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 3fow_1_B DATA FIRST_RESID 3 DATA SEQUENCE NLLRHLKISK EQITPVVLVV GDPGRVDKIK VVCDSYVDLA YNREYKSVEC DATA SEQUENCE HYKGQKFLCV SHGIGSAGCA ICFEELCQNG AKVIIRAGSC GSLQPDLIKR DATA SEQUENCE GDICICNAAV REDRVSHLLI HGDFPAVGDF DVYDTLNKCA QELNVPVFNG DATA SEQUENCE ISVSSDMFYP NKIIPSRLED YSKANAAVVE MELATLMVIG TLRKVKTGGI DATA SEQUENCE LIVDGCPFXX XXXXXXXXLV PHQLENMIKI ALGACAKLAT KYA 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.509 175.510 -0.001 0.000 1.280 3 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 3 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 4 L N 2.724 123.944 121.223 -0.006 0.000 2.325 4 L HA 0.579 4.913 4.340 -0.011 0.000 0.278 4 L C 0.476 177.335 176.870 -0.017 0.000 1.023 4 L CA -1.034 53.802 54.840 -0.007 0.000 0.811 4 L CB 1.396 43.452 42.059 -0.006 0.000 1.249 4 L HN 0.315 nan 8.230 nan 0.000 0.431 5 L N 2.626 123.840 121.223 -0.014 0.000 2.490 5 L HA 0.044 4.378 4.340 -0.011 0.000 0.274 5 L C 1.661 178.501 176.870 -0.051 0.000 1.201 5 L CA 0.147 54.973 54.840 -0.024 0.000 0.869 5 L CB 0.424 42.473 42.059 -0.016 0.000 1.123 5 L HN 0.715 nan 8.230 nan 0.000 0.484 6 R N 1.911 122.361 120.500 -0.084 0.000 2.103 6 R HA -0.195 4.139 4.340 -0.011 0.000 0.242 6 R C 1.380 177.482 176.300 -0.330 0.000 1.142 6 R CA 2.138 58.113 56.100 -0.208 0.000 0.960 6 R CB -0.022 30.123 30.300 -0.258 0.000 0.858 6 R HN 0.725 nan 8.270 nan 0.000 0.439 7 H N -1.141 117.886 119.070 -0.072 0.000 2.460 7 H HA 0.206 4.755 4.556 -0.011 0.000 0.297 7 H C 1.722 177.003 175.328 -0.078 0.000 1.023 7 H CA 0.887 56.889 56.048 -0.076 0.000 1.321 7 H CB 0.257 29.900 29.762 -0.199 0.000 1.455 7 H HN 0.034 nan 8.280 nan 0.000 0.539 8 L N 0.286 121.483 121.223 -0.043 0.000 2.217 8 L HA -0.060 4.273 4.340 -0.011 0.000 0.211 8 L C 0.425 177.328 176.870 0.054 0.000 1.107 8 L CA 0.608 55.440 54.840 -0.013 0.000 0.783 8 L CB -0.027 42.002 42.059 -0.050 0.000 0.919 8 L HN 0.218 nan 8.230 nan 0.000 0.442 9 K N 0.894 121.309 120.400 0.026 0.000 3.129 9 K HA -0.176 4.137 4.320 -0.011 0.000 0.273 9 K C -0.220 176.400 176.600 0.034 0.000 1.123 9 K CA 0.932 57.236 56.287 0.028 0.000 0.800 9 K CB -2.204 30.325 32.500 0.048 0.000 1.238 9 K HN 0.572 nan 8.250 nan 0.000 0.492 10 I N -3.024 117.562 120.570 0.026 0.000 3.023 10 I HA 0.575 4.739 4.170 -0.011 0.000 0.312 10 I C 0.599 176.725 176.117 0.015 0.000 1.056 10 I CA -0.996 60.320 61.300 0.026 0.000 1.033 10 I CB 2.199 40.218 38.000 0.032 0.000 1.233 10 I HN 0.042 nan 8.210 nan 0.000 0.462 11 S N 1.105 116.815 115.700 