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 2w81_1_D DATA FIRST_RESID 80 DATA SEQUENCE GLADALTAPL DHKDKGLQSL TLDQSVRKNE KLKLAAQGAE KTYGNGDSLN DATA SEQUENCE TGKLKNDKVS RFDFIRQIEV DGQLITLESG EFQVYKQSHS ALTAFQTEQI DATA SEQUENCE QDSEHSGKMV AKRQFRIGDI AGEHTSFDKL PEGGRATYRG TAFGSDDAGG DATA SEQUENCE KLTYTIDFAA KQGNGKIEHL KSPELNVDLA AADIKPDGKR HAVISGSVLY DATA SEQUENCE NQAEKGSYSL GIFGGKAQEV AGSAEVKTVN XIRHIGLAAK QELE 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 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 80 G C 0.000 174.928 174.900 0.046 0.000 0.946 80 G CA 0.000 45.104 45.100 0.006 0.000 0.502 81 L N 0.641 121.863 121.223 -0.002 0.000 1.955 81 L HA -0.065 4.275 4.340 -0.000 0.000 0.213 81 L C 2.998 179.997 176.870 0.215 0.000 1.072 81 L CA 1.966 56.820 54.840 0.024 0.000 0.755 81 L CB -0.548 41.357 42.059 -0.256 0.000 0.888 81 L HN 0.320 nan 8.230 nan 0.000 0.432 82 A N -0.836 122.054 122.820 0.117 0.000 2.248 82 A HA -0.161 4.159 4.320 -0.000 0.000 0.210 82 A C 1.518 179.166 177.584 0.108 0.000 1.174 82 A CA 1.473 53.584 52.037 0.124 0.000 0.750 82 A CB -0.562 18.480 19.000 0.071 0.000 0.780 82 A HN 0.398 nan 8.150 nan 0.000 0.478 83 D N -0.150 120.314 120.400 0.108 0.000 2.232 83 D HA 0.159 4.799 4.640 -0.000 0.000 0.220 83 D C 2.365 178.723 176.300 0.098 0.000 0.982 83 D CA 1.401 55.451 54.000 0.082 0.000 0.892 83 D CB -0.404 40.437 40.800 0.068 0.000 1.040 83 D HN 0.276 nan 8.370 nan 0.000 0.463 84 A N 0.385 123.286 122.820 0.135 0.000 1.948 84 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 84 A C 1.981 179.640 177.584 0.124 0.000 1.177 84 A CA 1.271 53.387 52.037 0.132 0.000 0.636 84 A CB -0.665 18.448 19.000 0.188 0.000 0.815 84 A HN 0.188 nan 8.150 nan 0.000 0.449 85 L N -0.529 120.785 121.223 0.152 0.000 2.131 85 L HA -0.044 4.296 4.340 -0.000 0.000 0.206 85 L C 2.799 179.711 176.870 0.071 0.000 1.087 85 L CA 2.382 57.301 54.840 0.131 0.000 0.767 85 L CB -0.749 41.408 42.059 0.164 0.000 0.917 85 L HN 0.704 nan 8.230 nan 0.000 0.441 86 T N -3.612 110.983 114.554 0.068 0.000 3.156 86 T HA 0.311 4.660 4.350 -0.000 0.000 0.236 86 T C 1.086 175.806 174.700 0.033 0.000 0.978 86 T CA 0.304 62.426 62.100 0.037 0.000 1.240 86 T CB -0.560 68.329 68.868 0.035 0.000 0.951 86 T HN 0.121 nan 8.240 nan 0.000 0.420 87 A N 4.092 126.937 122.820 0.041 0.000 2.555 87 A HA 0.520 4.840 4.320 -0.000 0.000 0.233 87 A C -2.310 175.296 177.584 0.037 0.000 1.060 87 A CA -0.710 51.347 52.037 0.034 0.000 0.759 87 A CB -0.519 18.502 19.000 0.034 0.000 0.995 87 A HN 0.561 nan 8.150 nan 0.000 0.506 88 P HA 0.492 nan 4.420 nan 0.000 0.287 88 P C -0.886 176.440 177.300 0.044 0.000 1.290 88 P CA -0.859 62.264 63.100 0.037 0.000 0.889 88 P CB 0.648 32.367 31.700 0.032 0.000 1.190 89 L N 0.210 121.464 121.223 0.052 0.000 2.597 89 L HA 0.330 4.670 4.340 -0.000 0.000 0.271 89 L C 0.510 177.433 176.870 0.088 0.000 1.157 89 L CA 0.033 54.912 54.840 0.064 0.000 0.928 89 L CB -1.171 40.926 42.059 0.064 0.000 1.216 89 L HN 0.390 nan 8.230 nan 0.000 0.481 90 D N 1.457 121.908 120.400 0.086 0.000 2.414 90 D HA 0.336 4.976 4.640 -0.000 0.000 0.241 90 D C 0.292 176.650 176.300 0.095 0.000 1.008 90 D CA -0.678 53.394 54.000 0.120 0.000 1.001 90 D CB 1.047 41.858 40.800 0.018 0.000 1.277 90 D HN 0.628 nan 8.370 nan 0.000 0.538 91 H N -0.727 118.347 119.070 0.007 0.000 2.767 91 H HA 0.317 4.873 4.556 -0.000 0.000 0.260 91 H C -0.062 175.268 175.328 0.002 0.000 1.172 91 H CA -0.509 55.542 56.048 0.006 0.000 1.048 91 H CB -0.029 29.739 29.762 0.009 0.000 1.697 91 H HN 0.393 nan 8.280 nan 0.000 0.606 92 K N 0.642 120.798 120.400 -0.408 0.000 2.296 92 K HA -0.004 4.316 4.320 -0.000 0.000 0.200 92 K C -0.081 176.455 176.600 -0.107 0.000 1.048 92 K CA 0.037 56.177 56.287 -0.245 0.000 0.966 92 K CB 0.246 32.613 32.500 -0.222 0.000 0.754 92 K HN 0.141 nan 8.250 nan 0.000 0.466 93 D N 2.782 123.130 120.400 -0.087 0.000 2.563 93 D HA -0.045 4.595 4.640 -0.000 0.000 0.229 93 D C 0.177 176.457 176.300 -0.033 0.000 1.159 93 D CA 0.776 54.749 54.000 -0.046 0.000 0.869 93 D CB 0.548 41.334 40.800 -0.024 0.000 1.203 93 D HN -0.034 nan 8.370 nan 0.000 0.478 94 K N 0.830 121.207 120.400 -0.040 0.000 2.237 94 K HA 0.375 4.695 4.320 -0.000 0.000 0.270 94 K C 0.606 177.173 176.600 -0.055 0.000 1.015 94 K CA -0.461 55.797 56.287 -0.048 0.000 0.949 94 K CB 0.836 33.302 32.500 -0.057 0.000 0.976 94 K HN 0.400 nan 8.250 nan 0.000 0.472 95 G N 1.443 110.198 108.800 -0.075 0.000 2.476 95 G HA2 0.290 4.250 3.960 -0.000 0.000 0.286 95 G HA3 0.290 4.250 3.960 -0.000 0.000 0.286 95 G C -0.554 174.268 174.900 -0.130 0.000 1.177 95 G CA -0.690 44.355 45.100 -0.092 0.000 0.870 95 G HN 0.411 nan 8.290 nan 0.000 0.528 96 L N 0.125 121.275 121.223 -0.121 0.000 2.483 96 L HA 0.133 4.473 4.340 -0.000 0.000 0.276 96 L C 1.666 178.506 176.870 -0.050 0.000 1.213 96 L CA 0.618 55.407 54.840 -0.085 0.000 0.843 96 L CB 0.989 42.992 42.059 -0.093 0.000 1.107 96 L HN 0.750 nan 8.230 nan 0.000 0.487 97 Q N 0.918 120.706 119.800 -0.021 0.000 2.304 97 Q HA 0.140 4.480 4.340 -0.000 0.000 0.204 97 Q C 0.099 176.105 176.000 0.010 0.000 0.936 97 Q CA 0.553 56.358 55.803 0.003 0.000 0.878 97 Q CB 0.557 29.312 28.738 0.029 0.000 0.983 97 Q HN 0.721 nan 8.270 nan 0.000 0.516 98 S N -0.259 115.447 115.700 0.010 0.000 2.568 98 S HA 0.648 5.118 4.470 -0.000 0.000 0.293 98 S C -1.510 173.091 174.600 0.001 0.000 1.089 98 S CA -0.784 57.425 58.200 0.015 0.000 0.945 98 S CB 1.484 64.702 63.200 0.031 0.000 1.077 98 S HN 0.228 nan 8.310 nan 0.000 0.485 99 L N 2.998 124.221 121.223 0.000 0.000 2.541 99 L HA 0.462 4.802 4.340 -0.000 0.000 0.266 99 L C -0.756 176.115 176.870 0.001 0.000 0.966 99 L CA -0.259 54.576 54.840 -0.008 0.000 0.871 99 L CB 1.943 43.985 42.059 -0.028 0.000 1.232 99 L HN 0.764 nan 8.230 nan 0.000 0.408 100 T N 5.605 120.173 114.554 0.023 0.000 2.814 100 T HA 0.345 4.695 4.350 -0.000 0.000 0.297 100 T C 0.103 174.816 174.700 0.022 0.000 0.956 100 T CA 0.051 62.170 62.100 0.032 0.000 1.123 100 T CB 0.253 69.153 68.868 0.053 0.000 0.902 100 T HN 0.354 nan 8.240 nan 0.000 0.528 101 L N 4.135 125.359 121.223 0.002 0.000 2.268 101 L HA 0.315 4.655 4.340 -0.000 0.000 0.289 101 L C 1.011 177.895 176.870 0.023 0.000 1.064 101 L CA -0.292 54.545 54.840 -0.006 0.000 0.824 101 L CB 0.621 42.628 42.059 -0.087 0.000 1.202 101 L HN 0.639 nan 8.230 nan 0.000 0.433 102 D N 0.769 121.193 120.400 0.041 0.000 3.084 102 D HA -0.044 4.596 4.640 -0.000 0.000 0.294 102 D C 1.456 177.779 176.300 0.038 0.000 1.165 102 D CA 0.788 54.811 54.000 0.040 0.000 1.008 102 D CB 0.520 41.349 40.800 0.048 0.000 1.266 102 D HN 0.479 nan 8.370 nan 0.000 0.449 103 Q N -0.024 119.809 119.800 0.056 0.000 2.425 103 Q HA 0.156 4.496 4.340 -0.000 0.000 0.204 103 Q C 1.550 177.596 176.000 0.076 0.000 0.933 103 Q CA 0.361 56.196 55.803 0.053 0.000 0.939 103 Q CB 0.604 29.382 28.738 0.066 0.000 1.044 103 Q HN 0.092 nan 8.270 nan 0.000 0.513 104 S N -0.033 115.742 115.700 0.125 0.000 2.458 104 S HA 0.051 4.521 4.470 -0.000 0.000 0.223 104 S C 0.566 175.183 174.600 0.029 0.000 1.019 104 S CA 0.231 58.583 58.200 0.253 0.000 0.937 104 S CB 0.587 63.977 63.200 0.316 0.000 0.788 104 S HN 0.015 nan 8.310 nan 0.000 0.511 105 V N 1.984 121.893 119.914 -0.009 0.000 2.623 105 V HA 0.397 4.517 4.120 -0.000 0.000 0.304 105 V C -0.134 175.944 176.094 -0.028 0.000 1.054 105 V CA -1.022 61.255 62.300 -0.039 0.000 0.882 105 V CB 1.911 33.727 31.823 -0.012 0.000 1.002 105 V HN 0.103 nan 8.190 nan 0.000 0.424 106 R N 1.877 122.352 120.500 -0.042 0.000 2.707 106 R HA 0.234 4.574 4.340 -0.000 0.000 0.270 106 R C 1.370 177.664 176.300 -0.010 0.000 1.083 106 R CA -0.602 55.481 56.100 -0.027 0.000 1.182 106 R CB 0.369 30.648 30.300 -0.036 0.000 1.084 106 R HN 0.549 nan 8.270 nan 0.000 0.528 107 K N 1.220 121.616 120.400 -0.006 0.000 2.013 107 K HA -0.229 4.091 4.320 -0.000 0.000 0.225 107 K C 0.629 177.230 176.600 0.002 0.000 1.056 107 K CA 2.060 58.347 56.287 0.000 0.000 0.971 107 K CB -0.328 32.172 32.500 -0.001 0.000 0.731 107 K HN 0.465 nan 8.250 nan 0.000 0.450 108 N N 1.030 119.730 118.700 -0.001 0.000 2.321 108 N HA 0.034 4.774 4.740 -0.000 0.000 0.242 108 N C -0.477 175.033 175.510 0.001 0.000 1.141 108 N CA -0.002 53.049 53.050 0.000 0.000 0.864 108 N CB 0.559 39.046 38.487 -0.001 0.000 1.100 108 N HN 0.483 nan 8.380 nan 0.000 0.510 109 E N -0.314 119.886 120.200 -0.000 0.000 2.232 109 E HA 0.418 4.768 4.350 -0.000 0.000 0.264 109 E C -0.688 175.919 176.600 0.012 0.000 0.973 109 E CA -0.788 55.613 56.400 0.001 0.000 0.849 