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 1ixp_1_B DATA FIRST_RESID 2 DATA SEQUENCE AELLLGVNID HIATLRNARG TAYPDPVQAA FIAEQAGADG ITVHLREDRR DATA SEQUENCE HITDRDVRIL RQTLDTRMNL EMAVTEEMLA IAVETKPHFC CLVPEKRQEV DATA SEQUENCE TTEGGLDVAG QRDKMRDACK RLADAGIQVS LFIDADEEQI KAAAEVGAPF DATA SEQUENCE IEIHTGCYAD AKTDAEQAQE LARIAKAATF AASLGLKVNA GHGLTYHNVK DATA SEQUENCE AIAAIPEMHE LNIGHAIIGR AVMTGLKDAV AEMKRLMLEA RG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.578 177.584 -0.011 0.000 1.274 2 A CA 0.000 52.040 52.037 0.006 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 E N 2.218 122.406 120.200 -0.020 0.000 1.941 3 E HA 0.355 4.705 4.350 -0.001 0.000 0.275 3 E C -0.422 176.137 176.600 -0.070 0.000 1.113 3 E CA -0.372 56.008 56.400 -0.033 0.000 0.878 3 E CB 0.536 30.222 29.700 -0.024 0.000 1.070 3 E HN 0.527 nan 8.360 nan 0.000 0.399 4 L N 4.537 125.724 121.223 -0.060 0.000 2.584 4 L HA 0.050 4.389 4.340 -0.001 0.000 0.272 4 L C -0.025 176.793 176.870 -0.087 0.000 1.195 4 L CA 0.161 54.954 54.840 -0.078 0.000 0.920 4 L CB 0.230 42.261 42.059 -0.046 0.000 1.173 4 L HN 0.488 nan 8.230 nan 0.000 0.489 5 L N 5.609 126.754 121.223 -0.130 0.000 2.360 5 L HA 0.450 4.789 4.340 -0.001 0.000 0.271 5 L C -0.149 176.681 176.870 -0.067 0.000 1.057 5 L CA -0.506 54.273 54.840 -0.101 0.000 0.803 5 L CB 1.668 43.645 42.059 -0.137 0.000 1.207 5 L HN 0.510 nan 8.230 nan 0.000 0.445 6 L N 1.407 122.603 121.223 -0.044 0.000 2.313 6 L HA 0.664 5.003 4.340 -0.001 0.000 0.283 6 L C -0.299 176.555 176.870 -0.027 0.000 1.013 6 L CA -0.233 54.585 54.840 -0.036 0.000 0.816 6 L CB 1.663 43.703 42.059 -0.031 0.000 1.236 6 L HN 0.708 nan 8.230 nan 0.000 0.419 7 G N 4.708 113.491 108.800 -0.028 0.000 2.533 7 G HA2 0.500 4.459 3.960 -0.001 0.000 0.310 7 G HA3 0.500 4.459 3.960 -0.001 0.000 0.310 7 G C -0.921 173.963 174.900 -0.026 0.000 1.266 7 G CA -0.271 44.817 45.100 -0.021 0.000 0.967 7 G HN 0.390 nan 8.290 nan 0.000 0.493 8 V N 3.465 123.365 119.914 -0.024 0.000 2.461 8 V HA 0.229 4.348 4.120 -0.001 0.000 0.275 8 V C 0.158 176.228 176.094 -0.040 0.000 1.047 8 V CA -1.100 61.182 62.300 -0.030 0.000 0.955 8 V CB 1.366 33.177 31.823 -0.021 0.000 0.988 8 V HN 0.724 nan 8.190 nan 0.000 0.471 9 N N 5.189 123.855 118.700 -0.057 0.000 2.426 9 N HA 0.280 5.019 4.740 -0.001 0.000 0.257 9 N C 0.286 175.732 175.510 -0.106 0.000 1.002 9 N CA -0.476 52.523 53.050 -0.086 0.000 0.942 9 N CB 1.387 39.807 38.487 -0.112 0.000 1.112 9 N HN 0.754 nan 8.380 nan 0.000 0.499 10 I N -0.154 120.355 120.570 -0.101 0.000 3.884 10 I HA 0.265 4.434 4.170 -0.001 0.000 0.330 10 I C 0.191 176.222 176.117 -0.143 0.000 1.451 10 I CA -0.429 60.817 61.300 -0.089 0.000 1.165 10 I CB 0.186 38.159 38.000 -0.045 0.000 1.097 10 I HN 0.106 nan 8.210 nan 0.000 0.404 11 D N 1.846 122.072 120.400 -0.290 0.000 2.116 11 D HA -0.209 4.430 4.640 -0.001 0.000 0.193 11 D C 1.793 177.871 176.300 -0.369 0.000 0.998 11 D CA 1.716 55.392 54.000 -0.540 0.000 0.836 11 D CB -0.240 39.962 40.800 -0.997 0.000 0.951 11 D HN 0.505 nan 8.370 nan 0.000 0.449 12 H N -0.197 118.775 119.070 -0.164 0.000 2.559 12 H HA 0.034 4.589 4.556 -0.001 0.000 0.273 12 H C 1.983 177.303 175.328 -0.014 0.000 1.000 12 H CA 0.041 56.060 56.048 -0.048 0.000 1.195 12 H CB 0.124 29.909 29.762 0.039 0.000 1.368 12 H HN 0.169 nan 8.280 nan 0.000 0.592 13 I N 0.394 121.010 120.570 0.076 0.000 2.286 13 I HA -0.129 4.041 4.170 -0.001 0.000 0.245 13 I C 2.479 178.633 176.117 0.062 0.000 1.104 13 I CA 0.959 62.296 61.300 0.062 0.000 1.397 13 I CB -1.123 36.900 38.000 0.038 0.000 1.072 13 I HN 0.128 nan 8.210 nan 0.000 0.417 14 A N 0.707 123.558 122.820 0.051 0.000 1.930 14 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 14 A C 2.438 180.084 177.584 0.103 0.000 1.175 14 A CA 2.215 54.293 52.037 0.069 0.000 0.627 14 A CB -1.048 18.001 19.000 0.081 0.000 0.815 14 A HN 0.522 nan 8.150 nan 0.000 0.443 15 T N -1.684 112.962 114.554 0.152 0.000 2.788 15 T HA -0.164 4.186 4.350 -0.001 0.000 0.268 15 T C 1.771 176.517 174.700 0.076 0.000 1.044 15 T CA 1.598 63.792 62.100 0.157 0.000 1.139 15 T CB -0.485 68.509 68.868 0.210 0.000 0.867 15 T HN 0.158 nan 8.240 nan 0.000 0.454 16 L N 1.644 122.906 121.223 0.066 0.000 1.970 16 L HA 0.066 4.406 4.340 -0.001 0.000 0.212 16 L C 2.890 179.765 176.870 0.008 0.000 1.071 16 L CA 2.105 56.968 54.840 0.037 0.000 0.751 16 L CB -1.067 41.021 42.059 0.049 0.000 0.889 16 L HN 0.320 nan 8.230 nan 0.000 0.432 17 R N -0.575 119.925 120.500 0.001 0.000 2.097 17 R HA -0.241 4.099 4.340 -0.001 0.000 0.236 17 R C 2.027 178.285 176.300 -0.070 0.000 1.135 17 R CA 2.186 58.248 56.100 -0.062 0.000 0.934 17 R CB -0.441 29.835 30.300 -0.041 0.000 0.846 17 R HN 0.450 nan 8.270 nan 0.000 0.431 18 N N 0.544 119.231 118.700 -0.022 0.000 2.272 18 N HA -0.141 4.599 4.740 -0.001 0.000 0.185 18 N C 1.304 176.800 175.510 -0.023 0.000 1.014 18 N CA 1.363 54.402 53.050 -0.019 0.000 0.870 18 N CB -0.378 38.117 38.487 0.012 0.000 0.975 18 N HN 0.383 nan 8.380 nan 0.000 0.433 19 A N -0.381 122.430 122.820 -0.015 0.000 2.259 19 A HA 0.022 4.341 4.320 -0.001 0.000 0.212 19 A C 2.024 179.591 177.584 -0.029 0.000 1.178 19 A CA 1.028 53.057 52.037 -0.014 0.000 0.734 19 A CB -0.140 18.857 19.000 -0.004 0.000 0.774 19 A HN 0.136 nan 8.150 nan 0.000 0.481 20 R N -3.064 117.404 120.500 -0.053 0.000 2.591 20 R HA 0.250 4.590 4.340 -0.001 0.000 0.288 20 R C 1.038 177.289 176.300 -0.082 0.000 0.947 20 R CA 1.116 57.176 56.100 -0.067 0.000 1.085 20 R CB 0.092 30.338 30.300 -0.090 0.000 1.618 20 R HN 0.748 nan 8.270 nan 0.000 0.524 21 G N 0.745 109.492 108.800 -0.088 0.000 2.159 21 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.256 21 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.256 21 G C 0.282 175.115 174.900 -0.111 0.000 0.977 21 G CA 0.780 45.832 45.100 -0.079 0.000 0.652 21 G HN 0.591 nan 8.290 nan 0.000 0.531 22 T N -2.912 111.518 114.554 -0.207 0.000 2.852 22 T HA 0.752 5.102 4.350 -0.001 0.000 0.281 22 T C 1.604 176.152 174.700 -0.254 0.000 0.993 22 T CA 0.419 62.339 62.100 -0.301 0.000 0.933 22 T CB 1.699 70.117 68.868 -0.750 0.000 1.187 22 T HN 1.245 nan 8.240 nan 0.000 0.559 23 A N -0.317 122.392 122.820 -0.184 0.000 2.132 23 A HA 0.323 4.642 4.320 -0.001 0.000 0.213 23 A C 0.479 178.061 177.584 -0.003 0.000 1.154 23 A CA 0.031 52.048 52.037 -0.034 0.000 0.753 23 A CB -0.767 18.279 19.000 0.078 0.000 0.826 23 A HN 0.857 nan 8.150 nan 0.000 0.469 24 Y N -1.573 118.741 120.300 0.023 0.000 2.509 24 Y HA 0.747 5.297 4.550 -0.001 0.000 0.341 24 Y C -2.987 172.928 175.900 0.026 0.000 1.038 24 Y CA -4.107 54.008 58.100 0.025 0.000 1.089 24 Y CB 0.651 39.124 38.460 0.022 0.000 1.241 24 Y HN -0.125 nan 8.280 nan 0.000 0.468 25 P HA 0.033 nan 4.420 nan 0.000 0.275 25 P C -0.990 176.380 177.300 0.117 0.000 1.228 25 P CA -0.003 63.213 63.100 0.193 0.000 0.786 25 P CB 1.372 33.156 31.700 0.141 0.000 0.927 26 D N 3.035 123.509 120.400 0.123 0.000 2.317 26 D HA 0.202 4.842 4.640 -0.001 0.000 0.234 26 D C -1.597 174.747 176.300 0.074 0.000 1.112 26 D CA -2.410 51.644 54.000 0.090 0.000 0.840 26 D CB 1.045 41.906 40.800 0.102 0.000 1.078 26 D HN 0.058 nan 8.370 nan 0.000 0.486 27 P HA -0.168 nan 4.420 nan 0.000 0.217 27 P C 1.514 178.827 177.300 0.023 0.000 1.148 27 P CA 0.602 63.719 63.100 0.029 0.000 0.834 27 P CB 0.405 32.114 31.700 0.014 0.000 0.783 28 V N -0.311 119.626 119.914 0.038 0.000 2.490 28 V HA -0.267 3.853 4.120 -0.001 0.000 0.250 28 V C 2.619 178.786 176.094 0.122 0.000 1.061 28 V CA 1.922 64.242 62.300 0.034 0.000 1.064 28 V CB -1.139 30.732 31.823 0.080 0.000 0.670 28 V HN 0.244 nan 8.190 nan 0.000 0.461 29 Q N -0.079 119.816 119.800 0.159 0.000 2.096 29 Q HA -0.108 4.232 4.340 -0.001 0.000 0.197 29 Q C 2.292 178.397 176.000 0.175 0.000 0.964 29 Q CA 1.456 57.390 55.803 0.218 0.000 0.838 29 Q CB -0.230 28.593 28.738 0.142 0.000 0.906 29 Q HN 0.591 nan 8.270 nan 0.000 0.444 30 A N 0.907 123.785 122.820 0.098 0.000 1.940 30 A HA -0.137 4.183 4.320 -0.001 0.000 0.219 30 A C 2.249 179.861 177.584 0.047 0.000 1.176 30 A CA 1.682 53.759 52.037 0.067 0.000 0.631 30 A CB -0.877 18.148 19.000 0.041 0.000 0.814 30 A HN 0.555 nan 8.150 nan 0.000 0.446 31 A N -1.194 121.625 122.820 -0.001 0.000 1.898 31 A HA 0.023 4.342 4.320 -0.001 0.000 0.216 31 A C 1.996 179.543 177.584 -0.061 0.000 1.181 31 A CA 1.343 53.332 52.037 -0.080 0.000 0.620 31 A CB -0.709 18.177 19.000 -0.190 0.000 0.819 31 A HN 0.495 nan 8.150 nan 0.000 0.442 32 F N 0.096 120.051 119.950 0.008 0.000 2.102 32 F