0.016 0.000 2.608 11 S HA 0.328 4.791 4.470 -0.011 0.000 0.291 11 S C 0.712 175.319 174.600 0.011 0.000 1.146 11 S CA -0.564 57.644 58.200 0.012 0.000 1.043 11 S CB 1.989 65.196 63.200 0.013 0.000 1.037 11 S HN 0.867 nan 8.310 nan 0.000 0.520 12 K N 1.659 122.064 120.400 0.009 0.000 2.071 12 K HA -0.248 4.066 4.320 -0.011 0.000 0.217 12 K C 1.716 178.323 176.600 0.011 0.000 1.054 12 K CA 2.468 58.760 56.287 0.009 0.000 0.937 12 K CB -0.444 32.060 32.500 0.008 0.000 0.719 12 K HN 0.783 nan 8.250 nan 0.000 0.454 13 E N 0.388 120.596 120.200 0.013 0.000 2.478 13 E HA -0.170 4.173 4.350 -0.011 0.000 0.198 13 E C 1.462 178.073 176.600 0.018 0.000 1.046 13 E CA 0.933 57.343 56.400 0.016 0.000 0.870 13 E CB -0.134 29.576 29.700 0.017 0.000 0.818 13 E HN 0.615 nan 8.360 nan 0.000 0.527 14 Q N 0.307 120.118 119.800 0.018 0.000 2.398 14 Q HA 0.215 4.549 4.340 -0.011 0.000 0.204 14 Q C 0.531 176.540 176.000 0.016 0.000 0.932 14 Q CA 0.009 55.824 55.803 0.020 0.000 0.916 14 Q CB 0.365 29.117 28.738 0.024 0.000 1.024 14 Q HN 0.274 nan 8.270 nan 0.000 0.504 15 I N 2.617 123.195 120.570 0.013 0.000 2.436 15 I HA -0.002 4.162 4.170 -0.011 0.000 0.289 15 I C 0.678 176.796 176.117 0.002 0.000 1.083 15 I CA -0.252 61.053 61.300 0.009 0.000 1.372 15 I CB 0.820 38.824 38.000 0.007 0.000 1.408 15 I HN 0.079 nan 8.210 nan 0.000 0.516 16 T N 3.562 118.117 114.554 0.001 0.000 2.849 16 T HA 0.240 4.583 4.350 -0.011 0.000 0.284 16 T C -1.745 172.925 174.700 -0.050 0.000 1.004 16 T CA -1.620 60.476 62.100 -0.006 0.000 1.021 16 T CB 1.071 69.951 68.868 0.020 0.000 1.013 16 T HN 0.302 nan 8.240 nan 0.000 0.527 17 P HA 0.003 nan 4.420 nan 0.000 0.216 17 P C 0.033 177.145 177.300 -0.314 0.000 1.150 17 P CA 0.540 63.466 63.100 -0.290 0.000 0.843 17 P CB 0.040 31.458 31.700 -0.470 0.000 0.787 18 V N -0.128 119.677 119.914 -0.181 0.000 2.483 18 V HA 0.302 4.415 4.120 -0.011 0.000 0.295 18 V C -0.111 175.972 176.094 -0.020 0.000 1.035 18 V CA -0.601 61.617 62.300 -0.136 0.000 0.896 18 V CB 2.276 34.024 31.823 -0.126 0.000 0.986 18 V HN -0.312 nan 8.190 nan 0.000 0.447 19 V N 5.476 125.366 119.914 -0.040 0.000 2.623 19 V HA 0.449 4.562 4.120 -0.011 0.000 0.304 19 V C -0.681 175.414 176.094 0.001 0.000 1.054 19 V CA -0.658 61.661 62.300 0.030 0.000 0.882 19 V CB 1.873 33.718 31.823 0.037 0.000 1.002 19 V HN 0.681 nan 8.190 nan 0.000 0.424 20 L N 6.992 128.245 121.223 0.051 0.000 2.275 20 L HA 0.777 5.111 4.340 -0.011 0.000 0.288 20 L C -0.128 176.783 176.870 0.067 0.000 1.046 20 L CA 0.134 54.984 54.840 0.018 0.000 0.805 20 L