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 1cau_1_A DATA FIRST_RESID 44 DATA SEQUENCE AQNNPYLFRS NKFLTLFKNQ HGSLRLLQRF NEDTEKLENL RDYRVLEYCS DATA SEQUENCE KPNTLLLPHH SDSDLLVLVL EGQAILVLVN PDGRDTYKLD QGDAIKIQAG DATA SEQUENCE TPFYLINPDN NQNLRILKFA ITFRRPGTVE DFFLSSTKRL PSYLSAFSKN DATA SEQUENCE FLEASYDSPY DEIEQTLLQE EQEGVIVKMP K 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 44 A HA 0.000 nan 4.320 nan 0.000 0.244 44 A C 0.000 177.576 177.584 -0.013 0.000 1.274 44 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 44 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 45 Q N 1.012 120.802 119.800 -0.016 0.000 3.249 45 Q HA 0.393 4.733 4.340 0.001 0.000 0.356 45 Q C -0.033 175.954 176.000 -0.021 0.000 0.851 45 Q CA -0.703 55.089 55.803 -0.018 0.000 0.846 45 Q CB 1.109 29.837 28.738 -0.017 0.000 1.530 45 Q HN 0.831 nan 8.270 nan 0.000 0.443 46 N N -0.391 118.295 118.700 -0.023 0.000 2.483 46 N HA 0.153 4.894 4.740 0.001 0.000 0.278 46 N C -0.506 174.985 175.510 -0.031 0.000 1.355 46 N CA 0.114 53.148 53.050 -0.025 0.000 0.896 46 N CB 0.565 39.038 38.487 -0.024 0.000 1.100 46 N HN 0.392 nan 8.380 nan 0.000 0.460 47 N N -1.494 117.183 118.700 -0.039 0.000 3.378 47 N HA 0.552 5.293 4.740 0.001 0.000 0.294 47 N C -2.692 172.766 175.510 -0.088 0.000 1.544 47 N CA -0.441 52.578 53.050 -0.052 0.000 0.872 47 N CB 0.442 38.904 38.487 -0.042 0.000 1.670 47 N HN 0.365 nan 8.380 nan 0.000 0.551 48 P HA 0.466 nan 4.420 nan 0.000 0.292 48 P C -0.665 176.574 177.300 -0.101 0.000 1.311 48 P CA -0.424 62.549 63.100 -0.211 0.000 0.995 48 P CB 0.582 32.169 31.700 -0.188 0.000 1.387 49 Y N 0.289 120.532 120.300 -0.095 0.000 3.637 49 Y HA -0.044 4.507 4.550 0.002 0.000 0.351 49 Y C 0.537 176.202 175.900 -0.392 0.000 0.868 49 Y CA 0.541 58.529 58.100 -0.186 0.000 2.081 49 Y CB -1.724 36.693 38.460 -0.073 0.000 2.441 49 Y HN 0.087 nan 8.280 nan 0.000 0.390 50 L N -0.762 120.287 121.223 -0.291 0.000 2.341 50 L HA 0.393 4.734 4.340 0.001 0.000 0.267 50 L C 0.096 176.691 176.870 -0.458 0.000 1.009 50 L CA -0.767 53.848 54.840 -0.374 0.000 0.819 50 L CB 1.560 43.589 42.059 -0.050 0.000 1.323 50 L HN 0.003 nan 8.230 nan 0.000 0.425 51 F N -0.598 119.409 119.950 0.094 0.000 2.688 51 F HA 0.363 4.888 4.527 -0.003 0.000 0.310 51 F C 0.704 176.564 175.800 0.100 0.000 1.098 51 F CA -0.473 57.586 58.000 0.098 0.000 1.228 51 F CB 0.314 39.350 39.000 0.062 0.000 1.042 51 F HN 0.235 nan 8.300 nan 0.000 0.557 52 R N 1.236 121.865 120.500 0.214 0.000 2.229 52 R HA 0.547 4.888 4.340 0.001 0.000 0.332 52 R C -0.914 175.454 176.300 0.113 0.000 0.989 52 R CA -0.032 56.163 56.100 0.157 0.000 0.842 52 R CB 0.884 31.259 30.300 0.125 0.000 1.119 52 R HN -0.041 nan 8.270 nan 0.000 0.456 53 S N 3.834 119.602 115.700 0.114 0.000 2.733 53 S HA 0.275 4.746 4.470 0.001 0.000 0.307 53 S C -0.141 174.499 174.600 0.067 0.000 1.127 53 S CA -0.843 57.388 58.200 0.052 0.000 1.097 53 S CB 1.029 64.240 63.200 0.019 0.000 1.003 53 S HN 0.663 nan 8.310 nan 0.000 0.477 54 N N 1.761 120.507 118.700 0.077 0.000 2.184 54 N HA 0.109 4.850 4.740 0.001 0.000 0.206 54 N C -0.298 175.355 175.510 0.237 0.000 1.151 54 N CA -0.009 53.137 53.050 0.161 0.000 0.878 54 N CB 0.736 39.297 38.487 0.123 0.000 1.014 54 N HN 0.385 nan 8.380 nan 0.000 0.512 55 K N 0.771 121.247 120.400 0.128 0.000 2.502 55 K HA 0.325 4.646 4.320 0.001 0.000 0.254 55 K C -0.973 175.670 176.600 0.071 0.000 0.947 55 K CA -0.425 55.974 56.287 0.186 0.000 0.834 55 K CB 1.163 33.723 32.500 0.099 0.000 1.112 55 K HN -0.247 nan 8.250 nan 0.000 0.427 56 F N 2.141 122.086 119.950 -0.008 0.000 2.294 56 F HA 0.462 4.991 4.527 0.004 0.000 0.319 56 F C 0.328 176.123 175.800 -0.009 0.000 1.107 56 F CA -0.757 57.237 58.000 -0.010 0.000 1.094 56 F CB 0.382 39.388 39.000 0.010 0.000 1.508 56 F HN 0.204 nan 8.300 nan 0.000 0.506 57 L N -0.165 121.176 121.223 0.198 0.000 2.385 57 L HA 0.467 4.808 4.340 0.001 0.000 0.273 57 L C -0.550 176.392 176.870 0.120 0.000 0.990 57 L CA -0.576 54.330 54.840 0.109 0.000 0.821 57 L CB 1.746 43.832 42.059 0.046 0.000 1.279 57 L HN 0.414 nan 8.230 nan 0.000 0.412 58 T N 3.182 117.783 114.554 0.079 0.000 2.794 58 T HA 0.356 4.707 4.350 0.001 0.000 0.296 58 T C 1.280 176.017 174.700 0.061 0.000 0.949 58 T CA -0.276 61.866 62.100 0.071 0.000 1.101 58 T CB 0.829 69.714 68.868 0.029 0.000 0.905 58 T HN 0.449 nan 8.240 nan 0.000 0.516 59 L N 1.908 123.192 121.223 0.102 0.000 2.416 59 L HA 0.464 4.805 4.340 0.001 0.000 0.216 59 L C 0.076 177.055 176.870 0.181 0.000 1.098 59 L CA 0.380 55.285 54.840 0.109 0.000 0.840 59 L CB 0.192 42.324 42.059 0.122 0.000 0.981 59 L HN 0.514 nan 8.230 nan 0.000 0.462 60 F N -0.258 119.681 119.950 -0.017 0.000 2.688 60 F HA 0.459 4.986 4.527 0.001 0.000 0.308 60 F C -1.180 174.606 175.800 -0.024 0.000 1.117 60 F CA -1.019 56.957 58.000 -0.039 0.000 0.976 60 F CB 1.490 40.456 39.000 -0.056 0.000 1.291 60 F HN -0.346 nan 8.300 nan 0.000 0.439 61 K N 4.373 124.577 120.400 -0.327 0.000 2.635 61 K HA 0.316 4.637 4.320 0.001 0.000 0.266 61 K C -1.681 174.767 176.600 -0.252 0.000 1.033 61 K CA -0.591 55.617 56.287 -0.131 0.000 0.919 61 K CB 0.892 33.319 32.500 -0.121 0.000 1.289 61 K HN 0.778 nan 8.250 nan 0.000 0.463 62 N N 1.050 119.698 118.700 -0.087 0.000 3.439 62 N HA 0.130 4.870 4.740 0.001 0.000 0.343 62 N C 0.692 176.085 175.510 -0.196 0.000 1.597 62 N CA -0.361 52.602 53.050 -0.144 0.000 0.733 62 N CB 0.328 38.801 38.487 -0.022 0.000 1.973 62 N HN 0.214 nan 8.380 nan 0.000 0.646 63 Q N -0.846 118.726 119.800 -0.380 0.000 2.173 63 Q HA -0.130 4.211 4.340 0.001 0.000 0.208 63 Q C 0.375 176.131 176.000 -0.407 0.000 0.989 63 Q CA 2.018 57.503 55.803 -0.530 0.000 0.872 63 Q CB -0.417 28.126 28.738 -0.324 0.000 0.909 63 Q HN 0.679 nan 8.270 nan 0.000 0.420 64 H N -2.465 116.640 119.070 0.058 0.000 2.674 64 H HA 0.632 5.188 4.556 0.001 0.000 0.274 64 H C 0.488 175.831 175.328 0.025 0.000 1.121 64 H CA 0.546 56.619 56.048 0.042 0.000 1.132 64 H CB 0.454 30.249 29.762 0.055 0.000 1.606 64 H HN 0.168 nan 8.280 nan 0.000 0.558 65 G N -0.300 108.531 108.800 0.052 0.000 2.352 65 G HA2 0.208 4.169 3.960 0.001 0.000 0.302 65 G HA3 0.208 4.169 3.960 0.001 0.000 0.302 65 G C -1.517 173.419 174.900 0.060 0.000 1.370 65 G CA -0.687 44.416 