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 2hrb_1_A DATA FIRST_RESID 5 DATA SEQUENCE SRVALVTGAN RGIGLAIARE LCRQFSGDVV LTARDVARGQ AAVQQLQAEG DATA SEQUENCE LSPRFHQLDI DDLQSIRALR DFLRKEYGGL NVLVNNAAVA FKSDDPMPFD DATA SEQUENCE IKAEMTLKTN FFATRNMCNE LLPIMKPHGR VVNISSLQCL RAFENCSEDL DATA SEQUENCE QERFHSETLT EGDLVDLMKK FVEDTKNEVH EREGWPNSPY GVSKLGVTVL DATA SEQUENCE SRILARRLDE KRKADRILVN ACCPGPVKTD MDGKDSIRTV EEGAETPVYL DATA SEQUENCE ALLPPDATEP QGQLVHDKVV QNW 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.725 174.600 0.208 0.000 1.055 5 S CA 0.000 58.310 58.200 0.184 0.000 1.107 5 S CB 0.000 63.249 63.200 0.081 0.000 0.593 6 R N 0.946 121.514 120.500 0.113 0.000 2.500 6 R HA 0.743 5.080 4.340 -0.004 0.000 0.275 6 R C -1.021 175.360 176.300 0.135 0.000 1.051 6 R CA 0.123 56.288 56.100 0.108 0.000 1.088 6 R CB 1.841 32.149 30.300 0.013 0.000 1.063 6 R HN 0.228 nan 8.270 nan 0.000 0.511 7 V N 1.172 121.148 119.914 0.104 0.000 2.777 7 V HA 0.706 4.824 4.120 -0.004 0.000 0.306 7 V C -1.413 174.485 176.094 -0.326 0.000 1.112 7 V CA -0.442 61.732 62.300 -0.210 0.000 0.917 7 V CB 1.900 33.079 31.823 -1.073 0.000 1.018 7 V HN 0.921 nan 8.190 nan 0.000 0.426 8 A N 6.236 128.690 122.820 -0.609 0.000 2.340 8 A HA 0.980 5.297 4.320 -0.004 0.000 0.331 8 A C -1.246 176.112 177.584 -0.377 0.000 1.140 8 A CA -0.665 50.929 52.037 -0.738 0.000 0.801 8 A CB 1.673 19.899 19.000 -1.291 0.000 1.234 8 A HN 1.372 nan 8.150 nan 0.000 0.469 9 L N 2.003 123.060 121.223 -0.277 0.000 2.422 9 L HA 0.763 5.101 4.340 -0.004 0.000 0.264 9 L C -1.643 175.148 176.870 -0.133 0.000 0.984 9 L CA -0.654 54.086 54.840 -0.167 0.000 0.819 9 L CB 2.232 44.213 42.059 -0.129 0.000 1.330 9 L HN 0.481 nan 8.230 nan 0.000 0.410 10 V N 2.073 121.931 119.914 -0.092 0.000 2.540 10 V HA 0.527 4.644 4.120 -0.004 0.000 0.302 10 V C 0.143 176.210 176.094 -0.046 0.000 1.035 10 V CA -0.440 61.821 62.300 -0.065 0.000 0.873 10 V CB 1.960 33.756 31.823 -0.045 0.000 0.992 10 V HN 0.845 nan 8.190 nan 0.000 0.428 11 T N 0.394 114.923 114.554 -0.041 0.000 2.922 11 T HA 0.581 4.928 4.350 -0.004 0.000 0.285 11 T C 0.895 175.590 174.700 -0.009 0.000 1.005 11 T CA 0.292 62.374 62.100 -0.028 0.000 1.061 11 T CB 1.381 70.229 68.868 -0.034 0.000 1.007 11 T HN 2.068 nan 8.240 nan 0.000 0.502 12 G N 1.006 109.809 108.800 0.006 0.000 2.338 12 G HA2 0.014 3.971 3.960 -0.004 0.000 0.296 12 G HA3 0.014 3.971 3.960 -0.004 0.000 0.296 12 G C 0.554 175.468 174.900 0.023 0.000 1.040 12 G CA -0.010 45.100 45.100 0.017 0.000 1.004 12 G HN 1.583 nan 8.290 nan 0.000 0.509 13 A N -0.023 122.820 122.820 0.038 0.000 2.465 13 A HA 0.320 4.637 4.320 -0.004 0.000 0.255 13 A C 1.851 179.469 177.584 0.056 0.000 1.274 13 A CA 0.808 52.869 52.037 0.040 0.000 0.920 13 A CB -0.128 18.893 19.000 0.035 0.000 1.033 13 A HN 0.762 nan 8.150 nan 0.000 0.516 14 N N 1.026 119.761 118.700 0.060 0.000 2.446 14 N HA -0.034 4.704 4.740 -0.004 0.000 0.179 14 N C 0.597 176.122 175.510 0.025 0.000 1.054 14 N CA 0.445 53.525 53.050 0.050 0.000 0.905 14 N CB 0.112 38.629 38.487 0.051 0.000 0.973 14 N HN 0.736 nan 8.380 nan 0.000 0.448 15 R N -2.154 118.358 120.500 0.021 0.000 2.762 15 R HA 0.513 4.851 4.340 -0.004 0.000 0.271 15 R C 0.247 176.552 176.300 0.009 0.000 1.038 15 R CA -0.277 55.830 56.100 0.011 0.000 0.906 15 R CB 0.302 30.606 30.300 0.006 0.000 1.259 15 R HN -0.061 nan 8.270 nan 0.000 0.457 16 G N 0.750 109.553 108.800 0.005 0.000 2.564 16 G HA2 -0.333 3.625 3.960 -0.004 0.000 0.273 16 G HA3 -0.333 3.625 3.960 -0.004 0.000 0.273 16 G C 0.712 175.617 174.900 0.007 0.000 1.242 16 G CA 0.388 45.490 45.100 0.004 0.000 0.951 16 G HN 0.634 nan 8.290 nan 0.000 0.564 17 I N 1.706 122.281 120.570 0.008 0.000 2.286 17 I HA -0.043 4.125 4.170 -0.004 0.000 0.248 17 I C 3.060 179.183 176.117 0.010 0.000 1.115 17 I CA 1.930 63.236 61.300 0.011 0.000 1.392 17 I CB -0.683 37.326 38.000 0.015 0.000 1.065 17 I HN 0.670 nan 8.210 nan 0.000 0.418 18 G N 1.099 109.905 108.800 0.009 0.000 2.440 18 G HA2 -0.266 3.691 3.960 -0.004 0.000 0.218 18 G HA3 -0.266 3.691 3.960 -0.004 0.000 0.218 18 G C 1.644 176.551 174.900 0.012 0.000 1.154 18 G CA 0.726 45.830 45.100 0.007 0.000 0.767 18 G HN 0.269 nan 8.290 nan 0.000 0.552 19 L N 1.471 122.703 121.223 0.016 0.000 2.012 19 L HA 0.105 4.443 4.340 -0.004 0.000 0.210 19 L C 3.058 179.938 176.870 0.017 0.000 1.073 19 L CA 2.249 57.101 54.840 0.020 0.000 0.748 19 L CB -0.833 41.238 42.059 0.019 0.000 0.891 19 L HN 0.238 nan 8.230 nan 0.000 0.431 20 A N -0.459 122.369 122.820 0.014 0.000 1.933 20 A HA -0.185 4.132 4.320 -0.004 0.000 0.218 20 A C 2.266 179.859 177.584 0.015 0.000 1.175 20 A CA 2.110 54.155 52.037 0.014 0.000 0.628 20 A CB -0.874 18.134 19.000 0.013 0.000 0.814 20 A HN 0.542 nan 8.150 nan 0.000 0.444 21 I N -0.415 120.161 120.570 0.010 0.000 2.252 21 I HA -0.237 3.931 4.170 -0.004 0.000 0.245 21 I C 2.966 179.084 176.117 0.001 0.000 1.102 21 I CA 0.963 62.266 61.300 0.005 0.000 1.385 21 I CB -0.333 37.664 38.000 -0.005 0.000 1.064 21 I HN 0.342 nan 8.210 nan 0.000 0.414 22 A N 0.872 123.694 122.820 0.003 0.000 1.877 22 A HA -0.261 4.057 4.320 -0.004 0.000 0.216 22 A C 2.446 180.043 177.584 0.022 0.000 1.186 22 A CA 1.899 53.940 52.037 0.006 0.000 0.620 22 A CB -0.703 18.309 19.000 0.021 0.000 0.822 22 A HN 0.357 nan 8.150 nan 0.000 0.443 23 R N -0.584 119.932 120.500 0.026 0.000 2.094 23 R HA -0.183 4.154 4.340 -0.004 0.000 0.239 23 R C 1.962 178.283 176.300 0.036 0.000 1.137 23 R CA 1.835 57.954 56.100 0.031 0.000 0.943 23 R CB -0.259 30.056 30.300 0.026 0.000 0.850 23 R HN 0.447 nan 8.270 nan 0.000 0.433 24 E N 0.665 120.885 120.200 0.032 0.000 2.106 24 E HA -0.151 4.196 4.350 -0.004 0.000 0.192 24 E C 2.116 178.750 176.600 0.056 0.000 0.984 24 E CA 0.919 57.343 56.400 0.040 0.000 0.806 24 E CB -0.140 29.581 29.700 0.035 0.000 0.750 24 E HN 0.433 nan 8.360 nan 0.000 0.458 25 L N -0.035 121.216 121.223 0.047 0.000 2.083 25 L HA -0.205 4.133 4.340 -0.004 0.000 0.209 25 L C 2.654 179.601 176.870 0.129 0.000 1.083 25 L CA 0.798 55.683 54.840 0.075 0.000 0.752 25 L CB -0.446 41.598 42.059 -0.024 0.000 0.899 25 L HN 0.173 nan 8.230 nan 0.000 0.433 26 C N -0.126 119.227 119.300 0.089 0.000 2.413 26 C HA -0.168 4.290 4.460 -0.004 0.000 0.277 26 C C 2.917 177.960 174.990 0.088 0.000 1.265 26 C CA 0.895 59.969 59.018 0.095 0.000 1.752 26 C CB -1.009 26.773 27.740 0.069 0.000 1.998 26 C HN 0.447 nan 8.230 nan 0.000 0.489 27 R N -0.245 120.298 120.500 0.072 0.000 2.119 27 R HA -0.034 4.303 4.340 -0.004 0.000 0.222 27 R C 2.082 178.419 176.300 0.063 0.000 1.088 27 R CA 0.968 57.103 56.100 0.058 0.000 0.984 27 R CB -0.117 30.210 30.300 0.045 0.000 0.884 27 R HN 0.656 nan 8.270 nan 0.000 0.447 28 Q N -1.193 118.661 119.800 0.090 0.000 2.322 28 Q HA 0.130 4.468 4.340 -0.004 0.000 0.250 28 Q C -0.479 175.593 176.000 0.119 0.000 0.853 28 Q CA -0.244 55.611 55.803 0.087 0.000 0.951 28 Q CB 0.646 29.436 28.738 0.086 0.000 1.114 28 Q HN 0.082 nan 8.270 nan 0.000 0.523 29 F N 1.541 121.491 119.950 -0.001 0.000 2.411 29 F HA 0.259 4.778 4.527 -0.014 0.000 0.350 29 F C 0.170 175.966 175.800 -0.007 0.000 1.114 29 F CA -0.659 57.336 58.000 -0.009 0.000 1.135 29 F CB 1.479 40.469 39.000 -0.017 0.000 1.120 29 F HN -0.289 nan 8.300 nan 0.000 0.495 30 S N 5.060 120.326 115.700 -0.725 0.000 3.072 30 S HA 0.608 5.075 4.470 -0.004 0.000 0.306 30 S C 0.087 174.222 174.600 -0.774 0.000 1.207 30 S CA 0.600 58.467 58.200 -0.555 0.000 1.008 30 S CB -1.246 61.727 63.200 -0.378 0.000 1.390 30 S HN 1.271 nan 8.310 nan 0.000 0.523 31 G N 3.469 112.038 108.800 -0.385 0.000 2.356 31 G HA2 0.132 4.090 3.960 -0.004 0.000 0.288 31 G HA3 0.132 4.090 3.960 -0.004 0.000 0.288 31 G C -2.047 172.988 174.900 0.225 0.000 1.302 31 G CA -0.953 44.095 45.100 -0.087 0.000 0.887 31 G HN 0.448 nan 8.290 nan 0.000 0.521 32 D N -0.501 120.049 120.400 0.250 0.000 2.313 32 D HA 0.515 5.152 4.640 -0.004 0.000 0.247 32 D C 0.100 176.491 176.300 0.152 0.000 1.094 32 D CA 0.074 54.191 54.000 0.195 0.000 0.925 32 D CB 1.866 42.783 40.800 0.196 0.000 1.188 32 D HN 0.300 nan 8.370 nan 0.000 0.430 33 V N 1.864 121.844 119.914 0.110 0.000 2.448 33 V HA 0.260 4.378 4.120 -0.004 0.000 0.295 33 V C -0.042 176.074 176.094 0.037 0.000 1.025 33 V CA -0.819 61.492 62.300 0.019 0.000 0.859 33 V CB 1.905 33.750 31.823 0.037 0.000 0.988 33 V HN 0.233 nan 8.190 nan 0.000 0.431 34 V N 6.401 126.310 119.914 -0.008 0.000 2.333 34 V HA 0.373 4.490 4.120 -0.004 0.000 0.274 34 V C -0.033 176.061 176.094 0.000 0.000 1.028 34 V CA -0.392 61.928 62.300 0.035 0.000 0.851 34 V CB 1.416 33.274 31.823 0.058 0.000 1.000 34 V HN 0.726 nan 8.190 nan 0.000 0.456 35 L N 6.306 127.560 121.223 0.051 0.000 2.319 35 L HA 0.596 4.933 4.340 -0.004 0.000 0.280 35 L C 0.594 177.480 176.870 0.027 0.000 1.099 35 L CA 0.308 55.191 54.840 0.073 0.000 0.828 35 L CB 1.256 43.410 42.059 0.158 0.000 1.150 35 L HN 0.879 nan 8.230 nan 0.000 0.442 36 T N 2.347 116.889 114.554 -0.019 0.000 2.908 36 T HA 0.915 5.262 4.350 -0.004 0.000 0.290 36 T C -0.611 174.119 174.700 0.051 0.000 1.034 36 T CA -0.366 61.660 62.100 -0.123 0.000 1.010 36 T CB 1.994 70.771 68.868 -0.152 0.000 1.068 36 T HN 0.873 nan 8.240 nan 0.000 0.481 37 A N 1.845 124.727 122.820 0.104 0.000 2.604 37 A HA 0.653 4.970 4.320 -0.004 0.000 0.295 37 A C 0.792 178.464 177.584 0.147 0.000 1.067 37 A CA -0.833 51.311 52.037 0.178 0.000 0.683 37 A CB 1.333 20.504 19.000 0.286 0.000 1.281 37 A HN 1.053 nan 8.150 nan 0.000 0.407 38 R N 0.426 120.985 120.500 0.098 0.000 2.119 