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 2qqd_1_E DATA FIRST_RESID 54 DATA SEQUENCE IMPPEAEIVP LPKLPMGALV PTAYGYIISD VPGETISAAI SVAIPKDKSL DATA SEQUENCE CGLIMEYEGK CSKKEAEKTV REMAKIGFEM RGWELDRIES IAVEHTVEKL DATA SEQUENCE GCAFAAAALW YK 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 54 I HA 0.000 nan 4.170 nan 0.000 0.288 54 I C 0.000 176.162 176.117 0.076 0.000 1.063 54 I CA 0.000 61.346 61.300 0.077 0.000 1.566 54 I CB 0.000 38.044 38.000 0.073 0.000 1.214 55 M N 7.036 126.692 119.600 0.093 0.000 2.364 55 M HA 0.603 5.092 4.480 0.014 0.000 0.334 55 M C -2.613 173.728 176.300 0.069 0.000 1.107 55 M CA -1.429 53.915 55.300 0.074 0.000 0.988 55 M CB 2.505 35.153 32.600 0.081 0.000 1.673 55 M HN 0.133 nan 8.290 nan 0.000 0.441 56 P HA 0.204 nan 4.420 nan 0.000 0.267 56 P C -2.618 174.697 177.300 0.025 0.000 1.200 56 P CA -0.508 62.610 63.100 0.030 0.000 0.772 56 P CB -0.316 31.392 31.700 0.013 0.000 0.855 57 P HA -0.047 nan 4.420 nan 0.000 0.266 57 P C 0.259 177.557 177.300 -0.004 0.000 1.195 57 P CA 0.811 63.907 63.100 -0.007 0.000 0.768 57 P CB 0.102 31.780 31.700 -0.037 0.000 0.838 58 E N -1.422 118.777 120.200 -0.001 0.000 3.975 58 E HA -0.248 4.110 4.350 0.014 0.000 0.342 58 E C 0.363 176.966 176.600 0.006 0.000 0.677 58 E CA 1.275 57.675 56.400 -0.000 0.000 1.238 58 E CB -2.157 27.540 29.700 -0.006 0.000 1.665 58 E HN 0.665 nan 8.360 nan 0.000 0.429 59 A N 1.585 124.410 122.820 0.009 0.000 2.565 59 A HA 0.093 4.422 4.320 0.014 0.000 0.237 59 A C 0.479 178.071 177.584 0.013 0.000 1.053 59 A CA 0.846 52.887 52.037 0.006 0.000 0.755 59 A CB 0.115 19.121 19.000 0.009 0.000 0.980 59 A HN 0.227 nan 8.150 nan 0.000 0.506 60 E N 2.204 122.411 120.200 0.012 0.000 2.216 60 E HA 0.385 4.743 4.350 0.014 0.000 0.279 60 E C -0.667 175.947 176.600 0.023 0.000 0.997 60 E CA -0.740 55.670 56.400 0.017 0.000 0.817 60 E CB 0.601 30.311 29.700 0.018 0.000 1.096 60 E HN 0.549 nan 8.360 nan 0.000 0.393 61 I N 5.712 126.295 120.570 0.023 0.000 2.452 61 I HA 0.090 4.268 4.170 0.014 0.000 0.287 61 I C 0.316 176.449 176.117 0.027 0.000 1.079 61 I CA 0.010 61.324 61.300 0.024 0.000 1.387 61 I CB 0.224 38.235 38.000 0.018 0.000 1.404 61 I HN 0.335 nan 8.210 nan 0.000 0.522 62 V N 5.559 125.494 119.914 0.035 0.000 3.078 62 V HA 0.693 4.822 4.120 0.014 0.000 0.311 62 V C -2.655 173.461 176.094 0.038 0.000 1.138 62 V CA -2.000 60.323 62.300 0.039 0.000 1.007 62 V CB 1.326 33.181 31.823 0.053 0.000 1.045 62 V HN 0.527 nan 8.190 nan 0.000 0.432 63 P HA 0.330 nan 4.420 nan 0.000 0.269 63 P C -0.522 176.797 177.300 0.032 0.000 1.209 63 P CA -0.315 62.802 63.100 0.028 0.000 0.776 63 P CB 0.286 32.001 31.700 0.025 0.000 0.876 64 L N 5.327 126.562 121.223 0.019 0.000 2.660 64 L HA 0.104 4.453 4.340 0.014 0.000 0.272 64 L C -1.954 174.919 176.870 0.004 0.000 1.194 64 L CA -0.731 54.111 54.840 0.004 0.000 0.945 64 L CB -0.946 41.105 42.059 -0.014 0.000 1.212 64 L HN 0.354 nan 8.230 nan 0.000 0.490 65 P HA 0.173 nan 4.420 nan 0.000 0.277 65 P C -1.274 176.015 177.300 -0.019 0.000 1.276 65 P CA -0.486 62.638 63.100 0.041 0.000 0.788 65 P CB 0.340 32.132 31.700 0.152 0.000 1.114 66 K N 0.777 121.186 120.400 0.014 0.000 2.262 66 K HA 0.255 4.583 4.320 0.014 0.000 0.288 66 K C -0.298 176.281 176.600 -0.037 0.000 1.090 66 K CA -0.119 56.162 56.287 -0.011 0.000 0.918 66 K CB -0.419 32.093 32.500 0.020 0.000 1.139 66 K HN 0.321 nan 8.250 nan 0.000 0.462 67 L N 5.122 126.259 121.223 -0.143 0.000 2.331 67 L HA 0.246 4.595 4.340 0.014 0.000 0.278 67 L C -1.798 174.999 176.870 -0.121 0.000 1.106 67 L CA -2.185 52.499 54.840 -0.259 0.000 0.824 67 L CB 0.122 41.922 42.059 -0.433 0.000 1.142 67 L HN 0.327 nan 8.230 nan 0.000 0.443 68 P HA 0.084 nan 4.420 nan 0.000 0.269 68 P C -0.232 177.051 177.300 -0.028 0.000 1.209 68 P CA -0.266 62.844 63.100 0.016 0.000 0.776 68 