CB 1.500 43.572 42.059 0.022 0.000 1.193 20 L HN 0.632 nan 8.230 nan 0.000 0.426 21 V N 3.590 123.557 119.914 0.088 0.000 2.769 21 V HA 0.891 5.004 4.120 -0.011 0.000 0.312 21 V C -0.575 175.576 176.094 0.095 0.000 1.058 21 V CA -0.694 61.707 62.300 0.168 0.000 0.952 21 V CB 1.734 33.817 31.823 0.433 0.000 1.019 21 V HN 0.600 nan 8.190 nan 0.000 0.445 22 V N 1.904 121.768 119.914 -0.084 0.000 3.012 22 V HA 0.691 4.804 4.120 -0.011 0.000 0.307 22 V C 0.979 176.744 176.094 -0.548 0.000 1.166 22 V CA 0.450 62.638 62.300 -0.187 0.000 0.974 22 V CB 2.290 34.047 31.823 -0.111 0.000 1.040 22 V HN 1.143 nan 8.190 nan 0.000 0.428 23 G N 1.573 110.177 108.800 -0.327 0.000 2.496 23 G HA2 -0.058 3.896 3.960 -0.011 0.000 0.214 23 G HA3 -0.058 3.896 3.960 -0.011 0.000 0.214 23 G C 0.433 175.207 174.900 -0.210 0.000 1.234 23 G CA 0.569 45.498 45.100 -0.286 0.000 0.807 23 G HN 0.657 nan 8.290 nan 0.000 0.543 24 D N 1.054 121.376 120.400 -0.131 0.000 2.371 24 D HA 0.201 4.835 4.640 -0.011 0.000 0.256 24 D C -1.328 174.902 176.300 -0.116 0.000 1.193 24 D CA -2.035 51.904 54.000 -0.100 0.000 0.881 24 D CB 1.694 42.450 40.800 -0.074 0.000 1.143 24 D HN -0.046 nan 8.370 nan 0.000 0.473 25 P HA -0.048 nan 4.420 nan 0.000 0.219 25 P C 1.290 178.495 177.300 -0.159 0.000 1.146 25 P CA 0.979 63.999 63.100 -0.132 0.000 0.808 25 P CB 0.176 31.848 31.700 -0.047 0.000 0.779 26 G N -0.089 108.650 108.800 -0.103 0.000 2.442 26 G HA2 -0.282 3.671 3.960 -0.011 0.000 0.219 26 G HA3 -0.282 3.671 3.960 -0.011 0.000 0.219 26 G C 1.820 176.656 174.900 -0.107 0.000 1.141 26 G CA 0.593 45.636 45.100 -0.095 0.000 0.763 26 G HN 0.186 nan 8.290 nan 0.000 0.554 27 R N -0.077 120.360 120.500 -0.103 0.000 2.115 27 R HA 0.046 4.379 4.340 -0.011 0.000 0.230 27 R C 2.627 178.857 176.300 -0.117 0.000 1.111 27 R CA 0.847 56.888 56.100 -0.097 0.000 0.976 27 R CB -0.567 29.682 30.300 -0.086 0.000 0.870 27 R HN 0.237 nan 8.270 nan 0.000 0.445 28 V N 1.161 120.989 119.914 -0.143 0.000 2.255 28 V HA -0.305 3.808 4.120 -0.011 0.000 0.247 28 V C 1.585 177.561 176.094 -0.196 0.000 1.051 28 V CA 2.285 64.487 62.300 -0.162 0.000 1.018 28 V CB -0.484 31.227 31.823 -0.187 0.000 0.641 28 V HN 0.393 nan 8.190 nan 0.000 0.445 29 D N -0.031 120.245 120.400 -0.207 0.000 2.149 29 D HA -0.185 4.448 4.640 -0.011 0.000 0.198 29 D C 2.147 178.339 176.300 -0.180 0.000 0.990 29 D CA 1.353 55.223 54.000 -0.217 0.000 0.839 29 D CB -0.182 40.515 40.800 -0.172 0.000 0.948 29 D HN 0.463 nan 8.370 nan 0.000 0.460 30 K N -0.156 120.166 120.400 -0.130 0.000 2.418 30 K HA 