38 R HA 0.039 4.377 4.340 -0.004 0.000 0.222 38 R C -0.220 176.135 176.300 0.091 0.000 1.088 38 R CA 1.102 57.249 56.100 0.078 0.000 0.984 38 R CB 0.118 30.449 30.300 0.053 0.000 0.884 38 R HN 0.521 nan 8.270 nan 0.000 0.447 39 D N 1.148 121.603 120.400 0.093 0.000 2.412 39 D HA 0.090 4.728 4.640 -0.004 0.000 0.224 39 D C 1.018 177.362 176.300 0.073 0.000 1.093 39 D CA -0.355 53.682 54.000 0.062 0.000 0.850 39 D CB 2.033 42.853 40.800 0.034 0.000 1.046 39 D HN -0.097 nan 8.370 nan 0.000 0.507 40 V N 4.279 124.233 119.914 0.068 0.000 2.407 40 V HA -0.221 3.897 4.120 -0.004 0.000 0.248 40 V C 2.469 178.440 176.094 -0.204 0.000 1.055 40 V CA 2.079 64.375 62.300 -0.007 0.000 1.049 40 V CB -0.637 31.211 31.823 0.042 0.000 0.662 40 V HN 0.691 nan 8.190 nan 0.000 0.455 41 A N 0.024 122.776 122.820 -0.113 0.000 1.877 41 A HA -0.218 4.100 4.320 -0.004 0.000 0.216 41 A C 2.399 179.904 177.584 -0.133 0.000 1.186 41 A CA 1.782 53.745 52.037 -0.124 0.000 0.620 41 A CB -0.477 18.481 19.000 -0.070 0.000 0.822 41 A HN 0.493 nan 8.150 nan 0.000 0.443 42 R N -0.966 119.483 120.500 -0.084 0.000 2.081 42 R HA -0.104 4.234 4.340 -0.004 0.000 0.235 42 R C 2.420 178.668 176.300 -0.088 0.000 1.131 42 R CA 1.176 57.240 56.100 -0.060 0.000 0.960 42 R CB -0.660 29.632 30.300 -0.013 0.000 0.856 42 R HN 0.539 nan 8.270 nan 0.000 0.436 43 G N 0.783 109.511 108.800 -0.120 0.000 2.418 43 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.217 43 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.217 43 G C 1.323 175.948 174.900 -0.458 0.000 1.158 43 G CA 0.317 45.327 45.100 -0.150 0.000 0.771 43 G HN 0.247 nan 8.290 nan 0.000 0.545 44 Q N 0.339 119.722 119.800 -0.695 0.000 2.123 44 Q HA 0.052 4.389 4.340 -0.004 0.000 0.199 44 Q C 2.984 178.839 176.000 -0.241 0.000 0.966 44 Q CA 1.130 56.614 55.803 -0.532 0.000 0.845 44 Q CB -0.388 28.052 28.738 -0.496 0.000 0.907 44 Q HN 0.461 nan 8.270 nan 0.000 0.439 45 A N 1.452 124.162 122.820 -0.182 0.000 1.933 45 A HA -0.101 4.216 4.320 -0.004 0.000 0.218 45 A C 2.354 179.898 177.584 -0.068 0.000 1.175 45 A CA 1.795 53.772 52.037 -0.100 0.000 0.628 45 A CB -0.587 18.367 19.000 -0.076 0.000 0.814 45 A HN 0.366 nan 8.150 nan 0.000 0.444 46 A N -0.621 122.162 122.820 -0.061 0.000 1.898 46 A HA 0.034 4.351 4.320 -0.004 0.000 0.216 46 A C 2.225 179.807 177.584 -0.003 0.000 1.181 46 A CA 1.650 53.677 52.037 -0.017 0.000 0.620 46 A CB -0.951 18.055 19.000 0.011 0.000 0.819 46 A HN 0.370 nan 8.150 nan 0.000 0.442 47 V N 0.175 120.082 119.914 -0.012 0.000 2.287 47 V HA -0.368 3.750 4.120 -0.004 0.000 0.248 47 V C 2.678 178.772 176.094 0.001 0.000 1.053 47 V CA 2.423 64.732 62.300 0.015 0.000 1.027 47 V CB -0.967 30.870 31.823 0.025 0.000 0.646 47 V HN 0.656 nan 8.190 nan 0.000 0.447 48 Q N -0.682 119.101 119.800 -0.028 0.000 2.135 48 Q HA -0.300 4.038 4.340 -0.004 0.000 0.204 48 Q C 2.360 178.354 176.000 -0.009 0.000 0.981 48 Q CA 1.953 57.744 55.803 -0.021 0.000 0.856 48 Q CB -0.217 28.499 28.738 -0.037 0.000 0.902 48 Q HN 0.725 nan 8.270 nan 0.000 0.425 49 Q N 0.755 120.550 119.800 -0.009 0.000 2.050 49 Q HA -0.182 4.155 4.340 -0.004 0.000 0.202 49 Q C 2.074 178.078 176.000 0.008 0.000 0.980 49 Q CA 1.136 56.938 55.803 -0.002 0.000 0.840 49 Q CB -0.031 28.705 28.738 -0.003 0.000 0.898 49 Q HN 0.397 nan 8.270 nan 0.000 0.424 50 L N 0.234 121.466 121.223 0.015 0.000 2.056 50 L HA -0.208 4.130 4.340 -0.004 0.000 0.207 50 L C 2.610 179.494 176.870 0.024 0.000 1.078 50 L CA 1.290 56.144 54.840 0.023 0.000 0.749 50 L CB -0.502 41.578 42.059 0.034 0.000 0.901 50 L HN 0.356 nan 8.230 nan 0.000 0.433 51 Q N -0.107 119.707 119.800 0.023 0.000 2.135 51 Q HA -0.217 4.121 4.340 -0.004 0.000 0.204 51 Q C 2.370 178.380 176.000 0.016 0.000 0.981 51 Q CA 1.732 57.548 55.803 0.022 0.000 0.856 51 Q CB -0.251 28.498 28.738 0.019 0.000 0.902 51 Q HN 0.569 nan 8.270 nan 0.000 0.425 52 A N 0.949 123.775 122.820 0.010 0.000 2.014 52 A HA -0.178 4.140 4.320 -0.004 0.000 0.218 52 A C 1.615 179.205 177.584 0.010 0.000 1.163 52 A CA 1.107 53.148 52.037 0.008 0.000 0.652 52 A CB -0.210 18.792 19.000 0.003 0.000 0.808 52 A HN 0.328 nan 8.150 nan 0.000 0.449 53 E N -1.438 118.770 120.200 0.013 0.000 2.418 53 E HA 0.166 4.513 4.350 -0.004 0.000 0.197 53 E C 1.177 177.787 176.600 0.017 0.000 1.026 53 E CA 0.373 56.782 56.400 0.014 0.000 0.862 53 E CB -0.136 29.574 29.700 0.017 0.000 0.799 53 E HN 0.753 nan 8.360 nan 0.000 0.518 54 G N 0.695 109.506 108.800 0.019 0.000 2.144 54 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.218 54 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.218 54 G C 0.109 175.025 174.900 0.028 0.000 0.988 54 G CA -0.203 44.909 45.100 0.021 0.000 0.659 54 G HN 0.091 nan 8.290 nan 0.000 0.522 55 L N 0.156 121.398 121.223 0.031 0.000 2.431 55 L HA 0.732 5.069 4.340 -0.004 0.000 0.260 55 L C 0.907 177.806 176.870 0.048 0.000 1.098 55 L CA -0.610 54.255 54.840 0.041 0.000 0.800 55 L CB 1.761 43.845 42.059 0.042 0.000 1.210 55 L HN 0.035 nan 8.230 nan 0.000 0.465 56 S N 0.493 116.229 115.700 0.060 0.000 2.474 56 S HA 0.255 4.723 4.470 -0.004 0.000 0.224 56 S C -2.253 172.401 174.600 0.091 0.000 1.209 56 S CA -0.818 57.424 58.200 0.071 0.000 1.212 56 S CB 0.167 63.410 63.200 0.070 0.000 1.137 56 S HN 0.430 nan 8.310 nan 0.000 0.446 57 P HA 0.286 nan 4.420 nan 0.000 0.274 57 P C -0.478 176.903 177.300 0.135 0.000 1.237 57 P CA -0.434 62.730 63.100 0.107 0.000 0.793 57 P CB 0.879 32.638 31.700 0.097 0.000 0.977 58 R N 0.506 121.102 120.500 0.160 0.000 2.573 58 R HA 0.542 4.880 4.340 -0.004 0.000 0.272 58 R C -0.361 176.066 176.300 0.212 0.000 1.009 58 R CA -0.603 55.615 56.100 0.196 0.000 1.059 58 R CB 0.756 31.207 30.300 0.252 0.000 1.112 58 R HN 0.439 nan 8.270 nan 0.000 0.517 59 F N 1.647 121.620 119.950 0.039 0.000 2.480 59 F HA 0.358 4.882 4.527 -0.004 0.000 0.329 59 F C -0.478 175.287 175.800 -0.058 0.000 1.091 59 F CA -0.486 57.510 58.000 -0.006 0.000 0.972 59 F CB 1.271 40.251 39.000 -0.033 0.000 1.150 59 F HN 0.338 nan 8.300 nan 0.000 0.467 60 H N 5.137 123.440 119.070 -1.279 0.000 2.865 60 H HA 0.188 4.742 4.556 -0.003 0.000 0.362 60 H C -1.159 173.290 175.328 -1.466 0.000 1.114 60 H CA -0.598 54.734 56.048 -1.193 0.000 1.208 60 H CB 2.029 31.294 29.762 -0.829 0.000 1.727 60 H HN 0.640 nan 8.280 nan 0.000 0.534 61 Q N 3.219 122.440 119.800 -0.965 0.000 2.395 61 Q HA 0.174 4.512 4.340 -0.004 0.000 0.271 61 Q C -1.288 174.654 176.000 -0.096 0.000 1.026 61 Q CA -0.118 55.472 55.803 -0.356 0.000 0.900 61 Q CB 0.494 29.168 28.738 -0.108 0.000 1.266 61 Q HN 0.508 nan 8.270 nan 0.000 0.430 62 L N 4.360 125.553 121.223 -0.050 0.000 2.661 62 L HA 0.332 4.670 4.340 -0.004 0.000 0.263 62 L C -1.848 175.026 176.870 0.007 0.000 0.956 62 L CA -0.327 54.504 54.840 -0.014 0.000 0.918 62 L CB 1.915 43.945 42.059 -0.047 0.000 1.280 62 L HN 0.552 nan 8.230 nan 0.000 0.416 63 D N 4.733 125.143 120.400 0.016 0.000 2.392 63 D HA 0.280 4.918 4.640 -0.004 0.000 0.228 63 D C 1.339 177.648 176.300 0.014 0.000 1.074 63 D CA -0.382 53.631 54.000 0.021 0.000 0.838 63 D CB 1.237 42.055 40.800 0.029 0.000 1.067 63 D HN 0.687 nan 8.370 nan 0.000 0.511 64 I N 0.549 121.125 120.570 0.011 0.000 2.756 64 I HA -0.056 4.111 4.170 -0.004 0.000 0.262 64 I C 0.493 176.619 176.117 0.016 0.000 1.225 64 I CA 0.711 62.013 61.300 0.004 0.000 1.472 64 I CB 0.165 38.160 38.000 -0.008 0.000 1.094 64 I HN 0.023 nan 8.210 nan 0.000 0.454 65 D N 1.128 121.545 120.400 0.028 0.000 2.363 65 D HA -0.033 4.605 4.640 -0.004 0.000 0.220 65 D C 0.235 176.550 176.300 0.025 0.000 0.994 65 D CA 0.914 54.936 54.000 0.036 0.000 0.890 65 D CB -0.149 40.680 40.800 0.048 0.000 0.906 65 D HN 0.432 nan 8.370 nan 0.000 0.530 66 D N 0.563 120.975 120.400 0.020 0.000 2.441 66 D HA 0.039 4.677 4.640 -0.004 0.000 0.231 66 D C 1.016 177.323 176.300 0.012 0.000 1.073 66 D CA -0.565 53.444 54.000 0.016 0.000 0.850 66 D CB 1.209 42.020 40.800 0.018 0.000 1.062 66 D HN -0.183 nan 8.370 nan 0.000 0.524 67 L N 3.853 125.082 121.223 0.009 0.000 2.079 67 L HA -0.161 4.177 4.340 -0.004 0.000 0.210 67 L C 1.889 178.764 176.870 0.009 0.000 1.081 67 L CA 1.764 56.608 54.840 0.006 0.000 0.752 67 L CB -0.210 41.852 42.059 0.005 0.000 0.896 67 L HN 0.438 nan 8.230 nan 0.000 0.433 68 Q N -1.073 118.734 119.800 0.012 0.000 2.170 68 Q HA -0.182 4.156 4.340 -0.004 0.000 0.203 68 Q C 2.498 178.512 176.000 0.023 0.000 0.976 68 Q CA 1.599 57.412 55.803 0.017 0.000 0.858 68 Q CB -0.670 28.078 28.738 0.016 0.000 0.907 68 Q HN 0.615 nan 8.270 nan 0.000 0.433 69 S N 0.228 115.941 115.700 0.022 0.000 2.355 69 S HA -0.052 4.415 4.470 -0.004 0.000 0.222 69 S C 1.994 176.604 174.600 0.017 0.000 1.031 69 S CA 0.540 58.757 58.200 0.028 0.000 0.993 69 S CB -0.103 63.111 63.200 0.023 0.000 0.859 69 S HN 0.318 nan 8.310 nan 0.000 0.453 70 I N 1.001 121.573 120.570 0.003 0.000 2.163 70 I HA -0.211 3.957 4.170 -0.004 0.000 0.243 70 I C 2.830 178.940 176.117 -0.012 0.000 1.085 70 I CA 1.443 62.735 61.300 -0.013 0.000 1.347 70 I CB -0.408 37.584 38.000 -0.014 0.000 1.044 70 I HN 0.274 nan 8.210 nan 0.000 0.408 71 R N 0.641 121.142 120.500 0.002 0.000 2.092 71 R HA -0.060 4.278 4.340 -0.004 0.000 0.231 71 R C 2.490 178.802 176.300 0.021 0.000 1.119 71 R CA 1.251 57.355 56.100 0.008 0.000 0.970 71 R CB -0.378 29.929 30.300 0.012 0.000 0.864 71 R HN 0.360 nan 8.270 nan 0.000 0.440 72 A N 1.252 124.094 122.820 0.038 0.000 1.940 72 A HA -0.175 4.142 4.320 -0.004 0.000 0.219 72 A C 2.053 179.660 177.584 0.039 0.000 1.176 72 A CA 1.168 53.251 52.037 0.077 0.000 