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 3in7_1_C DATA FIRST_RESID 55 DATA SEQUENCE MKPHPWFFGK IPRAKAEEML SKQRHDGAFL IRESESAPGD FSLSVKFGND DATA SEQUENCE VQHFKVLRDG AGKYFLWVVK FNSLNELVDY HRSTSVSRNQ QIFLRDIEQV 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 0.000 176.234 176.300 -0.110 0.000 1.140 55 M CA 0.000 55.252 55.300 -0.079 0.000 0.988 55 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 56 K N 2.331 122.666 120.400 -0.109 0.000 6.865 56 K HA -0.046 4.242 4.320 -0.054 0.000 0.761 56 K C -2.616 173.857 176.600 -0.212 0.000 2.274 56 K CA 0.555 56.768 56.287 -0.124 0.000 1.700 56 K CB -1.033 31.418 32.500 -0.082 0.000 1.937 56 K HN 0.807 nan 8.250 nan 0.000 0.307 57 P HA 0.136 nan 4.420 nan 0.000 0.272 57 P C -0.198 176.918 177.300 -0.307 0.000 1.223 57 P CA -0.076 62.851 63.100 -0.290 0.000 0.784 57 P CB 0.381 31.956 31.700 -0.208 0.000 0.923 58 H N 3.218 122.070 119.070 -0.363 0.000 2.929 58 H HA 0.041 4.570 4.556 -0.046 0.000 0.317 58 H C -1.145 173.883 175.328 -0.500 0.000 1.031 58 H CA -1.187 54.522 56.048 -0.565 0.000 1.466 58 H CB 0.179 29.223 29.762 -1.197 0.000 1.482 58 H HN 0.355 nan 8.280 nan 0.000 0.561 59 P HA -0.043 nan 4.420 nan 0.000 0.249 59 P C 0.840 178.171 177.300 0.052 0.000 1.241 59 P CA 0.564 63.632 63.100 -0.053 0.000 0.781 59 P CB -0.007 31.722 31.700 0.048 0.000 1.088 60 W N -2.600 118.718 121.300 0.030 0.000 3.103 60 W HA 0.347 4.991 4.660 -0.027 0.000 0.325 60 W C -0.525 176.117 176.519 0.205 0.000 1.170 60 W CA -0.618 56.701 57.345 -0.043 0.000 1.712 60 W CB -0.640 28.558 29.460 -0.437 0.000 1.068 60 W HN -0.233 nan 8.180 nan 0.000 0.592 61 F N 1.825 121.792 119.950 0.028 0.000 2.391 61 F HA 0.351 4.855 4.527 -0.038 0.000 0.359 61 F C -0.062 175.767 175.800 0.048 0.000 1.122 61 F CA -0.984 57.079 58.000 0.104 0.000 1.120 61 F CB 0.583 39.493 39.000 -0.150 0.000 1.142 61 F HN -0.289 nan 8.300 nan 0.000 0.483 62 F N 3.524 123.233 119.950 -0.402 0.000 2.678 62 F HA 0.339 4.840 4.527 -0.043 0.000 0.305 62 F C 1.421 177.022 175.800 -0.332 0.000 1.090 62 F CA 0.429 58.274 58.000 -0.259 0.000 1.272 62 F CB -0.139 38.773 39.000 -0.147 0.000 1.060 62 F HN 0.739 nan 8.300 nan 0.000 0.576 63 G N 0.864 109.294 108.800 -0.617 0.000 2.566 63 G HA2 -0.374 3.554 3.960 -0.054 0.000 0.280 63 G HA3 -0.374 3.554 3.960 -0.054 0.000 0.280 63 G C 0.254 175.077 174.900 -0.128 0.000 1.225 63 G CA -0.229 44.684 45.100 -0.310 0.000 0.966 63 G HN 0.222 nan 8.290 nan 0.000 0.560 64 K N 1.394 121.780 120.400 -0.023 0.000 2.142 64 K HA 0.462 4.750 4.320 -0.054 0.000 0.250 64 K C 0.394 176.994 176.600 0.000 0.000 1.148 64 K CA -0.122 56.156 56.287 -0.015 0.000 1.040 64 K CB -0.805 31.694 32.500 -0.003 0.000 1.569 64 K HN 0.568 nan 8.250 nan 0.000 0.361 65 I N 0.282 120.853 120.570 0.001 0.000 2.530 65 I HA 0.572 4.709 4.170 -0.054 0.000 0.297 65 I C -2.630 173.479 176.117 -0.014 0.000 1.011 65 I CA -3.200 58.109 61.300 0.014 0.000 1.107 65 I CB 1.626 39.657 38.000 0.053 0.000 1.285 65 I HN 0.194 nan 8.210 nan 0.000 0.436 66 P HA 0.149 nan 4.420 nan 0.000 0.269 66 P C 0.324 177.596 177.300 -0.047 0.000 1.215 66 P CA -0.373 62.706 63.100 -0.034 0.000 0.780 66 P CB 0.686 32.370 31.700 -0.026 0.000 0.898 67 R N 2.507 122.958 120.500 -0.082 0.000 2.105 67 R HA -0.207 4.101 4.340 -0.054 0.000 0.239 67 R C 1.773 178.036 176.300 -0.062 0.000 1.135 67 R CA 2.040 58.060 56.100 -0.133 0.000 0.967 67 R CB -0.837 29.309 30.300 -0.256 0.000 0.861 67 R HN 0.548 nan 8.270 nan 