109 E CB 1.471 31.164 29.700 -0.011 0.000 1.198 109 E HN -0.274 nan 8.360 nan 0.000 0.407 110 K N 1.662 122.075 120.400 0.021 0.000 2.270 110 K HA 0.398 4.718 4.320 -0.000 0.000 0.255 110 K C -1.162 175.473 176.600 0.058 0.000 0.936 110 K CA -1.055 55.254 56.287 0.037 0.000 0.809 110 K CB 1.888 34.406 32.500 0.030 0.000 1.131 110 K HN 0.470 nan 8.250 nan 0.000 0.427 111 L N 2.488 123.761 121.223 0.083 0.000 2.318 111 L HA 0.326 4.666 4.340 -0.000 0.000 0.277 111 L C -0.412 176.549 176.870 0.151 0.000 1.008 111 L CA -0.217 54.682 54.840 0.099 0.000 0.846 111 L CB 0.911 42.974 42.059 0.006 0.000 1.220 111 L HN 0.476 nan 8.230 nan 0.000 0.423 112 K N 5.960 126.452 120.400 0.153 0.000 2.267 112 K HA 0.476 4.796 4.320 -0.000 0.000 0.282 112 K C -1.272 175.430 176.600 0.170 0.000 1.078 112 K CA -0.429 55.940 56.287 0.137 0.000 0.903 112 K CB 0.469 33.028 32.500 0.098 0.000 1.111 112 K HN 0.665 nan 8.250 nan 0.000 0.475 113 L N 3.184 124.505 121.223 0.162 0.000 2.322 113 L HA 0.700 5.040 4.340 -0.000 0.000 0.279 113 L C -0.330 176.658 176.870 0.196 0.000 1.036 113 L CA -0.806 54.131 54.840 0.162 0.000 0.807 113 L CB 1.803 43.872 42.059 0.017 0.000 1.226 113 L HN 0.740 nan 8.230 nan 0.000 0.433 114 A N 2.689 125.669 122.820 0.266 0.000 2.574 114 A HA 0.962 5.282 4.320 -0.000 0.000 0.297 114 A C -1.285 176.463 177.584 0.274 0.000 1.062 114 A CA -0.157 52.019 52.037 0.231 0.000 0.686 114 A CB 2.051 21.138 19.000 0.145 0.000 1.285 114 A HN 0.927 nan 8.150 nan 0.000 0.403 115 A N 0.673 123.619 122.820 0.211 0.000 2.586 115 A HA 0.615 4.935 4.320 -0.000 0.000 0.298 115 A C -0.209 177.418 177.584 0.071 0.000 1.013 115 A CA 0.341 52.450 52.037 0.120 0.000 0.707 115 A CB 0.436 19.470 19.000 0.058 0.000 1.276 115 A HN 2.288 nan 8.150 nan 0.000 0.414 116 Q N 0.219 120.031 119.800 0.020 0.000 2.416 116 Q HA -0.072 4.268 4.340 -0.000 0.000 0.319 116 Q C 1.183 177.201 176.000 0.030 0.000 1.318 116 Q CA 2.741 58.550 55.803 0.011 0.000 0.915 116 Q CB -1.582 27.150 28.738 -0.010 0.000 1.184 116 Q HN 2.868 nan 8.270 nan 0.000 0.444 117 G N -2.380 106.442 108.800 0.036 0.000 2.160 117 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.251 117 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.251 117 G C 0.152 175.080 174.900 0.047 0.000 1.008 117 G CA 0.440 45.561 45.100 0.035 0.000 0.724 117 G HN 1.411 nan 8.290 nan 0.000 0.514 118 A N -0.764 122.099 122.820 0.071 0.000 2.430 118 A HA 0.980 5.300 4.320 -0.000 0.000 0.300 118 A C -0.140 177.504 177.584 0.099 0.000 1.124 118 A CA 0.260 52.347 52.037 0.083 0.000 0.766 118 A CB 1.843 20.908 19.000 0.108 0.000 1.328 118 A HN 1.265 nan 8.150 nan 0.000 0.424 119 E N 0.591 120.839 120.200 0.080 0.000 2.451 119 E HA 0.470 4.820 4.350 -0.000 0.000 0.295 119 E C -1.828 174.786 176.600 0.022 0.000 0.966 119 E CA -0.499 55.944 56.400 0.073 0.000 0.808 119 E CB 1.348 31.081 29.700 0.056 0.000 1.242 119 E HN 0.685 nan 8.360 nan 0.000 0.412 120 K N 1.956 122.361 120.400 0.007 0.000 2.509 120 K HA 0.578 4.898 4.320 -0.000 0.000 0.266 120 K C -1.600 174.880 176.600 -0.200 0.000 0.987 120 K CA -0.514 55.687 56.287 -0.143 0.000 0.868 120 K CB 2.448 34.805 32.500 -0.237 0.000 1.421 120 K HN 0.472 nan 8.250 nan 0.000 0.444 121 T N 1.889 116.208 114.554 -0.392 0.000 2.841 121 T HA 0.565 4.915 4.350 -0.000 0.000 0.283 121 T C -1.546 172.871 174.700 -0.472 0.000 1.000 121 T CA -0.505 61.436 62.100 -0.265 0.000 0.977 121 T CB 0.510 69.314 68.868 -0.107 0.000 0.979 121 T HN 0.391 nan 8.240 nan 0.000 0.446 122 Y N -0.665 119.601 120.300 -0.057 0.000 2.638 122 Y HA 0.733 5.283 4.550 -0.000 0.000 0.339 122 Y C 0.610 176.483 175.900 -0.046 0.000 1.084 122 Y CA -1.396 56.670 58.100 -0.057 0.000 1.068 122 Y CB 2.063 40.471 38.460 -0.086 0.000 1.294 122 Y HN 0.954 nan 8.280 nan 0.000 0.480 123 G N 1.798 110.677 108.800 0.132 0.000 2.441 123 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.233 123 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.233 123 G C -1.263 173.696 174.900 0.099 0.000 1.703 123 G CA -0.980 44.205 45.100 0.142 0.000 1.020 123 G HN 0.730 nan 8.290 nan 0.000 0.600 124 N N 0.681 119.414 118.700 0.054 0.000 2.452 124 N HA 0.387 5.127 4.740 -0.000 0.000 0.266 124 N C 1.549 177.084 175.510 0.041 0.000 1.209 124 N CA 2.017 55.089 53.050 0.036 0.000 0.929 124 N CB 0.640 39.141 38.487 0.022 0.000 1.063 124 N HN 1.606 nan 8.380 nan 0.000 0.472 125 G N 3.142 111.967 108.800 0.042 0.000 2.241 125 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 125 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 125 G C -0.084 174.850 174.900 0.056 0.000 0.998 125 G CA 0.136 45.262 45.100 0.044 0.000 0.621 125 G HN 0.647 nan 8.290 nan 0.000 0.519 126 D N 0.893 121.340 120.400 0.079 0.000 2.423 126 D HA 0.467 5.106 4.640 -0.000 0.000 0.238 126 D C 0.750 177.117 176.300 0.112 0.000 1.142 126 D CA 0.921 54.993 54.000 0.121 0.000 0.884 126 D CB 1.331 42.265 40.800 0.223 0.000 1.199 126 D HN 0.316 nan 8.370 nan 0.000 0.438 127 S N 0.806 116.576 115.700 0.117 0.000 2.632 127 S HA 0.520 4.990 4.470 -0.000 0.000 0.271 127 S C -0.764 173.899 174.600 0.106 0.000 1.260 127 S CA -0.822 57.428 58.200 0.083 0.000 1.010 127 S CB 0.539 63.780 63.200 0.069 0.000 0.965 127 S HN 0.347 nan 8.310 nan 0.000 0.534 128 L N 4.102 125.338 121.223 0.022 0.000 2.372 128 L HA 0.530 4.870 4.340 -0.000 0.000 0.273 128 L C -0.552 176.324 176.870 0.010 0.000 0.989 128 L CA -0.416 54.412 54.840 -0.019 0.000 0.841 128 L CB 1.316 43.264 42.059 -0.185 0.000 1.225 128 L HN 0.701 nan 8.230 nan 0.000 0.414 129 N N 2.430 121.159 118.700 0.049 0.000 2.396 129 N HA -0.011 4.729 4.740 -0.000 0.000 0.287 129 N C 0.802 176.332 175.510 0.035 0.000 1.316 129 N CA 0.841 53.918 53.050 0.046 0.000 0.972 129 N CB 0.568 39.092 38.487 0.061 0.000 1.341 129 N HN 0.810 nan 8.380 nan 0.000 0.487 130 T N -1.132 113.431 114.554 0.015 0.000 3.065 130 T HA 0.119 4.469 4.350 -0.000 0.000 0.252 130 T C 1.837 176.535 174.700 -0.003 0.000 1.099 130 T CA 0.305 62.409 62.100 0.006 0.000 1.063 130 T CB 0.018 68.873 68.868 -0.022 0.000 0.948 130 T HN 0.310 nan 8.240 nan 0.000 0.506 131 G N 2.026 110.827 108.800 0.001 0.000 2.470 131 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.220 131 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.220 131 G C 1.670 176.566 174.900 -0.006 0.000 1.121 131 G CA 0.285 45.379 45.100 -0.009 0.000 0.766 131 G HN 0.364 nan 8.290 nan 0.000 0.553 132 K N -0.231 120.178 120.400 0.014 0.000 2.365 132 K HA 0.199 4.519 4.320 -0.000 0.000 0.197 132 K C 1.084 177.693 176.600 0.015 0.000 1.042 132 K CA -0.025 56.275 56.287 0.021 0.000 0.987 132 K CB 0.001 32.530 32.500 0.049 0.000 0.779 132 K HN 0.312 nan 8.250 nan 0.000 0.484 133 L N 1.309 122.540 121.223 0.013 0.000 2.456 133 L HA 0.177 4.517 4.340 -0.000 0.000 0.257 133 L C 0.546 177.380 176.870 -0.061 0.000 1.162 133 L CA -0.532 54.302 54.840 -0.009 0.000 0.808 133 L CB 0.374 42.440 42.059 0.011 0.000 1.136 133 L HN -0.151 nan 8.230 nan 0.000 0.466 134 K N 0.927 121.272 120.400 -0.091 0.000 2.185 134 K HA 0.184 4.504 4.320 -0.000 0.000 0.271 134 K C -0.619 175.879 176.600 -0.171 0.000 1.013 134 K CA -0.482 55.735 56.287 -0.117 0.000 0.943 134 K CB 0.577 33.006 32.500 -0.117 0.000 0.998 134 K HN 0.399 nan 8.250 nan 0.000 0.468 135 N N 1.850 120.454 118.700 -0.161 0.000 2.524 135 N HA 0.055 4.795 4.740 -0.000 0.000 0.283 135 N C -1.027 174.329 175.510 -0.257 0.000 1.142 135 N CA 0.099 53.029 53.050 -0.199 0.000 0.984 135 N CB 0.694 39.102 38.487 -0.131 0.000 1.155 135 N HN 0.502 nan 8.380 nan 0.000 0.467 136 D N -0.170 119.999 120.400 -0.385 0.000 2.837 136 D HA -0.190 4.450 4.640 -0.000 0.000 0.230 136 D C -0.693 175.311 176.300 -0.494 0.000 1.152 136 D CA 1.235 54.994 54.000 -0.402 0.000 0.736 136 D CB -0.711 40.045 40.800 -0.073 0.000 1.084 136 D HN 0.560 nan 8.370 nan 0.000 0.429 137 K N -0.992 118.967 120.400 -0.735 0.000 2.533 137 K HA 0.572 4.892 4.320 -0.000 0.000 0.272 137 K C -0.558 175.743 176.600 -0.499 0.000 0.985 137 K CA -0.897 55.126 56.287 -0.441 0.000 0.876 137 K CB 2.513 34.867 32.500 -0.244 0.000 1.452 137 K HN -0.187 nan 8.250 nan 0.000 0.439 138 V N 1.956 121.710 119.914 -0.268 0.000 2.406 138 V HA 0.173 4.293 4.120 -0.000 0.000 0.272 138 V C -0.295 175.678 176.094 -0.201 0.000 1.043 138 V CA -0.267 61.882 62.300 -0.251 0.000 0.915 138 V CB 1.255 32.926 31.823 -0.252 0.000 0.988 138 V HN 0.673 nan 8.190 nan 0.000 0.466 139 S N 5.982 121.575 115.700 -0.179 0.000 2.508 139 S HA 0.628 5.098 4.470 -0.000 0.000 0.284 139 S C -0.134 174.375 174.600 -0.151 