HA -0.136 4.391 4.527 -0.001 0.000 0.298 32 F C 2.239 178.042 175.800 0.006 0.000 1.105 32 F CA 1.400 59.404 58.000 0.006 0.000 1.239 32 F CB -0.301 38.703 39.000 0.007 0.000 0.991 32 F HN 0.117 nan 8.300 nan 0.000 0.474 33 I N -0.008 120.687 120.570 0.208 0.000 2.151 33 I HA -0.375 3.795 4.170 -0.001 0.000 0.243 33 I C 2.664 178.828 176.117 0.079 0.000 1.080 33 I CA 1.418 62.787 61.300 0.115 0.000 1.339 33 I CB -0.854 37.198 38.000 0.087 0.000 1.039 33 I HN 0.133 nan 8.210 nan 0.000 0.409 34 A N 0.366 123.222 122.820 0.060 0.000 1.898 34 A HA -0.195 4.124 4.320 -0.001 0.000 0.216 34 A C 2.164 179.766 177.584 0.030 0.000 1.181 34 A CA 1.462 53.520 52.037 0.035 0.000 0.620 34 A CB -0.592 18.418 19.000 0.016 0.000 0.819 34 A HN 0.455 nan 8.150 nan 0.000 0.442 35 E N -0.509 119.709 120.200 0.029 0.000 2.333 35 E HA -0.186 4.164 4.350 -0.001 0.000 0.198 35 E C 1.351 177.976 176.600 0.042 0.000 1.007 35 E CA 1.053 57.466 56.400 0.023 0.000 0.845 35 E CB -0.089 29.616 29.700 0.008 0.000 0.766 35 E HN 0.727 nan 8.360 nan 0.000 0.507 36 Q N -1.073 118.763 119.800 0.060 0.000 2.198 36 Q HA 0.243 4.583 4.340 -0.001 0.000 0.209 36 Q C 0.587 176.611 176.000 0.039 0.000 0.848 36 Q CA -0.093 55.743 55.803 0.054 0.000 0.974 36 Q CB 1.281 30.061 28.738 0.070 0.000 1.115 36 Q HN 0.100 nan 8.270 nan 0.000 0.494 37 A N -0.784 122.057 122.820 0.035 0.000 2.603 37 A HA 0.584 4.903 4.320 -0.001 0.000 0.277 37 A C 1.027 178.626 177.584 0.025 0.000 1.158 37 A CA 0.339 52.394 52.037 0.030 0.000 0.962 37 A CB 0.487 19.508 19.000 0.035 0.000 1.189 37 A HN 0.296 nan 8.150 nan 0.000 0.552 38 G N -1.559 107.253 108.800 0.019 0.000 2.260 38 G HA2 0.241 4.201 3.960 -0.001 0.000 0.179 38 G HA3 0.241 4.201 3.960 -0.001 0.000 0.179 38 G C 0.420 175.322 174.900 0.004 0.000 1.002 38 G CA -0.055 45.052 45.100 0.011 0.000 0.677 38 G HN 1.526 nan 8.290 nan 0.000 0.486 39 A N 0.665 123.488 122.820 0.006 0.000 2.409 39 A HA 0.592 4.911 4.320 -0.001 0.000 0.262 39 A C 0.903 178.485 177.584 -0.003 0.000 1.113 39 A CA 0.582 52.617 52.037 -0.002 0.000 0.790 39 A CB 0.366 19.364 19.000 -0.003 0.000 1.046 39 A HN 0.164 nan 8.150 nan 0.000 0.496 40 D N 1.568 121.965 120.400 -0.005 0.000 2.366 40 D HA 0.211 4.851 4.640 -0.001 0.000 0.205 40 D C 0.800 177.103 176.300 0.006 0.000 1.022 40 D CA 1.360 55.359 54.000 -0.001 0.000 0.868 40 D CB 0.676 41.475 40.800 -0.002 0.000 0.953 40 D HN 0.699 nan 8.370 nan 0.000 0.514 41 G N 0.159 108.965 108.800 0.010 0.000 2.677 41 G HA2 0.503 4.462 3.960 -0.001 0.000 0.291 41 G HA3 0.503 4.462 3.960 -0.001 0.000 0.291 41 G C -1.565 173.338 174.900 0.005 0.000 1.435 41 G CA -0.511 44.602 45.100 0.022 0.000 0.826 41 G HN -0.107 nan 8.290 nan 0.000 0.491 42 I N 1.071 121.640 120.570 -0.000 0.000 2.465 42 I HA 0.465 4.634 4.170 -0.001 0.000 0.291 42 I C -0.044 176.072 176.117 -0.003 0.000 1.014 42 I CA -0.480 60.810 61.300 -0.017 0.000 1.093 42 I CB 1.704 39.677 38.000 -0.045 0.000 1.267 42 I HN 0.360 nan 8.210 nan 0.000 0.431 43 T N 5.629 120.174 114.554 -0.014 0.000 2.895 43 T HA 0.733 5.082 4.350 -0.001 0.000 0.283 43 T C -0.240 174.447 174.700 -0.020 0.000 1.014 43 T CA -0.586 61.508 62.100 -0.010 0.000 1.037 43 T CB 2.284 71.137 68.868 -0.026 0.000 1.006 43 T HN 0.476 nan 8.240 nan 0.000 0.468 44 V N -0.004 119.913 119.914 0.005 0.000 2.851 44 V HA 0.494 4.613 4.120 -0.001 0.000 0.307 44 V C -0.987 175.170 176.094 0.105 0.000 1.129 44 V CA -0.991 61.322 62.300 0.023 0.000 0.932 44 V CB 1.774 33.611 31.823 0.023 0.000 1.024 44 V HN 1.069 nan 8.190 nan 0.000 0.426 45 H N 5.379 124.456 119.070 0.013 0.000 2.623 45 H HA 0.457 5.012 4.556 -0.001 0.000 0.299 45 H C -0.832 174.573 175.328 0.128 0.000 1.052 45 H CA -0.943 55.142 56.048 0.063 0.000 1.231 45 H CB 1.549 31.355 29.762 0.074 0.000 1.389 45 H HN 0.771 nan 8.280 nan 0.000 0.469 46 L N 7.378 128.710 121.223 0.182 0.000 2.387 46 L HA 0.231 4.571 4.340 -0.001 0.000 0.267 46 L C 0.070 176.880 176.870 -0.101 0.000 1.197 46 L CA 0.082 54.935 54.840 0.022 0.000 1.070 46 L CB -0.507 41.581 42.059 0.047 0.000 1.349 46 L HN 0.769 nan 8.230 nan 0.000 0.422 47 R N 1.398 121.687 120.500 -0.352 0.000 2.774 47 R HA -0.046 4.294 4.340 -0.001 0.000 0.269 47 R C 1.133 177.320 176.300 -0.187 0.000 1.068 47 R CA -0.066 55.806 56.100 -0.381 0.000 1.180 47 R CB 0.830 30.794 30.300 -0.560 0.000 1.077 47 R HN 0.527 nan 8.270 nan 0.000 0.513 48 E N 1.003 121.126 120.200 -0.129 0.000 2.110 48 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 48 E C 0.429 176.977 176.600 -0.087 0.000 0.988 48 E CA 1.629 57.982 56.400 -0.078 0.000 0.804 48 E CB 0.142 29.812 29.700 -0.050 0.000 0.745 48 E HN 0.611 nan 8.360 nan 0.000 0.458 49 D N -0.161 120.170 120.400 -0.115 0.000 2.336 49 D HA -0.048 4.591 4.640 -0.001 0.000 0.228 49 D C -0.184 176.039 176.300 -0.128 0.000 1.120 49 D CA -0.176 53.763 54.000 -0.103 0.000 0.839 49 D CB -0.106 40.637 40.800 -0.096 0.000 0.932 49 D HN -0.035 nan 8.370 nan 0.000 0.509 50 R N 1.013 121.421 120.500 -0.154 0.000 3.211 50 R HA -0.256 4.083 4.340 -0.001 0.000 0.240 50 R C 1.244 177.439 176.300 -0.175 0.000 0.915 50 R CA 0.936 56.942 56.100 -0.158 0.000 0.621 50 R CB -2.393 27.857 30.300 -0.085 0.000 1.008 50 R HN 0.650 nan 8.270 nan 0.000 0.471 51 R N -0.337 120.000 120.500 -0.272 0.000 2.120 51 R HA -0.181 4.158 4.340 -0.001 0.000 0.234 51 R C 1.293 177.513 176.300 -0.133 0.000 1.123 51 R CA 2.137 58.111 56.100 -0.208 0.000 0.975 51 R CB -0.152 30.016 30.300 -0.221 0.000 0.866 51 R HN 0.712 nan 8.270 nan 0.000 0.446 52 H N -1.055 117.994 119.070 -0.034 0.000 4.643 52 H HA 0.379 4.934 4.556 -0.001 0.000 0.109 52 H C 0.310 175.624 175.328 -0.024 0.000 1.249 52 H CA -0.801 55.241 56.048 -0.010 0.000 0.820 52 H CB -0.365 29.413 29.762 0.027 0.000 1.474 52 H HN -0.135 nan 8.280 nan 0.000 0.233 53 I N 3.646 124.472 120.570 0.425 0.000 2.775 53 I HA 0.083 4.253 4.170 -0.001 0.000 0.290 53 I C 0.759 176.913 176.117 0.063 0.000 1.203 53 I CA 0.847 62.257 61.300 0.183 0.000 1.433 53 I CB 0.152 38.260 38.000 0.180 0.000 1.354 53 I HN 0.825 nan 8.210 nan 0.000 0.579 54 T N 1.392 115.966 114.554 0.034 0.000 2.910 54 T HA 0.344 4.694 4.350 -0.001 0.000 0.287 54 T C 0.802 175.506 174.700 0.006 0.000 1.050 54 T CA -0.783 61.321 62.100 0.006 0.000 1.011 54 T CB 1.880 70.749 68.868 0.001 0.000 1.195 54 T HN 0.499 nan 8.240 nan 0.000 0.540 55 D N -0.210 120.189 120.400 -0.002 0.000 2.182 55 D HA -0.128 4.511 4.640 -0.001 0.000 0.201 55 D C 2.004 178.306 176.300 0.003 0.000 0.986 55 D CA 0.909 54.908 54.000 -0.000 0.000 0.847 55 D CB -0.016 40.782 40.800 -0.004 0.000 0.942 55 D HN 0.515 nan 8.370 nan 0.000 0.467 56 R N 1.007 121.509 120.500 0.004 0.000 2.070 56 R HA -0.148 4.191 4.340 -0.001 0.000 0.233 56 R C 1.493 177.798 176.300 0.009 0.000 1.137 56 R CA 1.456 57.561 56.100 0.007 0.000 0.945 56 R CB -0.075 30.231 30.300 0.009 0.000 0.845 56 R HN 0.006 nan 8.270 nan 0.000 0.430 57 D N 0.189 120.596 120.400 0.011 0.000 2.127 57 D HA -0.171 4.469 4.640 -0.001 0.000 0.190 57 D C 1.991 178.293 176.300 0.003 0.000 1.000 57 D CA 1.624 55.630 54.000 0.010 0.000 0.839 57 D CB -0.417 40.394 40.800 0.018 0.000 0.955 57 D HN 0.106 nan 8.370 nan 0.000 0.446 58 V N 0.757 120.674 119.914 0.006 0.000 2.343 58 V HA -0.235 3.885 4.120 -0.001 0.000 0.247 58 V C 2.560 178.652 176.094 -0.002 0.000 1.051 58 V CA 1.809 64.111 62.300 0.003 0.000 1.036 58 V CB -0.474 31.355 31.823 0.009 0.000 0.654 58 V HN 0.153 nan 8.190 nan 0.000 0.451 59 R N -0.082 120.419 120.500 0.001 0.000 2.075 59 R HA -0.100 4.239 4.340 -0.001 0.000 0.232 59 R C 2.186 178.486 176.300 -0.001 0.000 1.126 59 R CA 1.733 57.833 56.100 0.000 0.000 0.963 59 R CB -0.201 30.101 30.300 0.003 0.000 0.858 59 R HN 0.489 nan 8.270 nan 0.000 0.435 60 I N 0.320 120.890 120.570 0.001 0.000 2.339 60 I HA -0.208 3.962 4.170 -0.001 0.000 0.245 60 I C 1.962 178.068 176.117 -0.020 0.000 1.096 60 I CA 0.340 61.642 61.300 0.002 0.000 1.408 60 I CB -0.221 37.788 38.000 0.015 0.000 1.092 60 I HN 0.184 nan 8.210 nan 0.000 0.423 61 L N 0.914 122.118 121.223 -0.032 0.000 2.081 61 L HA -0.238 4.102 4.340 -0.001 0.000 0.212 61 L C 2.654 179.483 176.870 -0.069 0.000 1.080 61 L CA 1.792 56.590 54.840 -0.069 0.000 0.754 61 L CB -1.364 40.661 42.059 -0.057 0.000 0.893 61 L HN 0.279 nan 8.230 nan 0.000 0.433 62 R N 0.349 120.825 120.500 -0.039 0.000 2.120 62 R HA -0.161 4.179 4.340 -0.001 0.000 0.234 62 R C 2.082 178.363 176.300 -0.032 0.000 1.123 62 R CA 1.373 57.454 56.100 -0.032 0.000 0.975 62 R CB -0.137 30.153 30.300 -0.017 0.000 