P CB 0.407 32.169 31.700 0.104 0.000 0.876 69 M N 1.784 121.375 119.600 -0.016 0.000 2.260 69 M HA 0.074 4.563 4.480 0.014 0.000 0.348 69 M C 1.528 177.818 176.300 -0.017 0.000 1.342 69 M CA 1.088 56.372 55.300 -0.026 0.000 1.040 69 M CB -0.764 31.826 32.600 -0.017 0.000 1.810 69 M HN 0.860 nan 8.290 nan 0.000 0.453 70 G N 2.636 111.417 108.800 -0.031 0.000 2.166 70 G HA2 -0.212 3.757 3.960 0.014 0.000 0.260 70 G HA3 -0.212 3.757 3.960 0.014 0.000 0.260 70 G C 0.393 175.295 174.900 0.004 0.000 0.986 70 G CA 0.386 45.476 45.100 -0.017 0.000 0.683 70 G HN 1.117 nan 8.290 nan 0.000 0.527 71 A N -0.613 122.205 122.820 -0.004 0.000 2.448 71 A HA 0.633 4.962 4.320 0.014 0.000 0.239 71 A C 0.627 178.246 177.584 0.058 0.000 1.080 71 A CA 0.153 52.224 52.037 0.055 0.000 0.779 71 A CB 0.362 19.374 19.000 0.020 0.000 1.026 71 A HN 0.906 nan 8.150 nan 0.000 0.499 72 L N 2.046 123.362 121.223 0.154 0.000 2.255 72 L HA 0.370 4.719 4.340 0.014 0.000 0.289 72 L C -0.838 176.182 176.870 0.249 0.000 1.046 72 L CA -0.426 54.506 54.840 0.154 0.000 0.816 72 L CB 1.225 43.374 42.059 0.150 0.000 1.197 72 L HN 0.409 nan 8.230 nan 0.000 0.427 73 V N 4.934 124.943 119.914 0.158 0.000 2.378 73 V HA 0.330 4.459 4.120 0.014 0.000 0.288 73 V C -2.102 174.107 176.094 0.191 0.000 1.016 73 V CA -1.792 60.621 62.300 0.189 0.000 0.840 73 V CB 1.364 33.175 31.823 -0.021 0.000 0.994 73 V HN 0.589 nan 8.190 nan 0.000 0.431 74 P HA 0.341 nan 4.420 nan 0.000 0.267 74 P C -0.437 176.958 177.300 0.158 0.000 1.209 74 P CA 0.323 63.527 63.100 0.172 0.000 0.763 74 P CB 0.405 32.199 31.700 0.156 0.000 0.816 75 T N 1.738 116.397 114.554 0.174 0.000 2.971 75 T HA 0.636 4.995 4.350 0.014 0.000 0.304 75 T C -0.786 174.034 174.700 0.200 0.000 1.038 75 T CA -0.553 61.673 62.100 0.210 0.000 1.007 75 T CB 1.794 70.843 68.868 0.300 0.000 1.055 75 T HN 0.279 nan 8.240 nan 0.000 0.451 76 A N 3.067 125.968 122.820 0.135 0.000 2.290 76 A HA 0.872 5.200 4.320 0.014 0.000 0.310 76 A C -0.979 176.674 177.584 0.115 0.000 1.202 76 A CA -0.577 51.485 52.037 0.041 0.000 0.837 76 A CB 0.106 19.122 19.000 0.027 0.000 1.139 76 A HN 0.935 nan 8.150 nan 0.000 0.509 77 Y N -0.530 119.787 120.300 0.028 0.000 2.656 77 Y HA 0.777 5.314 4.550 -0.023 0.000 0.334 77 Y C -0.184 175.733 175.900 0.029 0.000 1.179 77 Y CA -1.009 57.066 58.100 -0.043 0.000 1.050 77 Y CB 0.752 39.197 38.460 -0.025 0.000 1.308 77 Y HN 0.938 nan 8.280 nan 0.000 0.456 78 G N 0.712 109.650 108.800 0.229 0.000 2.638 78 G HA2 0.618 4.586 3.960 0.014 0.000 0.302 78 G HA3 0.618 4.586 3.960 0.014 0.000 0.302 78 G C -2.241 172.843 174.900 0.306 0.000 1.365 78 G CA -0.933 44.286 45.100 0.198 0.000 0.987 78 G HN 1.228 nan 8.290 nan 0.000 0.495 79 Y N -0.104 120.298 120.300 0.170 0.000 2.638 79 Y HA 0.822 5.396 4.550 0.039 0.000 0.335 79 Y C -1.570 174.376 175.900 0.075 0.000 1.155 79 Y CA -1.683 56.524 58.100 0.179 0.000 1.046 79 Y CB 1.915 40.583 38.460 0.347 0.000 1.303 79 Y HN 0.695 nan 8.280 nan 0.000 0.460 80 I N 3.019 123.575 120.570 -0.023 0.000 2.692 80 I HA 0.598 4.777 4.170 0.014 0.000 0.293 80 I C -1.994 174.152 176.117 0.048 0.000 1.200 80 I CA -0.942 60.278 61.300 -0.133 0.000 1.036 80 I CB 1.734 39.656 38.000 -0.130 0.000 1.258 80 I HN 0.747 nan 8.210 nan 0.000 0.421 81 I N 5.981 126.578 120.570 0.045 0.000 2.474 81 I HA 0.481 4.659 4.170 0.014 0.000 0.294 81 I C -0.447 175.690 176.117 0.032 0.000 1.005 81 I CA -0.520 60.823 61.300 0.072 0.000 1.113 81 I CB 2.023 40.096 38.000 0.121 0.000 1.289 81 I HN 0.509 nan 8.210 nan 0.000 0.436 82 S N 3.117 118.837 115.700 0.034 0.000 2.547 82 S HA 0.399 4.878 4.470 0.014 0.000 0.281 82 S C -0.778 173.845 174.600 0.038 0.000 1.118 82 S CA -0.707 57.513 58.200 0.032 0.000 0.947 82 S CB 1.329 64.552 63.200 0.038 0.000 1.053 82 S HN 0.719 nan 8.310 nan 0.000 0.482 83 D N 2.526 122.944 120.400 0.030 