0.631 72 A CB -0.433 18.639 19.000 0.119 0.000 0.814 72 A HN 0.254 nan 8.150 nan 0.000 0.446 73 L N -0.139 121.043 121.223 -0.069 0.000 2.056 73 L HA -0.094 4.244 4.340 -0.004 0.000 0.207 73 L C 2.422 179.248 176.870 -0.073 0.000 1.078 73 L CA 2.358 57.027 54.840 -0.284 0.000 0.749 73 L CB -0.643 41.264 42.059 -0.252 0.000 0.901 73 L HN 0.466 nan 8.230 nan 0.000 0.433 74 R N -0.488 119.994 120.500 -0.030 0.000 2.083 74 R HA -0.201 4.136 4.340 -0.004 0.000 0.237 74 R C 1.871 178.180 176.300 0.015 0.000 1.137 74 R CA 2.143 58.239 56.100 -0.007 0.000 0.951 74 R CB -0.429 29.866 30.300 -0.009 0.000 0.851 74 R HN 0.437 nan 8.270 nan 0.000 0.434 75 D N -0.055 120.367 120.400 0.036 0.000 2.097 75 D HA -0.180 4.457 4.640 -0.004 0.000 0.195 75 D C 1.583 177.928 176.300 0.074 0.000 0.989 75 D CA 1.190 55.219 54.000 0.049 0.000 0.827 75 D CB -0.521 40.318 40.800 0.065 0.000 0.966 75 D HN 0.230 nan 8.370 nan 0.000 0.456 76 F N 1.476 121.403 119.950 -0.038 0.000 2.091 76 F HA -0.212 4.312 4.527 -0.005 0.000 0.299 76 F C 2.058 177.862 175.800 0.007 0.000 1.103 76 F CA 1.391 59.379 58.000 -0.021 0.000 1.228 76 F CB -0.403 38.549 39.000 -0.080 0.000 0.984 76 F HN -0.092 nan 8.300 nan 0.000 0.477 77 L N -0.219 120.937 121.223 -0.112 0.000 2.017 77 L HA -0.204 4.134 4.340 -0.004 0.000 0.208 77 L C 2.796 179.618 176.870 -0.081 0.000 1.073 77 L CA 1.097 55.874 54.840 -0.105 0.000 0.745 77 L CB -0.697 41.368 42.059 0.010 0.000 0.894 77 L HN 0.049 nan 8.230 nan 0.000 0.432 78 R N 0.463 120.928 120.500 -0.059 0.000 2.081 78 R HA -0.186 4.152 4.340 -0.004 0.000 0.235 78 R C 2.196 178.443 176.300 -0.087 0.000 1.131 78 R CA 1.436 57.507 56.100 -0.048 0.000 0.960 78 R CB -0.424 29.859 30.300 -0.028 0.000 0.856 78 R HN 0.367 nan 8.270 nan 0.000 0.436 79 K N 0.482 120.805 120.400 -0.129 0.000 2.031 79 K HA -0.104 4.213 4.320 -0.004 0.000 0.205 79 K C 1.531 177.988 176.600 -0.238 0.000 1.049 79 K CA 1.271 57.473 56.287 -0.143 0.000 0.939 79 K CB 0.184 32.623 32.500 -0.101 0.000 0.717 79 K HN -0.019 nan 8.250 nan 0.000 0.438 80 E N -0.793 119.151 120.200 -0.426 0.000 2.250 80 E HA -0.062 4.285 4.350 -0.004 0.000 0.192 80 E C 1.022 177.168 176.600 -0.756 0.000 0.986 80 E CA 0.928 56.932 56.400 -0.661 0.000 0.849 80 E CB 0.272 29.356 29.700 -1.028 0.000 0.797 80 E HN 0.453 nan 8.360 nan 0.000 0.482 81 Y N -0.937 119.233 120.300 -0.216 0.000 2.471 81 Y HA 0.325 4.875 4.550 -0.001 0.000 0.249 81 Y C 1.451 177.298 175.900 -0.087 0.000 1.116 81 Y CA 0.199 58.224 58.100 -0.126 0.000 1.240 81 Y CB 1.123 39.516 38.460 -0.113 0.000 1.251 81 Y HN 0.092 nan 8.280 nan 0.000 0.527 82 G N 0.292 109.103 108.800 0.018 0.000 2.155 82 G HA2 0.028 3.985 3.960 -0.004 0.000 0.257 82 G HA3 0.028 3.985 3.960 -0.004 0.000 0.257 82 G C 0.625 175.536 174.900 0.019 0.000 0.983 82 G CA 0.348 45.452 45.100 0.006 0.000 0.676 82 G HN 1.085 nan 8.290 nan 0.000 0.528 83 G N -1.815 107.007 108.800 0.038 0.000 2.334 83 G HA2 0.506 4.463 3.960 -0.004 0.000 0.249 83 G HA3 0.506 4.463 3.960 -0.004 0.000 0.249 83 G C -1.672 173.229 174.900 0.003 0.000 1.327 83 G CA 0.049 45.157 45.100 0.013 0.000 0.979 83 G HN 1.560 nan 8.290 nan 0.000 0.471 84 L N 0.160 121.369 121.223 -0.024 0.000 2.431 84 L HA 0.717 5.054 4.340 -0.004 0.000 0.266 84 L C 0.360 177.205 176.870 -0.041 0.000 0.978 84 L CA -0.621 54.181 54.840 -0.062 0.000 0.822 84 L CB 2.016 44.032 42.059 -0.072 0.000 1.310 84 L HN 0.603 nan 8.230 nan 0.000 0.409 85 N N 1.883 120.559 118.700 -0.041 0.000 2.439 85 N HA 0.248 4.985 4.740 -0.004 0.000 0.176 85 N C -0.787 174.701 175.510 -0.037 0.000 1.029 85 N CA 0.348 53.411 53.050 0.021 0.000 0.886 85 N CB 0.599 39.194 38.487 0.179 0.000 1.057 85 N HN 0.257 nan 8.380 nan 0.000 0.437 86 V N 1.366 121.184 119.914 -0.160 0.000 2.686 86 V HA 0.437 4.554 4.120 -0.004 0.000 0.306 86 V C -1.578 174.397 176.094 -0.198 0.000 1.065 86 V CA -0.887 61.290 62.300 -0.205 0.000 0.894 86 V CB 2.320 33.919 31.823 -0.373 0.000 1.004 86 V HN 0.014 nan 8.190 nan 0.000 0.424 87 L N 6.586 127.727 121.223 -0.137 0.000 2.376 87 L HA 0.755 5.093 4.340 -0.004 0.000 0.275 87 L C -0.871 175.940 176.870 -0.099 0.000 0.987 87 L CA -0.161 54.609 54.840 -0.117 0.000 0.828 87 L CB 1.943 43.949 42.059 -0.089 0.000 1.249 87 L HN 0.413 nan 8.230 nan 0.000 0.409 88 V N 5.231 125.086 119.914 -0.097 0.000 2.313 88 V HA 0.432 4.550 4.120 -0.004 0.000 0.278 88 V C -0.075 175.983 176.094 -0.059 0.000 1.017 88 V CA -0.663 61.594 62.300 -0.072 0.000 0.823 88 V CB 1.038 32.819 31.823 -0.069 0.000 1.010 88 V HN 0.705 nan 8.190 nan 0.000 0.443 89 N N 3.992 122.660 118.700 -0.053 0.000 2.663 89 N HA 0.078 4.815 4.740 -0.004 0.000 0.250 89 N C 0.872 176.360 175.510 -0.037 0.000 1.129 89 N CA 0.135 53.155 53.050 -0.049 0.000 0.995 89 N CB 0.647 39.100 38.487 -0.058 0.000 1.324 89 N HN 0.773 nan 8.380 nan 0.000 0.512 90 N N 1.301 119.984 118.700 -0.029 0.000 2.432 90 N HA 0.032 4.770 4.740 -0.004 0.000 0.174 90 N C 0.275 175.778 175.510 -0.011 0.000 1.037 90 N CA -0.145 52.895 53.050 -0.016 0.000 0.892 90 N CB 0.248 38.728 38.487 -0.012 0.000 1.049 90 N HN 0.361 nan 8.380 nan 0.000 0.442 91 A N 0.313 123.125 122.820 -0.013 0.000 2.567 91 A HA 0.467 4.785 4.320 -0.004 0.000 0.240 91 A C 0.128 177.707 177.584 -0.008 0.000 1.053 91 A CA 0.614 52.646 52.037 -0.008 0.000 0.755 91 A CB -0.476 18.520 19.000 -0.006 0.000 0.978 91 A HN 0.548 nan 8.150 nan 0.000 0.507 92 A N 1.579 124.397 122.820 -0.003 0.000 2.610 92 A HA 0.726 5.044 4.320 -0.004 0.000 0.291 92 A C -0.474 177.093 177.584 -0.028 0.000 1.086 92 A CA 0.089 52.128 52.037 0.003 0.000 0.677 92 A CB 0.801 19.827 19.000 0.044 0.000 1.278 92 A HN 2.336 nan 8.150 nan 0.000 0.414 93 V N -2.766 117.112 119.914 -0.060 0.000 3.001 93 V HA 1.024 5.141 4.120 -0.004 0.000 0.314 93 V C -0.199 175.751 176.094 -0.240 0.000 1.099 93 V CA -0.371 61.773 62.300 -0.260 0.000 0.989 93 V CB 1.390 32.917 31.823 -0.493 0.000 1.040 93 V HN 2.481 nan 8.190 nan 0.000 0.434 94 A N 2.654 125.200 122.820 -0.457 0.000 2.429 94 A HA 0.838 5.156 4.320 -0.004 0.000 0.289 94 A C -1.390 175.930 177.584 -0.440 0.000 1.043 94 A CA -0.334 51.485 52.037 -0.363 0.000 0.722 94 A CB 1.037 19.755 19.000 -0.471 0.000 1.243 94 A HN 0.810 nan 8.150 nan 0.000 0.415 95 F N 2.345 122.299 119.950 0.007 0.000 2.405 95 F HA 0.441 4.966 4.527 -0.003 0.000 0.355 95 F C 0.846 176.645 175.800 -0.002 0.000 1.121 95 F CA -0.073 57.929 58.000 0.004 0.000 1.112 95 F CB 1.551 40.560 39.000 0.014 0.000 1.126 95 F HN 0.490 nan 8.300 nan 0.000 0.481 96 K N 0.562 121.047 120.400 0.142 0.000 2.148 96 K HA 0.292 4.610 4.320 -0.004 0.000 0.239 96 K C 1.029 177.689 176.600 0.100 0.000 1.018 96 K CA -0.257 56.081 56.287 0.085 0.000 0.923 96 K CB 0.842 33.360 32.500 0.030 0.000 1.117 96 K HN 0.595 nan 8.250 nan 0.000 0.477 97 S N -0.124 115.617 115.700 0.069 0.000 2.547 97 S HA -0.132 4.336 4.470 -0.004 0.000 0.235 97 S C 1.035 175.664 174.600 0.048 0.000 0.980 97 S CA 1.377 59.613 58.200 0.059 0.000 0.941 97 S CB -0.557 62.671 63.200 0.046 0.000 0.763 97 S HN 0.729 nan 8.310 nan 0.000 0.532 98 D N 0.534 120.963 120.400 0.049 0.000 2.355 98 D HA 0.021 4.659 4.640 -0.004 0.000 0.218 98 D C 0.038 176.368 176.300 0.050 0.000 1.004 98 D CA 0.201 54.226 54.000 0.041 0.000 0.880 98 D CB -0.302 40.519 40.800 0.034 0.000 0.911 98 D HN 0.263 nan 8.370 nan 0.000 0.528 99 D N 1.176 121.619 120.400 0.071 0.000 2.483 99 D HA 0.222 4.859 4.640 -0.004 0.000 0.281 99 D C -2.536 173.783 176.300 0.030 0.000 1.174 99 D CA -2.173 51.868 54.000 0.070 0.000 0.938 99 D CB 0.921 41.817 40.800 0.161 0.000 1.002 99 D HN 0.043 nan 8.370 nan 0.000 0.501 100 P HA 0.205 nan 4.420 nan 0.000 0.276 100 P C -0.377 176.906 177.300 -0.027 0.000 1.243 100 P CA -0.193 62.910 63.100 0.004 0.000 0.768 100 P CB 0.501 32.205 31.700 0.007 0.000 0.856 101 M N 2.063 121.645 119.600 -0.030 0.000 2.471 101 M HA 0.573 5.051 4.480 -0.004 0.000 0.284 101 M C -3.049 173.234 176.300 -0.028 0.000 1.203 101 M CA -2.230 53.031 55.300 -0.066 0.000 0.915 101 M CB 1.838 34.341 32.600 -0.162 0.000 1.734 101 M HN -0.042 nan 8.290 nan 0.000 0.485 102 P HA 0.116 nan 4.420 nan 0.000 0.269 102 P C 0.047 177.358 177.300 0.019 0.000 1.215 102 P CA -0.137 62.971 63.100 0.012 0.000 0.780 102 P CB 0.516 32.211 31.700 -0.008 0.000 0.898 103 F N 2.300 122.212 119.950 -0.064 0.000 2.161 103 F HA -0.220 4.305 4.527 -0.004 0.000 0.300 103 F C 1.961 177.677 175.800 -0.139 0.000 1.089 103 F CA 2.304 60.255 58.000 -0.083 0.000 1.282 103 F CB -0.274 38.682 39.000 -0.073 0.000 1.010 103 F HN 0.387 nan 8.300 nan 0.000 0.485 104 D N 0.337 120.629 120.400 -0.180 0.000 2.144 104 D HA -0.210 4.428 4.640 -0.004 0.000 0.200 104 D C 2.176 178.309 176.300 -0.280 0.000 0.978 104 D CA 1.385 55.212 54.000 -0.287 0.000 0.833 104 D CB -0.713 40.001 40.800 -0.144 0.000 0.961 104 D HN 0.276 nan 8.370 nan 0.000 0.470 105 I N 1.435 121.882 120.570 -0.205 0.000 2.226 105 I HA -0.194 3.974 4.170 -0.004 0.000 0.245 105 I C 2.629 178.598 176.117 -0.247 0.000 1.100 105 I CA 0.867 62.047 61.300 -0.199 0.000 1.374 105 I CB -1.070 36.827 38.000 -0.171 0.000 1.057 105 I HN 0.105 nan 8.210 nan 0.000 0.413 106 K N 1.240 121.475 120.400 -0.275 0.000 2.032 106 K HA -0.189 4.129 4.320 -0.004 0.000 0.209 106 K C 2.221 178.717 176.600 -0.174 0.000 1.048 106 K CA 1.776 57.927 56.287 -0.227 0.000 0.927 106 K CB -0.019 32.389 32.500 -0.152 0.000 0.712 106 K HN 0.246 nan 8.250 nan 0.000 0.441 107 A N 1.245 123.826 122.820 -0.398 0.000 1.877 107 A HA -0.234 4.083 4.320 -0.004 0.000 0.216 107 A C 2.054 