0.000 1.192 139 S CA -0.740 57.363 58.200 -0.161 0.000 1.070 139 S CB 0.911 64.084 63.200 -0.045 0.000 1.004 139 S HN 0.676 nan 8.310 nan 0.000 0.493 140 R N 1.516 121.841 120.500 -0.293 0.000 2.562 140 R HA 0.678 5.018 4.340 -0.000 0.000 0.298 140 R C -1.360 174.718 176.300 -0.370 0.000 0.961 140 R CA -0.414 55.583 56.100 -0.173 0.000 0.881 140 R CB 1.270 31.518 30.300 -0.086 0.000 1.159 140 R HN 0.488 nan 8.270 nan 0.000 0.450 141 F N -0.259 119.779 119.950 0.146 0.000 2.629 141 F HA 0.323 4.850 4.527 -0.000 0.000 0.316 141 F C -0.019 175.929 175.800 0.246 0.000 1.081 141 F CA -1.038 57.081 58.000 0.198 0.000 0.954 141 F CB 1.853 41.020 39.000 0.277 0.000 1.337 141 F HN 0.260 nan 8.300 nan 0.000 0.474 142 D N 1.339 121.975 120.400 0.394 0.000 2.225 142 D HA 0.412 5.052 4.640 -0.000 0.000 0.249 142 D C -0.916 175.602 176.300 0.363 0.000 1.052 142 D CA 0.186 54.357 54.000 0.284 0.000 0.909 142 D CB 1.760 42.654 40.800 0.157 0.000 1.186 142 D HN 0.350 nan 8.370 nan 0.000 0.431 143 F N 0.015 120.081 119.950 0.192 0.000 2.613 143 F HA 0.722 5.249 4.527 0.000 0.000 0.314 143 F C -1.633 174.242 175.800 0.125 0.000 1.075 143 F CA -1.030 57.066 58.000 0.159 0.000 0.945 143 F CB 1.260 40.385 39.000 0.207 0.000 1.310 143 F HN 0.152 nan 8.300 nan 0.000 0.467 144 I N 2.917 123.660 120.570 0.287 0.000 2.586 144 I HA 0.375 4.545 4.170 -0.000 0.000 0.288 144 I C -1.034 175.241 176.117 0.264 0.000 1.147 144 I CA -0.683 60.694 61.300 0.129 0.000 1.047 144 I CB 2.217 40.244 38.000 0.045 0.000 1.244 144 I HN 0.761 nan 8.210 nan 0.000 0.429 145 R N 6.021 126.677 120.500 0.259 0.000 2.255 145 R HA 0.559 4.899 4.340 -0.000 0.000 0.326 145 R C -0.920 175.430 176.300 0.084 0.000 0.986 145 R CA -0.198 56.005 56.100 0.173 0.000 0.847 145 R CB 1.172 31.571 30.300 0.164 0.000 1.111 145 R HN 0.649 nan 8.270 nan 0.000 0.452 146 Q N 3.295 123.130 119.800 0.057 0.000 2.633 146 Q HA 0.612 4.952 4.340 -0.000 0.000 0.292 146 Q C -0.987 175.025 176.000 0.020 0.000 1.089 146 Q CA -1.153 54.671 55.803 0.035 0.000 0.811 146 Q CB 2.629 31.386 28.738 0.033 0.000 1.472 146 Q HN 0.667 nan 8.270 nan 0.000 0.464 147 I N -2.905 117.674 120.570 0.014 0.000 2.680 147 I HA 0.420 4.590 4.170 -0.000 0.000 0.291 147 I C -1.064 175.057 176.117 0.006 0.000 1.244 147 I CA -0.825 60.479 61.300 0.007 0.000 1.042 147 I CB 2.158 40.159 38.000 0.002 0.000 1.277 147 I HN 0.447 nan 8.210 nan 0.000 0.423 148 E N 4.448 124.650 120.200 0.004 0.000 2.104 148 E HA 0.400 4.750 4.350 -0.000 0.000 0.278 148 E C -1.167 175.433 176.600 0.000 0.000 1.127 148 E CA -0.319 56.083 56.400 0.003 0.000 0.897 148 E CB 0.978 30.679 29.700 0.002 0.000 1.043 148 E HN 0.575 nan 8.360 nan 0.000 0.410 149 V N 5.946 125.860 119.914 0.000 0.000 2.266 149 V HA 0.131 4.251 4.120 -0.000 0.000 0.271 149 V C -0.619 175.474 176.094 -0.002 0.000 1.032 149 V CA -0.641 61.658 62.300 -0.003 0.000 0.806 149 V CB 1.030 32.850 31.823 -0.005 0.000 1.052 149 V HN 0.851 nan 8.190 nan 0.000 0.449 150 D N 4.015 124.413 120.400 -0.003 0.000 2.760 150 D HA -0.147 4.493 4.640 -0.000 0.000 0.244 150 D C 1.224 177.524 176.300 -0.001 0.000 1.096 150 D CA 1.394 55.393 54.000 -0.002 0.000 0.716 150 D CB -1.097 39.701 40.800 -0.003 0.000 1.075 150 D HN 1.269 nan 8.370 nan 0.000 0.434 151 G N 0.345 109.145 108.800 -0.000 0.000 2.225 151 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.267 151 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.267 151 G C 0.122 175.023 174.900 0.002 0.000 1.024 151 G CA 0.960 46.060 45.100 0.000 0.000 0.784 151 G HN 0.643 nan 8.290 nan 0.000 0.507 152 Q N -0.924 118.878 119.800 0.003 0.000 2.271 152 Q HA 0.612 4.952 4.340 -0.000 0.000 0.268 152 Q C -0.090 175.914 176.000 0.007 0.000 1.021 152 Q CA -0.947 54.859 55.803 0.006 0.000 0.802 152 Q CB 1.166 29.909 28.738 0.007 0.000 1.282 152 Q HN 0.299 nan 8.270 nan 0.000 0.431 153 L N 4.741 125.969 121.223 0.009 0.000 2.360 153 L HA 0.405 4.745 4.340 -0.000 0.000 0.276 153 L C -0.258 176.621 176.870 0.014 0.000 1.121 153 L CA -0.040 54.807 54.840 0.011 0.000 0.845 153 L CB 0.415 42.481 42.059 0.012 0.000 1.143 153 L HN 0.527 nan 8.230 nan 0.000 0.452 154 I N 2.430 123.009 120.570 0.015 0.000 2.389 154 I HA 0.188 4.358 4.170 -0.000 0.000 0.288 154 I C 0.186 176.315 176.117 0.021 0.000 0.999 154 I CA -0.417 60.894 61.300 0.019 0.000 1.129 154 I CB 1.883 39.892 38.000 0.016 0.000 1.288 154 I HN 0.543 nan 8.210 nan 0.000 0.444 155 T N 7.063 121.630 114.554 0.023 0.000 2.853 155 T HA 0.183 4.532 4.350 -0.000 0.000 0.298 155 T C 1.249 175.964 174.700 0.025 0.000 0.978 155 T CA 0.233 62.347 62.100 0.023 0.000 1.152 155 T CB 0.791 69.668 68.868 0.014 0.000 0.914 155 T HN 0.435 nan 8.240 nan 0.000 0.539 156 L N 1.899 123.140 121.223 0.030 0.000 2.537 156 L HA 0.379 4.719 4.340 -0.000 0.000 0.224 156 L C 1.011 177.904 176.870 0.038 0.000 1.065 156 L CA 0.143 55.001 54.840 0.028 0.000 0.860 156 L CB 0.339 42.410 42.059 0.021 0.000 1.086 156 L HN 0.735 nan 8.230 nan 0.000 0.482 157 E N -0.166 120.066 120.200 0.053 0.000 2.389 157 E HA 0.387 4.737 4.350 -0.000 0.000 0.281 157 E C -1.411 175.176 176.600 -0.021 0.000 1.072 157 E CA -0.586 55.851 56.400 0.062 0.000 0.845 157 E CB 1.832 31.619 29.700 0.145 0.000 1.239 157 E HN -0.064 nan 8.360 nan 0.000 0.434 158 S N 1.091 116.666 115.700 -0.208 0.000 2.570 158 S HA 0.974 5.444 4.470 -0.000 0.000 0.270 158 S C 0.077 174.259 174.600 -0.697 0.000 1.149 158 S CA 0.066 57.895 58.200 -0.618 0.000 0.837 158 S CB 1.748 64.765 63.200 -0.306 0.000 1.124 158 S HN 1.366 nan 8.310 nan 0.000 0.465 159 G N 0.929 109.110 108.800 -1.033 0.000 2.566 159 G HA2 0.334 4.294 3.960 -0.000 0.000 0.138 159 G HA3 0.334 4.294 3.960 -0.000 0.000 0.138 159 G C -1.838 173.029 174.900 -0.054 0.000 1.133 159 G CA -0.362 44.531 45.100 -0.346 0.000 1.037 159 G HN 0.933 nan 8.290 nan 0.000 0.491 160 E N -0.412 120.041 120.200 0.422 0.000 2.199 160 E HA 0.601 4.951 4.350 -0.000 0.000 0.269 160 E C -1.722 175.302 176.600 0.707 0.000 0.899 160 E CA -0.809 55.904 56.400 0.523 0.000 0.772 160 E CB 1.805 31.686 29.700 0.301 0.000 1.155 160 E HN 0.295 nan 8.360 nan 0.000 0.408 161 F N 3.464 123.667 119.950 0.421 0.000 2.415 161 F HA 0.327 4.853 4.527 -0.000 0.000 0.348 161 F C -0.545 175.301 175.800 0.077 0.000 1.119 161 F CA -0.333 57.682 58.000 0.026 0.000 1.069 161 F CB 1.172 40.146 39.000 -0.044 0.000 1.124 161 F HN 0.430 nan 8.300 nan 0.000 0.472 162 Q N 4.067 123.500 119.800 -0.611 0.000 2.306 162 Q HA 0.749 5.089 4.340 -0.000 0.000 0.265 162 Q C -1.512 174.099 176.000 -0.649 0.000 1.022 162 Q CA -1.163 54.402 55.803 -0.398 0.000 0.853 162 Q CB 2.903 31.592 28.738 -0.081 0.000 1.327 162 Q HN 0.497 nan 8.270 nan 0.000 0.449 163 V N 2.164 121.873 119.914 -0.341 0.000 2.612 163 V HA 0.257 4.377 4.120 -0.000 0.000 0.301 163 V C -1.699 174.288 176.094 -0.178 0.000 1.059 163 V CA -0.844 61.300 62.300 -0.260 0.000 0.886 163 V CB 1.276 33.016 31.823 -0.139 0.000 1.007 163 V HN 0.683 nan 8.190 nan 0.000 0.426 164 Y N 5.204 125.350 120.300 -0.256 0.000 2.334 164 Y HA 0.584 5.134 4.550 -0.000 0.000 0.336 164 Y C 0.078 175.894 175.900 -0.139 0.000 0.960 164 Y CA -0.507 57.442 58.100 -0.251 0.000 1.164 164 Y CB 1.197 39.459 38.460 -0.331 0.000 1.155 164 Y HN 0.656 nan 8.280 nan 0.000 0.478 165 K N 5.788 125.970 120.400 -0.364 0.000 2.164 165 K HA 0.521 4.841 4.320 -0.000 0.000 0.258 165 K C -1.108 175.360 176.600 -0.221 0.000 0.951 165 K CA -0.446 55.716 56.287 -0.208 0.000 0.844 165 K CB 1.493 33.885 32.500 -0.180 0.000 1.099 165 K HN 0.859 nan 8.250 nan 0.000 0.435 166 Q N 0.817 120.561 119.800 -0.093 0.000 3.274 166 Q HA 0.267 4.607 4.340 -0.000 0.000 0.303 166 Q C 0.575 176.508 176.000 -0.112 0.000 1.005 166 Q CA -0.870 54.901 55.803 -0.053 0.000 0.831 166 Q CB 1.563 30.335 28.738 0.056 0.000 1.538 166 Q HN 0.673 nan 8.270 nan 0.000 0.481 167 S N -0.308 115.312 115.700 -0.133 0.000 2.388 167 S HA -0.013 4.457 4.470 -0.000 0.000 0.223 167 S C 0.933 175.236 174.600 -0.495 0.000 1.034 167 S CA 0.757 58.756 58.200 -0.336 0.000 0.963 167 S CB 0.019 62.959 63.200 -0.434 0.000 0.827 167 S HN 0.407 nan 8.310 nan 0.000 0.481 168 H N 0.173 119.240 119.070 -0.005 0.000 2.784 168 H HA 0.405 4.961 4.556 -0.000 0.000 0.273 168 H C 0.091 175.322 175.328 -0.161 0.000 1.112 168 H CA 0.205 56.250 56.048 -0.005 0.000 1.162 168 H CB 0.406 30.225 29.762 0.095 0.000 1.586 168 H HN 0.368 nan 8.280 nan 0.000 0.548 169 S N 0.169 115.746 115.700 -0.205 0.000 2.615 169 S HA 0.833 5.303 4.470 -0.000 0.000 0.269 169 S C -0.993 173.422 174.600 -0.308 0.000 1.161 169 S CA -0.454 57.410 58.200 -0.559 0.000 0.817 169 S CB 2.968 65.590 63.200 -0.964 0.000 1.131 169 S HN 0.344 nan 8.310 nan 0.000 0.467 170 A N 0.069 122.694 122.820 -0.324 0.000 2.583 170 A HA 0.750 5.070 4.320 -0.000 0.000 0.292 170 A C -1.912 175.614 177.584 -0.097 0.000 1.045 170 A CA -0.627 51.334 52.037 -0.126 0.000 0.672 170 A CB 0.649 19.588 19.000 -0.103 0.000 1.283 170 A HN 2.125 nan 8.150 nan 0.000 0.419 171 L N -1.534 119.690 121.223 0.001 0.000 2.469 171 L HA 1.007 5.347 4.340 -0.000 0.000 0.256 171 L C -0.200 176.665 176.870 -0.009 0.000 1.006 171 L CA -0.167 54.682 54.840 0.017 0.000 0.832 171 L CB 1.769 43.868 42.059 0.065 0.000 1.421 171 L HN 1.236 nan 8.230 nan 0.000 0.410 172 T N -1.033 113.478 114.554 -0.071 0.000 2.912 172 T HA 0.982 5.332 4.350 -0.000 0.000 0.288 172 T C -0.378 174.152 174.700 -0.284 0.000 1.030 172 T CA -0.057 61.859 62.100 -0.307 0.000 1.020 172 T CB 1.734 70.414 68.868 -0.314 0.000 1.056 172 T HN 1.411 nan 8.240 nan 0.000 0.480 173 A N 1.534 124.041 122.820 -0.521 0.000 2.515 173 A HA 0.820 5.140 4.320 -0.000 0.000 0.296 173 A C -1.581 175.617 177.584 -0.644 0.000 1.094 173 A CA -0.963 50.820 52.037 -0.424 0.000 0.718 173 A CB 1.236 20.176 19.000 -0.100 0.000 1.307 173 A HN 0.758 nan 8.150 nan 0.000 0.408 174 F N 0.471 120.218 119.950 -0.339 0.000 2.477 174 F HA 0.512 5.039 4.527 -0.000 0.000 0.335 174 F C 0.277 176.083 175.800 0.011 0.000 1.130 174 F CA -0.296 57.620 58.000 -0.141 0.000 0.948 174 F CB 2.484 41.360 39.000 -0.206 0.000 1.154 174 F HN 0.559 nan 8.300 nan 0.000 0.439 175 Q N 2.993 123.073 119.800 0.467 0.000 2.465 175 Q HA 0.295 4.635 4.340 -0.000 0.000 0.237 175 Q C -0.635 175.657 176.000 0.487 0.000 1.051 175 Q CA -0.277 55.832 55.803 0.510 0.000 0.874 175 Q CB 0.734 29.753 28.738 0.468 0.000 1.207 175 Q HN 0.609 nan 8.270 nan 0.000 0.508 176 T N 4.090 118.881 114.554 0.395 0.000 2.853 176 T HA 0.088 4.438 4.350 -0.000 0.000 0.298 176 T C 0.531 175.338 174.700 0.178 0.000 0.978 176 T CA -0.145 62.137 62.100 0.304 0.000 1.152 176 T CB 0.578 69.579 68.868 0.223 0.000 0.914 176 T HN 0.525 nan 8.240 nan 0.000 0.539 177 E N 1.867 122.126 120.200 0.099 0.000 2.465 177 E HA 0.129 4.479 4.350 -0.000 0.000 0.209 177 E C 0.267 176.879 176.600 0.021 0.000 0.951 177 E CA 0.353 56.784 56.400 0.052 0.000 0.997 177 E CB 0.803 30.517 29.700 0.024 0.000 1.025 177 E HN 0.671 nan 8.360 nan 0.000 0.500 178 Q N 0.423 120.226 119.800 0.005 0.000 2.352 178 Q HA 0.459 4.799 4.340 -0.000 0.000 0.270 178 Q C -0.830 175.174 176.000 0.007 0.000 1.006 178 Q CA -0.376 55.427 55.803 -0.001 0.000 0.880 178 Q CB 2.801 31.525 28.738 -0.024 0.000 1.392 178 Q HN 0.080 nan 8.270 nan 0.000 0.401 179 I N -2.063 118.518 120.570 0.018 0.000 2.892 179 I HA 0.494 4.664 4.170 -0.000 0.000 0.306 179 I C -0.403 175.726 176.117 0.021 0.000 1.078 179 I CA -1.055 60.260 61.300 0.025 0.000 1.032 179 I CB 2.115 40.134 38.000 0.032 0.000 1.229 179 I HN 0.570 nan 8.210 nan 0.000 0.435 180 Q N 2.555 122.369 119.800 0.023 0.000 2.330 180 Q HA 0.006 4.346 4.340 -0.000 0.000 0.279 180 Q C -0.446 175.572 176.000 0.030 0.000 1.024 180 Q CA 0.162 55.981 55.803 0.027 0.000 0.900 180 Q CB 0.648 29.402 28.738 0.027 0.000 1.221 180 Q HN 0.793 nan 8.270 nan 0.000 0.396 181 D N 0.594 121.018 120.400 0.040 0.000 2.390 181 D HA -0.076 4.564 4.640 -0.000 0.000 0.236 181 D C 0.752 177.075 176.300 0.039 0.000 1.189 181 D CA 0.789 54.815 54.000 0.043 0.000 0.887 181 D CB 0.823 41.660 40.800 0.062 0.000 1.198 181 D HN 0.563 nan 8.370 nan 0.000 0.444 182 S N 1.300 117.019 115.700 0.032 0.000 2.496 182 S HA -0.011 4.459 4.470 -0.000 0.000 0.224 182 S C 1.084 175.699 174.600 0.024 0.000 0.996 182 S CA 0.196 58.409 58.200 0.022 0.000 0.927 182 S CB 0.079 63.290 63.200 0.017 0.000 0.774 182 S HN 0.496 nan 8.310 nan 0.000 0.524 183 E N 0.366 120.591 120.200 0.042 0.000 2.290 183 E HA 0.195 4.545 4.350 -0.000 0.000 0.199 183 E C 0.053 176.692 176.600 0.064 0.000 0.912 183 E CA 0.457 56.885 56.400 0.046 0.000 0.924 183 E CB 0.021 29.755 29.700 0.056 0.000 0.901 183 E HN 0.548 nan 8.360 nan 0.000 0.487 184 H N 0.835 119.905 119.070 0.001 0.000 2.589 184 H HA 0.268 4.824 4.556 0.000 0.000 0.351 184 H C -0.792 174.536 175.328 0.001 0.000 1.074 184 H CA -0.456 55.592 56.048 0.001 0.000 1.203 184 H CB 1.556 31.318 29.762 0.001 0.000 1.558 184 H HN -0.128 nan 8.280 nan 0.000 0.522 185 S N 2.709 118.391 115.700 -0.028 0.000 2.642 185 S HA 0.450 4.920 4.470 -0.000 0.000 0.309 185 S C 0.991 175.725 174.600 0.222 0.000 1.125 185 S CA 0.159 58.395 58.200 0.060 0.000 1.055 185 S CB 0.184 63.359 63.200 -0.042 0.000 1.157 185 S HN 0.897 nan 8.310 nan 0.000 0.513 186 G N 1.940 110.885 108.800 0.243 0.000 3.288 186 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.219 186 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.219 186 G C -0.314 174.627 174.900 0.068 0.000 0.944 186 G CA -0.582 44.617 45.100 0.165 0.000 0.854 186 G HN 0.719 nan 8.290 nan 0.000 0.632 187 K N 1.254 121.704 120.400 0.084 0.000 2.413 187 K HA 0.687 5.007 4.320 -0.000 0.000 0.257 187 K C -0.383 176.233 176.600 0.026 0.000 0.946 187 K CA -0.881 55.414 56.287 0.012 0.000 0.823 187 K CB 0.689 33.180 32.500 -0.015 0.000 1.109 187 K HN -0.038 nan 8.250 nan 0.000 0.427 188 M N 3.489 123.094 119.600 0.008 0.000 2.318 188 M HA 0.351 4.831 4.480 -0.000 0.000 0.347 188 M C -0.525 175.778 176.300 0.005 0.000 1.175 188 M CA -0.911 54.393 55.300 0.008 0.000 1.075 188 M CB 1.435 34.035 32.600 -0.002 0.000 1.614 188 M HN 0.288 nan 8.290 nan 0.000 0.456 189 V N 1.913 121.832 119.914 0.009 0.000 2.680 189 V HA 0.636 4.756 4.120 -0.000 0.000 0.309 189 V C -0.063 176.037 176.094 0.011 0.000 1.052 189 V CA -1.291 61.015 62.300 0.010 0.000 0.908 189 V CB 1.975 33.806 31.823 0.015 0.000 1.001 189 V HN 0.952 nan 8.190 nan 0.000 0.431 190 A N 4.575 127.401 122.820 0.010 0.000 2.410 190 A HA 0.531 4.851 4.320 -0.000 0.000 0.292 190 A C 0.011 177.608 177.584 0.021 0.000 1.232 190 A CA 0.148 52.193 52.037 0.014 0.000 0.893 190 A CB -0.215 18.792 19.000 0.011 0.000 1.131 190 A HN 0.722 nan 8.150 nan 0.000 0.530 191 K N 3.107 123.525 120.400 0.029 0.000 2.565 191 K HA 0.321 4.641 4.320 -0.000 0.000 0.249 191 K C -0.877 175.756 176.600 0.055 0.000 0.958 191 K CA -0.535 55.774 56.287 0.037 0.000 0.806 191 K CB 1.156 33.676 32.500 0.033 0.000 1.194 191 K HN 0.794 nan 8.250 nan 0.000 0.434 192 R N 3.479 124.015 120.500 0.059 0.000 2.202 192 R HA 0.237 4.577 4.340 -0.000 0.000 0.334 192 R C -0.573 175.784 176.300 0.094 0.000 1.036 192 R CA -0.390 55.761 56.100 0.085 0.000 0.878 192 R CB 1.375 31.719 30.300 0.074 0.000 1.067 192 R HN 0.552 nan 8.270 nan 0.000 0.457 193 Q N 2.298 122.177 119.800 0.131 0.000 2.359 193 Q HA 0.379 4.719 4.340 -0.000 0.000 0.274 193 Q C -1.630 174.495 176.000 0.208 0.000 1.074 193 Q CA -0.764 55.112 55.803 0.120 0.000 0.810 193 Q CB 2.867 31.643 28.738 0.064 0.000 1.342 193 Q HN 0.443 nan 8.270 nan 0.000 0.427 194 F N 2.839 122.795 119.950 0.010 0.000 2.493 194 F HA 0.624 5.150 4.527 -0.000 0.000 0.329 194 F C -0.971 174.804 175.800 -0.042 0.000 1.126 194 F CA -0.438 57.586 58.000 0.040 0.000 0.937 194 F CB 1.073 40.102 39.000 0.048 0.000 1.146 194 F HN 0.527 nan 8.300 nan 0.000 0.442 195 R N 5.814 125.972 120.500 -0.571 0.000 2.740 195 R HA 0.651 4.991 4.340 -0.000 0.000 0.273 195 R C -2.157 173.952 176.300 -0.318 0.000 0.998 195 R CA -0.961 54.954 56.100 -0.309 0.000 0.900 195 R CB 1.357 31.570 30.300 -0.146 0.000 1.223 195 R HN 0.406 nan 8.270 nan 0.000 0.466 196 I N 2.730 123.286 120.570 -0.024 0.000 2.395 196 I HA 0.294 4.464 4.170 -0.000 0.000 0.289 196 I C 1.027 177.174 176.117 0.051 0.000 1.023 196 I CA 0.001 61.259 61.300 -0.069 0.000 1.350 196 I CB 0.861 38.819 38.000 -0.069 0.000 1.409 196 I HN 1.046 nan 8.210 nan 0.000 0.507 197 G N 6.083 114.933 108.800 0.085 0.000 2.722 197 G HA2 0.048 4.008 3.960 -0.000 0.000 0.201 197 G HA3 0.048 4.008 3.960 -0.000 0.000 0.201 197 G C 0.060 175.026 174.900 0.109 0.000 1.926 197 G CA -0.039 45.175 45.100 0.190 0.000 0.872 197 G HN 0.526 nan 8.290 nan 0.000 0.581 198 D N 0.189 120.650 120.400 0.102 0.000 2.283 198 D HA 0.475 5.114 4.640 -0.000 0.000 0.248 198 D C -0.491 175.837 176.300 0.047 0.000 1.072 198 D CA 0.252 54.297 54.000 0.075 0.000 0.929 198 D CB 2.095 42.939 40.800 0.073 0.000 1.182 198 D HN 0.061 nan 8.370 nan 0.000 0.433 199 I N 1.573 122.181 120.570 0.063 0.000 2.583 199 I HA 0.402 4.572 4.170 -0.000 0.000 0.276 199 I C -0.170 175.992 176.117 0.076 0.000 1.089 199 I CA -0.313 61.019 61.300 0.053 0.000 1.103 199 