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 2jlp_1_A DATA FIRST_RESID 38 DATA SEQUENCE DGTLHAAcQV QPSATLDAAQ PRVTGVVLFR QLAPRAKLDA FFALEGFPTE DATA SEQUENCE PNSSSRAIHV HQFGDLSQGc ESTGPHYNPL AVPHPQHPGD FGNFAVRDGS DATA SEQUENCE LWRYRAGLAA SLAGPHSIVG RAVVVHAGED DLGRGGNQAS VENGNAGRRL DATA SEQUENCE AccVVGVCGP GLWERQAR 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 38 D HA 0.000 nan 4.640 nan 0.000 0.175 38 D C 0.000 176.304 176.300 0.006 0.000 2.045 38 D CA 0.000 54.009 54.000 0.015 0.000 0.868 38 D CB 0.000 40.805 40.800 0.008 0.000 0.688 39 G N 0.522 109.318 108.800 -0.007 0.000 3.026 39 G HA2 0.155 4.113 3.960 -0.003 0.000 0.208 39 G HA3 0.155 4.113 3.960 -0.003 0.000 0.208 39 G C 0.295 175.171 174.900 -0.040 0.000 1.169 39 G CA 0.589 45.677 45.100 -0.019 0.000 0.788 39 G HN 0.183 nan 8.290 nan 0.000 0.533 40 T N 1.205 115.732 114.554 -0.045 0.000 2.919 40 T HA 0.422 4.770 4.350 -0.003 0.000 0.302 40 T C 0.025 174.644 174.700 -0.135 0.000 1.031 40 T CA 0.191 62.217 62.100 -0.125 0.000 1.127 40 T CB 1.450 70.240 68.868 -0.130 0.000 0.952 40 T HN -0.034 nan 8.240 nan 0.000 0.540 41 L N 3.798 124.874 121.223 -0.245 0.000 2.334 41 L HA 0.528 4.866 4.340 -0.003 0.000 0.276 41 L C 0.177 176.817 176.870 -0.383 0.000 1.014 41 L CA -0.922 53.810 54.840 -0.181 0.000 0.815 41 L CB 1.225 43.214 42.059 -0.116 0.000 1.268 41 L HN 0.611 nan 8.230 nan 0.000 0.428 42 H N 1.660 120.705 119.070 -0.040 0.000 2.717 42 H HA 0.785 5.339 4.556 -0.003 0.000 0.366 42 H C -0.883 174.474 175.328 0.048 0.000 1.132 42 H CA -0.729 55.307 56.048 -0.020 0.000 1.180 42 H CB 2.403 32.159 29.762 -0.011 0.000 1.678 42 H HN 0.723 nan 8.280 nan 0.000 0.537 43 A N 1.262 124.222 122.820 0.233 0.000 2.566 43 A HA 0.877 5.195 4.320 -0.003 0.000 0.292 43 A C -1.322 176.412 177.584 0.250 0.000 1.112 43 A CA -0.216 51.965 52.037 0.241 0.000 0.707 43 A CB 2.055 21.210 19.000 0.258 0.000 1.302 43 A HN 0.784 nan 8.150 nan 0.000 0.409 44 A N -0.806 122.126 122.820 0.187 0.000 2.566 44 A HA 0.769 5.087 4.320 -0.003 0.000 0.292 44 A C -1.150 176.486 177.584 0.087 0.000 1.112 44 A CA -0.289 51.800 52.037 0.088 0.000 0.707 44 A CB 1.281 20.314 19.000 0.056 0.000 1.302 44 A HN 2.105 nan 8.150 nan 0.000 0.409 45 c N 1.097 119.704 118.600 0.012 0.000 2.727 45 c HA 0.513 5.081 4.570 -0.003 0.000 0.369 45 c C -1.326 172.751 174.090 -0.023 0.000 1.067 45 c CA -0.495 55.851 56.329 0.029 0.000 1.273 45 c CB 1.136 43.703 42.510 0.095 0.000 1.778 45 c HN 0.791 nan 8.230 nan 0.000 0.467 46 Q N 4.214 124.008 119.800 -0.010 0.000 2.490 46 Q HA 0.235 4.573 4.340 -0.003 0.000 0.226 46 Q C -0.024 175.959 176.000 -0.029 0.000 1.132 46 Q CA 0.003 55.791 55.803 -0.025 0.000 0.928 46 Q CB 1.309 30.038 28.738 -0.015 0.000 1.299 46 Q HN 0.695 nan 8.270 nan 0.000 0.528 47 V N 4.007 123.894 119.914 -0.044 0.000 2.540 47 V HA -0.025 4.093 4.120 -0.003 0.000 0.297 47 V C 0.432 176.492 176.094 -0.058 0.000 1.024 47 V CA 0.490 62.760 62.300 -0.049 0.000 1.105 47 V CB 0.505 32.292 31.823 -0.060 0.000 0.938 47 V HN 0.559 nan 8.190 nan 0.000 0.482 48 Q N 5.173 124.938 119.800 -0.057 0.000 2.421 48 Q HA 0.449 4.787 4.340 -0.003 0.000 0.280 48 Q C -2.707 173.249 176.000 -0.072 0.000 1.085 48 Q CA -2.204 53.563 55.803 -0.061 0.000 0.807 48 Q CB 2.348 31.059 28.738 -0.044 0.000 1.405 48 Q HN 0.361 nan 8.270 nan 0.000 0.419 49 P HA -0.036 nan 4.420 nan 0.000 0.266 49 P C -0.228 177.033 177.300 -0.065 0.000 1.195 49 P CA 0.296 63.346 63.100 -0.083 0.000 0.768 49 P CB 0.544 32.197 31.700 -0.078 0.000 0.838 50 S N 2.565 118.225 115.700 -0.067 0.000 2.549 50 S HA 0.166 4.634 4.470 -0.003 0.000 0.286 50 S C 1.605 176.181 174.600 -0.040 0.000 1.314 50 S CA 0.086 58.253 58.200 -0.054 0.000 1.062 50 S CB -0.099 63.066 63.200 -0.057 0.000 0.865 50 S HN 0.462 nan 8.310 nan 0.000 0.498 51 A N 3.616 126.417 122.820 -0.032 0.000 2.076 51 A HA -0.042 4.276 4.320 -0.003 0.000 0.220 51 A C 2.065 179.637 177.584 -0.020 0.000 1.160 51 A CA 1.891 53.914 52.037 -0.024 0.000 0.653 51 A CB -1.082 17.906 19.000 -0.019 0.000 0.801 51 A HN 1.066 nan 8.150 nan 0.000 0.455 52 T N -2.111 112.431 114.554 -0.020 0.000 3.144 52 T HA 0.443 4.791 4.350 -0.003 0.000 0.249 52 T C 0.421 175.113 174.700 -0.014 0.000 1.089 52 T CA -0.369 61.723 62.100 -0.014 0.000 0.989 52 T CB -0.618 68.244 68.868 -0.010 0.000 0.992 52 T HN 0.237 nan 8.240 nan 0.000 0.540 53 L N 2.220 123.431 121.223 -0.020 0.000 2.461 53 L HA 0.273 4.611 4.340 -0.003 0.000 0.272 53 L C 0.363 177.226 176.870 -0.012 0.000 1.197 53 L CA -0.490 54.339 54.840 -0.018 0.000 0.836 53 L CB 0.261 42.304 42.059 -0.028 0.000 1.105 53 L HN 0.223 nan 8.230 nan 0.000 0.477 54 D N 1.058 121.454 120.400 -0.007 0.000 2.344 54 D HA 0.119 4.757 4.640 -0.003 0.000 0.244 54 D C 0.778 177.074 176.300 -0.007 0.000 1.134 54 D CA -0.005 53.993 54.000 -0.004 0.000 0.930 54 D CB 1.353 42.154 40.800 0.002 0.000 1.175 54 D HN 0.634 nan 8.370 nan 0.000 0.437 55 A N 1.128 123.945 122.820 -0.005 0.000 2.024 55 A HA -0.111 4.207 4.320 -0.003 0.000 0.220 55 A C 1.937 179.519 177.584 -0.004 0.000 1.164 55 A CA 1.977 54.011 52.037 -0.006 0.000 0.643 55 A CB -0.490 18.507 19.000 -0.004 0.000 0.806 55 A HN 0.587 nan 8.150 nan 0.000 0.451 56 A N -0.968 121.852 122.820 0.001 0.000 2.119 56 A HA 0.048 4.366 4.320 -0.003 0.000 0.217 56 A C 1.247 178.834 177.584 0.006 0.000 1.153 56 A CA 0.339 52.380 52.037 0.005 0.000 0.692 56 A CB -0.177 18.829 19.000 0.009 0.000 0.799 56 A HN 0.681 nan 8.150 nan 0.000 0.458 57 Q N 0.690 120.490 119.800 0.001 0.000 2.299 57 Q HA 0.318 4.656 4.340 -0.003 0.000 0.246 57 Q C -2.296 173.694 176.000 -0.017 0.000 0.935 57 Q CA -2.079 53.724 55.803 -0.001 0.000 0.887 57 Q CB 0.539 29.274 28.738 -0.005 0.000 1.223 57 Q HN 0.298 nan 8.270 nan 0.000 0.439 58 P HA 0.095 nan 4.420 nan 0.000 0.274 58 P C -1.031 176.202 177.300 -0.110 