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 2aqp_1_B DATA FIRST_RESID 32 DATA SEQUENCE ASIEVKVQQL DPVNGNKDVG TVTITESNYG LVFTPDLQGL SAGLHGFHIH DATA SEQUENCE ENPScEPKEK EGKLTAGLGA GGHWDPKGAK QHGYPWQDDA HLGDLPALTV DATA SEQUENCE LHDGTATNPV LAPRLKHLDD VRGHSIMIHT GGDNHSDHPA PLGGGGPRMA DATA SEQUENCE cGVIK 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 32 A HA 0.000 nan 4.320 nan 0.000 0.244 32 A C 0.000 177.573 177.584 -0.018 0.000 1.274 32 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 32 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 33 S N 0.626 116.314 115.700 -0.021 0.000 2.565 33 S HA 0.837 5.351 4.470 0.073 0.000 0.269 33 S C -1.154 173.426 174.600 -0.035 0.000 1.153 33 S CA -0.703 57.475 58.200 -0.035 0.000 0.835 33 S CB 1.045 64.227 63.200 -0.031 0.000 1.122 33 S HN 1.056 nan 8.310 nan 0.000 0.462 34 I N 1.201 121.741 120.570 -0.050 0.000 2.389 34 I HA 0.432 4.646 4.170 0.073 0.000 0.288 34 I C -0.150 175.949 176.117 -0.030 0.000 0.999 34 I CA -0.337 60.939 61.300 -0.039 0.000 1.129 34 I CB 1.841 39.813 38.000 -0.046 0.000 1.288 34 I HN 0.766 nan 8.210 nan 0.000 0.444 35 E N 6.030 126.221 120.200 -0.015 0.000 2.081 35 E HA 0.387 4.781 4.350 0.073 0.000 0.281 35 E C -1.302 175.302 176.600 0.006 0.000 0.986 35 E CA -0.529 55.871 56.400 -0.001 0.000 0.796 35 E CB 1.255 30.955 29.700 -0.000 0.000 1.085 35 E HN 0.341 nan 8.360 nan 0.000 0.398 36 V N 5.585 125.513 119.914 0.023 0.000 2.370 36 V HA 0.184 4.348 4.120 0.073 0.000 0.279 36 V C 0.228 176.341 176.094 0.031 0.000 1.029 36 V CA -0.704 61.614 62.300 0.029 0.000 0.870 36 V CB 1.313 33.170 31.823 0.056 0.000 0.984 36 V HN 0.579 nan 8.190 nan 0.000 0.451 37 K N 4.184 124.593 120.400 0.016 0.000 2.339 37 K HA 0.485 4.849 4.320 0.073 0.000 0.286 37 K C -1.018 175.589 176.600 0.011 0.000 1.050 37 K CA -0.237 56.057 56.287 0.011 0.000 0.956 37 K CB 0.984 33.484 32.500 0.001 0.000 0.990 37 K HN 0.510 nan 8.250 nan 0.000 0.475 38 V N 4.730 124.652 119.914 0.012 0.000 2.555 38 V HA 0.286 4.450 4.120 0.073 0.000 0.302 38 V C -0.590 175.497 176.094 -0.012 0.000 1.038 38 V CA -0.814 61.489 62.300 0.005 0.000 0.887 38 V CB 1.736 33.572 31.823 0.021 0.000 0.991 38 V HN 0.830 nan 8.190 nan 0.000 0.434 39 Q N 2.242 122.028 119.800 -0.024 0.000 2.365 39 Q HA 0.452 4.836 4.340 0.073 0.000 0.269 39 Q C -0.815 175.157 176.000 -0.047 0.000 1.061 39 Q CA -0.670 55.114 55.803 -0.032 0.000 0.816 39 Q CB 2.894 31.614 28.738 -0.030 0.000 1.325 39 Q HN 0.733 nan 8.270 nan 0.000 0.446 40 Q N 2.501 122.271 119.800 -0.049 0.000 2.311 40 Q HA 0.187 4.571 4.340 0.073 0.000 0.272 40 Q C -1.141 174.828 176.000 -0.051 0.000 1.012 40 Q CA -0.000 55.768 55.803 -0.058 0.000 0.891 40 Q CB 0.516 29.221 28.738 -0.054 0.000 1.201 40 Q HN 0.525 nan 8.270 nan 0.000 0.391 41 L N 4.024 125.212 121.223 -0.058 0.000 2.276 41 L HA 0.374 4.758 4.340 0.073 0.000 0.286 41 L C -0.340 176.506 176.870 -0.039 0.000 1.061 41 L CA -0.318 54.492 54.840 -0.050 0.000 0.807 41 L CB 1.034 43.055 42.059 -0.063 0.000 1.177 41 L HN 0.653 nan 8.230 nan 0.000 0.429 42 D N 4.775 125.157 120.400 -0.031 0.000 2.337 42 D HA 0.223 4.907 4.640 0.073 0.000 0.238 42 D C -2.153 174.135 176.300 -0.019 0.000 1.331 42 D CA -1.316 52.670 54.000 -0.023 0.000 0.967 42 D CB 2.061 42.848 40.800 -0.021 0.000 1.382 42 D HN 0.097 nan 8.370 nan 0.000 0.549 43 P HA -0.033 nan 4.420 nan 0.000 0.230 43 P C 1.313 178.606 177.300 -0.011 0.000 1.158 43 P CA 0.372 63.464 63.100 -0.014 0.000 0.769 43 P CB 0.768 32.461 31.700 -0.013 0.000 0.807 44 V N -0.364 119.543 119.914 -0.011 0.000 2.490 44 V HA -0.022 4.142 4.120 0.073 0.000 0.238 44 V C 1.514 177.603 176.094 -0.009 0.000 1.056 44 V CA 1.726 64.021 62.300 -0.008 0.000 1.075 44 V CB -1.043 30.775 31.823 -0.007 0.000 0.746 44 V HN 0.063 nan 8.190 nan 0.000 0.479 45 N N -0.061 118.633 118.700 -0.010 0.000 2.299 45 N HA 0.415 5.199 4.740 0.073 0.000 0.187 45 N C 0.452 175.955 175.510 -0.011 0.000 1.099 45 N CA 0.724 53.768 53.050 -0.010 0.000 0.867 45 N CB 0.841 39.323 38.487 -0.010 0.000 0.974 45 N HN 0.545 nan 8.380 nan 0.000 0.477 46 G N 0.621 109.413 108.800 -0.013 0.000 2.906 46 G HA2 -0.180 3.824 3.960 0.073 0.000 0.686 46 G HA3 -0.180 3.824 3.960 0.073 0.000 0.686 46 G C -1.229 173.661 174.900 -0.017 0.000 1.170 46 G CA -1.068 44.024 45.100 -0.014 0.000 0.775 46 G HN 0.026 nan 8.290 nan 0.000 0.630 47 N N 0.491 119.180 118.700 -0.019 0.000 2.381 47 N HA 0.376 5.160 4.740 0.073 0.000 0.241 47 N C 0.324 175.821 175.510 -0.021 0.000 1.279 47 N CA 0.298 53.334 53.050 -0.023 0.000 0.896 47 N CB 1.024 39.496 38.487 -0.025 0.000 1.118 47 N HN 0.779 nan 8.380 nan 0.000 0.438 48 K N 0.898 121.283 120.400 -0.024 0.000 2.397 48 K HA 0.204 4.568 4.320 0.073 0.000 0.253 48 K C -1.394 175.192 176.600 -0.023 0.000 0.932 48 K CA -0.683 55.591 56.287 -0.022 0.000 0.795 48 K CB 1.073 33.560 32.500 -0.022 0.000 1.159 48 K HN 0.332 nan 8.250 nan 0.000 0.424 49 D N 2.776 123.165 120.400 -0.018 0.000 2.450 49 D HA -0.003 4.681 4.640 0.073 0.000 0.247 49 D C 0.798 177.087 176.300 -0.018 0.000 1.162 49 D CA 0.218 54.209 54.000 -0.016 0.000 0.879 49 D CB 1.315 42.108 40.800 -0.012 0.000 1.163 49 D HN 0.365 nan 8.370 nan 0.000 0.472 50 V N -0.079 119.823 119.914 -0.019 0.000 3.330 50 V HA 0.626 4.789 4.120 0.073 0.000 0.309 50 V C 0.834 176.919 