0.866 62 R HN 0.473 nan 8.270 nan 0.000 0.446 63 Q N -1.436 118.350 119.800 -0.024 0.000 2.360 63 Q HA 0.064 4.404 4.340 -0.001 0.000 0.202 63 Q C 0.708 176.701 176.000 -0.012 0.000 0.915 63 Q CA 1.182 56.979 55.803 -0.010 0.000 0.943 63 Q CB 0.934 29.676 28.738 0.007 0.000 1.064 63 Q HN 0.508 nan 8.270 nan 0.000 0.511 64 T N -3.295 111.223 114.554 -0.061 0.000 2.955 64 T HA 0.259 4.609 4.350 -0.001 0.000 0.251 64 T C 0.671 175.202 174.700 -0.282 0.000 1.002 64 T CA -0.376 61.656 62.100 -0.114 0.000 0.970 64 T CB 0.132 68.923 68.868 -0.129 0.000 1.091 64 T HN -0.026 nan 8.240 nan 0.000 0.495 65 L N 2.422 123.507 121.223 -0.231 0.000 2.514 65 L HA 0.229 4.568 4.340 -0.001 0.000 0.280 65 L C 1.394 178.181 176.870 -0.139 0.000 1.223 65 L CA 0.252 54.954 54.840 -0.229 0.000 0.864 65 L CB 0.440 42.414 42.059 -0.143 0.000 1.118 65 L HN 0.188 nan 8.230 nan 0.000 0.494 66 D N -0.802 119.531 120.400 -0.112 0.000 2.423 66 D HA -0.035 4.604 4.640 -0.001 0.000 0.208 66 D C 1.210 177.486 176.300 -0.040 0.000 1.068 66 D CA 0.778 54.758 54.000 -0.033 0.000 0.860 66 D CB 0.532 41.351 40.800 0.032 0.000 0.992 66 D HN 0.731 nan 8.370 nan 0.000 0.504 67 T N -2.246 112.272 114.554 -0.061 0.000 2.437 67 T HA 0.516 4.866 4.350 -0.001 0.000 0.186 67 T C 0.042 174.681 174.700 -0.101 0.000 0.692 67 T CA -0.387 61.672 62.100 -0.069 0.000 1.890 67 T CB 0.429 69.267 68.868 -0.050 0.000 3.035 67 T HN 0.044 nan 8.240 nan 0.000 0.386 68 R N -0.375 120.066 120.500 -0.097 0.000 2.764 68 R HA 0.698 5.038 4.340 -0.001 0.000 0.270 68 R C -1.028 175.258 176.300 -0.024 0.000 1.014 68 R CA -0.952 55.086 56.100 -0.103 0.000 0.904 68 R CB 0.754 30.892 30.300 -0.271 0.000 1.236 68 R HN 0.708 nan 8.270 nan 0.000 0.466 69 M N 1.626 121.227 119.600 0.001 0.000 2.264 69 M HA 0.447 4.927 4.480 -0.001 0.000 0.352 69 M C -0.972 175.390 176.300 0.103 0.000 1.173 69 M CA -0.454 54.865 55.300 0.033 0.000 1.075 69 M CB 1.353 33.959 32.600 0.009 0.000 1.621 69 M HN 0.746 nan 8.290 nan 0.000 0.457 70 N N 5.428 124.195 118.700 0.112 0.000 2.569 70 N HA 0.310 5.049 4.740 -0.001 0.000 0.254 70 N C -1.926 173.624 175.510 0.068 0.000 1.004 70 N CA -0.377 52.761 53.050 0.148 0.000 0.904 70 N CB 0.902 39.465 38.487 0.127 0.000 1.165 70 N HN 0.837 nan 8.380 nan 0.000 0.513 71 L N 2.432 123.693 121.223 0.063 0.000 2.325 71 L HA 0.291 4.631 4.340 -0.001 0.000 0.284 71 L C 0.111 176.996 176.870 0.025 0.000 1.089 71 L CA -0.198 54.669 54.840 0.044 0.000 0.836 71 L CB 0.392 42.475 42.059 0.041 0.000 1.184 71 L HN 0.521 nan 8.230 nan 0.000 0.444 72 E N 6.387 126.595 120.200 0.014 0.000 2.249 72 E HA 0.522 4.871 4.350 -0.001 0.000 0.280 72 E C -0.555 176.063 176.600 0.029 0.000 1.016 72 E CA -0.281 56.065 56.400 -0.090 0.000 0.830 72 E CB 1.450 30.989 29.700 -0.269 0.000 1.081 72 E HN 0.515 nan 8.360 nan 0.000 0.395 73 M N -0.043 119.540 119.600 -0.028 0.000 2.643 73 M HA 0.631 5.111 4.480 -0.001 0.000 0.276 73 M C -1.469 174.853 176.300 0.037 0.000 1.200 73 M CA -1.080 54.273 55.300 0.088 0.000 0.863 73 M CB 1.336 33.979 32.600 0.072 0.000 1.711 73 M HN 0.377 nan 8.290 nan 0.000 0.492 74 A N 1.172 124.038 122.820 0.078 0.000 2.304 74 A HA 0.651 4.971 4.320 -0.001 0.000 0.271 74 A C -0.097 177.506 177.584 0.031 0.000 1.091 74 A CA -0.678 51.386 52.037 0.046 0.000 0.812 74 A CB 0.572 19.604 19.000 0.053 0.000 1.056 74 A HN 0.737 nan 8.150 nan 0.000 0.489 75 V N 2.642 122.571 119.914 0.025 0.000 2.313 75 V HA 0.396 4.515 4.120 -0.001 0.000 0.252 75 V C 0.675 176.780 176.094 0.018 0.000 1.112 75 V CA 0.556 62.868 62.300 0.021 0.000 0.984 75 V CB -0.867 30.969 31.823 0.021 0.000 1.157 75 V HN 1.088 nan 8.190 nan 0.000 0.493 76 T N -0.119 114.445 114.554 0.016 0.000 2.838 76 T HA 0.498 4.847 4.350 -0.001 0.000 0.292 76 T C 0.647 175.353 174.700 0.010 0.000 1.113 76 T CA -0.427 61.680 62.100 0.012 0.000 1.008 76 T CB 2.331 71.205 68.868 0.011 0.000 1.259 76 T HN 0.307 nan 8.240 nan 0.000 0.520 77 E N 0.449 120.653 120.200 0.007 0.000 2.072 77 E HA -0.114 4.236 4.350 -0.001 0.000 0.190 77 E C 1.837 178.440 176.600 0.005 0.000 0.982 77 E CA 1.944 58.347 56.400 0.005 0.000 0.803 77 E CB -0.337 29.365 29.700 0.004 0.000 0.755 77 E HN 0.798 nan 8.360 nan 0.000 0.453 78 E N -0.556 119.646 120.200 0.004 0.000 2.033 78 E HA -0.250 4.099 4.350 -0.001 0.000 0.199 78 E C 1.880 178.483 176.600 0.005 0.000 1.011 78 E CA 1.877 58.279 56.400 0.002 0.000 0.815 78 E CB -0.110 29.590 29.700 -0.000 0.000 0.755 78 E HN 0.247 nan 8.360 nan 0.000 0.451 79 M N 0.433 120.038 119.600 0.009 0.000 2.067 79 M HA -0.143 4.336 4.480 -0.001 0.000 0.260 79 M C 2.578 178.886 176.300 0.013 0.000 1.069 79 M CA 1.257 56.565 55.300 0.014 0.000 1.117 79 M CB -1.175 31.439 32.600 0.023 0.000 1.334 79 M HN 0.244 nan 8.290 nan 0.000 0.407 80 L N -0.076 121.154 121.223 0.011 0.000 1.990 80 L HA -0.250 4.090 4.340 -0.001 0.000 0.213 80 L C 2.743 179.616 176.870 0.006 0.000 1.072 80 L CA 1.554 56.400 54.840 0.009 0.000 0.755 80 L CB -0.944 41.120 42.059 0.008 0.000 0.889 80 L HN 0.316 nan 8.230 nan 0.000 0.432 81 A N 0.189 123.012 122.820 0.004 0.000 1.873 81 A HA -0.256 4.064 4.320 -0.001 0.000 0.218 81 A C 2.193 179.778 177.584 0.002 0.000 1.193 81 A CA 2.101 54.139 52.037 0.002 0.000 0.629 81 A CB -0.846 18.155 19.000 0.002 0.000 0.826 81 A HN 0.403 nan 8.150 nan 0.000 0.447 82 I N -0.500 120.072 120.570 0.003 0.000 2.179 82 I HA -0.285 3.885 4.170 -0.001 0.000 0.242 82 I C 3.018 179.137 176.117 0.003 0.000 1.088 82 I CA 1.017 62.319 61.300 0.003 0.000 1.357 82 I CB -0.424 37.579 38.000 0.006 0.000 1.051 82 I HN 0.389 nan 8.210 nan 0.000 0.409 83 A N 0.547 123.370 122.820 0.006 0.000 1.892 83 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 83 A C 2.430 180.012 177.584 -0.003 0.000 1.188 83 A CA 2.068 54.107 52.037 0.004 0.000 0.631 83 A CB -1.117 17.888 19.000 0.008 0.000 0.822 83 A HN 0.247 nan 8.150 nan 0.000 0.447 84 V N 0.037 119.949 119.914 -0.004 0.000 2.332 84 V HA -0.238 3.882 4.120 -0.001 0.000 0.248 84 V C 2.693 178.781 176.094 -0.009 0.000 1.055 84 V CA 2.302 64.597 62.300 -0.008 0.000 1.038 84 V CB -0.637 31.183 31.823 -0.005 0.000 0.651 84 V HN 0.582 nan 8.190 nan 0.000 0.450 85 E N 0.125 120.321 120.200 -0.006 0.000 2.046 85 E HA -0.140 4.209 4.350 -0.001 0.000 0.190 85 E C 2.353 178.949 176.600 -0.007 0.000 0.982 85 E CA 1.724 58.120 56.400 -0.005 0.000 0.800 85 E CB -0.308 29.390 29.700 -0.003 0.000 0.756 85 E HN 0.591 nan 8.360 nan 0.000 0.449 86 T N 0.746 115.296 114.554 -0.005 0.000 2.881 86 T HA -0.126 4.224 4.350 -0.001 0.000 0.270 86 T C 0.636 175.330 174.700 -0.011 0.000 1.068 86 T CA 0.966 63.063 62.100 -0.006 0.000 1.131 86 T CB -0.076 68.791 68.868 -0.001 0.000 0.871 86 T HN 0.076 nan 8.240 nan 0.000 0.479 87 K N 0.989 121.379 120.400 -0.016 0.000 3.257 87 K HA -0.113 4.207 4.320 -0.001 0.000 0.270 87 K C -2.685 173.895 176.600 -0.033 0.000 0.984 87 K CA 0.229 56.499 56.287 -0.028 0.000 0.739 87 K CB -0.949 31.535 32.500 -0.027 0.000 1.351 87 K HN 0.369 nan 8.250 nan 0.000 0.463 88 P HA 0.013 nan 4.420 nan 0.000 0.274 88 P C 0.410 177.670 177.300 -0.066 0.000 1.231 88 P CA -0.142 62.946 63.100 -0.019 0.000 0.790 88 P CB 1.086 32.789 31.700 0.006 0.000 0.951 89 H N 1.783 120.744 119.070 -0.183 0.000 2.319 89 H HA 0.011 4.566 4.556 -0.001 0.000 0.299 89 H C 0.124 175.145 175.328 -0.511 0.000 1.092 89 H CA 1.784 57.595 56.048 -0.396 0.000 1.302 89 H CB -0.193 29.235 29.762 -0.557 0.000 1.373 89 H HN 0.332 nan 8.280 nan 0.000 0.497 90 F N -1.906 118.051 119.950 0.011 0.000 2.598 90 F HA 0.457 4.984 4.527 -0.001 0.000 0.327 90 F C -0.626 175.133 175.800 -0.068 0.000 1.057 90 F CA -1.046 56.905 58.000 -0.081 0.000 0.957 90 F CB 1.730 40.666 39.000 -0.106 0.000 1.278 90 F HN -0.074 nan 8.300 nan 0.000 0.484 91 C N 1.495 120.890 119.300 0.157 0.000 2.608 91 C HA 0.582 5.041 4.460 -0.001 0.000 0.325 91 C C -1.114 173.895 174.990 0.031 0.000 1.147 91 C CA -1.021 58.037 59.018 0.066 0.000 1.359 91 C CB 0.547 28.312 27.740 0.042 0.000 1.912 91 C HN 0.908 nan 8.230 nan 0.000 0.466 92 C N 7.460 126.760 119.300 0.001 0.000 2.291 92 C HA 0.572 5.032 4.460 -0.001 0.000 0.322 92 C C -0.258 174.717 174.990 -0.025 0.000 1.205 92 C CA -0.604 58.404 59.018 -0.015 0.000 1.495 92 C CB -0.949 26.763 27.740 -0.047 0.000 2.127 92 C HN 0.843 nan 8.230 nan 0.000 0.452 93 L N 6.567 127.799 121.223 0.014 0.000 2.361 93 L HA 0.497 4.836 4.340 -0.001 0.000 0.278 93 L C 0.216 177.098 176.870 0.020 0.000 1.113 93 L CA 0.133 54.981 54.840 0.014 0.000 0.849 93 L CB 0.559 42.638 42.059 0.034 0.000 