0.000 1.237 58 P CA -0.100 62.965 63.100 -0.059 0.000 0.793 58 P CB 0.734 32.399 31.700 -0.058 0.000 0.977 59 R N 1.030 121.453 120.500 -0.129 0.000 2.272 59 R HA 0.442 4.780 4.340 -0.003 0.000 0.323 59 R C -0.736 175.442 176.300 -0.204 0.000 1.002 59 R CA -0.802 55.215 56.100 -0.139 0.000 0.900 59 R CB 1.121 31.368 30.300 -0.088 0.000 1.151 59 R HN 0.263 nan 8.270 nan 0.000 0.507 60 V N 2.902 122.651 119.914 -0.276 0.000 2.439 60 V HA 0.375 4.493 4.120 -0.003 0.000 0.282 60 V C 0.488 176.452 176.094 -0.217 0.000 1.039 60 V CA -0.350 61.722 62.300 -0.381 0.000 0.913 60 V CB 1.600 33.069 31.823 -0.592 0.000 0.983 60 V HN 0.846 nan 8.190 nan 0.000 0.460 61 T N 1.308 115.757 114.554 -0.173 0.000 2.906 61 T HA 0.961 5.309 4.350 -0.003 0.000 0.295 61 T C -0.093 174.558 174.700 -0.082 0.000 1.061 61 T CA -0.012 62.025 62.100 -0.105 0.000 1.000 61 T CB 2.258 71.082 68.868 -0.074 0.000 1.103 61 T HN 1.332 nan 8.240 nan 0.000 0.486 62 G N -0.216 108.543 108.800 -0.067 0.000 2.455 62 G HA2 0.459 4.417 3.960 -0.003 0.000 0.223 62 G HA3 0.459 4.417 3.960 -0.003 0.000 0.223 62 G C -1.839 173.014 174.900 -0.078 0.000 1.226 62 G CA 0.090 45.153 45.100 -0.062 0.000 0.948 62 G HN 1.461 nan 8.290 nan 0.000 0.478 63 V N -0.465 119.377 119.914 -0.119 0.000 2.888 63 V HA 0.746 4.864 4.120 -0.003 0.000 0.309 63 V C -1.050 174.872 176.094 -0.287 0.000 1.114 63 V CA -0.624 61.588 62.300 -0.146 0.000 0.940 63 V CB 1.956 33.730 31.823 -0.082 0.000 1.021 63 V HN 1.041 nan 8.190 nan 0.000 0.426 64 V N 7.106 126.819 119.914 -0.335 0.000 2.487 64 V HA 0.570 4.688 4.120 -0.003 0.000 0.298 64 V C -0.386 175.341 176.094 -0.612 0.000 1.028 64 V CA -0.537 61.370 62.300 -0.654 0.000 0.860 64 V CB 1.595 32.997 31.823 -0.701 0.000 0.991 64 V HN 0.710 nan 8.190 nan 0.000 0.427 65 L N 4.586 125.442 121.223 -0.611 0.000 2.334 65 L HA 0.706 5.044 4.340 -0.003 0.000 0.273 65 L C -1.128 175.500 176.870 -0.404 0.000 1.013 65 L CA -0.368 54.327 54.840 -0.243 0.000 0.816 65 L CB 1.825 43.984 42.059 0.166 0.000 1.278 65 L HN 0.435 nan 8.230 nan 0.000 0.431 66 F N 1.547 121.564 119.950 0.112 0.000 2.563 66 F HA 0.695 5.219 4.527 -0.004 0.000 0.316 66 F C -0.063 175.589 175.800 -0.248 0.000 1.076 66 F CA -0.755 57.223 58.000 -0.037 0.000 0.921 66 F CB 1.829 40.800 39.000 -0.049 0.000 1.209 66 F HN 0.276 nan 8.300 nan 0.000 0.462 67 R N 2.609 122.903 120.500 -0.343 0.000 2.522 67 R HA 0.314 4.652 4.340 -0.003 0.000 0.283 67 R C -1.940 174.079 176.300 -0.468 0.000 1.074 67 R CA -0.475 55.189 56.100 -0.727 0.000 0.925 67 R CB 2.173 31.516 30.300 -1.595 0.000 1.205 67 R HN 0.927 nan 8.270 nan 0.000 0.436 68 Q N 5.339 124.897 119.800 -0.402 0.000 2.303 68 Q HA 0.284 4.622 4.340 -0.003 0.000 0.267 68 Q C 0.387 176.242 176.000 -0.241 0.000 1.011 68 Q CA -0.334 55.325 55.803 -0.240 0.000 0.740 68 Q CB 1.845 30.490 28.738 -0.154 0.000 1.250 68 Q HN 0.763 nan 8.270 nan 0.000 0.458 69 L N 1.786 122.897 121.223 -0.187 0.000 2.131 69 L HA 0.085 4.423 4.340 -0.003 0.000 0.210 69 L C 0.611 177.421 176.870 -0.100 0.000 1.092 69 L CA 1.160 55.913 54.840 -0.145 0.000 0.759 69 L CB 0.007 42.007 42.059 -0.098 0.000 0.903 69 L HN 0.652 nan 8.230 nan 0.000 0.435 70 A N -2.532 120.238 122.820 -0.083 0.000 2.601 70 A HA 0.479 4.797 4.320 -0.003 0.000 0.291 70 A C -2.290 175.263 177.584 -0.052 0.000 1.075 70 A CA -0.866 51.136 52.037 -0.059 0.000 0.671 70 A CB 0.538 19.514 19.000 -0.040 0.000 1.277 70 A HN -0.237 nan 8.150 nan 0.000 0.417 71 P HA -0.218 nan 4.420 nan 0.000 0.216 71 P C 1.206 178.490 177.300 -0.027 0.000 1.153 71 P CA 1.963 65.042 63.100 -0.035 0.000 0.858 71 P CB 0.053 31.735 31.700 -0.031 0.000 0.789 72 R N -0.528 119.958 120.500 -0.023 0.000 2.276 72 R HA 0.248 4.586 4.340 -0.003 0.000 0.203 72 R C 0.842 177.136 176.300 -0.010 0.000 1.017 72 R CA 0.166 56.258 56.100 -0.014 0.000 1.010 72 R CB -1.736 28.557 30.300 -0.012 0.000 0.900 72 R HN 0.021 nan 8.270 nan 0.000 0.469 73 A N 1.844 124.653 122.820 -0.019 0.000 2.386 73 A HA 0.347 4.665 4.320 -0.003 0.000 0.248 73 A C -0.180 177.401 177.584 -0.006 0.000 1.082 73 A CA -0.559 51.468 52.037 -0.017 0.000 0.789 73 A CB 0.421 19.399 19.000 -0.036 0.000 1.025 73 A HN 0.087 nan 8.150 nan 0.000 0.490 74 K N 0.286 120.691 120.400 0.009 0.000 2.258 74 K HA 0.209 4.527 4.320 -0.003 0.000 0.264 74 K C -0.411 176.202 176.600 0.021 0.000 1.007 74 K CA -0.414 55.891 56.287 0.029 0.000 0.941 74 K CB 0.676 33.203 32.500 0.045 0.000 0.966 74 K HN 0.515 nan 8.250 nan 0.000 0.480 75 L N 2.608 123.859 121.223 0.045 0.000 2.349 75 L HA 0.133 4.471 4.340 -0.003 0.000 0.275 75 L C -0.308 176.612 176.870 0.083 0.000 1.115 75 L CA 0.362 55.227 54.840 0.042 0.000 0.820 75 L CB 0.560 42.655 42.059 0.061 0.000 1.135 75 L HN 0.431 nan 8.230 nan 0.000 0.445 76 D N 4.179 124.611 120.400 0.052 0.000 2.181 76 D HA 0.706 5.344 4.640 -0.003 0.000 0.248 76 D C -0.740 175.709 176.300 0.248 0.000 1.020 76 D CA -0.065 54.030 54.000 0.159 0.000 0.891 76 D CB 1.945 42.810 40.800 0.109 0.000 1.187 76 D HN 0.722 nan 8.370 nan 0.000 0.443 77 A N 1.130 124.183 122.820 0.388 0.000 2.556 77 A HA 0.685 5.003 4.320 -0.003 0.000 0.294 77 A C -1.834 175.816 177.584 0.109 0.000 1.091 77 A CA -0.733 51.399 52.037 0.158 0.000 0.704 77 A CB 1.653 20.529 19.000 -0.207 0.000 1.300 77 A HN 0.396 nan 8.150 nan 0.000 0.406 78 F N 0.691 120.293 119.950 -0.581 0.000 2.547 78 F HA 0.808 5.333 4.527 -0.003 0.000 0.316 78 F C -1.968 173.197 175.800 -1.058 0.000 1.121 78 F CA -1.404 56.055 58.000 -0.902 0.000 0.911 78 F CB 1.440 39.717 39.000 -1.205 0.000 1.179 78 F HN 0.410 nan 8.300 nan 0.000 0.443 79 F N 4.851 123.914 119.950 -1.477 0.000 2.518 79 F HA 0.758 5.285 4.527 0.000 0.000 0.323 79 F C -0.274 174.711 175.800 -1.358 0.000 1.129 79 F CA -0.907 56.406 58.000 -1.146 0.000 0.920 79 F CB 2.113 40.616 39.000 -0.828 0.000 1.160 79 