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 3n7y_1_B 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 0.000 176.263 176.300 -0.062 0.000 1.140 55 M CA 0.000 55.273 55.300 -0.044 0.000 0.988 55 M CB 0.000 32.567 32.600 -0.055 0.000 1.302 56 K N 2.524 122.879 120.400 -0.075 0.000 2.259 56 K HA 0.742 5.063 4.320 0.001 0.000 0.249 56 K C -2.249 174.254 176.600 -0.161 0.000 0.942 56 K CA -1.524 54.709 56.287 -0.091 0.000 0.816 56 K CB 1.663 34.129 32.500 -0.056 0.000 1.155 56 K HN 0.424 nan 8.250 nan 0.000 0.428 57 P HA 0.045 nan 4.420 nan 0.000 0.271 57 P C -0.739 176.394 177.300 -0.280 0.000 1.233 57 P CA -0.155 62.782 63.100 -0.272 0.000 0.789 57 P CB 0.494 32.074 31.700 -0.201 0.000 0.951 58 H N 1.564 120.462 119.070 -0.288 0.000 2.732 58 H HA 0.079 4.635 4.556 0.001 0.000 0.351 58 H C -1.250 173.796 175.328 -0.469 0.000 1.090 58 H CA -1.093 54.684 56.048 -0.451 0.000 1.431 58 H CB 0.168 29.352 29.762 -0.963 0.000 1.447 58 H HN 0.404 nan 8.280 nan 0.000 0.582 59 P HA 0.018 nan 4.420 nan 0.000 0.267 59 P C 0.941 178.181 177.300 -0.100 0.000 1.289 59 P CA 0.330 63.338 63.100 -0.152 0.000 0.866 59 P CB 0.287 31.988 31.700 0.003 0.000 1.309 60 W N -1.961 119.337 121.300 -0.004 0.000 3.211 60 W HA 0.314 4.974 4.660 0.000 0.000 0.292 60 W C -0.562 176.089 176.519 0.220 0.000 1.268 60 W CA -0.490 56.833 57.345 -0.035 0.000 1.702 60 W CB -0.637 28.605 29.460 -0.363 0.000 1.092 60 W HN -0.234 nan 8.180 nan 0.000 0.643 61 F N 2.853 122.683 119.950 -0.201 0.000 2.361 61 F HA 0.497 5.024 4.527 0.000 0.000 0.364 61 F C -0.827 174.924 175.800 -0.081 0.000 1.120 61 F CA -2.332 55.636 58.000 -0.054 0.000 1.102 61 F CB 0.040 38.809 39.000 -0.385 0.000 1.183 61 F HN -0.353 nan 8.300 nan 0.000 0.476 62 F N 2.606 122.406 119.950 -0.251 0.000 2.525 62 F HA 0.727 5.255 4.527 0.000 0.000 0.346 62 F C 1.078 176.626 175.800 -0.419 0.000 1.072 62 F CA -0.368 57.460 58.000 -0.287 0.000 1.033 62 F CB 0.368 39.305 39.000 -0.104 0.000 1.324 62 F HN 0.493 nan 8.300 nan 0.000 0.491 63 G N -0.355 108.425 108.800 -0.033 0.000 2.666 63 G HA2 0.161 4.121 3.960 0.001 0.000 0.207 63 G HA3 0.161 4.121 3.960 0.001 0.000 0.207 63 G C -0.603 174.305 174.900 0.014 0.000 1.481 63 G CA -0.595 44.461 45.100 -0.073 0.000 1.071 63 G HN 0.488 nan 8.290 nan 0.000 0.572 64 K N 0.554 120.960 120.400 0.011 0.000 2.480 64 K HA 0.242 4.563 4.320 0.001 0.000 0.241 64 K C -0.009 176.601 176.600 0.016 0.000 1.261 64 K CA -0.132 56.166 56.287 0.017 0.000 1.193 64 K CB -0.718 31.784 32.500 0.003 0.000 1.598 64 K HN 0.196 nan 8.250 nan 0.000 0.278 65 I N 3.662 124.247 120.570 0.025 0.000 2.416 65 I HA 0.122 4.292 4.170 0.001 0.000 0.288 65 I C -1.926 174.184 176.117 -0.013 0.000 1.051 65 I CA -2.356 58.947 61.300 0.006 0.000 1.375 65 I CB 0.857 38.846 38.000 -0.020 0.000 1.407 65 I HN 0.213 nan 8.210 nan 0.000 0.516 66 P HA 0.018 nan 4.420 nan 0.000 0.267 66 P C 0.538 177.812 177.300 -0.043 0.000 1.200 66 P CA -0.107 62.975 63.100 -0.031 0.000 0.772 66 P CB 0.571 32.256 31.700 -0.025 0.000 0.855 67 R N 3.567 124.021 120.500 -0.077 0.000 2.094 67 R HA -0.246 4.094 4.340 0.001 0.000 0.239 67 R C 1.867 178.138 176.300 -0.048 0.000 1.137 67 R CA 2.340 58.363 56.100 -0.129 0.000 0.943 67 R CB -1.014 29.125 30.300 -0.269 0.000 0.850 67 R HN 0.536 nan 8.270 nan 0.000 0.433 68 A N 0.667 123.463 122.820 -0.040 0.000 1.978 68 A HA -0.204 