0.000 2.559 83 D HA 0.219 4.868 4.640 0.014 0.000 0.234 83 D C -0.367 175.949 176.300 0.026 0.000 1.226 83 D CA -0.195 53.822 54.000 0.028 0.000 0.830 83 D CB 0.221 41.034 40.800 0.021 0.000 1.028 83 D HN 0.212 nan 8.370 nan 0.000 0.492 84 V N 1.470 121.401 119.914 0.029 0.000 2.328 84 V HA 0.351 4.480 4.120 0.014 0.000 0.278 84 V C -2.168 173.942 176.094 0.026 0.000 1.021 84 V CA -1.830 60.483 62.300 0.023 0.000 0.838 84 V CB 1.374 33.208 31.823 0.018 0.000 0.999 84 V HN -0.007 nan 8.190 nan 0.000 0.447 85 P HA 0.105 nan 4.420 nan 0.000 0.264 85 P C 1.182 178.489 177.300 0.011 0.000 1.179 85 P CA 1.587 64.697 63.100 0.018 0.000 0.763 85 P CB 0.552 32.259 31.700 0.012 0.000 0.806 86 G N 1.407 110.210 108.800 0.005 0.000 2.353 86 G HA2 -0.351 3.617 3.960 0.014 0.000 0.258 86 G HA3 -0.351 3.617 3.960 0.014 0.000 0.258 86 G C 0.376 175.276 174.900 -0.001 0.000 1.013 86 G CA 0.477 45.574 45.100 -0.005 0.000 0.622 86 G HN 0.680 nan 8.290 nan 0.000 0.535 87 E N 1.243 121.450 120.200 0.012 0.000 2.413 87 E HA 0.410 4.769 4.350 0.014 0.000 0.263 87 E C -0.031 176.583 176.600 0.024 0.000 1.015 87 E CA 0.479 56.890 56.400 0.018 0.000 0.916 87 E CB 0.278 29.992 29.700 0.025 0.000 0.947 87 E HN 0.178 nan 8.360 nan 0.000 0.440 88 T N 5.277 119.844 114.554 0.021 0.000 2.829 88 T HA 0.502 4.861 4.350 0.014 0.000 0.282 88 T C -0.192 174.534 174.700 0.043 0.000 0.990 88 T CA -0.571 61.546 62.100 0.027 0.000 1.028 88 T CB 0.346 69.224 68.868 0.016 0.000 0.951 88 T HN 0.467 nan 8.240 nan 0.000 0.460 89 I N -0.862 119.749 120.570 0.067 0.000 2.769 89 I HA 0.850 5.029 4.170 0.014 0.000 0.298 89 I C -0.736 175.418 176.117 0.062 0.000 1.128 89 I CA -0.768 60.564 61.300 0.053 0.000 1.031 89 I CB 2.498 40.531 38.000 0.055 0.000 1.235 89 I HN 0.411 nan 8.210 nan 0.000 0.423 90 S N 2.539 118.255 115.700 0.026 0.000 2.599 90 S HA 0.964 5.443 4.470 0.014 0.000 0.287 90 S C -0.793 173.801 174.600 -0.011 0.000 1.105 90 S CA -0.640 57.582 58.200 0.036 0.000 0.899 90 S CB 2.060 65.297 63.200 0.062 0.000 1.100 90 S HN 1.024 nan 8.310 nan 0.000 0.482 91 A N 0.731 123.561 122.820 0.017 0.000 2.486 91 A HA 0.952 5.280 4.320 0.014 0.000 0.300 91 A C -1.074 176.523 177.584 0.023 0.000 1.048 91 A CA -0.562 51.469 52.037 -0.009 0.000 0.696 91 A CB 1.470 20.474 19.000 0.006 0.000 1.278 91 A HN 1.288 nan 8.150 nan 0.000 0.405 92 A N 1.461 124.305 122.820 0.041 0.000 2.572 92 A HA 0.804 5.133 4.320 0.014 0.000 0.295 92 A C -1.478 176.127 177.584 0.035 0.000 1.072 92 A CA -0.358 51.709 52.037 0.051 0.000 0.691 92 A CB 1.137 20.200 19.000 0.105 0.000 1.291 92 A HN 0.804 nan 8.150 nan 0.000 0.404 93 I N 1.481 122.056 120.570 0.008 0.000 2.647 93 I HA 0.602 4.781 4.170 0.014 0.000 0.295 93 I C 0.018 176.139 176.117 0.006 0.000 1.078 93 I CA -0.154 61.147 61.300 0.002 0.000 1.048 93 I CB 2.180 40.163 38.000 -0.029 0.000 1.239 93 I HN 0.906 nan 8.210 nan 0.000 0.421 94 S N 4.964 120.670 115.700 0.011 0.000 2.548 94 S HA 0.825 5.303 4.470 0.014 0.000 0.286 94 S C -1.144 173.461 174.600 0.008 0.000 1.098 94 S CA -0.637 57.563 58.200 0.001 0.000 0.930 94 S CB 2.368 65.563 63.200 -0.009 0.000 1.070 94 S HN 0.228 nan 8.310 nan 0.000 0.480 95 V N 1.814 121.727 119.914 -0.002 0.000 2.409 95 V HA 0.740 4.868 4.120 0.014 0.000 0.290 95 V C 0.138 176.219 176.094 -0.021 0.000 1.017 95 V CA -0.571 61.738 62.300 0.014 0.000 0.841 95 V CB 1.128 32.963 31.823 0.020 0.000 1.003 95 V HN 1.216 nan 8.190 nan 0.000 0.426 96 A N 6.405 129.212 122.820 -0.022 0.000 2.276 96 A HA 0.823 5.152 4.320 0.014 0.000 0.300 96 A C -0.597 176.926 177.584 -0.103 0.000 1.235 96 A CA -0.220 51.693 52.037 -0.208 0.000 0.867 96 A CB 0.072 18.833 19.000 -0.398 0.000 1.137 96 A HN 0.705 nan 8.150 nan 0.000 0.527 97 I N 5.398 125.881 120.570 -0.145 0.000 2.359 97 I HA 0.366 4.544 4.170 0.014 0.000 0.294 97 I C -1.918 174.248 