I CB 1.371 39.430 38.000 0.098 0.000 1.209 199 I HN 0.266 nan 8.210 nan 0.000 0.484 200 A N 3.882 126.666 122.820 -0.060 0.000 2.414 200 A HA 1.071 5.391 4.320 -0.000 0.000 0.278 200 A C 0.075 177.407 177.584 -0.421 0.000 1.228 200 A CA -0.263 51.730 52.037 -0.073 0.000 0.857 200 A CB 1.664 20.675 19.000 0.019 0.000 1.389 200 A HN 0.841 nan 8.150 nan 0.000 0.452 201 G N -1.067 107.586 108.800 -0.245 0.000 2.320 201 G HA2 0.278 4.238 3.960 -0.000 0.000 0.274 201 G HA3 0.278 4.238 3.960 -0.000 0.000 0.274 201 G C -0.988 173.944 174.900 0.054 0.000 1.324 201 G CA -0.125 44.821 45.100 -0.256 0.000 0.957 201 G HN 0.872 nan 8.290 nan 0.000 0.481 202 E N 1.115 121.432 120.200 0.195 0.000 1.856 202 E HA 0.210 4.559 4.350 -0.000 0.000 0.263 202 E C 0.046 176.787 176.600 0.235 0.000 1.137 202 E CA -0.497 56.034 56.400 0.219 0.000 1.007 202 E CB -0.555 29.271 29.700 0.211 0.000 1.117 202 E HN 0.456 nan 8.360 nan 0.000 0.438 203 H N 1.874 120.988 119.070 0.072 0.000 3.152 203 H HA -0.058 4.498 4.556 -0.000 0.000 0.319 203 H C -0.056 175.151 175.328 -0.202 0.000 0.994 203 H CA 0.741 56.573 56.048 -0.360 0.000 1.370 203 H CB 0.581 29.749 29.762 -0.989 0.000 1.322 203 H HN 0.310 nan 8.280 nan 0.000 0.590 204 T N 2.721 117.216 114.554 -0.099 0.000 2.771 204 T HA 0.052 4.402 4.350 -0.000 0.000 0.291 204 T C 0.581 175.342 174.700 0.101 0.000 0.954 204 T CA -0.501 61.605 62.100 0.009 0.000 1.045 204 T CB 0.998 69.865 68.868 -0.001 0.000 0.917 204 T HN 0.495 nan 8.240 nan 0.000 0.484 205 S N 2.660 118.436 115.700 0.126 0.000 2.516 205 S HA 0.084 4.554 4.470 -0.000 0.000 0.282 205 S C 1.095 175.788 174.600 0.155 0.000 1.286 205 S CA -0.623 57.679 58.200 0.171 0.000 1.066 205 S CB -0.272 62.999 63.200 0.118 0.000 0.884 205 S HN 0.635 nan 8.310 nan 0.000 0.491 206 F N 4.387 124.372 119.950 0.058 0.000 2.161 206 F HA -0.106 4.421 4.527 -0.000 0.000 0.300 206 F C 1.716 177.537 175.800 0.035 0.000 1.089 206 F CA 1.850 59.879 58.000 0.047 0.000 1.282 206 F CB -0.042 38.977 39.000 0.032 0.000 1.010 206 F HN 0.634 nan 8.300 nan 0.000 0.485 207 D N 0.200 120.680 120.400 0.133 0.000 2.378 207 D HA -0.071 4.569 4.640 -0.000 0.000 0.227 207 D C 0.958 177.227 176.300 -0.051 0.000 1.012 207 D CA 0.821 54.836 54.000 0.025 0.000 0.905 207 D CB -0.168 40.687 40.800 0.091 0.000 0.895 207 D HN 0.425 nan 8.370 nan 0.000 0.532 208 K N 0.300 120.667 120.400 -0.055 0.000 2.758 208 K HA 0.260 4.580 4.320 -0.000 0.000 0.208 208 K C 0.042 176.570 176.600 -0.121 0.000 1.091 208 K CA -0.180 56.066 56.287 -0.069 0.000 1.059 208 K CB 1.137 33.622 32.500 -0.025 0.000 0.801 208 K HN -0.047 nan 8.250 nan 0.000 0.470 209 L N 1.733 122.847 121.223 -0.182 0.000 2.399 209 L HA 0.330 4.670 4.340 -0.000 0.000 0.266 209 L C -1.983 174.699 176.870 -0.315 0.000 1.114 209 L CA -2.065 52.629 54.840 -0.243 0.000 0.804 209 L CB 0.228 42.177 42.059 -0.182 0.000 1.146 209 L HN -0.107 nan 8.230 nan 0.000 0.451 210 P HA -0.003 nan 4.420 nan 0.000 0.270 210 P C -0.131 177.014 177.300 -0.258 0.000 1.227 210 P CA 0.016 62.828 63.100 -0.479 0.000 0.788 210 P CB 0.586 31.765 31.700 -0.868 0.000 0.926 211 E N -0.655 119.469 120.200 -0.127 0.000 2.460 211 E HA 0.240 4.590 4.350 -0.000 0.000 0.200 211 E C 0.659 177.283 176.600 0.041 0.000 1.011 211 E CA -0.118 56.263 56.400 -0.033 0.000 0.912 211 E CB 0.409 30.082 29.700 -0.044 0.000 0.953 211 E HN 0.604 nan 8.360 nan 0.000 0.494 212 G N -1.058 107.782 108.800 0.067 0.000 2.663 212 G HA2 0.542 4.502 3.960 -0.000 0.000 0.299 212 G HA3 0.542 4.502 3.960 -0.000 0.000 0.299 212 G C -0.293 174.701 174.900 0.157 0.000 1.372 212 G CA -0.239 44.920 45.100 0.100 0.000 0.781 212 G HN 0.281 nan 8.290 nan 0.000 0.491 213 G N -1.132 107.746 108.800 0.130 0.000 2.757 213 G HA2 0.230 4.190 3.960 -0.000 0.000 0.638 213 G HA3 0.230 4.190 3.960 -0.000 0.000 0.638 213 G C -0.751 174.261 174.900 0.187 0.000 1.344 213 G CA -0.171 45.015 45.100 0.143 0.000 0.855 213 G HN 0.862 nan 8.290 nan 0.000 0.537 214 R N -0.395 120.187 120.500 0.136 0.000 2.514 214 R HA 0.674 5.014 4.340 -0.000 0.000 0.296 214 R C 0.145 176.492 176.300 0.077 0.000 1.012 214 R CA 0.087 56.227 56.100 0.066 0.000 0.897 214 R CB 1.926 32.228 30.300 0.003 0.000 1.184 214 R HN 1.346 nan 8.270 nan 0.000 0.440 215 A N 1.804 124.677 122.820 0.087 0.000 2.292 215 A HA 0.570 4.890 4.320 -0.000 0.000 0.319 215 A C -0.235 177.293 177.584 -0.092 0.000 1.206 215 A CA -0.584 51.452 52.037 -0.001 0.000 0.835 215 A CB 0.810 19.857 19.000 0.077 0.000 1.164 215 A HN 0.654 nan 8.150 nan 0.000 0.505 216 T N 0.285 114.738 114.554 -0.169 0.000 2.771 216 T HA 0.624 4.974 4.350 -0.000 0.000 0.281 216 T C -0.843 173.764 174.700 -0.154 0.000 0.982 216 T CA -0.237 61.830 62.100 -0.055 0.000 0.978 216 T CB 0.409 69.267 68.868 -0.016 0.000 0.930 216 T HN 0.386 nan 8.240 nan 0.000 0.447 217 Y N 1.322 121.688 120.300 0.110 0.000 2.335 217 Y HA 0.580 5.130 4.550 -0.000 0.000 0.338 217 Y C 0.883 176.849 175.900 0.110 0.000 0.977 217 Y CA -1.279 56.898 58.100 0.129 0.000 1.114 217 Y CB 1.658 40.221 38.460 0.172 0.000 1.182 217 Y HN 0.383 nan 8.280 nan 0.000 0.463 218 R N 1.837 122.465 120.500 0.213 0.000 2.637 218 R HA 0.802 5.142 4.340 -0.000 0.000 0.291 218 R C -0.147 176.245 176.300 0.154 0.000 0.963 218 R CA -0.721 55.472 56.100 0.154 0.000 0.901 218 R CB 2.098 32.461 30.300 0.105 0.000 1.160 218 R HN 0.950 nan 8.270 nan 0.000 0.457 219 G N 0.367 109.243 108.800 0.126 0.000 2.562 219 G HA2 0.180 4.140 3.960 -0.000 0.000 0.190 219 G HA3 0.180 4.140 3.960 -0.000 0.000 0.190 219 G C -1.275 173.670 174.900 0.077 0.000 1.196 219 G CA -0.261 44.909 45.100 0.116 0.000 0.986 219 G HN 0.388 nan 8.290 nan 0.000 0.512 220 T N 0.481 115.031 114.554 -0.005 0.000 2.856 220 T HA 0.707 5.057 4.350 -0.000 0.000 0.283 220 T C -0.467 174.212 174.700 -0.035 0.000 1.008 220 T CA 0.357 62.440 62.100 -0.028 0.000 0.997 220 T CB 1.551 70.392 68.868 -0.045 0.000 0.992 220 T HN 1.282 nan 8.240 nan 0.000 0.454 221 A N 3.331 126.177 122.820 0.042 0.000 2.311 221 A HA 0.787 5.107 4.320 -0.000 0.000 0.306 221 A C -0.896 176.746 177.584 0.098 0.000 1.189 221 A CA -0.749 51.292 52.037 0.007 0.000 0.791 221 A CB 0.067 19.048 19.000 -0.032 0.000 1.172 221 A HN 0.749 nan 8.150 nan 0.000 0.481 222 F N 1.027 120.930 119.950 -0.079 0.000 2.540 222 F HA 0.906 5.433 4.527 -0.000 0.000 0.317 222 F C 0.239 175.986 175.800 -0.088 0.000 1.104 222 F CA -0.862 57.096 58.000 -0.070 0.000 0.913 222 F CB 1.286 40.265 39.000 -0.034 0.000 1.170 222 F HN 0.671 nan 8.300 nan 0.000 0.450 223 G N 0.312 108.972 108.800 -0.233 0.000 3.211 223 G HA2 0.454 4.413 3.960 -0.000 0.000 0.262 223 G HA3 0.454 4.413 3.960 -0.000 0.000 0.262 223 G C -1.304 172.972 174.900 -1.040 0.000 1.352 223 G CA -1.140 43.587 45.100 -0.621 0.000 1.004 223 G HN 0.782 nan 8.290 nan 0.000 0.559 224 S N 0.319 115.384 115.700 -1.058 0.000 2.515 224 S HA 0.264 4.734 4.470 -0.000 0.000 0.285 224 S C 0.183 174.605 174.600 -0.297 0.000 1.265 224 S CA 0.557 58.352 58.200 -0.674 0.000 1.079 224 S CB -0.215 62.832 63.200 -0.256 0.000 0.877 224 S HN 0.488 nan 8.310 nan 0.000 0.493 225 D N 1.980 122.270 120.400 -0.184 0.000 2.911 225 D HA -0.156 4.484 4.640 -0.000 0.000 0.227 225 D C -0.578 175.679 176.300 -0.073 0.000 1.164 225 D CA 1.471 55.424 54.000 -0.078 0.000 0.782 225 D CB -0.971 39.802 40.800 -0.046 0.000 1.094 225 D HN 0.627 nan 8.370 nan 0.000 0.425 226 D N -1.057 119.286 120.400 -0.094 0.000 2.591 226 D HA 0.505 5.145 4.640 -0.000 0.000 0.222 226 D C -0.510 175.801 176.300 0.017 0.000 1.360 226 D CA -0.149 53.825 54.000 -0.043 0.000 0.967 226 D CB 0.927 41.694 40.800 -0.056 0.000 1.456 226 D HN -0.047 nan 8.370 nan 0.000 0.588 227 A N 2.183 125.032 122.820 0.048 0.000 2.594 227 A HA 0.517 4.837 4.320 -0.000 0.000 0.287 227 A C 1.288 178.922 177.584 0.083 0.000 1.227 227 A CA 0.287 52.386 52.037 0.103 0.000 0.952 227 A CB 0.390 19.408 19.000 0.030 0.000 1.161 227 A HN 0.443 nan 8.150 nan 0.000 0.524 228 G N -0.148 108.689 108.800 0.062 0.000 3.189 228 G HA2 0.391 4.351 3.960 -0.000 0.000 0.225 228 G HA3 0.391 4.351 3.960 -0.000 0.000 0.225 228 G C 0.755 175.706 174.900 0.086 0.000 1.159 228 G CA 0.482 45.618 45.100 0.059 0.000 0.763 228 G HN 0.665 nan 8.290 nan 0.000 0.549 229 G N 0.325 109.178 108.800 0.088 0.000 2.491 229 G HA2 0.419 4.379 3.960 -0.000 0.000 0.242 229 G HA3 0.419 4.379 3.960 -0.000 0.000 0.242 229 G C -0.338 174.620 174.900 0.096 0.000 1.266 229 G CA -0.378 44.773 45.100 0.084 0.000 0.844 229 G HN 0.238 nan 8.290 nan 0.000 0.571 230 K N 0.800 121.262 120.400 0.103 0.000 