45.100 0.004 0.000 0.918 65 G HN 0.094 nan 8.290 nan 0.000 0.610 66 S N -1.122 114.574 115.700 -0.007 0.000 2.566 66 S HA 0.807 5.278 4.470 0.001 0.000 0.298 66 S C -0.742 173.954 174.600 0.160 0.000 1.083 66 S CA -0.585 57.661 58.200 0.076 0.000 0.978 66 S CB 1.514 64.720 63.200 0.010 0.000 1.073 66 S HN 0.728 nan 8.310 nan 0.000 0.491 67 L N 3.574 124.932 121.223 0.224 0.000 2.388 67 L HA 0.537 4.878 4.340 0.001 0.000 0.267 67 L C -0.693 176.289 176.870 0.186 0.000 0.995 67 L CA -0.353 54.639 54.840 0.254 0.000 0.864 67 L CB 0.714 42.943 42.059 0.284 0.000 1.216 67 L HN 0.594 nan 8.230 nan 0.000 0.430 68 R N 3.637 124.240 120.500 0.171 0.000 2.828 68 R HA 0.757 5.097 4.340 0.001 0.000 0.264 68 R C -1.285 175.208 176.300 0.321 0.000 1.022 68 R CA -0.914 55.312 56.100 0.210 0.000 1.021 68 R CB 2.430 32.800 30.300 0.117 0.000 1.163 68 R HN 0.430 nan 8.270 nan 0.000 0.494 69 L N 1.627 123.075 121.223 0.374 0.000 2.555 69 L HA 0.346 4.686 4.340 0.001 0.000 0.264 69 L C -1.284 175.599 176.870 0.023 0.000 0.972 69 L CA -0.946 54.040 54.840 0.244 0.000 0.876 69 L CB 1.469 43.601 42.059 0.121 0.000 1.216 69 L HN 0.510 nan 8.230 nan 0.000 0.415 70 L N 3.895 124.922 121.223 -0.326 0.000 2.543 70 L HA 0.161 4.502 4.340 0.001 0.000 0.285 70 L C 0.594 177.159 176.870 -0.508 0.000 1.236 70 L CA 0.748 55.017 54.840 -0.953 0.000 0.871 70 L CB 0.557 42.024 42.059 -0.986 0.000 1.121 70 L HN 0.912 nan 8.230 nan 0.000 0.501 71 Q N 3.847 123.370 119.800 -0.462 0.000 2.535 71 Q HA 0.229 4.569 4.340 0.001 0.000 0.228 71 Q C -0.275 175.495 176.000 -0.384 0.000 1.062 71 Q CA -0.522 55.098 55.803 -0.305 0.000 0.967 71 Q CB 0.266 28.875 28.738 -0.214 0.000 1.273 71 Q HN 0.605 nan 8.270 nan 0.000 0.554 72 R N 0.067 120.425 120.500 -0.236 0.000 2.640 72 R HA -0.016 4.325 4.340 0.001 0.000 0.270 72 R C 0.379 176.577 176.300 -0.170 0.000 1.024 72 R CA 0.095 56.089 56.100 -0.176 0.000 1.085 72 R CB 0.238 30.501 30.300 -0.062 0.000 0.963 72 R HN 0.615 nan 8.270 nan 0.000 0.426 73 F N 1.451 121.405 119.950 0.005 0.000 2.084 73 F HA -0.184 4.343 4.527 -0.000 0.000 0.296 73 F C 2.118 177.925 175.800 0.012 0.000 1.111 73 F CA 1.433 59.448 58.000 0.024 0.000 1.224 73 F CB -0.230 38.816 39.000 0.075 0.000 0.991 73 F HN 0.590 nan 8.300 nan 0.000 0.471 74 N N 0.674 119.492 118.700 0.197 0.000 2.521 74 N HA -0.134 4.606 4.740 0.001 0.000 0.188 74 N C 1.311 176.855 175.510 0.055 0.000 1.146 74 N CA 0.673 53.787 53.050 0.107 0.000 0.893 74 N CB -0.779 37.759 38.487 0.086 0.000 0.975 74 N HN 0.477 nan 8.380 nan 0.000 0.451 75 E N 0.573 120.795 120.200 0.036 0.000 2.077 75 E HA -0.158 4.193 4.350 0.001 0.000 0.193 75 E C 0.252 176.851 176.600 -0.002 0.000 0.989 75 E CA 1.209 57.610 56.400 0.002 0.000 0.800 75 E CB 0.079 29.762 29.700 -0.029 0.000 0.746 75 E HN 0.116 nan 8.360 nan 0.000 0.452 76 D N -0.585 119.814 120.400 -0.002 0.000 2.440 76 D HA 0.151 4.792 4.640 0.001 0.000 0.216 76 D C -0.769 175.530 176.300 -0.002 0.000 1.150 76 D CA 0.281 54.276 54.000 -0.010 0.000 0.832 76 D CB 1.233 42.020 40.800 -0.023 0.000 0.992 76 D HN -0.011 nan 8.370 nan 0.000 0.502 77 T N -0.548 114.014 114.554 0.014 0.000 3.047 77 T HA 0.077 4.427 4.350 0.001 0.000 0.340 77 T C 0.068 174.789 174.700 0.035 0.000 1.421 77 T CA -0.545 61.569 62.100 0.024 0.000 1.090 77 T CB 1.443 70.301 68.868 -0.018 0.000 1.292 77 T HN 0.024 nan 8.240 nan 0.000 0.480 78 E N 2.718 122.946 120.200 0.047 0.000 2.489 78 E HA 0.125 4.475 4.350 0.001 0.000 0.193 78 E C 1.049 177.667 176.600 0.029 0.000 1.057 78 E CA 0.022 56.447 56.400 0.042 0.000 0.866 78 E CB 0.184 29.913 29.700 0.049 0.000 0.916 78 E HN 0.339 nan 8.360 nan 0.000 0.500 79 K N 0.600 121.005 120.400 0.008 0.000 2.228 79 K HA 0.078 4.399 4.320 0.001 0.000 0.202 79 K C 0.931 177.561 176.600 0.051 0.000 1.051 79 K CA 0.495 56.774 56.287 -0.014 0.000 0.960 79 K CB 0.270 32.683 32.500 -0.145 0.000 0.743 79 K HN 0.273 nan 8.250 nan 0.000 0.458 80 L N 1.698 122.954 121.223 0.056 0.000 2.956 80 L HA 0.161 4.502 4.340 0.001 0.000 0.232 80 L C 1.505 178.429 176.870 0.090 0.000 1.291 80 L CA -0.215 54.683 54.840 0.097 0.000 1.122 80 L CB 0.476 42.620 42.059 0.143 0.000 1.461 80 L HN 0.088 nan 8.230 nan 0.000 0.470 81 E N 1.193 121.434 120.200 0.067 0.000 2.107 81 E HA -0.200 4.151 4.350 0.001 0.000 0.191 81 E C 1.976 178.614 176.600 0.063 0.000 0.982 81 E CA 1.345 57.782 56.400 0.061 0.000 0.809 81 E CB 0.249 29.975 29.700 0.044 0.000 0.756 81 E HN 0.644 nan 8.360 nan 0.000 0.459 82 N N 1.013 119.750 118.700 0.061 0.000 2.364 82 N HA -0.193 4.548 4.740 0.001 0.000 0.183 82 N C 1.523 177.101 175.510 0.114 0.000 1.022 82 N CA 0.952 54.044 53.050 0.070 0.000 0.883 82 N CB -0.304 38.220 38.487 0.061 0.000 0.965 82 N HN 0.329 nan 8.380 nan 0.000 0.438 83 L N 0.615 121.897 121.223 0.098 0.000 2.591 83 L HA 0.182 4.522 4.340 0.001 0.000 0.228 83 L C 2.618 179.635 176.870 0.245 0.000 1.133 83 L CA -0.159 54.766 54.840 0.140 0.000 0.880 83 L CB -0.234 41.665 42.059 -0.266 0.000 1.033 83 L HN 0.182 nan 8.230 nan 0.000 0.450 84 R N 0.681 121.262 120.500 0.134 0.000 2.133 84 R HA -0.226 4.115 4.340 0.001 0.000 0.247 84 R C 0.715 177.009 176.300 -0.009 0.000 1.151 84 R CA 2.077 58.226 56.100 0.081 0.000 0.971 84 R CB -0.241 30.088 30.300 0.048 0.000 0.866 84 R HN 0.307 nan 8.270 nan 0.000 0.447 85 D N -0.568 119.722 120.400 -0.184 0.000 2.328 85 D HA 0.047 4.688 4.640 0.001 0.000 0.226 85 D C -0.571 175.460 176.300 -0.448 0.000 1.066 85 D CA 0.485 54.280 54.000 -0.341 0.000 0.861 85 D CB 0.080 40.605 40.800 -0.458 0.000 0.912 85 D HN 0.215 nan 8.370 nan 0.000 0.521 86 Y N -0.288 120.017 120.300 0.008 0.000 2.485 86 Y HA 0.519 5.080 4.550 0.019 0.000 0.345 86 Y C 0.644 176.520 175.900 -0.041 0.000 0.998 86 Y CA -1.058 56.970 58.100 -0.120 0.000 1.059 86 Y CB 1.561 39.873 38.460 -0.247 0.000 1.234 86 Y HN -0.439 nan 8.280 nan 0.000 0.461 87 R N 1.039 121.526 120.500 -0.020 0.000 2.744 87 R HA 0.700 5.041 4.340 0.001 0.000 0.279 87 R C -1.745 174.533 176.300 -0.037 0.000 0.977 87 R CA -1.126 54.964 56.100 -0.017 0.000 0.906 87 R CB 2.450 32.732 30.300 -0.030 0.000 1.197 87 R HN 0.508 nan 8.270 nan 0.000 0.463 88 V N 4.471 124.427 119.914 0.071 0.000 2.357 88 V HA 0.444 4.565 4.120 0.001 0.000 0.284 88 V C -0.166 176.064 176.094 0.227 