0.000 0.442 68 A N 0.531 123.323 122.820 -0.047 0.000 1.969 68 A HA -0.131 4.157 4.320 -0.054 0.000 0.218 68 A C 1.991 179.573 177.584 -0.003 0.000 1.169 68 A CA 1.446 53.474 52.037 -0.014 0.000 0.635 68 A CB -0.235 18.754 19.000 -0.018 0.000 0.810 68 A HN 0.197 nan 8.150 nan 0.000 0.445 69 K N -0.081 120.311 120.400 -0.012 0.000 2.155 69 K HA 0.170 4.457 4.320 -0.054 0.000 0.203 69 K C 2.032 178.609 176.600 -0.037 0.000 1.052 69 K CA 1.157 57.436 56.287 -0.014 0.000 0.948 69 K CB -0.449 32.048 32.500 -0.006 0.000 0.728 69 K HN 0.380 nan 8.250 nan 0.000 0.448 70 A N 0.681 123.476 122.820 -0.041 0.000 1.930 70 A HA -0.154 4.133 4.320 -0.054 0.000 0.217 70 A C 1.870 179.440 177.584 -0.023 0.000 1.175 70 A CA 1.553 53.545 52.037 -0.075 0.000 0.627 70 A CB -0.360 18.633 19.000 -0.012 0.000 0.815 70 A HN 0.370 nan 8.150 nan 0.000 0.443 71 E N -0.608 119.618 120.200 0.043 0.000 2.106 71 E HA -0.188 4.130 4.350 -0.054 0.000 0.192 71 E C 2.033 178.637 176.600 0.007 0.000 0.984 71 E CA 1.087 57.515 56.400 0.046 0.000 0.806 71 E CB -0.113 29.639 29.700 0.087 0.000 0.750 71 E HN 0.789 nan 8.360 nan 0.000 0.458 72 E N 0.617 120.816 120.200 -0.001 0.000 2.051 72 E HA -0.201 4.117 4.350 -0.054 0.000 0.192 72 E C 2.101 178.693 176.600 -0.013 0.000 0.991 72 E CA 1.092 57.490 56.400 -0.004 0.000 0.799 72 E CB 0.062 29.761 29.700 -0.002 0.000 0.748 72 E HN 0.205 nan 8.360 nan 0.000 0.449 73 M N 0.172 119.752 119.600 -0.034 0.000 2.099 73 M HA -0.135 4.313 4.480 -0.054 0.000 0.262 73 M C 2.371 178.646 176.300 -0.041 0.000 1.067 73 M CA 1.178 56.452 55.300 -0.043 0.000 1.124 73 M CB -0.130 32.414 32.600 -0.093 0.000 1.353 73 M HN 0.179 nan 8.290 nan 0.000 0.410 74 L N -0.190 120.999 121.223 -0.058 0.000 2.201 74 L HA -0.144 4.164 4.340 -0.054 0.000 0.212 74 L C 2.657 179.526 176.870 -0.003 0.000 1.105 74 L CA 1.192 56.013 54.840 -0.030 0.000 0.775 74 L CB -0.732 41.306 42.059 -0.035 0.000 0.913 74 L HN 0.397 nan 8.230 nan 0.000 0.440 75 S N -0.627 115.069 115.700 -0.007 0.000 2.447 75 S HA -0.137 4.300 4.470 -0.054 0.000 0.233 75 S C 1.751 176.348 174.600 -0.005 0.000 1.006 75 S CA 0.624 58.821 58.200 -0.005 0.000 0.957 75 S CB -0.213 62.984 63.200 -0.005 0.000 0.773 75 S HN 0.402 nan 8.310 nan 0.000 0.507 76 K N 0.560 120.959 120.400 -0.002 0.000 2.426 76 K HA 0.193 4.480 4.320 -0.054 0.000 0.193 76 K C 0.382 176.985 176.600 0.006 0.000 1.028 76 K CA 0.121 56.408 56.287 0.001 0.000 1.047 76 K CB 0.133 32.636 32.500 0.006 0.000 0.821 76 K HN 0.372 nan 8.250 nan 0.000 0.513 77 Q N 0.706 120.515 119.800 0.015 0.000 2.293 77 Q HA 0.112 4.419 4.340 -0.054 0.000 0.251 77 Q C 0.872 176.872 176.000 0.001 0.000 0.930 77 Q CA 0.174 55.998 55.803 0.035 0.000 0.893 77 Q CB 1.140 29.918 28.738 0.068 0.000 1.215 77 Q HN 0.076 nan 8.270 nan 0.000 0.425 78 R N 1.204 121.681 120.500 -0.037 0.000 2.200 78 R HA 0.021 4.329 4.340 -0.054 0.000 0.208 78 R C 0.041 176.136 176.300 -0.342 0.000 1.033 78 R CA 0.676 56.651 56.100 -0.209 0.000 1.000 78 R CB 0.041 30.152 30.300 -0.314 0.000 0.906 78 R HN 0.564 nan 8.270 nan 0.000 0.462 79 H N 0.093 119.193 119.070 0.049 0.000 2.492 79 H HA 0.230 4.753 4.556 -0.054 0.000 0.345 79 H C -0.666 174.712 175.328 0.084 0.000 1.136 79 H CA -0.848 55.238 56.048 0.064 0.000 1.202 79 H CB 1.167 30.978 29.762 0.082 0.000 1.524 79 H HN -0.208 nan 8.280 nan 0.000 0.506 80 D N 1.145 121.666 120.400 0.202 0.000 2.390 80 D HA 0.283 4.891 4.640 -0.054 0.000 0.249 80 D C 1.309 177.765 176.300 0.261 0.000 