1.155 93 L HN 0.384 nan 8.230 nan 0.000 0.452 94 V N 5.253 125.140 119.914 -0.045 0.000 3.040 94 V HA 0.536 4.656 4.120 -0.001 0.000 0.312 94 V C -2.315 173.758 176.094 -0.035 0.000 1.115 94 V CA -1.848 60.399 62.300 -0.089 0.000 0.998 94 V CB 3.188 34.777 31.823 -0.391 0.000 1.042 94 V HN 0.559 nan 8.190 nan 0.000 0.433 95 P HA 0.440 nan 4.420 nan 0.000 0.286 95 P C -0.284 177.025 177.300 0.015 0.000 1.269 95 P CA -0.057 63.056 63.100 0.022 0.000 0.787 95 P CB 1.008 32.739 31.700 0.052 0.000 0.920 96 E N 1.091 121.311 120.200 0.034 0.000 2.453 96 E HA 0.114 4.464 4.350 -0.001 0.000 0.211 96 E C 0.654 177.270 176.600 0.027 0.000 0.897 96 E CA 0.183 56.609 56.400 0.044 0.000 1.063 96 E CB 0.568 30.301 29.700 0.055 0.000 1.080 96 E HN 0.343 nan 8.360 nan 0.000 0.512 97 K N 0.589 121.004 120.400 0.024 0.000 2.166 97 K HA 0.624 4.943 4.320 -0.001 0.000 0.245 97 K C 0.774 177.388 176.600 0.023 0.000 0.967 97 K CA 0.204 56.503 56.287 0.019 0.000 0.863 97 K CB 0.302 32.812 32.500 0.016 0.000 1.107 97 K HN 0.052 nan 8.250 nan 0.000 0.436 98 R N 0.163 120.675 120.500 0.021 0.000 2.120 98 R HA -0.018 4.322 4.340 -0.001 0.000 0.234 98 R C 2.536 178.849 176.300 0.023 0.000 1.123 98 R CA 2.537 58.651 56.100 0.023 0.000 0.975 98 R CB -1.542 28.770 30.300 0.019 0.000 0.866 98 R HN 1.154 nan 8.270 nan 0.000 0.446 99 Q N 1.343 121.155 119.800 0.019 0.000 2.482 99 Q HA 0.038 4.377 4.340 -0.001 0.000 0.209 99 Q C 1.394 177.406 176.000 0.021 0.000 0.961 99 Q CA 1.243 57.057 55.803 0.018 0.000 0.945 99 Q CB -0.412 28.334 28.738 0.014 0.000 1.012 99 Q HN 0.982 nan 8.270 nan 0.000 0.515 100 E N -2.142 118.073 120.200 0.025 0.000 2.601 100 E HA 0.410 4.760 4.350 -0.001 0.000 0.219 100 E C -0.124 176.499 176.600 0.038 0.000 0.964 100 E CA -0.016 56.402 56.400 0.029 0.000 1.050 100 E CB 0.835 30.552 29.700 0.028 0.000 1.068 100 E HN 0.207 nan 8.360 nan 0.000 0.496 101 V N 2.174 122.112 119.914 0.040 0.000 2.628 101 V HA 0.323 4.443 4.120 -0.001 0.000 0.306 101 V C 0.359 176.481 176.094 0.047 0.000 1.045 101 V CA -0.182 62.151 62.300 0.054 0.000 0.905 101 V CB 1.828 33.687 31.823 0.059 0.000 0.997 101 V HN 0.443 nan 8.190 nan 0.000 0.436 102 T N 2.627 117.212 114.554 0.050 0.000 2.889 102 T HA 0.297 4.647 4.350 -0.001 0.000 0.340 102 T C 1.312 176.036 174.700 0.040 0.000 1.145 102 T CA 0.641 62.763 62.100 0.037 0.000 0.986 102 T CB 0.058 68.942 68.868 0.027 0.000 1.461 102 T HN 1.052 nan 8.240 nan 0.000 0.541 103 T N -1.495 113.076 114.554 0.028 0.000 3.055 103 T HA 0.124 4.473 4.350 -0.001 0.000 0.265 103 T C 1.591 176.309 174.700 0.031 0.000 1.111 103 T CA 1.354 63.469 62.100 0.025 0.000 1.118 103 T CB -0.517 68.359 68.868 0.013 0.000 0.909 103 T HN 0.805 nan 8.240 nan 0.000 0.501 104 E N -1.077 119.144 120.200 0.035 0.000 2.447 104 E HA 0.349 4.698 4.350 -0.001 0.000 0.204 104 E C 1.541 178.207 176.600 0.110 0.000 0.977 104 E CA 0.756 57.175 56.400 0.032 0.000 0.950 104 E CB 0.238 29.928 29.700 -0.017 0.000 0.975 104 E HN 0.464 nan 8.360 nan 0.000 0.496 105 G N 0.481 109.375 108.800 0.157 0.000 3.134 105 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.195 105 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.195 105 G C 0.657 175.708 174.900 0.252 0.000 1.054 105 G CA -0.224 45.036 45.100 0.266 0.000 0.828 105 G HN 0.470 nan 8.290 nan 0.000 0.462 106 G N 0.876 109.788 108.800 0.187 0.000 2.720 106 G HA2 0.393 4.352 3.960 -0.001 0.000 0.237 106 G HA3 0.393 4.352 3.960 -0.001 0.000 0.237 106 G C 0.398 175.348 174.900 0.083 0.000 1.239 106 G CA 0.163 45.272 45.100 0.015 0.000 0.847 106 G HN 0.860 nan 8.290 nan 0.000 0.593 107 L N 0.794 122.071 121.223 0.091 0.000 2.410 107 L HA 0.139 4.478 4.340 -0.001 0.000 0.273 107 L C -0.210 176.685 176.870 0.043 0.000 1.152 107 L CA -0.180 54.715 54.840 0.091 0.000 0.855 107 L CB 1.025 43.149 42.059 0.109 0.000 1.129 107 L HN 0.486 nan 8.230 nan 0.000 0.463 108 D N 4.178 124.601 120.400 0.040 0.000 2.435 108 D HA 0.114 4.754 4.640 -0.001 0.000 0.230 108 D C 0.864 177.178 176.300 0.023 0.000 1.215 108 D CA -0.196 53.820 54.000 0.026 0.000 0.947 108 D CB 0.729 41.544 40.800 0.025 0.000 1.048 108 D HN 0.368 nan 8.370 nan 0.000 0.512 109 V N 3.624 123.549 119.914 0.019 0.000 2.500 109 V HA -0.041 4.079 4.120 -0.001 0.000 0.243 109 V C 2.480 178.583 176.094 0.016 0.000 1.039 109 V CA 1.295 63.606 62.300 0.019 0.000 1.053 109 V CB -0.600 31.234 31.823 0.018 0.000 0.695 109 V HN 0.597 nan 8.190 nan 0.000 0.463 110 A N 0.922 123.751 122.820 0.015 0.000 1.948 110 A HA -0.137 4.183 4.320 -0.001 0.000 0.220 110 A C 2.100 179.691 177.584 0.013 0.000 1.177 110 A CA 2.068 54.114 52.037 0.014 0.000 0.636 110 A CB -0.922 18.086 19.000 0.013 0.000 0.815 110 A HN 0.589 nan 8.150 nan 0.000 0.449 111 G N -1.821 106.987 108.800 0.013 0.000 3.371 111 G HA2 0.387 4.347 3.960 -0.001 0.000 0.248 111 G HA3 0.387 4.347 3.960 -0.001 0.000 0.248 111 G C 0.442 175.349 174.900 0.013 0.000 1.161 111 G CA 0.170 45.277 45.100 0.012 0.000 0.796 111 G HN 0.577 nan 8.290 nan 0.000 0.539 112 Q N -0.351 119.457 119.800 0.014 0.000 2.155 112 Q HA 0.164 4.503 4.340 -0.001 0.000 0.278 112 Q C 1.258 177.265 176.000 0.013 0.000 0.851 112 Q CA -0.470 55.341 55.803 0.013 0.000 1.052 112 Q CB 0.449 29.197 28.738 0.016 0.000 1.307 112 Q HN 0.289 nan 8.270 nan 0.000 0.403 113 R N 0.613 121.120 120.500 0.012 0.000 2.117 113 R HA -0.177 4.163 4.340 -0.001 0.000 0.243 113 R C 0.846 177.152 176.300 0.010 0.000 1.143 113 R CA 1.622 57.729 56.100 0.011 0.000 0.968 113 R CB -0.019 30.287 30.300 0.009 0.000 0.863 113 R HN 0.306 nan 8.270 nan 0.000 0.444 114 D N 0.550 120.955 120.400 0.009 0.000 2.097 114 D HA -0.135 4.504 4.640 -0.001 0.000 0.197 114 D C 1.774 178.079 176.300 0.009 0.000 0.984 114 D CA 1.008 55.013 54.000 0.008 0.000 0.826 114 D CB -0.137 40.667 40.800 0.007 0.000 0.973 114 D HN 0.186 nan 8.370 nan 0.000 0.460 115 K N 0.120 120.526 120.400 0.010 0.000 2.032 115 K HA -0.138 4.182 4.320 -0.001 0.000 0.209 115 K C 1.972 178.580 176.600 0.013 0.000 1.048 115 K CA 1.053 57.347 56.287 0.011 0.000 0.927 115 K CB 0.066 32.573 32.500 0.013 0.000 0.712 115 K HN -0.045 nan 8.250 nan 0.000 0.441 116 M N 0.532 120.141 119.600 0.015 0.000 2.156 116 M HA -0.085 4.394 4.480 -0.001 0.000 0.264 116 M C 2.183 178.492 176.300 0.015 0.000 1.067 116 M CA 1.361 56.672 55.300 0.017 0.000 1.131 116 M CB -1.134 31.478 32.600 0.019 0.000 1.368 116 M HN 0.199 nan 8.290 nan 0.000 0.416 117 R N 0.502 121.009 120.500 0.012 0.000 2.091 117 R HA -0.196 4.143 4.340 -0.001 0.000 0.238 117 R C 1.524 177.830 176.300 0.009 0.000 1.136 117 R CA 1.911 58.016 56.100 0.010 0.000 0.959 117 R CB -0.086 30.218 30.300 0.007 0.000 0.856 117 R HN 0.272 nan 8.270 nan 0.000 0.437 118 D N -0.031 120.374 120.400 0.009 0.000 2.117 118 D HA -0.078 4.562 4.640 -0.001 0.000 0.198 118 D C 1.739 178.045 176.300 0.009 0.000 0.982 118 D CA 1.431 55.435 54.000 0.008 0.000 0.828 118 D CB -0.302 40.502 40.800 0.007 0.000 0.967 118 D HN 0.349 nan 8.370 nan 0.000 0.464 119 A N 0.466 123.293 122.820 0.012 0.000 1.859 119 A HA -0.250 4.069 4.320 -0.001 0.000 0.217 119 A C 2.556 180.149 177.584 0.014 0.000 1.198 119 A CA 1.792 53.837 52.037 0.013 0.000 0.629 119 A CB -1.184 17.827 19.000 0.017 0.000 0.830 119 A HN 0.383 nan 8.150 nan 0.000 0.446 120 C N -0.623 118.688 119.300 0.017 0.000 2.393 120 C HA -0.148 4.312 4.460 -0.001 0.000 0.276 120 C C 2.759 177.757 174.990 0.014 0.000 1.215 120 C CA 1.513 60.543 59.018 0.020 0.000 1.743 120 C CB -1.116 26.637 27.740 0.022 0.000 2.044 120 C HN 0.749 nan 8.230 nan 0.000 0.464 121 K N 0.653 121.059 120.400 0.009 0.000 2.097 121 K HA -0.202 4.118 4.320 -0.001 0.000 0.206 121 K C 2.373 178.974 176.600 0.003 0.000 1.049 121 K CA 1.447 57.737 56.287 0.005 0.000 0.933 121 K CB -0.283 32.219 32.500 0.004 0.000 0.717 121 K HN 0.469 nan 8.250 nan 0.000 0.442 122 R N 0.580 121.082 120.500 0.004 0.000 2.062 122 R HA -0.066 4.274 4.340 -0.001 0.000 0.231 122 R C 2.392 178.692 176.300 -0.001 0.000 1.136 122 R CA 1.276 57.376 56.100 0.001 0.000 0.948 122 R CB -0.227 30.075 30.300 0.003 0.000 0.845 122 R HN 0.193 nan 8.270 nan 0.000 0.430 123 L N 0.292 121.516 121.223 0.002 0.000 2.027 123 L HA -0.089 4.251 4.340 -0.001 0.000 0.206 123 L C 2.732 179.597 176.870 -0.009 0.000 1.074 123 L CA 1.265 56.104 54.840 -0.002 0.000 0.745 123 L CB -0.589 41.474 42.059 0.007 0.000 0.898 123 L HN 0.330 nan 8.230 nan 0.000 0.433 124 A N -0.612 122.207 122.820 -0.002 0.000 1.978 124 A HA -0.249 4.071 4.320 -0.001 0.000 0.220 124 A C 1.979 179.555 