176.094 -0.015 0.000 1.481 50 V CA 0.458 62.745 62.300 -0.022 0.000 1.068 50 V CB -0.019 31.783 31.823 -0.036 0.000 0.935 50 V HN 0.727 nan 8.190 nan 0.000 0.453 51 G N 1.096 109.891 108.800 -0.007 0.000 2.337 51 G HA2 0.258 4.262 3.960 0.073 0.000 0.197 51 G HA3 0.258 4.262 3.960 0.073 0.000 0.197 51 G C -0.210 174.696 174.900 0.011 0.000 1.238 51 G CA 0.300 45.401 45.100 0.001 0.000 1.119 51 G HN 1.444 nan 8.290 nan 0.000 0.514 52 T N -2.955 111.611 114.554 0.021 0.000 2.901 52 T HA 0.770 5.164 4.350 0.073 0.000 0.293 52 T C -0.925 173.814 174.700 0.064 0.000 1.084 52 T CA -0.322 61.800 62.100 0.037 0.000 1.008 52 T CB 2.181 71.067 68.868 0.030 0.000 1.170 52 T HN 1.502 nan 8.240 nan 0.000 0.509 53 V N 1.506 121.478 119.914 0.096 0.000 2.531 53 V HA 0.562 4.726 4.120 0.073 0.000 0.301 53 V C -0.144 176.013 176.094 0.105 0.000 1.034 53 V CA -0.658 61.734 62.300 0.154 0.000 0.865 53 V CB 1.929 33.928 31.823 0.293 0.000 0.995 53 V HN 1.153 nan 8.190 nan 0.000 0.424 54 T N 6.388 120.987 114.554 0.075 0.000 2.758 54 T HA 0.626 5.020 4.350 0.073 0.000 0.285 54 T C -0.182 174.483 174.700 -0.059 0.000 0.981 54 T CA -0.105 62.001 62.100 0.010 0.000 0.965 54 T CB 0.688 69.562 68.868 0.010 0.000 0.927 54 T HN 0.395 nan 8.240 nan 0.000 0.448 55 I N 4.090 124.573 120.570 -0.145 0.000 2.336 55 I HA 0.427 4.641 4.170 0.073 0.000 0.292 55 I C 0.778 176.767 176.117 -0.213 0.000 0.991 55 I CA -0.638 60.460 61.300 -0.337 0.000 1.227 55 I CB 1.280 39.005 38.000 -0.457 0.000 1.366 55 I HN 0.639 nan 8.210 nan 0.000 0.466 56 T N 1.201 115.635 114.554 -0.199 0.000 2.916 56 T HA 0.511 4.905 4.350 0.073 0.000 0.292 56 T C -0.551 174.093 174.700 -0.093 0.000 1.064 56 T CA -1.075 60.963 62.100 -0.104 0.000 1.011 56 T CB 1.821 70.658 68.868 -0.051 0.000 1.152 56 T HN 0.463 nan 8.240 nan 0.000 0.510 57 E N 1.113 121.282 120.200 -0.052 0.000 2.227 57 E HA 0.531 4.925 4.350 0.073 0.000 0.282 57 E C -0.144 176.446 176.600 -0.016 0.000 1.015 57 E CA -0.731 55.646 56.400 -0.039 0.000 0.823 57 E CB 1.336 31.018 29.700 -0.030 0.000 1.081 57 E HN 0.767 nan 8.360 nan 0.000 0.396 58 S N 2.142 117.840 115.700 -0.002 0.000 2.689 58 S HA 0.276 4.790 4.470 0.073 0.000 0.306 58 S C 0.556 175.128 174.600 -0.046 0.000 1.104 58 S CA -0.883 57.330 58.200 0.023 0.000 0.973 58 S CB 1.232 64.499 63.200 0.111 0.000 1.121 58 S HN 0.373 nan 8.310 nan 0.000 0.523 59 N N -0.125 118.504 118.700 -0.117 0.000 2.585 59 N HA 0.025 4.809 4.740 0.073 0.000 0.188 59 N C -0.102 175.026 175.510 -0.638 0.000 1.102 59 N CA 0.991 53.816 53.050 -0.375 0.000 0.920 59 N CB -0.532 37.647 38.487 -0.514 0.000 0.963 59 N HN 0.692 nan 8.380 nan 0.000 0.447 60 Y N -1.334 118.971 120.300 0.008 0.000 2.500 60 Y HA 0.455 5.011 4.550 0.011 0.000 0.246 60 Y C 1.410 177.327 175.900 0.029 0.000 1.146 60 Y CA 0.026 58.137 58.100 0.019 0.000 1.230 60 Y CB 0.668 39.145 38.460 0.028 0.000 1.214 60 Y HN -0.026 nan 8.280 nan 0.000 0.526 61 G N -0.065 108.786 108.800 0.085 0.000 2.331 61 G HA2 -0.049 3.955 3.960 0.073 0.000 0.402 61 G HA3 -0.049 3.955 3.960 0.073 0.000 0.402 61 G C -1.474 173.473 174.900 0.077 0.000 1.275 61 G CA -1.259 43.885 45.100 0.074 0.000 1.003 61 G HN -0.017 nan 8.290 nan 0.000 0.500 62 L N 0.137 121.419 121.223 0.099 0.000 2.380 62 L HA 0.511 4.895 4.340 0.073 0.000 0.273 62 L C 0.456 177.385 176.870 0.099 0.000 1.138 62 L CA -0.739 54.121 54.840 0.034 0.000 0.832 62 L CB 1.166 43.218 42.059 -0.012 0.000 1.124 62 L HN 0.383 nan 8.230 nan 0.000 0.454 63 V N 3.641 123.535 119.914 -0.033 0.000 2.435 63 V HA 0.346 4.510 4.120 0.073 0.000 0.290 63 V C -0.459 175.578 176.094 -0.095 0.000 1.030 63 V CA -0.378 61.965 62.300 0.072 0.000 0.881 63 V CB 1.510 33.378 31.823 0.074 0.000 0.983 63 V HN 0.347 nan 8.190 nan 0.000 0.445 64 F N 2.156 122.187 119.950 0.135 0.000 2.347 64 F HA 0.469 5.035 4.527 0.065 0.000 0.366 64 F C 0.686 176.589 175.800 0.173 0.000 1.107 64 F CA -0.434 57.670 58.000 0.173 0.000 1.058 64 F CB 1.623 40.782 39.000 0.263 0.000 1.236 64 F HN 0.323 nan 8.300 nan 0.000 0.456 65 T N 5.720 120.403 114.554 0.215 0.000 2.821 65 T HA 0.329 4.723 4.350 0.073 0.000 0.307 65 T C -2.607 172.172 174.700 0.132 0.000 1.034 65 T CA -1.498 60.692 62.100 0.150 0.000 0.953 65 T CB 1.068 69.985 68.868 0.082 0.000 0.968 65 T HN 0.186 nan 8.240 nan 0.000 0.462 66 P HA 0.394 nan 4.420 nan 0.000 0.282 66 P C -0.868 176.456 177.300 0.040 0.000 1.249 66 P CA -0.361 62.780 63.100 0.069 0.000 0.806 66 P CB 1.042 32.742 31.700 -0.001 0.000 0.984 67 D N 2.509 122.927 120.400 0.031 0.000 2.468 67 D HA 0.370 5.054 4.640 0.073 0.000 0.272 67 D C -1.051 175.254 176.300 0.008 0.000 1.221 67 D CA -0.177 53.834 54.000 0.018 0.000 0.860 67 D CB -0.388 40.423 40.800 0.020 0.000 1.190 67 D HN 0.184 nan 8.370 nan 0.000 0.509 68 L N 1.768 122.988 121.223 -0.004 0.000 2.333 68 L HA 0.671 5.055 4.340 0.073 0.000 0.269 68 L C -0.276 176.585 176.870 -0.016 0.000 1.010 68 L CA -0.966 53.865 54.840 -0.016 0.000 0.818 68 L CB 1.963 43.999 42.059 -0.038 0.000 1.306 68 L HN 0.210 nan 8.230 nan 0.000 0.430 69 Q N -0.336 119.453 119.800 -0.019 0.000 2.462 69 Q HA 0.695 5.079 4.340 0.073 0.000 0.285 69 Q C 0.043 176.030 176.000 -0.022 0.000 1.035 69 Q CA -0.238 55.556 55.803 -0.015 0.000 0.799 69 Q CB 1.742 30.476 28.738 -0.007 0.000 1.452 69 Q HN 0.750 nan 8.270 nan 0.000 0.404 