179.579 177.584 -0.098 0.000 1.186 107 A CA 1.894 53.742 52.037 -0.315 0.000 0.620 107 A CB -0.700 17.843 19.000 -0.761 0.000 0.822 107 A HN 0.616 nan 8.150 nan 0.000 0.443 108 E N -0.652 119.463 120.200 -0.143 0.000 2.058 108 E HA -0.216 4.131 4.350 -0.004 0.000 0.194 108 E C 2.078 178.708 176.600 0.051 0.000 0.997 108 E CA 1.615 57.990 56.400 -0.042 0.000 0.801 108 E CB -0.210 29.435 29.700 -0.092 0.000 0.746 108 E HN 0.658 nan 8.360 nan 0.000 0.450 109 M N -0.064 119.555 119.600 0.032 0.000 2.156 109 M HA -0.105 4.372 4.480 -0.004 0.000 0.264 109 M C 2.394 178.887 176.300 0.323 0.000 1.067 109 M CA 1.705 57.085 55.300 0.133 0.000 1.131 109 M CB -0.178 32.403 32.600 -0.031 0.000 1.368 109 M HN 0.127 nan 8.290 nan 0.000 0.416 110 T N 1.212 115.986 114.554 0.367 0.000 2.708 110 T HA -0.123 4.225 4.350 -0.004 0.000 0.266 110 T C 1.746 176.568 174.700 0.202 0.000 1.037 110 T CA 1.221 63.507 62.100 0.310 0.000 1.146 110 T CB -0.298 68.736 68.868 0.277 0.000 0.865 110 T HN 0.139 nan 8.240 nan 0.000 0.435 111 L N 1.065 122.415 121.223 0.212 0.000 2.141 111 L HA 0.063 4.401 4.340 -0.004 0.000 0.209 111 L C 2.448 179.570 176.870 0.419 0.000 1.094 111 L CA 1.437 56.429 54.840 0.253 0.000 0.763 111 L CB -0.613 41.625 42.059 0.297 0.000 0.908 111 L HN 0.177 nan 8.230 nan 0.000 0.437 112 K N -0.810 119.827 120.400 0.395 0.000 2.015 112 K HA -0.228 4.089 4.320 -0.004 0.000 0.216 112 K C 1.886 178.643 176.600 0.263 0.000 1.052 112 K CA 2.290 58.790 56.287 0.355 0.000 0.937 112 K CB -0.164 32.446 32.500 0.183 0.000 0.719 112 K HN 0.310 nan 8.250 nan 0.000 0.446 113 T N 0.987 115.652 114.554 0.185 0.000 2.735 113 T HA -0.039 4.309 4.350 -0.004 0.000 0.256 113 T C 1.625 176.363 174.700 0.064 0.000 1.042 113 T CA 1.303 63.469 62.100 0.110 0.000 1.147 113 T CB -0.371 68.551 68.868 0.090 0.000 0.865 113 T HN 0.286 nan 8.240 nan 0.000 0.421 114 N N 0.700 119.435 118.700 0.059 0.000 2.120 114 N HA 0.008 4.746 4.740 -0.004 0.000 0.188 114 N C 1.379 176.881 175.510 -0.013 0.000 1.024 114 N CA 0.949 53.997 53.050 -0.003 0.000 0.852 114 N CB -0.371 38.085 38.487 -0.051 0.000 1.003 114 N HN 0.345 nan 8.380 nan 0.000 0.424 115 F N -0.237 119.623 119.950 -0.150 0.000 2.289 115 F HA 0.217 4.741 4.527 -0.005 0.000 0.280 115 F C 1.719 177.362 175.800 -0.262 0.000 1.045 115 F CA 0.381 58.209 58.000 -0.287 0.000 1.236 115 F CB -0.459 38.237 39.000 -0.505 0.000 1.116 115 F HN -0.204 nan 8.300 nan 0.000 0.550 116 F N 1.026 120.927 119.950 -0.082 0.000 2.146 116 F HA -0.027 4.498 4.527 -0.003 0.000 0.298 116 F C 2.607 178.296 175.800 -0.186 0.000 1.096 116 F CA 1.386 59.285 58.000 -0.168 0.000 1.275 116 F CB -1.452 37.579 39.000 0.053 0.000 1.008 116 F HN 0.105 nan 8.300 nan 0.000 0.480 117 A N -0.393 122.464 122.820 0.062 0.000 1.902 117 A HA -0.163 4.155 4.320 -0.004 0.000 0.217 117 A C 2.252 179.789 177.584 -0.078 0.000 1.181 117 A CA 2.241 54.280 52.037 0.003 0.000 0.623 117 A CB -1.338 17.678 19.000 0.028 0.000 0.818 117 A HN 0.340 nan 8.150 nan 0.000 0.443 118 T N -0.644 113.829 114.554 -0.134 0.000 2.684 118 T HA -0.180 4.168 4.350 -0.004 0.000 0.267 118 T C 2.076 176.650 174.700 -0.210 0.000 1.036 118 T CA 1.564 63.568 62.100 -0.159 0.000 1.148 118 T CB -0.272 68.497 68.868 -0.166 0.000 0.863 118 T HN 0.567 nan 8.240 nan 0.000 0.436 119 R N 1.071 121.354 120.500 -0.362 0.000 2.083 119 R HA -0.137 4.200 4.340 -0.004 0.000 0.237 119 R C 2.140 178.341 176.300 -0.165 0.000 1.137 119 R CA 1.685 57.578 56.100 -0.345 0.000 0.951 119 R CB -0.279 29.664 30.300 -0.594 0.000 0.851 119 R HN 0.299 nan 8.270 nan 0.000 0.434 120 N N 0.372 119.005 118.700 -0.112 0.000 2.120 120 N HA -0.168 4.570 4.740 -0.004 0.000 0.188 120 N C 1.791 177.271 175.510 -0.051 0.000 1.024 120 N CA 1.423 54.443 53.050 -0.050 0.000 0.852 120 N CB -0.271 38.206 38.487 -0.016 0.000 1.003 120 N HN 0.229 nan 8.380 nan 0.000 0.424 121 M N 0.593 120.155 119.600 -0.062 0.000 2.082 121 M HA -0.172 4.306 4.480 -0.004 0.000 0.258 121 M C 2.331 178.595 176.300 -0.060 0.000 1.069 121 M CA 1.088 56.353 55.300 -0.058 0.000 1.102 121 M CB -1.375 31.187 32.600 -0.064 0.000 1.336 121 M HN 0.212 nan 8.290 nan 0.000 0.404 122 C N 0.448 119.704 119.300 -0.074 0.000 2.440 122 C HA -0.115 4.343 4.460 -0.004 0.000 0.278 122 C C 2.503 177.465 174.990 -0.048 0.000 1.295 122 C CA 0.808 59.788 59.018 -0.063 0.000 1.738 122 C CB -1.300 26.396 27.740 -0.074 0.000 1.987 122 C HN 0.576 nan 8.230 nan 0.000 0.492 123 N N 0.765 119.438 118.700 -0.045 0.000 2.216 123 N HA -0.069 4.668 4.740 -0.004 0.000 0.183 123 N C 1.711 177.207 175.510 -0.023 0.000 1.017 123 N CA 0.953 53.986 53.050 -0.028 0.000 0.861 123 N CB -0.417 38.058 38.487 -0.021 0.000 0.986 123 N HN 0.528 nan 8.380 nan 0.000 0.428 124 E N 0.433 120.617 120.200 -0.026 0.000 2.152 124 E HA 0.048 4.395 4.350 -0.004 0.000 0.192 124 E C 1.808 178.394 176.600 -0.025 0.000 0.983 124 E CA 0.467 56.854 56.400 -0.021 0.000 0.818 124 E CB 0.132 29.820 29.700 -0.021 0.000 0.758 124 E HN 0.394 nan 8.360 nan 0.000 0.467 125 L N -0.284 120.920 121.223 -0.032 0.000 2.575 125 L HA 0.147 4.485 4.340 -0.004 0.000 0.228 125 L C 2.325 179.174 176.870 -0.035 0.000 1.075 125 L CA -0.007 54.812 54.840 -0.035 0.000 0.867 125 L CB -0.042 41.990 42.059 -0.044 0.000 1.097 125 L HN 0.030 nan 8.230 nan 0.000 0.485 126 L N 0.933 122.136 121.223 -0.034 0.000 2.042 126 L HA -0.172 4.166 4.340 -0.004 0.000 0.210 126 L C -0.250 176.604 176.870 -0.028 0.000 1.076 126 L CA 1.750 56.571 54.840 -0.032 0.000 0.749 126 L CB -1.393 40.649 42.059 -0.029 0.000 0.893 126 L HN 0.230 nan 8.230 nan 0.000 0.432 127 P HA -0.164 nan 4.420 nan 0.000 0.220 127 P C 1.471 178.758 177.300 -0.021 0.000 1.148 127 P CA 1.331 64.419 63.100 -0.021 0.000 0.803 127 P CB -0.104 31.587 31.700 -0.016 0.000 0.782 128 I N -5.923 114.633 120.570 -0.023 0.000 3.793 128 I HA 0.242 4.410 4.170 -0.004 0.000 0.315 128 I C 0.810 176.912 176.117 -0.025 0.000 1.275 128 I CA -0.200 61.088 61.300 -0.021 0.000 1.214 128 I CB -0.531 37.458 38.000 -0.019 0.000 1.018 128 I HN -0.228 nan 8.210 nan 0.000 0.439 129 M N 2.998 122.580 119.600 -0.030 0.000 2.246 129 M HA 0.188 4.666 4.480 -0.004 0.000 0.350 129 M C 0.106 176.388 176.300 -0.031 0.000 1.406 129 M CA 0.624 55.905 55.300 -0.033 0.000 1.089 129 M CB 0.294 32.872 32.600 -0.037 0.000 1.782 129 M HN 0.106 nan 8.290 nan 0.000 0.457 130 K N 5.541 125.928 120.400 -0.022 0.000 2.138 130 K HA 0.328 4.645 4.320 -0.004 0.000 0.251 130 K C -2.429 174.139 176.600 -0.054 0.000 1.015 130 K CA -1.530 54.744 56.287 -0.022 0.000 0.917 130 K CB -0.187 32.318 32.500 0.008 0.000 1.021 130 K HN 0.417 nan 8.250 nan 0.000 0.485 131 P HA -0.090 nan 4.420 nan 0.000 0.265 131 P C -0.849 176.303 177.300 -0.248 0.000 1.187 131 P CA 0.618 63.558 63.100 -0.267 0.000 0.766 131 P CB 0.210 31.715 31.700 -0.325 0.000 0.820 132 H N -1.607 117.461 119.070 -0.003 0.000 2.958 132 H HA -0.150 4.409 4.556 0.004 0.000 0.274 132 H C 0.899 176.228 175.328 0.002 0.000 1.184 132 H CA 1.000 57.047 56.048 -0.003 0.000 1.143 132 H CB -2.121 27.640 29.762 -0.002 0.000 1.297 132 H HN 0.622 nan 8.280 nan 0.000 0.356 133 G N 0.209 109.032 108.800 0.039 0.000 2.572 133 G HA2 0.496 4.453 3.960 -0.004 0.000 0.261 133 G HA3 0.496 4.453 3.960 -0.004 0.000 0.261 133 G C 0.060 174.964 174.900 0.007 0.000 1.197 133 G CA -0.591 44.525 45.100 0.027 0.000 0.870 133 G HN 0.119 nan 8.290 nan 0.000 0.548 134 R N -1.170 119.324 120.500 -0.011 0.000 2.686 134 R HA 0.569 4.907 4.340 -0.004 0.000 0.283 134 R C -0.995 175.274 176.300 -0.051 0.000 0.978 134 R CA -0.559 55.521 56.100 -0.032 0.000 0.897 134 R CB 2.469 32.746 30.300 -0.039 0.000 1.192 134 R HN 0.353 nan 8.270 nan 0.000 0.457 135 V N 3.092 122.977 119.914 -0.048 0.000 2.448 135 V HA 0.528 4.646 4.120 -0.004 0.000 0.295 135 V C -0.794 175.272 176.094 -0.045 0.000 1.025 135 V CA -0.805 61.464 62.300 -0.051 0.000 0.859 135 V CB 2.013 33.809 31.823 -0.045 0.000 0.988 135 V HN 0.457 nan 8.190 nan 0.000 0.431 136 V N 4.565 124.450 119.914 -0.048 0.000 2.376 136 V HA 0.461 4.578 4.120 -0.004 0.000 0.287 136 V C -0.387 175.687 176.094 -0.033 0.000 1.015 136 V CA -0.798 61.481 62.300 -0.035 0.000 0.834 136 V CB 1.639 33.441 31.823 -0.034 0.000 1.001 136 V HN 0.829 nan 8.190 nan 0.000 0.428 137 N N 5.148 123.832 118.700 -0.026 0.000 2.462 137 N HA 0.390 5.128 4.740 -0.004 0.000 0.242 137 N C -0.363 175.133 175.510 -0.024 0.000 1.010 137 N CA -0.542 52.489 53.050 -0.032 0.000 0.939 137 N CB 1.672 40.138 38.487 -0.036 0.000 1.127 137 N HN 0.451 nan 8.380 nan 0.000 0.509 138 I N 1.145 121.701 120.570 -0.023 0.000 2.581 138 I HA 0.011 4.179 4.170 -0.004 0.000 0.285 138 I C 1.372 177.470 176.117 -0.032 0.000 1.129 138 I CA 0.536 61.828 61.300 -0.012 0.000 1.397 138 I CB -0.272 37.728 38.000 -0.001 0.000 1.399 138 I HN 0.363 nan 8.210 nan 0.000 0.537 139 S N 4.588 120.267 115.700 -0.034 0.000 3.124 139 S HA 0.673 5.140 4.470 -0.004 0.000 0.234 139 S C -0.081 174.485 174.600 -0.055 0.000 1.045 139 S CA -0.254 57.897 58.200 -0.082 0.000 1.200 139 S CB 1.441 64.583 63.200 -0.097 0.000 1.186 139 S HN 0.712 nan 8.310 nan 0.000 0.617 140 S N -0.897 114.755 115.700 -0.080 0.000 2.543 140 S HA 0.397 4.864 4.470 -0.004 0.000 0.274 140 S C 0.127 174.680 174.600 -0.078 0.000 1.149 140 S CA -0.632 57.553 58.200 -0.026 0.000 0.866 140 S CB 0.575 63.804 63.200 0.049 0.000 1.111 140 S HN 0.572 nan 8.310 nan 0.000 0.457 141 L N 3.119 124.297 121.223 -0.076 0.000 2.265 141 L HA -0.089 4.249 4.340 -0.004 0.000 0.215 141 L C 2.461 179.275 176.870 -0.094 0.000 