4.116 4.320 0.001 0.000 0.220 68 A C 2.059 179.646 177.584 0.005 0.000 1.170 68 A CA 1.848 53.882 52.037 -0.004 0.000 0.636 68 A CB -0.439 18.554 19.000 -0.012 0.000 0.810 68 A HN 0.348 nan 8.150 nan 0.000 0.448 69 K N 0.214 120.609 120.400 -0.009 0.000 2.062 69 K HA 0.109 4.430 4.320 0.001 0.000 0.205 69 K C 1.979 178.567 176.600 -0.020 0.000 1.051 69 K CA 1.523 57.803 56.287 -0.012 0.000 0.941 69 K CB -0.601 31.889 32.500 -0.017 0.000 0.719 69 K HN 0.284 nan 8.250 nan 0.000 0.440 70 A N 0.941 123.748 122.820 -0.021 0.000 1.933 70 A HA -0.181 4.139 4.320 0.001 0.000 0.218 70 A C 1.945 179.536 177.584 0.012 0.000 1.175 70 A CA 1.851 53.866 52.037 -0.037 0.000 0.628 70 A CB -0.532 18.470 19.000 0.004 0.000 0.814 70 A HN 0.522 nan 8.150 nan 0.000 0.444 71 E N -0.210 120.030 120.200 0.066 0.000 2.077 71 E HA -0.194 4.157 4.350 0.001 0.000 0.193 71 E C 1.995 178.610 176.600 0.025 0.000 0.989 71 E CA 1.286 57.725 56.400 0.066 0.000 0.800 71 E CB -0.212 29.549 29.700 0.102 0.000 0.746 71 E HN 0.739 nan 8.360 nan 0.000 0.452 72 E N 0.610 120.819 120.200 0.015 0.000 2.051 72 E HA -0.204 4.146 4.350 0.001 0.000 0.192 72 E C 2.154 178.754 176.600 0.001 0.000 0.991 72 E CA 1.177 57.581 56.400 0.007 0.000 0.799 72 E CB -0.158 29.544 29.700 0.003 0.000 0.748 72 E HN 0.268 nan 8.360 nan 0.000 0.449 73 M N 0.579 120.172 119.600 -0.012 0.000 2.065 73 M HA -0.191 4.290 4.480 0.001 0.000 0.259 73 M C 2.389 178.683 176.300 -0.010 0.000 1.069 73 M CA 1.536 56.824 55.300 -0.020 0.000 1.110 73 M CB -0.322 32.238 32.600 -0.066 0.000 1.328 73 M HN 0.092 nan 8.290 nan 0.000 0.405 74 L N -0.253 120.963 121.223 -0.012 0.000 2.141 74 L HA -0.146 4.194 4.340 0.001 0.000 0.209 74 L C 2.732 179.615 176.870 0.022 0.000 1.094 74 L CA 1.227 56.073 54.840 0.010 0.000 0.763 74 L CB -0.819 41.248 42.059 0.013 0.000 0.908 74 L HN 0.433 nan 8.230 nan 0.000 0.437 75 S N -0.211 115.497 115.700 0.014 0.000 2.442 75 S HA -0.187 4.284 4.470 0.001 0.000 0.236 75 S C 1.768 176.373 174.600 0.009 0.000 1.007 75 S CA 0.884 59.091 58.200 0.011 0.000 0.965 75 S CB -0.278 62.926 63.200 0.008 0.000 0.773 75 S HN 0.439 nan 8.310 nan 0.000 0.504 76 K N 0.505 120.912 120.400 0.012 0.000 2.459 76 K HA 0.179 4.500 4.320 0.001 0.000 0.193 76 K C 0.523 177.134 176.600 0.018 0.000 1.030 76 K CA 0.112 56.406 56.287 0.011 0.000 1.026 76 K CB 0.068 32.576 32.500 0.014 0.000 0.809 76 K HN 0.386 nan 8.250 nan 0.000 0.504 77 Q N 0.756 120.574 119.800 0.031 0.000 2.394 77 Q HA 0.071 4.412 4.340 0.001 0.000 0.248 77 Q C 0.886 176.900 176.000 0.024 0.000 0.992 77 Q CA 0.529 56.364 55.803 0.053 0.000 0.888 77 Q CB 0.930 29.719 28.738 0.085 0.000 1.257 77 Q HN 0.183 nan 8.270 nan 0.000 0.462 78 R N 0.719 121.223 120.500 0.007 0.000 2.210 78 R HA 0.049 4.389 4.340 0.001 0.000 0.203 78 R C -0.023 176.122 176.300 -0.259 0.000 1.010 78 R CA 0.510 56.521 56.100 -0.148 0.000 1.008 78 R CB 0.217 30.366 30.300 -0.252 0.000 0.923 78 R HN 0.538 nan 8.270 nan 0.000 0.469 79 H N 0.424 119.529 119.070 0.059 0.000 2.469 79 H HA 0.189 4.745 4.556 0.001 0.000 0.342 79 H C -0.700 174.687 175.328 0.099 0.000 1.115 79 H CA -0.888 55.205 56.048 0.074 0.000 1.204 79 H CB 1.059 30.871 29.762 0.084 0.000 1.492 79 H HN -0.145 nan 8.280 nan 0.000 0.499 80 D N 1.262 121.794 120.400 0.220 0.000 2.443 80 D HA 0.223 4.863 4.640 0.001 0.000 0.239 80 D C 1.433 177.884 176.300 0.251 