0.000 1.018 88 V CA -0.661 61.776 62.300 0.227 0.000 0.841 88 V CB 1.461 33.479 31.823 0.326 0.000 0.991 88 V HN 0.484 nan 8.190 nan 0.000 0.437 89 L N 3.693 125.084 121.223 0.280 0.000 2.304 89 L HA 0.695 5.036 4.340 0.001 0.000 0.268 89 L C -0.107 176.967 176.870 0.340 0.000 1.010 89 L CA -0.442 54.585 54.840 0.312 0.000 0.813 89 L CB 1.563 43.757 42.059 0.225 0.000 1.315 89 L HN 0.590 nan 8.230 nan 0.000 0.445 90 E N -0.150 120.214 120.200 0.274 0.000 2.224 90 E HA 0.337 4.688 4.350 0.001 0.000 0.265 90 E C -2.019 174.704 176.600 0.206 0.000 0.878 90 E CA -0.602 55.889 56.400 0.152 0.000 0.759 90 E CB 1.588 31.250 29.700 -0.063 0.000 1.164 90 E HN 0.453 nan 8.360 nan 0.000 0.414 91 Y N 4.639 124.976 120.300 0.062 0.000 2.338 91 Y HA 0.423 4.974 4.550 0.001 0.000 0.328 91 Y C -1.452 174.481 175.900 0.055 0.000 0.965 91 Y CA -1.048 57.095 58.100 0.071 0.000 1.208 91 Y CB 0.955 39.481 38.460 0.110 0.000 1.132 91 Y HN 0.611 nan 8.280 nan 0.000 0.469 92 C N 5.873 124.864 119.300 -0.515 0.000 2.298 92 C HA 0.832 5.293 4.460 0.001 0.000 0.323 92 C C -0.423 174.177 174.990 -0.651 0.000 1.284 92 C CA -0.103 58.637 59.018 -0.464 0.000 1.577 92 C CB -0.285 27.329 27.740 -0.210 0.000 2.249 92 C HN 0.899 nan 8.230 nan 0.000 0.497 93 S N 4.677 120.058 115.700 -0.531 0.000 2.634 93 S HA 0.682 5.152 4.470 0.001 0.000 0.296 93 S C -0.883 173.661 174.600 -0.093 0.000 1.104 93 S CA -0.517 57.498 58.200 -0.308 0.000 0.920 93 S CB 1.244 64.299 63.200 -0.241 0.000 1.111 93 S HN 0.868 nan 8.310 nan 0.000 0.493 94 K N 1.263 121.664 120.400 0.001 0.000 2.211 94 K HA 0.584 4.905 4.320 0.001 0.000 0.237 94 K C -2.663 173.955 176.600 0.031 0.000 1.002 94 K CA -2.522 53.779 56.287 0.024 0.000 0.885 94 K CB 0.900 33.437 32.500 0.062 0.000 1.136 94 K HN 0.403 nan 8.250 nan 0.000 0.448 95 P HA -0.058 nan 4.420 nan 0.000 0.265 95 P C -0.908 176.398 177.300 0.010 0.000 1.193 95 P CA 0.418 63.530 63.100 0.021 0.000 0.765 95 P CB 0.154 31.864 31.700 0.016 0.000 0.823 96 N N 0.308 119.017 118.700 0.015 0.000 2.608 96 N HA -0.145 4.596 4.740 0.001 0.000 0.273 96 N C -0.858 174.632 175.510 -0.033 0.000 1.133 96 N CA 1.383 54.432 53.050 -0.001 0.000 0.726 96 N CB -1.116 37.364 38.487 -0.010 0.000 0.890 96 N HN 0.667 nan 8.380 nan 0.000 0.548 97 T N -1.932 112.627 114.554 0.008 0.000 2.894 97 T HA 0.685 5.036 4.350 0.001 0.000 0.309 97 T C -1.084 173.673 174.700 0.095 0.000 1.208 97 T CA -1.008 61.105 62.100 0.021 0.000 1.016 97 T CB 2.097 71.004 68.868 0.064 0.000 1.192 97 T HN 0.235 nan 8.240 nan 0.000 0.491 98 L N 1.611 122.897 121.223 0.106 0.000 2.408 98 L HA 0.694 5.035 4.340 0.001 0.000 0.268 98 L C -1.383 175.584 176.870 0.163 0.000 0.986 98 L CA -1.100 53.824 54.840 0.140 0.000 0.820 98 L CB 1.911 44.012 42.059 0.071 0.000 1.303 98 L HN 0.912 nan 8.230 nan 0.000 0.411 99 L N 5.606 126.947 121.223 0.196 0.000 2.260 99 L HA 0.425 4.766 4.340 0.001 0.000 0.289 99 L C -0.409 176.554 176.870 0.155 0.000 1.057 99 L CA -0.661 54.267 54.840 0.147 0.000 0.811 99 L CB 0.834 42.933 42.059 0.068 0.000 1.184 99 L HN 0.674 nan 8.230 nan 0.000 0.429 100 L N 6.539 127.839 121.223 0.129 0.000 2.529 100 L HA 0.063 4.404 4.340 0.001 0.000 0.287 100 L C -1.886 175.094 176.870 0.183 0.000 1.241 100 L CA -1.567 53.354 54.840 0.135 0.000 0.857 100 L CB -0.381 41.752 42.059 0.123 0.000 1.113 100 L HN 0.435 nan 8.230 nan 0.000 0.504 101 P HA -0.014 nan 4.420 nan 0.000 0.261 101 P C -0.838 176.476 177.300 0.023 0.000 1.183 101 P CA 0.746 63.919 63.100 0.122 0.000 0.761 101 P CB 0.233 32.009 31.700 0.127 0.000 0.785 102 H N 1.263 120.128 119.070 -0.342 0.000 2.902 102 H HA 0.436 4.992 4.556 0.000 0.000 0.297 102 H C -1.430 173.694 175.328 -0.340 0.000 1.406 102 H CA -0.715 55.036 56.048 -0.493 0.000 1.134 102 H CB 1.420 30.451 29.762 -1.219 0.000 1.833 102 H HN 0.598 nan 8.280 nan 0.000 0.527 103 H N -0.208 118.724 119.070 -0.230 0.000 2.895 103 H HA 0.572 5.128 4.556 -0.000 0.000 0.373 103 H C -1.451 173.995 175.328 0.196 0.000 1.174 103 H CA -0.594 55.429 56.048 -0.042 0.000 1.144 103 H CB 2.318 32.098 29.762 0.029 0.000 1.793 103 H HN 0.568 nan 8.280 nan 0.000 0.551 104 S N 0.746 116.674 115.700 0.380 0.000 2.537 104 S HA 0.076 4.547 4.470 0.001 0.000 0.301 104 S C 0.735 175.472 174.600 0.229 0.000 1.092 104 S CA -0.318 58.062 58.200 0.299 0.000 1.048 104 S CB 1.207 64.575 63.200 0.280 0.000 1.053 104 S HN 0.763 nan 8.310 nan 0.000 0.501 105 D N 2.309 122.801 120.400 0.153 0.000 2.348 105 D HA 0.015 4.656 4.640 0.001 0.000 0.216 105 D C 0.209 176.336 176.300 -0.288 0.000 0.970 105 D CA 0.317 54.300 54.000 -0.027 0.000 0.889 105 D CB -0.146 40.649 40.800 -0.008 0.000 0.912 105 D HN 0.296 nan 8.370 nan 0.000 0.524 106 S N -0.036 115.580 115.700 -0.140 0.000 2.638 106 S HA 0.415 4.886 4.470 0.001 0.000 0.302 106 S C -0.940 173.685 174.600 0.041 0.000 1.096 106 S CA -1.039 57.066 58.200 -0.158 0.000 0.953 106 S CB 1.713 64.853 63.200 -0.099 0.000 1.107 106 S HN 0.078 nan 8.310 nan 0.000 0.503 107 D N 0.882 121.369 120.400 0.145 0.000 2.302 107 D HA 0.530 5.171 4.640 0.001 0.000 0.248 107 D C -0.746 175.597 176.300 0.072 0.000 1.094 107 D CA -0.395 53.677 54.000 0.121 0.000 0.897 107 D CB 0.330 41.215 40.800 0.142 0.000 1.200 107 D HN 0.251 nan 8.370 nan 0.000 0.429 108 L N 0.952 122.191 121.223 0.025 0.000 2.346 108 L HA 0.496 4.837 4.340 0.001 0.000 0.274 108 L C -0.975 175.908 176.870 0.023 0.000 1.007 108 L CA -1.291 53.563 54.840 0.023 0.000 0.818 108 L CB 1.450 43.490 42.059 -0.031 0.000 1.284 108 L HN 0.279 nan 8.230 nan 0.000 0.424 109 L N 3.574 124.859 121.223 0.104 0.000 2.337 109 L HA 0.488 4.829 4.340 0.001 0.000 0.269 109 L C -0.842 176.088 176.870 0.100 0.000 1.018 109 L CA -0.221 54.681 54.840 0.103 0.000 0.876 109 L CB 1.405 43.574 42.059 0.183 0.000 1.236 109 L HN 0.318 nan 8.230 nan 0.000 0.436 110 V N 6.527 126.451 119.914 0.017 0.000 2.389 110 V HA 0.293 4.413 4.120 0.001 0.000 0.264 110 V C 0.127 176.235 176.094 0.024 0.000 1.049 110 V CA -0.273 62.042 62.300 0.025 0.000 0.932 110 V CB 0.838 32.642 31.823 -0.032 0.000 1.011 110 V HN 0.594 nan 8.190 nan 0.000 0.475 111 L N 5.527 126.784 121.223 0.056 0.000 2.298 111 L HA 0.592 4.932 4.340 0.001 0.000 0.284 111 L C -0.360 176.544 176.870 0.056 0.000 1.013 111 L CA -0.879 