176.117 0.082 0.000 0.987 97 I CA -1.936 59.383 61.300 0.032 0.000 1.225 97 I CB 1.796 39.800 38.000 0.008 0.000 1.366 97 I HN 0.460 nan 8.210 nan 0.000 0.466 98 P HA 0.214 nan 4.420 nan 0.000 0.281 98 P C -0.233 177.157 177.300 0.149 0.000 1.249 98 P CA -0.551 62.798 63.100 0.416 0.000 0.810 98 P CB 1.498 33.365 31.700 0.280 0.000 1.008 99 K N -0.111 120.365 120.400 0.127 0.000 2.167 99 K HA -0.038 4.291 4.320 0.014 0.000 0.203 99 K C 0.730 177.330 176.600 0.000 0.000 1.052 99 K CA 0.818 57.134 56.287 0.049 0.000 0.956 99 K CB -0.081 32.449 32.500 0.050 0.000 0.735 99 K HN 0.505 nan 8.250 nan 0.000 0.451 100 D N 1.430 121.805 120.400 -0.041 0.000 2.336 100 D HA -0.002 4.646 4.640 0.014 0.000 0.249 100 D C 0.469 176.698 176.300 -0.119 0.000 1.213 100 D CA 0.124 54.060 54.000 -0.108 0.000 0.870 100 D CB 0.905 41.582 40.800 -0.205 0.000 1.076 100 D HN -0.182 nan 8.370 nan 0.000 0.483 101 K N 1.612 121.965 120.400 -0.079 0.000 2.515 101 K HA -0.057 4.271 4.320 0.014 0.000 0.196 101 K C 1.572 178.119 176.600 -0.088 0.000 1.038 101 K CA 0.309 56.557 56.287 -0.065 0.000 0.967 101 K CB -0.179 32.298 32.500 -0.038 0.000 0.780 101 K HN 0.424 nan 8.250 nan 0.000 0.483 102 S N -0.389 115.236 115.700 -0.126 0.000 2.558 102 S HA 0.106 4.585 4.470 0.014 0.000 0.217 102 S C 0.947 175.432 174.600 -0.192 0.000 0.975 102 S CA -0.286 57.837 58.200 -0.129 0.000 0.912 102 S CB -0.178 62.950 63.200 -0.119 0.000 0.776 102 S HN 0.066 nan 8.310 nan 0.000 0.526 103 L N 1.229 122.273 121.223 -0.298 0.000 2.399 103 L HA 0.438 4.787 4.340 0.014 0.000 0.265 103 L C 0.392 177.108 176.870 -0.256 0.000 1.089 103 L CA -1.268 53.276 54.840 -0.493 0.000 0.802 103 L CB 0.655 42.069 42.059 -1.075 0.000 1.180 103 L HN 0.172 nan 8.230 nan 0.000 0.454 104 C N 0.773 119.979 119.300 -0.157 0.000 2.649 104 C HA 0.461 4.930 4.460 0.014 0.000 0.377 104 C C 1.038 176.159 174.990 0.218 0.000 1.321 104 C CA -0.563 58.507 59.018 0.088 0.000 2.368 104 C CB 0.376 28.238 27.740 0.204 0.000 2.597 104 C HN 0.883 nan 8.230 nan 0.000 0.678 105 G N 0.143 109.073 108.800 0.217 0.000 2.437 105 G HA2 0.562 4.531 3.960 0.014 0.000 0.319 105 G HA3 0.562 4.531 3.960 0.014 0.000 0.319 105 G C -1.367 173.716 174.900 0.304 0.000 1.158 105 G CA -0.264 45.007 45.100 0.286 0.000 0.899 105 G HN 0.585 nan 8.290 nan 0.000 0.502 106 L N 1.145 122.593 121.223 0.374 0.000 2.341 106 L HA 0.668 5.016 4.340 0.014 0.000 0.278 106 L C -0.641 176.328 176.870 0.165 0.000 1.005 106 L CA -0.821 54.185 54.840 0.276 0.000 0.818 106 L CB 1.541 43.829 42.059 0.381 0.000 1.259 106 L HN 0.412 nan 8.230 nan 0.000 0.418 107 I N 5.757 126.390 120.570 0.106 0.000 2.378 107 I HA 0.461 4.639 4.170 0.014 0.000 0.291 107 I C -0.424 175.723 176.117 0.050 0.000 0.992 107 I CA -0.384 60.957 61.300 0.067 0.000 1.154 107 I CB 1.562 39.594 38.000 0.054 0.000 1.315 107 I HN 0.452 nan 8.210 nan 0.000 0.448 108 M N 6.239 125.864 119.600 0.041 0.000 2.465 108 M HA 0.452 4.941 4.480 0.014 0.000 0.316 108 M C -0.532 175.793 176.300 0.041 0.000 1.121 108 M CA -0.597 54.725 55.300 0.038 0.000 0.934 108 M CB 2.191 34.811 32.600 0.035 0.000 1.692 108 M HN 0.547 nan 8.290 nan 0.000 0.444 109 E N 2.444 122.675 120.200 0.051 0.000 2.312 109 E HA 0.584 4.942 4.350 0.014 0.000 0.267 109 E C -2.183 174.496 176.600 0.133 0.000 0.894 109 E CA -0.556 55.881 56.400 0.061 0.000 0.773 109 E CB 3.083 32.797 29.700 0.022 0.000 1.241 109 E HN 0.610 nan 8.360 nan 0.000 0.432 110 Y N 0.711 120.997 120.300 -0.023 0.000 2.544 110 Y HA 0.399 4.958 4.550 0.017 0.000 0.342 110 Y C -1.764 174.123 175.900 -0.021 0.000 1.062 110 Y CA -0.647 57.440 58.100 -0.023 0.000 1.023 110 Y CB 1.579 40.028 38.460 -0.019 0.000 1.308 110 Y HN 0.686 nan 8.280 nan 0.000 0.457 111 E N 3.470 123.086 120.200 -0.973 0.000 2.372 111 E HA 0.748 5.106 4.350 0.014 0.000 0.279 111 E C -1.310 174.765 