0.109 4.422 4.320 -0.011 0.000 0.195 30 K C 2.008 178.553 176.600 -0.093 0.000 1.035 30 K CA 0.091 56.321 56.287 -0.094 0.000 1.003 30 K CB 0.500 32.960 32.500 -0.068 0.000 0.793 30 K HN 0.153 nan 8.250 nan 0.000 0.494 31 I N 1.271 121.771 120.570 -0.116 0.000 2.628 31 I HA -0.179 3.984 4.170 -0.011 0.000 0.255 31 I C 2.129 178.177 176.117 -0.114 0.000 1.119 31 I CA 0.665 61.904 61.300 -0.101 0.000 1.448 31 I CB 0.103 38.049 38.000 -0.089 0.000 1.133 31 I HN 0.064 nan 8.210 nan 0.000 0.438 32 K N 0.639 120.925 120.400 -0.191 0.000 2.280 32 K HA -0.069 4.244 4.320 -0.011 0.000 0.202 32 K C 1.645 178.163 176.600 -0.136 0.000 1.047 32 K CA 1.101 57.239 56.287 -0.248 0.000 0.942 32 K CB -0.340 31.798 32.500 -0.603 0.000 0.739 32 K HN 0.128 nan 8.250 nan 0.000 0.457 33 V N 1.982 121.821 119.914 -0.125 0.000 3.217 33 V HA -0.089 4.025 4.120 -0.011 0.000 0.264 33 V C 1.810 177.945 176.094 0.069 0.000 1.135 33 V CA 1.175 63.484 62.300 0.014 0.000 1.142 33 V CB 0.660 32.467 31.823 -0.027 0.000 0.754 33 V HN 0.488 nan 8.190 nan 0.000 0.484 34 V N -3.926 116.013 119.914 0.042 0.000 3.483 34 V HA 0.303 4.417 4.120 -0.011 0.000 0.301 34 V C 0.751 176.922 176.094 0.128 0.000 1.389 34 V CA -0.547 61.795 62.300 0.070 0.000 1.101 34 V CB -0.654 31.189 31.823 0.033 0.000 0.971 34 V HN 0.368 nan 8.190 nan 0.000 0.434 35 C N 1.456 120.841 119.300 0.142 0.000 2.470 35 C HA 0.371 4.825 4.460 -0.011 0.000 0.350 35 C C 1.871 177.007 174.990 0.244 0.000 1.341 35 C CA 0.139 59.306 59.018 0.248 0.000 2.440 35 C CB 1.154 28.993 27.740 0.165 0.000 2.295 35 C HN 0.597 nan 8.230 nan 0.000 0.645 36 D N 0.430 120.975 120.400 0.242 0.000 2.117 36 D HA -0.013 4.620 4.640 -0.011 0.000 0.198 36 D C 0.913 177.262 176.300 0.082 0.000 0.982 36 D CA 1.678 55.755 54.000 0.128 0.000 0.828 36 D CB -0.085 40.764 40.800 0.081 0.000 0.967 36 D HN 0.727 nan 8.370 nan 0.000 0.464 37 S N -1.556 114.211 115.700 0.111 0.000 2.661 37 S HA 0.582 5.046 4.470 -0.011 0.000 0.268 37 S C -1.462 173.250 174.600 0.187 0.000 1.162 37 S CA -1.078 57.129 58.200 0.011 0.000 0.817 37 S CB 1.547 64.654 63.200 -0.156 0.000 1.141 37 S HN 0.243 nan 8.310 nan 0.000 0.477 38 Y N -2.163 118.189 120.300 0.087 0.000 2.638 38 Y HA 0.840 5.384 4.550 -0.011 0.000 0.335 38 Y C -1.735 174.216 175.900 0.085 0.000 1.155 38 Y CA -1.460 56.708 58.100 0.113 0.000 1.046 38 Y CB 1.073 39.547 38.460 0.023 0.000 1.303 38 Y HN 0.564 nan 8.280 nan 0.000 0.460 39 V N 2.238 122.334 119.914 0.304 0.000 2.419 39 V HA 0.259 4.372 4.120 -0.011 0.000 0.287 39 V C -1.150 175.056 176.094 