1.117 141 L CA 0.913 55.678 54.840 -0.124 0.000 0.782 141 L CB -0.259 41.686 42.059 -0.190 0.000 0.914 141 L HN 0.726 nan 8.230 nan 0.000 0.441 142 Q N -0.360 119.418 119.800 -0.036 0.000 2.297 142 Q HA -0.259 4.079 4.340 -0.004 0.000 0.208 142 Q C 2.535 178.483 176.000 -0.087 0.000 0.981 142 Q CA 1.876 57.673 55.803 -0.009 0.000 0.876 142 Q CB -0.587 28.224 28.738 0.122 0.000 0.921 142 Q HN 0.811 nan 8.270 nan 0.000 0.446 143 C N -0.862 118.334 119.300 -0.173 0.000 2.422 143 C HA -0.046 4.412 4.460 -0.004 0.000 0.279 143 C C 2.504 177.324 174.990 -0.283 0.000 1.305 143 C CA 0.050 58.901 59.018 -0.277 0.000 1.757 143 C CB -1.296 26.227 27.740 -0.363 0.000 1.962 143 C HN 0.363 nan 8.230 nan 0.000 0.499 144 L N 0.413 121.496 121.223 -0.234 0.000 2.027 144 L HA -0.064 4.274 4.340 -0.004 0.000 0.206 144 L C 3.307 180.178 176.870 0.001 0.000 1.074 144 L CA 1.687 56.438 54.840 -0.149 0.000 0.745 144 L CB -0.811 41.186 42.059 -0.104 0.000 0.898 144 L HN 0.292 nan 8.230 nan 0.000 0.433 145 R N 0.121 120.609 120.500 -0.019 0.000 2.091 145 R HA -0.169 4.169 4.340 -0.004 0.000 0.238 145 R C 2.431 178.734 176.300 0.006 0.000 1.136 145 R CA 1.467 57.571 56.100 0.007 0.000 0.959 145 R CB -0.454 29.848 30.300 0.004 0.000 0.856 145 R HN 0.373 nan 8.270 nan 0.000 0.437 146 A N 0.775 123.579 122.820 -0.027 0.000 1.877 146 A HA -0.212 4.106 4.320 -0.004 0.000 0.216 146 A C 1.959 179.526 177.584 -0.027 0.000 1.186 146 A CA 1.253 53.265 52.037 -0.042 0.000 0.620 146 A CB -0.712 18.216 19.000 -0.120 0.000 0.822 146 A HN 0.391 nan 8.150 nan 0.000 0.443 147 F N 1.103 120.936 119.950 -0.195 0.000 2.095 147 F HA -0.204 4.322 4.527 -0.001 0.000 0.298 147 F C 2.118 177.906 175.800 -0.020 0.000 1.104 147 F CA 2.366 60.280 58.000 -0.145 0.000 1.232 147 F CB -0.383 38.484 39.000 -0.220 0.000 0.987 147 F HN 0.372 nan 8.300 nan 0.000 0.475 148 E N -0.265 119.917 120.200 -0.030 0.000 2.204 148 E HA -0.193 4.155 4.350 -0.004 0.000 0.195 148 E C 1.464 177.989 176.600 -0.124 0.000 0.990 148 E CA 1.106 57.447 56.400 -0.099 0.000 0.821 148 E CB -0.222 29.500 29.700 0.036 0.000 0.750 148 E HN 0.401 nan 8.360 nan 0.000 0.477 149 N N -0.123 118.533 118.700 -0.074 0.000 2.398 149 N HA 0.007 4.745 4.740 -0.004 0.000 0.188 149 N C -0.316 175.168 175.510 -0.044 0.000 1.122 149 N CA 0.165 53.193 53.050 -0.037 0.000 0.866 149 N CB -0.002 38.495 38.487 0.018 0.000 0.970 149 N HN 0.074 nan 8.380 nan 0.000 0.462 150 C N 1.913 121.146 119.300 -0.112 0.000 2.652 150 C HA 0.196 4.654 4.460 -0.004 0.000 0.412 150 C C 1.466 176.354 174.990 -0.171 0.000 1.294 150 C CA -1.096 57.844 59.018 -0.129 0.000 2.127 150 C CB 0.011 27.665 27.740 -0.145 0.000 2.691 150 C HN 0.432 nan 8.230 nan 0.000 0.615 151 S N 2.375 117.980 115.700 -0.158 0.000 2.560 151 S HA -0.011 4.456 4.470 -0.004 0.000 0.276 151 S C 0.980 175.481 174.600 -0.164 0.000 1.350 151 S CA 0.235 58.346 58.200 -0.147 0.000 1.024 151 S CB 0.533 63.644 63.200 -0.148 0.000 0.864 151 S HN 0.757 nan 8.310 nan 0.000 0.536 152 E N 0.772 120.893 120.200 -0.132 0.000 2.097 152 E HA -0.160 4.187 4.350 -0.004 0.000 0.196 152 E C 1.990 178.528 176.600 -0.102 0.000 1.000 152 E CA 1.387 57.715 56.400 -0.120 0.000 0.804 152 E CB -1.286 28.363 29.700 -0.085 0.000 0.740 152 E HN 0.880 nan 8.360 nan 0.000 0.454 153 D N -0.312 120.025 120.400 -0.105 0.000 2.116 153 D HA -0.131 4.507 4.640 -0.004 0.000 0.193 153 D C 2.194 178.418 176.300 -0.128 0.000 0.998 153 D CA 1.440 55.378 54.000 -0.103 0.000 0.836 153 D CB -0.338 40.396 40.800 -0.109 0.000 0.951 153 D HN 0.367 nan 8.370 nan 0.000 0.449 154 L N -0.305 120.809 121.223 -0.182 0.000 2.056 154 L HA -0.123 4.215 4.340 -0.004 0.000 0.207 154 L C 3.137 180.019 176.870 0.020 0.000 1.078 154 L CA 1.435 56.150 54.840 -0.208 0.000 0.749 154 L CB -0.634 41.232 42.059 -0.321 0.000 0.901 154 L HN 0.308 nan 8.230 nan 0.000 0.433 155 Q N -0.104 119.699 119.800 0.004 0.000 2.077 155 Q HA -0.280 4.058 4.340 -0.004 0.000 0.206 155 Q C 2.075 178.328 176.000 0.421 0.000 0.989 155 Q CA 1.891 57.765 55.803 0.118 0.000 0.853 155 Q CB -0.154 28.347 28.738 -0.395 0.000 0.907 155 Q HN 0.554 nan 8.270 nan 0.000 0.418 156 E N 0.242 120.542 120.200 0.166 0.000 2.077 156 E HA -0.173 4.175 4.350 -0.004 0.000 0.193 156 E C 2.098 178.787 176.600 0.149 0.000 0.989 156 E CA 0.744 57.232 56.400 0.145 0.000 0.800 156 E CB -0.003 29.720 29.700 0.038 0.000 0.746 156 E HN 0.265 nan 8.360 nan 0.000 0.452 157 R N -0.117 120.408 120.500 0.041 0.000 2.073 157 R HA -0.116 4.222 4.340 -0.004 0.000 0.234 157 R C 2.163 178.460 176.300 -0.006 0.000 1.134 157 R CA 1.315 57.372 56.100 -0.071 0.000 0.952 157 R CB -0.296 29.839 30.300 -0.275 0.000 0.850 157 R HN 0.138 nan 8.270 nan 0.000 0.433 158 F N -0.409 119.695 119.950 0.257 0.000 2.259 158 F HA -0.116 4.408 4.527 -0.004 0.000 0.298 158 F C 2.531 178.561 175.800 0.384 0.000 1.088 158 F CA 1.060 59.258 58.000 0.331 0.000 1.358 158 F CB -0.510 38.745 39.000 0.425 0.000 1.040 158 F HN 0.161 nan 8.300 nan 0.000 0.505 159 H N -0.499 118.863 119.070 0.486 0.000 2.462 159 H HA 0.032 4.586 4.556 -0.003 0.000 0.292 159 H C 0.951 176.279 175.328 0.001 0.000 1.049 159 H CA 0.845 56.984 56.048 0.152 0.000 1.334 159 H CB -0.020 29.873 29.762 0.219 0.000 1.404 159 H HN 0.129 nan 8.280 nan 0.000 0.544 160 S N 0.963 116.761 115.700 0.163 0.000 2.516 160 S HA -0.053 4.414 4.470 -0.004 0.000 0.282 160 S C 1.259 175.863 174.600 0.006 0.000 1.286 160 S CA -0.303 57.944 58.200 0.078 0.000 1.066 160 S CB 1.005 64.248 63.200 0.071 0.000 0.884 160 S HN 0.386 nan 8.310 nan 0.000 0.491 161 E N 2.770 122.952 120.200 -0.030 0.000 2.209 161 E HA -0.111 4.236 4.350 -0.004 0.000 0.196 161 E C 2.033 178.629 176.600 -0.008 0.000 0.993 161 E CA 1.914 58.289 56.400 -0.042 0.000 0.819 161 E CB -0.235 29.436 29.700 -0.049 0.000 0.745 161 E HN 0.868 nan 8.360 nan 0.000 0.477 162 T N -1.841 112.717 114.554 0.007 0.000 3.113 162 T HA 0.012 4.360 4.350 -0.004 0.000 0.256 162 T C 0.765 175.480 174.700 0.025 0.000 1.131 162 T CA -0.322 61.787 62.100 0.014 0.000 1.074 162 T CB -0.239 68.636 68.868 0.012 0.000 0.944 162 T HN 0.058 nan 8.240 nan 0.000 0.516 163 L N 4.357 125.601 121.223 0.034 0.000 2.601 163 L HA 0.235 4.572 4.340 -0.004 0.000 0.277 163 L C 0.773 177.676 176.870 0.056 0.000 1.219 163 L CA 0.545 55.414 54.840 0.048 0.000 0.915 163 L CB 0.241 42.343 42.059 0.073 0.000 1.160 163 L HN 0.501 nan 8.230 nan 0.000 0.494 164 T N 0.233 114.821 114.554 0.057 0.000 2.881 164 T HA 0.239 4.586 4.350 -0.004 0.000 0.278 164 T C 0.858 175.612 174.700 0.090 0.000 0.982 164 T CA -0.081 62.057 62.100 0.063 0.000 0.989 164 T CB 1.030 69.930 68.868 0.052 0.000 1.058 164 T HN 0.755 nan 8.240 nan 0.000 0.529 165 E N 0.883 121.138 120.200 0.093 0.000 2.058 165 E HA -0.116 4.232 4.350 -0.004 0.000 0.194 165 E C 2.186 178.874 176.600 0.146 0.000 0.997 165 E CA 1.520 57.995 56.400 0.125 0.000 0.801 165 E CB -0.982 28.777 29.700 0.098 0.000 0.746 165 E HN 0.903 nan 8.360 nan 0.000 0.450 166 G N 1.031 109.898 108.800 0.113 0.000 2.446 166 G HA2 -0.296 3.661 3.960 -0.004 0.000 0.217 166 G HA3 -0.296 3.661 3.960 -0.004 0.000 0.217 166 G C 1.214 176.182 174.900 0.113 0.000 1.168 166 G CA 1.117 46.285 45.100 0.114 0.000 0.771 166 G HN 0.276 nan 8.290 nan 0.000 0.551 167 D N 0.186 120.638 120.400 0.088 0.000 2.123 167 D HA -0.118 4.520 4.640 -0.004 0.000 0.196 167 D C 2.388 178.737 176.300 0.080 0.000 0.992 167 D CA 0.841 54.880 54.000 0.067 0.000 0.833 167 D CB -0.392 40.431 40.800 0.039 0.000 0.954 167 D HN 0.271 nan 8.370 nan 0.000 0.455 168 L N 0.778 122.071 121.223 0.117 0.000 2.027 168 L HA -0.123 4.215 4.340 -0.004 0.000 0.206 168 L C 2.315 179.256 176.870 0.119 0.000 1.074 168 L CA 1.260 56.180 54.840 0.135 0.000 0.745 168 L CB -0.620 41.562 42.059 0.206 0.000 0.898 168 L HN -0.142 nan 8.230 nan 0.000 0.433 169 V N 0.360 120.421 119.914 0.246 0.000 2.278 169 V HA -0.374 3.744 4.120 -0.004 0.000 0.251 169 V C 2.327 178.591 176.094 0.283 0.000 1.062 169 V CA 2.203 64.719 62.300 0.359 0.000 1.038 169 V CB -0.875 31.191 31.823 0.404 0.000 0.646 169 V HN 0.497 nan 8.190 nan 0.000 0.447 170 D N -0.346 120.174 120.400 0.201 0.000 2.144 170 D HA -0.119 4.519 4.640 -0.004 0.000 0.199 170 D C 2.100 178.507 176.300 0.179 0.000 0.984 170 D CA 1.087 55.190 54.000 0.171 0.000 0.834 170 D CB -0.255 40.618 40.800 0.122 0.000 0.955 170 D HN 0.358 nan 8.370 nan 0.000 0.465 171 L N -0.021 121.298 121.223 0.160 0.000 2.056 171 L HA -0.130 4.208 4.340 -0.004 0.000 0.207 171 L C 2.454 179.511 176.870 0.312 0.000 1.078 171 L CA 0.698 55.691 54.840 0.255 0.000 0.749 171 L CB -0.215 41.920 42.059 0.128 0.000 0.901 171 L HN 0.038 nan 8.230 nan 0.000 0.433 172 M N -0.412 119.246 119.600 0.097 0.000 2.117 172 M HA -0.205 4.273 4.480 -0.004 0.000 0.262 172 M C 2.229 178.632 176.300 0.172 0.000 1.065 172 M CA 1.721 56.978 55.300 -0.071 0.000 1.114 172 M CB -0.894 31.315 32.600 -0.652 0.000 1.361 172 M HN 0.158 nan 8.290 nan 0.000 0.408 173 K N 0.200 120.789 120.400 0.313 0.000 2.063 173 K HA -0.201 4.117 4.320 -0.004 0.000 0.208 173 K C 2.078 178.762 176.600 0.139 0.000 1.048 173 K CA 1.420 57.867 56.287 0.266 0.000 0.928 173 K CB -0.205 32.427 32.500 0.220 0.000 0.713 173 K HN 0.237 nan 8.250 nan 0.000 0.442 174 K N 0.575 121.082 120.400 0.178 0.000 2.063 174 K HA -0.203 4.115 4.320 -0.004 0.000 0.208 174 K C 2.000 178.653 176.600 0.089 0.000 1.048 174 K CA 1.361 57.774 56.287 0.211 0.000 0.928 174 K CB -0.255 32.474 32.500 0.382 0.000 0.713 174 K HN 0.017 nan 8.250 nan 0.000 0.442 175 F N 1.321 121.031 