53.985 54.840 0.040 0.000 0.824 111 L CB 1.359 43.436 42.059 0.030 0.000 1.221 111 L HN 0.223 nan 8.230 nan 0.000 0.418 112 V N 5.087 125.029 119.914 0.047 0.000 2.397 112 V HA 0.050 4.170 4.120 0.001 0.000 0.262 112 V C 1.261 177.382 176.094 0.045 0.000 1.047 112 V CA -0.068 62.268 62.300 0.059 0.000 1.003 112 V CB 0.638 32.496 31.823 0.058 0.000 1.037 112 V HN 0.709 nan 8.190 nan 0.000 0.480 113 L N 2.593 123.844 121.223 0.047 0.000 2.446 113 L HA 0.395 4.736 4.340 0.001 0.000 0.219 113 L C 0.884 177.770 176.870 0.026 0.000 1.116 113 L CA 0.677 55.537 54.840 0.033 0.000 0.844 113 L CB -0.022 42.057 42.059 0.032 0.000 0.970 113 L HN 0.612 nan 8.230 nan 0.000 0.457 114 E N -0.097 120.120 120.200 0.030 0.000 2.291 114 E HA 0.482 4.832 4.350 0.001 0.000 0.276 114 E C -0.043 176.573 176.600 0.027 0.000 0.896 114 E CA 0.106 56.519 56.400 0.021 0.000 0.774 114 E CB 1.517 31.222 29.700 0.010 0.000 1.227 114 E HN 0.129 nan 8.360 nan 0.000 0.413 115 G N 3.185 112.001 108.800 0.026 0.000 2.512 115 G HA2 -0.236 3.725 3.960 0.001 0.000 0.240 115 G HA3 -0.236 3.725 3.960 0.001 0.000 0.240 115 G C -0.835 174.089 174.900 0.042 0.000 1.246 115 G CA 0.150 45.268 45.100 0.031 0.000 0.919 115 G HN 0.767 nan 8.290 nan 0.000 0.577 116 Q N -1.391 118.439 119.800 0.051 0.000 2.472 116 Q HA 0.801 5.142 4.340 0.001 0.000 0.281 116 Q C -0.729 175.318 176.000 0.078 0.000 0.997 116 Q CA -0.427 55.412 55.803 0.060 0.000 0.828 116 Q CB 1.793 30.562 28.738 0.051 0.000 1.443 116 Q HN 2.453 nan 8.270 nan 0.000 0.390 117 A N 1.212 124.085 122.820 0.089 0.000 2.606 117 A HA 0.752 5.073 4.320 0.001 0.000 0.293 117 A C -1.774 175.875 177.584 0.108 0.000 1.082 117 A CA -0.707 51.396 52.037 0.110 0.000 0.685 117 A CB 1.641 20.722 19.000 0.134 0.000 1.284 117 A HN 0.619 nan 8.150 nan 0.000 0.408 118 I N 1.115 121.757 120.570 0.121 0.000 2.307 118 I HA 0.439 4.610 4.170 0.001 0.000 0.289 118 I C -0.903 175.285 176.117 0.118 0.000 1.021 118 I CA -0.358 61.014 61.300 0.120 0.000 1.224 118 I CB 1.248 39.321 38.000 0.122 0.000 1.376 118 I HN 0.530 nan 8.210 nan 0.000 0.470 119 L N 8.773 130.071 121.223 0.126 0.000 2.296 119 L HA 0.656 4.997 4.340 0.001 0.000 0.286 119 L C -0.940 175.998 176.870 0.112 0.000 1.023 119 L CA -0.366 54.532 54.840 0.097 0.000 0.812 119 L CB 1.533 43.621 42.059 0.048 0.000 1.223 119 L HN 0.282 nan 8.230 nan 0.000 0.421 120 V N 6.329 126.174 119.914 -0.116 0.000 2.443 120 V HA 0.446 4.566 4.120 0.001 0.000 0.293 120 V C -0.360 175.607 176.094 -0.212 0.000 1.021 120 V CA -0.649 61.524 62.300 -0.211 0.000 0.848 120 V CB 1.409 32.884 31.823 -0.580 0.000 0.998 120 V HN 0.557 nan 8.190 nan 0.000 0.424 121 L N 5.079 126.312 121.223 0.017 0.000 2.282 121 L HA 0.706 5.046 4.340 0.001 0.000 0.288 121 L C -0.249 176.656 176.870 0.058 0.000 1.033 121 L CA -0.798 54.075 54.840 0.056 0.000 0.807 121 L CB 1.519 43.638 42.059 0.100 0.000 1.209 121 L HN 0.330 nan 8.230 nan 0.000 0.423 122 V N 2.720 122.682 119.914 0.080 0.000 2.567 122 V HA 0.376 4.496 4.120 0.001 0.000 0.289 122 V C -0.097 176.037 176.094 0.066 0.000 1.049 122 V CA -0.465 61.889 62.300 0.090 0.000 0.969 122 V CB 1.407 33.308 31.823 0.130 0.000 0.995 122 V HN 0.848 nan 8.190 nan 0.000 0.471 123 N N 3.734 122.465 118.700 0.052 0.000 2.312 123 N HA 0.450 5.191 4.740 0.001 0.000 0.296 123 N C -2.217 173.311 175.510 0.029 0.000 1.193 123 N CA -1.452 51.618 53.050 0.032 0.000 0.773 123 N CB 2.041 40.543 38.487 0.025 0.000 1.435 123 N HN 0.285 nan 8.380 nan 0.000 0.484 124 P HA -0.172 nan 4.420 nan 0.000 0.218 124 P C -0.718 176.592 177.300 0.016 0.000 1.146 124 P CA 1.569 64.677 63.100 0.013 0.000 0.820 124 P CB -0.115 31.586 31.700 0.001 0.000 0.778 125 D N -2.550 117.859 120.400 0.015 0.000 2.938 125 D HA 0.529 5.169 4.640 0.001 0.000 0.369 125 D C 0.509 176.820 176.300 0.018 0.000 1.301 125 D CA -0.684 53.325 54.000 0.015 0.000 0.805 125 D CB 0.387 41.192 40.800 0.008 0.000 1.161 125 D HN 0.172 nan 8.370 nan 0.000 0.474 126 G N -0.406 108.410 108.800 0.027 0.000 2.345 126 G HA2 0.430 4.391 3.960 0.001 0.000 0.285 126 G HA3 0.430 4.391 3.960 0.001 0.000 0.285 126 G C -1.654 173.269 174.900 0.038 0.000 1.297 126 G CA -1.212 43.904 45.100 0.026 0.000 0.875 126 G HN 0.230 nan 8.290 nan 0.000 0.506 127 R N -0.604 119.912 120.500 0.026 0.000 2.629 127 R HA 0.515 4.856 4.340 0.001 0.000 0.266 127 R C -2.057 174.234 176.300 -0.015 0.000 1.051 127 R CA -0.731 55.385 56.100 0.027 0.000 0.895 127 R CB 2.264 32.592 30.300 0.046 0.000 1.246 127 R HN 0.654 nan 8.270 nan 0.000 0.459 128 D N 0.467 120.847 120.400 -0.034 0.000 2.780 128 D HA 0.397 5.038 4.640 0.001 0.000 0.242 128 D C -1.178 175.005 176.300 -0.195 0.000 1.135 128 D CA -0.550 53.357 54.000 -0.156 0.000 0.859 128 D CB 2.360 43.050 40.800 -0.183 0.000 1.530 128 D HN 0.208 nan 8.370 nan 0.000 0.493 129 T N 0.890 115.257 114.554 -0.312 0.000 2.856 129 T HA 0.531 4.882 4.350 0.001 0.000 0.283 129 T C -1.123 173.334 174.700 -0.405 0.000 1.008 129 T CA -0.639 61.339 62.100 -0.204 0.000 0.997 129 T CB 0.697 69.527 68.868 -0.064 0.000 0.992 129 T HN 0.237 nan 8.240 nan 0.000 0.454 130 Y N 0.716 121.008 120.300 -0.013 0.000 2.442 130 Y HA 0.522 5.073 4.550 0.002 0.000 0.344 130 Y C 0.177 176.081 175.900 0.006 0.000 0.976 130 Y CA -1.150 56.946 58.100 -0.006 0.000 1.040 130 Y CB 1.821 40.270 38.460 -0.017 0.000 1.228 130 Y HN 0.272 nan 8.280 nan 0.000 0.451 131 K N 4.175 124.682 120.400 0.178 0.000 2.240 131 K HA 0.545 4.866 4.320 0.001 0.000 0.271 131 K C -1.736 174.930 176.600 0.110 0.000 1.018 131 K CA -0.469 55.889 56.287 0.119 0.000 0.874 131 K CB 0.742 33.287 32.500 0.075 0.000 1.098 131 K HN 0.726 nan 8.250 nan 0.000 0.458 132 L N 4.757 126.035 121.223 0.092 0.000 2.325 132 L HA 0.373 4.714 4.340 0.001 0.000 0.281 132 L C 0.083 176.988 176.870 0.059 0.000 1.004 132 L CA -0.835 54.045 54.840 0.067 0.000 0.823 132 L CB 1.631 43.721 42.059 0.051 0.000 1.236 132 L HN 0.524 nan 8.230 nan 0.000 0.415 133 D N 1.707 122.136 120.400 0.048 0.000 2.385 133 D HA 0.154 4.795 4.640 0.001 0.000 0.254 133 D C -0.264 176.058 176.300 0.036 0.000 1.053 133 D CA -0.901 53.123 54.000 0.041 0.000 0.992 133 D CB 0.983 41.804 40.800 0.035 0.000 1.145 133 D HN 0.433 nan 8.370 nan 0.000 0.523 134 Q N -0.614 119.206 119.800 0.032 