176.600 -0.875 0.000 0.946 111 E CA -0.615 55.365 56.400 -0.701 0.000 0.769 111 E CB 1.905 31.397 29.700 -0.346 0.000 1.230 111 E HN 1.088 nan 8.360 nan 0.000 0.442 112 G N 1.116 109.623 108.800 -0.487 0.000 2.349 112 G HA2 0.314 4.283 3.960 0.014 0.000 0.294 112 G HA3 0.314 4.283 3.960 0.014 0.000 0.294 112 G C -1.513 173.331 174.900 -0.092 0.000 1.380 112 G CA -1.015 43.921 45.100 -0.274 0.000 0.811 112 G HN 0.292 nan 8.290 nan 0.000 0.519 113 K N 0.575 120.958 120.400 -0.029 0.000 2.180 113 K HA 0.514 4.843 4.320 0.014 0.000 0.250 113 K C -0.158 176.464 176.600 0.035 0.000 1.135 113 K CA -0.170 56.121 56.287 0.006 0.000 1.037 113 K CB -0.241 32.263 32.500 0.005 0.000 1.624 113 K HN 0.808 nan 8.250 nan 0.000 0.382 114 C N -1.645 117.684 119.300 0.049 0.000 3.284 114 C HA 0.542 5.011 4.460 0.014 0.000 0.348 114 C C 0.266 175.293 174.990 0.062 0.000 1.448 114 C CA -1.302 57.755 59.018 0.065 0.000 1.223 114 C CB 0.847 28.650 27.740 0.106 0.000 1.588 114 C HN 0.620 nan 8.230 nan 0.000 0.451 115 S N 0.588 116.321 115.700 0.055 0.000 2.608 115 S HA 0.272 4.751 4.470 0.014 0.000 0.261 115 S C 0.874 175.510 174.600 0.060 0.000 1.314 115 S CA 0.191 58.419 58.200 0.047 0.000 0.992 115 S CB 0.528 63.748 63.200 0.032 0.000 0.935 115 S HN 1.153 nan 8.310 nan 0.000 0.564 116 K N 0.489 120.919 120.400 0.050 0.000 2.288 116 K HA -0.021 4.308 4.320 0.014 0.000 0.201 116 K C 1.927 178.553 176.600 0.045 0.000 1.048 116 K CA 0.968 57.288 56.287 0.053 0.000 0.956 116 K CB -0.177 32.349 32.500 0.043 0.000 0.746 116 K HN 0.610 nan 8.250 nan 0.000 0.461 117 K N 1.528 121.948 120.400 0.032 0.000 2.057 117 K HA -0.151 4.178 4.320 0.014 0.000 0.206 117 K C 1.654 178.264 176.600 0.016 0.000 1.050 117 K CA 1.665 57.963 56.287 0.019 0.000 0.935 117 K CB 0.077 32.584 32.500 0.013 0.000 0.715 117 K HN 0.303 nan 8.250 nan 0.000 0.439 118 E N 0.037 120.252 120.200 0.026 0.000 2.072 118 E HA -0.122 4.236 4.350 0.014 0.000 0.190 118 E C 2.002 178.611 176.600 0.016 0.000 0.982 118 E CA 0.860 57.269 56.400 0.015 0.000 0.803 118 E CB -0.074 29.646 29.700 0.034 0.000 0.755 118 E HN 0.403 nan 8.360 nan 0.000 0.453 119 A N 1.529 124.409 122.820 0.101 0.000 1.902 119 A HA -0.267 4.062 4.320 0.014 0.000 0.217 119 A C 2.072 179.710 177.584 0.091 0.000 1.181 119 A CA 1.755 53.919 52.037 0.210 0.000 0.623 119 A CB -0.449 18.711 19.000 0.267 0.000 0.818 119 A HN 0.246 nan 8.150 nan 0.000 0.443 120 E N -0.282 119.949 120.200 0.051 0.000 2.152 120 E HA -0.190 4.169 4.350 0.014 0.000 0.192 120 E C 2.044 178.629 176.600 -0.024 0.000 0.983 120 E CA 1.262 57.673 56.400 0.018 0.000 0.818 120 E CB -0.105 29.604 29.700 0.016 0.000 0.758 120 E HN 0.632 nan 8.360 nan 0.000 0.467 121 K N -0.198 120.180 120.400 -0.038 0.000 2.057 121 K HA -0.126 4.203 4.320 0.014 0.000 0.207 121 K C 1.944 178.482 176.600 -0.103 0.000 1.049 121 K CA 1.826 58.078 56.287 -0.059 0.000 0.931 121 K CB -0.079 32.390 32.500 -0.052 0.000 0.714 121 K HN 0.060 nan 8.250 nan 0.000 0.440 122 T N 0.722 115.171 114.554 -0.175 0.000 2.737 122 T HA -0.130 4.228 4.350 0.014 0.000 0.265 122 T C 1.769 176.326 174.700 -0.239 0.000 1.038 122 T CA 1.329 63.247 62.100 -0.303 0.000 1.144 122 T CB -0.265 68.190 68.868 -0.688 0.000 0.866 122 T HN 0.114 nan 8.240 nan 0.000 0.434 123 V N 1.550 121.366 119.914 -0.164 0.000 2.490 123 V HA -0.169 3.959 4.120 0.014 0.000 0.250 123 V C 2.511 178.576 176.094 -0.048 0.000 1.061 123 V CA 1.703 63.970 62.300 -0.055 0.000 1.064 123 V CB -0.432 31.413 31.823 0.037 0.000 0.670 123 V HN 0.382 nan 8.190 nan 0.000 0.461 124 R N -0.380 120.087 120.500 -0.055 0.000 2.092 124 R HA -0.164 4.185 4.340 0.014 0.000 0.231 124 R C 2.268 178.533 176.300 -0.058 0.000 1.119 124 R CA 1.597 57.666 56.100 -0.052 0.000 0.970 124 R CB -0.275 29.996 30.300 -0.049 0.000 0.864 124 R HN 0.533 nan 8.270 nan 0.000 0.440 125 E