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 3c7i_1_A DATA FIRST_RESID 55 DATA SEQUENCE MKPHPWFFGK IPRAKAEEML SKQRHDGAFL IRESESAPGD FSLSVKFGND DATA SEQUENCE VQHFKVLRDG AGKYFLWVVK FNSLNELVDY HRSTSVSRNQ QIFLRDIEQV DATA SEQUENCE P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 55 M HA 0.000 nan 4.480 nan 0.000 0.227 55 M C 0.000 176.238 176.300 -0.104 0.000 1.140 55 M CA 0.000 55.255 55.300 -0.076 0.000 0.988 55 M CB 0.000 32.553 32.600 -0.078 0.000 1.302 56 K N 1.392 121.703 120.400 -0.148 0.000 2.443 56 K HA 0.952 6.179 4.320 1.512 0.000 0.251 56 K C -2.678 173.750 176.600 -0.286 0.000 0.972 56 K CA -1.387 54.798 56.287 -0.170 0.000 0.833 56 K CB 1.670 34.094 32.500 -0.127 0.000 1.317 56 K HN 0.398 nan 8.250 nan 0.000 0.441 57 P HA 0.073 nan 4.420 nan 0.000 0.272 57 P C -0.859 176.180 177.300 -0.436 0.000 1.230 57 P CA -0.164 62.724 63.100 -0.354 0.000 0.788 57 P CB 0.356 31.912 31.700 -0.239 0.000 0.949 58 H N 1.996 120.824 119.070 -0.403 0.000 2.646 58 H HA 0.084 5.547 4.556 1.511 0.000 0.325 58 H C -1.235 173.768 175.328 -0.543 0.000 1.075 58 H CA -1.272 54.407 56.048 -0.615 0.000 1.421 58 H CB 0.702 29.661 29.762 -1.339 0.000 1.461 58 H HN 0.372 nan 8.280 nan 0.000 0.525 59 P HA -0.070 nan 4.420 nan 0.000 0.242 59 P C 0.952 178.262 177.300 0.015 0.000 1.197 59 P CA 0.740 63.784 63.100 -0.095 0.000 0.765 59 P CB 0.068 31.780 31.700 0.021 0.000 0.936 60 W N -2.484 118.860 121.300 0.073 0.000 3.220 60 W HA 0.331 5.878 4.660 1.478 0.000 0.328 60 W C -0.389 176.289 176.519 0.265 0.000 1.205 60 W CA -0.664 56.713 57.345 0.053 0.000 1.773 60 W CB -0.797 28.521 29.460 -0.237 0.000 1.086 60 W HN -0.228 nan 8.180 nan 0.000 0.622 61 F N 2.001 121.951 119.950 0.001 0.000 2.375 61 F HA 0.330 5.734 4.527 1.462 0.000 0.362 61 F C -0.083 175.720 175.800 0.005 0.000 1.129 61 F CA -1.060 56.991 58.000 0.084 0.000 1.154 61 F CB 0.411 39.291 39.000 -0.200 0.000 1.205 61 F HN -0.295 nan 8.300 nan 0.000 0.513 62 F N 3.743 123.467 119.950 -0.376 0.000 2.695 62 F HA 0.338 5.767 4.527 1.503 0.000 0.303 62 F C 1.468 177.078 175.800 -0.317 0.000 1.091 62 F CA 0.294 58.153 58.000 -0.234 0.000 1.300 62 F CB -0.280 38.649 39.000 -0.118 0.000 1.071 62 F HN 0.726 nan 8.300 nan 0.000 0.578 63 G N 0.903 109.320 108.800 -0.639 0.000 2.566 63 G HA2 -0.379 4.489 3.960 1.512 0.000 0.280 63 G HA3 -0.379 4.489 3.960 1.512 0.000 0.280 63 G C 0.223 175.067 174.900 -0.093 0.000 1.225 63 G CA -0.139 44.787 45.100 -0.290 0.000 0.966 63 G HN 0.279 nan 8.290 nan 0.000 0.560 64 K N 1.383 121.785 120.400 0.004 0.000 2.219 64 K HA 0.506 5.734 4.320 1.512 0.000 0.280 64 K C 0.360 176.970 176.600 0.018 0.000 1.104 64 K CA -0.199 56.092 56.287 0.007 0.000 0.925 64 K CB -0.672 31.837 32.500 0.015 0.000 1.261 64 K HN 0.658 nan 8.250 nan 0.000 0.445 65 I N 0.868 121.447 120.570 0.016 0.000 2.689 65 I HA 0.571 5.648 4.170 1.512 0.000 0.299 65 I C -2.706 173.409 176.117 -0.003 0.000 1.059 65 I CA -3.303 58.011 61.300 0.022 0.000 1.055 65 I CB 1.892 39.922 38.000 0.050 0.000 1.243 65 I HN 0.279 nan 8.210 nan 0.000 0.425 66 P HA 0.106 nan 4.420 nan 0.000 0.267 66 P C 0.375 177.652 177.300 -0.038 0.000 1.200 66 P CA -0.253 62.832 63.100 -0.026 0.000 0.772 66 P CB 0.674 32.363 31.700 -0.020 0.000 0.855 67 R N 3.103 123.558 120.500 -0.074 0.000 2.103 67 R HA -0.220 5.028 4.340 1.512 0.000 0.242 67 R C 1.743 178.008 176.300 -0.058 0.000 1.142 67 R CA 2.087 58.109 56.100 -0.129 0.000 0.960 67 R CB -0.839 29.305 30.300 -0.260 0.000 0.858 67 R HN 