0.000 2.658 134 Q HA 0.118 4.459 4.340 0.001 0.000 0.367 134 Q C 1.060 177.072 176.000 0.022 0.000 1.107 134 Q CA 1.739 57.558 55.803 0.027 0.000 1.128 134 Q CB -0.199 28.552 28.738 0.023 0.000 1.099 134 Q HN 0.831 nan 8.270 nan 0.000 0.418 135 G N 2.944 111.756 108.800 0.020 0.000 2.179 135 G HA2 -0.244 3.717 3.960 0.001 0.000 0.260 135 G HA3 -0.244 3.717 3.960 0.001 0.000 0.260 135 G C -0.454 174.451 174.900 0.009 0.000 0.977 135 G CA 0.136 45.244 45.100 0.012 0.000 0.641 135 G HN 0.700 nan 8.290 nan 0.000 0.533 136 D N 0.986 121.394 120.400 0.013 0.000 2.304 136 D HA 0.706 5.347 4.640 0.001 0.000 0.247 136 D C 0.523 176.820 176.300 -0.004 0.000 1.089 136 D CA 1.041 55.045 54.000 0.007 0.000 0.910 136 D CB 1.475 42.284 40.800 0.015 0.000 1.199 136 D HN 0.820 nan 8.370 nan 0.000 0.426 137 A N 1.767 124.576 122.820 -0.019 0.000 2.469 137 A HA 0.844 5.165 4.320 0.001 0.000 0.299 137 A C -1.028 176.518 177.584 -0.064 0.000 1.098 137 A CA -0.673 51.345 52.037 -0.032 0.000 0.737 137 A CB 1.393 20.379 19.000 -0.024 0.000 1.312 137 A HN 0.561 nan 8.150 nan 0.000 0.414 138 I N 0.314 120.829 120.570 -0.090 0.000 2.752 138 I HA 0.301 4.471 4.170 0.001 0.000 0.290 138 I C -1.338 174.691 176.117 -0.148 0.000 1.507 138 I CA -0.570 60.642 61.300 -0.146 0.000 1.038 138 I CB 1.641 39.482 38.000 -0.265 0.000 1.390 138 I HN 0.659 nan 8.210 nan 0.000 0.435 139 K N 7.578 127.905 120.400 -0.122 0.000 2.234 139 K HA 0.481 4.802 4.320 0.001 0.000 0.282 139 K C -1.260 175.247 176.600 -0.154 0.000 1.039 139 K CA -0.314 55.914 56.287 -0.098 0.000 0.928 139 K CB 0.826 33.301 32.500 -0.042 0.000 1.039 139 K HN 0.565 nan 8.250 nan 0.000 0.470 140 I N 4.568 125.030 120.570 -0.180 0.000 2.330 140 I HA 0.092 4.263 4.170 0.001 0.000 0.289 140 I C 0.472 176.518 176.117 -0.118 0.000 1.001 140 I CA -0.699 60.462 61.300 -0.231 0.000 1.193 140 I CB 1.498 39.220 38.000 -0.463 0.000 1.345 140 I HN 0.378 nan 8.210 nan 0.000 0.461 141 Q N 3.986 123.745 119.800 -0.069 0.000 2.333 141 Q HA 0.231 4.572 4.340 0.001 0.000 0.299 141 Q C 0.089 176.104 176.000 0.026 0.000 1.067 141 Q CA 0.059 55.859 55.803 -0.005 0.000 0.943 141 Q CB 1.013 29.747 28.738 -0.007 0.000 1.233 141 Q HN 0.763 nan 8.270 nan 0.000 0.401 142 A N 1.207 124.096 122.820 0.116 0.000 2.386 142 A HA 0.516 4.836 4.320 0.001 0.000 0.248 142 A C 1.175 178.819 177.584 0.100 0.000 1.082 142 A CA 0.590 52.712 52.037 0.141 0.000 0.789 142 A CB 0.078 19.213 19.000 0.225 0.000 1.025 142 A HN 1.036 nan 8.150 nan 0.000 0.490 143 G N 0.381 109.221 108.800 0.067 0.000 2.258 143 G HA2 -0.210 3.751 3.960 0.001 0.000 0.233 143 G HA3 -0.210 3.751 3.960 0.001 0.000 0.233 143 G C 0.528 175.380 174.900 -0.079 0.000 1.006 143 G CA 0.467 45.522 45.100 -0.075 0.000 0.620 143 G HN 1.215 nan 8.290 nan 0.000 0.511 144 T N 4.415 118.983 114.554 0.023 0.000 2.884 144 T HA 0.525 4.875 4.350 0.001 0.000 0.298 144 T C -2.392 172.428 174.700 0.201 0.000 0.998 144 T CA -0.175 61.958 62.100 0.055 0.000 1.124 144 T CB 1.987 70.866 68.868 0.018 0.000 0.931 144 T HN 0.235 nan 8.240 nan 0.000 0.531 145 P HA 0.614 nan 4.420 nan 0.000 0.298 145 P C -1.163 176.265 177.300 0.214 0.000 1.314 145 P CA -0.681 62.534 63.100 0.191 0.000 0.854 145 P CB 0.749 32.549 31.700 0.166 0.000 1.019 146 F N 0.605 120.448 119.950 -0.177 0.000 2.686 146 F HA 0.755 5.282 4.527 0.001 0.000 0.311 146 F C -1.616 174.103 175.800 -0.136 0.000 1.128 146 F CA -1.609 56.261 58.000 -0.217 0.000 0.946 146 F CB 0.741 39.594 39.000 -0.244 0.000 1.336 146 F HN 0.327 nan 8.300 nan 0.000 0.457 147 Y N 0.046 120.363 120.300 0.029 0.000 2.633 147 Y HA 0.911 5.462 4.550 0.002 0.000 0.339 147 Y C -1.718 174.269 175.900 0.146 0.000 1.045 147 Y CA -1.991 56.105 58.100 -0.008 0.000 1.098 147 Y CB 1.315 39.784 38.460 0.016 0.000 1.296 147 Y HN 0.821 nan 8.280 nan 0.000 0.494 148 L N 1.647 123.026 121.223 0.259 0.000 2.309 148 L HA 0.738 5.078 4.340 0.001 0.000 0.261 148 L C -1.193 175.839 176.870 0.269 0.000 1.021 148 L CA -0.908 54.068 54.840 0.227 0.000 0.823 148 L CB 2.605 44.782 42.059 0.198 0.000 1.366 148 L HN 0.689 nan 8.230 nan 0.000 0.423 149 I N 1.304 122.013 120.570 0.231 0.000 2.685 149 I HA 0.202 4.373 4.170 0.001 0.000 0.289 149 I C -1.088 175.127 176.117 0.163 0.000 1.292 149 I CA -0.403 61.016 61.300 0.198 0.000 1.050 149 I CB 2.168 40.280 38.000 0.187 0.000 1.301 149 I HN 0.548 nan 8.210 nan 0.000 0.425 150 N N 7.244 126.029 118.700 0.141 0.000 2.426 150 N HA 0.414 5.155 4.740 0.001 0.000 0.257 150 N C -2.611 172.944 175.510 0.076 0.000 1.002 150 N CA -1.382 51.730 53.050 0.103 0.000 0.942 150 N CB 1.516 40.053 38.487 0.083 0.000 1.112 150 N HN 0.161 nan 8.380 nan 0.000 0.499 151 P HA -0.015 nan 4.420 nan 0.000 0.271 151 P C 0.322 177.646 177.300 0.039 0.000 1.244 151 P CA 0.036 63.169 63.100 0.054 0.000 0.793 151 P CB 0.517 32.250 31.700 0.054 0.000 0.984 152 D N 0.616 121.035 120.400 0.033 0.000 4.571 152 D HA -0.305 4.336 4.640 0.001 0.000 0.199 152 D C 0.451 176.763 176.300 0.019 0.000 1.401 152 D CA 1.193 55.207 54.000 0.023 0.000 0.989 152 D CB -0.735 40.079 40.800 0.023 0.000 0.824 152 D HN 0.374 nan 8.370 nan 0.000 0.562 153 N N -0.884 117.829 118.700 0.023 0.000 2.097 153 N HA -0.210 4.531 4.740 0.001 0.000 0.203 153 N C 0.575 176.094 175.510 0.015 0.000 1.391 153 N CA 1.418 54.480 53.050 0.020 0.000 0.824 153 N CB 0.025 38.526 38.487 0.024 0.000 0.928 153 N HN 0.400 nan 8.380 nan 0.000 0.411 154 N N -1.660 117.049 118.700 0.015 0.000 1.941 154 N HA 0.046 4.787 4.740 0.001 0.000 0.229 154 N C -0.632 174.884 175.510 0.012 0.000 1.397 154 N CA -0.090 52.968 53.050 0.012 0.000 0.824 154 N CB 0.570 39.063 38.487 0.011 0.000 1.083 154 N HN 0.405 nan 8.380 nan 0.000 0.488 155 Q N 0.033 119.841 119.800 0.014 0.000 2.418 155 Q HA 0.433 4.774 4.340 0.001 0.000 0.276 155 Q C -1.131 174.875 176.000 0.011 0.000 1.081 155 Q CA -0.725 55.084 55.803 0.011 0.000 0.864 155 Q CB 1.408 30.152 28.738 0.010 0.000 1.384 155 Q HN 0.076 nan 8.270 nan 0.000 0.467 156 N N 1.189 119.891 118.700 0.003 0.000 2.508 156 N HA 0.298 5.038 4.740 0.001 0.000 0.285 156 N C -0.781 174.728 175.510 -0.002 0.000 1.144 156 N CA -0.346 52.699 53.050 -0.008 0.000 0.978 156 N CB 0.954 39.424 38.487 -0.028 0.000 1.180 156 N HN 0.393 nan 8.380 nan 0.000 0.484 157 