0.000 1.136 80 D CA 1.641 55.782 54.000 0.233 0.000 0.879 80 D CB 1.095 42.057 40.800 0.271 0.000 1.195 80 D HN 0.928 nan 8.370 nan 0.000 0.443 81 G N 0.954 109.892 108.800 0.230 0.000 2.254 81 G HA2 -0.200 3.760 3.960 0.001 0.000 0.225 81 G HA3 -0.200 3.760 3.960 0.001 0.000 0.225 81 G C 0.517 175.558 174.900 0.235 0.000 1.003 81 G CA 0.186 45.394 45.100 0.179 0.000 0.622 81 G HN 0.879 nan 8.290 nan 0.000 0.507 82 A N 0.661 123.629 122.820 0.246 0.000 2.566 82 A HA 0.559 4.880 4.320 0.001 0.000 0.245 82 A C 0.117 177.882 177.584 0.301 0.000 1.056 82 A CA 1.358 53.549 52.037 0.257 0.000 0.757 82 A CB -0.446 18.666 19.000 0.186 0.000 0.979 82 A HN 1.924 nan 8.150 nan 0.000 0.508 83 F N 1.183 121.179 119.950 0.077 0.000 2.726 83 F HA 0.828 5.356 4.527 0.000 0.000 0.324 83 F C -1.301 174.569 175.800 0.117 0.000 1.140 83 F CA -1.905 56.133 58.000 0.063 0.000 0.964 83 F CB 1.062 40.072 39.000 0.016 0.000 1.399 83 F HN 0.763 nan 8.300 nan 0.000 0.491 84 L N 0.021 121.115 121.223 -0.215 0.000 2.653 84 L HA 0.719 5.060 4.340 0.001 0.000 0.257 84 L C -1.945 175.043 176.870 0.197 0.000 0.969 84 L CA -1.072 53.648 54.840 -0.200 0.000 0.869 84 L CB 1.769 43.599 42.059 -0.381 0.000 1.439 84 L HN 0.756 nan 8.230 nan 0.000 0.414 85 I N 1.897 122.710 120.570 0.405 0.000 2.404 85 I HA 0.683 4.854 4.170 0.001 0.000 0.293 85 I C -0.378 176.021 176.117 0.470 0.000 0.992 85 I CA -0.610 60.977 61.300 0.479 0.000 1.149 85 I CB 1.683 40.031 38.000 0.580 0.000 1.315 85 I HN 0.851 nan 8.210 nan 0.000 0.446 86 R N 3.995 124.717 120.500 0.371 0.000 2.854 86 R HA 0.585 4.925 4.340 0.001 0.000 0.271 86 R C -1.058 175.469 176.300 0.378 0.000 0.994 86 R CA -0.971 55.301 56.100 0.286 0.000 0.945 86 R CB 1.526 31.909 30.300 0.139 0.000 1.194 86 R HN 0.422 nan 8.270 nan 0.000 0.476 87 E N 1.246 121.612 120.200 0.276 0.000 2.299 87 E HA 0.019 4.370 4.350 0.001 0.000 0.272 87 E C -0.468 176.177 176.600 0.075 0.000 1.043 87 E CA -0.102 56.421 56.400 0.205 0.000 0.895 87 E CB 1.217 30.981 29.700 0.106 0.000 1.011 87 E HN 0.449 nan 8.360 nan 0.000 0.432 88 S N 2.588 118.296 115.700 0.013 0.000 2.537 88 S HA -0.071 4.399 4.470 0.001 0.000 0.286 88 S C 1.176 175.756 174.600 -0.033 0.000 1.299 88 S CA -0.084 58.109 58.200 -0.011 0.000 1.067 88 S CB 0.419 63.597 63.200 -0.037 0.000 0.864 88 S HN 0.622 nan 8.310 nan 0.000 0.494 89 E N 3.360 123.541 120.200 -0.031 0.000 2.230 89 E HA -0.063 4.287 4.350 0.001 0.000 0.192 89 E C 1.525 178.100 176.600 -0.040 0.000 0.987 89 E CA 1.072 57.452 56.400 -0.034 0.000 0.841 89 E CB -0.248 29.432 29.700 -0.034 0.000 0.783 89 E HN 0.686 nan 8.360 nan 0.000 0.481 90 S N 0.408 116.079 115.700 -0.048 0.000 2.503 90 S HA 0.319 4.790 4.470 0.001 0.000 0.217 90 S C 0.992 175.565 174.600 -0.046 0.000 0.999 90 S CA -0.048 58.124 58.200 -0.047 0.000 0.914 90 S CB 0.586 63.753 63.200 -0.055 0.000 0.782 90 S HN 0.350 nan 8.310 nan 0.000 0.520 91 A N 3.162 125.951 122.820 -0.052 0.000 2.763 91 A HA 0.604 4.924 4.320 0.001 0.000 0.325 91 A C -2.917 174.622 177.584 -0.075 0.000 1.209 91 A CA -1.800 50.203 52.037 -0.056 0.000 0.764 91 A CB 0.560 19.526 19.000 -0.056 0.000 1.120 91 A HN 0.278 nan 8.150 nan 0.000 0.463 92 P HA 0.145 nan 4.420 nan 0.000 0.262 92 P C 1.071 178.312 177.300 -0.098 0.000 1.182 92 P CA 2.009 65.066 63.100 -0.072 0.000 0.761 92 P CB 0.881 32.554 31.700 -0.045 0.000 0.795 93 G N 