F HN 0.667 nan 8.300 nan 0.000 0.440 80 A N 5.446 127.785 122.820 -0.802 0.000 2.499 80 A HA 0.816 5.134 4.320 -0.003 0.000 0.280 80 A C -1.436 176.050 177.584 -0.164 0.000 1.135 80 A CA -0.418 51.327 52.037 -0.487 0.000 0.744 80 A CB 0.594 19.346 19.000 -0.413 0.000 1.213 80 A HN 0.761 nan 8.150 nan 0.000 0.434 81 L N 1.520 122.727 121.223 -0.028 0.000 2.354 81 L HA 0.753 5.091 4.340 -0.003 0.000 0.264 81 L C -0.421 176.519 176.870 0.117 0.000 1.008 81 L CA -0.900 53.963 54.840 0.040 0.000 0.819 81 L CB 2.190 44.316 42.059 0.112 0.000 1.339 81 L HN 0.558 nan 8.230 nan 0.000 0.420 82 E N 0.373 120.596 120.200 0.039 0.000 2.392 82 E HA 0.585 4.933 4.350 -0.003 0.000 0.269 82 E C 0.312 176.856 176.600 -0.093 0.000 0.924 82 E CA -0.131 56.294 56.400 0.042 0.000 0.784 82 E CB 2.098 31.814 29.700 0.026 0.000 1.292 82 E HN 0.762 nan 8.360 nan 0.000 0.447 83 G N 0.513 109.281 108.800 -0.053 0.000 2.184 83 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.206 83 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.206 83 G C -0.113 174.683 174.900 -0.173 0.000 0.995 83 G CA -0.424 44.596 45.100 -0.133 0.000 0.651 83 G HN 0.262 nan 8.290 nan 0.000 0.511 84 F N 1.770 121.723 119.950 0.005 0.000 2.490 84 F HA 0.461 4.990 4.527 0.002 0.000 0.336 84 F C -1.213 174.593 175.800 0.010 0.000 1.178 84 F CA -1.585 56.420 58.000 0.008 0.000 1.301 84 F CB 0.014 39.022 39.000 0.013 0.000 1.175 84 F HN -0.130 nan 8.300 nan 0.000 0.593 85 P HA -0.001 nan 4.420 nan 0.000 0.265 85 P C 0.606 177.973 177.300 0.112 0.000 1.193 85 P CA 0.272 63.445 63.100 0.123 0.000 0.765 85 P CB 0.451 32.213 31.700 0.104 0.000 0.823 86 T N -1.058 113.541 114.554 0.075 0.000 3.067 86 T HA 0.065 4.413 4.350 -0.003 0.000 0.257 86 T C 0.279 175.004 174.700 0.040 0.000 1.105 86 T CA 0.404 62.538 62.100 0.057 0.000 1.104 86 T CB -0.179 68.715 68.868 0.045 0.000 0.925 86 T HN 0.383 nan 8.240 nan 0.000 0.498 87 E N 2.348 122.571 120.200 0.039 0.000 2.191 87 E HA 0.468 4.816 4.350 -0.003 0.000 0.263 87 E C -2.704 173.916 176.600 0.034 0.000 0.881 87 E CA -2.330 54.088 56.400 0.030 0.000 0.757 87 E CB 1.433 31.148 29.700 0.024 0.000 1.147 87 E HN 0.228 nan 8.360 nan 0.000 0.414 88 P HA -0.056 nan 4.420 nan 0.000 0.267 88 P C 0.206 177.518 177.300 0.019 0.000 1.201 88 P CA -0.024 63.088 63.100 0.019 0.000 0.775 88 P CB 0.548 32.257 31.700 0.015 0.000 0.854 89 N N -0.735 117.972 118.700 0.013 0.000 2.459 89 N HA -0.057 4.681 4.740 -0.003 0.000 0.181 89 N C -0.061 175.451 175.510 0.003 0.000 1.046 89 N CA 0.403 53.460 53.050 0.012 0.000 0.904 89 N CB -0.055 38.437 38.487 0.008 0.000 0.964 89 N HN 0.379 nan 8.380 nan 0.000 0.444 90 S N -2.111 113.586 115.700 -0.006 0.000 2.607 90 S HA 0.794 5.262 4.470 -0.003 0.000 0.273 90 S C -0.876 173.700 174.600 -0.039 0.000 1.148 90 S CA -0.428 57.756 58.200 -0.026 0.000 0.833 90 S CB 1.948 65.135 63.200 -0.022 0.000 1.130 90 S HN 0.458 nan 8.310 nan 0.000 0.470 91 S N -0.115 115.541 115.700 -0.072 0.000 2.611 91 S HA 0.781 5.249 4.470 -0.003 0.000 0.268 91 S C -1.182 173.357 174.600 -0.102 0.000 1.156 91 S CA -0.690 57.462 58.200 -0.081 0.000 0.817 91 S CB 1.232 64.373 63.200 -0.099 0.000 1.122 91 S HN 1.272 nan 8.310 nan 0.000 0.466 92 S N 0.358 116.012 115.700 -0.077 0.000 2.478 92 S HA 0.752 5.220 4.470 -0.003 0.000 0.312 92 S C -1.221 173.348 174.600 -0.051 0.000 1.094 92 S CA -0.745 57.417 58.200 -0.064 0.000 1.081 92 S CB 0.358 63.536 63.200 -0.036 0.000 1.007 92 S HN 0.640 nan 8.310 nan 0.000 0.475 93 R N 2.218 122.693 120.500 -0.041 0.000 2.686 93 R HA 0.623 4.961 4.340 -0.003 0.000 0.286 93 R C -0.556 175.812 176.300 0.114 0.000 0.969 93 R CA -0.725 55.385 56.100 0.018 0.000 0.898 93 R CB 1.491 31.756 30.300 -0.059 0.000 1.183 93 R HN 0.660 nan 8.270 nan 0.000 0.456 94 A N 3.532 126.419 122.820 0.112 0.000 2.354 94 A HA 0.667 4.985 4.320 -0.003 0.000 0.269 94 A C -0.058 177.526 177.584 0.001 0.000 1.109 94 A CA -0.345 51.716 52.037 0.039 0.000 0.800 94 A CB 0.356 19.313 19.000 -0.071 0.000 1.045 94 A HN 0.648 nan 8.150 nan 0.000 0.489 95 I N 1.743 122.276 120.570 -0.062 0.000 2.533 95 I HA 0.451 4.619 4.170 -0.003 0.000 0.290 95 I C -0.610 175.450 176.117 -0.095 0.000 1.056 95 I CA -0.366 60.916 61.300 -0.030 0.000 1.057 95 I CB 2.124 40.123 38.000 -0.002 0.000 1.240 95 I HN 0.907 nan 8.210 nan 0.000 0.423 96 H N 3.144 122.321 119.070 0.178 0.000 2.960 96 H HA 0.589 5.143 4.556 -0.004 0.000 0.338 96 H C -1.147 174.113 175.328 -0.114 0.000 1.261 96 H CA -1.049 54.908 56.048 -0.152 0.000 1.136 96 H CB 2.019 31.583 29.762 -0.329 0.000 1.875 96 H HN 0.166 nan 8.280 nan 0.000 0.550 97 V N 2.006 121.818 119.914 -0.169 0.000 2.407 97 V HA 0.173 4.291 4.120 -0.003 0.000 0.278 97 V C -0.052 176.039 176.094 -0.005 0.000 1.037 97 V CA -0.462 61.825 62.300 -0.022 0.000 0.900 97 V CB 0.623 32.398 31.823 -0.079 0.000 0.983 97 V HN 0.666 nan 8.190 nan 0.000 0.459 98 H N 2.661 121.707 119.070 -0.041 0.000 2.567 98 H HA 0.249 4.802 4.556 -0.004 0.000 0.345 98 H C 0.576 175.849 175.328 -0.091 0.000 1.169 98 H CA -0.530 55.505 56.048 -0.021 0.000 1.227 98 H CB 2.419 32.203 29.762 0.037 0.000 1.607 98 H HN 0.668 nan 8.280 nan 0.000 0.534 99 Q N 1.444 121.194 119.800 -0.083 0.000 2.096 99 Q HA -0.102 4.236 4.340 -0.003 0.000 0.204 99 Q C -0.550 175.169 176.000 -0.467 0.000 0.982 99 Q CA 1.556 57.132 55.803 -0.378 0.000 0.850 99 Q CB 0.283 28.594 28.738 -0.711 0.000 0.901 99 Q HN 0.299 nan 8.270 nan 0.000 0.422 100 F N -1.100 118.864 119.950 0.024 0.000 2.482 100 F HA 0.420 4.945 4.527 -0.003 0.000 0.331 100 F C 0.659 176.458 175.800 -0.002 0.000 1.115 100 F CA -1.218 56.780 58.000 -0.003 0.000 0.955 100 F CB 1.705 40.714 39.000 0.014 0.000 1.136 100 F HN -0.097 nan 8.300 nan 0.000 0.452 101 G N 1.576 110.489 108.800 0.189 0.000 3.284 101 G HA2 0.145 4.103 3.960 -0.003 0.000 0.251 101 G HA3 0.145 