0.538 nan 8.270 nan 0.000 0.439 68 A N 1.018 123.812 122.820 -0.043 0.000 1.933 68 A HA -0.180 5.047 4.320 1.512 0.000 0.218 68 A C 2.052 179.638 177.584 0.004 0.000 1.175 68 A CA 1.691 53.724 52.037 -0.008 0.000 0.628 68 A CB -0.386 18.605 19.000 -0.014 0.000 0.814 68 A HN 0.310 nan 8.150 nan 0.000 0.444 69 K N 0.391 120.787 120.400 -0.007 0.000 2.097 69 K HA 0.064 5.291 4.320 1.512 0.000 0.205 69 K C 1.906 178.487 176.600 -0.031 0.000 1.050 69 K CA 1.557 57.837 56.287 -0.012 0.000 0.938 69 K CB -0.569 31.927 32.500 -0.007 0.000 0.718 69 K HN 0.304 nan 8.250 nan 0.000 0.442 70 A N 0.882 123.688 122.820 -0.024 0.000 1.930 70 A HA -0.149 5.078 4.320 1.512 0.000 0.217 70 A C 1.924 179.504 177.584 -0.006 0.000 1.175 70 A CA 1.703 53.712 52.037 -0.047 0.000 0.627 70 A CB -0.465 18.555 19.000 0.032 0.000 0.815 70 A HN 0.503 nan 8.150 nan 0.000 0.443 71 E N -0.573 119.665 120.200 0.062 0.000 2.072 71 E HA -0.203 5.054 4.350 1.512 0.000 0.191 71 E C 2.050 178.654 176.600 0.007 0.000 0.985 71 E CA 1.068 57.499 56.400 0.051 0.000 0.801 71 E CB -0.190 29.569 29.700 0.098 0.000 0.750 71 E HN 0.815 nan 8.360 nan 0.000 0.452 72 E N 0.945 121.145 120.200 0.001 0.000 2.058 72 E HA -0.225 5.033 4.350 1.512 0.000 0.194 72 E C 2.147 178.735 176.600 -0.021 0.000 0.997 72 E CA 1.202 57.597 56.400 -0.008 0.000 0.801 72 E CB 0.009 29.705 29.700 -0.006 0.000 0.746 72 E HN 0.206 nan 8.360 nan 0.000 0.450 73 M N 0.257 119.830 119.600 -0.044 0.000 2.067 73 M HA -0.161 5.226 4.480 1.512 0.000 0.260 73 M C 2.457 178.722 176.300 -0.059 0.000 1.069 73 M CA 1.320 56.582 55.300 -0.063 0.000 1.117 73 M CB -0.234 32.285 32.600 -0.135 0.000 1.334 73 M HN 0.190 nan 8.290 nan 0.000 0.407 74 L N -0.750 120.431 121.223 -0.070 0.000 2.275 74 L HA -0.126 5.121 4.340 1.512 0.000 0.215 74 L C 2.439 179.295 176.870 -0.024 0.000 1.119 74 L CA 0.553 55.365 54.840 -0.046 0.000 0.790 74 L CB -0.556 41.477 42.059 -0.043 0.000 0.919 74 L HN 0.257 nan 8.230 nan 0.000 0.443 75 S N -0.108 115.578 115.700 -0.023 0.000 2.399 75 S HA -0.139 5.238 4.470 1.512 0.000 0.231 75 S C 1.827 176.412 174.600 -0.025 0.000 1.022 75 S CA 1.144 59.332 58.200 -0.020 0.000 0.983 75 S CB -0.060 63.131 63.200 -0.014 0.000 0.803 75 S HN 0.410 nan 8.310 nan 0.000 0.480 76 K N 0.579 120.966 120.400 -0.021 0.000 2.418 76 K HA 0.105 5.333 4.320 1.512 0.000 0.195 76 K C 0.380 176.966 176.600 -0.022 0.000 1.035 76 K CA 0.298 56.573 56.287 -0.020 0.000 1.003 76 K CB 0.132 32.625 32.500 -0.010 0.000 0.793 76 K HN 0.276 nan 8.250 nan 0.000 0.494 77 Q N 0.796 120.585 119.800 -0.018 0.000 2.352 77 Q HA 0.069 5.316 4.340 1.512 0.000 0.260 77 Q C 0.818 176.785 176.000 -0.056 0.000 0.976 77 Q CA 0.513 56.311 55.803 -0.008 0.000 0.881 77 Q CB 1.122 29.873 28.738 0.022 0.000 1.235 77 Q HN 0.149 nan 8.270 nan 0.000 0.419 78 R N 0.954 121.387 120.500 -0.112 0.000 2.127 78 R HA -0.009 5.238 4.340 1.512 0.000 0.217 78 R C -0.010 176.014 176.300 -0.460 0.000 1.074 78 R CA 0.741 56.644 56.100 -0.328 0.000 0.991 78 R CB 0.218 30.207 30.300 -0.519 0.000 0.895 78 R HN 0.578 nan 8.270 nan 0.000 0.450 79 H N 0.354 119.437 119.070 0.022 0.000 2.457 79 H HA 0.175 5.638 4.556 1.511 0.000 0.335 79 H C -0.804 174.557 175.328 0.055 0.000 1.115 79 H CA -0.986 55.082 56.048 0.033 0.000 1.219 79 H CB 1.014 30.807 29.762 0.051 0.000 1.471 79 H HN -0.124 nan 8.280 nan 0.000 0.491 80 D N 1.503 121.990 120.400 0.145 0.000 2.488 80 D HA 0.222 5.769 4.640 1.512 0.000 0.238 80 D C 1.458 177.895 176.300 0.228 0.000 