2.303 111.014 108.800 -0.148 0.000 2.241 93 G HA2 -0.175 3.785 3.960 0.001 0.000 0.244 93 G HA3 -0.175 3.785 3.960 0.001 0.000 0.244 93 G C -0.082 174.600 174.900 -0.362 0.000 0.998 93 G CA -0.007 44.982 45.100 -0.186 0.000 0.621 93 G HN 0.541 nan 8.290 nan 0.000 0.519 94 D N -0.211 119.984 120.400 -0.343 0.000 2.387 94 D HA 0.731 5.371 4.640 0.001 0.000 0.255 94 D C -0.098 175.879 176.300 -0.539 0.000 1.081 94 D CA -0.150 53.635 54.000 -0.359 0.000 0.994 94 D CB 0.774 41.501 40.800 -0.121 0.000 1.127 94 D HN 0.043 nan 8.370 nan 0.000 0.513 95 F N -0.259 119.767 119.950 0.127 0.000 2.546 95 F HA 0.488 5.016 4.527 0.001 0.000 0.320 95 F C 0.376 176.234 175.800 0.097 0.000 1.076 95 F CA -0.673 57.409 58.000 0.136 0.000 0.928 95 F CB 1.782 40.871 39.000 0.148 0.000 1.189 95 F HN -0.055 nan 8.300 nan 0.000 0.465 96 S N 2.414 118.301 115.700 0.312 0.000 2.526 96 S HA 0.609 5.080 4.470 0.001 0.000 0.293 96 S C -1.241 173.518 174.600 0.264 0.000 1.092 96 S CA -0.660 57.671 58.200 0.217 0.000 0.980 96 S CB 1.736 65.019 63.200 0.140 0.000 1.048 96 S HN 0.589 nan 8.310 nan 0.000 0.483 97 L N 2.720 124.100 121.223 0.261 0.000 2.287 97 L HA 0.569 4.910 4.340 0.001 0.000 0.287 97 L C -0.733 176.343 176.870 0.342 0.000 1.022 97 L CA -0.108 54.903 54.840 0.285 0.000 0.814 97 L CB 1.213 43.375 42.059 0.171 0.000 1.217 97 L HN 0.587 nan 8.230 nan 0.000 0.420 98 S N 3.564 119.442 115.700 0.296 0.000 2.454 98 S HA 0.734 5.205 4.470 0.001 0.000 0.306 98 S C -0.720 173.988 174.600 0.181 0.000 1.100 98 S CA -0.547 57.768 58.200 0.191 0.000 1.087 98 S CB 1.901 65.216 63.200 0.192 0.000 1.019 98 S HN 0.386 nan 8.310 nan 0.000 0.480 99 V N 2.937 122.924 119.914 0.121 0.000 2.841 99 V HA 0.470 4.590 4.120 0.001 0.000 0.310 99 V C -0.193 175.972 176.094 0.118 0.000 1.090 99 V CA -1.103 61.298 62.300 0.168 0.000 0.930 99 V CB 2.014 33.943 31.823 0.177 0.000 1.014 99 V HN 0.817 nan 8.190 nan 0.000 0.425 100 K N 2.938 123.425 120.400 0.145 0.000 2.249 100 K HA 0.508 4.828 4.320 0.001 0.000 0.280 100 K C -1.766 174.985 176.600 0.252 0.000 1.033 100 K CA -0.186 56.187 56.287 0.142 0.000 0.946 100 K CB 0.710 33.281 32.500 0.119 0.000 1.005 100 K HN 0.552 nan 8.250 nan 0.000 0.469 101 F N 4.369 124.330 119.950 0.017 0.000 3.051 101 F HA 0.336 4.864 4.527 0.001 0.000 0.363 101 F C 0.041 175.844 175.800 0.006 0.000 1.257 101 F CA 0.618 58.627 58.000 0.016 0.000 1.126 101 F CB 0.936 39.946 39.000 0.016 0.000 1.476 101 F HN 0.917 nan 8.300 nan 0.000 0.576 102 G N 5.269 113.852 108.800 -0.362 0.000 2.528 102 G HA2 -0.330 3.630 3.960 0.001 0.000 0.262 102 G HA3 -0.330 3.630 3.960 0.001 0.000 0.262 102 G C 0.275 175.093 174.900 -0.135 0.000 1.200 102 G CA 0.188 45.092 45.100 -0.326 0.000 0.951 102 G HN 0.655 nan 8.290 nan 0.000 0.566 103 N N 2.656 121.292 118.700 -0.107 0.000 2.322 103 N HA 0.201 4.941 4.740 0.001 0.000 0.216 103 N C -0.194 175.300 175.510 -0.026 0.000 1.144 103 N CA 0.756 53.774 53.050 -0.054 0.000 0.830 103 N CB 0.184 38.642 38.487 -0.049 0.000 1.034 103 N HN 0.556 nan 8.380 nan 0.000 0.484 104 D N -0.360 120.031 120.400 -0.014 0.000 2.533 104 D HA 0.429 5.069 4.640 0.001 0.000 0.247 104 D C -0.444 175.871 176.300 0.024 0.000 1.056 104 D CA -0.484 53.524 54.000 0.012 0.000 1.054 104 D CB 2.778 43.595 40.800 0.029 0.000 1.400 104 D HN -0.322 nan 8.370 nan 0.000 0.533 105 V N 1.085 120.991 119.914 -0.013 0.000 