N 0.984 121.142 120.200 -0.070 0.000 2.106 125 E HA -0.120 4.239 4.350 0.014 0.000 0.192 125 E C 1.806 178.375 176.600 -0.051 0.000 0.984 125 E CA 1.354 57.716 56.400 -0.063 0.000 0.806 125 E CB -0.028 29.625 29.700 -0.079 0.000 0.750 125 E HN 0.205 nan 8.360 nan 0.000 0.458 126 M N -0.413 119.152 119.600 -0.058 0.000 2.159 126 M HA -0.090 4.399 4.480 0.014 0.000 0.263 126 M C 2.212 178.511 176.300 -0.002 0.000 1.063 126 M CA 1.559 56.839 55.300 -0.033 0.000 1.110 126 M CB -0.160 32.421 32.600 -0.031 0.000 1.374 126 M HN 0.236 nan 8.290 nan 0.000 0.411 127 A N 0.164 122.982 122.820 -0.004 0.000 1.929 127 A HA -0.155 4.174 4.320 0.014 0.000 0.216 127 A C 2.156 179.757 177.584 0.029 0.000 1.176 127 A CA 1.568 53.617 52.037 0.019 0.000 0.628 127 A CB -0.543 18.440 19.000 -0.028 0.000 0.816 127 A HN 0.424 nan 8.150 nan 0.000 0.444 128 K N -0.149 120.242 120.400 -0.015 0.000 2.057 128 K HA -0.086 4.242 4.320 0.014 0.000 0.207 128 K C 1.787 178.423 176.600 0.060 0.000 1.049 128 K CA 1.570 57.856 56.287 -0.001 0.000 0.931 128 K CB -0.302 32.184 32.500 -0.024 0.000 0.714 128 K HN 0.483 nan 8.250 nan 0.000 0.440 129 I N 0.704 121.291 120.570 0.029 0.000 2.286 129 I HA -0.188 3.991 4.170 0.014 0.000 0.248 129 I C 2.415 178.547 176.117 0.026 0.000 1.115 129 I CA 1.313 62.624 61.300 0.019 0.000 1.392 129 I CB -0.471 37.526 38.000 -0.007 0.000 1.065 129 I HN 0.373 nan 8.210 nan 0.000 0.418 130 G N 0.384 109.216 108.800 0.054 0.000 2.418 130 G HA2 -0.251 3.717 3.960 0.014 0.000 0.217 130 G HA3 -0.251 3.717 3.960 0.014 0.000 0.217 130 G C 1.505 176.408 174.900 0.006 0.000 1.158 130 G CA 0.499 45.615 45.100 0.027 0.000 0.771 130 G HN 0.211 nan 8.290 nan 0.000 0.545 131 F N 1.254 121.147 119.950 -0.094 0.000 2.206 131 F HA 0.102 4.637 4.527 0.013 0.000 0.298 131 F C 2.749 178.494 175.800 -0.092 0.000 1.090 131 F CA 1.192 59.147 58.000 -0.075 0.000 1.323 131 F CB -0.126 38.906 39.000 0.053 0.000 1.028 131 F HN 0.243 nan 8.300 nan 0.000 0.492 132 E N -0.617 119.643 120.200 0.099 0.000 2.204 132 E HA -0.199 4.159 4.350 0.014 0.000 0.194 132 E C 2.124 178.692 176.600 -0.054 0.000 0.989 132 E CA 1.105 57.523 56.400 0.031 0.000 0.824 132 E CB -0.244 29.476 29.700 0.032 0.000 0.756 132 E HN 0.429 nan 8.360 nan 0.000 0.477 133 M N -0.052 119.486 119.600 -0.103 0.000 2.419 133 M HA -0.040 4.449 4.480 0.014 0.000 0.264 133 M C 1.906 178.058 176.300 -0.246 0.000 1.082 133 M CA 1.100 56.314 55.300 -0.143 0.000 1.119 133 M CB 0.131 32.650 32.600 -0.135 0.000 1.398 133 M HN -0.056 nan 8.290 nan 0.000 0.453 134 R N -0.267 119.981 120.500 -0.421 0.000 2.254 134 R HA 0.149 4.498 4.340 0.014 0.000 0.195 134 R C 1.061 177.086 176.300 -0.458 0.000 0.957 134 R CA 0.581 56.250 56.100 -0.719 0.000 1.024 134 R CB 0.276 29.554 30.300 -1.704 0.000 0.952 134 R HN 0.496 nan 8.270 nan 0.000 0.484 135 G N 0.778 109.456 108.800 -0.204 0.000 2.176 135 G HA2 -0.199 3.770 3.960 0.014 0.000 0.252 135 G HA3 -0.199 3.770 3.960 0.014 0.000 0.252 135 G C -0.602 174.428 174.900 0.217 0.000 1.024 135 G CA -0.125 44.986 45.100 0.018 0.000 0.755 135 G HN 0.129 nan 8.290 nan 0.000 0.507 136 W N 0.297 121.551 121.300 -0.075 0.000 2.449 136 W HA 0.644 5.311 4.660 0.013 0.000 0.331 136 W C 0.481 177.083 176.519 0.138 0.000 1.119 136 W CA -1.790 55.510 57.345 -0.076 0.000 1.240 136 W CB 0.669 29.881 29.460 -0.414 0.000 1.251 136 W HN -0.005 nan 8.180 nan 0.000 0.576 137 E N 2.214 122.623 120.200 0.348 0.000 2.257 137 E HA 0.104 4.463 4.350 0.014 0.000 0.278 137 E C -0.646 176.187 176.600 0.389 0.000 1.049 137 E CA -0.730 55.839 56.400 0.281 0.000 0.876 137 E CB 1.362 31.150 29.700 0.147 0.000 1.035 137 E HN 0.247 nan 8.360 nan 0.000 0.419 138 L N 3.762 125.163 121.223 0.296 0.000 2.305 138 L HA 0.109 4.457 4.340 0.014 0.000 0.281 138 L C 0.814 177.689 176.870 0.008 0.000 1.085 138 L CA 0.344 55.228 