103 N HA 0.262 5.002 4.740 0.001 0.000 0.217 103 N C -0.204 175.285 175.510 -0.035 0.000 1.124 103 N CA 0.471 53.483 53.050 -0.063 0.000 0.843 103 N CB 0.703 39.160 38.487 -0.051 0.000 1.024 103 N HN 0.566 nan 8.380 nan 0.000 0.501 104 D N -0.355 120.030 120.400 -0.024 0.000 2.636 104 D HA 0.398 5.038 4.640 0.001 0.000 0.275 104 D C -1.025 175.275 176.300 -0.001 0.000 1.130 104 D CA -0.478 53.521 54.000 -0.002 0.000 1.031 104 D CB 3.329 44.140 40.800 0.018 0.000 1.451 104 D HN -0.337 nan 8.370 nan 0.000 0.505 105 V N 1.982 121.872 119.914 -0.040 0.000 2.443 105 V HA 0.294 4.414 4.120 0.001 0.000 0.293 105 V C -0.294 175.637 176.094 -0.272 0.000 1.021 105 V CA -0.638 61.587 62.300 -0.126 0.000 0.848 105 V CB 1.633 33.372 31.823 -0.139 0.000 0.998 105 V HN 0.380 nan 8.190 nan 0.000 0.424 106 Q N 3.757 123.408 119.800 -0.248 0.000 2.222 106 Q HA 0.550 4.890 4.340 0.001 0.000 0.252 106 Q C -1.038 174.629 176.000 -0.554 0.000 0.926 106 Q CA -0.700 54.896 55.803 -0.345 0.000 0.899 106 Q CB 1.863 30.477 28.738 -0.205 0.000 1.250 106 Q HN 0.674 nan 8.270 nan 0.000 0.441 107 H N 1.536 120.430 119.070 -0.293 0.000 2.495 107 H HA 0.409 4.965 4.556 0.001 0.000 0.348 107 H C -1.119 173.936 175.328 -0.455 0.000 1.113 107 H CA -0.362 55.563 56.048 -0.204 0.000 1.195 107 H CB 0.835 30.523 29.762 -0.125 0.000 1.521 107 H HN 0.453 nan 8.280 nan 0.000 0.509 108 F N 1.225 121.177 119.950 0.004 0.000 2.507 108 F HA 0.258 4.786 4.527 0.001 0.000 0.325 108 F C 0.586 176.329 175.800 -0.095 0.000 1.116 108 F CA -0.859 57.075 58.000 -0.109 0.000 0.930 108 F CB 1.915 40.809 39.000 -0.176 0.000 1.146 108 F HN 0.226 nan 8.300 nan 0.000 0.447 109 K N 2.850 123.247 120.400 -0.004 0.000 2.297 109 K HA 0.455 4.775 4.320 0.001 0.000 0.286 109 K C -0.971 175.592 176.600 -0.062 0.000 1.053 109 K CA -0.352 55.915 56.287 -0.032 0.000 0.940 109 K CB 0.942 33.387 32.500 -0.093 0.000 1.019 109 K HN 0.524 nan 8.250 nan 0.000 0.475 110 V N 7.115 127.040 119.914 0.018 0.000 2.387 110 V HA 0.109 4.230 4.120 0.001 0.000 0.260 110 V C 0.412 176.477 176.094 -0.050 0.000 1.054 110 V CA -0.358 61.957 62.300 0.024 0.000 0.967 110 V CB 0.090 32.030 31.823 0.195 0.000 1.036 110 V HN 0.683 nan 8.190 nan 0.000 0.481 111 L N 6.051 127.076 121.223 -0.330 0.000 2.439 111 L HA 0.612 4.952 4.340 0.001 0.000 0.261 111 L C 0.537 177.144 176.870 -0.439 0.000 1.153 111 L CA -0.425 54.081 54.840 -0.556 0.000 0.808 111 L CB 0.504 41.869 42.059 -1.157 0.000 1.126 111 L HN 0.476 nan 8.230 nan 0.000 0.460 112 R N 0.518 120.897 120.500 -0.202 0.000 2.795 112 R HA 0.402 4.743 4.340 0.001 0.000 0.275 112 R C -1.428 175.026 176.300 0.257 0.000 0.981 112 R CA -0.780 55.347 56.100 0.046 0.000 0.917 112 R CB 2.254 32.525 30.300 -0.048 0.000 1.202 112 R HN 0.750 nan 8.270 nan 0.000 0.469 113 D N -1.044 119.517 