4.103 3.960 -0.003 0.000 0.251 101 G C -0.742 174.209 174.900 0.084 0.000 0.913 101 G CA -0.054 45.107 45.100 0.101 0.000 1.947 101 G HN 0.473 nan 8.290 nan 0.000 0.635 102 D N 1.394 121.854 120.400 0.101 0.000 2.454 102 D HA 0.247 4.885 4.640 -0.003 0.000 0.247 102 D C 0.365 176.686 176.300 0.036 0.000 1.129 102 D CA -0.708 53.320 54.000 0.046 0.000 0.877 102 D CB 1.378 42.190 40.800 0.020 0.000 1.082 102 D HN -0.069 nan 8.370 nan 0.000 0.537 103 L N 3.153 124.384 121.223 0.014 0.000 2.791 103 L HA 0.123 4.461 4.340 -0.003 0.000 0.239 103 L C 2.158 179.025 176.870 -0.004 0.000 1.203 103 L CA 0.204 55.046 54.840 0.004 0.000 1.002 103 L CB -0.592 41.467 42.059 -0.002 0.000 1.295 103 L HN 0.425 nan 8.230 nan 0.000 0.504 104 S N -1.137 114.560 115.700 -0.006 0.000 2.399 104 S HA -0.123 4.345 4.470 -0.003 0.000 0.231 104 S C 1.170 175.765 174.600 -0.009 0.000 1.022 104 S CA 0.826 59.019 58.200 -0.011 0.000 0.983 104 S CB -0.131 63.057 63.200 -0.019 0.000 0.803 104 S HN 0.485 nan 8.310 nan 0.000 0.480 105 Q N 1.593 121.390 119.800 -0.004 0.000 2.354 105 Q HA 0.394 4.732 4.340 -0.003 0.000 0.372 105 Q C 1.165 177.161 176.000 -0.006 0.000 0.923 105 Q CA 0.244 56.045 55.803 -0.003 0.000 1.123 105 Q CB 0.255 28.995 28.738 0.004 0.000 1.298 105 Q HN 0.600 nan 8.270 nan 0.000 0.419 106 G N 0.852 109.645 108.800 -0.011 0.000 2.614 106 G HA2 -0.387 3.571 3.960 -0.003 0.000 0.303 106 G HA3 -0.387 3.571 3.960 -0.003 0.000 0.303 106 G C 0.918 175.804 174.900 -0.025 0.000 1.270 106 G CA 0.328 45.415 45.100 -0.021 0.000 0.988 106 G HN 0.503 nan 8.290 nan 0.000 0.551 107 c N 1.219 119.792 118.600 -0.045 0.000 2.500 107 c HA 0.187 4.755 4.570 -0.003 0.000 0.273 107 c C 2.550 176.609 174.090 -0.051 0.000 1.428 107 c CA 1.150 57.434 56.329 -0.075 0.000 1.766 107 c CB -1.065 41.366 42.510 -0.132 0.000 1.817 107 c HN 0.611 nan 8.230 nan 0.000 0.543 108 E N 1.784 121.975 120.200 -0.015 0.000 2.150 108 E HA -0.115 4.233 4.350 -0.003 0.000 0.193 108 E C 2.117 178.748 176.600 0.051 0.000 0.985 108 E CA 1.621 58.032 56.400 0.019 0.000 0.814 108 E CB -0.507 29.204 29.700 0.019 0.000 0.752 108 E HN 0.788 nan 8.360 nan 0.000 0.466 109 S N 0.411 116.139 115.700 0.046 0.000 2.603 109 S HA -0.033 4.435 4.470 -0.003 0.000 0.220 109 S C 1.823 176.508 174.600 0.142 0.000 0.967 109 S CA 0.874 59.118 58.200 0.073 0.000 0.920 109 S CB -0.472 62.748 63.200 0.034 0.000 0.773 109 S HN 0.304 nan 8.310 nan 0.000 0.529 110 T N -1.356 113.277 114.554 0.132 0.000 3.118 110 T HA 0.443 4.791 4.350 -0.003 0.000 0.260 110 T C 1.294 176.159 174.700 0.274 0.000 1.139 110 T CA 0.457 62.672 62.100 0.192 0.000 1.085 110 T CB -0.863 68.054 68.868 0.082 0.000 0.934 110 T HN 1.081 nan 8.240 nan 0.000 0.518 111 G N 2.196 111.159 108.800 0.272 0.000 2.681 111 G HA2 -0.065 3.893 3.960 -0.003 0.000 0.220 111 G HA3 -0.065 3.893 3.960 -0.003 0.000 0.220 111 G C -2.810 172.236 174.900 0.243 0.000 1.353 111 G CA -0.473 44.772 45.100 0.242 0.000 0.872 111 G HN 0.534 nan 8.290 nan 0.000 0.557 112 P HA 0.295 nan 4.420 nan 0.000 0.293 112 P C -0.111 177.082 177.300 -0.179 0.000 1.304 112 P CA -0.540 62.551 63.100 -0.013 0.000 0.767 112 P CB 0.362 32.002 31.700 -0.099 0.000 1.247 113 H N -1.415 117.312 119.070 -0.573 0.000 2.897 113 H HA -0.049 4.504 4.556 -0.004 0.000 0.347 113 H C -0.101 174.925 175.328 -0.503 0.000 1.068 113 H CA -0.229 55.401 56.048 -0.698 0.000 1.426 113 H CB -0.029 29.298 29.762 -0.725 0.000 1.410 113 H HN 0.366 nan 8.280 nan 0.000 0.597 114 Y N 3.410 123.491 120.300 -0.365 0.000 2.544 114 Y HA -0.065 4.483 4.550 -0.004 0.000 0.330 114 Y C 0.026 175.732 175.900 -0.323 0.000 1.136 114 Y CA -0.424 57.490 58.100 -0.309 0.000 1.417 114 Y CB 0.147 38.475 38.460 -0.220 0.000 1.229 114 Y HN 0.571 nan 8.280 nan 0.000 0.532 115 N N 7.937 126.243 118.700 -0.657 0.000 2.651 115 N HA 0.263 5.001 4.740 -0.003 0.000 0.277 115 N C -2.364 172.824 175.510 -0.537 0.000 1.787 115 N CA -1.443 51.281 53.050 -0.543 0.000 0.818 115 N CB 0.555 38.792 38.487 -0.417 0.000 1.316 115 N HN 0.400 nan 8.380 nan 0.000 0.503 116 P HA -0.035 nan 4.420 nan 0.000 0.223 116 P C 0.788 177.835 177.300 -0.423 0.000 1.151 116 P CA 0.723 63.429 63.100 -0.656 0.000 0.787 116 P CB 0.603 31.672 31.700 -1.051 0.000 0.788 117 L N -1.309 119.692 121.223 -0.371 0.000 2.640 117 L HA 0.386 4.724 4.340 -0.003 0.000 0.230 117 L C 0.760 177.562 176.870 -0.112 0.000 1.123 117 L CA 0.008 54.735 54.840 -0.187 0.000 0.900 117 L CB -0.494 41.478 42.059 -0.144 0.000 1.146 117 L HN -0.123 nan 8.230 nan 0.000 0.484 118 A N 0.780 123.529 122.820 -0.119 0.000 2.578 118 A HA -0.119 4.199 4.320 -0.003 0.000 0.298 118 A C 0.213 177.777 177.584 -0.033 0.000 1.472 118 A CA 0.746 52.742 52.037 -0.067 0.000 0.734 118 A CB -2.303 16.663 19.000 -0.056 0.000 1.091 118 A HN 0.324 nan 8.150 nan 0.000 0.426 119 V N -2.680 117.231 119.914 -0.005 0.000 3.046 119 V HA 0.988 5.106 4.120 -0.003 0.000 0.316 119 V C -2.194 173.903 176.094 0.004 0.000 1.104 119 V CA -2.080 60.211 62.300 -0.015 0.000 1.006 119 V CB 1.992 33.786 31.823 -0.049 0.000 1.058 119 V HN 0.469 nan 8.190 nan 0.000 0.440 120 P HA 0.221 nan 4.420 nan 0.000 0.277 120 P C -0.719 176.365 177.300 -0.360 0.000 1.240 120 P CA 0.004 63.044 63.100 -0.100 0.000 0.798 120 P CB 0.353 32.009 31.700 -0.074 0.000 0.979 121 H N 3.461 122.219 119.070 -0.520 0.000 3.001 121 H HA 0.070 4.623 4.556 -0.004 0.000 0.334 121 H C -1.530 173.620 175.328 -0.296 0.000 1.034 121 H CA -0.560 55.130 56.048 -0.596 0.000 1.420 121 H CB 0.244 29.831 29.762 -0.291 0.000 1.405 121 H HN 0.235 nan 8.280 nan 0.000 0.593 122 P HA 0.087 nan 4.420 nan 0.000 0.240 122 P C -0.539 176.439 177.300 -0.537 0.000 1.854 122 P CA 0.035 62.515 63.100 -1.033 0.000 1.081 122 P CB 0.192 31.416 31.700 -0.794 0.000 1.646 123 Q N -0.928 118.578 119.800 -0.490 0.000 2.320 123 Q HA 0.043 