1.138 80 D CA 1.711 55.806 54.000 0.158 0.000 0.873 80 D CB 0.871 41.747 40.800 0.127 0.000 1.183 80 D HN 0.931 nan 8.370 nan 0.000 0.458 81 G N 0.907 109.846 108.800 0.232 0.000 2.259 81 G HA2 -0.172 4.695 3.960 1.512 0.000 0.217 81 G HA3 -0.172 4.695 3.960 1.512 0.000 0.217 81 G C 0.520 175.587 174.900 0.278 0.000 1.001 81 G CA 0.137 45.367 45.100 0.217 0.000 0.627 81 G HN 0.885 nan 8.290 nan 0.000 0.501 82 A N 0.491 123.460 122.820 0.247 0.000 2.567 82 A HA 0.601 5.828 4.320 1.512 0.000 0.240 82 A C 0.103 177.846 177.584 0.264 0.000 1.053 82 A CA 1.267 53.442 52.037 0.229 0.000 0.755 82 A CB -0.384 18.697 19.000 0.135 0.000 0.978 82 A HN 1.912 nan 8.150 nan 0.000 0.507 83 F N 0.609 120.588 119.950 0.049 0.000 2.754 83 F HA 0.804 6.233 4.527 1.502 0.000 0.320 83 F C -1.260 174.575 175.800 0.058 0.000 1.156 83 F CA -1.462 56.549 58.000 0.017 0.000 0.950 83 F CB 1.266 40.248 39.000 -0.031 0.000 1.388 83 F HN 0.730 nan 8.300 nan 0.000 0.485 84 L N 0.368 121.619 121.223 0.047 0.000 2.582 84 L HA 0.707 5.954 4.340 1.512 0.000 0.257 84 L C -2.121 174.907 176.870 0.264 0.000 0.974 84 L CA -0.964 53.900 54.840 0.039 0.000 0.851 84 L CB 1.785 43.692 42.059 -0.253 0.000 1.424 84 L HN 0.663 nan 8.230 nan 0.000 0.412 85 I N 2.264 123.056 120.570 0.369 0.000 2.377 85 I HA 0.628 5.705 4.170 1.512 0.000 0.293 85 I C -0.065 176.136 176.117 0.140 0.000 0.987 85 I CA -0.212 61.273 61.300 0.308 0.000 1.185 85 I CB 1.597 39.882 38.000 0.475 0.000 1.341 85 I HN 0.935 nan 8.210 nan 0.000 0.455 86 R N 4.212 124.789 120.500 0.129 0.000 2.867 86 R HA 0.660 5.907 4.340 1.512 0.000 0.268 86 R C -1.020 175.352 176.300 0.119 0.000 1.014 86 R CA -0.937 55.183 56.100 0.033 0.000 0.946 86 R CB 1.877 32.194 30.300 0.029 0.000 1.208 86 R HN 0.397 nan 8.270 nan 0.000 0.477 87 E N 1.304 121.520 120.200 0.027 0.000 2.130 87 E HA 0.099 5.357 4.350 1.512 0.000 0.284 87 E C -0.638 175.922 176.600 -0.067 0.000 1.018 87 E CA -0.479 55.892 56.400 -0.050 0.000 0.817 87 E CB 1.718 31.386 29.700 -0.054 0.000 1.078 87 E HN 0.483 nan 8.360 nan 0.000 0.396 88 S N 2.605 118.251 115.700 -0.089 0.000 2.558 88 S HA -0.073 5.304 4.470 1.512 0.000 0.288 88 S C 0.902 175.458 174.600 -0.073 0.000 1.318 88 S CA 0.223 58.381 58.200 -0.070 0.000 1.056 88 S CB 0.480 63.638 63.200 -0.070 0.000 0.853 88 S HN 0.511 nan 8.310 nan 0.000 0.505 89 E N 1.941 122.105 120.200 -0.060 0.000 2.276 89 E HA -0.033 5.224 4.350 1.512 0.000 0.193 89 E C 1.990 178.560 176.600 -0.050 0.000 0.983 89 E CA 0.807 57.176 56.400 -0.051 0.000 0.861 89 E CB 0.045 29.719 29.700 -0.043 0.000 0.817 89 E HN 0.836 nan 8.360 nan 0.000 0.485 90 S N 0.386 116.052 115.700 -0.056 0.000 2.470 90 S HA 0.134 5.511 4.470 1.512 0.000 0.225 90 S C 1.077 175.648 174.600 -0.048 0.000 1.006 90 S CA 0.227 58.397 58.200 -0.050 0.000 0.934 90 S CB 0.448 63.615 63.200 -0.056 0.000 0.778 90 S HN 0.124 nan 8.310 nan 0.000 0.517 91 A N 2.256 125.043 122.820 -0.056 0.000 2.893 91 A HA 0.672 5.899 4.320 1.512 0.000 0.333 91 A C -3.072 174.468 177.584 -0.073 0.000 1.152 91 A CA -1.683 50.320 52.037 -0.056 0.000 0.782 91 A CB 0.400 19.368 19.000 -0.052 0.000 1.108 91 A HN 0.204 nan 8.150 nan 0.000 0.469 92 P HA 0.236 nan 4.420 nan 0.000 0.261 92 P C 1.227 178.472 177.300 -0.092 0.000 1.183 92 P CA 2.276 65.332 63.100 -0.074 0.000 0.761 92 P CB 0.724 32.395 31.700 -0.047 0.000 0.785 93 G N 1.839 110.552 108.800 -0.146 0.000 2.194 93 G HA2 -0.164 4.704 3.960 1.512 0.000 0.236 93 G HA3 -0.164 4.704 3.960 1.512 0.000 0.236 