120.400 0.270 0.000 2.650 113 D HA 0.244 4.884 4.640 0.001 0.000 0.255 113 D C 1.066 177.404 176.300 0.063 0.000 1.135 113 D CA -0.584 53.526 54.000 0.184 0.000 1.099 113 D CB -0.035 40.827 40.800 0.104 0.000 1.273 113 D HN 0.454 nan 8.370 nan 0.000 0.628 114 G N -1.169 107.651 108.800 0.034 0.000 2.509 114 G HA2 0.065 4.026 3.960 0.001 0.000 0.218 114 G HA3 0.065 4.026 3.960 0.001 0.000 0.218 114 G C 1.083 175.984 174.900 0.000 0.000 1.124 114 G CA 0.706 45.813 45.100 0.013 0.000 0.776 114 G HN 0.636 nan 8.290 nan 0.000 0.547 115 A N -0.446 122.371 122.820 -0.005 0.000 2.307 115 A HA 0.508 4.829 4.320 0.001 0.000 0.218 115 A C 1.943 179.517 177.584 -0.017 0.000 1.228 115 A CA 1.084 53.114 52.037 -0.010 0.000 0.857 115 A CB -0.367 18.624 19.000 -0.016 0.000 0.897 115 A HN 1.439 nan 8.150 nan 0.000 0.495 116 G N -0.300 108.479 108.800 -0.035 0.000 2.179 116 G HA2 -0.279 3.681 3.960 0.001 0.000 0.260 116 G HA3 -0.279 3.681 3.960 0.001 0.000 0.260 116 G C 0.270 175.061 174.900 -0.182 0.000 0.977 116 G CA 0.594 45.634 45.100 -0.100 0.000 0.641 116 G HN 0.586 nan 8.290 nan 0.000 0.533 117 K N -0.370 119.998 120.400 -0.054 0.000 2.258 117 K HA 0.496 4.816 4.320 0.001 0.000 0.264 117 K C -0.305 176.363 176.600 0.114 0.000 1.007 117 K CA -0.191 56.125 56.287 0.048 0.000 0.941 117 K CB 0.474 33.023 32.500 0.081 0.000 0.966 117 K HN 0.257 nan 8.250 nan 0.000 0.480 118 Y N 1.885 122.374 120.300 0.314 0.000 2.387 118 Y HA 0.454 5.005 4.550 0.002 0.000 0.336 118 Y C -0.156 176.074 175.900 0.549 0.000 1.067 118 Y CA -0.705 57.595 58.100 0.333 0.000 1.114 118 Y CB 0.947 39.527 38.460 0.201 0.000 1.208 118 Y HN 0.466 nan 8.280 nan 0.000 0.458 119 F N -0.882 119.271 119.950 0.338 0.000 2.741 119 F HA 0.576 5.103 4.527 0.000 0.000 0.311 119 F C -1.396 174.492 175.800 0.147 0.000 1.149 119 F CA -1.385 56.798 58.000 0.305 0.000 0.930 119 F CB 0.736 39.843 39.000 0.179 0.000 1.312 119 F HN 0.313 nan 8.300 nan 0.000 0.450 120 L N -0.821 120.508 121.223 0.176 0.000 2.547 120 L HA 0.327 4.667 4.340 0.001 0.000 0.218 120 L C 0.469 177.111 176.870 -0.379 0.000 1.048 120 L CA 0.408 55.085 54.840 -0.271 0.000 0.859 120 L CB 0.318 42.144 42.059 -0.388 0.000 1.128 120 L HN 0.776 nan 8.230 nan 0.000 0.483 121 W N -2.153 119.343 121.300 0.326 0.000 4.473 121 W HA 0.289 4.949 4.660 0.000 0.000 0.444 121 W C 1.600 178.302 176.519 0.304 0.000 3.452 121 W CA -0.060 57.453 57.345 0.280 0.000 1.169 121 W CB -0.133 29.444 29.460 0.194 0.000 2.119 121 W HN -0.513 nan 8.180 nan 0.000 0.355 122 V N 0.220 120.405 119.914 0.453 0.000 2.806 122 V HA 0.108 4.228 4.120 0.001 0.000 0.239 122 V C 0.494 176.585 176.094 -0.005 0.000 1.113 122 V CA 0.065 62.464 62.300 0.164 0.000 1.137 122 V CB -0.278 31.611 31.823 0.109 0.000 0.865 122 V HN -0.053 nan 8.190 nan 0.000 0.482 123 V N 2.492 