2.274 230 K HA 0.378 4.698 4.320 -0.000 0.000 0.262 230 K C -1.119 175.509 176.600 0.047 0.000 0.961 230 K CA -0.816 55.535 56.287 0.106 0.000 0.833 230 K CB 2.070 34.695 32.500 0.209 0.000 1.102 230 K HN 0.229 nan 8.250 nan 0.000 0.436 231 L N 2.208 123.460 121.223 0.048 0.000 2.329 231 L HA 0.518 4.858 4.340 -0.000 0.000 0.279 231 L C -0.991 175.925 176.870 0.077 0.000 1.014 231 L CA 0.075 54.937 54.840 0.036 0.000 0.814 231 L CB 1.752 43.817 42.059 0.010 0.000 1.257 231 L HN 0.564 nan 8.230 nan 0.000 0.424 232 T N 4.961 119.565 114.554 0.084 0.000 2.937 232 T HA 0.441 4.791 4.350 -0.000 0.000 0.297 232 T C -1.684 173.116 174.700 0.167 0.000 0.991 232 T CA -0.266 61.902 62.100 0.114 0.000 0.990 232 T CB 0.877 69.780 68.868 0.059 0.000 0.991 232 T HN 0.423 nan 8.240 nan 0.000 0.440 233 Y N 1.635 121.980 120.300 0.075 0.000 2.421 233 Y HA 0.552 5.102 4.550 -0.000 0.000 0.339 233 Y C -0.493 175.514 175.900 0.179 0.000 0.996 233 Y CA -0.461 57.677 58.100 0.063 0.000 1.046 233 Y CB 1.957 40.407 38.460 -0.015 0.000 1.226 233 Y HN 0.602 nan 8.280 nan 0.000 0.445 234 T N 6.698 121.059 114.554 -0.322 0.000 2.856 234 T HA 0.642 4.992 4.350 -0.000 0.000 0.283 234 T C -0.854 173.702 174.700 -0.239 0.000 1.008 234 T CA -0.504 61.512 62.100 -0.140 0.000 0.997 234 T CB 0.973 69.751 68.868 -0.150 0.000 0.992 234 T HN 0.439 nan 8.240 nan 0.000 0.454 235 I N 2.284 122.808 120.570 -0.076 0.000 2.466 235 I HA 0.291 4.461 4.170 -0.000 0.000 0.289 235 I C -0.637 175.254 176.117 -0.376 0.000 1.026 235 I CA -0.729 60.420 61.300 -0.251 0.000 1.078 235 I CB 1.905 39.713 38.000 -0.321 0.000 1.249 235 I HN 0.510 nan 8.210 nan 0.000 0.429 236 D N 6.342 126.564 120.400 -0.298 0.000 2.485 236 D HA 0.199 4.839 4.640 -0.000 0.000 0.221 236 D C 0.693 176.897 176.300 -0.161 0.000 1.112 236 D CA -0.344 53.549 54.000 -0.178 0.000 0.911 236 D CB 0.576 41.326 40.800 -0.084 0.000 1.019 236 D HN 0.269 nan 8.370 nan 0.000 0.516 237 F N 2.058 122.027 119.950 0.033 0.000 2.307 237 F HA -0.103 4.424 4.527 -0.000 0.000 0.301 237 F C 2.405 178.201 175.800 -0.007 0.000 1.076 237 F CA 0.847 58.854 58.000 0.011 0.000 1.383 237 F CB -0.428 38.574 39.000 0.002 0.000 1.055 237 F HN 0.468 nan 8.300 nan 0.000 0.526 238 A N -0.004 122.903 122.820 0.146 0.000 1.855 238 A HA 0.063 4.382 4.320 -0.000 0.000 0.215 238 A C 2.326 179.944 177.584 0.056 0.000 1.191 238 A CA 1.537 53.623 52.037 0.083 0.000 0.613 238 A CB -1.169 17.866 19.000 0.059 0.000 0.829 238 A HN 0.255 nan 8.150 nan 0.000 0.442 239 A N -1.625 121.217 122.820 0.037 0.000 2.208 239 A HA 0.272 4.592 4.320 -0.000 0.000 0.209 239 A C 0.983 178.590 177.584 0.038 0.000 1.161 239 A CA 0.776 52.830 52.037 0.028 0.000 0.782 239 A CB -0.418 18.588 19.000 0.010 0.000 0.816 239 A HN 0.475 nan 8.150 nan 0.000 0.477 240 K N -0.571 119.854 120.400 0.041 0.000 3.148 240 K HA -0.194 4.126 4.320 -0.000 0.000 0.267 240 K C -0.443 176.185 176.600 0.046 0.000 0.996 240 K CA 0.926 57.249 56.287 0.060 0.000 0.737 240 K CB -1.339 31.231 32.500 0.117 0.000 1.308 240 K HN 0.782 nan 8.250 nan 0.000 0.470 241 Q N -1.114 118.681 119.800 -0.009 0.000 2.458 241 Q HA 0.715 5.055 4.340 -0.000 0.000 0.282 241 Q C -0.016 175.959 176.000 -0.042 0.000 1.106 241 Q CA -0.785 55.019 55.803 0.000 0.000 0.814 241 Q CB 2.559 31.294 28.738 -0.004 0.000 1.425 241 Q HN 0.302 nan 8.270 nan 0.000 0.437 242 G N 0.764 109.567 108.800 0.006 0.000 2.642 242 G HA2 0.698 4.658 3.960 -0.000 0.000 0.293 242 G HA3 0.698 4.658 3.960 -0.000 0.000 0.293 242 G C -1.660 173.120 174.900 -0.200 0.000 1.341 242 G CA -0.704 44.339 45.100 -0.095 0.000 0.916 242 G HN 0.721 nan 8.290 nan 0.000 0.474 243 N N -1.091 117.145 118.700 -0.774 0.000 2.647 243 N HA 0.646 5.386 4.740 -0.000 0.000 0.259 243 N C -0.291 174.775 175.510 -0.740 0.000 1.098 243 N CA -0.328 52.438 53.050 -0.474 0.000 0.984 243 N CB 1.499 39.854 38.487 -0.221 0.000 1.683 243 N HN 0.936 nan 8.380 nan 0.000 0.501 244 G N 0.070 108.703 108.800 -0.279 0.000 3.086 244 G HA2 0.783 4.743 3.960 -0.000 0.000 0.282 244 G HA3 0.783 4.743 3.960 -0.000 0.000 0.282 244 G C -1.672 173.202 174.900 -0.043 0.000 1.343 244 G CA -0.823 44.241 45.100 -0.060 0.000 0.895 244 G HN 0.649 nan 8.290 nan 0.000 0.557 245 K N -0.611 119.782 120.400 -0.011 0.000 2.557 245 K HA 0.531 4.851 4.320 -0.000 0.000 0.261 245 K C -1.728 174.851 176.600 -0.035 0.000 0.932 245 K CA -0.653 55.613 56.287 -0.035 0.000 0.829 245 K CB 2.406 34.884 32.500 -0.037 0.000 1.358 245 K HN 0.373 nan 8.250 nan 0.000 0.430 246 I N 2.840 123.382 120.570 -0.046 0.000 2.433 246 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 246 I C -0.572 175.501 176.117 -0.074 0.000 1.001 246 I CA -0.468 60.801 61.300 -0.051 0.000 1.119 246 I CB 1.939 39.907 38.000 -0.053 0.000 1.289 246 I HN 0.573 nan 8.210 nan 0.000 0.438 247 E N 3.436 123.569 120.200 -0.112 0.000 2.408 247 E HA 0.436 4.786 4.350 -0.000 0.000 0.275 247 E C -0.958 175.524 176.600 -0.196 0.000 0.935 247 E CA -0.874 55.374 56.400 -0.253 0.000 0.775 247 E CB 1.892 31.292 29.700 -0.500 0.000 1.277 247 E HN 0.690 nan 8.360 nan 0.000 0.455 248 H N -0.715 118.365 119.070 0.016 0.000 3.022 248 H HA -0.160 4.396 4.556 -0.000 0.000 0.258 248 H C -0.516 174.815 175.328 0.004 0.000 1.212 248 H CA 0.056 56.111 56.048 0.012 0.000 1.126 248 H CB -1.401 28.370 29.762 0.014 0.000 1.267 248 H HN 0.231 nan 8.280 nan 0.000 0.345 249 L N 1.018 122.281 121.223 0.067 0.000 2.326 249 L HA 0.123 4.463 4.340 -0.000 0.000 0.278 249 L C 1.626 178.507 176.870 0.018 0.000 1.092 249 L CA -0.160 54.696 54.840 0.027 0.000 0.810 249 L CB 0.953 43.004 42.059 -0.014 0.000 1.153 249 L HN 0.197 nan 8.230 nan 0.000 0.439 250 K N 0.778 121.183 120.400 0.008 0.000 2.160 250 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 250 K C 0.844 177.436 176.600 -0.014 0.000 1.047 250 K CA 0.976 57.264 56.287 0.001 0.000 0.930 250 K CB -0.012 32.484 32.500 -0.007 0.000 0.720 250 K HN 0.436 nan 8.250 nan 0.000 0.450 251 S N 0.932 116.611 115.700 -0.036 0.000 2.399 251 S HA 0.165 4.635 4.470 -0.000 0.000 0.301 251 S C -2.018 172.533 174.600 -0.081 0.000 1.093 251 S CA -1.975 56.189 58.200 -0.059 0.000 1.077 251 S CB 0.907 64.061 63.200 -0.077 0.000 0.980 251 S HN -0.097 nan 8.310 nan 0.000 0.494 252 P HA -0.151 nan 4.420 nan 0.000 0.216 252 P C 0.826 177.960 177.300 -0.277 0.000 1.154 252 P CA 1.229 64.295 63.100 -0.057 0.000 0.865 252 P CB 0.111 31.819 31.700 0.014 0.000 0.789 253 E N -1.155 118.778 120.200 -0.445 0.000 2.463 253 E HA -0.074 4.276 4.350 -0.000 0.000 0.201 253 E C 1.512 177.785 176.600 -0.546 0.000 1.045 253 E CA 0.411 56.309 56.400 -0.836 0.000 0.872 253 E CB -0.414 28.995 29.700 -0.484 0.000 0.797 253 E HN 0.296 nan 8.360 nan 0.000 0.538 254 L N 0.174 121.226 121.223 -0.285 0.000 2.556 254 L HA 0.091 4.431 4.340 -0.000 0.000 0.226 254 L C 0.399 177.217 176.870 -0.086 0.000 1.089 254 L CA -0.118 54.631 54.840 -0.152 0.000 0.864 254 L CB 0.185 42.181 42.059 -0.105 0.000 1.067 254 L HN -0.051 nan 8.230 nan 0.000 0.477 255 N N 1.977 120.641 118.700 -0.059 0.000 2.895 255 N HA 0.124 4.864 4.740 -0.000 0.000 0.277 255 N C -0.050 175.525 175.510 0.107 0.000 1.185 255 N CA 0.141 53.199 53.050 0.013 0.000 1.106 255 N CB 0.503 39.006 38.487 0.028 0.000 1.422 255 N HN 0.050 nan 8.380 nan 0.000 0.521 256 V N -1.933 118.024 119.914 0.071 0.000 3.302 256 V HA 0.541 4.661 4.120 -0.000 0.000 0.316 256 V C 0.224 176.339 176.094 0.036 0.000 1.111 256 V CA -0.904 61.468 62.300 0.120 0.000 1.029 256 V CB 1.819 33.702 31.823 0.100 0.000 1.170 256 V HN 0.094 nan 8.190 nan 0.000 0.452 257 D N 1.043 121.461 120.400 0.031 0.000 2.163 257 D HA 0.486 5.126 4.640 -0.000 0.000 0.248 257 D C -0.996 175.286 176.300 -0.029 0.000 1.035 257 D CA -0.170 53.823 54.000 -0.011 0.000 0.872 257 D CB 2.001 42.798 40.800 -0.005 0.000 1.183 257 D HN 0.327 nan 8.370 nan 0.000 0.445 258 L N 2.249 123.414 121.223 -0.098 0.000 2.315 258 L HA 0.303 4.643 4.340 -0.000 0.000 0.278 258 L C 0.881 177.770 176.870 0.031 0.000 1.088 258 L CA -0.767 53.942 54.840 -0.218 0.000 0.899 258 L CB -0.132 41.550 42.059 -0.628 0.000 1.277 258 L HN 0.362 nan 8.230 nan 0.000 0.431 259 A N 2.424 125.338 122.820 0.157 0.000 2.614 259 A HA 0.390 4.710 4.320 -0.000 0.000 0.231 259 A C 0.937 178.638 177.584 0.195 0.000 1.076 259 A CA 0.301 52.427 52.037 0.148 0.000 0.767 259 A CB 0.030 19.111 19.000 0.136 0.000 1.012 259 A HN 0.834 nan 8.150 nan 0.000 0.512 260 A N 0.467 123.344 122.820 0.095 0.000 2.546 260 A HA 0.500 4.820 4.320 -0.000 0.000 0.243 260 A C 0.595 178.244 177.584 0.108 0.000 1.063 