177.584 -0.013 0.000 1.170 124 A CA 1.865 53.898 52.037 -0.005 0.000 0.636 124 A CB -0.510 18.494 19.000 0.005 0.000 0.810 124 A HN 0.382 nan 8.150 nan 0.000 0.448 125 D N -0.429 119.965 120.400 -0.010 0.000 2.310 125 D HA 0.044 4.683 4.640 -0.001 0.000 0.212 125 D C 1.642 177.932 176.300 -0.017 0.000 0.965 125 D CA 1.117 55.110 54.000 -0.012 0.000 0.879 125 D CB 0.041 40.836 40.800 -0.008 0.000 0.921 125 D HN 0.442 nan 8.370 nan 0.000 0.510 126 A N -0.413 122.394 122.820 -0.022 0.000 2.345 126 A HA 0.436 4.756 4.320 -0.001 0.000 0.225 126 A C 1.486 179.043 177.584 -0.045 0.000 1.243 126 A CA 0.715 52.736 52.037 -0.028 0.000 0.875 126 A CB 0.105 19.091 19.000 -0.024 0.000 0.929 126 A HN 0.165 nan 8.150 nan 0.000 0.502 127 G N -0.359 108.411 108.800 -0.051 0.000 2.160 127 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.244 127 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.244 127 G C -0.041 174.781 174.900 -0.131 0.000 1.022 127 G CA 0.377 45.429 45.100 -0.079 0.000 0.741 127 G HN 0.494 nan 8.290 nan 0.000 0.508 128 I N 0.406 120.916 120.570 -0.101 0.000 2.359 128 I HA 0.277 4.447 4.170 -0.001 0.000 0.294 128 I C 0.616 176.689 176.117 -0.073 0.000 0.987 128 I CA -0.626 60.601 61.300 -0.122 0.000 1.225 128 I CB 1.473 39.436 38.000 -0.063 0.000 1.366 128 I HN 0.078 nan 8.210 nan 0.000 0.466 129 Q N 5.121 124.866 119.800 -0.090 0.000 2.314 129 Q HA 0.356 4.696 4.340 -0.001 0.000 0.257 129 Q C -0.826 175.270 176.000 0.160 0.000 0.975 129 Q CA -0.453 55.407 55.803 0.094 0.000 0.933 129 Q CB 1.820 30.684 28.738 0.211 0.000 1.195 129 Q HN 0.430 nan 8.270 nan 0.000 0.426 130 V N 1.951 121.944 119.914 0.132 0.000 2.567 130 V HA 0.399 4.519 4.120 -0.001 0.000 0.289 130 V C 0.034 176.201 176.094 0.121 0.000 1.049 130 V CA -0.395 61.965 62.300 0.100 0.000 0.969 130 V CB 1.680 33.547 31.823 0.073 0.000 0.995 130 V HN 0.693 nan 8.190 nan 0.000 0.471 131 S N 4.234 119.974 115.700 0.067 0.000 2.538 131 S HA 0.719 5.188 4.470 -0.001 0.000 0.288 131 S C -1.102 173.545 174.600 0.077 0.000 1.108 131 S CA -0.666 57.586 58.200 0.086 0.000 0.971 131 S CB 1.023 64.216 63.200 -0.011 0.000 1.041 131 S HN 0.566 nan 8.310 nan 0.000 0.483 132 L N 4.491 125.766 121.223 0.086 0.000 2.272 132 L HA 0.507 4.846 4.340 -0.001 0.000 0.289 132 L C -0.523 176.398 176.870 0.085 0.000 1.032 132 L CA -0.722 54.164 54.840 0.077 0.000 0.810 132 L CB 1.068 43.158 42.059 0.051 0.000 1.205 132 L HN 0.727 nan 8.230 nan 0.000 0.422 133 F N 6.539 126.468 119.950 -0.035 0.000 2.464 133 F HA 0.402 4.928 4.527 -0.001 0.000 0.353 133 F C 0.218 175.997 175.800 -0.034 0.000 1.191 133 F CA -0.538 57.428 58.000 -0.057 0.000 1.147 133 F CB 0.042 38.967 39.000 -0.125 0.000 1.294 133 F HN 0.297 nan 8.300 nan 0.000 0.583 134 I N 1.378 121.690 120.570 -0.430 0.000 3.170 134 I HA 0.568 4.738 4.170 -0.001 0.000 0.312 134 I C -0.644 175.276 176.117 -0.328 0.000 1.085 134 I CA -1.202 59.913 61.300 -0.307 0.000 0.999 134 I CB 1.566 39.497 38.000 -0.115 0.000 1.233 134 I HN 0.166 nan 8.210 nan 0.000 0.467 135 D N 1.631 121.929 120.400 -0.169 0.000 2.354 135 D HA 0.298 4.938 4.640 -0.001 0.000 0.247 135 D C -0.037 176.209 176.300 -0.090 0.000 1.138 135 D CA -0.261 53.669 54.000 -0.116 0.000 0.958 135 D CB 1.627 42.387 40.800 -0.066 0.000 1.144 135 D HN 0.728 nan 8.370 nan 0.000 0.458 136 A N 1.243 124.016 122.820 -0.079 0.000 3.026 136 A HA 0.164 4.484 4.320 -0.001 0.000 0.272 136 A C -0.214 177.333 177.584 -0.062 0.000 1.782 136 A CA -0.010 51.991 52.037 -0.060 0.000 1.451 136 A CB -0.689 18.274 19.000 -0.061 0.000 1.081 136 A HN 0.413 nan 8.150 nan 0.000 0.611 137 D N 0.303 120.672 120.400 -0.052 0.000 2.788 137 D HA 0.270 4.909 4.640 -0.001 0.000 0.247 137 D C 0.840 177.112 176.300 -0.047 0.000 1.236 137 D CA -0.462 53.502 54.000 -0.060 0.000 0.898 137 D CB 1.051 41.824 40.800 -0.045 0.000 1.401 137 D HN 0.330 nan 8.370 nan 0.000 0.549 138 E N 2.072 122.199 120.200 -0.122 0.000 2.097 138 E HA -0.259 4.090 4.350 -0.001 0.000 0.196 138 E C 1.202 177.825 176.600 0.037 0.000 1.000 138 E CA 0.963 57.280 56.400 -0.138 0.000 0.804 138 E CB 0.227 29.647 29.700 -0.467 0.000 0.740 138 E HN 0.700 nan 8.360 nan 0.000 0.454 139 E N 0.555 120.753 120.200 -0.004 0.000 2.085 139 E HA -0.247 4.103 4.350 -0.001 0.000 0.194 139 E C 2.099 178.724 176.600 0.041 0.000 0.994 139 E CA 1.065 57.480 56.400 0.025 0.000 0.801 139 E CB 0.187 29.888 29.700 0.002 0.000 0.743 139 E HN 0.166 nan 8.360 nan 0.000 0.453 140 Q N 0.087 119.904 119.800 0.028 0.000 2.123 140 Q HA -0.074 4.266 4.340 -0.001 0.000 0.199 140 Q C 2.360 178.387 176.000 0.045 0.000 0.966 140 Q CA 0.856 56.674 55.803 0.025 0.000 0.845 140 Q CB -0.101 28.638 28.738 0.001 0.000 0.907 140 Q HN 0.478 nan 8.270 nan 0.000 0.439 141 I N 0.632 121.253 120.570 0.085 0.000 2.315 141 I HA -0.263 3.906 4.170 -0.001 0.000 0.248 141 I C 2.181 178.351 176.117 0.087 0.000 1.117 141 I CA 1.111 62.476 61.300 0.109 0.000 1.404 141 I CB -0.162 37.977 38.000 0.233 0.000 1.071 141 I HN 0.131 nan 8.210 nan 0.000 0.419 142 K N 0.998 121.478 120.400 0.132 0.000 2.057 142 K HA -0.088 4.232 4.320 -0.001 0.000 0.206 142 K C 2.333 178.952 176.600 0.032 0.000 1.050 142 K CA 1.396 57.728 56.287 0.075 0.000 0.935 142 K CB -0.255 32.317 32.500 0.119 0.000 0.715 142 K HN 0.276 nan 8.250 nan 0.000 0.439 143 A N 1.729 124.571 122.820 0.037 0.000 1.908 143 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 143 A C 2.397 179.989 177.584 0.013 0.000 1.181 143 A CA 1.962 54.011 52.037 0.021 0.000 0.627 143 A CB -0.782 18.231 19.000 0.022 0.000 0.818 143 A HN 0.340 nan 8.150 nan 0.000 0.445 144 A N -0.099 122.730 122.820 0.015 0.000 1.865 144 A HA 0.073 4.393 4.320 -0.001 0.000 0.217 144 A C 2.545 180.127 177.584 -0.004 0.000 1.191 144 A CA 2.519 54.562 52.037 0.010 0.000 0.623 144 A CB -1.149 17.858 19.000 0.011 0.000 0.826 144 A HN 1.143 nan 8.150 nan 0.000 0.444 145 A N -0.750 122.059 122.820 -0.020 0.000 1.898 145 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 145 A C 2.077 179.643 177.584 -0.030 0.000 1.181 145 A CA 1.728 53.740 52.037 -0.041 0.000 0.620 145 A CB -0.499 18.454 19.000 -0.078 0.000 0.819 145 A HN 0.607 nan 8.150 nan 0.000 0.442 146 E N 0.233 120.421 120.200 -0.019 0.000 2.153 146 E HA -0.125 4.225 4.350 -0.001 0.000 0.194 146 E C 1.652 178.247 176.600 -0.008 0.000 0.988 146 E CA 1.518 57.910 56.400 -0.013 0.000 0.811 146 E CB -0.077 29.620 29.700 -0.004 0.000 0.746 146 E HN 0.331 nan 8.360 nan 0.000 0.466 147 V N -0.281 119.631 119.914 -0.003 0.000 3.129 147 V HA 0.031 4.151 4.120 -0.001 0.000 0.259 147 V C 1.661 177.756 176.094 0.002 0.000 1.116 147 V CA 1.162 63.463 62.300 0.002 0.000 1.127 147 V CB 0.280 32.108 31.823 0.008 0.000 0.742 147 V HN 0.571 nan 8.190 nan 0.000 0.474 148 G N -0.343 108.455 108.800 -0.003 0.000 2.184 148 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.206 148 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.206 148 G C 0.302 175.207 174.900 0.009 0.000 0.995 148 G CA -0.019 45.080 45.100 -0.002 0.000 0.651 148 G HN 0.953 nan 8.290 nan 0.000 0.511 149 A N 0.826 123.657 122.820 0.018 0.000 2.520 149 A HA 0.622 4.941 4.320 -0.001 0.000 0.245 149 A C -0.104 177.506 177.584 0.044 0.000 1.072 149 A CA 0.154 52.218 52.037 0.045 0.000 0.761 149 A CB 0.463 19.497 19.000 0.055 0.000 1.004 149 A HN 0.131 nan 8.150 nan 0.000 0.499 150 P HA -0.023 nan 4.420 nan 0.000 0.216 150 P C -0.125 177.152 177.300 -0.037 0.000 1.153 150 P CA 1.159 64.297 63.100 0.063 0.000 0.848 150 P CB 0.087 31.935 31.700 0.247 0.000 0.787 151 F N -1.048 118.876 119.950 -0.044 0.000 2.598 151 F HA 0.517 5.043 4.527 -0.001 0.000 0.327 151 F C 0.479 176.253 175.800 -0.044 0.000 1.057 151 F CA -1.299 56.661 58.000 -0.066 0.000 0.957 151 F CB 1.192 40.130 39.000 -0.103 0.000 1.278 151 F HN -0.305 nan 8.300 nan 0.000 0.484 152 I N -1.248 119.434 120.570 0.187 0.000 2.894 152 I HA 0.649 4.819 4.170 -0.001 0.000 0.302 152 I C -1.516 174.662 176.117 0.102 0.000 1.188 152 I CA -0.796 60.561 61.300 0.094 0.000 1.014 152 I CB 2.492 40.509 38.000 0.028 0.000 1.242 152 I HN 0.641 nan 8.210 nan 0.000 0.430 153 E N 5.373 125.605 120.200 0.054 0.000 2.220 153 E HA 0.503 4.853 4.350 -0.001 0.000 0.256 153 E C -1.316 175.244 176.600 -0.067 0.000 0.881 153 E CA -0.727 55.709 56.400 0.060 0.000 0.766 153 E CB 1.581 31.375 29.700 0.158 0.000 1.187 153 E HN 0.684 nan 8.360 nan 0.000 0.419 154 I N 3.831 124.377 120.570 -0.041 0.000 2.588 154 I HA 0.015 4.185 4.170 -0.001 0.000 0.283 154 I C 0.660 176.736 176.117 -0.068 0.000 