70 G N -0.054 108.735 108.800 -0.018 0.000 2.143 70 G HA2 -0.217 3.787 3.960 0.073 0.000 0.249 70 G HA3 -0.217 3.787 3.960 0.073 0.000 0.249 70 G C -0.526 174.354 174.900 -0.034 0.000 0.981 70 G CA 0.281 45.368 45.100 -0.021 0.000 0.665 70 G HN 0.479 nan 8.290 nan 0.000 0.528 71 L N 0.579 121.775 121.223 -0.044 0.000 2.344 71 L HA 0.655 5.039 4.340 0.073 0.000 0.272 71 L C 1.207 178.055 176.870 -0.037 0.000 1.035 71 L CA -0.728 54.067 54.840 -0.075 0.000 0.807 71 L CB 1.703 43.679 42.059 -0.138 0.000 1.237 71 L HN 0.163 nan 8.230 nan 0.000 0.442 72 S N 1.242 116.924 115.700 -0.031 0.000 2.537 72 S HA 0.328 4.842 4.470 0.073 0.000 0.286 72 S C 0.206 174.899 174.600 0.155 0.000 1.299 72 S CA -0.775 57.455 58.200 0.049 0.000 1.067 72 S CB 0.526 63.772 63.200 0.075 0.000 0.864 72 S HN 0.606 nan 8.310 nan 0.000 0.494 73 A N 3.929 126.802 122.820 0.090 0.000 2.498 73 A HA 0.635 4.999 4.320 0.073 0.000 0.239 73 A C 0.969 178.591 177.584 0.064 0.000 1.068 73 A CA 0.426 52.507 52.037 0.073 0.000 0.766 73 A CB -0.574 18.401 19.000 -0.041 0.000 1.003 73 A HN 1.750 nan 8.150 nan 0.000 0.497 74 G N -0.494 108.324 108.800 0.030 0.000 2.369 74 G HA2 0.441 4.445 3.960 0.073 0.000 0.307 74 G HA3 0.441 4.445 3.960 0.073 0.000 0.307 74 G C -1.465 173.316 174.900 -0.198 0.000 1.327 74 G CA -0.431 44.576 45.100 -0.154 0.000 0.963 74 G HN 1.599 nan 8.290 nan 0.000 0.590 75 L N 1.628 122.692 121.223 -0.265 0.000 2.265 75 L HA 0.705 5.089 4.340 0.073 0.000 0.288 75 L C -0.248 176.435 176.870 -0.311 0.000 1.058 75 L CA -0.553 54.184 54.840 -0.172 0.000 0.809 75 L CB 0.419 42.438 42.059 -0.067 0.000 1.179 75 L HN 0.633 nan 8.230 nan 0.000 0.429 76 H N 3.512 122.567 119.070 -0.025 0.000 2.538 76 H HA 0.412 5.011 4.556 0.072 0.000 0.353 76 H C 0.020 175.345 175.328 -0.005 0.000 1.109 76 H CA -0.450 55.590 56.048 -0.013 0.000 1.192 76 H CB 1.804 31.546 29.762 -0.034 0.000 1.555 76 H HN 0.825 nan 8.280 nan 0.000 0.518 77 G N 1.561 110.438 108.800 0.129 0.000 2.414 77 G HA2 0.156 4.160 3.960 0.073 0.000 0.236 77 G HA3 0.156 4.160 3.960 0.073 0.000 0.236 77 G C -0.993 173.885 174.900 -0.036 0.000 1.293 77 G CA 0.208 45.316 45.100 0.013 0.000 0.869 77 G HN 0.355 nan 8.290 nan 0.000 0.556 78 F N 2.582 122.192 119.950 -0.566 0.000 2.671 78 F HA 0.504 5.075 4.527 0.073 0.000 0.332 78 F C -0.617 174.858 175.800 -0.543 0.000 1.189 78 F CA -1.209 56.537 58.000 -0.423 0.000 0.988 78 F CB 1.210 40.104 39.000 -0.176 0.000 1.258 78 F HN 0.659 nan 8.300 nan 0.000 0.471 79 H N 4.970 124.012 119.070 -0.046 0.000 2.961 79 H HA 0.584 5.183 4.556 0.071 0.000 0.371 79 H C -0.942 174.310 175.328 -0.128 0.000 1.190 79 H CA -1.193 54.751 56.048 -0.173 0.000 1.138 79 H CB 1.806 31.379 29.762 -0.316 0.000 1.816 79 H HN 0.221 nan 8.280 nan 0.000 0.551 80 I N 2.590 123.158 120.570 -0.004 0.000 2.441 80 I HA 0.105 4.319 4.170 0.073 0.000 0.287 80 I C 0.579 176.783 176.117 0.147 0.000 1.049 80 I CA 0.230 61.562 61.300 0.054 0.000 1.381 80 I CB -0.127 37.901 38.000 0.047 0.000 1.409 80 I HN 0.612 nan 8.210 nan 0.000 0.523 81 H N 4.599 123.676 119.070 0.011 0.000 2.595 81 H HA 0.199 4.799 4.556 0.073 0.000 0.346 81 H C 0.744 176.117 175.328 0.075 0.000 1.181 81 H CA -0.582 55.508 56.048 0.070 0.000 1.242 81 H CB 2.105 31.908 29.762 0.069 0.000 1.652 81 H HN 0.565 nan 8.280 nan 0.000 0.548 82 E N 1.126 121.467 120.200 0.236 0.000 2.077 82 E HA -0.109 4.285 4.350 0.073 0.000 0.193 82 E C -0.242 176.515 176.600 0.261 0.000 0.989 82 E CA 0.785 57.344 56.400 0.266 0.000 0.800 82 E CB 0.102 29.947 29.700 0.242 0.000 0.746 82 E HN 0.370 nan 8.360 nan 0.000 0.452 83 N N 2.076 120.873 118.700 0.162 0.000 2.473 83 N HA 0.177 4.961 4.740 0.073 0.000 0.291 83 N C -2.384 173.140 175.510 0.022 0.000 1.083 83 N CA -2.208 50.889 53.050 0.079 0.000 0.951 83 N CB 1.213 39.737 38.487 0.061 0.000 1.164 83 N HN 0.033 nan 8.380 nan 0.000 0.480 84 P HA 0.095 nan 4.420 nan 0.000 0.220 84 P C -0.753 176.525 177.300 -0.037 0.000 1.806 84 P CA 0.095 63.156 63.100 -0.065 0.000 0.976 84 P CB -0.005 31.625 31.700 -0.116 0.000 1.952 85 S N 0.398 116.086 115.700 -0.019 0.000 2.536 85 S HA 0.399 4.913 4.470 0.073 0.000 0.271 85 S C 0.052 174.636 174.600 -0.027 0.000 1.134 85 S CA -0.399 57.789 58.200 -0.019 0.000 0.897 85 S CB 0.840 64.035 63.200 -0.008 0.000 1.094 85 S HN 0.243 nan 8.310 nan 0.000 0.473 86 c N 2.998 121.577 118.600 -0.035 0.000 3.255 86 c HA 0.423 5.037 4.570 0.073 0.000 0.282 86 c C 0.365 174.429 174.090 -0.042 0.000 1.441 86 c CA -0.517 55.782 56.329 -0.050 0.000 1.785 86 c CB -1.112 41.365 42.510 -0.054 0.000 2.583 86 c HN 0.727 nan 8.230 nan 0.000 0.615 87 E N 3.296 123.479 120.200 -0.028 0.000 2.404 87 E HA 0.205 4.599 4.350 0.073 0.000 0.261 87 E C -2.141 174.447 176.600 -0.021 0.000 1.074 87 E CA -1.602 54.785 56.400 -0.022 0.000 0.917 87 E CB 0.275 29.966 29.700 -0.014 0.000 0.965 87 E HN 0.272 nan 8.360 nan 0.000 0.433 88 P HA 0.255 nan 4.420 nan 0.000 0.278 88 P C -0.521 176.775 177.300 -0.006 0.000 1.266 88 P CA -0.437 62.655 63.100 -0.014 0.000 0.807 88 P CB 1.038 32.729 31.700 -0.014 0.000 1.094 89 K N 0.208 120.607 120.400 -0.002 0.000 2.508 89 K HA 0.281 4.645 4.320 0.073 0.000 0.260 89 K C -0.310 176.293 176.600 0.004 0.000 0.949 89 K CA -0.821 55.468 56.287 0.003 0.000 0.834 89 K CB 1.835 34.340 32.500 0.008 0.000 1.365 89 