0.186 0.000 1.017 39 V CA -0.793 61.621 62.300 0.190 0.000 0.844 39 V CB 1.006 32.914 31.823 0.141 0.000 1.011 39 V HN 0.752 nan 8.190 nan 0.000 0.429 40 D N 3.502 124.026 120.400 0.208 0.000 2.455 40 D HA 0.240 4.873 4.640 -0.011 0.000 0.241 40 D C 0.788 177.139 176.300 0.085 0.000 1.138 40 D CA 0.380 54.454 54.000 0.123 0.000 0.877 40 D CB 1.517 42.389 40.800 0.120 0.000 1.187 40 D HN 0.371 nan 8.370 nan 0.000 0.451 41 L N 0.742 122.003 121.223 0.064 0.000 2.515 41 L HA 0.490 4.823 4.340 -0.011 0.000 0.202 41 L C 0.721 177.633 176.870 0.069 0.000 1.056 41 L CA 0.137 55.013 54.840 0.061 0.000 0.847 41 L CB 0.086 42.176 42.059 0.051 0.000 1.131 41 L HN 0.440 nan 8.230 nan 0.000 0.484 42 A N -1.136 121.734 122.820 0.083 0.000 2.586 42 A HA 0.552 4.866 4.320 -0.011 0.000 0.291 42 A C -2.185 175.518 177.584 0.198 0.000 1.062 42 A CA -0.279 51.832 52.037 0.123 0.000 0.666 42 A CB 1.066 20.131 19.000 0.109 0.000 1.281 42 A HN 0.124 nan 8.150 nan 0.000 0.421 43 Y N 1.969 122.298 120.300 0.048 0.000 2.317 43 Y HA 0.440 4.983 4.550 -0.012 0.000 0.329 43 Y C -0.865 175.069 175.900 0.056 0.000 1.101 43 Y CA -0.524 57.605 58.100 0.048 0.000 1.228 43 Y CB 0.968 39.443 38.460 0.024 0.000 1.123 43 Y HN 0.857 nan 8.280 nan 0.000 0.457 44 N N 5.832 124.679 118.700 0.244 0.000 2.296 44 N HA 0.457 5.190 4.740 -0.011 0.000 0.294 44 N C -0.384 175.180 175.510 0.089 0.000 1.033 44 N CA -0.160 52.941 53.050 0.086 0.000 0.839 44 N CB 1.551 40.124 38.487 0.145 0.000 1.395 44 N HN 0.892 nan 8.380 nan 0.000 0.479 45 R N 0.555 121.012 120.500 -0.072 0.000 3.793 45 R HA -0.260 4.073 4.340 -0.011 0.000 0.464 45 R C 0.728 176.919 176.300 -0.182 0.000 0.241 45 R CA 2.200 58.227 56.100 -0.123 0.000 1.464 45 R CB -1.029 29.251 30.300 -0.033 0.000 0.954 45 R HN 0.766 nan 8.270 nan 0.000 0.583 46 E N 1.700 121.695 120.200 -0.342 0.000 2.479 46 E HA -0.013 4.330 4.350 -0.011 0.000 0.193 46 E C -0.259 176.208 176.600 -0.221 0.000 1.049 46 E CA 0.599 56.830 56.400 -0.283 0.000 0.870 46 E CB 0.216 29.682 29.700 -0.389 0.000 0.944 46 E HN 0.573 nan 8.360 nan 0.000 0.492 47 Y N 2.134 122.543 120.300 0.183 0.000 2.518 47 Y HA 0.286 4.829 4.550 -0.011 0.000 0.344 47 Y C 0.341 176.364 175.900 0.204 0.000 0.982 47 Y CA -0.735 57.453 58.100 0.148 0.000 1.234 47 Y CB 0.828 39.357 38.460 0.115 0.000 1.114 47 Y HN -0.169 nan 8.280 nan 0.000 0.515 48 K N 2.369 122.870 120.400 0.168 0.000 2.240 48 K HA 0.481 4.794 4.320 -0.011 0.000 0.271 48 K C -0.854 175.740 176.600 -0.009 0.000 1.018 48 K CA -0.364 55.895 56.287 -0.048 0.000 0.874 48 K CB 