1.144 80 D CA 1.405 55.528 54.000 0.206 0.000 0.880 80 D CB 1.130 42.042 40.800 0.187 0.000 1.182 80 D HN 0.918 nan 8.370 nan 0.000 0.451 81 G N 1.344 110.298 108.800 0.257 0.000 2.179 81 G HA2 -0.162 3.766 3.960 -0.054 0.000 0.220 81 G HA3 -0.162 3.766 3.960 -0.054 0.000 0.220 81 G C 0.478 175.535 174.900 0.262 0.000 0.990 81 G CA 0.064 45.289 45.100 0.208 0.000 0.646 81 G HN 0.822 nan 8.290 nan 0.000 0.517 82 A N 0.382 123.360 122.820 0.264 0.000 2.524 82 A HA 0.669 4.957 4.320 -0.054 0.000 0.250 82 A C 0.113 177.875 177.584 0.295 0.000 1.078 82 A CA 0.971 53.169 52.037 0.269 0.000 0.761 82 A CB -0.315 18.796 19.000 0.184 0.000 1.012 82 A HN 1.802 nan 8.150 nan 0.000 0.500 83 F N 1.090 121.068 119.950 0.046 0.000 2.824 83 F HA 0.844 5.339 4.527 -0.053 0.000 0.330 83 F C -1.157 174.670 175.800 0.045 0.000 1.175 83 F CA -1.456 56.551 58.000 0.011 0.000 0.974 83 F CB 1.326 40.304 39.000 -0.036 0.000 1.430 83 F HN 0.679 nan 8.300 nan 0.000 0.507 84 L N 0.209 121.345 121.223 -0.144 0.000 2.710 84 L HA 0.685 4.993 4.340 -0.054 0.000 0.260 84 L C -2.167 174.782 176.870 0.131 0.000 0.993 84 L CA -0.960 53.801 54.840 -0.130 0.000 0.877 84 L CB 1.822 43.664 42.059 -0.361 0.000 1.461 84 L HN 0.658 nan 8.230 nan 0.000 0.413 85 I N 2.025 122.745 120.570 0.249 0.000 2.406 85 I HA 0.632 4.770 4.170 -0.054 0.000 0.290 85 I C -0.281 175.892 176.117 0.094 0.000 0.999 85 I CA -0.279 61.173 61.300 0.254 0.000 1.124 85 I CB 1.756 40.012 38.000 0.426 0.000 1.289 85 I HN 0.921 nan 8.210 nan 0.000 0.441 86 R N 4.018 124.571 120.500 0.088 0.000 2.854 86 R HA 0.653 4.960 4.340 -0.054 0.000 0.271 86 R C -0.950 175.394 176.300 0.073 0.000 0.994 86 R CA -0.934 55.156 56.100 -0.016 0.000 0.945 86 R CB 1.894 32.187 30.300 -0.012 0.000 1.194 86 R HN 0.396 nan 8.270 nan 0.000 0.476 87 E N 1.316 121.499 120.200 -0.028 0.000 2.152 87 E HA 0.071 4.389 4.350 -0.054 0.000 0.285 87 E C -0.589 175.954 176.600 -0.094 0.000 1.043 87 E CA -0.386 55.949 56.400 -0.108 0.000 0.839 87 E CB 1.583 31.210 29.700 -0.122 0.000 1.069 87 E HN 0.461 nan 8.360 nan 0.000 0.399 88 S N 2.747 118.384 115.700 -0.105 0.000 2.563 88 S HA -0.076 4.361 4.470 -0.054 0.000 0.294 88 S C 0.904 175.456 174.600 -0.079 0.000 1.279 88 S CA 0.203 58.357 58.200 -0.078 0.000 1.069 88 S CB 0.370 63.527 63.200 -0.070 0.000 0.828 88 S HN 0.486 nan 8.310 nan 0.000 0.497 89 E N 2.401 122.562 120.200 -0.066 0.000 2.216 89 E HA -0.048 4.269 4.350 -0.054 0.000 0.192 89 E C 2.092 178.660 176.600 -0.054 0.000 0.973 89 E CA 0.885 57.251 56.400 -0.056 0.000 0.851 89 E CB -0.003 29.667 29.700 -0.050 0.000 0.804 89 E HN 0.845 nan 8.360 nan 0.000 0.477 90 S N 0.589 116.253 115.700 -0.059 0.000 2.436 90 S HA 0.080 4.518 4.470 -0.054 0.000 0.228 90 S C 1.149 175.721 174.600 -0.048 0.000 1.014 90 S CA 0.399 58.567 58.200 -0.054 0.000 0.950 90 S CB 0.330 63.493 63.200 -0.062 0.000 0.784 90 S HN 0.129 nan 8.310 nan 0.000 0.504 91 A N 2.299 125.087 122.820 -0.053 0.000 2.978 91 A HA 0.679 4.966 4.320 -0.054 0.000 0.341 91 A C -3.068 174.478 177.584 -0.063 0.000 1.105 91 A CA -1.690 50.317 52.037 -0.050 0.000 0.819 91 A CB 0.420 19.392 19.000 -0.046 0.000 1.080 91 A HN 0.247 nan 8.150 nan 0.000 0.476 92 P HA 0.292 nan 4.420 nan 0.000 0.264 92 P C 1.210 178.463 177.300 -0.078 0.000 1.193 92 P CA 2.071 65.130 63.100 -0.068 0.000 0.763 92 P CB 0.873 32.546 31.700 -0.046 0.000 0.810 93 G N 1.859 110.585 108.800 -0.124 0.000 2.232 93 G HA2 -0.158 3.770 3.960 -0.054 0.000 0.226 93 G