K HN 0.471 nan 8.250 nan 0.000 0.437 90 E N 2.645 122.847 120.200 0.004 0.000 2.344 90 E HA 0.042 4.436 4.350 0.073 0.000 0.270 90 E C -0.915 175.689 176.600 0.006 0.000 1.021 90 E CA 0.383 56.785 56.400 0.004 0.000 0.887 90 E CB 0.738 30.440 29.700 0.003 0.000 0.997 90 E HN 0.392 nan 8.360 nan 0.000 0.429 91 K N 4.072 124.476 120.400 0.007 0.000 2.535 91 K HA 0.102 4.466 4.320 0.073 0.000 0.250 91 K C -0.925 175.679 176.600 0.007 0.000 0.948 91 K CA -0.292 56.000 56.287 0.008 0.000 0.796 91 K CB 0.727 33.234 32.500 0.011 0.000 1.216 91 K HN 0.557 nan 8.250 nan 0.000 0.432 92 E N 2.197 122.400 120.200 0.006 0.000 2.360 92 E HA -0.257 4.137 4.350 0.073 0.000 0.238 92 E C 0.526 177.128 176.600 0.004 0.000 1.186 92 E CA 1.144 57.547 56.400 0.005 0.000 0.719 92 E CB -1.525 28.179 29.700 0.005 0.000 1.236 92 E HN 1.138 nan 8.360 nan 0.000 0.386 93 G N -0.420 108.382 108.800 0.004 0.000 2.159 93 G HA2 -0.371 3.633 3.960 0.073 0.000 0.256 93 G HA3 -0.371 3.633 3.960 0.073 0.000 0.256 93 G C 0.021 174.922 174.900 0.002 0.000 0.977 93 G CA 0.617 45.719 45.100 0.003 0.000 0.652 93 G HN 0.274 nan 8.290 nan 0.000 0.531 94 K N -0.408 119.993 120.400 0.003 0.000 2.426 94 K HA 0.600 4.963 4.320 0.073 0.000 0.254 94 K C -0.662 175.939 176.600 0.002 0.000 0.936 94 K CA -1.126 55.163 56.287 0.002 0.000 0.801 94 K CB 2.435 34.937 32.500 0.003 0.000 1.139 94 K HN 0.073 nan 8.250 nan 0.000 0.424 95 L N 2.789 124.012 121.223 -0.000 0.000 2.385 95 L HA 0.166 4.550 4.340 0.073 0.000 0.281 95 L C -0.795 176.073 176.870 -0.003 0.000 1.106 95 L CA 0.875 55.714 54.840 -0.002 0.000 0.856 95 L CB 0.366 42.423 42.059 -0.003 0.000 1.186 95 L HN 0.557 nan 8.230 nan 0.000 0.453 96 T N 5.345 119.898 114.554 -0.001 0.000 2.758 96 T HA 0.622 5.016 4.350 0.073 0.000 0.285 96 T C 0.174 174.869 174.700 -0.008 0.000 0.981 96 T CA -0.266 61.833 62.100 -0.001 0.000 0.965 96 T CB 1.188 70.060 68.868 0.006 0.000 0.927 96 T HN 0.848 nan 8.240 nan 0.000 0.448 97 A N 2.272 125.083 122.820 -0.015 0.000 2.566 97 A HA 0.465 4.829 4.320 0.073 0.000 0.245 97 A C 1.648 179.206 177.584 -0.042 0.000 1.056 97 A CA 0.533 52.552 52.037 -0.030 0.000 0.757 97 A CB -0.893 18.085 19.000 -0.036 0.000 0.979 97 A HN 1.691 nan 8.150 nan 0.000 0.508 98 G N 1.391 110.160 108.800 -0.052 0.000 2.189 98 G HA2 -0.284 3.720 3.960 0.073 0.000 0.267 98 G HA3 -0.284 3.720 3.960 0.073 0.000 0.267 98 G C 0.747 175.617 174.900 -0.051 0.000 0.975 98 G CA 0.600 45.654 45.100 -0.077 0.000 0.644 98 G HN 0.829 nan 8.290 nan 0.000 0.537 99 L N 0.495 121.709 121.223 -0.015 0.000 2.275 99 L HA 0.066 4.450 4.340 0.073 0.000 0.215 99 L C 2.950 179.833 176.870 0.023 0.000 1.119 99 L CA 1.203 56.052 54.840 0.015 0.000 0.790 99 L CB -0.600 41.471 42.059 0.020 0.000 0.919 99 L HN 0.363 nan 8.230 nan 0.000 0.443 100 G N -0.153 108.651 108.800 0.006 0.000 2.498 100 G HA2 -0.208 3.796 3.960 0.073 0.000 0.219 100 G HA3 -0.208 3.796 3.960 0.073 0.000 0.219 100 G C 1.650 176.564 174.900 0.024 0.000 1.119 100 G CA 0.718 45.825 45.100 0.012 0.000 0.766 100 G HN 0.474 nan 8.290 nan 0.000 0.552 101 A N -0.214 122.618 122.820 0.020 0.000 2.168 101 A HA 0.475 4.839 4.320 0.073 0.000 0.215 101 A C 1.851 179.523 177.584 0.146 0.000 1.152 101 A CA 1.418 53.487 52.037 0.053 0.000 0.716 101 A CB -0.606 18.375 19.000 -0.031 0.000 0.794 101 A HN 1.706 nan 8.150 nan 0.000 0.465 102 G N -1.751 107.134 108.800 0.141 0.000 2.598 102 G HA2 0.156 4.160 3.960 0.073 0.000 0.244 102 G HA3 0.156 4.160 3.960 0.073 0.000 0.244 102 G C 0.565 175.624 174.900 0.265 0.000 1.302 102 G CA -0.163 45.031 45.100 0.157 0.000 0.903 102 G HN 1.423 nan 8.290 nan 0.000 0.575 103 G N -2.057 106.827 108.800 0.140 0.000 2.543 103 G HA2 0.582 4.586 3.960 0.073 0.000 0.290 103 G HA3 0.582 4.586 3.960 0.073 0.000 0.290 103 G C 0.055 174.853 174.900 -0.171 0.000 1.310 103 G CA -0.079 45.038 45.100 0.029 0.000 1.025 103 G HN 0.879 nan 8.290 nan 0.000 0.502 104 H N -1.016 117.682 119.070 -0.620 0.000 3.034 104 H HA -0.037 4.563 4.556 0.073 0.000 0.324 104 H C -0.370 174.740 175.328 -0.363 0.000 1.015 104 H CA -0.490 55.131 56.048 -0.711 0.000 1.429 104 H CB 0.847 30.066 29.762 -0.906 0.000 1.429 104 H HN 0.453 nan 8.280 nan 0.000 0.585 105 W N 4.782 125.922 121.300 -0.265 0.000 2.397 105 W HA -0.030 4.672 4.660 0.069 0.000 0.327 105 W C -0.158 176.273 176.519 -0.147 0.000 1.421 105 W CA -0.247 56.979 57.345 -0.199 0.000 1.288 105 W CB 0.015 29.322 29.460 -0.255 0.000 1.312 105 W HN 0.560 nan 8.180 nan 0.000 0.559 106 D N 7.964 128.175 120.400 -0.315 0.000 2.879 106 D HA 0.208 4.892 4.640 0.073 0.000 0.351 106 D C -1.359 174.745 176.300 -0.328 0.000 1.239 106 D CA -1.250 52.582 54.000 -0.280 0.000 0.771 106 D CB 0.682 41.446 40.800 -0.059 0.000 1.176 106 D HN 0.160 nan 8.370 nan 0.000 0.496 107 P HA -0.075 nan 4.420 nan 0.000 0.223 107 P C 0.812 177.983 177.300 -0.214 0.000 1.151 107 P CA 0.510 63.399 63.100 -0.352 0.000 0.787 107 P CB 0.431 31.849 31.700 -0.471 0.000 0.788 108 K N -0.698 119.564 120.400 -0.230 0.000 2.404 108 K HA 0.192 4.556 4.320 0.073 0.000 0.194 108 K C 1.290 177.836 176.600 -0.091 0.000 1.023 108 K CA 0.519 56.725 56.287 -0.136 0.000 1.094 108 K CB -0.713 31.708 32.500 -0.133 0.000 0.841 108 K HN 0.217 nan 8.250 nan 0.000 0.523 109 G N 1.734 110.485 108.800 -0.083 0.000 2.295 109 G HA2 -0.326 