1.119 154 I CA -0.051 61.194 61.300 -0.091 0.000 1.419 154 I CB 0.476 38.452 38.000 -0.040 0.000 1.394 154 I HN 0.574 nan 8.210 nan 0.000 0.562 155 H N 5.586 124.455 119.070 -0.336 0.000 2.934 155 H HA 0.080 4.636 4.556 -0.001 0.000 0.273 155 H C 0.713 176.046 175.328 0.010 0.000 1.121 155 H CA -0.567 55.341 56.048 -0.232 0.000 1.451 155 H CB 0.732 30.218 29.762 -0.459 0.000 1.469 155 H HN 0.749 nan 8.280 nan 0.000 0.476 156 T N 1.106 115.862 114.554 0.337 0.000 3.219 156 T HA 0.049 4.398 4.350 -0.001 0.000 0.249 156 T C 2.061 176.920 174.700 0.265 0.000 1.099 156 T CA 0.108 62.348 62.100 0.235 0.000 0.988 156 T CB 0.213 69.225 68.868 0.240 0.000 0.999 156 T HN 0.692 nan 8.240 nan 0.000 0.550 157 G N 1.305 110.240 108.800 0.226 0.000 2.553 157 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.218 157 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.218 157 G C 1.722 176.634 174.900 0.021 0.000 1.195 157 G CA 1.121 46.319 45.100 0.162 0.000 0.779 157 G HN 0.620 nan 8.290 nan 0.000 0.577 158 C N -0.706 118.523 119.300 -0.120 0.000 2.425 158 C HA -0.025 4.435 4.460 -0.001 0.000 0.277 158 C C 2.449 177.473 174.990 0.056 0.000 1.280 158 C CA 0.720 59.719 59.018 -0.032 0.000 1.744 158 C CB -1.172 26.531 27.740 -0.063 0.000 1.989 158 C HN 0.589 nan 8.230 nan 0.000 0.491 159 Y N 2.047 122.330 120.300 -0.028 0.000 2.242 159 Y HA -0.051 4.499 4.550 -0.000 0.000 0.291 159 Y C 2.375 178.289 175.900 0.023 0.000 1.137 159 Y CA 1.545 59.645 58.100 0.000 0.000 1.181 159 Y CB -0.432 38.033 38.460 0.007 0.000 0.989 159 Y HN 0.189 nan 8.280 nan 0.000 0.527 160 A N 0.082 122.901 122.820 -0.002 0.000 1.930 160 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 160 A C 1.542 179.079 177.584 -0.080 0.000 1.175 160 A CA 1.756 53.736 52.037 -0.094 0.000 0.627 160 A CB -0.549 18.501 19.000 0.083 0.000 0.815 160 A HN 0.558 nan 8.150 nan 0.000 0.443 161 D N 0.230 120.617 120.400 -0.021 0.000 2.340 161 D HA 0.274 4.914 4.640 -0.001 0.000 0.220 161 D C 0.829 177.108 176.300 -0.036 0.000 1.039 161 D CA 0.678 54.670 54.000 -0.013 0.000 0.866 161 D CB -0.338 40.474 40.800 0.020 0.000 0.913 161 D HN 0.410 nan 8.370 nan 0.000 0.523 162 A N 1.161 123.941 122.820 -0.066 0.000 2.580 162 A HA -0.105 4.215 4.320 -0.001 0.000 0.244 162 A C 1.347 178.899 177.584 -0.054 0.000 1.045 162 A CA 0.333 52.336 52.037 -0.057 0.000 0.761 162 A CB 0.327 19.279 19.000 -0.081 0.000 0.962 162 A HN 0.050 nan 8.150 nan 0.000 0.512 163 K N 0.937 121.318 120.400 -0.031 0.000 2.044 163 K HA -0.012 4.307 4.320 -0.001 0.000 0.204 163 K C 1.112 177.695 176.600 -0.028 0.000 1.049 163 K CA 1.529 57.800 56.287 -0.026 0.000 0.945 163 K CB -0.129 32.362 32.500 -0.016 0.000 0.724 163 K HN 0.903 nan 8.250 nan 0.000 0.440 164 T N -1.285 113.256 114.554 -0.022 0.000 2.952 164 T HA 0.161 4.510 4.350 -0.001 0.000 0.286 164 T C 0.581 175.269 174.700 -0.019 0.000 1.024 164 T CA -0.938 61.151 62.100 -0.018 0.000 1.029 164 T CB 1.630 70.492 68.868 -0.010 0.000 1.094 164 T HN -0.121 nan 8.240 nan 0.000 0.515 165 D N 0.843 121.235 120.400 -0.014 0.000 2.117 165 D HA -0.077 4.562 4.640 -0.001 0.000 0.197 165 D C 2.328 178.631 176.300 0.006 0.000 0.987 165 D CA 1.651 55.647 54.000 -0.007 0.000 0.829 165 D CB -0.558 40.241 40.800 -0.001 0.000 0.961 165 D HN 0.744 nan 8.370 nan 0.000 0.460 166 A N 1.234 124.057 122.820 0.005 0.000 1.858 166 A HA -0.226 4.093 4.320 -0.001 0.000 0.216 166 A C 2.119 179.712 177.584 0.015 0.000 1.190 166 A CA 1.740 53.783 52.037 0.011 0.000 0.617 166 A CB -0.706 18.297 19.000 0.006 0.000 0.827 166 A HN 0.226 nan 8.150 nan 0.000 0.443 167 E N -0.672 119.533 120.200 0.008 0.000 2.171 167 E HA -0.301 4.048 4.350 -0.001 0.000 0.197 167 E C 2.181 178.797 176.600 0.025 0.000 0.997 167 E CA 1.569 57.975 56.400 0.010 0.000 0.810 167 E CB -0.112 29.588 29.700 -0.001 0.000 0.738 167 E HN 0.797 nan 8.360 nan 0.000 0.467 168 Q N -0.347 119.464 119.800 0.019 0.000 2.049 168 Q HA -0.109 4.231 4.340 -0.001 0.000 0.198 168 Q C 2.043 178.125 176.000 0.137 0.000 0.971 168 Q CA 1.265 57.094 55.803 0.043 0.000 0.833 168 Q CB -0.122 28.595 28.738 -0.036 0.000 0.896 168 Q HN 0.299 nan 8.270 nan 0.000 0.434 169 A N 0.719 123.593 122.820 0.090 0.000 1.969 169 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 169 A C 1.964 179.589 177.584 0.068 0.000 1.169 169 A CA 1.577 53.667 52.037 0.088 0.000 0.635 169 A CB -0.658 18.374 19.000 0.054 0.000 0.810 169 A HN 0.617 nan 8.150 nan 0.000 0.445 170 Q N -0.522 119.309 119.800 0.052 0.000 2.084 170 Q HA -0.201 4.139 4.340 -0.001 0.000 0.202 170 Q C 1.609 177.632 176.000 0.039 0.000 0.978 170 Q CA 1.622 57.445 55.803 0.033 0.000 0.844 170 Q CB -0.138 28.612 28.738 0.021 0.000 0.898 170 Q HN 0.588 nan 8.270 nan 0.000 0.426 171 E N 0.664 120.910 120.200 0.076 0.000 2.208 171 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 171 E C 2.041 178.682 176.600 0.069 0.000 0.988 171 E CA 0.420 56.873 56.400 0.088 0.000 0.828 171 E CB -0.109 29.683 29.700 0.154 0.000 0.763 171 E HN 0.447 nan 8.360 nan 0.000 0.478 172 L N 0.475 121.755 121.223 0.096 0.000 2.027 172 L HA -0.122 4.218 4.340 -0.001 0.000 0.206 172 L C 2.279 179.119 176.870 -0.050 0.000 1.074 172 L CA 1.368 56.186 54.840 -0.036 0.000 0.745 172 L CB -0.392 41.689 42.059 0.037 0.000 0.898 172 L HN 0.053 nan 8.230 nan 0.000 0.433 173 A N -0.114 122.700 122.820 -0.011 0.000 1.978 173 A HA -0.278 4.042 4.320 -0.001 0.000 0.220 173 A C 2.338 179.904 177.584 -0.031 0.000 1.170 173 A CA 1.818 53.844 52.037 -0.019 0.000 0.636 173 A CB -0.599 18.397 19.000 -0.007 0.000 0.810 173 A HN 0.479 nan 8.150 nan 0.000 0.448 174 R N -0.195 120.287 120.500 -0.030 0.000 2.073 174 R HA -0.078 4.261 4.340 -0.001 0.000 0.234 174 R C 1.939 178.208 176.300 -0.052 0.000 1.134 174 R CA 1.822 57.897 56.100 -0.042 0.000 0.952 174 R CB -0.389 29.891 30.300 -0.034 0.000 0.850 174 R HN 0.543 nan 8.270 nan 0.000 0.433 175 I N 0.666 121.198 120.570 -0.064 0.000 2.179 175 I HA -0.241 3.929 4.170 -0.001 0.000 0.242 175 I C 2.572 178.654 176.117 -0.059 0.000 1.088 175 I CA 1.338 62.592 61.300 -0.077 0.000 1.357 175 I CB -0.468 37.449 38.000 -0.137 0.000 1.051 175 I HN 0.322 nan 8.210 nan 0.000 0.409 176 A N 0.793 123.576 122.820 -0.062 0.000 1.933 176 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 176 A C 2.277 179.853 177.584 -0.013 0.000 1.175 176 A CA 1.680 53.694 52.037 -0.039 0.000 0.628 176 A CB -0.396 18.580 19.000 -0.040 0.000 0.814 176 A HN 0.362 nan 8.150 nan 0.000 0.444 177 K N -0.506 119.884 120.400 -0.017 0.000 2.167 177 K HA 0.164 4.483 4.320 -0.001 0.000 0.203 177 K C 2.239 178.853 176.600 0.023 0.000 1.052 177 K CA 0.777 57.062 56.287 -0.003 0.000 0.956 177 K CB -0.200 32.280 32.500 -0.033 0.000 0.735 177 K HN 0.405 nan 8.250 nan 0.000 0.451 178 A N 1.589 124.409 122.820 0.001 0.000 1.930 178 A HA -0.093 4.227 4.320 -0.001 0.000 0.217 178 A C 2.355 179.998 177.584 0.099 0.000 1.175 178 A CA 1.802 53.861 52.037 0.037 0.000 0.627 178 A CB -0.620 18.376 19.000 -0.007 0.000 0.815 178 A HN 0.303 nan 8.150 nan 0.000 0.443 179 A N -0.941 121.906 122.820 0.045 0.000 1.873 179 A HA -0.052 4.268 4.320 -0.001 0.000 0.215 179 A C 2.304 179.915 177.584 0.045 0.000 1.186 179 A CA 2.207 54.264 52.037 0.034 0.000 0.616 179 A CB -1.301 17.702 19.000 0.005 0.000 0.823 179 A HN 0.415 nan 8.150 nan 0.000 0.442 180 T N -0.557 114.029 114.554 0.055 0.000 2.720 180 T HA -0.166 4.184 4.350 -0.001 0.000 0.268 180 T C 1.621 176.373 174.700 0.088 0.000 1.037 180 T CA 1.678 63.810 62.100 0.053 0.000 1.144 180 T CB -0.427 68.473 68.868 0.053 0.000 0.864 180 T HN 0.453 nan 8.240 nan 0.000 0.444 181 F N 2.306 122.236 119.950 -0.033 0.000 2.075 181 F HA -0.023 4.503 4.527 -0.001 0.000 0.297 181 F C 2.519 178.297 175.800 -0.037 0.000 1.113 181 F CA 1.069 59.049 58.000 -0.032 0.000 1.218 181 F CB -0.892 38.089 39.000 -0.031 0.000 0.984 181 F HN 0.146 nan 8.300 nan 0.000 0.472 182 A N 0.466 123.315 122.820 0.048 0.000 1.917 182 A HA -0.162 4.158 4.320 -0.001 0.000 0.219 182 A C 2.416 179.909 177.584 -0.151 0.000 1.182 182 A CA 2.169 54.155 52.037 -0.085 0.000 0.633 182 A CB -1.661 17.340 19.000 0.003 0.000 0.819 182 A HN 0.562 nan 8.150 nan 0.000 0.448 183 A N 0.231 122.991 122.820 -0.099 0.000 1.933 183 A HA -0.092 4.227 4.320 -0.001 0.000 0.218 183 A C 2.465 179.969 177.584 -0.133 0.000 1.175 183 A CA 2.285 54.259 52.037 -0.106 0.000 0.628 183 A CB -1.005 17.959 19.000 -0.062 0.000 0.814 183 A HN 1.136 nan 8.150 nan 0.000 0.444 184 S N -1.088 114.518 115.700 -0.156 0.000 2.469 184 S HA -0.006 4.463 4.470 -0.001 0.000 0.238 184 S C 1.065 175.534 174.600 -0.219 0.000 0.998 184 S CA 1.188 59.287 58.200 -0.168 0.000 0.957 184 S CB -0.253 62.851 63.200 -0.160 0.000 0.764 184 S HN 0.193 nan 8.310 nan 0.000 0.514 185 L N 1.330 122.386 121.223 -0.279 0.000 2.700 185 L HA 0.474 4.814 4.340 -0.001 0.000 0.234 185 L C 1.664 178.428 176.870 -0.176 0.000 1.156 185 L CA 0.488 55.176 54.840 -0.254 0.000 0.946 185 L CB -0.472 41.387 42.059 -0.333 0.000 1.216 185 L HN 0.531 nan 8.230 nan 0.000 0.493 186 G N -0.359 108.347 108.800 -0.157 0.000 2.148 186 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.254 186 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.254 186 G C 0.250 175.051 174.900 -0.166 0.000 0.981 186 G CA 0.183 45.199 45.100 -0.140 0.000 0.670 186 G HN 0.284 nan 8.290 nan 0.000 0.528 187 L N -0.118 120.998 121.223 -0.178 0.000 2.357 187 L HA 0.540 4.880 4.340 -0.001 0.000 0.273 187 L C 0.749 177.448 176.870 -0.284 0.000 1.080 187 L CA -0.746 53.968 54.840 -0.210 0.000 0.803 187 L CB 1.226 43.197 42.059 -0.148 0.000 1.174 187 L HN 0.000 nan 8.230 nan 0.000 0.443 188 K N 1.828 121.926 120.400 -0.504 0.000 2.156 188 K HA 0.513 4.832 4.320 -0.001 0.000 0.271 188 K C -0.880 175.501 176.600 -0.365 0.000 0.995 188 K CA -0.484 55.409 56.287 -0.656 0.000 0.890 188 K CB 2.141 33.706 32.500 -1.558 0.000 1.073 188 K HN 0.366 nan 8.250 nan 0.000 0.454 189 V N 2.532 122.382 119.914 -0.106 0.000 2.555 189 V HA 0.517 4.637 4.120 -0.001 0.000 0.302 189 V C -1.102 175.075 176.094 0.138 0.000 1.038 189 V CA -0.546 61.777 62.300 0.039 0.000 0.887 189 V CB 1.588 33.414 31.823 0.005 0.000 0.991 189 V HN 0.717 nan 8.190 nan 0.000 0.434 190 N N 3.388 122.178 118.700 0.151 0.000 2.653 190 N HA 1.001 5.741 4.740 -0.001 0.000 0.294 190 N C -0.245 175.313 175.510 0.080 0.000 1.305 190 N CA 0.179 53.306 53.050 0.127 0.000 0.827 190 N CB 2.095 40.651 38.487 0.115 0.000 1.415 190 N HN 1.200 nan 8.380 nan 0.000 0.546 191 A N -2.074 120.793 122.820 0.078 0.000 2.809 191 A HA 0.740 5.059 4.320 -0.001 0.000 0.310 191 A C 0.241 177.894 177.584 0.114 0.000 1.138 191 A CA 0.255 52.348 52.037 0.094 0.000 0.610 191 A CB 0.358 19.388 19.000 0.050 0.000 1.432 191 A HN 1.008 nan 8.150 nan 0.000 0.597 192 G N -1.569 107.314 108.800 0.138 0.000 2.617 192 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.197 192 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.197 192 G C 0.201 175.200 174.900 0.165 0.000 1.017 192 G CA 0.636 45.807 45.100 0.119 0.000 0.713 192 G HN 1.816 nan 8.290 nan 0.000 0.481 193 H N 1.203 120.384 119.070 0.185 0.000 3.125 193 H HA 0.397 4.952 4.556 -0.000 0.000 0.310 193 H C 1.619 177.079 175.328 0.220 0.000 0.980 193 H CA 2.251 58.420 56.048 0.202 0.000 1.422 193 H CB 0.373 30.321 29.762 0.310 0.000 1.432 193 H HN 1.523 nan 8.280 nan 0.000 0.577 194 G N 4.031 112.720 108.800 -0.184 0.000 2.175 194 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.265 194 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.265 194 G C 0.217 175.164 174.900 0.078 0.000 0.979 194 G CA 0.371 45.458 45.100 -0.021 0.000 0.663 194 G HN 0.627 nan 8.290 nan 0.000 0.533 195 L N 1.106 122.377 121.223 0.079 0.000 2.417 195 L HA 0.567 4.907 4.340 -0.001 0.000 0.268 195 L C 1.262 178.142 176.870 0.016 0.000 1.158 195 L CA 0.416 55.310 54.840 0.089 0.000 0.819 195 L CB 0.940 43.048 42.059 0.081 0.000 1.112 195 L HN 0.444 nan 8.230 nan 0.000 0.458 196 T N -2.397 112.172 114.554 0.024 0.000 2.888 196 T HA 0.316 4.665 4.350 -0.001 0.000 0.288 196 T C 0.732 175.387 174.700 -0.075 0.000 1.063 196 T CA -0.592 61.508 62.100 0.000 0.000 1.010 196 T CB 0.688 69.633 68.868 0.129 0.000 1.214 196 T HN 0.351 nan 8.240 nan 0.000 0.533 197 Y N -0.402 119.876 120.300 -0.036 0.000 2.569 197 Y HA 0.011 4.561 4.550 0.001 0.000 0.293 197 Y C 2.207 177.939 175.900 -0.280 0.000 1.144 197 Y CA 1.336 59.336 58.100 -0.165 0.000 1.321 197 Y CB -0.546 37.763 38.460 -0.250 0.000 0.982 197 Y HN 0.792 nan 8.280 nan 0.000 0.558 198 H N -1.885 117.268 119.070 0.139 0.000 2.750 198 H HA 0.106 4.662 4.556 -0.001 0.000 0.263 198 H C 1.347 176.714 175.328 0.065 0.000 0.964 198 H CA 0.740 56.843 56.048 0.090 0.000 1.205 198 H CB 0.255 30.057 29.762 0.067 0.000 1.454 198 H HN 0.471 nan 8.280 nan 0.000 0.503 199 N N -0.361 118.433 118.700 0.157 0.000 2.159 199 N HA -0.021 4.719 4.740 -0.001 0.000 0.217 199 N C 1.238 176.896 175.510 0.245 0.000 1.223 199 N CA 0.230 53.384 53.050 0.174 0.000 0.896 199 N CB 0.398 38.901 38.487 0.027 0.000 1.064 199 N HN 0.033 nan 8.380 nan 0.000 0.518 200 V N 2.004 121.994 119.914 0.126 0.000 2.332 200 V HA -0.234 3.885 4.120 -0.001 0.000 0.248 200 V C 2.263 178.396 176.094 0.064 0.000 1.055 200 V CA 1.885 64.231 62.300 0.077 0.000 1.038 200 V CB -0.500 31.306 31.823 -0.028 0.000 0.651 200 V HN 0.222 nan 8.190 nan 0.000 0.450 201 K N 0.061 120.498 120.400 0.062 0.000 2.044 201 K HA -0.212 4.107 4.320 -0.001 0.000 0.210 201 K C 2.248 178.874 176.600 0.045 0.000 1.049 201 K CA 1.766 58.081 56.287 0.046 0.000 0.927 201 K CB -0.579 31.951 32.500 0.050 0.000 0.713 201 K HN 0.599 nan 8.250 nan 0.000 0.443 202 A N 1.106 123.975 122.820 0.080 0.000 2.024 202 A HA -0.150 4.170 4.320 -0.001 0.000 0.220 202 A C 1.945 179.505 177.584 -0.040 0.000 1.164 202 A CA 1.220 53.285 52.037 0.047 0.000 0.643 202 A CB -0.365 18.707 19.000 0.120 0.000 0.806 202 A HN 0.149 nan 8.150 nan 0.000 0.451 203 I N -0.738 119.795 120.570 -0.062 0.000 2.480 203 I HA -0.068 4.101 4.170 -0.001 0.000 0.251 203 I C 2.792 178.875 176.117 -0.057 0.000 1.124 203 I CA 1.213 62.439 61.300 -0.123 0.000 1.444 203 I CB -1.464 36.455 38.000 -0.135 0.000 1.098 203 I HN 0.334 nan 8.210 nan 0.000 0.428 204 A N 0.894 123.699 122.820 -0.026 0.000 2.067 204 A HA -0.003 4.317 4.320 -0.001 0.000 0.219 204 A C 2.492 180.067 177.584 -0.015 0.000 1.158 204 A CA 1.463 53.489 52.037 -0.018 0.000 0.661 204 A CB -0.488 18.505 19.000 -0.012 0.000 0.801 204 A HN 0.374 nan 8.150 nan 0.000 0.452 205 A N 0.033 122.846 122.820 -0.013 0.000 1.969 205 A HA 0.109 4.429 4.320 -0.001 0.000 0.218 205 A C 1.063 178.639 177.584 -0.013 0.000 1.169 205 A CA 0.380 52.411 52.037 -0.008 0.000 0.635 205 A CB -0.533 18.466 19.000 -0.002 0.000 0.810 205 A HN 0.474 nan 8.150 nan 0.000 0.445 206 I N 1.132 121.687 120.570 -0.025 0.000 2.671 206 I HA -0.016 4.153 4.170 -0.001 0.000 0.285 206 I C -1.435 174.675 176.117 -0.013 0.000 1.148 206 I CA -1.198 60.087 61.300 -0.024 0.000 1.386 206 I CB 0.624 38.600 38.000 -0.040 0.000 1.406 206 I HN 0.123 nan 8.210 nan 0.000 0.540 207 P HA -0.243 nan 4.420 nan 0.000 0.214 207 P C 1.078 178.381 177.300 0.005 0.000 1.172 207 P CA 1.487 64.586 63.100 -0.001 0.000 0.925 207 P CB 0.170 31.870 31.700 -0.001 0.000 0.793 208 E N -1.668 118.534 120.200 0.003 0.000 2.333 208 E HA -0.115 4.234 4.350 -0.001 0.000 0.200 208 E C 0.529 177.145 176.600 0.028 0.000 1.010 208 E CA 0.636 57.040 56.400 0.007 0.000 0.841 208 E CB -0.739 28.960 29.700 -0.002 0.000 0.757 208 E HN 0.209 nan 8.360 nan 0.000 0.508 209 M N 0.649 120.264 119.600 0.025 0.000 2.269 209 M HA -0.044 4.436 4.480 -0.001 0.000 0.350 209 M C 1.232 177.580 176.300 0.079 0.000 1.429 209 M CA 0.862 56.189 55.300 0.045 0.000 1.063 209 M CB 0.276 32.884 32.600 0.014 0.000 1.841 209 M HN 0.174 nan 8.290 nan 0.000 0.455 210 H N 2.167 121.260 119.070 0.038 0.000 2.355 210 H HA 0.260 4.815 4.556 -0.001 0.000 0.312 210 H C -0.271 175.094 175.328 0.062 0.000 1.051 210 H CA 0.727 56.817 56.048 0.071 0.000 1.389 210 H CB 0.944 30.797 29.762 0.152 0.000 1.455 210 H HN 0.734 nan 8.280 nan 0.000 0.575 211 E N 0.489 120.745 120.200 0.094 0.000 2.314 211 E HA 0.386 4.736 4.350 -0.001 0.000 0.272 211 E C -1.479 175.126 176.600 0.009 0.000 0.884 211 E CA -0.601 55.790 56.400 -0.015 0.000 0.753 211 E CB 2.205 31.897 29.700 -0.013 0.000 1.213 211 E HN 0.214 nan 8.360 nan 0.000 0.432 212 L N 3.598 124.812 121.223 -0.016 0.000 2.296 212 L HA 0.462 4.802 4.340 -0.001 0.000 0.286 212 L C -0.432 176.432 176.870 -0.010 0.000 1.023 212 L CA -0.917 53.922 54.840 -0.002 0.000 0.812 212 L CB 1.400 43.453 42.059 -0.011 0.000 1.223 212 L HN 0.431 nan 8.230 nan 0.000 0.421 213 N N 5.376 124.081 118.700 0.008 0.000 2.485 213 N HA 0.508 5.248 4.740 -0.001 0.000 0.243 213 N C -0.769 174.741 175.510 0.001 0.000 0.987 213 N CA -0.123 52.925 53.050 -0.004 0.000 0.940 213 N CB 1.792 40.277 38.487 -0.003 0.000 1.122 213 N HN 0.452 nan 8.380 nan 0.000 0.509 214 I N -0.078 120.476 120.570 -0.027 0.000 2.603 214 I HA 0.492 4.661 4.170 -0.001 