54.840 0.072 0.000 0.813 138 L CB 1.081 43.060 42.059 -0.132 0.000 1.157 138 L HN 0.428 nan 8.230 nan 0.000 0.436 139 D N 3.602 123.987 120.400 -0.026 0.000 2.214 139 D HA 0.079 4.728 4.640 0.014 0.000 0.217 139 D C 0.284 176.550 176.300 -0.057 0.000 0.973 139 D CA 1.015 55.004 54.000 -0.018 0.000 0.880 139 D CB 0.407 41.209 40.800 0.003 0.000 1.031 139 D HN 0.643 nan 8.370 nan 0.000 0.468 140 R N -1.337 119.102 120.500 -0.102 0.000 2.741 140 R HA 0.508 4.857 4.340 0.014 0.000 0.274 140 R C -1.651 174.565 176.300 -0.141 0.000 1.029 140 R CA -0.844 55.195 56.100 -0.101 0.000 0.880 140 R CB 0.361 30.627 30.300 -0.056 0.000 1.264 140 R HN 0.025 nan 8.270 nan 0.000 0.465 141 I N 1.045 121.550 120.570 -0.109 0.000 2.499 141 I HA 0.325 4.503 4.170 0.014 0.000 0.288 141 I C -0.606 175.476 176.117 -0.059 0.000 1.048 141 I CA -0.967 60.270 61.300 -0.104 0.000 1.062 141 I CB 2.257 40.189 38.000 -0.113 0.000 1.238 141 I HN 0.463 nan 8.210 nan 0.000 0.426 142 E N 4.759 124.934 120.200 -0.042 0.000 2.175 142 E HA 0.559 4.918 4.350 0.014 0.000 0.278 142 E C -0.867 175.722 176.600 -0.018 0.000 0.969 142 E CA -0.197 56.189 56.400 -0.023 0.000 0.796 142 E CB 2.218 31.910 29.700 -0.012 0.000 1.104 142 E HN 0.681 nan 8.360 nan 0.000 0.395 143 S N 2.456 118.148 115.700 -0.014 0.000 2.618 143 S HA 0.794 5.272 4.470 0.014 0.000 0.277 143 S C -0.445 174.153 174.600 -0.003 0.000 1.138 143 S CA -0.916 57.279 58.200 -0.009 0.000 0.844 143 S CB 1.829 65.022 63.200 -0.012 0.000 1.127 143 S HN 0.498 nan 8.310 nan 0.000 0.474 144 I N 0.168 120.738 120.570 -0.001 0.000 2.775 144 I HA 0.765 4.943 4.170 0.014 0.000 0.295 144 I C -1.451 174.670 176.117 0.007 0.000 1.287 144 I CA -0.667 60.634 61.300 0.002 0.000 1.029 144 I CB 1.751 39.749 38.000 -0.004 0.000 1.282 144 I HN 1.202 nan 8.210 nan 0.000 0.426 145 A N 5.607 128.436 122.820 0.015 0.000 2.566 145 A HA 0.904 5.233 4.320 0.014 0.000 0.292 145 A C -1.944 175.659 177.584 0.032 0.000 1.112 145 A CA -0.578 51.475 52.037 0.027 0.000 0.707 145 A CB 2.118 21.143 19.000 0.041 0.000 1.302 145 A HN 0.846 nan 8.150 nan 0.000 0.409 146 V N 0.290 120.230 119.914 0.043 0.000 3.048 146 V HA 0.718 4.847 4.120 0.014 0.000 0.303 146 V C -1.551 174.586 176.094 0.072 0.000 1.214 146 V CA -0.205 62.129 62.300 0.057 0.000 0.984 146 V CB 2.079 33.942 31.823 0.067 0.000 1.054 146 V HN 1.269 nan 8.190 nan 0.000 0.430 147 E N 3.949 124.197 120.200 0.080 0.000 2.317 147 E HA 0.676 5.035 4.350 0.014 0.000 0.270 147 E C -1.623 175.054 176.600 0.129 0.000 0.885 147 E CA -0.861 55.593 56.400 0.090 0.000 0.760 147 E CB 2.396 32.131 29.700 0.058 0.000 1.227 147 E HN 0.852 nan 8.360 nan 0.000 0.434 148 H N 0.545 119.631 119.070 0.027 0.000 2.667 148 H HA 0.368 4.935 4.556 0.019 0.000 0.353 148 H C -1.385 173.955 175.328 0.019 0.000 1.072 148 H CA -0.513 55.550 56.048 0.025 0.000 1.214 148 H CB 2.230 32.011 29.762 0.032 0.000 1.600 148 H HN 0.508 nan 8.280 nan 0.000 0.527 149 T N 5.437 119.743 114.554 -0.413 0.000 2.762 149 T HA 0.208 4.566 4.350 0.014 0.000 0.303 149 T C -0.156 174.363 174.700 -0.301 0.000 0.977 149 T CA -0.641 61.318 62.100 -0.236 0.000 0.961 149 T CB 0.298 69.063 68.868 -0.171 0.000 0.944 149 T HN 0.372 nan 8.240 nan 0.000 0.481 150 V N 4.605 124.511 119.914 -0.014 0.000 2.617 150 V HA -0.004 4.125 4.120 0.014 0.000 0.304 150 V C 1.323 177.436 176.094 0.033 0.000 1.040 150 V CA 0.591 62.953 62.300 0.104 0.000 1.149 150 V CB 0.319 32.214 31.823 0.119 0.000 0.914 150 V HN 0.908 nan 8.190 nan 0.000 0.487 151 E N 3.101 123.343 120.200 0.070 0.000 2.083 151 E HA 0.057 4.415 4.350 0.014 0.000 0.193 151 E C 1.339 177.963 176.600 0.040 0.000 0.950 151 E CA 0.511 56.932 56.400 0.035 0.000 0.849 151 E CB 0.315 30.040 29.700 0.040 0.000 0.827 151 E HN 0.666 nan 8.360 nan 0.000 0.465 152 K N -0.749 119.684 120.400 0.055 0.000 2.485 152 K HA 