3.678 3.960 0.073 0.000 0.287 109 G HA3 -0.326 3.678 3.960 0.073 0.000 0.287 109 G C 0.988 175.865 174.900 -0.037 0.000 1.055 109 G CA 0.479 45.553 45.100 -0.044 0.000 0.922 109 G HN 0.382 nan 8.290 nan 0.000 0.503 110 A N 0.041 122.834 122.820 -0.044 0.000 1.972 110 A HA 0.245 4.609 4.320 0.073 0.000 0.219 110 A C 1.856 179.398 177.584 -0.070 0.000 1.169 110 A CA 2.094 54.090 52.037 -0.069 0.000 0.635 110 A CB -0.330 18.601 19.000 -0.115 0.000 0.810 110 A HN 1.435 nan 8.150 nan 0.000 0.446 111 K N -1.097 119.297 120.400 -0.012 0.000 3.069 111 K HA -0.216 4.148 4.320 0.073 0.000 0.267 111 K C -0.208 176.345 176.600 -0.079 0.000 1.082 111 K CA 1.184 57.476 56.287 0.008 0.000 0.782 111 K CB -1.785 30.710 32.500 -0.008 0.000 1.230 111 K HN 0.987 nan 8.250 nan 0.000 0.488 112 Q N -1.244 118.380 119.800 -0.293 0.000 2.479 112 Q HA 0.349 4.733 4.340 0.073 0.000 0.276 112 Q C -1.288 174.177 176.000 -0.892 0.000 0.989 112 Q CA -1.223 54.335 55.803 -0.407 0.000 0.864 112 Q CB 1.188 29.778 28.738 -0.248 0.000 1.444 112 Q HN 0.238 nan 8.270 nan 0.000 0.388 113 H N 0.177 118.814 119.070 -0.721 0.000 2.525 113 H HA 0.777 5.379 4.556 0.076 0.000 0.339 113 H C -0.297 174.808 175.328 -0.371 0.000 1.109 113 H CA 1.327 57.030 56.048 -0.576 0.000 1.352 113 H CB 1.491 31.084 29.762 -0.280 0.000 1.461 113 H HN 0.910 nan 8.280 nan 0.000 0.533 114 G N 2.492 110.744 108.800 -0.914 0.000 2.772 114 G HA2 0.169 4.173 3.960 0.073 0.000 0.284 114 G HA3 0.169 4.173 3.960 0.073 0.000 0.284 114 G C -1.556 172.920 174.900 -0.706 0.000 1.217 114 G CA -0.773 43.928 45.100 -0.664 0.000 0.831 114 G HN 0.487 nan 8.290 nan 0.000 0.523 115 Y N 0.684 120.639 120.300 -0.575 0.000 2.300 115 Y HA 0.350 4.944 4.550 0.073 0.000 0.328 115 Y C -1.178 174.114 175.900 -1.014 0.000 1.270 115 Y CA -1.387 56.063 58.100 -1.084 0.000 1.352 115 Y CB 1.321 38.955 38.460 -1.377 0.000 1.286 115 Y HN 0.201 nan 8.280 nan 0.000 0.536 116 P HA -0.155 nan 4.420 nan 0.000 0.220 116 P C 0.069 177.235 177.300 -0.224 0.000 1.148 116 P CA 1.616 64.417 63.100 -0.499 0.000 0.803 116 P CB -0.056 31.450 31.700 -0.323 0.000 0.782 117 W N -0.990 120.304 121.300 -0.010 0.000 3.223 117 W HA 0.407 5.102 4.660 0.058 0.000 0.389 117 W C 0.146 176.654 176.519 -0.018 0.000 1.118 117 W CA -0.590 56.744 57.345 -0.019 0.000 1.902 117 W CB -1.101 28.329 29.460 -0.050 0.000 1.094 117 W HN -0.115 nan 8.180 nan 0.000 0.666 118 Q N 1.855 121.608 119.800 -0.077 0.000 2.340 118 Q HA 0.095 4.479 4.340 0.073 0.000 0.259 118 Q C 0.535 176.510 176.000 -0.041 0.000 0.964 118 Q CA -0.243 55.543 55.803 -0.028 0.000 0.900 118 Q CB 1.145 29.845 28.738 -0.063 0.000 1.228 118 Q HN 0.024 nan 8.270 nan 0.000 0.449 119 D N 2.456 122.852 120.400 -0.007 0.000 2.269 119 D HA -0.114 4.570 4.640 0.073 0.000 0.208 119 D C 0.144 176.413 176.300 -0.052 0.000 0.963 119 D CA 0.961 54.947 54.000 -0.022 0.000 0.864 119 D CB 0.350 41.148 40.800 -0.002 0.000 0.936 119 D HN 0.655 nan 8.370 nan 0.000 0.505 120 D N -0.212 120.153 120.400 -0.059 0.000 2.738 120 D HA 0.299 4.983 4.640 0.073 0.000 0.246 120 D C -0.072 176.149 176.300 -0.133 0.000 1.270 120 D CA -0.469 53.483 54.000 -0.079 0.000 0.833 120 D CB -0.140 40.627 40.800 -0.056 0.000 1.040 120 D HN -0.064 nan 8.370 nan 0.000 0.487 121 A N 0.056 122.777 122.820 -0.164 0.000 2.299 121 A HA 0.507 4.871 4.320 0.073 0.000 0.332 121 A C -0.476 176.989 177.584 -0.199 0.000 1.131 121 A CA -0.854 51.026 52.037 -0.263 0.000 0.844 121 A CB 0.263 19.086 19.000 -0.295 0.000 1.251 121 A HN 0.387 nan 8.150 nan 0.000 0.486 122 H N 0.537 119.527 119.070 -0.133 0.000 3.167 122 H HA -0.037 4.562 4.556 0.072 0.000 0.306 122 H C 0.980 176.216 175.328 -0.154 0.000 0.965 122 H CA 0.008 55.982 56.048 -0.124 0.000 1.408 122 H CB 0.322 30.072 29.762 -0.021 0.000 1.406 122 H HN 0.553 nan 8.280 nan 0.000 0.576 123 L N 3.681 124.831 121.223 -0.123 0.000 2.261 123 L HA -0.060 4.324 4.340 0.073 0.000 0.216 123 L C 2.248 179.100 176.870 -0.030 0.000 1.114 123 L CA 1.869 56.590 54.840 -0.197 0.000 0.777 123 L CB -0.512 41.236 42.059 -0.518 0.000 0.910 123 L HN 0.851 nan 8.230 nan 0.000 0.440 124 G N -1.770 107.072 108.800 0.071 0.000 2.920 124 G HA2 -0.084 3.920 3.960 0.073 0.000 0.208 124 G HA3 -0.084 3.920 3.960 0.073 0.000 0.208 124 G C 0.008 174.959 174.900 0.086 0.000 1.159 124 G CA -0.178 45.042 45.100 0.201 0.000 0.784 124 G HN 0.296 nan 8.290 nan 0.000 0.535 125 D N 1.171 121.616 120.400 0.076 0.000 2.344 125 D HA 0.293 4.977 4.640 0.073 0.000 0.253 125 D C 0.611 176.926 176.300 0.026 0.000 1.255 125 D CA 0.235 54.293 54.000 0.096 0.000 0.894 125 D CB 1.187 41.964 40.800 -0.038 0.000 1.067 125 D HN 0.128 nan 8.370 nan 0.000 0.492 126 L N 3.170 124.418 121.223 0.042 0.000 2.400 126 L HA 0.469 4.852 4.340 0.073 0.000 0.264 126 L C -2.060 174.884 176.870 0.123 0.000 1.061 126 L CA -2.228 52.578 54.840 -0.056 0.000 0.799 126 L CB 0.592 42.426 42.059 -0.375 0.000 1.240 126 L HN 0.038 nan 8.230 nan 0.000 0.461 127 P HA 0.060 nan 4.420 nan 0.000 0.269 127 P C -0.733 176.758 177.300 0.317 0.000 1.209 127 P CA -0.235 63.023 63.100 0.262 0.000 0.776 127 P CB 0.520 32.383 31.700 0.271 0.000 0.876 128 A N 2.672 125.665 122.820 0.290 0.000 2.466 128 A HA 0.266 4.630 4.320 0.073 0.000 0.238 128 A C -0.247 177.397 177.584 0.100 0.000 1.074 128 A CA -0.017 52.129 52.037 0.182 