HA3 -0.158 3.770 3.960 -0.054 0.000 0.226 93 G C -0.037 174.740 174.900 -0.204 0.000 0.996 93 G CA -0.310 44.713 45.100 -0.129 0.000 0.626 93 G HN 0.507 nan 8.290 nan 0.000 0.509 94 D N -0.239 120.035 120.400 -0.209 0.000 2.385 94 D HA 0.717 5.324 4.640 -0.054 0.000 0.254 94 D C -0.117 175.971 176.300 -0.353 0.000 1.053 94 D CA -0.170 53.731 54.000 -0.166 0.000 0.992 94 D CB 1.065 41.846 40.800 -0.033 0.000 1.145 94 D HN 0.063 nan 8.370 nan 0.000 0.523 95 F N -0.156 119.857 119.950 0.104 0.000 2.483 95 F HA 0.451 4.942 4.527 -0.060 0.000 0.329 95 F C 0.621 176.446 175.800 0.042 0.000 1.064 95 F CA -0.483 57.568 58.000 0.085 0.000 0.986 95 F CB 1.628 40.692 39.000 0.107 0.000 1.218 95 F HN -0.046 nan 8.300 nan 0.000 0.484 96 S N 1.784 117.621 115.700 0.228 0.000 2.536 96 S HA 0.601 5.039 4.470 -0.054 0.000 0.287 96 S C -1.644 173.056 174.600 0.166 0.000 1.101 96 S CA -0.559 57.727 58.200 0.145 0.000 0.950 96 S CB 1.967 65.214 63.200 0.078 0.000 1.056 96 S HN 0.494 nan 8.310 nan 0.000 0.481 97 L N 2.827 124.149 121.223 0.166 0.000 2.287 97 L HA 0.705 5.013 4.340 -0.054 0.000 0.287 97 L C -0.671 176.344 176.870 0.241 0.000 1.022 97 L CA 0.256 55.197 54.840 0.167 0.000 0.814 97 L CB 1.290 43.377 42.059 0.047 0.000 1.217 97 L HN 0.566 nan 8.230 nan 0.000 0.420 98 S N 3.992 119.812 115.700 0.199 0.000 2.473 98 S HA 0.860 5.297 4.470 -0.054 0.000 0.307 98 S C -0.954 173.717 174.600 0.119 0.000 1.094 98 S CA -0.592 57.686 58.200 0.131 0.000 1.070 98 S CB 1.699 64.976 63.200 0.127 0.000 1.019 98 S HN 0.469 nan 8.310 nan 0.000 0.480 99 V N 2.625 122.587 119.914 0.080 0.000 2.760 99 V HA 0.499 4.587 4.120 -0.054 0.000 0.309 99 V C -0.207 175.947 176.094 0.100 0.000 1.077 99 V CA -1.085 61.295 62.300 0.134 0.000 0.910 99 V CB 1.934 33.846 31.823 0.149 0.000 1.008 99 V HN 0.784 nan 8.190 nan 0.000 0.424 100 K N 2.928 123.406 120.400 0.131 0.000 2.249 100 K HA 0.557 4.844 4.320 -0.054 0.000 0.280 100 K C -1.764 174.982 176.600 0.243 0.000 1.033 100 K CA -0.249 56.114 56.287 0.127 0.000 0.946 100 K CB 0.801 33.360 32.500 0.098 0.000 1.005 100 K HN 0.686 nan 8.250 nan 0.000 0.469 101 F N 4.031 123.989 119.950 0.014 0.000 2.915 101 F HA 0.271 4.765 4.527 -0.055 0.000 0.350 101 F C 0.290 176.095 175.800 0.007 0.000 1.248 101 F CA 0.562 58.573 58.000 0.018 0.000 1.084 101 F CB 1.059 40.071 39.000 0.020 0.000 1.391 101 F HN 0.915 nan 8.300 nan 0.000 0.548 102 G N 4.882 113.393 108.800 -0.482 0.000 2.565 102 G HA2 -0.435 3.492 3.960 -0.054 0.000 0.295 102 G HA3 -0.435 3.492 3.960 -0.054 0.000 0.295 102 G C 0.452 175.260 174.900 -0.153 0.000 1.165 102 G CA 0.762 45.642 45.100 -0.365 0.000 0.977 102 G HN 0.735 nan 8.290 nan 0.000 0.546 103 N N 1.453 120.091 118.700 -0.103 0.000 2.230 103 N HA 0.254 4.961 4.740 -0.054 0.000 0.202 103 N C -0.199 175.298 175.510 -0.022 0.000 1.119 103 N CA 0.811 53.829 53.050 -0.052 0.000 0.851 103 N CB 0.158 38.618 38.487 -0.045 0.000 0.990 103 N HN 0.493 nan 8.380 nan 0.000 0.497 104 D N -1.140 119.257 120.400 -0.005 0.000 2.414 104 D HA 0.418 5.025 4.640 -0.054 0.000 0.241 104 D C -1.087 175.224 176.300 0.019 0.000 1.008 104 D CA -0.567 53.443 54.000 0.018 0.000 1.001 104 D CB 2.096 42.925 40.800 0.048 0.000 1.277 104 D HN -0.294 nan 8.370 nan 0.000 0.538 105 V N 2.432 122.328 119.914 -0.029 0.000 2.409 105 V HA 0.287 4.375 4.120 -0.054 0.000 0.290 105 V C -0.265 175.658 176.094 -0.287 0.000 1.017 105 V CA -0.696 61.537 62.300 -0.111 0.000 0.841 105 V CB 1.405 33.160 31.823 -0.113 0.000 1.003 105 V HN 0.446 nan 8.190 nan 0.000 0.426 106 Q N 3.868 123.528 119.800 -0.233 0.000 2.230 106 Q HA 0.513 4.820 4.340 -0.054 0.000 0.248 106 Q C -0.930 174.772 176.000 -0.498 0.000 0.915 106 Q CA -0.570 55.046 55.803 -0.312 0.000 0.900 106 Q CB 1.512 30.167 28.738 -0.139 0.000 1.229 106 Q HN 0.667 nan 8.270 nan 0.000 0.439 107 H N 1.685 120.626 119.070 -0.215 0.000 2.489 107 H HA 0.411 4.934 4.556 -0.055 0.000 0.343 107 H C -1.090 174.004 175.328 -0.391 0.000 1.086 107 H CA -0.335 55.619 56.048 -0.156 0.000 1.198 107 H CB 0.790 30.489 29.762 -0.105 0.000 1.490 107 H HN 0.453 nan 8.280 nan 0.000 0.504 108 F N 0.938 120.892 119.950 0.006 0.000 2.532 108 F HA 0.299 4.793 4.527 -0.054 0.000 0.321 108 F C 0.531 176.271 175.800 -0.100 0.000 1.089 108 F CA -0.884 57.050 58.000 -0.110 0.000 0.926 108 F CB 2.096 40.978 39.000 -0.197 0.000 1.168 108 F HN 0.223 nan 8.300 nan 0.000 0.459 109 K N 2.045 122.454 120.400 0.016 0.000 2.227 109 K HA 0.551 4.839 4.320 -0.054 0.000 0.280 109 K C -1.208 175.351 176.600 -0.069 0.000 1.041 109 K CA -0.440 55.828 56.287 -0.032 0.000 0.905 109 K CB 1.035 33.482 32.500 -0.089 0.000 1.068 109 K HN 0.496 nan 8.250 nan 0.000 0.470 110 V N 6.884 126.798 119.914 0.001 0.000 2.372 110 V HA 0.172 4.259 4.120 -0.054 0.000 0.261 110 V C 0.132 176.210 176.094 -0.027 0.000 1.055 110 V CA -0.525 61.778 62.300 0.006 0.000 0.930 110 V CB 0.291 32.195 31.823 0.135 0.000 1.031 110 V HN 0.670 nan 8.190 nan 0.000 0.479 111 L N 5.572 126.614 121.223 -0.302 0.000 2.357 111 L HA 0.634 4.941 4.340 -0.054 0.000 0.273 111 L C 0.347 177.001 176.870 -0.360 0.000 1.080 111 L CA -0.349 54.185 54.840 -0.509 0.000 0.803 111 L CB 1.003 42.400 42.059 -1.104 0.000 1.174 111 L HN 0.526 nan 8.230 nan 0.000 0.443 112 R N 1.193 121.634 120.500 -0.098 0.000 2.532 112 R HA 0.258 4.566 4.340 -0.054 0.000 0.297 112 R C -1.135 175.281 176.300 0.194 0.000 0.984 112 R CA -0.674 55.464 56.100 0.063 0.000 0.884 112 R CB 1.610 31.894 30.300 -0.025 0.000 1.182 112 R HN 0.776 nan 8.270 nan 0.000 0.442 113 D N 2.294 122.871 120.400 0.295 0.000 2.425 113 D HA 0.102 4.709 4.640 -0.054 0.000 0.274 113 D C 1.100 177.440 176.300 0.066 0.000 1.242 113 D CA -0.301 53.819 54.000 0.199 0.000 1.060 113 D CB 0.038 40.898 40.800 0.100 0.000 1.112 113 D HN 0.529 nan 8.370 nan 0.000 0.561 114 G N -1.688 107.133 108.800 0.034 0.000 2.572 114 G HA2 0.129 4.057 3.960 -0.054 0.000 0.216 114 G HA3 0.129 4.057 3.960 -0.054 0.000 0.216 114 G C 1.186 176.083 174.900 -0.005 0.000 1.133 114 G CA 0.563 45.670 45.100 0.012 0.000 0.791 114 G HN 0.608 nan 8.290 nan 0.000 0.538 115 A N -0.505 122.306 122.820 -0.016 0.000 2.238 115 A HA 0.496 4.783 4.320 -0.054 0.000 0.210 115 A C 1.962 179.525 177.584 -0.035 0.000 1.179 115 A CA 1.198 53.220 52.037 -0.025 0.000 0.827 115 A CB -0.231 18.747 19.000 -0.036 0.000 0.856 115 A HN 1.425 nan 8.150 nan 0.000 0.488 116 G N -0.391 108.379 108.800 -0.051 0.000 2.157 116 G HA2 -0.241 3.686 3.960 -0.054 0.000 0.248 116 G HA3 -0.241 3.686 3.960 -0.054 0.000 0.248 116 G C 0.100 174.865 174.900 -0.225 0.000 0.979 116 G CA 0.377 45.407 45.100 -0.115 0.000 0.650 116 G HN 0.553 nan 8.290 nan 0.000 0.529 117 K N 0.028 120.358 120.400 -0.118 0.000 2.205 117 K HA 0.496 4.783 4.320 -0.054 0.000 0.279 117 K C -0.250 176.369 176.600 0.032 0.000 1.027 117 K CA -0.482 55.770 56.287 -0.058 0.000 0.932 117 K CB 0.829 33.330 32.500 0.002 0.000 1.032 117 K HN 0.261 nan 8.250 nan 0.000 0.466 118 Y N 