2.577 105 V HA 0.241 4.362 4.120 0.001 0.000 0.303 105 V C -0.520 175.423 176.094 -0.252 0.000 1.042 105 V CA -0.692 61.553 62.300 -0.092 0.000 0.872 105 V CB 1.953 33.712 31.823 -0.108 0.000 0.998 105 V HN 0.364 nan 8.190 nan 0.000 0.423 106 Q N 3.506 123.159 119.800 -0.245 0.000 2.235 106 Q HA 0.575 4.915 4.340 0.001 0.000 0.256 106 Q C -1.179 174.482 176.000 -0.565 0.000 0.951 106 Q CA -0.753 54.838 55.803 -0.354 0.000 0.890 106 Q CB 1.967 30.595 28.738 -0.182 0.000 1.279 106 Q HN 0.691 nan 8.270 nan 0.000 0.444 107 H N 1.662 120.540 119.070 -0.321 0.000 2.529 107 H HA 0.398 4.955 4.556 0.001 0.000 0.348 107 H C -1.150 173.878 175.328 -0.501 0.000 1.079 107 H CA -0.384 55.530 56.048 -0.224 0.000 1.198 107 H CB 0.823 30.513 29.762 -0.120 0.000 1.521 107 H HN 0.454 nan 8.280 nan 0.000 0.514 108 F N 1.474 121.449 119.950 0.042 0.000 2.507 108 F HA 0.230 4.757 4.527 0.000 0.000 0.325 108 F C 0.514 176.271 175.800 -0.071 0.000 1.116 108 F CA -1.067 56.887 58.000 -0.076 0.000 0.930 108 F CB 1.642 40.554 39.000 -0.148 0.000 1.146 108 F HN 0.226 nan 8.300 nan 0.000 0.447 109 K N 2.403 122.808 120.400 0.007 0.000 2.258 109 K HA 0.460 4.780 4.320 0.001 0.000 0.284 109 K C -1.142 175.425 176.600 -0.055 0.000 1.051 109 K CA -0.256 56.018 56.287 -0.021 0.000 0.923 109 K CB 0.818 33.272 32.500 -0.077 0.000 1.046 109 K HN 0.463 nan 8.250 nan 0.000 0.474 110 V N 7.053 126.982 119.914 0.025 0.000 2.427 110 V HA 0.177 4.298 4.120 0.001 0.000 0.268 110 V C 0.382 176.471 176.094 -0.009 0.000 1.046 110 V CA -0.411 61.910 62.300 0.035 0.000 0.970 110 V CB -0.028 31.901 31.823 0.175 0.000 1.001 110 V HN 0.634 nan 8.190 nan 0.000 0.476 111 L N 5.921 126.991 121.223 -0.254 0.000 2.416 111 L HA 0.678 5.018 4.340 0.001 0.000 0.262 111 L C 0.394 177.156 176.870 -0.178 0.000 1.093 111 L CA -0.724 53.859 54.840 -0.429 0.000 0.801 111 L CB 0.829 42.220 42.059 -1.113 0.000 1.191 111 L HN 0.476 nan 8.230 nan 0.000 0.459 112 R N 0.564 121.073 120.500 0.016 0.000 2.574 112 R HA 0.284 4.625 4.340 0.001 0.000 0.288 112 R C -1.466 175.039 176.300 0.342 0.000 1.004 112 R CA -0.782 55.447 56.100 0.215 0.000 0.895 112 R CB 2.355 32.700 30.300 0.075 0.000 1.191 112 R HN 0.737 nan 8.270 nan 0.000 0.444 113 D N 0.481 121.092 120.400 0.351 0.000 2.466 113 D HA 0.149 4.789 4.640 0.001 0.000 0.262 113 D C 1.278 177.617 176.300 0.065 0.000 1.177 113 D CA -0.505 53.604 54.000 0.182 0.000 1.035 113 D CB 0.262 41.052 40.800 -0.016 0.000 1.105 113 D HN 0.475 nan 8.370 nan 0.000 0.551 114 G N -1.201 107.616 108.800 0.028 0.000 2.470 114 G HA2 -0.066 3.895 3.960 0.001 0.000 0.220 114 G HA3 -0.066 3.895 3.960 0.001 0.000 0.220 114 G C 1.260 176.156 174.900 -0.008 0.000 1.121 114 G CA 0.765 45.870 45.100 0.009 0.000 0.766 114 G HN 0.632 nan 8.290 nan 0.000 0.553 115 A N -0.646 122.160 122.820 -0.022 0.000 2.169 115 A HA 0.476 4.797 4.320 0.001 0.000 0.212 115 A C 2.043 179.603 177.584 -0.040 0.000 1.153 115 A CA 1.317 53.335 52.037 -0.032 0.000 0.756 115 A CB -0.244 18.729 19.000 -0.045 0.000 0.813 115 A HN 1.508 nan 8.150 nan 0.000 0.471 116 G N -0.803 107.969 108.800 -0.047 0.000 2.176 116 G HA2 -0.220 3.740 3.960 0.001 0.000 0.232 116 G HA3 -0.220 3.740 3.960 0.001 0.000 0.232 116 G C 0.210 174.987 174.900 -0.205 0.000 0.986 116 G CA 0.249 45.286 45.100 -0.104 0.000 0.643 116 G HN 0.536 nan 8.290 nan 0.000 0.522 117 K N -0.120 