93 G C -0.143 174.606 174.900 -0.251 0.000 0.987 93 G CA -0.300 44.703 45.100 -0.162 0.000 0.635 93 G HN 0.515 nan 8.290 nan 0.000 0.520 94 D N -0.185 120.061 120.400 -0.258 0.000 2.228 94 D HA 0.704 6.251 4.640 1.512 0.000 0.247 94 D C -0.145 175.951 176.300 -0.342 0.000 0.995 94 D CA -0.220 53.660 54.000 -0.201 0.000 0.903 94 D CB 1.181 41.945 40.800 -0.060 0.000 1.205 94 D HN 0.060 nan 8.370 nan 0.000 0.459 95 F N 0.044 120.056 119.950 0.103 0.000 2.470 95 F HA 0.473 5.202 4.527 0.337 0.000 0.329 95 F C 0.746 176.580 175.800 0.056 0.000 1.072 95 F CA -0.479 57.578 58.000 0.095 0.000 0.989 95 F CB 1.621 40.700 39.000 0.131 0.000 1.193 95 F HN -0.028 nan 8.300 nan 0.000 0.481 96 S N 1.875 117.722 115.700 0.244 0.000 2.548 96 S HA 0.655 6.032 4.470 1.512 0.000 0.286 96 S C -1.662 173.049 174.600 0.185 0.000 1.098 96 S CA -0.585 57.714 58.200 0.165 0.000 0.930 96 S CB 2.060 65.321 63.200 0.102 0.000 1.070 96 S HN 0.492 nan 8.310 nan 0.000 0.480 97 L N 2.532 123.863 121.223 0.180 0.000 2.305 97 L HA 0.690 5.937 4.340 1.512 0.000 0.284 97 L C -0.764 176.257 176.870 0.251 0.000 1.013 97 L CA 0.163 55.102 54.840 0.165 0.000 0.819 97 L CB 1.400 43.462 42.059 0.006 0.000 1.227 97 L HN 0.562 nan 8.230 nan 0.000 0.417 98 S N 3.983 119.812 115.700 0.216 0.000 2.454 98 S HA 0.834 6.211 4.470 1.512 0.000 0.306 98 S C -0.837 173.837 174.600 0.123 0.000 1.100 98 S CA -0.572 57.713 58.200 0.142 0.000 1.087 98 S CB 1.647 64.932 63.200 0.142 0.000 1.019 98 S HN 0.447 nan 8.310 nan 0.000 0.480 99 V N 3.277 123.248 119.914 0.094 0.000 2.709 99 V HA 0.483 5.510 4.120 1.512 0.000 0.308 99 V C -0.082 176.076 176.094 0.107 0.000 1.062 99 V CA -1.025 61.361 62.300 0.142 0.000 0.901 99 V CB 2.014 33.931 31.823 0.156 0.000 1.003 99 V HN 0.777 nan 8.190 nan 0.000 0.425 100 K N 3.166 123.641 120.400 0.126 0.000 2.174 100 K HA 0.569 5.796 4.320 1.512 0.000 0.275 100 K C -1.747 174.982 176.600 0.217 0.000 1.015 100 K CA -0.272 56.084 56.287 0.114 0.000 0.933 100 K CB 0.993 33.536 32.500 0.072 0.000 1.025 100 K HN 0.620 nan 8.250 nan 0.000 0.463 101 F N 3.862 123.821 119.950 0.015 0.000 2.991 101 F HA 0.296 5.731 4.527 1.512 0.000 0.355 101 F C 0.046 175.851 175.800 0.008 0.000 1.262 101 F CA 0.683 58.695 58.000 0.021 0.000 1.127 101 F CB 0.894 39.909 39.000 0.026 0.000 1.447 101 F HN 0.918 nan 8.300 nan 0.000 0.584 102 G N 5.114 113.585 108.800 -0.549 0.000 2.550 102 G HA2 -0.356 4.512 3.960 1.512 0.000 0.277 102 G HA3 -0.356 4.512 3.960 1.512 0.000 0.277 102 G C 0.248 175.052 174.900 -0.159 0.000 1.190 102 G CA 0.300 45.160 45.100 -0.401 0.000 0.971 102 G HN 0.704 nan 8.290 nan 0.000 0.559 103 N N 2.290 120.933 118.700 -0.094 0.000 2.322 103 N HA 0.264 5.911 4.740 1.512 0.000 0.216 103 N C -0.151 175.353 175.510 -0.009 0.000 1.144 103 N CA 0.921 53.944 53.050 -0.045 0.000 0.830 103 N CB 0.459 38.925 38.487 -0.035 0.000 1.034 103 N HN 0.632 nan 8.380 nan 0.000 0.484 104 D N -0.967 119.441 120.400 0.013 0.000 2.552 104 D HA 0.399 5.946 4.640 1.512 0.000 0.239 104 D C -1.327 174.992 176.300 0.032 0.000 1.139 104 D CA -0.586 53.435 54.000 0.035 0.000 0.914 104 D CB 2.335 43.177 40.800 0.070 0.000 1.461 104 D HN -0.313 nan 8.370 nan 0.000 0.462 105 V N 2.296 122.200 119.914 -0.017 0.000 2.443 105 V HA 0.354 5.382 4.120 1.512 0.000 0.293 105 V C -0.509 175.434 176.094 -0.252 0.000 1.021 105 V CA -0.688 61.550 62.300 -0.102 0.000 0.848 105 V CB 1.360 33.107 31.823 -0.126 0.000 0.998 105 V HN 0.498 nan 8.190 nan 0.000 0.424 106 Q N 