122.405 119.914 -0.002 0.000 2.599 123 V HA 0.064 4.184 4.120 0.001 0.000 0.300 123 V C 0.227 176.043 176.094 -0.464 0.000 1.034 123 V CA 0.415 62.530 62.300 -0.308 0.000 1.115 123 V CB 0.268 31.818 31.823 -0.455 0.000 0.934 123 V HN 0.410 nan 8.190 nan 0.000 0.485 124 K N 4.577 124.621 120.400 -0.594 0.000 2.156 124 K HA 0.671 4.992 4.320 0.001 0.000 0.254 124 K C -1.257 174.955 176.600 -0.646 0.000 0.950 124 K CA -0.355 55.677 56.287 -0.425 0.000 0.849 124 K CB 1.770 34.099 32.500 -0.286 0.000 1.100 124 K HN 0.429 nan 8.250 nan 0.000 0.434 125 F N 0.426 120.427 119.950 0.086 0.000 2.561 125 F HA 0.285 4.813 4.527 0.001 0.000 0.321 125 F C 1.071 176.970 175.800 0.165 0.000 1.065 125 F CA -0.962 57.080 58.000 0.070 0.000 0.934 125 F CB 1.393 40.420 39.000 0.045 0.000 1.215 125 F HN 0.443 nan 8.300 nan 0.000 0.471 126 N N -0.206 118.678 118.700 0.307 0.000 2.463 126 N HA 0.040 4.780 4.740 0.001 0.000 0.181 126 N C -0.626 175.085 175.510 0.335 0.000 1.078 126 N CA 0.367 53.571 53.050 0.256 0.000 0.902 126 N CB 0.295 38.873 38.487 0.151 0.000 0.970 126 N HN 0.576 nan 8.380 nan 0.000 0.451 127 S N -2.080 113.795 115.700 0.293 0.000 2.570 127 S HA 0.324 4.794 4.470 0.001 0.000 0.270 127 S C 0.490 174.963 174.600 -0.212 0.000 1.149 127 S CA -0.822 57.439 58.200 0.102 0.000 0.837 127 S CB 0.714 63.958 63.200 0.073 0.000 1.124 127 S HN -0.050 nan 8.310 nan 0.000 0.465 128 L N 1.695 122.561 121.223 -0.595 0.000 2.083 128 L HA -0.111 4.230 4.340 0.001 0.000 0.209 128 L C 2.681 179.336 176.870 -0.359 0.000 1.083 128 L CA 1.815 56.288 54.840 -0.612 0.000 0.752 128 L CB -0.660 41.048 42.059 -0.585 0.000 0.899 128 L HN 0.918 nan 8.230 nan 0.000 0.433 129 N N -0.232 118.386 118.700 -0.137 0.000 2.061 129 N HA -0.254 4.486 4.740 0.001 0.000 0.193 129 N C 1.729 177.152 175.510 -0.144 0.000 1.030 129 N CA 1.580 54.606 53.050 -0.040 0.000 0.856 129 N CB 0.101 38.638 38.487 0.084 0.000 1.023 129 N HN 0.377 nan 8.380 nan 0.000 0.424 130 E N 0.475 120.612 120.200 -0.106 0.000 2.107 130 E HA -0.161 4.190 4.350 0.001 0.000 0.191 130 E C 2.136 178.525 176.600 -0.352 0.000 0.982 130 E CA 0.523 56.876 56.400 -0.078 0.000 0.809 130 E CB -0.081 29.679 29.700 0.100 0.000 0.756 130 E HN 0.415 nan 8.360 nan 0.000 0.459 131 L N 0.863 121.694 121.223 -0.653 0.000 2.042 131 L HA -0.197 4.144 4.340 0.001 0.000 0.210 131 L C 2.288 178.766 176.870 -0.654 0.000 1.076 131 L CA 1.060 55.147 54.840 -1.255 0.000 0.749 131 L CB -0.092 41.457 42.059 -0.850 0.000 0.893 131 L HN -0.007 nan 8.230 nan 0.000 0.432 132 V N 0.224 119.795 119.914 -0.572 0.000 2.261 132 V HA -0.291 3.829 4.120 0.001 0.000 0.246 132 V C 2.215 178.059 176.094 -0.417 0.000 1.047 132 V CA 2.146 64.074 62.300 -0.620 0.000 1.015 132 V CB -0.689 30.526 31.823 -1.014 0.000 0.642 132 V HN 0.511 nan 8.190 nan 0.000 