L N 0.712 121.932 121.223 -0.006 0.000 2.307 157 L HA 0.529 4.870 4.340 0.001 0.000 0.282 157 L C -0.120 176.739 176.870 -0.020 0.000 1.051 157 L CA -0.374 54.477 54.840 0.019 0.000 0.804 157 L CB 0.834 42.937 42.059 0.073 0.000 1.197 157 L HN 0.507 nan 8.230 nan 0.000 0.431 158 R N 5.360 125.868 120.500 0.014 0.000 2.451 158 R HA 0.719 5.059 4.340 0.001 0.000 0.307 158 R C -1.704 174.641 176.300 0.075 0.000 0.965 158 R CA -0.369 55.736 56.100 0.008 0.000 0.865 158 R CB 0.933 31.232 30.300 -0.002 0.000 1.174 158 R HN 0.849 nan 8.270 nan 0.000 0.455 159 I N 5.333 125.984 120.570 0.134 0.000 2.533 159 I HA 0.322 4.493 4.170 0.001 0.000 0.290 159 I C -1.021 175.211 176.117 0.193 0.000 1.056 159 I CA -1.131 60.284 61.300 0.193 0.000 1.057 159 I CB 2.257 40.437 38.000 0.301 0.000 1.240 159 I HN 0.535 nan 8.210 nan 0.000 0.423 160 L N 7.080 128.399 121.223 0.159 0.000 2.287 160 L HA 0.429 4.769 4.340 0.001 0.000 0.287 160 L C -0.628 176.360 176.870 0.197 0.000 1.022 160 L CA -0.357 54.592 54.840 0.182 0.000 0.814 160 L CB 0.495 42.648 42.059 0.157 0.000 1.217 160 L HN 0.464 nan 8.230 nan 0.000 0.420 161 K N 5.591 126.128 120.400 0.229 0.000 2.293 161 K HA 0.274 4.595 4.320 0.001 0.000 0.267 161 K C -1.151 175.617 176.600 0.280 0.000 1.010 161 K CA -0.574 55.838 56.287 0.209 0.000 0.875 161 K CB 1.621 34.226 32.500 0.174 0.000 1.106 161 K HN 0.321 nan 8.250 nan 0.000 0.450 162 F N 2.788 122.793 119.950 0.092 0.000 2.375 162 F HA 0.268 4.795 4.527 0.000 0.000 0.362 162 F C -0.027 175.847 175.800 0.124 0.000 1.129 162 F CA -0.925 57.139 58.000 0.107 0.000 1.154 162 F CB 0.467 39.505 39.000 0.063 0.000 1.205 162 F HN 0.544 nan 8.300 nan 0.000 0.513 163 A N 6.610 129.328 122.820 -0.170 0.000 2.290 163 A HA 0.690 5.011 4.320 0.001 0.000 0.310 163 A C -0.925 176.566 177.584 -0.154 0.000 1.202 163 A CA -0.484 51.492 52.037 -0.101 0.000 0.837 163 A CB 0.137 19.115 19.000 -0.036 0.000 1.139 163 A HN 0.574 nan 8.150 nan 0.000 0.509 164 I N 2.416 122.984 120.570 -0.003 0.000 2.382 164 I HA 0.310 4.481 4.170 0.001 0.000 0.286 164 I C 0.776 176.897 176.117 0.007 0.000 1.002 164 I CA 0.003 61.343 61.300 0.067 0.000 1.135 164 I CB 1.808 39.938 38.000 0.216 0.000 1.288 164 I HN 0.663 nan 8.210 nan 0.000 0.448 165 T N 2.420 116.920 114.554 -0.090 0.000 2.882 165 T HA 0.534 4.885 4.350 0.001 0.000 0.287 165 T C 0.470 175.163 174.700 -0.011 0.000 0.992 165 T CA -0.302 61.738 62.100 -0.100 0.000 1.076 165 T CB 0.896 69.694 68.868 -0.118 0.000 0.961 165 T HN 0.518 nan 8.240 nan 0.000 0.490 166 F N 0.726 120.648 119.950 -0.046 0.000 2.815 166 F HA 0.349 4.869 4.527 -0.011 0.000 0.328 166 F C 1.921 177.708 175.800 -0.022 0.000 0.982 166 F CA -0.842 57.136 58.000 -0.037 0.000 1.154 166 F CB -0.019 38.965 39.000 -0.026 0.000 0.980 166 F HN 0.523 nan 8.300 nan 0.000 0.603 167 R N 0.755 121.214 120.500 -0.067 0.000 2.123 167 R HA 0.301 4.641 4.340 0.001 0.000 0.209 167 R C 0.465 176.759 176.300 -0.010 0.000 1.078 167 R CA 0.183 56.283 56.100 -0.000 0.000 1.028 167 R CB -0.192 30.077 30.300 -0.051 0.000 0.939 167 R HN 0.055 nan 8.270 nan 0.000 0.463 168 R N 2.019 122.491 120.500 -0.047 0.000 2.358 168 R HA 0.367 4.708 4.340 0.001 0.000 0.309 168 R C -2.711 173.566 176.300 -0.040 0.000 1.026 168 R CA -2.644 53.437 56.100 -0.031 0.000 0.909 168 R CB 1.144 31.425 30.300 -0.032 0.000 1.153 168 R HN -0.047 nan 8.270 nan 0.000 0.515 169 P HA 0.083 nan 4.420 nan 0.000 0.262 169 P C 0.406 177.681 177.300 -0.041 0.000 1.182 169 P CA 1.067 64.143 63.100 -0.039 0.000 0.761 169 P CB 0.934 32.614 31.700 -0.033 0.000 0.795 170 G N 2.036 110.802 108.800 -0.057 0.000 2.166 170 G HA2 -0.230 3.731 3.960 0.001 0.000 0.260 170 G HA3 -0.230 3.731 3.960 0.001 0.000 0.260 170 G C 0.170 175.049 174.900 -0.036 0.000 0.986 170 G CA 0.415 45.493 45.100 -0.037 0.000 0.683 170 G HN 0.596 nan 8.290 nan 0.000 0.527 171 T N -0.491 114.036 114.554 -0.046 0.000 2.823 171 T HA 0.607 4.958 4.350 0.001 0.000 0.279 171 T C -0.555 174.117 174.700 -0.047 0.000 0.998 171 T CA -0.057 62.020 62.100 -0.039 0.000 0.994 171 T CB 2.711 71.560 68.868 -0.031 0.000 0.960 171 T HN 0.892 nan 8.240 nan 0.000 0.448 172 V N 2.852 122.750 119.914 -0.028 0.000 2.482 172 V HA 0.618 4.739 4.120 0.001 0.000 0.295 172 V C -1.445 174.652 176.094 0.004 0.000 1.026 172 V CA -0.599 61.694 62.300 -0.013 0.000 0.856 172 V CB 1.779 33.600 31.823 -0.002 0.000 1.001 172 V HN 0.828 nan 8.190 nan 0.000 0.424 173 E N 4.000 124.213 120.200 0.022 0.000 2.176 173 E HA 0.546 4.897 4.350 0.001 0.000 0.267 173 E C -1.378 175.249 176.600 0.045 0.000 0.893 173 E CA -0.439 55.959 56.400 -0.003 0.000 0.761 173 E CB 1.500 31.219 29.700 0.032 0.000 1.133 173 E HN 0.718 nan 8.360 nan 0.000 0.409 174 D N 3.060 123.434 120.400 -0.042 0.000 2.233 174 D HA 0.234 4.874 4.640 0.001 0.000 0.240 174 D C -0.590 175.573 176.300 -0.228 0.000 1.074 174 D CA -0.284 53.696 54.000 -0.034 0.000 0.838 174 D CB 0.649 41.387 40.800 -0.103 0.000 1.124 174 D HN 0.255 nan 8.370 nan 0.000 0.475 175 F N 1.664 121.388 119.950 -0.378 0.000 2.385 175 F HA 0.327 4.854 4.527 -0.001 0.000 0.360 175 F C 0.092 175.816 175.800 -0.127 0.000 1.122 175 F CA -0.765 57.047 58.000 -0.314 0.000 1.090 175 F CB 0.537 39.017 39.000 -0.868 0.000 1.150 175 F HN 0.134 nan 8.300 nan 0.000 0.472 176 F N 4.257 124.376 119.950 0.281 0.000 2.410 176 F HA 0.220 4.748 4.527 0.001 0.000 0.349 176 F C 0.998 176.819 175.800 0.035 0.000 1.117 176 F CA -0.642 57.453 58.000 0.159 0.000 1.104 176 F CB 0.991 39.980 39.000 -0.019 0.000 1.122 176 F HN 0.298 nan 8.300 nan 0.000 0.483 177 L N 1.629 122.897 121.223 0.075 0.000 2.275 177 L HA -0.053 4.288 4.340 0.001 0.000 0.215 177 L C 0.835 177.637 176.870 -0.114 0.000 1.119 177 L CA 1.066 55.799 54.840 -0.179 0.000 0.790 177 L CB -1.390 40.654 42.059 -0.025 0.000 0.919 177 L HN 0.508 nan 8.230 nan 0.000 0.443 178 S N -2.051 113.659 115.700 0.017 0.000 2.638 178 S HA 0.596 5.067 4.470 0.001 0.000 0.298 178 S C 0.088 174.688 174.600 0.001 0.000 1.111 178 S CA -0.750 57.452 58.200 0.004 0.000 1.027 178 S CB 2.029 65.241 63.200 0.020 0.000 1.064 178 S HN 0.093 nan 8.310 nan 0.000 0.525 179 S N 1.351 117.040 115.700 -0.017 0.000 2.509 179 S HA 0.856 5.326 4.470 0.001 0.000 0.297 179 S C 0.233 174.820 174.600 -0.021 0.000 