2.430 122.905 120.300 0.291 0.000 2.301 118 Y HA 0.338 4.855 4.550 -0.054 0.000 0.325 118 Y C 0.217 176.436 175.900 0.531 0.000 1.203 118 Y CA -0.370 57.928 58.100 0.329 0.000 1.255 118 Y CB 0.596 39.185 38.460 0.215 0.000 1.232 118 Y HN 0.510 nan 8.280 nan 0.000 0.501 119 F N -1.023 119.131 119.950 0.340 0.000 2.741 119 F HA 0.552 5.046 4.527 -0.055 0.000 0.311 119 F C -1.349 174.529 175.800 0.129 0.000 1.149 119 F CA -1.140 57.024 58.000 0.274 0.000 0.930 119 F CB 0.897 39.968 39.000 0.118 0.000 1.312 119 F HN 0.282 nan 8.300 nan 0.000 0.450 120 L N -0.591 120.742 121.223 0.185 0.000 2.515 120 L HA 0.311 4.619 4.340 -0.054 0.000 0.202 120 L C 0.702 177.359 176.870 -0.355 0.000 1.056 120 L CA 0.366 55.044 54.840 -0.270 0.000 0.847 120 L CB 0.251 42.046 42.059 -0.439 0.000 1.131 120 L HN 0.797 nan 8.230 nan 0.000 0.484 121 W N -1.009 120.511 121.300 0.366 0.000 4.252 121 W HA 0.195 4.823 4.660 -0.053 0.000 0.192 121 W C 1.808 178.516 176.519 0.315 0.000 2.591 121 W CA 0.522 58.052 57.345 0.309 0.000 2.174 121 W CB -0.125 29.462 29.460 0.211 0.000 1.743 121 W HN -0.266 nan 8.180 nan 0.000 0.516 122 V N -2.566 117.609 119.914 0.435 0.000 3.137 122 V HA 0.274 4.361 4.120 -0.054 0.000 0.236 122 V C 0.486 176.539 176.094 -0.068 0.000 1.260 122 V CA -0.245 62.128 62.300 0.121 0.000 1.244 122 V CB -0.806 31.070 31.823 0.089 0.000 1.016 122 V HN -0.105 nan 8.190 nan 0.000 0.477 123 V N 2.953 122.841 119.914 -0.043 0.000 2.529 123 V HA 0.203 4.291 4.120 -0.054 0.000 0.292 123 V C 0.226 175.946 176.094 -0.623 0.000 1.028 123 V CA 0.291 62.380 62.300 -0.350 0.000 1.074 123 V CB -0.130 31.439 31.823 -0.425 0.000 0.958 123 V HN 0.477 nan 8.190 nan 0.000 0.481 124 K N 4.506 124.481 120.400 -0.708 0.000 2.138 124 K HA 0.710 4.997 4.320 -0.054 0.000 0.263 124 K C -1.134 174.976 176.600 -0.817 0.000 0.965 124 K CA -0.273 55.656 56.287 -0.597 0.000 0.868 124 K CB 1.500 33.795 32.500 -0.342 0.000 1.083 124 K HN 0.492 nan 8.250 nan 0.000 0.443 125 F N 0.575 120.563 119.950 0.062 0.000 2.563 125 F HA 0.317 4.812 4.527 -0.053 0.000 0.316 125 F C 1.135 177.016 175.800 0.136 0.000 1.076 125 F CA -1.044 56.997 58.000 0.068 0.000 0.921 125 F CB 1.328 40.375 39.000 0.078 0.000 1.209 125 F HN 0.439 nan 8.300 nan 0.000 0.462 126 N N 0.230 119.106 118.700 0.293 0.000 2.457 126 N HA -0.035 4.673 4.740 -0.054 0.000 0.180 126 N C 0.081 175.783 175.510 0.320 0.000 1.050 126 N CA 0.606 53.791 53.050 0.224 0.000 0.906 126 N CB 0.207 38.779 38.487 0.142 0.000 0.968 126 N HN 0.624 nan 8.380 nan 0.000 0.445 127 S N -1.452 114.464 115.700 0.361 0.000 2.607 127 S HA 0.438 4.876 4.470 -0.054 0.000 0.273 127 S C 0.708 175.345 174.600 0.062 0.000 1.148 127 S CA -0.807 57.560 58.200 0.280 0.000 0.833 127 S CB 1.084 64.379 63.200 0.159 0.000 1.130 127 S HN -0.063 nan 8.310 nan 0.000 0.470 128 L N 1.277 122.346 121.223 -0.257 0.000 2.156 128 L HA 0.030 4.337 4.340 -0.054 0.000 0.208 128 L C 2.604 179.335 176.870 -0.230 0.000 1.095 128 L CA 1.216 55.798 54.840 -0.430 0.000 0.770 128 L CB -0.633 41.111 42.059 -0.525 0.000 0.914 128 L HN 0.863 nan 8.230 nan 0.000 0.439 129 N N 0.038 118.744 118.700 0.010 0.000 2.120 129 N HA -0.214 4.493 4.740 -0.054 0.000 0.188 129 N C 1.726 177.198 175.510 -0.063 0.000 1.024 129 N CA 1.051 54.160 53.050 0.099 0.000 0.852 129 N CB 0.171 38.789 38.487 0.219 0.000 1.003 129 N HN 0.345 nan 8.380 nan 0.000 0.424 130 E N 0.454 120.624 120.200 -0.049 0.000 2.150 130 E HA -0.148 4.169 4.350 -0.054 0.000 0.193 