120.218 120.400 -0.103 0.000 2.295 117 K HA 0.476 4.797 4.320 0.001 0.000 0.270 117 K C -0.262 176.368 176.600 0.050 0.000 1.011 117 K CA -0.165 56.089 56.287 -0.055 0.000 0.953 117 K CB 0.530 33.026 32.500 -0.007 0.000 0.956 117 K HN 0.280 nan 8.250 nan 0.000 0.477 118 Y N 1.826 122.315 120.300 0.316 0.000 2.352 118 Y HA 0.401 4.952 4.550 0.001 0.000 0.326 118 Y C -0.007 176.242 175.900 0.581 0.000 1.166 118 Y CA -0.628 57.697 58.100 0.375 0.000 1.182 118 Y CB 0.844 39.458 38.460 0.257 0.000 1.216 118 Y HN 0.470 nan 8.280 nan 0.000 0.474 119 F N -0.886 119.281 119.950 0.362 0.000 2.741 119 F HA 0.549 5.076 4.527 0.000 0.000 0.311 119 F C -1.464 174.428 175.800 0.154 0.000 1.149 119 F CA -1.403 56.784 58.000 0.312 0.000 0.930 119 F CB 0.701 39.805 39.000 0.173 0.000 1.312 119 F HN 0.305 nan 8.300 nan 0.000 0.450 120 L N -0.863 120.456 121.223 0.160 0.000 2.624 120 L HA 0.330 4.670 4.340 0.001 0.000 0.222 120 L C 0.434 176.994 176.870 -0.516 0.000 1.046 120 L CA 0.375 55.005 54.840 -0.350 0.000 0.872 120 L CB 0.353 42.134 42.059 -0.463 0.000 1.190 120 L HN 0.787 nan 8.230 nan 0.000 0.487 121 W N -2.078 119.419 121.300 0.328 0.000 4.478 121 W HA 0.282 4.942 4.660 0.001 0.000 0.172 121 W C 1.591 178.310 176.519 0.333 0.000 3.403 121 W CA -0.001 57.515 57.345 0.284 0.000 1.298 121 W CB 0.030 29.611 29.460 0.201 0.000 2.082 121 W HN -0.508 nan 8.180 nan 0.000 0.376 122 V N 0.220 120.425 119.914 0.484 0.000 3.013 122 V HA 0.131 4.251 4.120 0.001 0.000 0.238 122 V C 0.438 176.549 176.094 0.029 0.000 1.161 122 V CA 0.021 62.441 62.300 0.201 0.000 1.170 122 V CB -0.062 31.840 31.823 0.132 0.000 0.917 122 V HN -0.077 nan 8.190 nan 0.000 0.478 123 V N 3.029 122.962 119.914 0.032 0.000 2.585 123 V HA 0.165 4.285 4.120 0.001 0.000 0.296 123 V C 0.218 176.050 176.094 -0.438 0.000 1.035 123 V CA 0.026 62.154 62.300 -0.286 0.000 1.084 123 V CB 0.478 32.029 31.823 -0.453 0.000 0.953 123 V HN 0.312 nan 8.190 nan 0.000 0.483 124 K N 4.346 124.396 120.400 -0.584 0.000 2.123 124 K HA 0.644 4.965 4.320 0.001 0.000 0.259 124 K C -0.993 175.197 176.600 -0.683 0.000 0.960 124 K CA -0.278 55.747 56.287 -0.437 0.000 0.872 124 K CB 1.768 34.082 32.500 -0.310 0.000 1.079 124 K HN 0.432 nan 8.250 nan 0.000 0.440 125 F N 0.502 120.499 119.950 0.078 0.000 2.563 125 F HA 0.325 4.853 4.527 0.001 0.000 0.316 125 F C 1.333 177.206 175.800 0.121 0.000 1.076 125 F CA -0.912 57.132 58.000 0.072 0.000 0.921 125 F CB 1.238 40.296 39.000 0.096 0.000 1.209 125 F HN 0.351 nan 8.300 nan 0.000 0.462 126 N N 0.359 119.214 118.700 0.258 0.000 2.467 126 N HA 0.001 4.741 4.740 0.001 0.000 0.184 126 N C -0.292 175.381 175.510 0.271 0.000 1.106 126 N CA 0.402 53.563 53.050 0.186 0.000 0.892 126 N CB 0.221 38.774 38.487 0.110 0.000 0.969 126 N HN 0.624 nan 8.380 nan 0.000 0.454 127 S N -1.869 114.048 115.700 0.361 0.000 2.588 127 S HA 0.375 4.846 4.470 0.001 0.000 0.269 127 S C 0.647 175.330 174.600 0.138 0.000 1.157 127 S CA -0.803 57.592 58.200 0.325 0.000 0.824 127 S CB 0.771 64.077 63.200 0.177 0.000 1.126 127 S HN -0.082 nan 8.310 nan 0.000 0.464 128 L N 1.346 122.475 121.223 -0.157 0.000 2.093 128 L HA -0.033 4.307 4.340 0.001 0.000 0.208 128 L C 2.637 179.368 176.870 -0.232 0.000 1.085 128 L CA 1.573 56.186 54.840 -0.377 0.000 0.755 128 L CB -0.695 41.039 42.059 -0.542 0.000 0.904 128 L HN 0.889 nan 8.230 nan 0.000 0.435 129 N N 