0.000 0.774 128 A CB -0.451 18.619 19.000 0.116 0.000 1.015 128 A HN 0.592 nan 8.150 nan 0.000 0.498 129 L N 1.458 122.657 121.223 -0.040 0.000 2.282 129 L HA 0.481 4.865 4.340 0.073 0.000 0.288 129 L C 0.080 176.916 176.870 -0.057 0.000 1.033 129 L CA 0.332 55.037 54.840 -0.225 0.000 0.807 129 L CB 1.450 43.105 42.059 -0.673 0.000 1.209 129 L HN 0.600 nan 8.230 nan 0.000 0.423 130 T N 5.030 119.566 114.554 -0.030 0.000 2.727 130 T HA 0.361 4.755 4.350 0.073 0.000 0.298 130 T C -0.187 174.532 174.700 0.032 0.000 0.942 130 T CA -0.296 61.819 62.100 0.024 0.000 0.997 130 T CB 0.501 69.390 68.868 0.034 0.000 0.917 130 T HN 0.360 nan 8.240 nan 0.000 0.487 131 V N 6.261 126.231 119.914 0.092 0.000 2.385 131 V HA 0.278 4.442 4.120 0.073 0.000 0.269 131 V C 0.667 176.822 176.094 0.102 0.000 1.043 131 V CA -0.733 61.618 62.300 0.086 0.000 0.906 131 V CB 0.433 32.330 31.823 0.123 0.000 0.995 131 V HN 0.752 nan 8.190 nan 0.000 0.467 132 L N 3.656 124.933 121.223 0.089 0.000 2.474 132 L HA 0.198 4.582 4.340 0.073 0.000 0.259 132 L C 1.712 178.700 176.870 0.195 0.000 1.232 132 L CA -0.395 54.526 54.840 0.135 0.000 0.821 132 L CB -0.008 42.094 42.059 0.071 0.000 1.108 132 L HN 0.632 nan 8.230 nan 0.000 0.495 133 H N 0.437 119.515 119.070 0.013 0.000 2.422 133 H HA -0.151 4.449 4.556 0.073 0.000 0.298 133 H C 1.374 176.710 175.328 0.012 0.000 1.098 133 H CA 1.647 57.703 56.048 0.013 0.000 1.315 133 H CB -0.281 29.486 29.762 0.009 0.000 1.382 133 H HN 0.661 nan 8.280 nan 0.000 0.523 134 D N -1.510 118.971 120.400 0.135 0.000 2.328 134 D HA 0.093 4.777 4.640 0.073 0.000 0.226 134 D C 1.529 177.855 176.300 0.044 0.000 1.066 134 D CA 0.668 54.710 54.000 0.071 0.000 0.861 134 D CB -0.297 40.534 40.800 0.052 0.000 0.912 134 D HN 0.408 nan 8.370 nan 0.000 0.521 135 G N 0.033 108.860 108.800 0.046 0.000 2.175 135 G HA2 -0.249 3.755 3.960 0.073 0.000 0.244 135 G HA3 -0.249 3.755 3.960 0.073 0.000 0.244 135 G C 0.445 175.351 174.900 0.010 0.000 0.982 135 G CA 0.429 45.543 45.100 0.023 0.000 0.641 135 G HN 0.785 nan 8.290 nan 0.000 0.527 136 T N -1.775 112.790 114.554 0.019 0.000 2.927 136 T HA 0.871 5.265 4.350 0.073 0.000 0.281 136 T C -0.056 174.647 174.700 0.005 0.000 0.998 136 T CA 0.345 62.449 62.100 0.007 0.000 1.019 136 T CB 2.396 71.270 68.868 0.011 0.000 1.061 136 T HN 1.871 nan 8.240 nan 0.000 0.518 137 A N 1.112 123.927 122.820 -0.008 0.000 2.429 137 A HA 0.674 5.037 4.320 0.073 0.000 0.289 137 A C 0.568 178.147 177.584 -0.009 0.000 1.043 137 A CA -0.327 51.700 52.037 -0.017 0.000 0.722 137 A CB 1.237 20.203 19.000 -0.056 0.000 1.243 137 A HN 1.223 nan 8.150 nan 0.000 0.415 138 T N -1.715 112.841 114.554 0.003 0.000 3.041 138 T HA 0.189 4.583 4.350 0.073 0.000 0.276 138 T C 0.323 175.039 174.700 0.027 0.000 0.948 138 T CA 0.124 62.233 62.100 0.016 0.000 0.885 138 T CB -0.397 68.481 68.868 0.016 0.000 1.175 138 T HN 0.600 nan 8.240 nan 0.000 0.529 139 N N 3.814 122.529 118.700 0.024 0.000 2.420 139 N HA 0.205 4.989 4.740 0.073 0.000 0.262 139 N C -2.556 172.994 175.510 0.067 0.000 1.144 139 N CA -1.217 51.858 53.050 0.041 0.000 0.952 139 N CB 1.257 39.765 38.487 0.036 0.000 1.081 139 N HN 0.216 nan 8.380 nan 0.000 0.480 140 P HA 0.095 nan 4.420 nan 0.000 0.274 140 P C -0.702 176.701 177.300 0.171 0.000 1.237 140 P CA -0.329 62.856 63.100 0.141 0.000 0.793 140 P CB 1.302 33.073 31.700 0.119 0.000 0.977 141 V N -0.404 119.665 119.914 0.258 0.000 2.925 141 V HA 0.606 4.770 4.120 0.073 0.000 0.311 141 V C -0.862 175.430 176.094 0.330 0.000 1.104 141 V CA -1.251 61.213 62.300 0.272 0.000 0.954 141 V CB 1.770 33.767 31.823 0.290 0.000 1.022 141 V HN 0.400 nan 8.190 nan 0.000 0.427 142 L N 3.689 125.077 121.223 0.276 0.000 2.295 142 L HA 0.915 5.298 4.340 0.073 0.000 0.285 142 L C 0.384 177.427 176.870 0.289 0.000 1.035 142 L CA -0.141 54.868 54.840 0.282 0.000 0.806 142 L CB 1.362 43.546 42.059 0.209 0.000 1.214 142 L HN 1.125 nan 8.230 nan 0.000 0.426 143 A N 7.151 130.163 122.820 0.320 0.000 2.540 143 A HA 0.558 4.922 4.320 0.073 0.000 0.340 143 A C -1.892 175.824 177.584 0.222 0.000 1.424 143 A CA -1.149 51.040 52.037 0.253 0.000 0.940 143 A CB -0.115 19.055 19.000 0.283 0.000 1.149 143 A HN 0.715 nan 8.150 nan 0.000 0.505 144 P HA -0.131 nan 4.420 nan 0.000 0.226 144 P C 0.926 178.308 177.300 0.137 0.000 1.153 144 P CA 0.842 64.051 63.100 0.183 0.000 0.777 144 P CB 0.239 32.061 31.700 0.203 0.000 0.794 145 R N -0.734 119.839 120.500 0.123 0.000 2.299 145 R HA 0.206 4.590 4.340 0.073 0.000 0.197 145 R C 0.765 177.119 176.300 0.089 0.000 0.971 145 R CA 0.078 56.228 56.100 0.084 0.000 1.030 145 R CB -0.173 30.157 30.300 0.050 0.000 0.932 145 R HN 0.263 nan 8.270 nan 0.000 0.477 146 L N 1.362 122.663 121.223 0.130 0.000 2.272 146 L HA 0.253 4.637 4.340 0.073 0.000 0.289 146 L C 0.803 177.711 176.870 0.064 0.000 1.032 146 L CA -0.407 54.525 54.840 0.154 0.000 0.810 146 L CB 1.385 43.599 42.059 0.258 0.000 1.205 146 L HN -0.152 nan 8.230 nan 0.000 0.422 147 K N 1.212 121.602 120.400 -0.017 0.000 2.399 147 K HA 0.268 4.632 4.320 0.073 0.000 0.196 147 K C 0.165 176.437 176.600 -0.547 0.000 1.103 147 K CA 0.434 56.547 56.287 -0.290 0.000 0.986 147 K CB 0.661 32.919 32.500 -0.404 0.000 0.952 147 K HN 0.500 nan 8.250 nan 0.000 0.541 148 H N 0.225 119.338 119.070 0.071 0.000 2.679 148 H HA 0.243 