4.381 4.340 -0.003 0.000 0.201 123 Q C 0.024 175.910 176.000 -0.189 0.000 0.910 123 Q CA 0.008 55.645 55.803 -0.276 0.000 0.946 123 Q CB -0.294 28.324 28.738 -0.200 0.000 1.062 123 Q HN 0.629 nan 8.270 nan 0.000 0.503 124 H N 1.103 120.113 119.070 -0.100 0.000 2.707 124 H HA 0.013 4.567 4.556 -0.003 0.000 0.359 124 H C -1.317 173.963 175.328 -0.080 0.000 1.113 124 H CA -1.919 54.069 56.048 -0.100 0.000 1.422 124 H CB 0.634 30.367 29.762 -0.048 0.000 1.443 124 H HN -0.019 nan 8.280 nan 0.000 0.591 125 P HA -0.092 nan 4.420 nan 0.000 0.221 125 P C 1.123 178.481 177.300 0.097 0.000 1.150 125 P CA 1.241 64.377 63.100 0.060 0.000 0.800 125 P CB 0.197 31.922 31.700 0.042 0.000 0.787 126 G N -0.339 108.457 108.800 -0.007 0.000 3.371 126 G HA2 -0.003 3.955 3.960 -0.003 0.000 0.248 126 G HA3 -0.003 3.955 3.960 -0.003 0.000 0.248 126 G C -0.072 174.526 174.900 -0.503 0.000 1.161 126 G CA -0.126 44.771 45.100 -0.339 0.000 0.796 126 G HN 0.076 nan 8.290 nan 0.000 0.539 127 D N 1.179 121.533 120.400 -0.077 0.000 2.455 127 D HA 0.123 4.761 4.640 -0.003 0.000 0.234 127 D C 0.508 176.965 176.300 0.262 0.000 1.224 127 D CA -0.325 53.737 54.000 0.104 0.000 0.999 127 D CB 0.332 41.155 40.800 0.038 0.000 1.072 127 D HN 0.092 nan 8.370 nan 0.000 0.514 128 F N 0.881 121.031 119.950 0.334 0.000 2.710 128 F HA 0.174 4.698 4.527 -0.005 0.000 0.298 128 F C 2.030 177.917 175.800 0.145 0.000 1.137 128 F CA 0.197 58.372 58.000 0.292 0.000 1.444 128 F CB -0.646 38.619 39.000 0.440 0.000 1.111 128 F HN 0.399 nan 8.300 nan 0.000 0.580 129 G N 0.505 109.493 108.800 0.313 0.000 2.545 129 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.216 129 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.216 129 G C -0.570 174.334 174.900 0.006 0.000 1.314 129 G CA -0.634 44.525 45.100 0.099 0.000 0.906 129 G HN 0.349 nan 8.290 nan 0.000 0.563 130 N N -0.634 117.963 118.700 -0.171 0.000 2.492 130 N HA 0.709 5.447 4.740 -0.003 0.000 0.289 130 N C -0.934 174.284 175.510 -0.488 0.000 1.133 130 N CA -0.300 52.659 53.050 -0.151 0.000 0.961 130 N CB 1.044 39.479 38.487 -0.087 0.000 1.186 130 N HN 0.393 nan 8.380 nan 0.000 0.493 131 F N 0.416 120.285 119.950 -0.134 0.000 2.556 131 F HA 0.546 5.074 4.527 0.001 0.000 0.314 131 F C -0.067 175.643 175.800 -0.150 0.000 1.106 131 F CA -1.112 56.790 58.000 -0.164 0.000 0.911 131 F CB 1.619 40.475 39.000 -0.240 0.000 1.190 131 F HN 0.365 nan 8.300 nan 0.000 0.448 132 A N 2.815 125.648 122.820 0.021 0.000 2.354 132 A HA 0.634 4.952 4.320 -0.003 0.000 0.281 132 A C -0.730 176.827 177.584 -0.045 0.000 1.174 132 A CA -0.441 51.581 52.037 -0.025 0.000 0.828 132 A CB 0.110 19.103 19.000 -0.012 0.000 1.099 132 A HN 0.543 nan 8.150 nan 0.000 0.516 133 V N 4.192 124.026 119.914 -0.134 0.000 2.427 133 V HA 0.496 4.614 4.120 -0.003 0.000 0.286 133 V C 0.276 176.319 176.094 -0.084 0.000 1.034 133 V CA -0.344 61.847 62.300 -0.182 0.000 0.893 133 V CB 1.127 32.659 31.823 -0.485 0.000 0.982 133 V HN 0.937 nan 8.190 nan 0.000 0.452 134 R N 2.778 123.264 120.500 -0.024 0.000 2.502 134 R HA 0.413 4.751 4.340 -0.003 0.000 0.300 134 R C -0.461 175.853 176.300 0.023 0.000 0.984 134 R CA -0.724 55.375 56.100 -0.001 0.000 0.882 134 R CB 1.194 31.498 30.300 0.006 0.000 1.180 134 R HN 0.788 nan 8.270 nan 0.000 0.444 135 D N 2.051 122.466 120.400 0.025 0.000 2.751 135 D HA -0.194 4.444 4.640 -0.003 0.000 0.233 135 D C 0.854 177.195 176.300 0.068 0.000 1.149 135 D CA 2.156 56.179 54.000 0.038 0.000 0.682 135 D CB -0.868 39.948 40.800 0.027 0.000 1.068 135 D HN 1.017 nan 8.370 nan 0.000 0.429 136 G N -1.692 107.167 108.800 0.098 0.000 2.199 136 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.254 136 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.254 136 G C 0.264 175.318 174.900 0.257 0.000 0.982 136 G CA 0.835 46.043 45.100 0.181 0.000 0.632 136 G HN 1.587 nan 8.290 nan 0.000 0.529 137 S N -0.954 114.850 115.700 0.174 0.000 2.634 137 S HA 0.858 5.326 4.470 -0.003 0.000 0.296 137 S C -0.801 173.886 174.600 0.146 0.000 1.104 137 S CA -0.545 57.775 58.200 0.199 0.000 0.920 137 S CB 2.956 66.247 63.200 0.151 0.000 1.111 137 S HN 1.280 nan 8.310 nan 0.000 0.493 138 L N 1.372 122.700 121.223 0.175 0.000 2.410 138 L HA 0.776 5.114 4.340 -0.003 0.000 0.270 138 L C -2.237 174.742 176.870 0.182 0.000 0.983 138 L CA -0.475 54.440 54.840 0.125 0.000 0.822 138 L CB 1.743 43.849 42.059 0.078 0.000 1.285 138 L HN 0.983 nan 8.230 nan 0.000 0.409 139 W N 6.793 128.075 121.300 -0.029 0.000 3.089 139 W HA 0.603 5.259 4.660 -0.006 0.000 0.333 139 W C -1.394 175.127 176.519 0.003 0.000 1.053 139 W CA -0.536 56.769 57.345 -0.068 0.000 1.257 139 W CB 1.243 30.716 29.460 0.021 0.000 1.281 139 W HN 0.492 nan 8.180 nan 0.000 0.427 140 R N 4.654 125.063 120.500 -0.151 0.000 2.536 140 R HA 0.390 4.728 4.340 -0.003 0.000 0.269 140 R C -2.174 174.085 176.300 -0.069 0.000 1.113 140 R CA -0.768 55.394 56.100 0.103 0.000 0.948 140 R CB 0.692 31.155 30.300 0.271 0.000 1.237 140 R HN 0.440 nan 8.270 nan 0.000 0.441 141 Y N 2.320 122.709 120.300 0.149 0.000 2.320 141 Y HA 0.605 5.152 4.550 -0.005 0.000 0.324 141 Y C 0.593 176.652 175.900 0.266 0.000 1.190 141 Y CA -0.050 58.181 58.100 0.218 0.000 1.215 141 Y CB 1.565 40.127 38.460 0.169 0.000 1.221 141 Y HN 0.403 nan 8.280 nan 0.000 0.486 142 R N 1.235 122.022 120.500 0.479 0.000 2.725 142 R HA 0.867 5.205 4.340 -0.003 0.000 0.277 142 R C -1.591 174.897 176.300 0.313 0.000 0.987 142 R CA -0.663 55.649 56.100 0.354 0.000 0.901 142 R CB 1.615 32.127 30.300 0.354 0.000 1.207 142 R HN 0.782 nan 8.270 nan 0.000 0.463 143 A N 0.646 123.599 122.820 0.221 0.000 2.435 143 A HA 0.673 4.991 4.320 -0.003 0.000 0.296 143 A C 0.283 177.947 177.584 0.134 0.000 1.147 143 A CA -0.338 51.806 52.037 0.178 0.000 0.775 143 A CB 1.521 20.611 19.000 0.150 0.000 1.340 143 A HN 1.051 nan 