4.104 123.787 119.800 -0.195 0.000 2.235 106 Q HA 0.510 5.757 4.340 1.512 0.000 0.250 106 Q C -0.930 174.841 176.000 -0.382 0.000 0.909 106 Q CA -0.554 55.100 55.803 -0.248 0.000 0.910 106 Q CB 1.560 30.244 28.738 -0.090 0.000 1.223 106 Q HN 0.666 nan 8.270 nan 0.000 0.432 107 H N 1.923 120.899 119.070 -0.156 0.000 2.489 107 H HA 0.413 5.875 4.556 1.509 0.000 0.343 107 H C -1.036 174.126 175.328 -0.278 0.000 1.086 107 H CA -0.342 55.659 56.048 -0.078 0.000 1.198 107 H CB 0.791 30.514 29.762 -0.064 0.000 1.490 107 H HN 0.450 nan 8.280 nan 0.000 0.504 108 F N 1.078 121.033 119.950 0.007 0.000 2.532 108 F HA 0.339 5.770 4.527 1.508 0.000 0.321 108 F C 0.521 176.260 175.800 -0.101 0.000 1.089 108 F CA -0.966 56.966 58.000 -0.114 0.000 0.926 108 F CB 1.660 40.531 39.000 -0.214 0.000 1.168 108 F HN 0.163 nan 8.300 nan 0.000 0.459 109 K N 1.658 122.064 120.400 0.010 0.000 2.205 109 K HA 0.486 5.713 4.320 1.512 0.000 0.279 109 K C -0.925 175.639 176.600 -0.059 0.000 1.027 109 K CA -0.659 55.612 56.287 -0.027 0.000 0.932 109 K CB 1.524 33.972 32.500 -0.086 0.000 1.032 109 K HN 0.321 nan 8.250 nan 0.000 0.466 110 V N 5.730 125.652 119.914 0.012 0.000 2.372 110 V HA 0.117 5.144 4.120 1.512 0.000 0.261 110 V C 0.233 176.296 176.094 -0.052 0.000 1.055 110 V CA -0.393 61.916 62.300 0.014 0.000 0.930 110 V CB -0.079 31.852 31.823 0.180 0.000 1.031 110 V HN 0.570 nan 8.190 nan 0.000 0.479 111 L N 6.017 127.029 121.223 -0.351 0.000 2.421 111 L HA 0.603 5.850 4.340 1.512 0.000 0.263 111 L C 0.481 177.090 176.870 -0.436 0.000 1.122 111 L CA -0.479 54.018 54.840 -0.572 0.000 0.804 111 L CB 0.720 42.047 42.059 -1.219 0.000 1.150 111 L HN 0.506 nan 8.230 nan 0.000 0.457 112 R N 0.419 120.805 120.500 -0.190 0.000 2.686 112 R HA 0.311 5.558 4.340 1.512 0.000 0.286 112 R C -1.172 175.254 176.300 0.211 0.000 0.969 112 R CA -0.876 55.227 56.100 0.005 0.000 0.898 112 R CB 2.047 32.316 30.300 -0.053 0.000 1.183 112 R HN 0.682 nan 8.270 nan 0.000 0.456 113 D N 0.618 121.166 120.400 0.246 0.000 2.511 113 D HA 0.086 5.633 4.640 1.512 0.000 0.276 113 D C 1.122 177.460 176.300 0.063 0.000 1.220 113 D CA -0.473 53.636 54.000 0.181 0.000 1.077 113 D CB 0.093 40.934 40.800 0.067 0.000 1.126 113 D HN 0.500 nan 8.370 nan 0.000 0.583 114 G N -1.168 107.650 108.800 0.031 0.000 2.470 114 G HA2 -0.041 4.826 3.960 1.512 0.000 0.220 114 G HA3 -0.041 4.826 3.960 1.512 0.000 0.220 114 G C 1.252 176.150 174.900 -0.003 0.000 1.121 114 G CA 0.952 46.058 45.100 0.011 0.000 0.766 114 G HN 0.637 nan 8.290 nan 0.000 0.553 115 A N -0.903 121.909 122.820 -0.013 0.000 2.238 115 A HA 0.510 5.737 4.320 1.512 0.000 0.210 115 A C 1.904 179.464 177.584 -0.041 0.000 1.179 115 A CA 1.237 53.261 52.037 -0.021 0.000 0.827 115 A CB -0.074 18.913 19.000 -0.022 0.000 0.856 115 A HN 1.492 nan 8.150 nan 0.000 0.488 116 G N -0.563 108.197 108.800 -0.066 0.000 2.179 116 G HA2 -0.197 4.671 3.960 1.512 0.000 0.220 116 G HA3 -0.197 4.671 3.960 1.512 0.000 0.220 116 G C 0.153 174.864 174.900 -0.315 0.000 0.990 116 G CA 0.115 45.123 45.100 -0.154 0.000 0.646 116 G HN 0.505 nan 8.290 nan 0.000 0.517 117 K N -0.142 120.161 120.400 -0.162 0.000 2.319 117 K HA 0.458 5.685 4.320 1.512 0.000 0.265 117 K C -0.303 176.250 176.600 -0.079 0.000 1.000 117 K CA -0.009 56.215 56.287 -0.107 0.000 0.943 117 K CB 0.464 32.965 32.500 0.002 0.000 0.950 117 K HN 0.273 nan 8.250 nan 0.000 0.485 118 Y N 1.630 122.074 120.300 0.239 0.000 2.361 118 Y HA 0.443 5.764 4.550 1.285 0.000 0.332 118 Y C -0.015 