4.850 4.556 0.085 0.000 0.360 148 H C 1.203 176.558 175.328 0.046 0.000 1.105 148 H CA -0.477 55.600 56.048 0.048 0.000 1.196 148 H CB 2.104 31.897 29.762 0.051 0.000 1.636 148 H HN -0.217 nan 8.280 nan 0.000 0.531 149 L N 0.770 122.064 121.223 0.118 0.000 2.043 149 L HA -0.221 4.163 4.340 0.073 0.000 0.212 149 L C 1.387 178.302 176.870 0.075 0.000 1.075 149 L CA 1.464 56.336 54.840 0.054 0.000 0.752 149 L CB -0.149 41.919 42.059 0.014 0.000 0.891 149 L HN 0.555 nan 8.230 nan 0.000 0.432 150 D N -0.246 120.213 120.400 0.098 0.000 2.263 150 D HA -0.162 4.522 4.640 0.073 0.000 0.208 150 D C 1.713 178.078 176.300 0.107 0.000 0.971 150 D CA 0.807 54.850 54.000 0.072 0.000 0.867 150 D CB -0.136 40.694 40.800 0.049 0.000 0.929 150 D HN 0.320 nan 8.370 nan 0.000 0.492 151 D N -0.453 120.052 120.400 0.175 0.000 2.219 151 D HA -0.098 4.586 4.640 0.073 0.000 0.205 151 D C 2.063 178.486 176.300 0.205 0.000 0.970 151 D CA 0.703 54.858 54.000 0.259 0.000 0.851 151 D CB 0.139 41.147 40.800 0.347 0.000 0.943 151 D HN 0.293 nan 8.370 nan 0.000 0.488 152 V N -1.754 118.213 119.914 0.087 0.000 3.650 152 V HA 0.193 4.357 4.120 0.073 0.000 0.271 152 V C 0.818 176.899 176.094 -0.022 0.000 1.281 152 V CA -0.301 61.960 62.300 -0.065 0.000 1.120 152 V CB -0.358 31.473 31.823 0.013 0.000 0.856 152 V HN -0.120 nan 8.190 nan 0.000 0.443 153 R N 1.430 121.917 120.500 -0.022 0.000 2.623 153 R HA 0.445 4.829 4.340 0.073 0.000 0.271 153 R C 1.304 177.445 176.300 -0.265 0.000 1.043 153 R CA 0.852 56.895 56.100 -0.095 0.000 1.083 153 R CB 0.248 30.513 30.300 -0.059 0.000 0.974 153 R HN 0.698 nan 8.270 nan 0.000 0.436 154 G N 1.362 109.967 108.800 -0.325 0.000 2.132 154 G HA2 -0.211 3.793 3.960 0.073 0.000 0.228 154 G HA3 -0.211 3.793 3.960 0.073 0.000 0.228 154 G C -0.119 174.274 174.900 -0.847 0.000 1.000 154 G CA -0.166 44.633 45.100 -0.501 0.000 0.693 154 G HN 0.706 nan 8.290 nan 0.000 0.515 155 H N -0.528 118.405 119.070 -0.229 0.000 3.218 155 H HA 0.820 5.421 4.556 0.074 0.000 0.303 155 H C 0.304 175.537 175.328 -0.157 0.000 1.605 155 H CA 0.152 56.037 56.048 -0.273 0.000 1.298 155 H CB 1.456 30.871 29.762 -0.578 0.000 1.856 155 H HN 0.626 nan 8.280 nan 0.000 0.656 156 S N 0.043 115.762 115.700 0.033 0.000 2.599 156 S HA 0.604 5.118 4.470 0.073 0.000 0.287 156 S C -0.677 173.930 174.600 0.012 0.000 1.105 156 S CA -0.825 57.380 58.200 0.009 0.000 0.899 156 S CB 2.073 65.273 63.200 0.000 0.000 1.100 156 S HN 0.517 nan 8.310 nan 0.000 0.482 157 I N 1.426 121.990 120.570 -0.011 0.000 2.433 157 I HA 0.698 4.912 4.170 0.073 0.000 0.292 157 I C -1.302 174.789 176.117 -0.043 0.000 1.001 157 I CA -1.033 60.241 61.300 -0.043 0.000 1.119 157 I CB 1.788 39.767 38.000 -0.034 0.000 1.289 157 I HN 0.838 nan 8.210 nan 0.000 0.438 158 M N 8.293 127.858 119.600 -0.059 0.000 2.321 158 M HA 0.586 5.110 4.480 0.073 0.000 0.315 158 M C -1.682 174.615 176.300 -0.004 0.000 1.052 158 M CA -0.201 55.008 55.300 -0.151 0.000 0.936 158 M CB 1.684 34.022 32.600 -0.436 0.000 1.639 158 M HN 0.372 nan 8.290 nan 0.000 0.433 159 I N 4.719 125.246 120.570 -0.071 0.000 2.362 159 I HA 0.356 4.570 4.170 0.073 0.000 0.289 159 I C -0.210 175.818 176.117 -0.149 0.000 0.994 159 I CA -0.720 60.568 61.300 -0.019 0.000 1.158 159 I CB 1.098 39.048 38.000 -0.083 0.000 1.315 159 I HN 0.581 nan 8.210 nan 0.000 0.451 160 H N 3.724 122.809 119.070 0.025 0.000 2.495 160 H HA 0.243 4.842 4.556 0.073 0.000 0.350 160 H C 0.696 176.114 175.328 0.150 0.000 1.202 160 H CA -0.337 55.755 56.048 0.075 0.000 1.322 160 H CB 1.730 31.566 29.762 0.123 0.000 1.544 160 H HN 0.538 nan 8.280 nan 0.000 0.565 161 T N 1.084 115.789 114.554 0.252 0.000 2.812 161 T HA -0.027 4.366 4.350 0.073 0.000 0.264 161 T C 1.291 176.145 174.700 0.257 0.000 1.042 161 T CA 1.065 63.314 62.100 0.248 0.000 1.140 161 T CB -0.169 68.779 68.868 0.134 0.000 0.870 161 T HN 0.682 nan 8.240 nan 0.000 0.445 162 G N -0.089 108.820 108.800 0.182 0.000 2.525 162 G HA2 0.556 4.560 3.960 0.073 0.000 0.287 162 G HA3 0.556 4.560 3.960 0.073 0.000 0.287 162 G C 0.502 175.423 174.900 0.035 0.000 1.350 162 G CA -0.217 44.923 45.100 0.066 0.000 1.039 162 G HN 0.405 nan 8.290 nan 0.000 0.513 163 G N -1.753 107.027 108.800 -0.034 0.000 2.582 163 G HA2 0.442 4.446 3.960 0.073 0.000 0.232 163 G HA3 0.442 4.446 3.960 0.073 0.000 0.232 163 G C -1.100 173.771 174.900 -0.047 0.000 1.458 163 G CA -0.010 45.058 45.100 -0.054 0.000 1.062 163 G HN 0.555 nan 8.290 nan 0.000 0.566 164 D N -0.754 119.590 120.400 -0.094 0.000 2.354 164 D HA 0.073 4.757 4.640 0.073 0.000 0.230 164 D C 0.250 176.353 176.300 -0.329 0.000 1.361 164 D CA -0.624 53.266 54.000 -0.184 0.000 0.992 164 D CB 0.463 41.156 40.800 -0.178 0.000 1.409 164 D HN 0.263 nan 8.370 nan 0.000 0.573 165 N N 2.458 121.034 118.700 -0.206 0.000 2.370 165 N HA -0.059 4.725 4.740 0.073 0.000 0.198 165 N C -0.168 175.207 175.510 -0.225 0.000 1.156 165 N CA 0.201 53.163 53.050 -0.147 0.000 0.839 165 N CB -0.678 37.785 38.487 -0.040 0.000 0.989 165 N HN 0.607 nan 8.380 nan 0.000 0.468 166 H N -1.963 117.003 119.070 -0.172 0.000 2.839 166 H HA -0.161 4.443 4.556 0.079 0.000 0.298 166 H C -0.659 174.341 175.328 -0.546 0.000 1.224 166 H CA 1.028 56.733 56.048 -0.571 0.000 1.144 166 H CB -1.767 27.242 29.762 -1.255 0.000 1.372 166 H HN 0.400 nan 8.280 nan 0.000 0.408 