0.247 4.576 4.320 0.014 0.000 0.200 152 K C -0.430 176.197 176.600 0.043 0.000 1.344 152 K CA -0.062 56.249 56.287 0.039 0.000 0.948 152 K CB 1.155 33.672 32.500 0.029 0.000 1.454 152 K HN -0.097 nan 8.250 nan 0.000 0.502 153 L N 0.869 122.124 121.223 0.054 0.000 2.676 153 L HA 0.517 4.866 4.340 0.014 0.000 0.262 153 L C -1.300 175.590 176.870 0.032 0.000 0.965 153 L CA -0.249 54.614 54.840 0.040 0.000 0.920 153 L CB 1.648 43.718 42.059 0.018 0.000 1.260 153 L HN 0.154 nan 8.230 nan 0.000 0.422 154 G N 2.169 110.987 108.800 0.030 0.000 2.630 154 G HA2 0.692 4.661 3.960 0.014 0.000 0.296 154 G HA3 0.692 4.661 3.960 0.014 0.000 0.296 154 G C -1.616 173.193 174.900 -0.151 0.000 1.285 154 G CA -0.526 44.497 45.100 -0.127 0.000 0.958 154 G HN 0.811 nan 8.290 nan 0.000 0.479 155 C N 0.273 119.401 119.300 -0.288 0.000 2.609 155 C HA 0.860 5.328 4.460 0.014 0.000 0.313 155 C C 0.140 175.072 174.990 -0.097 0.000 1.175 155 C CA -0.109 58.850 59.018 -0.100 0.000 1.434 155 C CB 0.317 28.034 27.740 -0.038 0.000 2.005 155 C HN 1.202 nan 8.230 nan 0.000 0.471 156 A N 4.721 127.570 122.820 0.050 0.000 2.304 156 A HA 0.856 5.185 4.320 0.014 0.000 0.323 156 A C -1.172 176.550 177.584 0.230 0.000 1.195 156 A CA -0.330 51.770 52.037 0.106 0.000 0.826 156 A CB 0.666 19.722 19.000 0.093 0.000 1.184 156 A HN 1.274 nan 8.150 nan 0.000 0.496 157 F N 2.059 122.030 119.950 0.035 0.000 2.569 157 F HA 0.709 5.246 4.527 0.017 0.000 0.312 157 F C -0.272 175.557 175.800 0.048 0.000 1.109 157 F CA -0.345 57.687 58.000 0.054 0.000 0.919 157 F CB 1.841 40.826 39.000 -0.024 0.000 1.211 157 F HN 0.838 nan 8.300 nan 0.000 0.446 158 A N 3.977 126.372 122.820 -0.708 0.000 2.449 158 A HA 1.014 5.343 4.320 0.014 0.000 0.302 158 A C -1.659 175.485 177.584 -0.734 0.000 1.048 158 A CA -0.100 51.612 52.037 -0.542 0.000 0.708 158 A CB 1.432 20.315 19.000 -0.194 0.000 1.274 158 A HN 1.747 nan 8.150 nan 0.000 0.410 159 A N 0.167 122.719 122.820 -0.447 0.000 2.612 159 A HA 0.878 5.207 4.320 0.014 0.000 0.293 159 A C -0.654 176.897 177.584 -0.055 0.000 1.075 159 A CA 0.051 51.953 52.037 -0.227 0.000 0.680 159 A CB 1.131 20.005 19.000 -0.210 0.000 1.279 159 A HN 2.467 nan 8.150 nan 0.000 0.411 160 A N 0.715 123.546 122.820 0.018 0.000 2.360 160 A HA 0.722 5.051 4.320 0.014 0.000 0.309 160 A C 0.130 177.754 177.584 0.067 0.000 1.311 160 A CA 0.246 52.304 52.037 0.035 0.000 0.805 160 A CB 0.032 19.053 19.000 0.036 0.000 1.144 160 A HN 2.269 nan 8.150 nan 0.000 0.486 161 A N 3.459 126.316 122.820 0.063 0.000 2.309 161 A HA 0.638 4.967 4.320 0.014 0.000 0.290 161 A C -0.074 177.560 177.584 0.083 0.000 1.206 161 A CA -0.288 51.794 52.037 0.075 0.000 0.850 161 A CB 0.066 19.089 19.000 0.038 0.000 1.118 161 A HN 0.809 nan 8.150 nan 0.000 0.523 162 L N 2.778 124.061 121.223 0.100 0.000 2.334 162 L HA 0.468 4.817 4.340 0.014 0.000 0.277 162 L C 0.202 177.174 176.870 0.171 0.000 1.075 162 L CA -0.333 54.550 54.840 0.072 0.000 0.804 162 L CB 1.014 43.085 42.059 0.019 0.000 1.174 162 L HN 0.894 nan 8.230 nan 0.000 0.438 163 W N 1.847 122.972 121.300 -0.292 0.000 3.163 163 W HA 0.428 5.096 4.660 0.013 0.000 0.395 163 W C -1.666 174.465 176.519 -0.647 0.000 1.100 163 W CA -0.642 56.481 57.345 -0.371 0.000 1.134 163 W CB 2.002 31.422 29.460 -0.067 0.000 1.496 163 W HN 0.187 nan 8.180 nan 0.000 0.605 164 Y N 2.041 121.938 120.300 -0.672 0.000 2.536 164 Y HA 0.526 5.081 4.550 0.009 0.000 0.347 164 Y C 0.085 175.814 175.900 -0.285 0.000 1.000 164 Y CA -0.837 56.963 58.100 -0.500 0.000 1.051 164 Y CB 2.402 40.446 38.460 -0.693 0.000 1.259 164 Y HN 0.137 nan 8.280 nan 0.000 0.468 165 K N 0.000 120.398 120.400 -0.003 0.000 2.780 165 K HA 0.000 4.329 4.320 0.014 0.000 0.191 165 K CA 0.000 56.300 56.287 0.021 0.000 0.838 165 K CB 0.000 32.523 32.500 0.039 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543