260 A CA 0.677 52.760 52.037 0.076 0.000 0.757 260 A CB -0.513 18.499 19.000 0.021 0.000 0.991 260 A HN 2.415 nan 8.150 nan 0.000 0.503 261 A N 2.787 125.684 122.820 0.129 0.000 2.498 261 A HA 0.650 4.970 4.320 -0.000 0.000 0.298 261 A C -0.869 176.756 177.584 0.069 0.000 1.075 261 A CA -0.816 51.270 52.037 0.083 0.000 0.714 261 A CB 1.043 20.080 19.000 0.062 0.000 1.299 261 A HN 0.767 nan 8.150 nan 0.000 0.407 262 D N 1.317 121.739 120.400 0.036 0.000 2.255 262 D HA 0.362 5.002 4.640 -0.000 0.000 0.249 262 D C -0.164 176.176 176.300 0.067 0.000 1.078 262 D CA 0.315 54.346 54.000 0.051 0.000 0.896 262 D CB 1.330 42.152 40.800 0.037 0.000 1.194 262 D HN 0.432 nan 8.370 nan 0.000 0.429 263 I N 2.282 122.928 120.570 0.126 0.000 2.396 263 I HA 0.098 4.268 4.170 -0.000 0.000 0.289 263 I C 0.895 177.143 176.117 0.218 0.000 1.056 263 I CA 0.080 61.494 61.300 0.190 0.000 1.365 263 I CB 0.418 38.578 38.000 0.265 0.000 1.407 263 I HN -0.035 nan 8.210 nan 0.000 0.509 264 K N 7.599 128.020 120.400 0.035 0.000 2.350 264 K HA 0.571 4.891 4.320 -0.000 0.000 0.241 264 K C -2.614 173.681 176.600 -0.509 0.000 0.994 264 K CA -1.760 54.368 56.287 -0.265 0.000 0.839 264 K CB 2.195 34.581 32.500 -0.190 0.000 1.244 264 K HN 0.240 nan 8.250 nan 0.000 0.443 265 P HA 0.105 nan 4.420 nan 0.000 0.284 265 P C -0.819 176.300 177.300 -0.302 0.000 1.253 265 P CA -0.242 62.449 63.100 -0.681 0.000 0.800 265 P CB 0.752 31.983 31.700 -0.782 0.000 0.961 266 D N 1.165 121.462 120.400 -0.172 0.000 2.393 266 D HA 0.164 4.804 4.640 -0.000 0.000 0.246 266 D C 1.852 178.048 176.300 -0.172 0.000 1.275 266 D CA -0.063 53.853 54.000 -0.140 0.000 0.979 266 D CB 0.276 41.011 40.800 -0.109 0.000 1.101 266 D HN 0.406 nan 8.370 nan 0.000 0.505 267 G N -0.108 108.601 108.800 -0.151 0.000 2.471 267 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.219 267 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.219 267 G C 1.075 175.863 174.900 -0.186 0.000 1.125 267 G CA 0.578 45.593 45.100 -0.141 0.000 0.775 267 G HN 0.384 nan 8.290 nan 0.000 0.548 268 K N -0.375 119.845 120.400 -0.301 0.000 2.372 268 K HA 0.245 4.565 4.320 -0.000 0.000 0.200 268 K C 0.539 176.842 176.600 -0.495 0.000 1.022 268 K CA -0.451 55.569 56.287 -0.444 0.000 1.125 268 K CB 0.419 32.498 32.500 -0.703 0.000 0.855 268 K HN 0.063 nan 8.250 nan 0.000 0.524 269 R N 0.476 120.788 120.500 -0.313 0.000 3.654 269 R HA -0.159 4.181 4.340 -0.000 0.000 0.302 269 R C -1.088 175.188 176.300 -0.040 0.000 1.166 269 R CA 0.496 56.505 56.100 -0.153 0.000 0.810 269 R CB -2.698 27.564 30.300 -0.064 0.000 1.323 269 R HN 0.494 nan 8.270 nan 0.000 0.478 270 H N -0.174 118.880 119.070 -0.027 0.000 2.548 270 H HA 0.479 5.035 4.556 -0.000 0.000 0.331 270 H C 0.613 175.965 175.328 0.040 0.000 1.093 270 H CA -0.200 55.847 56.048 -0.002 0.000 1.367 270 H CB 1.158 30.855 29.762 -0.108 0.000 1.455 270 H HN 0.344 nan 8.280 nan 0.000 0.519 271 A N 3.344 126.304 122.820 0.234 0.000 2.491 271 A HA 0.363 4.683 4.320 -0.000 0.000 0.261 271 A C 0.241 177.879 177.584 0.090 0.000 1.101 271 A CA -0.260 51.918 52.037 0.235 0.000 0.772 271 A CB -0.513 18.630 19.000 0.239 0.000 1.043 271 A HN 0.519 nan 8.150 nan 0.000 0.501 272 V N 0.793 120.752 119.914 0.074 0.000 3.141 272 V HA 0.888 5.008 4.120 -0.000 0.000 0.312 272 V C -0.594 175.506 176.094 0.010 0.000 1.157 272 V CA -1.030 61.275 62.300 0.009 0.000 1.041 272 V CB 1.885 33.700 31.823 -0.012 0.000 1.071 272 V HN 0.679 nan 8.190 nan 0.000 0.441 273 I N 1.301 121.853 120.570 -0.030 0.000 2.586 273 I HA 0.576 4.746 4.170 -0.000 0.000 0.288 273 I C -0.548 175.467 176.117 -0.170 0.000 1.147 273 I CA -0.134 61.140 61.300 -0.043 0.000 1.047 273 I CB 2.201 40.225 38.000 0.040 0.000 1.244 273 I HN 0.685 nan 8.210 nan 0.000 0.429 274 S N 2.975 118.536 115.700 -0.231 0.000 2.521 274 S HA 0.931 5.401 4.470 -0.000 0.000 0.295 274 S C -0.094 174.241 174.600 -0.442 0.000 1.098 274 S CA -0.616 57.350 58.200 -0.390 0.000 0.999 274 S CB 2.273 65.335 63.200 -0.229 0.000 1.034 274 S HN 0.915 nan 8.310 nan 0.000 0.483 275 G N 1.156 109.521 108.800 -0.726 0.000 2.706 275 G HA2 0.642 4.602 3.960 -0.000 0.000 0.307 275 G HA3 0.642 4.602 3.960 -0.000 0.000 0.307 275 G C -1.060 173.707 174.900 -0.223 0.000 1.307 275 G CA -0.602 44.261 45.100 -0.396 0.000 0.790 275 G HN 0.808 nan 8.290 nan 0.000 0.503 276 S N -1.394 114.330 115.700 0.041 0.000 2.654 276 S HA 0.752 5.222 4.470 -0.000 0.000 0.283 276 S C -0.595 174.163 174.600 0.263 0.000 1.180 276 S CA -0.695 57.576 58.200 0.119 0.000 1.021 276 S CB 1.914 65.157 63.200 0.071 0.000 1.018 276 S HN 0.734 nan 8.310 nan 0.000 0.532 277 V N 1.966 121.994 119.914 0.191 0.000 2.459 277 V HA 0.508 4.628 4.120 -0.000 0.000 0.295 277 V C -0.724 175.436 176.094 0.111 0.000 1.029 277 V CA -0.663 61.733 62.300 0.159 0.000 0.874 277 V CB 1.020 32.923 31.823 0.134 0.000 0.985 277 V HN 0.801 nan 8.190 nan 0.000 0.438 278 L N 5.200 126.482 121.223 0.098 0.000 2.365 278 L HA 0.597 4.937 4.340 -0.000 0.000 0.273 278 L C -1.246 175.709 176.870 0.142 0.000 1.000 278 L CA -0.664 54.233 54.840 0.096 0.000 0.819 278 L CB 1.774 43.866 42.059 0.056 0.000 1.284 278 L HN 0.585 nan 8.230 nan 0.000 0.418 279 Y N 3.292 123.595 120.300 0.005 0.000 2.326 279 Y HA 0.387 4.937 4.550 0.000 0.000 0.329 279 Y C 0.262 176.162 175.900 -0.000 0.000 0.973 279 Y CA -0.872 57.228 58.100 -0.001 0.000 1.162 279 Y CB 1.190 39.650 38.460 0.001 0.000 1.147 279 Y HN 0.704 nan 8.280 nan 0.000 0.456 280 N N 4.565 122.934 118.700 -0.551 0.000 2.780 280 N HA -0.233 4.507 4.740 -0.000 0.000 0.248 280 N C -0.475 174.939 175.510 -0.161 0.000 1.102 280 N CA 1.543 54.359 53.050 -0.391 0.000 0.697 280 N CB -0.984 37.284 38.487 -0.365 0.000 1.028 280 N HN 0.968 nan 8.380 nan 0.000 0.554 281 Q N -3.756 115.978 119.800 -0.111 0.000 2.487 281 Q HA -0.220 4.120 4.340 -0.000 0.000 0.279 281 Q C -0.477 175.510 176.000 -0.022 0.000 1.228 281 Q CA 1.278 57.050 55.803 -0.052 0.000 0.873 281 Q CB -1.544 27.162 28.738 -0.053 0.000 1.260 281 Q HN 0.630 nan 8.270 nan 0.000 0.471 282 A N 0.498 123.317 122.820 -0.002 0.000 2.381 282 A HA 0.445 4.765 4.320 -0.000 0.000 0.299 282 A C -0.407 177.211 177.584 0.056 0.000 1.049 282 A CA -0.590 51.463 52.037 0.028 0.000 0.715 282 A CB 1.397 20.418 19.000 0.035 0.000 1.222 282 A HN 0.216 nan 8.150 nan 0.000 0.428 283 E N 1.566 121.795 120.200 0.048 0.000 2.406 283 E HA 0.050 4.400 4.350 -0.000 0.000 0.258 283 E C -0.044 176.593 176.600 0.063 0.000 1.043 283 E CA 0.179 56.612 56.400 0.055 0.000 0.929 283 E CB 0.455 30.179 29.700 0.041 0.000 0.969 283 E HN 0.464 nan 8.360 nan 0.000 0.462 284 K N 2.060 122.505 120.400 0.076 0.000 2.402 284 K HA 0.245 4.565 4.320 -0.000 0.000 0.203 284 K C 0.557 177.191 176.600 0.057 0.000 1.077 284 K CA 0.248 56.577 56.287 0.070 0.000 1.051 284 K CB 1.684 34.237 32.500 0.088 0.000 0.907 284 K HN 0.643 nan 8.250 nan 0.000 0.554 285 G N -0.312 108.523 108.800 0.059 0.000 2.399 285 G HA2 0.252 4.212 3.960 -0.000 0.000 0.256 285 G HA3 0.252 4.212 3.960 -0.000 0.000 0.256 285 G C -1.401 173.532 174.900 0.056 0.000 1.236 285 G CA -0.506 44.623 45.100 0.049 0.000 0.914 285 G HN -0.052 nan 8.290 nan 0.000 0.482 286 S N -1.256 114.470 115.700 0.043 0.000 2.627 286 S HA 0.847 5.317 4.470 -0.000 0.000 0.283 286 S C -1.457 173.189 174.600 0.076 0.000 1.127 286 S CA -0.493 57.726 58.200 0.032 0.000 0.863 286 S CB 1.823 64.997 63.200 -0.044 0.000 1.121 286 S HN 1.474 nan 8.310 nan 0.000 0.479 287 Y N -1.359 118.915 120.300 -0.043 0.000 2.562 287 Y HA 0.875 5.424 4.550 -0.000 0.000 0.345 287 Y C -1.058 174.801 175.900 -0.068 0.000 1.045 287 Y CA -0.825 57.235 58.100 -0.067 0.000 1.028 287 Y CB 1.238 39.662 38.460 -0.060 0.000 1.297 287 Y HN 0.490 nan 8.280 nan 0.000 0.463 288 S N 3.254 118.933 115.700 -0.035 0.000 2.547 288 S HA 0.750 5.220 4.470 -0.000 0.000 0.281 288 S C -1.320 173.282 174.600 0.003 0.000 1.118 288 S CA -0.750 57.388 58.200 -0.104 0.000 0.947 288 S CB 1.317 64.464 63.200 -0.088 0.000 1.053 288 S HN 0.673 nan 8.310 nan 0.000 0.482 289 L N 1.713 122.919 121.223 -0.029 0.000 2.388 289 L HA 0.800 5.140 4.340 -0.000 0.000 0.264 289 L C 0.289 177.138 176.870 -0.034 0.000 0.998 289 L CA -0.805 54.013 54.840 -0.036 0.000 0.817 289 L CB 2.294 44.257 42.059 -0.161 0.000 1.338 289 L HN 0.793 nan 8.230 nan 0.000 0.414 290 G N 2.256 111.062 108.800 0.010 0.000 2.416 290 G HA2 0.692 4.652 3.960 -0.000 0.000 0.329 290 G HA3 0.692 4.652 3.960 -0.000 0.000 0.329 290 G C -0.769 173.927 174.900 -0.339 0.000 1.173 290 G CA -0.521 44.471 45.100 -0.181 0.000 0.929 