1.118 179 S CA -0.698 57.492 58.200 -0.017 0.000 1.074 179 S CB 1.501 64.695 63.200 -0.010 0.000 1.038 179 S HN 0.996 nan 8.310 nan 0.000 0.498 180 T N -0.788 113.752 114.554 -0.023 0.000 2.647 180 T HA 0.562 4.912 4.350 0.001 0.000 0.295 180 T C -2.021 172.678 174.700 -0.001 0.000 1.126 180 T CA -1.057 61.038 62.100 -0.009 0.000 1.040 180 T CB 0.869 69.727 68.868 -0.017 0.000 1.472 180 T HN 0.324 nan 8.240 nan 0.000 0.500 181 K N 1.776 122.183 120.400 0.011 0.000 2.300 181 K HA 0.661 4.982 4.320 0.001 0.000 0.264 181 K C 0.152 176.747 176.600 -0.008 0.000 1.083 181 K CA -0.816 55.468 56.287 -0.006 0.000 0.958 181 K CB 0.749 33.239 32.500 -0.017 0.000 1.318 181 K HN 0.666 nan 8.250 nan 0.000 0.448 182 R N 0.340 120.833 120.500 -0.012 0.000 2.145 182 R HA 0.162 4.502 4.340 0.001 0.000 0.029 182 R C -0.651 175.635 176.300 -0.023 0.000 0.820 182 R CA 0.066 56.157 56.100 -0.016 0.000 3.384 182 R CB -0.370 29.950 30.300 0.034 0.000 0.869 182 R HN 0.446 nan 8.270 nan 0.000 0.563 183 L N 0.576 121.783 121.223 -0.027 0.000 2.720 183 L HA 0.639 4.980 4.340 0.001 0.000 0.261 183 L C -2.615 174.242 176.870 -0.022 0.000 1.046 183 L CA -1.430 53.394 54.840 -0.027 0.000 0.886 183 L CB 2.343 44.377 42.059 -0.042 0.000 1.493 183 L HN 0.002 nan 8.230 nan 0.000 0.407 184 P HA 0.392 nan 4.420 nan 0.000 0.350 184 P C -1.518 175.799 177.300 0.028 0.000 1.140 184 P CA -0.623 62.481 63.100 0.006 0.000 0.792 184 P CB 1.287 32.994 31.700 0.012 0.000 1.412 185 S N -0.626 115.083 115.700 0.014 0.000 2.528 185 S HA 0.134 4.605 4.470 0.001 0.000 0.277 185 S C 1.087 175.693 174.600 0.011 0.000 1.297 185 S CA -0.405 57.778 58.200 -0.027 0.000 1.052 185 S CB -0.552 62.600 63.200 -0.079 0.000 0.917 185 S HN 0.407 nan 8.310 nan 0.000 0.492 186 Y N 4.186 124.579 120.300 0.154 0.000 2.384 186 Y HA 0.010 4.562 4.550 0.004 0.000 0.289 186 Y C 1.381 177.387 175.900 0.176 0.000 1.152 186 Y CA 0.849 59.046 58.100 0.162 0.000 1.258 186 Y CB -0.732 37.886 38.460 0.263 0.000 0.979 186 Y HN 0.597 nan 8.280 nan 0.000 0.549 187 L N 0.731 122.010 121.223 0.093 0.000 2.362 187 L HA -0.143 4.198 4.340 0.001 0.000 0.219 187 L C 2.334 179.408 176.870 0.340 0.000 1.134 187 L CA 1.362 56.404 54.840 0.336 0.000 0.807 187 L CB -0.553 41.642 42.059 0.226 0.000 0.927 187 L HN 0.506 nan 8.230 nan 0.000 0.447 188 S N -0.932 114.873 115.700 0.175 0.000 2.607 188 S HA 0.051 4.521 4.470 0.001 0.000 0.224 188 S C 1.833 176.493 174.600 0.100 0.000 0.969 188 S CA 0.444 58.737 58.200 0.155 0.000 0.927 188 S CB 0.057 63.317 63.200 0.101 0.000 0.772 188 S HN 0.317 nan 8.310 nan 0.000 0.533 189 A N 0.533 123.349 122.820 -0.007 0.000 2.123 189 A HA 0.399 4.720 4.320 0.001 0.000 0.214 189 A C 0.354 177.780 177.584 -0.264 0.000 1.152 189 A CA -0.042 51.892 52.037 -0.172 0.000 0.728 189 A CB -0.470 18.357 19.000 -0.288 0.000 0.814 189 A HN 0.465 nan 8.150 nan 0.000 0.464 190 F N 1.157 121.196 119.950 0.149 0.000 2.418 190 F HA 0.338 4.865 4.527 0.001 0.000 0.341 190 F C 1.383 177.239 175.800 0.092 0.000 1.120 190 F CA -0.242 57.837 58.000 0.132 0.000 1.232 190 F CB 0.825 39.977 39.000 0.254 0.000 1.175 190 F HN 0.113 nan 8.300 nan 0.000 0.569 191 S N 2.397 118.222 115.700 0.208 0.000 2.576 191 S HA 0.166 4.637 4.470 0.001 0.000 0.276 191 S C 1.036 175.748 174.600 0.187 0.000 1.339 191 S CA -0.813 57.441 58.200 0.090 0.000 1.039 191 S CB 0.880 64.053 63.200 -0.044 0.000 0.902 191 S HN 0.700 nan 8.310 nan 0.000 0.516 192 K N 3.005 123.442 120.400 0.062 0.000 2.049 192 K HA -0.299 4.022 4.320 0.001 0.000 0.219 192 K C 1.932 178.651 176.600 0.199 0.000 1.056 192 K CA 2.537 58.847 56.287 0.038 0.000 0.946 192 K CB -0.837 31.536 32.500 -0.211 0.000 0.723 192 K HN 0.758 nan 8.250 nan 0.000 0.453 193 N N -0.073 118.724 118.700 0.162 0.000 2.069 193 N HA -0.170 4.570 4.740 0.001 0.000 0.191 193 N C 1.876 177.550 175.510 0.272 0.000 1.031 193 N CA 1.127 54.294 53.050 0.196 0.000 0.852 193 N CB -0.253 38.336 38.487 0.170 0.000 1.018 193 N HN 0.017 nan 8.380 nan 0.000 0.423 194 F N 1.636 121.636 119.950 0.084 0.000 2.027 194 F HA -0.188 4.339 4.527 0.000 0.000 0.297 194 F C 2.144 177.958 175.800 0.025 0.000 1.129 194 F CA 1.234 59.257 58.000 0.038 0.000 1.195 194 F CB -0.940 38.097 39.000 0.062 0.000 0.960 194 F HN -0.013 nan 8.300 nan 0.000 0.485 195 L N -0.654 120.772 121.223 0.339 0.000 2.079 195 L HA -0.228 4.113 4.340 0.001 0.000 0.210 195 L C 2.164 179.226 176.870 0.320 0.000 1.081 195 L CA 1.589 56.631 54.840 0.338 0.000 0.752 195 L CB -0.792 41.546 42.059 0.465 0.000 0.896 195 L HN 0.196 nan 8.230 nan 0.000 0.433 196 E N -0.210 120.154 120.200 0.273 0.000 2.347 196 E HA -0.115 4.236 4.350 0.001 0.000 0.196 196 E C 2.132 178.812 176.600 0.133 0.000 1.008 196 E CA 0.757 57.288 56.400 0.218 0.000 0.852 196 E CB 0.049 29.870 29.700 0.201 0.000 0.783 196 E HN 0.531 nan 8.360 nan 0.000 0.505 197 A N 0.394 123.259 122.820 0.076 0.000 1.924 197 A HA -0.022 4.299 4.320 0.001 0.000 0.211 197 A C 2.205 179.742 177.584 -0.079 0.000 1.198 197 A CA 0.558 52.590 52.037 -0.008 0.000 0.657 197 A CB 0.008 18.974 19.000 -0.056 0.000 0.852 197 A HN 0.144 nan 8.150 nan 0.000 0.454 198 S N -0.646 114.951 115.700 -0.172 0.000 2.419 198 S HA -0.136 4.335 4.470 0.001 0.000 0.233 198 S C 1.499 175.889 174.600 -0.349 0.000 1.016 198 S CA 1.498 59.488 58.200 -0.349 0.000 0.974 198 S CB -0.492 62.367 63.200 -0.568 0.000 0.786 198 S HN 0.653 nan 8.310 nan 0.000 0.492 199 Y N 0.650 120.934 120.300 -0.027 0.000 2.524 199 Y HA 0.264 4.815 4.550 0.001 0.000 0.270 199 Y C 0.472 176.367 175.900 -0.008 0.000 1.094 199 Y CA -0.614 57.477 58.100 -0.014 0.000 1.276 199 Y CB 0.018 38.475 38.460 -0.005 0.000 1.130 199 Y HN 0.034 nan 8.280 nan 0.000 0.536 200 D N 0.900 121.373 120.400 0.122 0.000 2.746 200 D HA -0.159 4.481 4.640 0.001 0.000 0.241 200 D C -1.010 175.337 176.300 0.079 0.000 1.140 200 D CA 0.821 54.866 54.000 0.076 0.000 0.707 200 D CB -0.895 39.929 40.800 0.040 0.000 1.034 200 D HN 0.236 nan 8.370 nan 0.000 0.423 201 S N -0.379 115.376 115.700 0.091 0.000 2.587 201 S HA 0.714 5.184 4.470 0.001 0.000 0.269 201 S C -2.820 171.822 174.600 0.071 0.000 1.154 201 S CA -1.143 57.093 58.200 0.060 0.000 0.824 201 S CB 2.688 65.907 63.200 0.031 0.000 1.118 201 S HN -0.003 nan 8.310 nan 0.000 