176.139 175.900 0.423 0.000 1.101 118 Y CA -0.755 57.501 58.100 0.259 0.000 1.137 118 Y CB 0.851 39.424 38.460 0.188 0.000 1.207 118 Y HN 0.496 nan 8.280 nan 0.000 0.463 119 F N -0.880 119.243 119.950 0.288 0.000 2.719 119 F HA 0.572 6.010 4.527 1.518 0.000 0.309 119 F C -1.335 174.535 175.800 0.117 0.000 1.138 119 F CA -1.177 56.959 58.000 0.227 0.000 0.943 119 F CB 0.872 39.921 39.000 0.082 0.000 1.304 119 F HN 0.313 nan 8.300 nan 0.000 0.445 120 L N -0.413 120.950 121.223 0.234 0.000 2.433 120 L HA 0.279 5.526 4.340 1.512 0.000 0.200 120 L C 0.778 177.508 176.870 -0.234 0.000 1.059 120 L CA 0.611 55.323 54.840 -0.213 0.000 0.835 120 L CB 0.187 41.989 42.059 -0.428 0.000 1.076 120 L HN 0.807 nan 8.230 nan 0.000 0.481 121 W N -2.255 119.301 121.300 0.426 0.000 4.019 121 W HA 0.228 5.803 4.660 1.524 0.000 0.212 121 W C 1.705 178.401 176.519 0.296 0.000 0.900 121 W CA 0.052 57.606 57.345 0.349 0.000 2.352 121 W CB 0.381 29.976 29.460 0.225 0.000 1.066 121 W HN -0.416 nan 8.180 nan 0.000 0.765 122 V N -0.755 119.403 119.914 0.407 0.000 3.177 122 V HA 0.144 5.172 4.120 1.512 0.000 0.219 122 V C 0.324 176.333 176.094 -0.141 0.000 1.344 122 V CA -0.073 62.256 62.300 0.048 0.000 1.324 122 V CB 0.003 31.864 31.823 0.063 0.000 1.165 122 V HN -0.228 nan 8.190 nan 0.000 0.510 123 V N 4.181 124.045 119.914 -0.082 0.000 2.521 123 V HA 0.211 5.239 4.120 1.512 0.000 0.286 123 V C 0.097 175.802 176.094 -0.649 0.000 1.034 123 V CA 0.025 62.076 62.300 -0.414 0.000 1.045 123 V CB 0.214 31.697 31.823 -0.568 0.000 0.974 123 V HN 0.632 nan 8.190 nan 0.000 0.480 124 K N 4.130 124.024 120.400 -0.843 0.000 2.281 124 K HA 0.824 6.051 4.320 1.512 0.000 0.242 124 K C -1.499 174.465 176.600 -1.059 0.000 0.971 124 K CA -0.728 55.138 56.287 -0.702 0.000 0.834 124 K CB 2.126 34.472 32.500 -0.257 0.000 1.181 124 K HN 0.322 nan 8.250 nan 0.000 0.435 125 F N -0.041 119.964 119.950 0.092 0.000 2.613 125 F HA 0.319 5.746 4.527 1.500 0.000 0.314 125 F C 0.634 176.529 175.800 0.158 0.000 1.075 125 F CA -1.302 56.747 58.000 0.081 0.000 0.945 125 F CB 1.355 40.392 39.000 0.061 0.000 1.310 125 F HN 0.472 nan 8.300 nan 0.000 0.467 126 N N 0.016 118.895 118.700 0.298 0.000 2.550 126 N HA 0.019 5.666 4.740 1.512 0.000 0.186 126 N C -0.452 175.253 175.510 0.324 0.000 1.110 126 N CA 0.488 53.677 53.050 0.233 0.000 0.912 126 N CB 0.042 38.620 38.487 0.150 0.000 0.968 126 N HN 0.603 nan 8.380 nan 0.000 0.448 127 S N -2.317 113.612 115.700 0.381 0.000 2.588 127 S HA 0.347 5.724 4.470 1.512 0.000 0.269 127 S C 0.469 175.043 174.600 -0.043 0.000 1.157 127 S CA -0.855 57.488 58.200 0.237 0.000 0.824 127 S CB 0.590 63.862 63.200 0.119 0.000 1.126 127 S HN -0.070 nan 8.310 nan 0.000 0.464 128 L N 1.529 122.485 121.223 -0.446 0.000 2.093 128 L HA -0.040 5.207 4.340 1.512 0.000 0.208 128 L C 2.680 179.381 176.870 -0.281 0.000 1.085 128 L CA 1.660 56.179 54.840 -0.535 0.000 0.755 128 L CB -0.653 41.070 42.059 -0.560 0.000 0.904 128 L HN 0.910 nan 8.230 nan 0.000 0.435 129 N N -0.017 118.639 118.700 -0.073 0.000 2.069 129 N HA -0.241 5.406 4.740 1.512 0.000 0.191 129 N C 1.730 177.154 175.510 -0.143 0.000 1.031 129 N CA 1.429 54.479 53.050 0.001 0.000 0.852 129 N CB 0.129 38.666 38.487 0.083 0.000 1.018 129 N HN 0.373 nan 8.380 nan 0.000 0.423 130 E N 0.525 120.646 120.200 -0.131 0.000 2.107 130 E HA -0.140 5.117 4.350 1.512 0.000 0.191 130 E C 2.099 178.292 176.600 -0.679 0.000 0.982 130 E CA 0.430 56.706 56.400 -0.207 0.000 0.809 130 E CB -0.032 29.679 