119.950 -0.401 0.000 2.043 175 F HA -0.261 4.264 4.527 -0.003 0.000 0.297 175 F C 1.813 177.315 175.800 -0.497 0.000 1.121 175 F CA 1.737 59.087 58.000 -1.084 0.000 1.199 175 F CB -0.713 37.434 39.000 -1.423 0.000 0.968 175 F HN -0.153 nan 8.300 nan 0.000 0.478 176 V N 0.667 120.366 119.914 -0.358 0.000 2.252 176 V HA -0.309 3.809 4.120 -0.004 0.000 0.249 176 V C 2.525 178.447 176.094 -0.287 0.000 1.056 176 V CA 2.276 64.360 62.300 -0.360 0.000 1.022 176 V CB -0.810 30.955 31.823 -0.097 0.000 0.641 176 V HN 0.306 nan 8.190 nan 0.000 0.445 177 E N 0.065 120.180 120.200 -0.142 0.000 2.085 177 E HA -0.218 4.129 4.350 -0.004 0.000 0.194 177 E C 2.024 178.583 176.600 -0.069 0.000 0.994 177 E CA 1.476 57.831 56.400 -0.075 0.000 0.801 177 E CB -0.584 29.115 29.700 -0.003 0.000 0.743 177 E HN 0.604 nan 8.360 nan 0.000 0.453 178 D N -0.023 120.341 120.400 -0.059 0.000 2.123 178 D HA -0.134 4.504 4.640 -0.004 0.000 0.196 178 D C 2.114 178.406 176.300 -0.013 0.000 0.992 178 D CA 2.196 56.215 54.000 0.032 0.000 0.833 178 D CB -0.517 40.395 40.800 0.186 0.000 0.954 178 D HN 0.360 nan 8.370 nan 0.000 0.455 179 T N -0.811 113.595 114.554 -0.246 0.000 2.746 179 T HA -0.125 4.223 4.350 -0.004 0.000 0.267 179 T C 1.756 176.405 174.700 -0.086 0.000 1.039 179 T CA 0.943 62.914 62.100 -0.214 0.000 1.142 179 T CB -0.181 68.324 68.868 -0.605 0.000 0.866 179 T HN 0.100 nan 8.240 nan 0.000 0.444 180 K N 1.427 121.753 120.400 -0.123 0.000 2.103 180 K HA -0.050 4.267 4.320 -0.004 0.000 0.207 180 K C 1.702 178.293 176.600 -0.014 0.000 1.048 180 K CA 1.385 57.633 56.287 -0.065 0.000 0.930 180 K CB -0.328 32.130 32.500 -0.070 0.000 0.716 180 K HN 0.364 nan 8.250 nan 0.000 0.444 181 N N 1.090 119.793 118.700 0.004 0.000 2.336 181 N HA -0.021 4.716 4.740 -0.004 0.000 0.189 181 N C -0.613 174.930 175.510 0.055 0.000 1.113 181 N CA 0.262 53.330 53.050 0.029 0.000 0.858 181 N CB 0.407 38.915 38.487 0.034 0.000 0.970 181 N HN 0.207 nan 8.380 nan 0.000 0.471 182 E N -0.913 119.336 120.200 0.081 0.000 2.513 182 E HA -0.143 4.204 4.350 -0.004 0.000 0.257 182 E C 0.021 176.688 176.600 0.112 0.000 1.098 182 E CA 0.519 56.988 56.400 0.115 0.000 0.752 182 E CB -1.780 27.964 29.700 0.072 0.000 1.324 182 E HN 0.279 nan 8.360 nan 0.000 0.403 183 V N -2.801 117.197 119.914 0.140 0.000 3.252 183 V HA 0.099 4.216 4.120 -0.004 0.000 0.320 183 V C 1.957 178.159 176.094 0.181 0.000 1.459 183 V CA 0.464 62.834 62.300 0.117 0.000 1.095 183 V CB -0.075 31.811 31.823 0.104 0.000 0.997 183 V HN 0.490 nan 8.190 nan 0.000 0.469 184 H N 1.486 120.667 119.070 0.184 0.000 2.422 184 H HA -0.111 4.442 4.556 -0.004 0.000 0.298 184 H C 1.559 177.129 175.328 0.404 0.000 1.098 184 H CA 2.176 58.443 56.048 0.365 0.000 1.315 184 H CB -0.085 29.830 29.762 0.255 0.000 1.382 184 H HN 0.572 nan 8.280 nan 0.000 0.523 185 E N 0.927 120.862 120.200 -0.440 0.000 2.047 185 E HA -0.127 4.221 4.350 -0.004 0.000 0.191 185 E C 2.595 179.165 176.600 -0.050 0.000 0.987 185 E CA 0.687 56.943 56.400 -0.239 0.000 0.799 185 E CB -0.052 29.469 29.700 -0.298 0.000 0.752 185 E HN 0.404 nan 8.360 nan 0.000 0.449 186 R N 1.123 121.608 120.500 -0.025 0.000 2.105 186 R HA -0.165 4.172 4.340 -0.004 0.000 0.239 186 R C 1.297 177.609 176.300 0.020 0.000 1.135 186 R CA 1.233 57.334 56.100 0.002 0.000 0.967 186 R CB 0.065 30.374 30.300 0.015 0.000 0.861 186 R HN 0.073 nan 8.270 nan 0.000 0.442 187 E N -0.682 119.568 120.200 0.084 0.000 2.502 187 E HA 0.031 4.379 4.350 -0.004 0.000 0.194 187 E C 0.857 177.387 176.600 -0.115 0.000 1.062 187 E CA 0.772 57.211 56.400 0.064 0.000 0.867 187 E CB 0.596 30.447 29.700 0.252 0.000 0.888 187 E HN 0.666 nan 8.360 nan 0.000 0.510 188 G N 0.928 109.684 108.800 -0.073 0.000 2.157 188 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.239 188 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.239 188 G C -0.198 174.617 174.900 -0.142 0.000 0.982 188 G CA -0.017 44.992 45.100 -0.151 0.000 0.650 188 G HN 0.174 nan 8.290 nan 0.000 0.527 189 W N 1.546 122.950 121.300 0.174 0.000 2.184 189 W HA 0.542 5.199 4.660 -0.005 0.000 0.338 189 W C -1.012 175.650 176.519 0.239 0.000 1.257 189 W CA -1.587 55.922 57.345 0.273 0.000 1.243 189 W CB 0.474 30.285 29.460 0.585 0.000 1.122 189 W HN 0.027 nan 8.180 nan 0.000 0.585 190 P HA 0.082 nan 4.420 nan 0.000 0.279 190 P C -0.039 177.552 177.300 0.486 0.000 1.282 190 P CA -0.093 63.202 63.100 0.324 0.000 0.788 190 P CB 0.873 32.676 31.700 0.172 0.000 1.139 191 N N -1.624 117.294 118.700 0.363 0.000 2.398 191 N HA -0.010 4.727 4.740 -0.004 0.000 0.188 191 N C 0.366 176.137 175.510 0.434 0.000 1.122 191 N CA 0.536 53.834 53.050 0.412 0.000 0.866 191 N CB -0.064 38.549 38.487 0.210 0.000 0.970 191 N HN 0.251 nan 8.380 nan 0.000 0.462 192 S N 1.525 117.412 115.700 0.313 0.000 2.434 192 S HA 0.350 4.818 4.470 -0.004 0.000 0.318 192 S C -1.782 172.928 174.600 0.183 0.000 1.062 192 S CA -1.658 56.698 58.200 0.260 0.000 1.116 192 S CB 1.284 64.587 63.200 0.172 0.000 0.977 192 S HN -0.118 nan 8.310 nan 0.000 0.480 193 P HA -0.106 nan 4.420 nan 0.000 0.218 193 P C 0.867 178.212 177.300 0.076 0.000 1.148 193 P CA 0.780 63.986 63.100 0.176 0.000 0.822 193 P CB -0.038 31.769 31.700 0.180 0.000 0.784 194 Y N 0.668 120.977 120.300 0.014 0.000 2.145 194 Y HA -0.151 4.397 4.550 -0.004 0.000 0.286 194 Y C 2.481 178.332 175.900 -0.082 0.000 1.145 194 Y CA 2.211 60.293 58.100 -0.029 0.000 1.148 194 Y CB -1.100 37.349 38.460 -0.020 0.000 0.981 194 Y HN -0.121 nan 8.280 nan 0.000 0.507 195 G N -0.513 108.293 108.800 0.010 0.000 2.440 195 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.218 195 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.218 195 G C 1.704 176.437 174.900 -0.278 0.000 1.154 195 G CA 1.444 46.468 45.100 -0.127 0.000 0.767 195 G HN 0.377 nan 8.290 nan 0.000 0.552 196 V N 1.877 121.594 119.914 -0.328 0.000 2.295 196 V HA -0.225 3.892 4.120 -0.004 0.000 0.246 196 V C 3.303 179.128 176.094 -0.449 0.000 1.049 196 V CA 2.436 64.442 62.300 -0.490 0.000 1.024 196 V CB -0.660 30.597 31.823 -0.942 0.000 0.648 196 V HN 0.644 nan 8.190 nan 0.000 0.447 197 S N 0.107 115.591 115.700 -0.361 0.000 2.359 197 S HA -0.268 4.200 4.470 -0.004 0.000 0.224 197 S C 1.995 176.425 174.600 -0.282 0.000 1.035 197 S CA 1.362 59.402 58.200 -0.267 0.000 1.018 197 S CB -0.414 62.682 63.200 -0.173 0.000 0.876 197 S HN 0.468 nan 8.310 nan 0.000 0.448 198 K N 1.014 121.170 120.400 -0.407 0.000 2.148 198 K HA 0.169 4.486 4.320 -0.004 0.000 0.204 198 K C 2.099 178.506 176.600 -0.322 0.000 1.050 198 K CA 0.720 56.782 56.287 -0.374 0.000 0.942 198 K CB -1.122 31.087 32.500 -0.484 0.000 0.724 198 K HN 0.420 nan 8.250 nan 0.000 0.446 199 L N 1.143 122.131 121.223 -0.392 0.000 2.012 199 L HA -0.075 4.262 4.340 -0.004 0.000 0.210 199 L C 2.103 178.740 176.870 -0.388 0.000 1.073 199 L CA 2.265 56.816 54.840 -0.482 0.000 0.748 199 L CB -1.247 40.435 42.059 -0.629 0.000 0.891 199 L HN 0.237 nan 8.230 nan 0.000 0.431 200 G N -1.009 107.579 108.800 -0.354 0.000 2.476 200 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.218 200 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.218 200 G C 1.572 176.549 174.900 0.128 0.000 1.164 200 G CA 1.298 46.266 45.100 -0.220 0.000 0.768 200 G HN 0.354 nan 8.290 nan 0.000 0.560 201 V N 0.824 120.785 119.914 0.078 0.000 2.287 201 V HA -0.209 3.908 4.120 -0.004 0.000 0.248 201 V C 3.153 179.250 176.094 0.005 0.000 1.053 201 V CA 2.417 64.745 62.300 0.046 0.000 1.027 201 V CB -1.044 30.751 31.823 -0.046 0.000 0.646 201 V HN 0.406 nan 8.190 nan 0.000 0.447 202 T N 0.095 114.608 114.554 -0.068 0.000 2.635 202 T HA -0.198 4.150 4.350 -0.004 0.000 0.267 202 T C 1.906 176.638 174.700 0.053 0.000 1.040 202 T CA 1.943 64.011 62.100 -0.053 0.000 1.156 202 T CB -0.290 68.457 68.868 -0.202 0.000 0.863 202 T HN 0.294 nan 8.240 nan 0.000 0.430 203 V N 1.324 121.276 119.914 0.063 0.000 2.379 203 V HA -0.064 4.054 4.120 -0.004 0.000 0.245 203 V C 2.388 178.581 176.094 0.166 0.000 1.044 203 V CA 1.140 63.548 62.300 0.180 0.000 1.036 203 V CB -0.692 31.279 31.823 0.248 0.000 0.664 203 V HN 0.324 nan 8.190 nan 0.000 0.453 204 L N 0.405 121.736 121.223 0.181 0.000 2.043 204 L HA -0.189 4.149 4.340 -0.004 0.000 0.212 204 L C 2.506 179.423 176.870 0.079 0.000 1.075 204 L CA 2.280 57.214 54.840 0.158 0.000 0.752 204 L CB -0.642 41.514 42.059 0.160 0.000 0.891 204 L HN 0.293 nan 8.230 nan 0.000 0.432 205 S N -0.564 115.173 115.700 0.062 0.000 2.370 205 S HA -0.240 4.228 4.470 -0.004 0.000 0.226 205 S C 2.046 176.672 174.600 0.043 0.000 1.033 205 S CA 1.534 59.757 58.200 0.038 0.000 1.011 205 S CB -0.467 62.752 63.200 0.031 0.000 0.852 205 S HN 0.511 nan 8.310 nan 0.000 0.457 206 R N 0.939 121.478 120.500 0.066 0.000 2.073 206 R HA -0.047 4.290 4.340 -0.004 0.000 0.234 206 R C 2.171 178.493 176.300 0.037 0.000 1.134 206 R CA 1.454 57.583 56.100 0.047 0.000 0.952 206 R CB -0.407 29.926 30.300 0.056 0.000 0.850 206 R HN 0.382 nan 8.270 nan 0.000 0.433 207 I N 0.875 121.480 120.570 0.058 0.000 2.179 207 I HA -0.305 3.862 4.170 -0.004 0.000 0.242 207 I C 2.235 178.372 176.117 0.034 0.000 1.088 207 I CA 1.189 62.521 61.300 0.053 0.000 1.357 207 I CB -0.201 37.849 38.000 0.082 0.000 1.051 207 I HN 0.236 nan 8.210 nan 0.000 0.409 208 L N 0.402 121.642 121.223 0.028 0.000 2.083 208 L HA -0.194 4.144 4.340 -0.004 0.000 0.209 208 L C 2.857 179.729 176.870 0.004 0.000 1.083 208 L CA 1.236 56.082 54.840 0.011 0.000 0.752 208 L CB -0.742 41.317 42.059 -0.000 0.000 0.899 208 L HN 0.244 nan 8.230 nan 0.000 0.433 