8.150 nan 0.000 0.427 144 G N -0.737 108.129 108.800 0.110 0.000 2.160 144 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.251 144 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.251 144 G C 0.084 175.050 174.900 0.110 0.000 1.008 144 G CA 0.452 45.606 45.100 0.090 0.000 0.724 144 G HN 0.848 nan 8.290 nan 0.000 0.514 145 L N -0.456 120.850 121.223 0.138 0.000 2.461 145 L HA 0.437 4.775 4.340 -0.003 0.000 0.272 145 L C 1.938 178.910 176.870 0.170 0.000 1.197 145 L CA 0.166 55.121 54.840 0.191 0.000 0.836 145 L CB 0.733 42.922 42.059 0.218 0.000 1.105 145 L HN 0.212 nan 8.230 nan 0.000 0.477 146 A N 2.197 125.135 122.820 0.197 0.000 2.123 146 A HA 0.290 4.608 4.320 -0.003 0.000 0.214 146 A C 1.113 178.786 177.584 0.148 0.000 1.152 146 A CA 0.726 52.848 52.037 0.142 0.000 0.728 146 A CB -0.201 18.869 19.000 0.117 0.000 0.814 146 A HN 0.770 nan 8.150 nan 0.000 0.464 147 A N -0.681 122.262 122.820 0.206 0.000 2.296 147 A HA 0.613 4.931 4.320 -0.003 0.000 0.264 147 A C 0.379 178.015 177.584 0.087 0.000 1.097 147 A CA 0.299 52.437 52.037 0.168 0.000 0.811 147 A CB 0.414 19.549 19.000 0.226 0.000 1.072 147 A HN 0.487 nan 8.150 nan 0.000 0.495 148 S N -1.188 114.546 115.700 0.057 0.000 2.569 148 S HA 0.554 5.022 4.470 -0.003 0.000 0.280 148 S C 0.170 174.748 174.600 -0.037 0.000 1.111 148 S CA -0.642 57.565 58.200 0.011 0.000 0.887 148 S CB 0.962 64.184 63.200 0.037 0.000 1.095 148 S HN 0.553 nan 8.310 nan 0.000 0.476 149 L N 2.049 123.234 121.223 -0.062 0.000 2.607 149 L HA 0.468 4.806 4.340 -0.003 0.000 0.228 149 L C 0.733 177.582 176.870 -0.036 0.000 1.123 149 L CA 0.064 54.863 54.840 -0.068 0.000 0.890 149 L CB -0.026 41.987 42.059 -0.077 0.000 1.103 149 L HN 0.622 nan 8.230 nan 0.000 0.468 150 A N -0.666 122.140 122.820 -0.024 0.000 2.430 150 A HA 0.808 5.126 4.320 -0.003 0.000 0.300 150 A C 0.208 177.784 177.584 -0.014 0.000 1.124 150 A CA 0.052 52.077 52.037 -0.020 0.000 0.766 150 A CB 1.205 20.188 19.000 -0.029 0.000 1.328 150 A HN 0.210 nan 8.150 nan 0.000 0.424 151 G N 0.165 108.952 108.800 -0.022 0.000 2.725 151 G HA2 -0.034 3.924 3.960 -0.003 0.000 0.220 151 G HA3 -0.034 3.924 3.960 -0.003 0.000 0.220 151 G C -1.751 173.128 174.900 -0.036 0.000 1.357 151 G CA -0.044 45.029 45.100 -0.045 0.000 0.866 151 G HN 0.700 nan 8.290 nan 0.000 0.548 152 P HA 0.029 nan 4.420 nan 0.000 0.220 152 P C 0.871 178.256 177.300 0.141 0.000 1.148 152 P CA 1.591 64.664 63.100 -0.046 0.000 0.803 152 P CB -0.137 31.453 31.700 -0.182 0.000 0.782 153 H N -1.553 117.576 119.070 0.099 0.000 2.524 153 H HA 0.282 4.836 4.556 -0.003 0.000 0.299 153 H C 0.453 175.901 175.328 0.200 0.000 1.074 153 H CA -0.649 55.518 56.048 0.199 0.000 1.115 153 H CB 0.136 29.966 29.762 0.114 0.000 1.522 153 H HN 0.017 nan 8.280 nan 0.000 0.543 154 S N 1.488 117.297 115.700 0.181 0.000 2.560 154 S HA 0.010 4.478 4.470 -0.003 0.000 0.284 154 S C 1.472 176.056 174.600 -0.027 0.000 1.327 154 S CA -0.567 57.668 58.200 0.059 0.000 1.055 154 S CB 0.320 63.525 63.200 0.009 0.000 0.868 154 S HN 0.586 nan 8.310 nan 0.000 0.506 155 I N 2.909 123.434 120.570 -0.075 0.000 3.793 155 I HA 0.328 4.496 4.170 -0.003 0.000 0.315 155 I C 0.057 176.088 176.117 -0.144 0.000 1.275 155 I CA -0.389 60.806 61.300 -0.175 0.000 1.214 155 I CB -0.024 37.891 38.000 -0.142 0.000 1.018 155 I HN 0.230 nan 8.210 nan 0.000 0.439 156 V N 3.807 123.664 119.914 -0.095 0.000 2.617 156 V HA 0.221 4.339 4.120 -0.003 0.000 0.304 156 V C 1.560 177.626 176.094 -0.047 0.000 1.040 156 V CA 1.350 63.622 62.300 -0.047 0.000 1.149 156 V CB -0.048 31.762 31.823 -0.022 0.000 0.914 156 V HN 0.791 nan 8.190 nan 0.000 0.487 157 G N 4.311 113.101 108.800 -0.016 0.000 2.199 157 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.254 157 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.254 157 G C 0.411 175.302 174.900 -0.016 0.000 0.982 157 G CA 0.404 45.499 45.100 -0.008 0.000 0.632 157 G HN 0.638 nan 8.290 nan 0.000 0.529 158 R N 0.157 120.620 120.500 -0.061 0.000 2.603 158 R HA 0.801 5.139 4.340 -0.003 0.000 0.231 158 R C 0.262 176.564 176.300 0.003 0.000 1.263 158 R CA -0.086 55.968 56.100 -0.077 0.000 1.102 158 R CB 0.655 30.804 30.300 -0.251 0.000 1.527 158 R HN 0.584 nan 8.270 nan 0.000 0.554 159 A N 0.586 123.424 122.820 0.030 0.000 2.350 159 A HA 0.525 4.843 4.320 -0.003 0.000 0.324 159 A C -0.732 176.920 177.584 0.114 0.000 1.118 159 A CA -0.641 51.439 52.037 0.072 0.000 0.783 159 A CB 1.451 20.489 19.000 0.065 0.000 1.236 159 A HN 0.313 nan 8.150 nan 0.000 0.457 160 V N 2.479 122.474 119.914 0.135 0.000 2.427 160 V HA 0.460 4.578 4.120 -0.003 0.000 0.286 160 V C -0.335 175.802 176.094 0.073 0.000 1.034 160 V CA -0.303 62.111 62.300 0.189 0.000 0.893 160 V CB 1.421 33.421 31.823 0.295 0.000 0.982 160 V HN 0.636 nan 8.190 nan 0.000 0.452 161 V N 5.613 125.555 119.914 0.046 0.000 2.540 161 V HA 0.468 4.586 4.120 -0.003 0.000 0.302 161 V C -0.276 175.756 176.094 -0.104 0.000 1.035 161 V CA -0.651 61.564 62.300 -0.142 0.000 0.873 161 V CB 2.087 33.612 31.823 -0.497 0.000 0.992 161 V HN 0.582 nan 8.190 nan 0.000 0.428 162 V N 4.844 124.672 119.914 -0.142 0.000 2.394 162 V HA 0.465 4.583 4.120 -0.003 0.000 0.282 162 V C -0.077 175.946 176.094 -0.118 0.000 1.031 162 V CA -0.591 61.678 62.300 -0.051 0.000 0.881 162 V CB 1.107 32.937 31.823 0.012 0.000 0.982 162 V HN 0.803 nan 8.190 nan 0.000 0.451 163 H N 2.758 121.869 119.070 0.069 0.000 2.544 163 H HA 0.448 5.002 4.556 -0.003 0.000 0.342 163 H C 0.951 176.360 175.328 0.136 0.000 1.185 163 H CA -0.067 56.039 56.048 0.097 0.000 1.264 163 H CB 2.215 32.043 29.762 0.111 0.000 1.607 163 H HN 0.651 nan 8.280 nan 0.000 0.550 164 A N 2.000 124.978 122.820 0.263 0.000 2.066 164 A HA 0.110 4.428 4.320 -0.003 0.000 0.218 164 A C 1.297 178.981 177.584 0.167 0.000 1.157 164 A CA 1.192 53.352 52.037 0.205 0.000 