29.700 0.018 0.000 0.756 130 E HN 0.410 nan 8.360 nan 0.000 0.459 131 L N 0.779 121.529 121.223 -0.788 0.000 2.017 131 L HA -0.194 5.053 4.340 1.512 0.000 0.208 131 L C 2.301 178.797 176.870 -0.624 0.000 1.073 131 L CA 1.107 55.287 54.840 -1.100 0.000 0.745 131 L CB -0.168 41.693 42.059 -0.332 0.000 0.894 131 L HN -0.002 nan 8.230 nan 0.000 0.432 132 V N 0.454 120.028 119.914 -0.566 0.000 2.255 132 V HA -0.329 4.698 4.120 1.512 0.000 0.247 132 V C 2.225 178.036 176.094 -0.471 0.000 1.051 132 V CA 2.246 64.156 62.300 -0.649 0.000 1.018 132 V CB -0.727 30.473 31.823 -1.039 0.000 0.641 132 V HN 0.538 nan 8.190 nan 0.000 0.445 133 D N -1.323 118.868 120.400 -0.348 0.000 2.144 133 D HA -0.197 5.350 4.640 1.512 0.000 0.199 133 D C 1.898 178.086 176.300 -0.187 0.000 0.984 133 D CA 1.429 55.310 54.000 -0.198 0.000 0.834 133 D CB -0.319 40.424 40.800 -0.094 0.000 0.955 133 D HN 0.613 nan 8.370 nan 0.000 0.465 134 Y N 1.085 121.138 120.300 -0.411 0.000 2.224 134 Y HA -0.201 5.256 4.550 1.512 0.000 0.289 134 Y C 1.920 177.604 175.900 -0.360 0.000 1.146 134 Y CA 1.566 59.442 58.100 -0.373 0.000 1.182 134 Y CB -0.177 37.958 38.460 -0.541 0.000 0.983 134 Y HN 0.123 nan 8.280 nan 0.000 0.524 135 H N 0.172 119.114 119.070 -0.213 0.000 2.547 135 H HA 0.159 5.620 4.556 1.508 0.000 0.274 135 H C 1.602 176.803 175.328 -0.212 0.000 1.024 135 H CA 0.444 56.350 56.048 -0.237 0.000 1.155 135 H CB 0.136 29.745 29.762 -0.255 0.000 1.344 135 H HN 0.463 nan 8.280 nan 0.000 0.598 136 R N 0.034 120.457 120.500 -0.128 0.000 2.240 136 R HA -0.011 5.236 4.340 1.512 0.000 0.203 136 R C 1.572 177.885 176.300 0.021 0.000 1.011 136 R CA 1.078 57.149 56.100 -0.048 0.000 1.007 136 R CB 0.452 30.707 30.300 -0.075 0.000 0.911 136 R HN 0.170 nan 8.270 nan 0.000 0.468 137 S N -1.870 113.798 115.700 -0.052 0.000 2.733 137 S HA 0.165 5.542 4.470 1.512 0.000 0.247 137 S C 0.222 174.858 174.600 0.059 0.000 1.043 137 S CA -0.506 57.633 58.200 -0.102 0.000 1.066 137 S CB 1.066 64.148 63.200 -0.198 0.000 1.045 137 S HN -0.133 nan 8.310 nan 0.000 0.586 138 T N 2.181 116.747 114.554 0.020 0.000 2.881 138 T HA 0.505 5.762 4.350 1.512 0.000 0.291 138 T C -0.464 174.260 174.700 0.041 0.000 0.990 138 T CA -0.355 61.728 62.100 -0.028 0.000 0.976 138 T CB 1.696 70.244 68.868 -0.533 0.000 0.970 138 T HN 0.240 nan 8.240 nan 0.000 0.438 139 S N 1.693 117.287 115.700 -0.177 0.000 2.558 139 S HA 0.024 5.401 4.470 1.512 0.000 0.293 139 S C 1.680 176.231 174.600 -0.082 0.000 1.292 139 S CA -0.269 57.669 58.200 -0.436 0.000 1.063 139 S CB 0.169 63.065 63.200 -0.507 0.000 0.831 139 S HN 0.646 nan 8.310 nan 0.000 0.499 140 V N 2.522 122.313 119.914 -0.204 0.000 3.406 140 V HA 0.273 5.300 4.120 1.512 0.000 0.263 140 V C 0.880 177.033 176.094 0.098 0.000 1.172 140 V CA 0.642 62.770 62.300 -0.286 0.000 1.140 140 V CB -0.455 30.901 31.823 -0.779 0.000 0.784 140 V HN 0.631 nan 8.190 nan 0.000 0.467 141 S N -0.039 115.674 115.700 0.021 0.000 2.578 141 S HA 0.561 5.938 4.470 1.512 0.000 0.301 141 S C 0.544 175.071 174.600 -0.123 0.000 1.091 141 S CA -0.790 57.473 58.200 0.104 0.000 1.032 141 S CB 1.880 65.051 63.200 -0.048 0.000 1.064 141 S HN 0.443 nan 8.310 nan 0.000 0.508 142 R N 1.853 122.241 120.500 -0.188 0.000 2.362 142 R HA 0.289 5.537 4.340 1.512 0.000 0.227 142 R C 0.428 176.612 176.300 -0.193 0.000 0.905 142 R CA -0.013 55.902 56.100 -0.309 0.000 1.067 142 R CB 0.105 30.096 30.300 -0.516 0.000 1.078 142 R HN 0.521 nan 8.270 nan 0.000 0.516 143 N N 0.108 118.714 