290 G HN 0.392 nan 8.290 nan 0.000 0.475 291 I N 1.104 121.407 120.570 -0.444 0.000 2.353 291 I HA 0.419 4.589 4.170 -0.000 0.000 0.293 291 I C -0.780 175.027 176.117 -0.517 0.000 0.992 291 I CA -0.289 60.857 61.300 -0.257 0.000 1.268 291 I CB 1.207 39.189 38.000 -0.029 0.000 1.387 291 I HN 0.221 nan 8.210 nan 0.000 0.478 292 F N 2.657 122.623 119.950 0.027 0.000 2.577 292 F HA 0.776 5.303 4.527 -0.000 0.000 0.318 292 F C 0.609 176.394 175.800 -0.024 0.000 1.065 292 F CA -0.638 57.359 58.000 -0.004 0.000 0.929 292 F CB 2.133 41.128 39.000 -0.008 0.000 1.237 292 F HN 0.636 nan 8.300 nan 0.000 0.468 293 G N 0.518 109.366 108.800 0.080 0.000 2.785 293 G HA2 0.144 4.104 3.960 -0.000 0.000 0.686 293 G HA3 0.144 4.104 3.960 -0.000 0.000 0.686 293 G C 0.676 175.479 174.900 -0.161 0.000 1.155 293 G CA -0.536 44.376 45.100 -0.313 0.000 0.760 293 G HN 1.282 nan 8.290 nan 0.000 0.624 294 G N 0.056 108.761 108.800 -0.159 0.000 2.479 294 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.220 294 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.220 294 G C 1.175 176.026 174.900 -0.082 0.000 1.115 294 G CA 1.424 46.480 45.100 -0.074 0.000 0.757 294 G HN 0.799 nan 8.290 nan 0.000 0.560 295 K N -0.184 120.151 120.400 -0.109 0.000 2.514 295 K HA 0.519 4.839 4.320 -0.000 0.000 0.207 295 K C 0.812 177.386 176.600 -0.042 0.000 1.035 295 K CA 0.191 56.425 56.287 -0.088 0.000 1.113 295 K CB 0.865 33.322 32.500 -0.072 0.000 0.846 295 K HN 0.231 nan 8.250 nan 0.000 0.491 296 A N 1.578 124.400 122.820 0.004 0.000 2.687 296 A HA -0.275 4.045 4.320 -0.000 0.000 0.299 296 A C 0.951 178.704 177.584 0.282 0.000 1.497 296 A CA 0.902 53.038 52.037 0.165 0.000 0.751 296 A CB -1.779 17.372 19.000 0.252 0.000 1.048 296 A HN 0.514 nan 8.150 nan 0.000 0.464 297 Q N -0.328 119.569 119.800 0.162 0.000 2.311 297 Q HA 0.138 4.477 4.340 -0.000 0.000 0.203 297 Q C 0.808 177.049 176.000 0.402 0.000 0.954 297 Q CA 1.680 57.603 55.803 0.200 0.000 0.885 297 Q CB 0.243 29.049 28.738 0.114 0.000 0.963 297 Q HN 0.924 nan 8.270 nan 0.000 0.471 298 E N -1.193 119.280 120.200 0.456 0.000 2.410 298 E HA 0.644 4.994 4.350 -0.000 0.000 0.269 298 E C -1.458 175.329 176.600 0.312 0.000 0.937 298 E CA -0.877 55.798 56.400 0.459 0.000 0.793 298 E CB 2.753 32.669 29.700 0.359 0.000 1.314 298 E HN -0.249 nan 8.360 nan 0.000 0.447 299 V N 0.608 120.616 119.914 0.157 0.000 2.808 299 V HA 0.787 4.906 4.120 -0.000 0.000 0.308 299 V C -1.398 174.744 176.094 0.081 0.000 1.099 299 V CA -0.444 61.853 62.300 -0.005 0.000 0.920 299 V CB 1.783 33.333 31.823 -0.455 0.000 1.014 299 V HN 0.789 nan 8.190 nan 0.000 0.425 300 A N 2.951 125.885 122.820 0.189 0.000 2.520 300 A HA 1.041 5.361 4.320 -0.000 0.000 0.298 300 A C -0.100 177.554 177.584 0.117 0.000 1.051 300 A CA 0.202 52.302 52.037 0.106 0.000 0.690 300 A CB 2.091 21.091 19.000 0.001 0.000 1.281 300 A HN 1.709 nan 8.150 nan 0.000 0.402 301 G N -0.287 108.526 108.800 0.023 0.000 2.539 301 G HA2 0.762 4.722 3.960 -0.000 0.000 0.138 301 G HA3 0.762 4.722 3.960 -0.000 0.000 0.138 301 G C -0.370 174.505 174.900 -0.043 0.000 1.148 301 G CA 0.880 45.989 45.100 0.015 0.000 1.057 301 G HN 2.375 nan 8.290 nan 0.000 0.511 302 S N -1.387 114.285 115.700 -0.046 0.000 2.611 302 S HA 0.875 5.345 4.470 -0.000 0.000 0.268 302 S C -1.102 173.465 174.600 -0.054 0.000 1.156 302 S CA 0.568 58.712 58.200 -0.093 0.000 0.817 302 S CB 1.262 64.388 63.200 -0.123 0.000 1.122 302 S HN 2.451 nan 8.310 nan 0.000 0.466 303 A N 0.918 123.688 122.820 -0.085 0.000 2.414 303 A HA 0.813 5.133 4.320 -0.000 0.000 0.306 303 A C -1.072 176.456 177.584 -0.094 0.000 1.054 303 A CA -0.678 51.338 52.037 -0.035 0.000 0.724 303 A CB 1.414 20.406 19.000 -0.014 0.000 1.267 303 A HN 0.804 nan 8.150 nan 0.000 0.418 304 E N 1.164 121.315 120.200 -0.082 0.000 2.145 304 E HA 0.504 4.854 4.350 -0.000 0.000 0.262 304 E C -1.268 175.347 176.600 0.026 0.000 0.883 304 E CA -0.542 55.818 56.400 -0.067 0.000 0.748 304 E CB 2.120 31.728 29.700 -0.153 0.000 1.140 304 E HN 0.371 nan 8.360 nan 0.000 0.417 305 V N 3.433 123.381 119.914 0.058 0.000 2.495 305 V HA 0.274 4.394 4.120 -0.000 0.000 0.298 305 V C -0.070 176.048 176.094 0.039 0.000 1.031 305 V CA -0.969 61.354 62.300 0.038 0.000 0.871 305 V CB 1.725 33.551 31.823 0.006 0.000 0.988 305 V HN 0.555 nan 8.190 nan 0.000 0.432 306 K N 2.934 123.354 120.400 0.033 0.000 2.297 306 K HA 0.533 4.853 4.320 -0.000 0.000 0.286 306 K C 0.292 176.893 176.600 0.002 0.000 1.053 306 K CA -0.106 56.197 56.287 0.027 0.000 0.940 306 K CB 1.183 33.703 32.500 0.034 0.000 1.019 306 K HN 0.979 nan 8.250 nan 0.000 0.475 307 T N -1.915 112.635 114.554 -0.007 0.000 2.858 307 T HA 0.209 4.559 4.350 -0.000 0.000 0.285 307 T C 0.745 175.439 174.700 -0.010 0.000 1.052 307 T CA -0.855 61.225 62.100 -0.033 0.000 1.009 307 T CB 1.146 69.980 68.868 -0.057 0.000 1.241 307 T HN 0.252 nan 8.240 nan 0.000 0.542 308 V N -0.248 119.658 119.914 -0.014 0.000 3.602 308 V HA 0.404 4.524 4.120 -0.000 0.000 0.289 308 V C -0.012 176.082 176.094 -0.000 0.000 1.265 308 V CA 0.153 62.452 62.300 -0.000 0.000 1.202 308 V CB -2.399 29.426 31.823 0.004 0.000 1.012 308 V HN 0.741 nan 8.190 nan 0.000 0.431 312 R N 4.051 124.617 120.500 0.109 0.000 2.740 312 R HA 0.600 4.939 4.340 -0.000 0.000 0.282 312 R C -0.871 175.598 176.300 0.282 0.000 0.969 312 R CA -0.851 55.333 56.100 0.140 0.000 0.918 312 R CB 1.912 32.248 30.300 0.060 0.000 1.175 312 R HN 0.614 nan 8.270 nan 0.000 0.464 313 H N 1.766 120.910 119.070 0.123 0.000 2.463 313 H HA 0.530 5.086 4.556 0.000 0.000 0.332 313 H C -0.085 175.321 175.328 0.131 0.000 1.127 313 H CA -0.689 55.428 56.048 0.116 0.000 1.238 313 H CB 1.937 31.764 29.762 0.109 0.000 1.478 313 H HN 0.248 nan 8.280 nan 0.000 0.499 314 I N 1.472 122.096 120.570 0.090 0.000 2.498 314 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 314 I C 0.499 176.466 176.117 -0.249 0.000 1.032 314 I CA -0.789 60.467 61.300 -0.073 0.000 1.073 314 I CB 2.145 40.084 38.000 -0.102 0.000 1.251 314 I HN 0.606 nan 8.210 nan 0.000 0.426 315 G N 6.651 115.062 108.800 -0.649 0.000 2.372 315 G HA2 0.665 4.625 3.960 -0.000 0.000 0.283 315 G HA3 0.665 4.625 3.960 -0.000 0.000 0.283 315 G C -0.755 173.784 174.900 -0.602 0.000 1.177 315 G CA -0.364 44.168 45.100 -0.947 0.000 0.842 315 G HN 0.455 nan 8.290 nan 0.000 0.503 316 L N 1.294 122.355 121.223 -0.271 0.000 2.385 316 L HA 0.774 5.114 4.340 -0.000 0.000 0.273 316 L C 0.004 176.808 176.870 -0.112 0.000 0.990 316 L CA -0.923 53.817 54.840 -0.166 0.000 0.821 316 L CB 2.377 44.345 42.059 -0.153 0.000 1.279 316 L HN 0.650 nan 8.230 nan 0.000 0.412 317 A N 2.611 125.347 122.820 -0.140 0.000 2.485 317 A HA 0.888 5.208 4.320 -0.000 0.000 0.285 317 A C -1.115 176.457 177.584 -0.019 0.000 1.045 317 A CA -0.167 51.809 52.037 -0.102 0.000 0.792 317 A CB 1.568 20.428 19.000 -0.233 0.000 1.307 317 A HN 0.818 nan 8.150 nan 0.000 0.406 318 A N 2.474 125.338 122.820 0.075 0.000 2.556 318 A HA 0.964 5.284 4.320 -0.000 0.000 0.294 318 A C -0.704 177.059 177.584 0.298 0.000 1.091 318 A CA -0.493 51.648 52.037 0.173 0.000 0.704 318 A CB 1.547 20.657 19.000 0.182 0.000 1.300 318 A HN 1.368 nan 8.150 nan 0.000 0.406 319 K N 0.389 120.983 120.400 0.323 0.000 2.508 319 K HA 0.596 4.916 4.320 -0.000 0.000 0.260 319 K C -1.056 175.658 176.600 0.189 0.000 0.949 319 K CA -0.746 55.744 56.287 0.337 0.000 0.834 319 K CB 1.635 34.275 32.500 0.234 0.000 1.365 319 K HN 0.813 nan 8.250 nan 0.000 0.437 320 Q N 1.399 121.216 119.800 0.028 0.000 2.274 320 Q HA 0.146 4.486 4.340 -0.000 0.000 0.256 320 Q C -0.684 175.299 176.000 -0.029 0.000 0.927 320 Q CA -0.751 54.959 55.803 -0.155 0.000 0.939 320 Q CB 1.243 29.719 28.738 -0.436 0.000 1.201 320 Q HN 0.649 nan 8.270 nan 0.000 0.426 321 E N 2.326 122.516 120.200 -0.016 0.000 2.708 321 E HA -0.063 4.287 4.350 -0.000 0.000 0.260 321 E C -0.845 175.762 176.600 0.012 0.000 0.937 321 E CA -0.436 55.970 56.400 0.010 0.000 0.953 321 E CB 0.368 30.074 29.700 0.010 0.000 0.915 321 E HN 0.504 nan 8.360 nan 0.000 0.487 322 L N 2.961 124.201 121.223 0.028 0.000 2.397 322 L HA 0.173 4.513 4.340 -0.000 0.000 0.271 322 L C 0.278 177.160 176.870 0.019 0.000 1.148 322 L CA 0.201 55.059 54.840 0.030 0.000 0.825 322 L CB 0.907 42.993 42.059 0.045 0.000 1.117 322 L HN 0.649 nan 8.230 nan 0.000 0.456 323 E N 0.000 120.211 120.200 0.018 0.000 2.725 323 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 323 E CA 0.000 56.407 56.400 0.012 0.000 0.976 323 E CB 0.000 29.705 29.700 0.008 0.000 0.812 323 E HN 0.000 nan 8.360 nan 0.000 0.440