0.785 32.982 32.500 -0.504 0.000 1.098 48 K HN 0.452 nan 8.250 nan 0.000 0.458 49 S N 2.814 118.529 115.700 0.026 0.000 2.456 49 S HA 0.436 4.899 4.470 -0.011 0.000 0.316 49 S C -1.128 173.473 174.600 0.001 0.000 1.089 49 S CA -0.717 57.500 58.200 0.028 0.000 1.101 49 S CB 1.526 64.761 63.200 0.059 0.000 0.995 49 S HN 0.392 nan 8.310 nan 0.000 0.468 50 V N 3.183 123.088 119.914 -0.016 0.000 2.638 50 V HA 0.388 4.502 4.120 -0.011 0.000 0.306 50 V C -0.158 175.926 176.094 -0.017 0.000 1.052 50 V CA -0.854 61.437 62.300 -0.016 0.000 0.885 50 V CB 1.982 33.758 31.823 -0.078 0.000 0.999 50 V HN 0.879 nan 8.190 nan 0.000 0.424 51 E N 3.511 123.711 120.200 0.001 0.000 2.229 51 E HA 0.356 4.699 4.350 -0.011 0.000 0.283 51 E C -1.074 175.435 176.600 -0.151 0.000 1.030 51 E CA -0.380 55.970 56.400 -0.084 0.000 0.836 51 E CB 1.016 30.689 29.700 -0.046 0.000 1.068 51 E HN 0.741 nan 8.360 nan 0.000 0.401 52 C N 4.447 123.512 119.300 -0.392 0.000 2.366 52 C HA 0.452 4.905 4.460 -0.011 0.000 0.345 52 C C -0.460 174.077 174.990 -0.755 0.000 1.209 52 C CA -0.683 58.053 59.018 -0.470 0.000 2.050 52 C CB 0.493 27.814 27.740 -0.698 0.000 2.359 52 C HN 0.727 nan 8.230 nan 0.000 0.527 53 H N 1.627 120.571 119.070 -0.210 0.000 2.708 53 H HA 0.413 4.962 4.556 -0.011 0.000 0.320 53 H C -1.440 173.902 175.328 0.024 0.000 0.991 53 H CA -0.064 55.913 56.048 -0.119 0.000 1.243 53 H CB 1.513 31.243 29.762 -0.054 0.000 1.446 53 H HN 0.753 nan 8.280 nan 0.000 0.502 54 Y N 1.724 122.001 120.300 -0.040 0.000 2.479 54 Y HA 0.129 4.672 4.550 -0.011 0.000 0.338 54 Y C 0.026 176.004 175.900 0.129 0.000 1.055 54 Y CA -1.037 57.104 58.100 0.069 0.000 1.023 54 Y CB 1.156 39.691 38.460 0.126 0.000 1.287 54 Y HN 0.613 nan 8.280 nan 0.000 0.447 55 K N 4.409 124.568 120.400 -0.401 0.000 3.078 55 K HA -0.252 4.061 4.320 -0.011 0.000 0.261 55 K C 0.931 177.504 176.600 -0.046 0.000 0.947 55 K CA 1.284 57.411 56.287 -0.267 0.000 0.702 55 K CB -1.511 30.803 32.500 -0.310 0.000 1.318 55 K HN 1.375 nan 8.250 nan 0.000 0.473 56 G N -1.161 107.639 108.800 -0.000 0.000 2.212 56 G HA2 -0.317 3.636 3.960 -0.011 0.000 0.266 56 G HA3 -0.317 3.636 3.960 -0.011 0.000 0.266 56 G C -0.002 174.952 174.900 0.090 0.000 0.978 56 G CA 0.606 45.731 45.100 0.041 0.000 0.632 56 G HN 0.314 nan 8.290 nan 0.000 0.537 57 Q N 0.138 120.017 119.800 0.131 0.000 2.204 57 Q HA 0.630 4.963 4.340 -0.011 0.000 0.254 57 Q C 0.257 176.317 176.000 0.101 0.000 0.981 57 Q CA -0.378 55.529 55.803 0.174 0.000 0.897 57 Q CB 1.663 30.568 28.738 0.277 0.000 1.273 57 Q HN 0.699 nan 