0.446 133 D N -1.089 119.143 120.400 -0.280 0.000 2.117 133 D HA -0.216 4.425 4.640 0.001 0.000 0.197 133 D C 1.921 178.163 176.300 -0.096 0.000 0.987 133 D CA 1.619 55.540 54.000 -0.131 0.000 0.829 133 D CB -0.371 40.407 40.800 -0.038 0.000 0.961 133 D HN 0.589 nan 8.370 nan 0.000 0.460 134 Y N 1.137 121.283 120.300 -0.258 0.000 2.165 134 Y HA -0.242 4.308 4.550 0.001 0.000 0.286 134 Y C 1.813 177.524 175.900 -0.315 0.000 1.155 134 Y CA 1.852 59.803 58.100 -0.249 0.000 1.164 134 Y CB -0.450 37.867 38.460 -0.238 0.000 0.978 134 Y HN 0.136 nan 8.280 nan 0.000 0.513 135 H N -0.542 118.469 119.070 -0.099 0.000 2.553 135 H HA 0.134 4.691 4.556 0.001 0.000 0.269 135 H C 1.780 177.003 175.328 -0.175 0.000 1.011 135 H CA 0.264 56.206 56.048 -0.176 0.000 1.150 135 H CB 0.064 29.685 29.762 -0.234 0.000 1.339 135 H HN 0.299 nan 8.280 nan 0.000 0.604 136 R N -0.842 119.598 120.500 -0.101 0.000 2.200 136 R HA 0.075 4.415 4.340 0.001 0.000 0.208 136 R C 1.249 177.529 176.300 -0.033 0.000 1.033 136 R CA 1.046 57.112 56.100 -0.055 0.000 1.000 136 R CB 0.458 30.719 30.300 -0.066 0.000 0.906 136 R HN 0.134 nan 8.270 nan 0.000 0.462 137 S N -0.768 114.867 115.700 -0.108 0.000 2.539 137 S HA 0.093 4.564 4.470 0.001 0.000 0.226 137 S C 0.387 174.929 174.600 -0.097 0.000 1.054 137 S CA 0.086 58.164 58.200 -0.202 0.000 0.910 137 S CB 1.104 64.171 63.200 -0.222 0.000 0.818 137 S HN 0.134 nan 8.310 nan 0.000 0.490 138 T N 2.022 116.517 114.554 -0.098 0.000 2.824 138 T HA 0.396 4.747 4.350 0.001 0.000 0.280 138 T C -0.176 174.626 174.700 0.169 0.000 0.995 138 T CA -0.351 61.723 62.100 -0.043 0.000 1.009 138 T CB 1.715 70.204 68.868 -0.631 0.000 0.955 138 T HN 0.078 nan 8.240 nan 0.000 0.452 139 S N 1.532 117.265 115.700 0.056 0.000 2.575 139 S HA -0.010 4.460 4.470 0.001 0.000 0.295 139 S C 1.408 175.949 174.600 -0.098 0.000 1.267 139 S CA -0.419 57.569 58.200 -0.352 0.000 1.074 139 S CB 0.241 63.183 63.200 -0.430 0.000 0.829 139 S HN 0.619 nan 8.310 nan 0.000 0.497 140 V N 4.560 124.307 119.914 -0.279 0.000 3.141 140 V HA 0.108 4.228 4.120 0.001 0.000 0.265 140 V C 0.866 176.770 176.094 -0.317 0.000 1.126 140 V CA 1.580 63.574 62.300 -0.510 0.000 1.141 140 V CB 0.042 31.390 31.823 -0.792 0.000 0.743 140 V HN 0.793 nan 8.190 nan 0.000 0.492 141 S N -1.030 114.537 115.700 -0.221 0.000 2.542 141 S HA 0.474 4.945 4.470 0.001 0.000 0.293 141 S C 0.633 175.017 174.600 -0.359 0.000 1.089 141 S CA -0.813 57.379 58.200 -0.012 0.000 0.961 141 S CB 1.656 64.924 63.200 0.114 0.000 1.062 141 S HN 0.367 nan 8.310 nan 0.000 0.483 142 R N 2.469 122.539 120.500 -0.717 0.000 2.297 142 R HA 0.145 4.485 4.340 0.001 0.000 0.197 142 R C 0.986 177.079 176.300 -0.344 0.000 0.943 142 R CA 0.459 56.142 56.100 -0.695 0.000 1.038 142 R CB -0.171 29.480 30.300 -1.081 0.000 0.957 142 R