209 A N 0.386 123.210 122.820 0.006 0.000 1.877 209 A HA -0.233 4.085 4.320 -0.004 0.000 0.216 209 A C 2.369 179.952 177.584 -0.001 0.000 1.186 209 A CA 1.682 53.719 52.037 -0.000 0.000 0.620 209 A CB -0.509 18.491 19.000 0.000 0.000 0.822 209 A HN 0.314 nan 8.150 nan 0.000 0.443 210 R N -1.036 119.465 120.500 0.002 0.000 2.105 210 R HA -0.155 4.182 4.340 -0.004 0.000 0.239 210 R C 2.508 178.809 176.300 0.002 0.000 1.135 210 R CA 1.745 57.846 56.100 0.001 0.000 0.967 210 R CB -0.311 29.991 30.300 0.004 0.000 0.861 210 R HN 0.612 nan 8.270 nan 0.000 0.442 211 R N 0.841 121.343 120.500 0.005 0.000 2.092 211 R HA -0.076 4.261 4.340 -0.004 0.000 0.231 211 R C 2.091 178.388 176.300 -0.003 0.000 1.119 211 R CA 1.130 57.232 56.100 0.004 0.000 0.970 211 R CB -0.152 30.152 30.300 0.007 0.000 0.864 211 R HN 0.177 nan 8.270 nan 0.000 0.440 212 L N 0.602 121.821 121.223 -0.007 0.000 2.056 212 L HA -0.178 4.159 4.340 -0.004 0.000 0.207 212 L C 1.772 178.634 176.870 -0.014 0.000 1.078 212 L CA 1.293 56.125 54.840 -0.013 0.000 0.749 212 L CB -0.354 41.694 42.059 -0.017 0.000 0.901 212 L HN 0.203 nan 8.230 nan 0.000 0.433 213 D N -0.474 119.920 120.400 -0.010 0.000 2.178 213 D HA -0.211 4.427 4.640 -0.004 0.000 0.201 213 D C 1.999 178.294 176.300 -0.008 0.000 0.980 213 D CA 0.997 54.992 54.000 -0.009 0.000 0.842 213 D CB 0.068 40.863 40.800 -0.008 0.000 0.948 213 D HN 0.377 nan 8.370 nan 0.000 0.472 214 E N 0.511 120.707 120.200 -0.006 0.000 2.028 214 E HA -0.095 4.252 4.350 -0.004 0.000 0.190 214 E C 1.505 178.102 176.600 -0.006 0.000 0.984 214 E CA 0.931 57.328 56.400 -0.004 0.000 0.800 214 E CB 0.250 29.949 29.700 -0.001 0.000 0.758 214 E HN 0.084 nan 8.360 nan 0.000 0.448 215 K N -0.586 119.809 120.400 -0.008 0.000 2.352 215 K HA 0.088 4.406 4.320 -0.004 0.000 0.194 215 K C 0.499 177.091 176.600 -0.014 0.000 1.038 215 K CA 0.426 56.708 56.287 -0.009 0.000 1.023 215 K CB 0.510 33.005 32.500 -0.008 0.000 0.840 215 K HN 0.057 nan 8.250 nan 0.000 0.519 216 R N -0.538 119.951 120.500 -0.018 0.000 2.433 216 R HA 0.189 4.527 4.340 -0.004 0.000 0.274 216 R C 0.196 176.477 176.300 -0.031 0.000 1.189 216 R CA -0.222 55.862 56.100 -0.027 0.000 1.307 216 R CB -0.244 30.037 30.300 -0.032 0.000 1.385 216 R HN -0.175 nan 8.270 nan 0.000 0.752 217 K N 1.126 121.512 120.400 -0.023 0.000 2.097 217 K HA -0.040 4.277 4.320 -0.004 0.000 0.206 217 K C 1.767 178.352 176.600 -0.026 0.000 1.049 217 K CA 1.883 58.158 56.287 -0.020 0.000 0.933 217 K CB -0.014 32.479 32.500 -0.012 0.000 0.717 217 K HN 0.450 nan 8.250 nan 0.000 0.442 218 A N 0.994 123.796 122.820 -0.029 0.000 2.067 218 A HA -0.136 4.181 4.320 -0.004 0.000 0.219 218 A C 1.267 178.803 177.584 -0.081 0.000 1.158 218 A CA 1.653 53.670 52.037 -0.034 0.000 0.661 218 A CB -0.297 18.688 19.000 -0.024 0.000 0.801 218 A HN 0.322 nan 8.150 nan 0.000 0.452 219 D N -0.229 120.109 120.400 -0.103 0.000 2.310 219 D HA -0.084 4.553 4.640 -0.004 0.000 0.212 219 D C 0.333 176.494 176.300 -0.232 0.000 0.965 219 D CA 0.518 54.409 54.000 -0.182 0.000 0.879 219 D CB -0.125 40.599 40.800 -0.128 0.000 0.921 219 D HN 0.258 nan 8.370 nan 0.000 0.510 220 R N -0.304 120.132 120.500 -0.107 0.000 3.422 220 R HA -0.199 4.139 4.340 -0.004 0.000 0.267 220 R C -0.360 175.926 176.300 -0.023 0.000 1.074 220 R CA 0.249 56.330 56.100 -0.032 0.000 0.718 220 R CB -2.840 27.504 30.300 0.074 0.000 1.157 220 R HN 0.330 nan 8.270 nan 0.000 0.440 221 I N 1.364 121.908 120.570 -0.044 0.000 2.474 221 I HA 0.175 4.343 4.170 -0.004 0.000 0.287 221 I C 1.046 177.153 176.117 -0.017 0.000 1.048 221 I CA -0.268 61.014 61.300 -0.030 0.000 1.383 221 I CB 0.661 38.636 38.000 -0.041 0.000 1.412 221 I HN -0.007 nan 8.210 nan 0.000 0.531 222 L N 6.972 128.187 121.223 -0.014 0.000 2.313 222 L HA 0.550 4.887 4.340 -0.004 0.000 0.283 222 L C -0.787 176.067 176.870 -0.026 0.000 1.013 222 L CA -0.806 54.022 54.840 -0.019 0.000 0.816 222 L CB 1.664 43.708 42.059 -0.025 0.000 1.236 222 L HN 0.262 nan 8.230 nan 0.000 0.419 223 V N 3.255 123.157 119.914 -0.020 0.000 2.409 223 V HA 0.496 4.614 4.120 -0.004 0.000 0.291 223 V C -0.335 175.754 176.094 -0.009 0.000 1.020 223 V CA -0.620 61.669 62.300 -0.019 0.000 0.848 223 V CB 1.621 33.435 31.823 -0.015 0.000 0.990 223 V HN 0.738 nan 8.190 nan 0.000 0.430 224 N N 2.290 120.985 118.700 -0.009 0.000 2.262 224 N HA 0.734 5.471 4.740 -0.004 0.000 0.295 224 N C -0.538 174.979 175.510 0.012 0.000 1.161 224 N CA -0.415 52.640 53.050 0.009 0.000 0.767 224 N CB 2.746 41.241 38.487 0.013 0.000 1.499 224 N HN 0.728 nan 8.380 nan 0.000 0.476 225 A N 0.321 123.157 122.820 0.026 0.000 2.304 225 A HA 0.601 4.919 4.320 -0.004 0.000 0.301 225 A C -0.390 177.216 177.584 0.036 0.000 1.132 225 A CA -0.442 51.606 52.037 0.019 0.000 0.819 225 A CB 0.620 19.627 19.000 0.011 0.000 1.094 225 A HN 0.716 nan 8.150 nan 0.000 0.492 226 C N 1.924 121.241 119.300 0.030 0.000 2.481 226 C HA 0.611 5.068 4.460 -0.004 0.000 0.324 226 C C -0.636 174.389 174.990 0.057 0.000 1.170 226 C CA -0.703 58.349 59.018 0.057 0.000 1.361 226 C CB -0.486 27.284 27.740 0.051 0.000 1.977 226 C HN 0.860 nan 8.230 nan 0.000 0.459 227 C N 7.842 127.204 119.300 0.104 0.000 2.239 227 C HA 0.394 4.852 4.460 -0.004 0.000 0.325 227 C C -0.801 174.308 174.990 0.198 0.000 1.231 227 C CA -0.888 58.210 59.018 0.133 0.000 1.652 227 C CB 0.389 28.197 27.740 0.113 0.000 2.284 227 C HN 0.803 nan 8.230 nan 0.000 0.499 228 P HA 0.123 nan 4.420 nan 0.000 0.242 228 P C 0.722 178.093 177.300 0.119 0.000 1.197 228 P CA 1.287 64.442 63.100 0.092 0.000 0.765 228 P CB 0.096 31.831 31.700 0.059 0.000 0.936 229 G N 0.937 109.866 108.800 0.215 0.000 2.663 229 G HA2 -0.071 3.886 3.960 -0.004 0.000 0.686 229 G HA3 -0.071 3.886 3.960 -0.004 0.000 0.686 229 G C -3.027 171.960 174.900 0.146 0.000 1.288 229 G CA -0.891 44.397 45.100 0.312 0.000 0.836 229 G HN 0.011 nan 8.290 nan 0.000 0.584 230 P HA 0.418 nan 4.420 nan 0.000 0.267 230 P C 0.136 177.464 177.300 0.048 0.000 1.205 230 P CA -0.098 63.035 63.100 0.055 0.000 0.765 230 P CB 1.152 32.876 31.700 0.040 0.000 0.828 231 V N 4.129 124.059 119.914 0.027 0.000 2.716 231 V HA 0.309 4.426 4.120 -0.004 0.000 0.304 231 V C 0.748 176.847 176.094 0.009 0.000 1.053 231 V CA -0.509 61.802 62.300 0.017 0.000 0.984 231 V CB 1.481 33.310 31.823 0.011 0.000 1.021 231 V HN 0.594 nan 8.190 nan 0.000 0.467 232 K N 1.352 121.756 120.400 0.007 0.000 2.159 232 K HA 0.522 4.839 4.320 -0.004 0.000 0.266 232 K C -0.442 176.158 176.600 -0.001 0.000 0.975 232 K CA -0.291 55.998 56.287 0.003 0.000 0.865 232 K CB 1.405 33.908 32.500 0.005 0.000 1.087 232 K HN 0.590 nan 8.250 nan 0.000 0.446 233 T N 3.349 117.900 114.554 -0.004 0.000 2.851 233 T HA 0.078 4.426 4.350 -0.004 0.000 0.298 233 T C -0.328 174.370 174.700 -0.003 0.000 0.977 233 T CA -0.317 61.780 62.100 -0.006 0.000 1.126 233 T CB 0.579 69.442 68.868 -0.008 0.000 0.916 233 T HN 0.574 nan 8.240 nan 0.000 0.529 234 D N 1.823 122.221 120.400 -0.004 0.000 2.423 234 D HA 0.215 4.853 4.640 -0.004 0.000 0.255 234 D C 1.543 177.842 176.300 -0.002 0.000 1.174 234 D CA -0.786 53.213 54.000 -0.002 0.000 1.008 234 D CB 0.532 41.331 40.800 -0.002 0.000 1.101 234 D HN 0.266 nan 8.370 nan 0.000 0.516 235 M N 0.464 120.063 119.600 -0.001 0.000 2.195 235 M HA -0.173 4.304 4.480 -0.004 0.000 0.260 235 M C 0.847 177.146 176.300 -0.002 0.000 1.066 235 M CA 1.654 56.953 55.300 -0.001 0.000 1.089 235 M CB -1.070 31.530 32.600 -0.001 0.000 1.377 235 M HN 0.390 nan 8.290 nan 0.000 0.411 236 D N -1.949 118.450 120.400 -0.002 0.000 2.340 236 D HA 0.282 4.920 4.640 -0.004 0.000 0.220 236 D C 1.349 177.647 176.300 -0.003 0.000 1.039 236 D CA 0.797 54.796 54.000 -0.002 0.000 0.866 236 D CB -0.090 40.708 40.800 -0.002 0.000 0.913 236 D HN 0.444 nan 8.370 nan 0.000 0.523 237 G N -0.947 107.850 108.800 -0.004 0.000 2.213 237 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.226 237 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.226 237 G C 0.662 175.556 174.900 -0.009 0.000 0.992 237 G CA 0.107 45.203 45.100 -0.007 0.000 0.632 237 G HN 0.749 nan 8.290 nan 0.000 0.511 238 K N 0.816 121.211 120.400 -0.008 0.000 2.107 238 K HA 0.578 4.896 4.320 -0.004 0.000 0.251 238 K C 0.127 176.721 176.600 -0.009 0.000 1.012 238 K CA 0.115 56.397 56.287 -0.010 0.000 0.920 238 K CB 0.101 32.597 32.500 -0.007 0.000 1.033 238 K HN 0.194 nan 8.250 nan 0.000 0.478 239 D N 1.392 121.785 120.400 -0.011 0.000 2.401 239 D HA 0.086 4.723 4.640 -0.004 0.000 0.254 239 D C 0.614 176.911 176.300 -0.004 0.000 1.192 239 D CA 0.391 54.386 54.000 -0.008 0.000 0.885 239 D CB 0.769 41.563 40.800 -0.010 0.000 1.147 239 D HN 0.619 nan 8.370 nan 0.000 0.478 240 S N 2.319 118.018 115.700 -0.002 0.000 2.549 240 S HA -0.044 4.424 4.470 -0.004 0.000 0.286 240 S C 1.318 175.918 174.600 0.001 0.000 1.314 240 S CA -0.704 57.496 58.200 -0.000 0.000 1.062 240 S CB 0.598 63.798 63.200 0.001 0.000 0.865 240 S HN 0.391 nan 8.310 nan 0.000 0.498 241 I N 3.517 124.088 120.570 0.001 0.000 2.286 241 I HA -0.070 4.098 4.170 -0.004 0.000 0.248 241 I C 2.522 178.641 176.117 0.003 0.000 1.115 241 I CA 1.433 62.734 61.300 0.002 0.000 1.392 241 I CB -0.612 37.390 38.000 0.002 0.000 1.065 241 I HN 0.939 nan 8.210 nan 0.000 0.418 242 R N -0.112 120.389 120.500 0.003 0.000 2.081 242 R HA -0.171 4.166 4.340 -0.004 0.000 0.235 242 R C 2.220 178.522 176.300 0.004 0.000 1.131 242 R CA 2.147 58.249 56.100 0.003 0.000 0.960 242 R CB -0.563 29.738 30.300 0.002 0.000 0.856 242 R HN 0.572 nan 8.270 nan 0.000 0.436 243 T N -2.153 112.404 