167 S N -1.282 114.350 115.700 -0.114 0.000 2.596 167 S HA 0.228 4.742 4.470 0.073 0.000 0.270 167 S C -0.118 174.414 174.600 -0.112 0.000 1.155 167 S CA -0.832 57.290 58.200 -0.130 0.000 0.827 167 S CB 1.518 64.665 63.200 -0.089 0.000 1.130 167 S HN 0.267 nan 8.310 nan 0.000 0.467 168 D N 1.229 121.435 120.400 -0.323 0.000 2.325 168 D HA 0.173 4.857 4.640 0.073 0.000 0.225 168 D C -0.538 175.459 176.300 -0.504 0.000 1.096 168 D CA 0.590 54.334 54.000 -0.427 0.000 0.844 168 D CB -0.054 40.458 40.800 -0.480 0.000 0.925 168 D HN 0.517 nan 8.370 nan 0.000 0.513 169 H N -0.574 118.479 119.070 -0.028 0.000 2.689 169 H HA 0.196 4.796 4.556 0.073 0.000 0.346 169 H C -1.679 173.640 175.328 -0.016 0.000 1.037 169 H CA -1.509 54.527 56.048 -0.020 0.000 1.234 169 H CB 2.338 32.093 29.762 -0.012 0.000 1.572 169 H HN -0.206 nan 8.280 nan 0.000 0.524 170 P HA 0.102 nan 4.420 nan 0.000 0.240 170 P C -0.064 177.270 177.300 0.057 0.000 1.190 170 P CA 0.350 63.508 63.100 0.096 0.000 0.781 170 P CB 0.728 32.458 31.700 0.049 0.000 0.931 171 A N 1.110 123.934 122.820 0.007 0.000 2.355 171 A HA 0.688 5.052 4.320 0.073 0.000 0.324 171 A C -2.761 174.772 177.584 -0.084 0.000 1.117 171 A CA -2.227 49.793 52.037 -0.029 0.000 0.785 171 A CB 0.712 19.691 19.000 -0.035 0.000 1.254 171 A HN -0.134 nan 8.150 nan 0.000 0.453 172 P HA 0.223 nan 4.420 nan 0.000 0.267 172 P C 0.085 177.240 177.300 -0.242 0.000 1.200 172 P CA 0.390 63.394 63.100 -0.160 0.000 0.772 172 P CB 0.224 31.846 31.700 -0.130 0.000 0.855 173 L N 0.926 121.934 121.223 -0.358 0.000 3.634 173 L HA -0.292 4.092 4.340 0.073 0.000 0.423 173 L C 1.235 177.707 176.870 -0.662 0.000 1.253 173 L CA 0.661 55.081 54.840 -0.701 0.000 0.885 173 L CB -2.668 38.984 42.059 -0.678 0.000 1.789 173 L HN 0.858 nan 8.230 nan 0.000 0.904 174 G N -1.582 107.015 108.800 -0.338 0.000 2.184 174 G HA2 -0.016 3.988 3.960 0.073 0.000 0.264 174 G HA3 -0.016 3.988 3.960 0.073 0.000 0.264 174 G C 1.153 175.974 174.900 -0.132 0.000 0.975 174 G CA 0.631 45.639 45.100 -0.154 0.000 0.642 174 G HN 1.973 nan 8.290 nan 0.000 0.536 175 G N -1.363 107.352 108.800 -0.141 0.000 2.143 175 G HA2 0.098 4.102 3.960 0.073 0.000 0.249 175 G HA3 0.098 4.102 3.960 0.073 0.000 0.249 175 G C 1.892 176.748 174.900 -0.074 0.000 0.981 175 G CA 1.124 46.172 45.100 -0.087 0.000 0.665 175 G HN 1.922 nan 8.290 nan 0.000 0.528 176 G N -0.033 108.687 108.800 -0.133 0.000 2.422 176 G HA2 0.401 4.405 3.960 0.073 0.000 0.218 176 G HA3 0.401 4.405 3.960 0.073 0.000 0.218 176 G C 1.962 176.887 174.900 0.042 0.000 1.146 176 G CA 1.802 46.830 45.100 -0.120 0.000 0.769 176 G HN 2.180 nan 8.290 nan 0.000 0.547 177 G N 0.246 109.064 108.800 0.029 0.000 2.566 177 G HA2 -0.202 3.802 3.960 0.073 0.000 0.280 177 G HA3 -0.202 3.802 3.960 0.073 0.000 0.280 177 G C -2.077 172.971 174.900 0.246 0.000 1.225 177 G CA 0.048 45.212 45.100 0.108 0.000 0.966 177 G HN 0.559 nan 8.290 nan 0.000 0.560 178 P HA 0.368 nan 4.420 nan 0.000 0.271 178 P C -0.126 177.245 177.300 0.119 0.000 1.244 178 P CA 0.040 63.219 63.100 0.133 0.000 0.793 178 P CB 0.253 31.994 31.700 0.068 0.000 0.984 179 R N 1.173 121.659 120.500 -0.024 0.000 2.215 179 R HA 0.359 4.743 4.340 0.073 0.000 0.336 179 R C 1.032 177.249 176.300 -0.138 0.000 0.996 179 R CA -0.276 55.702 56.100 -0.204 0.000 0.847 179 R CB 0.583 30.744 30.300 -0.231 0.000 1.127 179 R HN 0.559 nan 8.270 nan 0.000 0.465 180 M N 1.691 121.200 119.600 -0.151 0.000 2.429 180 M HA 0.225 4.749 4.480 0.073 0.000 0.265 180 M C -0.084 176.140 176.300 -0.128 0.000 1.120 180 M CA 1.226 56.457 55.300 -0.116 0.000 1.173 180 M CB 0.679 33.202 32.600 -0.128 0.000 1.343 180 M HN 0.634 nan 8.290 nan 0.000 0.464 181 A N -1.008 121.722 122.820 -0.151 0.000 2.587 181 A HA 0.644 5.008 4.320 0.073 0.000 0.293 181 A C -1.637 175.879 177.584 -0.113 0.000 1.087 181 A CA -0.718 51.249 52.037 -0.117 0.000 0.692 181 A CB 1.504 20.439 19.000 -0.109 0.000 1.291 181 A HN 0.464 nan 8.150 nan 0.000 0.407 182 c N -0.038 118.515 118.600 -0.078 0.000 3.239 182 c HA 0.906 5.519 4.570 0.073 0.000 0.329 182 c C 0.046 174.115 174.090 -0.035 0.000 1.252 182 c CA 0.617 56.902 56.329 -0.074 0.000 1.323 182 c CB 1.079 43.522 42.510 -0.113 0.000 1.663 182 c HN 1.974 nan 8.230 nan 0.000 0.487 183 G N 2.101 110.892 108.800 -0.016 0.000 2.672 183 G HA2 0.664 4.668 3.960 0.073 0.000 0.292 183 G HA3 0.664 4.668 3.960 0.073 0.000 0.292 183 G C -1.700 173.193 174.900 -0.012 0.000 1.375 183 G CA -0.381 44.716 45.100 -0.006 0.000 0.890 183 G HN 0.934 nan 8.290 nan 0.000 0.476 184 V N 1.308 121.212 119.914 -0.016 0.000 2.407 184 V HA 0.355 4.519 4.120 0.073 0.000 0.278 184 V C 0.127 176.206 176.094 -0.024 0.000 1.037 184 V CA -0.474 61.810 62.300 -0.026 0.000 0.900 184 V CB 1.261 33.063 31.823 -0.034 0.000 0.983 184 V HN 0.537 nan 8.190 nan 0.000 0.459 185 I N 6.002 126.551 120.570 -0.034 0.000 2.312 185 I HA 0.412 4.626 4.170 0.073 0.000 0.291 185 I C 0.397 176.476 176.117 -0.062 0.000 1.031 185 I CA -0.003 61.277 61.300 -0.034 0.000 1.293 185 I CB 0.289 38.273 38.000 -0.026 0.000 1.403 185 I HN 0.528 nan 8.210 nan 0.000 0.484 186 K N 0.000 120.372 120.400 -0.047 0.000 2.780 186 K HA 0.000 4.364 4.320 0.073 0.000 0.191 186 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 186 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543