0.026 118.725 118.700 -0.001 0.000 2.120 129 N HA -0.220 4.521 4.740 0.001 0.000 0.188 129 N C 1.705 177.160 175.510 -0.092 0.000 1.024 129 N CA 1.170 54.255 53.050 0.059 0.000 0.852 129 N CB 0.169 38.777 38.487 0.201 0.000 1.003 129 N HN 0.384 nan 8.380 nan 0.000 0.424 130 E N 0.482 120.658 120.200 -0.040 0.000 2.158 130 E HA -0.127 4.223 4.350 0.001 0.000 0.191 130 E C 2.052 178.488 176.600 -0.273 0.000 0.982 130 E CA 0.331 56.721 56.400 -0.017 0.000 0.823 130 E CB 0.024 29.819 29.700 0.158 0.000 0.766 130 E HN 0.401 nan 8.360 nan 0.000 0.468 131 L N 0.765 121.639 121.223 -0.581 0.000 2.017 131 L HA -0.172 4.168 4.340 0.001 0.000 0.208 131 L C 2.259 178.743 176.870 -0.644 0.000 1.073 131 L CA 0.998 55.094 54.840 -1.239 0.000 0.745 131 L CB -0.064 41.487 42.059 -0.847 0.000 0.894 131 L HN -0.013 nan 8.230 nan 0.000 0.432 132 V N 0.269 119.835 119.914 -0.580 0.000 2.295 132 V HA -0.293 3.828 4.120 0.001 0.000 0.246 132 V C 2.242 178.072 176.094 -0.440 0.000 1.049 132 V CA 2.055 63.963 62.300 -0.653 0.000 1.024 132 V CB -0.733 30.437 31.823 -1.089 0.000 0.648 132 V HN 0.506 nan 8.190 nan 0.000 0.447 133 D N -0.837 119.381 120.400 -0.303 0.000 2.106 133 D HA -0.248 4.393 4.640 0.001 0.000 0.191 133 D C 1.956 178.183 176.300 -0.121 0.000 0.997 133 D CA 1.961 55.868 54.000 -0.155 0.000 0.834 133 D CB -0.446 40.323 40.800 -0.051 0.000 0.956 133 D HN 0.560 nan 8.370 nan 0.000 0.448 134 Y N 1.045 121.194 120.300 -0.251 0.000 2.151 134 Y HA -0.238 4.312 4.550 0.001 0.000 0.284 134 Y C 1.892 177.595 175.900 -0.329 0.000 1.166 134 Y CA 1.864 59.816 58.100 -0.247 0.000 1.163 134 Y CB -0.578 37.755 38.460 -0.211 0.000 0.974 134 Y HN 0.173 nan 8.280 nan 0.000 0.511 135 H N -0.632 118.295 119.070 -0.238 0.000 2.547 135 H HA 0.166 4.722 4.556 0.000 0.000 0.274 135 H C 1.793 176.966 175.328 -0.258 0.000 1.024 135 H CA 0.134 55.997 56.048 -0.308 0.000 1.155 135 H CB 0.079 29.644 29.762 -0.329 0.000 1.344 135 H HN 0.269 nan 8.280 nan 0.000 0.598 136 R N -0.961 119.434 120.500 -0.175 0.000 2.200 136 R HA 0.098 4.438 4.340 0.001 0.000 0.208 136 R C 1.032 177.267 176.300 -0.109 0.000 1.033 136 R CA 0.866 56.893 56.100 -0.123 0.000 1.000 136 R CB 0.531 30.748 30.300 -0.138 0.000 0.906 136 R HN 0.090 nan 8.270 nan 0.000 0.462 137 S N -0.973 114.622 115.700 -0.175 0.000 2.604 137 S HA 0.134 4.604 4.470 0.001 0.000 0.235 137 S C -0.034 174.468 174.600 -0.163 0.000 1.043 137 S CA -0.069 57.965 58.200 -0.276 0.000 0.997 137 S CB 1.488 64.533 63.200 -0.258 0.000 0.956 137 S HN 0.062 nan 8.310 nan 0.000 0.535 138 T N 1.748 116.229 114.554 -0.121 0.000 2.824 138 T HA 0.370 4.720 4.350 0.001 0.000 0.282 138 T C -0.324 174.421 174.700 0.076 0.000 0.993 138 T CA -0.346 61.698 62.100 -0.093 0.000 0.967 138 T CB 1.797 70.251 68.868 -0.690 0.000 0.960 138 T HN 0.054 nan 8.240 nan 0.000 0.441 139 S N 1.619 117.314 115.700 -0.009 0.000 2.593 139 S HA -0.007 4.464 4.470 0.001 0.000 0.300 139 S C 1.450 175.986 174.600 -0.105 0.000 1.267 139 S CA -0.296 57.698 58.200 -0.344 0.000 1.065 139 S CB 0.335 63.258 63.200 -0.463 0.000 0.807 139 S HN 0.614 nan 8.310 nan 0.000 0.499 140 V N 4.546 124.274 119.914 -0.310 0.000 3.217 140 V HA 0.118 4.239 4.120 0.001 0.000 0.264 140 V C 0.917 176.761 176.094 -0.417 0.000 1.135 140 V CA 1.474 63.403 62.300 -0.619 0.000 1.142 140 V CB 0.033 31.331 31.823 -0.874 0.000 0.754 140 V HN 0.806 