HN 0.672 nan 8.270 nan 0.000 0.484 143 N N -0.115 118.463 118.700 -0.203 0.000 2.349 143 N HA -0.046 4.694 4.740 0.001 0.000 0.180 143 N C 0.092 175.537 175.510 -0.108 0.000 1.024 143 N CA 0.564 53.555 53.050 -0.098 0.000 0.869 143 N CB 0.332 38.812 38.487 -0.010 0.000 1.022 143 N HN -0.032 nan 8.380 nan 0.000 0.433 144 Q N 0.042 119.741 119.800 -0.168 0.000 2.496 144 Q HA 0.312 4.653 4.340 0.001 0.000 0.286 144 Q C -1.346 174.459 176.000 -0.324 0.000 1.103 144 Q CA -0.537 55.139 55.803 -0.212 0.000 0.813 144 Q CB 1.814 30.370 28.738 -0.303 0.000 1.444 144 Q HN 0.004 nan 8.270 nan 0.000 0.443 145 Q N 1.255 120.878 119.800 -0.295 0.000 2.406 145 Q HA 0.460 4.801 4.340 0.001 0.000 0.242 145 Q C -1.255 174.369 176.000 -0.628 0.000 1.036 145 Q CA 0.061 55.611 55.803 -0.421 0.000 0.904 145 Q CB 0.224 28.857 28.738 -0.175 0.000 1.244 145 Q HN 0.482 nan 8.270 nan 0.000 0.478 146 I N 4.046 124.108 120.570 -0.846 0.000 2.478 146 I HA 0.348 4.518 4.170 0.001 0.000 0.287 146 I C -1.107 174.540 176.117 -0.783 0.000 1.042 146 I CA -0.742 60.132 61.300 -0.709 0.000 1.067 146 I CB 1.159 38.788 38.000 -0.617 0.000 1.233 146 I HN 0.418 nan 8.210 nan 0.000 0.431 147 F N 5.691 125.596 119.950 -0.075 0.000 2.436 147 F HA 0.487 5.015 4.527 0.002 0.000 0.340 147 F C 0.247 175.989 175.800 -0.097 0.000 1.113 147 F CA -0.817 57.129 58.000 -0.091 0.000 1.022 147 F CB 1.170 40.139 39.000 -0.051 0.000 1.128 147 F HN 0.150 nan 8.300 nan 0.000 0.466 148 L N 4.802 125.985 121.223 -0.067 0.000 2.499 148 L HA 0.321 4.661 4.340 0.001 0.000 0.273 148 L C 0.129 177.022 176.870 0.038 0.000 1.195 148 L CA 0.175 54.866 54.840 -0.248 0.000 0.882 148 L CB 0.216 41.737 42.059 -0.898 0.000 1.133 148 L HN 0.633 nan 8.230 nan 0.000 0.483 149 R N 1.774 122.456 120.500 0.302 0.000 2.628 149 R HA 0.310 4.650 4.340 0.001 0.000 0.288 149 R C -1.269 175.386 176.300 0.592 0.000 0.980 149 R CA -1.151 55.201 56.100 0.421 0.000 0.891 149 R CB 2.066 32.636 30.300 0.450 0.000 1.188 149 R HN 0.493 nan 8.270 nan 0.000 0.450 150 D N 2.089 122.784 120.400 0.491 0.000 2.472 150 D HA 0.041 4.682 4.640 0.001 0.000 0.237 150 D C 0.535 177.020 176.300 0.309 0.000 1.141 150 D CA 0.412 54.610 54.000 0.331 0.000 0.875 150 D CB 0.814 41.785 40.800 0.285 0.000 1.192 150 D HN 0.307 nan 8.370 nan 0.000 0.450 151 I N 1.851 122.490 120.570 0.116 0.000 2.710 151 I HA -0.084 4.087 4.170 0.001 0.000 0.286 151 I C 1.439 177.683 176.117 0.211 0.000 1.181 151 I CA 0.327 61.707 61.300 0.134 0.000 1.430 151 I CB 0.378 38.399 38.000 0.036 0.000 1.367 151 I HN 0.401 nan 8.210 nan 0.000 0.577 152 E N 0.000 120.361 120.200 0.268 0.000 2.725 152 E HA 0.000 4.350 4.350 0.001 0.000 0.291 152 E CA 0.000 56.499 56.400 0.166 0.000 0.976 152 E CB 0.000 29.772 29.700 0.120 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440