130 E C 2.005 178.354 176.600 -0.419 0.000 0.985 130 E CA 0.416 56.776 56.400 -0.068 0.000 0.814 130 E CB 0.055 29.827 29.700 0.120 0.000 0.752 130 E HN 0.389 nan 8.360 nan 0.000 0.466 131 L N 0.355 121.185 121.223 -0.655 0.000 2.027 131 L HA -0.154 4.153 4.340 -0.054 0.000 0.206 131 L C 2.255 178.775 176.870 -0.584 0.000 1.074 131 L CA 0.908 55.088 54.840 -1.100 0.000 0.745 131 L CB -0.081 41.577 42.059 -0.668 0.000 0.898 131 L HN -0.020 nan 8.230 nan 0.000 0.433 132 V N 0.324 119.912 119.914 -0.545 0.000 2.255 132 V HA -0.316 3.771 4.120 -0.054 0.000 0.247 132 V C 2.200 178.057 176.094 -0.396 0.000 1.051 132 V CA 2.195 64.129 62.300 -0.609 0.000 1.018 132 V CB -0.680 30.535 31.823 -1.012 0.000 0.641 132 V HN 0.521 nan 8.190 nan 0.000 0.445 133 D N -1.299 118.946 120.400 -0.258 0.000 2.144 133 D HA -0.197 4.411 4.640 -0.054 0.000 0.199 133 D C 1.908 178.163 176.300 -0.076 0.000 0.984 133 D CA 1.544 55.474 54.000 -0.116 0.000 0.834 133 D CB -0.296 40.488 40.800 -0.027 0.000 0.955 133 D HN 0.619 nan 8.370 nan 0.000 0.465 134 Y N 1.043 121.199 120.300 -0.240 0.000 2.242 134 Y HA -0.181 4.336 4.550 -0.055 0.000 0.291 134 Y C 1.967 177.700 175.900 -0.279 0.000 1.137 134 Y CA 1.524 59.493 58.100 -0.219 0.000 1.181 134 Y CB -0.183 38.146 38.460 -0.219 0.000 0.989 134 Y HN 0.105 nan 8.280 nan 0.000 0.527 135 H N 0.473 119.468 119.070 -0.126 0.000 2.556 135 H HA 0.121 4.644 4.556 -0.055 0.000 0.273 135 H C 1.556 176.755 175.328 -0.215 0.000 1.030 135 H CA 0.557 56.480 56.048 -0.209 0.000 1.156 135 H CB 0.177 29.772 29.762 -0.278 0.000 1.326 135 H HN 0.499 nan 8.280 nan 0.000 0.609 136 R N -0.218 120.216 120.500 -0.111 0.000 2.189 136 R HA -0.009 4.298 4.340 -0.054 0.000 0.203 136 R C 1.965 178.254 176.300 -0.018 0.000 1.012 136 R CA 1.076 57.137 56.100 -0.065 0.000 1.015 136 R CB 0.399 30.650 30.300 -0.082 0.000 0.938 136 R HN 0.173 nan 8.270 nan 0.000 0.472 137 S N -1.277 114.367 115.700 -0.094 0.000 2.512 137 S HA 0.137 4.574 4.470 -0.054 0.000 0.216 137 S C 0.472 175.045 174.600 -0.045 0.000 1.006 137 S CA -0.323 57.779 58.200 -0.163 0.000 0.915 137 S CB 0.805 63.882 63.200 -0.205 0.000 0.824 137 S HN -0.094 nan 8.310 nan 0.000 0.497 138 T N 1.968 116.488 114.554 -0.055 0.000 2.848 138 T HA 0.528 4.845 4.350 -0.054 0.000 0.285 138 T C -0.544 174.168 174.700 0.020 0.000 0.995 138 T CA -0.468 61.583 62.100 -0.082 0.000 0.970 138 T CB 1.782 70.262 68.868 -0.647 0.000 0.976 138 T HN 0.199 nan 8.240 nan 0.000 0.441 139 S N 1.378 117.014 115.700 -0.108 0.000 2.558 139 S HA 0.069 4.507 4.470 -0.054 0.000 0.288 139 S C 1.665 176.270 174.600 0.009 0.000 1.318 139 S CA -0.411 57.596 58.200 -0.322 0.000 1.056 139 S CB 0.159 63.074 63.200 -0.476 0.000 0.853 139 S HN 0.620 nan 8.310 nan 0.000 0.505 140 V N 2.642 122.455 119.914 -0.168 0.000 2.951 140 V HA 0.223 4.310 4.120 -0.054 0.000 0.255 140 V C 1.032 177.132 176.094 0.010 0.000 1.088 140 V CA 0.717 62.812 62.300 -0.341 0.000 1.109 140 V CB -0.605 30.650 31.823 -0.947 0.000 0.724 140 V HN 0.656 nan 8.190 nan 0.000 0.471 141 S N -0.050 115.648 115.700 -0.003 0.000 2.489 141 S HA 0.473 4.911 4.470 -0.054 0.000 0.291 141 S C 0.757 175.300 174.600 -0.094 0.000 1.151 141 S CA -0.659 57.631 58.200 0.151 0.000 1.082 141 S CB 1.486 64.673 63.200 -0.022 0.000 1.019 141 S HN 0.442 nan 8.310 nan 0.000 0.492 142 R N 2.798 123.166 120.500 -0.219 0.000 2.297 142 R HA 0.139 4.446 4.340 -0.054 0.000 0.197 142 R C 0.786 176.949 176.300 -0.228 0.000 0.943 142 R CA 