0.462 202 P HA 0.395 nan 4.420 nan 0.000 0.290 202 P C 0.199 177.548 177.300 0.081 0.000 1.275 202 P CA -0.633 62.519 63.100 0.086 0.000 0.841 202 P CB 0.396 32.140 31.700 0.073 0.000 1.042 203 Y N 2.551 122.877 120.300 0.044 0.000 2.024 203 Y HA -0.394 4.156 4.550 0.001 0.000 0.257 203 Y C 1.555 177.468 175.900 0.023 0.000 1.233 203 Y CA 2.573 60.699 58.100 0.044 0.000 1.087 203 Y CB -1.196 37.294 38.460 0.049 0.000 0.905 203 Y HN 0.422 nan 8.280 nan 0.000 0.503 204 D N -0.599 119.782 120.400 -0.032 0.000 2.221 204 D HA -0.168 4.473 4.640 0.001 0.000 0.204 204 D C 1.853 178.058 176.300 -0.159 0.000 0.982 204 D CA 1.619 55.563 54.000 -0.093 0.000 0.857 204 D CB -0.107 40.711 40.800 0.029 0.000 0.934 204 D HN 0.568 nan 8.370 nan 0.000 0.475 205 E N -0.689 119.430 120.200 -0.134 0.000 2.435 205 E HA 0.013 4.363 4.350 0.001 0.000 0.195 205 E C 1.586 178.070 176.600 -0.192 0.000 1.029 205 E CA 0.060 56.385 56.400 -0.126 0.000 0.865 205 E CB 0.351 30.007 29.700 -0.073 0.000 0.833 205 E HN 0.360 nan 8.360 nan 0.000 0.510 206 I N 0.671 121.066 120.570 -0.291 0.000 2.364 206 I HA -0.181 3.990 4.170 0.001 0.000 0.241 206 I C 2.331 178.238 176.117 -0.350 0.000 1.082 206 I CA 0.512 61.605 61.300 -0.345 0.000 1.401 206 I CB 0.005 37.803 38.000 -0.335 0.000 1.126 206 I HN -0.054 nan 8.210 nan 0.000 0.429 207 E N 1.060 120.962 120.200 -0.496 0.000 2.240 207 E HA -0.357 3.994 4.350 0.001 0.000 0.236 207 E C 1.752 178.236 176.600 -0.193 0.000 1.085 207 E CA 2.177 58.359 56.400 -0.362 0.000 0.979 207 E CB -0.474 28.999 29.700 -0.378 0.000 0.845 207 E HN 0.611 nan 8.360 nan 0.000 0.483 208 Q N -0.610 119.088 119.800 -0.169 0.000 2.344 208 Q HA 0.035 4.376 4.340 0.001 0.000 0.212 208 Q C 0.172 176.106 176.000 -0.110 0.000 0.943 208 Q CA 0.569 56.306 55.803 -0.110 0.000 0.955 208 Q CB 0.298 28.986 28.738 -0.082 0.000 1.000 208 Q HN 0.088 nan 8.270 nan 0.000 0.488 209 T N -1.655 112.816 114.554 -0.138 0.000 4.553 209 T HA 0.171 4.521 4.350 0.001 0.000 0.321 209 T C -0.040 174.559 174.700 -0.167 0.000 0.893 209 T CA -0.239 61.778 62.100 -0.139 0.000 0.879 209 T CB -0.192 68.591 68.868 -0.141 0.000 1.001 209 T HN 0.209 nan 8.240 nan 0.000 0.439 210 L N -0.466 120.671 121.223 -0.144 0.000 3.609 210 L HA 0.613 4.953 4.340 0.001 0.000 0.177 210 L C -0.778 176.047 176.870 -0.075 0.000 1.172 210 L CA -0.417 54.352 54.840 -0.119 0.000 0.849 210 L CB 0.409 42.389 42.059 -0.132 0.000 1.539 210 L HN 0.107 nan 8.230 nan 0.000 0.623 211 L N 3.201 124.386 121.223 -0.063 0.000 2.536 211 L HA 0.169 4.509 4.340 0.001 0.000 0.282 211 L C -0.166 176.685 176.870 -0.031 0.000 1.147 211 L CA 0.583 55.403 54.840 -0.034 0.000 0.936 211 L CB -0.115 41.936 42.059 -0.013 0.000 1.279 211 L HN 0.544 nan 8.230 nan 0.000 0.461 212 Q N 2.542 122.326 119.800 -0.026 0.000 2.312 212 Q HA 0.133 4.474 4.340 0.001 0.000 0.236 212 Q C -0.050 175.943 176.000 -0.012 0.000 0.965 212 Q CA -0.057 55.733 55.803 -0.021 0.000 0.894 212 Q CB 1.431 30.156 28.738 -0.021 0.000 1.225 212 Q HN 0.428 nan 8.270 nan 0.000 0.478 213 E N 2.181 122.375 120.200 -0.010 0.000 3.659 213 E HA 0.048 4.399 4.350 0.001 0.000 0.217 213 E C -0.979 175.622 176.600 0.002 0.000 1.141 213 E CA -0.264 56.134 56.400 -0.004 0.000 1.340 213 E CB 0.399 30.096 29.700 -0.004 0.000 1.295 213 E HN 0.403 nan 8.360 nan 0.000 0.434 214 E N 1.288 121.490 120.200 0.004 0.000 1.802 214 E HA 0.014 4.365 4.350 0.001 0.000 0.265 214 E C 0.889 177.507 176.600 0.031 0.000 1.168 214 E CA 0.204 56.612 56.400 0.014 0.000 1.033 214 E CB 0.035 29.739 29.700 0.007 0.000 1.095 214 E HN 0.253 nan 8.360 nan 0.000 0.436 215 Q N 1.755 121.573 119.800 0.030 0.000 2.028 215 Q HA -0.229 4.112 4.340 0.001 0.000 0.213 215 Q C 0.732 176.766 176.000 0.056 0.000 1.017 215 Q CA 1.749 57.572 55.803 0.034 0.000 0.875 215 Q CB -0.154 28.604 28.738 0.033 0.000 0.962 215 Q HN 0.387 nan 8.270 nan 0.000 0.413 216 E N 0.837 121.091 120.200 0.089 0.000 2.379 216 E HA 0.065 4.415 4.350 0.001 0.000 0.209 216 E C 0.915 177.613 176.600 0.163 0.000 1.284 216 E CA 0.478 56.963 56.400 0.141 0.000 1.333 216 E CB -0.768 29.093 29.700 0.268 0.000 1.307 216 E HN 0.443 nan 8.360 nan 0.000 0.441 217 G N 0.978 109.875 108.800 0.162 0.000 2.730 217 G HA2 -0.456 3.504 3.960 0.001 0.000 0.531 217 G HA3 -0.456 3.504 3.960 0.001 0.000 0.531 217 G C 1.438 176.290 174.900 -0.080 0.000 1.112 217 G CA 2.144 47.348 45.100 0.172 0.000 0.868 217 G HN 0.457 nan 8.290 nan 0.000 0.740 218 V N -1.145 118.430 119.914 -0.566 0.000 2.427 218 V HA 0.192 4.313 4.120 0.001 0.000 0.248 218 V C 1.494 177.429 176.094 -0.265 0.000 1.051 218 V CA 2.108 63.954 62.300 -0.757 0.000 1.048 218 V CB -0.654 30.495 31.823 -1.122 0.000 0.666 218 V HN 0.579 nan 8.190 nan 0.000 0.456 219 I N 0.476 121.007 120.570 -0.066 0.000 2.377 219 I HA 0.557 4.728 4.170 0.001 0.000 0.293 219 I C -0.649 175.689 176.117 0.369 0.000 0.987 219 I CA -0.567 60.842 61.300 0.181 0.000 1.185 219 I CB 1.729 39.885 38.000 0.260 0.000 1.341 219 I HN -0.152 nan 8.210 nan 0.000 0.455 220 V N 5.670 125.718 119.914 0.224 0.000 2.327 220 V HA 0.211 4.332 4.120 0.001 0.000 0.272 220 V C 0.169 176.172 176.094 -0.152 0.000 1.019 220 V CA -1.001 61.343 62.300 0.073 0.000 0.814 220 V CB 1.022 32.872 31.823 0.044 0.000 1.040 220 V HN 0.743 nan 8.190 nan 0.000 0.440 221 K N 5.589 125.656 120.400 -0.555 0.000 2.404 221 K HA -0.012 4.308 4.320 0.001 0.000 0.271 221 K C 0.516 177.018 176.600 -0.163 0.000 1.130 221 K CA 0.365 56.406 56.287 -0.410 0.000 1.181 221 K CB 0.099 32.318 32.500 -0.467 0.000 0.840 221 K HN 0.579 nan 8.250 nan 0.000 0.483 222 M N 8.353 127.899 119.600 -0.089 0.000 2.574 222 M HA -0.030 4.451 4.480 0.001 0.000 0.349 222 M C -1.255 175.017 176.300 -0.046 0.000 1.735 222 M CA -1.075 54.199 55.300 -0.044 0.000 1.178 222 M CB 0.223 32.816 32.600 -0.011 0.000 2.070 222 M HN 0.560 nan 8.290 nan 0.000 0.460 223 P HA -0.239 nan 4.420 nan 0.000 0.226 223 P C 0.224 177.510 177.300 -0.024 0.000 1.154 223 P CA 1.899 64.980 63.100 -0.032 0.000 0.918 223 P CB 0.215 31.901 31.700 -0.022 0.000 0.790 224 K N 0.000 120.389 120.400 -0.018 0.000 2.780 224 K HA 0.000 4.321 4.320 0.001 0.000 0.191 224 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 224 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543