0.000 0.300 214 I C 1.141 177.228 176.117 -0.050 0.000 1.017 214 I CA -0.591 60.684 61.300 -0.042 0.000 1.098 214 I CB 2.332 40.288 38.000 -0.072 0.000 1.279 214 I HN 0.465 nan 8.210 nan 0.000 0.437 215 G N 1.462 110.235 108.800 -0.046 0.000 2.579 215 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.160 215 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.160 215 G C 1.228 176.146 174.900 0.030 0.000 1.386 215 G CA 0.099 45.172 45.100 -0.045 0.000 0.713 215 G HN 0.667 nan 8.290 nan 0.000 0.688 216 H N 1.190 120.259 119.070 -0.002 0.000 2.292 216 H HA -0.205 4.351 4.556 -0.001 0.000 0.292 216 H C 2.726 178.116 175.328 0.102 0.000 1.100 216 H CA 2.280 58.419 56.048 0.151 0.000 1.238 216 H CB -0.103 29.759 29.762 0.165 0.000 1.355 216 H HN 0.300 nan 8.280 nan 0.000 0.484 217 A N 0.962 123.793 122.820 0.019 0.000 1.940 217 A HA -0.125 4.194 4.320 -0.001 0.000 0.219 217 A C 2.756 180.395 177.584 0.092 0.000 1.176 217 A CA 1.477 53.523 52.037 0.015 0.000 0.631 217 A CB -0.687 18.330 19.000 0.028 0.000 0.814 217 A HN 0.480 nan 8.150 nan 0.000 0.446 218 I N -0.124 120.470 120.570 0.040 0.000 2.202 218 I HA -0.207 3.963 4.170 -0.001 0.000 0.242 218 I C 2.073 178.240 176.117 0.083 0.000 1.091 218 I CA 0.913 62.278 61.300 0.107 0.000 1.368 218 I CB -0.271 37.744 38.000 0.024 0.000 1.058 218 I HN 0.231 nan 8.210 nan 0.000 0.410 219 I N 0.948 121.532 120.570 0.024 0.000 2.394 219 I HA -0.149 4.021 4.170 -0.001 0.000 0.251 219 I C 2.646 178.746 176.117 -0.029 0.000 1.136 219 I CA 1.527 62.836 61.300 0.014 0.000 1.425 219 I CB -2.010 36.019 38.000 0.048 0.000 1.079 219 I HN 0.218 nan 8.210 nan 0.000 0.425 220 G N 0.532 109.265 108.800 -0.112 0.000 2.443 220 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.219 220 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.219 220 G C 1.875 176.746 174.900 -0.048 0.000 1.131 220 G CA 0.547 45.563 45.100 -0.141 0.000 0.775 220 G HN 0.256 nan 8.290 nan 0.000 0.547 221 R N 0.935 121.439 120.500 0.007 0.000 2.100 221 R HA 0.306 4.646 4.340 -0.001 0.000 0.220 221 R C 2.652 178.933 176.300 -0.032 0.000 1.091 221 R CA 1.485 57.566 56.100 -0.033 0.000 0.986 221 R CB -0.794 29.465 30.300 -0.068 0.000 0.888 221 R HN 0.136 nan 8.270 nan 0.000 0.444 222 A N 0.571 123.394 122.820 0.005 0.000 1.940 222 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 222 A C 2.135 179.718 177.584 -0.001 0.000 1.176 222 A CA 1.908 53.949 52.037 0.007 0.000 0.631 222 A CB -0.960 18.056 19.000 0.026 0.000 0.814 222 A HN 0.276 nan 8.150 nan 0.000 0.446 223 V N -3.036 116.876 119.914 -0.004 0.000 2.720 223 V HA -0.232 3.888 4.120 -0.001 0.000 0.256 223 V C 2.155 178.244 176.094 -0.008 0.000 1.082 223 V CA 1.821 64.121 62.300 -0.001 0.000 1.101 223 V CB -0.961 30.861 31.823 -0.001 0.000 0.693 223 V HN 0.438 nan 8.190 nan 0.000 0.479 224 M N 1.708 121.296 119.600 -0.020 0.000 2.398 224 M HA 0.065 4.545 4.480 -0.001 0.000 0.261 224 M C 2.314 178.597 176.300 -0.029 0.000 1.125 224 M CA 2.165 57.449 55.300 -0.027 0.000 1.183 224 M CB -1.281 31.295 32.600 -0.040 0.000 1.322 224 M HN 0.668 nan 8.290 nan 0.000 0.467 225 T N -2.131 112.400 114.554 -0.038 0.000 3.040 225 T HA 0.473 4.823 4.350 -0.001 0.000 0.250 225 T C 0.838 175.526 174.700 -0.020 0.000 1.058 225 T CA 0.471 62.548 62.100 -0.038 0.000 0.988 225 T CB 0.166 68.995 68.868 -0.065 0.000 0.993 225 T HN 0.582 nan 8.240 nan 0.000 0.519 226 G N 0.655 109.449 108.800 -0.009 0.000 2.697 226 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.686 226 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.686 226 G C 0.061 174.969 174.900 0.013 0.000 1.179 226 G CA -0.237 44.865 45.100 0.004 0.000 0.765 226 G HN 0.265 nan 8.290 nan 0.000 0.649 227 L N 0.860 122.098 121.223 0.025 0.000 2.093 227 L HA -0.012 4.327 4.340 -0.001 0.000 0.208 227 L C 2.951 179.845 176.870 0.039 0.000 1.085 227 L CA 2.449 57.311 54.840 0.036 0.000 0.755 227 L CB -0.291 41.792 42.059 0.040 0.000 0.904 227 L HN 0.856 nan 8.230 nan 0.000 0.435 228 K N 0.008 120.428 120.400 0.032 0.000 2.009 228 K HA -0.227 4.093 4.320 -0.001 0.000 0.210 228 K C 1.553 178.172 176.600 0.032 0.000 1.049 228 K CA 2.019 58.325 56.287 0.032 0.000 0.929 228 K CB -0.049 32.466 32.500 0.025 0.000 0.714 228 K HN 0.367 nan 8.250 nan 0.000 0.440 229 D N 0.130 120.542 120.400 0.020 0.000 2.224 229 D HA -0.091 4.548 4.640 -0.001 0.000 0.205 229 D C 1.751 178.071 176.300 0.034 0.000 0.965 229 D CA 0.976 54.985 54.000 0.015 0.000 0.852 229 D CB -0.041 40.752 40.800 -0.011 0.000 0.947 229 D HN 0.332 nan 8.370 nan 0.000 0.494 230 A N 0.899 123.747 122.820 0.047 0.000 1.877 230 A HA -0.137 4.183 4.320 -0.001 0.000 0.216 230 A C 2.534 180.246 177.584 0.213 0.000 1.186 230 A CA 1.200 53.314 52.037 0.128 0.000 0.620 230 A CB -0.753 18.320 19.000 0.122 0.000 0.822 230 A HN 0.139 nan 8.150 nan 0.000 0.443 231 V N -0.273 119.709 119.914 0.114 0.000 2.427 231 V HA -0.187 3.932 4.120 -0.001 0.000 0.248 231 V C 2.970 179.107 176.094 0.072 0.000 1.051 231 V CA 1.826 64.173 62.300 0.079 0.000 1.048 231 V CB -1.099 30.752 31.823 0.047 0.000 0.666 231 V HN 0.606 nan 8.190 nan 0.000 0.456 232 A N -0.977 121.884 122.820 0.067 0.000 2.014 232 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 232 A C 2.234 179.860 177.584 0.069 0.000 1.163 232 A CA 1.148 53.216 52.037 0.052 0.000 0.652 232 A CB -0.274 18.748 19.000 0.036 0.000 0.808 232 A HN 0.476 nan 8.150 nan 0.000 0.449 233 E N -0.821 119.449 120.200 0.118 0.000 2.028 233 E HA -0.173 4.176 4.350 -0.001 0.000 0.190 233 E C 1.952 178.664 176.600 0.185 0.000 0.984 233 E CA 1.439 57.934 56.400 0.158 0.000 0.800 233 E CB -0.397 29.416 29.700 0.188 0.000 0.758 233 E HN 0.534 nan 8.360 nan 0.000 0.448 234 M N 1.595 121.321 119.600 0.210 0.000 2.073 234 M HA -0.222 4.257 4.480 -0.001 0.000 0.258 234 M C 2.047 178.335 176.300 -0.019 0.000 1.070 234 M CA 1.773 57.051 55.300 -0.037 0.000 1.103 234 M CB -0.416 32.078 32.600 -0.176 0.000 1.321 234 M HN -0.156 nan 8.290 nan 0.000 0.405 235 K N -0.111 120.291 120.400 0.005 0.000 2.009 235 K HA -0.188 4.132 4.320 -0.001 0.000 0.210 235 K C 2.226 178.830 176.600 0.006 0.000 1.049 235 K CA 2.134 58.420 56.287 -0.001 0.000 0.929 235 K CB -0.613 31.890 32.500 0.006 0.000 0.714 235 K HN 0.457 nan 8.250 nan 0.000 0.440 236 R N 0.138 120.651 120.500 0.023 0.000 2.103 236 R HA -0.139 4.200 4.340 -0.001 0.000 0.242 236 R C 2.235 178.547 176.300 0.019 0.000 1.142 236 R CA 1.878 57.992 56.100 0.022 0.000 0.960 236 R CB -0.397 29.921 30.300 0.030 0.000 0.858 236 R HN 0.248 nan 8.270 nan 0.000 0.439 237 L N 0.017 121.255 121.223 0.025 0.000 2.046 237 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 237 L C 2.695 179.567 176.870 0.004 0.000 1.077 237 L CA 1.409 56.260 54.840 0.018 0.000 0.747 237 L CB -0.373 41.699 42.059 0.022 0.000 0.896 237 L HN 0.296 nan 8.230 nan 0.000 0.432 238 M N -0.427 119.167 119.600 -0.009 0.000 2.080 238 M HA -0.239 4.240 4.480 -0.001 0.000 0.260 238 M C 2.250 178.545 176.300 -0.008 0.000 1.068 238 M CA 1.823 57.115 55.300 -0.014 0.000 1.109 238 M CB -0.401 32.183 32.600 -0.026 0.000 1.342 238 M HN 0.216 nan 8.290 nan 0.000 0.405 239 L N -0.608 120.611 121.223 -0.006 0.000 2.201 239 L HA -0.160 4.180 4.340 -0.001 0.000 0.212 239 L C 2.129 179.000 176.870 0.002 0.000 1.105 239 L CA 1.193 56.031 54.840 -0.004 0.000 0.775 239 L CB -0.804 41.253 42.059 -0.002 0.000 0.913 239 L HN 0.410 nan 8.230 nan 0.000 0.440 240 E N 0.405 120.608 120.200 0.006 0.000 2.106 240 E HA -0.168 4.181 4.350 -0.001 0.000 0.192 240 E C 2.320 178.926 176.600 0.010 0.000 0.984 240 E CA 1.064 57.470 56.400 0.009 0.000 0.806 240 E CB -0.018 29.691 29.700 0.014 0.000 0.750 240 E HN 0.466 nan 8.360 nan 0.000 0.458 241 A N 1.185 124.010 122.820 0.009 0.000 1.933 241 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 241 A C 2.020 179.607 177.584 0.005 0.000 1.175 241 A CA 1.065 53.108 52.037 0.009 0.000 0.628 241 A CB -0.177 18.828 19.000 0.008 0.000 0.814 241 A HN 0.018 nan 8.150 nan 0.000 0.444 242 R N -0.076 120.424 120.500 0.001 0.000 2.119 242 R HA 0.027 4.367 4.340 -0.001 0.000 0.222 242 R C 1.505 177.806 176.300 0.002 0.000 1.088 242 R CA 0.631 56.730 56.100 -0.001 0.000 0.984 242 R CB -1.187 29.110 30.300 -0.005 0.000 0.884 242 R HN 0.468 nan 8.270 nan 0.000 0.447 243 G N 0.000 108.802 108.800 0.003 0.000 5.446 243 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 243 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 243 G CA 0.000 45.103 45.100 0.005 0.000 0.502 243 G HN 0.000 nan 8.290 nan 0.000 0.925