nan 8.190 nan 0.000 0.484 141 S N -0.733 114.790 115.700 -0.295 0.000 2.501 141 S HA 0.388 4.858 4.470 0.001 0.000 0.301 141 S C 0.853 175.231 174.600 -0.370 0.000 1.096 141 S CA -0.636 57.508 58.200 -0.093 0.000 1.063 141 S CB 1.648 64.816 63.200 -0.055 0.000 1.042 141 S HN 0.454 nan 8.310 nan 0.000 0.494 142 R N 3.210 123.294 120.500 -0.693 0.000 2.153 142 R HA 0.126 4.466 4.340 0.001 0.000 0.218 142 R C 0.890 176.961 176.300 -0.381 0.000 1.072 142 R CA 1.601 57.223 56.100 -0.797 0.000 0.990 142 R CB -0.214 29.312 30.300 -1.289 0.000 0.889 142 R HN 0.797 nan 8.270 nan 0.000 0.452 143 N N -1.019 117.536 118.700 -0.242 0.000 2.250 143 N HA 0.056 4.797 4.740 0.001 0.000 0.190 143 N C -0.454 174.982 175.510 -0.123 0.000 1.116 143 N CA -0.106 52.862 53.050 -0.137 0.000 0.881 143 N CB 0.845 39.294 38.487 -0.062 0.000 1.006 143 N HN 0.112 nan 8.380 nan 0.000 0.491 144 Q N -0.086 119.602 119.800 -0.187 0.000 2.495 144 Q HA 0.326 4.666 4.340 0.001 0.000 0.287 144 Q C -1.243 174.542 176.000 -0.358 0.000 1.078 144 Q CA -0.825 54.834 55.803 -0.240 0.000 0.793 144 Q CB 1.822 30.358 28.738 -0.337 0.000 1.459 144 Q HN -0.046 nan 8.270 nan 0.000 0.422 145 Q N 1.677 121.265 119.800 -0.354 0.000 2.406 145 Q HA 0.433 4.774 4.340 0.001 0.000 0.242 145 Q C -0.987 174.595 176.000 -0.696 0.000 1.036 145 Q CA 0.240 55.744 55.803 -0.499 0.000 0.904 145 Q CB 0.317 28.907 28.738 -0.247 0.000 1.244 145 Q HN 0.476 nan 8.270 nan 0.000 0.478 146 I N 3.209 123.250 120.570 -0.882 0.000 2.468 146 I HA 0.356 4.526 4.170 0.001 0.000 0.285 146 I C -0.862 174.815 176.117 -0.733 0.000 1.039 146 I CA -0.715 60.170 61.300 -0.692 0.000 1.074 146 I CB 1.077 38.731 38.000 -0.576 0.000 1.228 146 I HN 0.242 nan 8.210 nan 0.000 0.436 147 F N 5.763 125.649 119.950 -0.107 0.000 2.436 147 F HA 0.485 5.012 4.527 0.001 0.000 0.340 147 F C 0.250 175.966 175.800 -0.140 0.000 1.113 147 F CA -0.808 57.113 58.000 -0.131 0.000 1.022 147 F CB 1.220 40.163 39.000 -0.095 0.000 1.128 147 F HN 0.149 nan 8.300 nan 0.000 0.466 148 L N 4.773 125.939 121.223 -0.096 0.000 2.455 148 L HA 0.352 4.692 4.340 0.001 0.000 0.272 148 L C 0.071 176.916 176.870 -0.040 0.000 1.174 148 L CA 0.148 54.822 54.840 -0.277 0.000 0.869 148 L CB 0.259 41.794 42.059 -0.873 0.000 1.130 148 L HN 0.633 nan 8.230 nan 0.000 0.474 149 R N 1.772 122.382 120.500 0.184 0.000 2.621 149 R HA 0.319 4.660 4.340 0.001 0.000 0.284 149 R C -1.288 175.245 176.300 0.388 0.000 0.998 149 R CA -1.103 55.133 56.100 0.225 0.000 0.895 149 R CB 2.099 32.486 30.300 0.145 0.000 1.195 149 R HN 0.498 nan 8.270 nan 0.000 0.450 150 D N 2.125 122.709 120.400 0.307 0.000 2.423 150 D HA 0.047 4.688 4.640 0.001 0.000 0.238 150 D C 0.747 177.144 176.300 0.163 0.000 1.142 150 D CA 0.127 54.276 54.000 0.247 0.000 0.884 150 D CB 0.754 41.692 40.800 0.230 0.000 1.199 150 D HN 0.197 nan 8.370 nan 0.000 0.438 151 I N 1.678 122.316 120.570 0.113 0.000 2.815 151 I HA -0.089 4.082 4.170 0.001 0.000 0.291 151 I C 1.252 177.439 176.117 0.116 0.000 1.209 151 I CA 0.520 61.887 61.300 0.113 0.000 1.431 151 I CB -0.244 37.826 38.000 0.115 0.000 1.351 151 I HN 0.474 nan 8.210 nan 0.000 0.585 152 E N 0.000 120.270 120.200 0.116 0.000 2.725 152 E HA 0.000 4.350 4.350 0.001 0.000 0.291 152 E CA 0.000 56.462 56.400 0.103 0.000 0.976 152 E CB 0.000 29.770 29.700 0.117 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440