0.670 164 A CB -0.189 18.901 19.000 0.149 0.000 0.804 164 A HN 0.667 nan 8.150 nan 0.000 0.453 165 G N -1.258 107.640 108.800 0.163 0.000 2.788 165 G HA2 0.498 4.456 3.960 -0.003 0.000 0.293 165 G HA3 0.498 4.456 3.960 -0.003 0.000 0.293 165 G C -0.911 174.037 174.900 0.080 0.000 1.305 165 G CA -0.459 44.700 45.100 0.099 0.000 1.005 165 G HN 0.253 nan 8.290 nan 0.000 0.496 166 E N -0.207 120.023 120.200 0.050 0.000 2.301 166 E HA 0.179 4.527 4.350 -0.003 0.000 0.275 166 E C -0.975 175.657 176.600 0.054 0.000 1.030 166 E CA -0.558 55.868 56.400 0.043 0.000 0.852 166 E CB 1.060 30.775 29.700 0.024 0.000 1.060 166 E HN 0.299 nan 8.360 nan 0.000 0.401 167 D N 2.753 123.202 120.400 0.083 0.000 2.295 167 D HA -0.021 4.617 4.640 -0.003 0.000 0.248 167 D C 0.004 176.370 176.300 0.110 0.000 1.154 167 D CA -0.294 53.791 54.000 0.142 0.000 0.857 167 D CB 1.064 42.020 40.800 0.261 0.000 1.117 167 D HN 0.504 nan 8.370 nan 0.000 0.468 168 D N 3.762 124.218 120.400 0.094 0.000 2.340 168 D HA -0.056 4.582 4.640 -0.003 0.000 0.220 168 D C 1.197 177.544 176.300 0.079 0.000 1.039 168 D CA -0.138 53.901 54.000 0.064 0.000 0.866 168 D CB -0.489 40.333 40.800 0.037 0.000 0.913 168 D HN 0.540 nan 8.370 nan 0.000 0.523 169 L N -0.779 120.530 121.223 0.143 0.000 3.843 169 L HA -0.233 4.105 4.340 -0.003 0.000 0.411 169 L C 1.256 178.153 176.870 0.045 0.000 1.205 169 L CA 0.265 55.155 54.840 0.082 0.000 0.945 169 L CB -2.005 40.064 42.059 0.017 0.000 1.929 169 L HN 0.459 nan 8.230 nan 0.000 0.934 170 G N -0.804 108.066 108.800 0.118 0.000 2.143 170 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.249 170 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.249 170 G C 0.722 175.633 174.900 0.019 0.000 0.981 170 G CA 0.352 45.489 45.100 0.061 0.000 0.665 170 G HN 0.409 nan 8.290 nan 0.000 0.528 171 R N 0.350 120.862 120.500 0.020 0.000 2.432 171 R HA 0.272 4.610 4.340 -0.003 0.000 0.260 171 R C 1.385 177.688 176.300 0.005 0.000 0.935 171 R CA 0.511 56.614 56.100 0.006 0.000 1.080 171 R CB 0.637 30.939 30.300 0.003 0.000 1.155 171 R HN 0.418 nan 8.270 nan 0.000 0.531 172 G N -0.975 107.830 108.800 0.007 0.000 2.528 172 G HA2 0.338 4.296 3.960 -0.003 0.000 0.289 172 G HA3 0.338 4.296 3.960 -0.003 0.000 0.289 172 G C 0.404 175.302 174.900 -0.003 0.000 1.192 172 G CA -0.377 44.724 45.100 0.002 0.000 0.921 172 G HN 0.149 nan 8.290 nan 0.000 0.512 173 G N -0.093 108.705 108.800 -0.004 0.000 3.678 173 G HA2 0.372 4.330 3.960 -0.003 0.000 0.287 173 G HA3 0.372 4.330 3.960 -0.003 0.000 0.287 173 G C 0.138 175.033 174.900 -0.008 0.000 1.280 173 G CA -0.353 44.744 45.100 -0.005 0.000 1.118 173 G HN 0.779 nan 8.290 nan 0.000 0.563 174 N N -2.090 116.603 118.700 -0.011 0.000 2.774 174 N HA 0.226 4.964 4.740 -0.003 0.000 0.264 174 N C 0.675 176.173 175.510 -0.020 0.000 1.415 174 N CA -1.101 51.940 53.050 -0.014 0.000 0.815 174 N CB 1.040 39.519 38.487 -0.014 0.000 1.514 174 N HN -0.133 nan 8.380 nan 0.000 0.523 175 Q N 0.377 120.163 119.800 -0.022 0.000 2.124 175 Q HA 0.076 4.414 4.340 -0.003 0.000 0.202 175 Q C 1.679 177.652 176.000 -0.045 0.000 0.977 175 Q CA 2.505 58.291 55.803 -0.029 0.000 0.850 175 Q CB -0.793 27.929 28.738 -0.026 0.000 0.901 175 Q HN 0.764 nan 8.270 nan 0.000 0.429 176 A N -0.436 122.354 122.820 -0.050 0.000 1.986 176 A HA -0.240 4.078 4.320 -0.003 0.000 0.220 176 A C 2.286 179.808 177.584 -0.104 0.000 1.171 176 A CA 1.918 53.907 52.037 -0.080 0.000 0.640 176 A CB -1.207 17.754 19.000 -0.064 0.000 0.811 176 A HN 0.481 nan 8.150 nan 0.000 0.451 177 S N -0.344 115.319 115.700 -0.062 0.000 2.374 177 S HA -0.169 4.299 4.470 -0.003 0.000 0.227 177 S C 1.737 176.323 174.600 -0.023 0.000 1.037 177 S CA 2.111 60.286 58.200 -0.041 0.000 1.024 177 S CB -0.670 62.524 63.200 -0.009 0.000 0.861 177 S HN 1.076 nan 8.310 nan 0.000 0.456 178 V N -1.262 118.637 119.914 -0.025 0.000 3.646 178 V HA 0.343 4.462 4.120 -0.003 0.000 0.277 178 V C 1.448 177.532 176.094 -0.017 0.000 1.274 178 V CA 0.526 62.825 62.300 -0.001 0.000 1.164 178 V CB -0.357 31.457 31.823 -0.014 0.000 0.926 178 V HN 0.258 nan 8.190 nan 0.000 0.442 179 E N 2.640 122.774 120.200 -0.110 0.000 2.288 179 E HA 0.105 4.453 4.350 -0.003 0.000 0.200 179 E C 1.086 177.382 176.600 -0.506 0.000 0.880 179 E CA 1.332 57.624 56.400 -0.179 0.000 0.971 179 E CB 0.093 29.689 29.700 -0.174 0.000 0.954 179 E HN 0.865 nan 8.360 nan 0.000 0.489 180 N N -1.570 116.723 118.700 -0.678 0.000 2.081 180 N HA 0.141 4.879 4.740 -0.003 0.000 0.230 180 N C 0.922 175.940 175.510 -0.820 0.000 1.351 180 N CA 0.553 52.985 53.050 -1.031 0.000 0.840 180 N CB 0.905 39.018 38.487 -0.622 0.000 1.189 180 N HN 0.124 nan 8.380 nan 0.000 0.503 181 G N 1.268 109.703 108.800 -0.609 0.000 2.153 181 G HA2 -0.372 3.586 3.960 -0.003 0.000 0.252 181 G HA3 -0.372 3.586 3.960 -0.003 0.000 0.252 181 G C 0.142 174.990 174.900 -0.087 0.000 0.994 181 G CA 0.122 45.103 45.100 -0.199 0.000 0.698 181 G HN 0.448 nan 8.290 nan 0.000 0.521 182 N N -2.143 116.487 118.700 -0.116 0.000 2.725 182 N HA -0.270 4.468 4.740 -0.003 0.000 0.249 182 N C 1.452 176.942 175.510 -0.032 0.000 1.103 182 N CA 1.511 54.529 53.050 -0.054 0.000 0.707 182 N CB -1.336 37.138 38.487 -0.022 0.000 1.043 182 N HN 1.562 nan 8.380 nan 0.000 0.553 183 A N -0.166 122.607 122.820 -0.079 0.000 2.209 183 A HA 0.399 4.717 4.320 -0.003 0.000 0.212 183 A C 1.593 179.183 177.584 0.009 0.000 1.158 183 A CA 1.795 53.782 52.037 -0.084 0.000 0.742 183 A CB -0.213 18.629 19.000 -0.263 0.000 0.790 183 A HN 1.224 nan 8.150 nan 0.000 0.472 184 G N -0.679 108.154 108.800 0.055 0.000 2.553 184 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.242 184 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.242 184 G C -0.123 174.946 174.900 0.281 0.000 1.277 184 G CA -0.135 45.049 45.100 0.139 0.000 0.910 184 G HN 0.704 nan 8.290 nan 0.000 