114.554 0.005 0.000 2.951 243 T HA -0.005 4.343 4.350 -0.004 0.000 0.268 243 T C 1.906 176.611 174.700 0.008 0.000 1.073 243 T CA 0.979 63.083 62.100 0.007 0.000 1.134 243 T CB -0.154 68.719 68.868 0.009 0.000 0.884 243 T HN 0.043 nan 8.240 nan 0.000 0.479 244 V N 1.893 121.811 119.914 0.007 0.000 2.379 244 V HA -0.102 4.016 4.120 -0.004 0.000 0.245 244 V C 2.741 178.840 176.094 0.009 0.000 1.044 244 V CA 1.853 64.158 62.300 0.008 0.000 1.036 244 V CB -0.540 31.286 31.823 0.005 0.000 0.664 244 V HN 0.570 nan 8.190 nan 0.000 0.453 245 E N -0.193 120.012 120.200 0.008 0.000 2.106 245 E HA -0.222 4.125 4.350 -0.004 0.000 0.192 245 E C 2.159 178.763 176.600 0.007 0.000 0.984 245 E CA 1.121 57.526 56.400 0.008 0.000 0.806 245 E CB -0.124 29.581 29.700 0.008 0.000 0.750 245 E HN 0.659 nan 8.360 nan 0.000 0.458 246 E N 0.285 120.487 120.200 0.004 0.000 2.204 246 E HA -0.140 4.208 4.350 -0.004 0.000 0.195 246 E C 2.135 178.734 176.600 -0.001 0.000 0.990 246 E CA 0.775 57.174 56.400 -0.001 0.000 0.821 246 E CB -0.152 29.546 29.700 -0.004 0.000 0.750 246 E HN 0.317 nan 8.360 nan 0.000 0.477 247 G N 0.940 109.745 108.800 0.008 0.000 2.443 247 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.219 247 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.219 247 G C 1.604 176.514 174.900 0.016 0.000 1.131 247 G CA 0.635 45.744 45.100 0.015 0.000 0.775 247 G HN 0.332 nan 8.290 nan 0.000 0.547 248 A N 0.669 123.498 122.820 0.015 0.000 2.121 248 A HA 0.047 4.365 4.320 -0.004 0.000 0.218 248 A C 2.054 179.654 177.584 0.026 0.000 1.154 248 A CA 1.665 53.714 52.037 0.019 0.000 0.679 248 A CB -0.258 18.753 19.000 0.018 0.000 0.795 248 A HN 0.485 nan 8.150 nan 0.000 0.458 249 E N -0.738 119.472 120.200 0.017 0.000 2.023 249 E HA -0.162 4.186 4.350 -0.004 0.000 0.196 249 E C 2.038 178.669 176.600 0.051 0.000 1.003 249 E CA 1.828 58.240 56.400 0.019 0.000 0.809 249 E CB -0.357 29.332 29.700 -0.017 0.000 0.755 249 E HN 0.558 nan 8.360 nan 0.000 0.449 250 T N 1.166 115.738 114.554 0.031 0.000 2.708 250 T HA -0.090 4.258 4.350 -0.004 0.000 0.266 250 T C -1.091 173.701 174.700 0.152 0.000 1.037 250 T CA 1.373 63.529 62.100 0.092 0.000 1.146 250 T CB -1.030 67.848 68.868 0.017 0.000 0.865 250 T HN 0.080 nan 8.240 nan 0.000 0.435 251 P HA -0.044 nan 4.420 nan 0.000 0.216 251 P C 1.620 178.950 177.300 0.050 0.000 1.153 251 P CA 0.705 63.838 63.100 0.054 0.000 0.858 251 P CB -0.213 31.503 31.700 0.027 0.000 0.789 252 V N -1.364 118.590 119.914 0.067 0.000 2.379 252 V HA -0.245 3.873 4.120 -0.004 0.000 0.245 252 V C 2.392 178.539 176.094 0.088 0.000 1.044 252 V CA 1.557 63.893 62.300 0.060 0.000 1.036 252 V CB -1.456 30.402 31.823 0.059 0.000 0.664 252 V HN 0.025 nan 8.190 nan 0.000 0.453 253 Y N 0.916 121.219 120.300 0.004 0.000 2.102 253 Y HA -0.293 4.254 4.550 -0.005 0.000 0.280 253 Y C 2.126 178.031 175.900 0.010 0.000 1.178 253 Y CA 1.950 60.054 58.100 0.006 0.000 1.146 253 Y CB -0.403 38.055 38.460 -0.004 0.000 0.968 253 Y HN 0.176 nan 8.280 nan 0.000 0.504 254 L N -0.310 120.797 121.223 -0.194 0.000 2.156 254 L HA -0.108 4.229 4.340 -0.004 0.000 0.208 254 L C 2.758 179.525 176.870 -0.172 0.000 1.095 254 L CA 0.876 55.551 54.840 -0.276 0.000 0.770 254 L CB -0.802 41.216 42.059 -0.067 0.000 0.914 254 L HN 0.393 nan 8.230 nan 0.000 0.439 255 A N -0.150 122.614 122.820 -0.093 0.000 1.968 255 A HA -0.031 4.286 4.320 -0.004 0.000 0.217 255 A C 1.837 179.402 177.584 -0.032 0.000 1.169 255 A CA 1.033 53.031 52.037 -0.065 0.000 0.638 255 A CB -0.270 18.694 19.000 -0.060 0.000 0.812 255 A HN 0.410 nan 8.150 nan 0.000 0.446 256 L N 0.141 121.341 121.223 -0.037 0.000 2.872 256 L HA 0.299 4.637 4.340 -0.004 0.000 0.245 256 L C -0.549 176.289 176.870 -0.053 0.000 1.211 256 L CA -0.497 54.351 54.840 0.012 0.000 1.013 256 L CB -0.092 42.005 42.059 0.063 0.000 1.326 256 L HN 0.193 nan 8.230 nan 0.000 0.525 257 L N 3.189 124.328 121.223 -0.139 0.000 2.540 257 L HA 0.066 4.403 4.340 -0.004 0.000 0.276 257 L C -1.555 175.274 176.870 -0.068 0.000 1.212 257 L CA -1.324 53.419 54.840 -0.162 0.000 0.893 257 L CB -0.098 41.835 42.059 -0.209 0.000 1.138 257 L HN -0.051 nan 8.230 nan 0.000 0.491 258 P HA 0.008 nan 4.420 nan 0.000 0.268 258 P C -2.048 175.222 177.300 -0.049 0.000 1.208 258 P CA -1.237 61.839 63.100 -0.041 0.000 0.777 258 P CB -0.072 31.608 31.700 -0.032 0.000 0.875 259 P HA -0.200 nan 4.420 nan 0.000 0.218 259 P C 0.808 178.036 177.300 -0.119 0.000 1.146 259 P CA 1.615 64.617 63.100 -0.164 0.000 0.813 259 P CB -0.131 31.351 31.700 -0.362 0.000 0.778 260 D N -0.594 119.755 120.400 -0.085 0.000 2.349 260 D HA 0.068 4.705 4.640 -0.004 0.000 0.215 260 D C 0.799 177.094 176.300 -0.008 0.000 1.016 260 D CA -0.051 53.923 54.000 -0.043 0.000 0.870 260 D CB -0.381 40.393 40.800 -0.043 0.000 0.917 260 D HN 0.053 nan 8.370 nan 0.000 0.524 261 A N 1.254 124.069 122.820 -0.009 0.000 2.498 261 A HA 0.307 4.625 4.320 -0.004 0.000 0.239 261 A C 1.272 178.861 177.584 0.008 0.000 1.068 261 A CA 0.412 52.447 52.037 -0.004 0.000 0.766 261 A CB 0.311 19.297 19.000 -0.022 0.000 1.003 261 A HN 0.274 nan 8.150 nan 0.000 0.497 262 T N -1.385 113.174 114.554 0.008 0.000 3.043 262 T HA 0.319 4.666 4.350 -0.004 0.000 0.272 262 T C 0.222 174.925 174.700 0.005 0.000 0.990 262 T CA 0.439 62.545 62.100 0.010 0.000 0.897 262 T CB -0.337 68.538 68.868 0.011 0.000 1.111 262 T HN 0.871 nan 8.240 nan 0.000 0.529 263 E N 0.980 121.183 120.200 0.005 0.000 2.445 263 E HA 0.573 4.920 4.350 -0.004 0.000 0.273 263 E C -2.833 173.771 176.600 0.008 0.000 0.961 263 E CA -2.730 53.676 56.400 0.009 0.000 0.807 263 E CB 0.262 29.972 29.700 0.017 0.000 1.362 263 E HN -0.081 nan 8.360 nan 0.000 0.453 264 P HA -0.168 nan 4.420 nan 0.000 0.260 264 P C -0.968 176.334 177.300 0.003 0.000 1.147 264 P CA 0.628 63.743 63.100 0.025 0.000 0.758 264 P CB 0.431 32.165 31.700 0.057 0.000 0.744 265 Q N 2.201 122.004 119.800 0.005 0.000 2.309 265 Q HA 0.500 4.837 4.340 -0.004 0.000 0.270 265 Q C 0.763 176.764 176.000 0.001 0.000 1.023 265 Q CA 0.250 56.052 55.803 -0.001 0.000 0.758 265 Q CB 0.876 29.611 28.738 -0.004 0.000 1.247 265 Q HN 0.766 nan 8.270 nan 0.000 0.455 266 G N 2.815 111.619 108.800 0.006 0.000 2.168 266 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.257 266 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.257 266 G C -0.124 174.793 174.900 0.028 0.000 0.997 266 G CA 0.406 45.514 45.100 0.013 0.000 0.708 266 G HN 0.524 nan 8.290 nan 0.000 0.520 267 Q N -1.067 118.754 119.800 0.035 0.000 2.212 267 Q HA 0.681 5.019 4.340 -0.004 0.000 0.238 267 Q C 0.118 176.170 176.000 0.087 0.000 0.955 267 Q CA -0.983 54.855 55.803 0.058 0.000 0.906 267 Q CB 1.669 30.438 28.738 0.052 0.000 1.215 267 Q HN 0.421 nan 8.270 nan 0.000 0.478 268 L N 1.073 122.372 121.223 0.127 0.000 2.264 268 L HA 0.393 4.731 4.340 -0.004 0.000 0.289 268 L C -1.206 175.735 176.870 0.118 0.000 1.044 268 L CA -0.362 54.548 54.840 0.118 0.000 0.807 268 L CB 1.218 43.361 42.059 0.140 0.000 1.192 268 L HN 0.293 nan 8.230 nan 0.000 0.425 269 V N 5.294 125.277 119.914 0.113 0.000 2.540 269 V HA 0.473 4.591 4.120 -0.004 0.000 0.302 269 V C -0.723 175.468 176.094 0.162 0.000 1.035 269 V CA -0.660 61.721 62.300 0.134 0.000 0.873 269 V CB 1.448 33.362 31.823 0.151 0.000 0.992 269 V HN 0.818 nan 8.190 nan 0.000 0.428 270 H N 4.151 123.244 119.070 0.039 0.000 2.782 270 H HA 0.281 4.836 4.556 -0.002 0.000 0.347 270 H C -0.688 174.638 175.328 -0.003 0.000 1.038 270 H CA -0.399 55.661 56.048 0.019 0.000 1.255 270 H CB 1.881 31.652 29.762 0.015 0.000 1.623 270 H HN 0.796 nan 8.280 nan 0.000 0.525 271 D N 4.212 124.285 120.400 -0.545 0.000 2.708 271 D HA -0.197 4.441 4.640 -0.004 0.000 0.236 271 D C 0.474 176.618 176.300 -0.260 0.000 1.146 271 D CA 1.484 55.237 54.000 -0.412 0.000 0.662 271 D CB -0.686 39.846 40.800 -0.446 0.000 1.059 271 D HN 0.824 nan 8.370 nan 0.000 0.428 272 K N -3.273 116.979 120.400 -0.245 0.000 3.472 272 K HA -0.228 4.089 4.320 -0.004 0.000 0.315 272 K C -0.173 176.343 176.600 -0.141 0.000 1.320 272 K CA 1.281 57.352 56.287 -0.360 0.000 0.962 272 K CB -0.876 31.184 32.500 -0.733 0.000 1.251 272 K HN 0.311 nan 8.250 nan 0.000 0.443 273 V N 1.048 120.934 119.914 -0.047 0.000 2.513 273 V HA 0.336 4.453 4.120 -0.004 0.000 0.299 273 V C 0.517 176.655 176.094 0.073 0.000 1.035 273 V CA -1.076 61.234 62.300 0.017 0.000 0.889 273 V CB 1.963 33.796 31.823 0.016 0.000 0.988 273 V HN -0.028 nan 8.190 nan 0.000 0.440 274 V N 4.790 124.749 119.914 0.075 0.000 2.585 274 V HA 0.112 4.230 4.120 -0.004 0.000 0.296 274 V C 0.211 176.360 176.094 0.092 0.000 1.035 274 V CA -0.219 62.132 62.300 0.085 0.000 1.084 274 V CB 0.973 32.834 31.823 0.062 0.000 0.953 274 V HN 0.807 nan 8.190 nan 0.000 0.483 275 Q N 3.893 123.766 119.800 0.121 0.000 2.278 275 Q HA 0.395 4.732 4.340 -0.004 0.000 0.257 275 Q C -0.615 175.492 176.000 0.178 0.000 0.928 275 Q CA -0.374 55.516 55.803 0.145 0.000 0.932 275 Q CB 1.221 30.048 28.738 0.149 0.000 1.221 275 Q HN 0.607 nan 8.270 nan 0.000 0.434 276 N N 3.719 122.502 118.700 0.138 0.000 2.424 276 N HA 0.382 5.119 4.740 -0.004 0.000 0.271 276 N C -0.547 175.060 175.510 0.161 0.000 0.985 276 N CA -0.255 52.838 53.050 0.071 0.000 0.921 276 N CB 1.488 39.991 38.487 0.026 0.000 1.149 276 N HN 0.555 nan 8.380 nan 0.000 0.492 277 W N 0.000 121.271 121.300 -0.048 0.000 2.388 277 W HA 0.000 4.656 4.660 -0.007 0.000 0.303 277 W CA 0.000 57.313 57.345 -0.053 0.000 1.226 277 W CB 0.000 29.329 29.460 -0.218 0.000 1.126 277 W HN 0.000 nan 8.180 nan 0.000 0.535