118.700 -0.157 0.000 2.332 143 N HA 0.053 5.700 4.740 1.512 0.000 0.190 143 N C -0.300 175.112 175.510 -0.164 0.000 1.117 143 N CA 0.531 53.498 53.050 -0.138 0.000 0.883 143 N CB 0.872 39.286 38.487 -0.121 0.000 1.089 143 N HN 0.086 nan 8.380 nan 0.000 0.480 144 Q N -0.478 119.180 119.800 -0.237 0.000 2.511 144 Q HA 0.357 5.604 4.340 1.512 0.000 0.289 144 Q C -1.246 174.603 176.000 -0.252 0.000 1.021 144 Q CA -0.606 55.045 55.803 -0.252 0.000 0.785 144 Q CB 1.523 29.935 28.738 -0.543 0.000 1.472 144 Q HN -0.152 nan 8.270 nan 0.000 0.411 145 Q N 1.367 121.068 119.800 -0.165 0.000 2.441 145 Q HA 0.413 5.660 4.340 1.512 0.000 0.234 145 Q C -0.851 174.937 176.000 -0.353 0.000 1.078 145 Q CA 0.250 55.885 55.803 -0.281 0.000 0.907 145 Q CB 0.176 28.909 28.738 -0.008 0.000 1.269 145 Q HN 0.532 nan 8.270 nan 0.000 0.502 146 I N 3.375 123.607 120.570 -0.563 0.000 2.410 146 I HA 0.364 5.441 4.170 1.512 0.000 0.286 146 I C -0.654 175.140 176.117 -0.538 0.000 1.009 146 I CA -0.681 60.424 61.300 -0.325 0.000 1.111 146 I CB 0.879 38.774 38.000 -0.175 0.000 1.262 146 I HN 0.255 nan 8.210 nan 0.000 0.443 147 F N 5.743 125.702 119.950 0.015 0.000 2.458 147 F HA 0.486 5.919 4.527 1.511 0.000 0.336 147 F C 0.274 176.044 175.800 -0.050 0.000 1.114 147 F CA -0.835 57.141 58.000 -0.040 0.000 0.987 147 F CB 1.225 40.203 39.000 -0.036 0.000 1.130 147 F HN 0.152 nan 8.300 nan 0.000 0.458 148 L N 4.581 125.791 121.223 -0.022 0.000 2.490 148 L HA 0.348 5.595 4.340 1.512 0.000 0.274 148 L C 0.058 176.982 176.870 0.089 0.000 1.201 148 L CA 0.046 54.785 54.840 -0.169 0.000 0.869 148 L CB 0.277 41.837 42.059 -0.832 0.000 1.123 148 L HN 0.740 nan 8.230 nan 0.000 0.484 149 R N 0.579 121.289 120.500 0.351 0.000 2.626 149 R HA 0.415 5.662 4.340 1.512 0.000 0.274 149 R C -1.584 174.971 176.300 0.424 0.000 1.031 149 R CA -1.067 55.236 56.100 0.338 0.000 0.898 149 R CB 1.378 31.802 30.300 0.205 0.000 1.222 149 R HN 0.330 nan 8.270 nan 0.000 0.455 150 D N 3.790 124.379 120.400 0.315 0.000 2.488 150 D HA 0.017 5.564 4.640 1.512 0.000 0.238 150 D C 0.982 177.340 176.300 0.096 0.000 1.138 150 D CA 0.124 54.220 54.000 0.160 0.000 0.873 150 D CB 0.687 41.596 40.800 0.181 0.000 1.183 150 D HN 0.473 nan 8.370 nan 0.000 0.458 151 I N -1.038 119.544 120.570 0.021 0.000 2.938 151 I HA 0.119 5.196 4.170 1.512 0.000 0.285 151 I C 0.490 176.657 176.117 0.083 0.000 1.182 151 I CA -0.478 60.855 61.300 0.056 0.000 1.388 151 I CB -0.014 38.005 38.000 0.032 0.000 1.390 151 I HN 0.202 nan 8.210 nan 0.000 0.600 152 E N 4.401 124.656 120.200 0.091 0.000 1.985 152 E HA 0.028 5.285 4.350 1.512 0.000 0.268 152 E C -0.471 176.174 176.600 0.075 0.000 1.219 152 E CA -0.149 56.302 56.400 0.085 0.000 0.942 152 E CB 0.078 29.834 29.700 0.093 0.000 1.045 152 E HN 0.422 nan 8.360 nan 0.000 0.413 153 Q N 2.097 121.939 119.800 0.069 0.000 2.361 153 Q HA 0.062 5.309 4.340 1.512 0.000 0.276 153 Q C -0.235 175.794 176.000 0.049 0.000 1.022 153 Q CA -0.137 55.704 55.803 0.063 0.000 0.898 153 Q CB 1.264 30.028 28.738 0.043 0.000 1.246 153 Q HN 0.483 nan 8.270 nan 0.000 0.410 154 V N 5.070 125.012 119.914 0.048 0.000 2.555 154 V HA 0.181 5.208 4.120 1.512 0.000 0.286 154 V C -1.341 174.766 176.094 0.022 0.000 1.044 154 V CA -1.112 61.210 62.300 0.036 0.000 1.026 154 V CB 0.526 32.372 31.823 0.039 0.000 0.981 154 V HN 0.778 nan 8.190 nan 0.000 0.480 155 P HA 0.000 nan 4.420 nan 0.000 0.216 155 P CA 0.000 63.107 63.100 0.011 0.000 0.800 155 P CB 0.000 31.707 31.700 0.012 0.000 0.726