0.510 56.351 56.100 -0.432 0.000 1.038 142 R CB -0.015 29.788 30.300 -0.828 0.000 0.957 142 R HN 0.629 nan 8.270 nan 0.000 0.484 143 N N -0.328 118.290 118.700 -0.137 0.000 2.413 143 N HA -0.011 4.696 4.740 -0.054 0.000 0.193 143 N C -0.003 175.442 175.510 -0.107 0.000 1.043 143 N CA 0.669 53.662 53.050 -0.096 0.000 0.910 143 N CB 0.376 38.831 38.487 -0.052 0.000 1.111 143 N HN -0.039 nan 8.380 nan 0.000 0.452 144 Q N -0.259 119.440 119.800 -0.169 0.000 2.385 144 Q HA 0.415 4.722 4.340 -0.054 0.000 0.262 144 Q C -1.001 174.823 176.000 -0.294 0.000 1.050 144 Q CA -0.674 55.004 55.803 -0.208 0.000 0.903 144 Q CB 1.210 29.753 28.738 -0.325 0.000 1.325 144 Q HN 0.002 nan 8.270 nan 0.000 0.485 145 Q N 1.295 120.938 119.800 -0.262 0.000 2.503 145 Q HA 0.376 4.684 4.340 -0.054 0.000 0.227 145 Q C -0.971 174.685 176.000 -0.573 0.000 1.109 145 Q CA 0.127 55.682 55.803 -0.413 0.000 0.922 145 Q CB 0.105 28.755 28.738 -0.147 0.000 1.249 145 Q HN 0.502 nan 8.270 nan 0.000 0.530 146 I N 2.363 122.491 120.570 -0.736 0.000 2.355 146 I HA 0.385 4.522 4.170 -0.054 0.000 0.288 146 I C -0.459 175.272 176.117 -0.643 0.000 0.999 146 I CA -0.688 60.289 61.300 -0.538 0.000 1.163 146 I CB 0.647 38.380 38.000 -0.445 0.000 1.316 146 I HN 0.201 nan 8.210 nan 0.000 0.454 147 F N 5.747 125.668 119.950 -0.048 0.000 2.436 147 F HA 0.470 4.964 4.527 -0.055 0.000 0.340 147 F C 0.273 176.003 175.800 -0.116 0.000 1.113 147 F CA -0.842 57.104 58.000 -0.090 0.000 1.022 147 F CB 1.237 40.199 39.000 -0.064 0.000 1.128 147 F HN 0.187 nan 8.300 nan 0.000 0.466 148 L N 5.077 126.238 121.223 -0.103 0.000 2.462 148 L HA 0.385 4.693 4.340 -0.054 0.000 0.272 148 L C 0.027 176.851 176.870 -0.077 0.000 1.166 148 L CA -0.085 54.549 54.840 -0.342 0.000 0.880 148 L CB 0.329 41.764 42.059 -1.040 0.000 1.142 148 L HN 0.728 nan 8.230 nan 0.000 0.473 149 R N 1.049 121.665 120.500 0.193 0.000 2.673 149 R HA 0.452 4.759 4.340 -0.054 0.000 0.281 149 R C -1.412 175.157 176.300 0.449 0.000 0.991 149 R CA -1.069 55.195 56.100 0.274 0.000 0.896 149 R CB 1.599 31.983 30.300 0.139 0.000 1.201 149 R HN 0.333 nan 8.270 nan 0.000 0.457 150 D N 3.248 123.861 120.400 0.356 0.000 2.472 150 D HA 0.069 4.676 4.640 -0.054 0.000 0.237 150 D C 0.878 177.266 176.300 0.148 0.000 1.141 150 D CA 0.138 54.280 54.000 0.236 0.000 0.875 150 D CB 0.671 41.603 40.800 0.219 0.000 1.192 150 D HN 0.508 nan 8.370 nan 0.000 0.450 151 I N -1.496 119.128 120.570 0.090 0.000 3.112 151 I HA 0.128 4.265 4.170 -0.054 0.000 0.284 151 I C 0.315 176.502 176.117 0.116 0.000 1.227 151 I CA -0.105 61.259 61.300 0.106 0.000 1.369 151 I CB 0.401 38.464 38.000 0.106 0.000 1.376 151 I HN 0.131 nan 8.210 nan 0.000 0.608 152 E N 2.813 123.086 120.200 0.121 0.000 2.183 152 E HA 0.502 4.820 4.350 -0.054 0.000 0.271 152 E C -1.087 175.569 176.600 0.094 0.000 0.919 152 E CA -0.694 55.771 56.400 0.108 0.000 0.781 152 E CB 1.937 31.715 29.700 0.130 0.000 1.140 152 E HN 0.601 nan 8.360 nan 0.000 0.402 153 Q N 0.469 120.314 119.800 0.075 0.000 2.892 153 Q HA 0.787 5.094 4.340 -0.054 0.000 0.307 153 Q C -1.353 174.675 176.000 0.047 0.000 1.039 153 Q CA -0.859 54.981 55.803 0.062 0.000 0.792 153 Q CB 2.669 31.439 28.738 0.053 0.000 1.504 153 Q HN 0.297 nan 8.270 nan 0.000 0.487 154 V N 0.000 119.936 119.914 0.037 0.000 2.409 154 V HA 0.000 4.088 4.120 -0.054 0.000 0.244 154 V CA 0.000 62.317 62.300 0.028 0.000 1.235 154 V CB 0.000 31.840 31.823 0.029 0.000 1.184 154 V HN 0.000 nan 8.190 nan 0.000 0.556