0.576 185 R N 0.242 120.864 120.500 0.203 0.000 2.694 185 R HA 0.383 4.721 4.340 -0.003 0.000 0.268 185 R C 0.546 176.932 176.300 0.143 0.000 1.061 185 R CA -0.074 56.120 56.100 0.157 0.000 1.133 185 R CB 0.365 30.719 30.300 0.089 0.000 1.020 185 R HN 0.484 nan 8.270 nan 0.000 0.475 186 R N 2.773 123.283 120.500 0.016 0.000 2.196 186 R HA 0.112 4.450 4.340 -0.003 0.000 0.340 186 R C 0.808 177.039 176.300 -0.116 0.000 1.043 186 R CA -0.181 55.809 56.100 -0.183 0.000 0.883 186 R CB 0.562 30.737 30.300 -0.208 0.000 1.078 186 R HN 0.530 nan 8.270 nan 0.000 0.462 187 L N 1.513 122.666 121.223 -0.117 0.000 2.168 187 L HA 0.231 4.569 4.340 -0.003 0.000 0.203 187 L C 0.751 177.554 176.870 -0.113 0.000 1.078 187 L CA 0.592 55.382 54.840 -0.085 0.000 0.780 187 L CB 0.150 42.172 42.059 -0.061 0.000 0.939 187 L HN 0.628 nan 8.230 nan 0.000 0.451 188 A N -1.323 121.418 122.820 -0.132 0.000 2.604 188 A HA 0.613 4.931 4.320 -0.003 0.000 0.295 188 A C -1.155 176.362 177.584 -0.112 0.000 1.067 188 A CA -0.525 51.442 52.037 -0.117 0.000 0.683 188 A CB 1.140 20.062 19.000 -0.131 0.000 1.281 188 A HN 0.270 nan 8.150 nan 0.000 0.407 189 c N -1.038 117.512 118.600 -0.083 0.000 3.284 189 c HA 0.960 5.528 4.570 -0.003 0.000 0.348 189 c C -0.435 173.637 174.090 -0.031 0.000 1.448 189 c CA -0.552 55.739 56.329 -0.064 0.000 1.223 189 c CB 0.694 43.151 42.510 -0.088 0.000 1.588 189 c HN 2.375 nan 8.230 nan 0.000 0.451 190 c N -0.646 117.952 118.600 -0.003 0.000 3.292 190 c HA 0.789 5.357 4.570 -0.003 0.000 0.338 190 c C -0.973 173.141 174.090 0.040 0.000 1.323 190 c CA -0.586 55.752 56.329 0.015 0.000 1.232 190 c CB 0.380 42.900 42.510 0.017 0.000 1.517 190 c HN 1.136 nan 8.230 nan 0.000 0.470 191 V N 1.855 121.793 119.914 0.040 0.000 2.439 191 V HA 0.450 4.568 4.120 -0.003 0.000 0.282 191 V C 0.254 176.390 176.094 0.070 0.000 1.039 191 V CA -0.280 62.051 62.300 0.051 0.000 0.913 191 V CB 1.493 33.338 31.823 0.036 0.000 0.983 191 V HN 0.788 nan 8.190 nan 0.000 0.460 192 V N 4.727 124.694 119.914 0.087 0.000 2.439 192 V HA 0.446 4.564 4.120 -0.003 0.000 0.271 192 V C 0.956 177.101 176.094 0.085 0.000 1.040 192 V CA 0.202 62.579 62.300 0.128 0.000 1.002 192 V CB 0.823 32.718 31.823 0.120 0.000 1.000 192 V HN 0.996 nan 8.190 nan 0.000 0.477 193 G N 3.780 112.638 108.800 0.096 0.000 2.388 193 G HA2 0.545 4.503 3.960 -0.003 0.000 0.330 193 G HA3 0.545 4.503 3.960 -0.003 0.000 0.330 193 G C -0.566 174.384 174.900 0.082 0.000 1.142 193 G CA -0.623 44.520 45.100 0.071 0.000 0.908 193 G HN 0.543 nan 8.290 nan 0.000 0.473 194 V N 0.742 120.693 119.914 0.061 0.000 2.599 194 V HA 0.310 4.428 4.120 -0.003 0.000 0.300 194 V C 0.954 177.088 176.094 0.068 0.000 1.034 194 V CA -0.218 62.121 62.300 0.064 0.000 1.115 194 V CB -0.341 31.509 31.823 0.044 0.000 0.934 194 V HN 1.050 nan 8.190 nan 0.000 0.485 195 C N 3.023 122.376 119.300 0.088 0.000 3.236 195 C HA 0.954 5.412 4.460 -0.003 0.000 0.312 195 C C 0.583 175.606 174.990 0.056 0.000 1.374 195 C CA -0.297 58.762 59.018 0.068 0.000 1.455 195 C CB 1.078 28.860 27.740 0.070 0.000 1.834 195 C HN 1.044 nan 8.230 nan 0.000 0.460 196 G N 0.444 109.243 108.800 -0.001 0.000 2.621 196 G HA2 0.540 4.498 3.960 -0.003 0.000 0.271 196 G HA3 0.540 4.498 3.960 -0.003 0.000 0.271 196 G C -1.319 173.426 174.900 -0.258 0.000 1.236 196 G CA -0.564 44.495 45.100 -0.069 0.000 0.958 196 G HN 0.734 nan 8.290 nan 0.000 0.512 197 P HA -0.013 nan 4.420 nan 0.000 0.229 197 P C 1.847 178.980 177.300 -0.279 0.000 1.160 197 P CA 1.099 63.754 63.100 -0.741 0.000 0.777 197 P CB 0.003 31.459 31.700 -0.407 0.000 0.814 198 G N 1.153 109.869 108.800 -0.140 0.000 2.476 198 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.218 198 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.218 198 G C 1.608 176.496 174.900 -0.018 0.000 1.164 198 G CA 0.629 45.697 45.100 -0.053 0.000 0.768 198 G HN 0.237 nan 8.290 nan 0.000 0.560 199 L N -1.075 120.145 121.223 -0.005 0.000 2.017 199 L HA -0.075 4.263 4.340 -0.003 0.000 0.208 199 L C 2.712 179.601 176.870 0.032 0.000 1.073 199 L CA 1.314 56.161 54.840 0.012 0.000 0.745 199 L CB -0.373 41.707 42.059 0.035 0.000 0.894 199 L HN 0.465 nan 8.230 nan 0.000 0.432 200 W N 1.434 122.685 121.300 -0.081 0.000 2.379 200 W HA -0.180 4.477 4.660 -0.004 0.000 0.307 200 W C 2.215 178.706 176.519 -0.047 0.000 1.200 200 W CA 1.722 59.044 57.345 -0.040 0.000 1.297 200 W CB -0.070 29.448 29.460 0.097 0.000 1.140 200 W HN 0.245 nan 8.180 nan 0.000 0.507 201 E N -0.083 120.230 120.200 0.188 0.000 2.058 201 E HA -0.243 4.105 4.350 -0.003 0.000 0.194 201 E C 2.248 178.834 176.600 -0.023 0.000 0.997 201 E CA 1.545 57.999 56.400 0.090 0.000 0.801 201 E CB -0.312 29.427 29.700 0.065 0.000 0.746 201 E HN 0.257 nan 8.360 nan 0.000 0.450 202 R N 0.348 120.822 120.500 -0.043 0.000 2.092 202 R HA -0.147 4.191 4.340 -0.003 0.000 0.231 202 R C 2.429 178.661 176.300 -0.114 0.000 1.119 202 R CA 1.228 57.291 56.100 -0.061 0.000 0.970 202 R CB -0.189 30.084 30.300 -0.045 0.000 0.864 202 R HN 0.062 nan 8.270 nan 0.000 0.440 203 Q N 0.923 120.598 119.800 -0.208 0.000 2.084 203 Q HA -0.067 4.271 4.340 -0.003 0.000 0.202 203 Q C 1.860 177.678 176.000 -0.304 0.000 0.978 203 Q CA 2.036 57.630 55.803 -0.348 0.000 0.844 203 Q CB -0.207 28.116 28.738 -0.692 0.000 0.898 203 Q HN 0.319 nan 8.270 nan 0.000 0.426 204 A N -0.459 122.175 122.820 -0.311 0.000 1.968 204 A HA 0.044 4.362 4.320 -0.003 0.000 0.217 204 A C 0.151 177.677 177.584 -0.097 0.000 1.169 204 A CA 1.059 52.964 52.037 -0.220 0.000 0.638 204 A CB 0.005 18.867 19.000 -0.230 0.000 0.812 204 A HN 0.358 nan 8.150 nan 0.000 0.446 205 R N 0.000 120.456 120.500 -0.073 0.000 2.786 205 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 205 R CA 0.000 56.078 56.100 -0.036 0.000 0.921 205 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535