8.270 nan 0.000 0.464 58 K N 0.541 120.973 120.400 0.054 0.000 2.397 58 K HA 0.698 5.011 4.320 -0.011 0.000 0.253 58 K C -1.261 175.310 176.600 -0.048 0.000 0.932 58 K CA -0.569 55.580 56.287 -0.229 0.000 0.795 58 K CB 1.144 33.435 32.500 -0.348 0.000 1.159 58 K HN 0.458 nan 8.250 nan 0.000 0.424 59 F N 0.415 120.289 119.950 -0.126 0.000 2.619 59 F HA 0.434 4.954 4.527 -0.011 0.000 0.308 59 F C -0.958 174.790 175.800 -0.086 0.000 1.097 59 F CA -1.537 56.412 58.000 -0.086 0.000 0.953 59 F CB 0.923 39.891 39.000 -0.054 0.000 1.287 59 F HN 0.212 nan 8.300 nan 0.000 0.446 60 L N 2.022 123.314 121.223 0.115 0.000 2.467 60 L HA 0.257 4.590 4.340 -0.011 0.000 0.270 60 L C -0.064 176.895 176.870 0.149 0.000 1.205 60 L CA -0.358 54.523 54.840 0.069 0.000 0.828 60 L CB 1.111 43.205 42.059 0.058 0.000 1.101 60 L HN 0.952 nan 8.230 nan 0.000 0.479 61 C N 3.964 123.308 119.300 0.073 0.000 2.364 61 C HA 0.739 5.193 4.460 -0.011 0.000 0.324 61 C C -0.299 174.710 174.990 0.033 0.000 1.234 61 C CA -0.325 58.736 59.018 0.070 0.000 1.417 61 C CB 0.627 28.391 27.740 0.039 0.000 2.101 61 C HN 0.547 nan 8.230 nan 0.000 0.466 62 V N 5.978 125.924 119.914 0.055 0.000 2.789 62 V HA 0.697 4.810 4.120 -0.011 0.000 0.311 62 V C 0.158 176.277 176.094 0.042 0.000 1.073 62 V CA -0.297 62.042 62.300 0.066 0.000 0.921 62 V CB 2.364 34.256 31.823 0.115 0.000 1.009 62 V HN 0.994 nan 8.190 nan 0.000 0.426 63 S N 1.768 117.479 115.700 0.019 0.000 2.608 63 S HA 0.576 5.039 4.470 -0.011 0.000 0.291 63 S C 0.248 174.884 174.600 0.060 0.000 1.146 63 S CA -0.383 57.761 58.200 -0.093 0.000 1.043 63 S CB 1.059 64.188 63.200 -0.120 0.000 1.037 63 S HN 1.033 nan 8.310 nan 0.000 0.520 64 H N -0.247 118.878 119.070 0.092 0.000 3.540 64 H HA 0.428 4.977 4.556 -0.011 0.000 0.259 64 H C 0.894 176.166 175.328 -0.094 0.000 1.197 64 H CA -0.469 55.639 56.048 0.100 0.000 1.136 64 H CB -0.212 29.553 29.762 0.006 0.000 1.605 64 H HN 1.147 nan 8.280 nan 0.000 0.657 65 G N 1.952 110.734 108.800 -0.030 0.000 2.681 65 G HA2 -0.232 3.721 3.960 -0.011 0.000 0.220 65 G HA3 -0.232 3.721 3.960 -0.011 0.000 0.220 65 G C -0.635 174.328 174.900 0.104 0.000 1.353 65 G CA -0.244 44.839 45.100 -0.028 0.000 0.872 65 G HN 0.267 nan 8.290 nan 0.000 0.557 66 I N 1.951 122.534 120.570 0.023 0.000 2.365 66 I HA 0.572 4.736 4.170 -0.011 0.000 0.291 66 I C 0.959 177.086 176.117 0.017 0.000 1.004 66 I CA 0.762 62.080 61.300 0.030 0.000 1.311 66 I CB 0.982 38.963 38.000 -0.032 0.000 1.401 66 I HN 1.991 nan 8.210 nan 0.000 0.491 67 G N 3.399 112.212 108.800 0.022 0.000 2.742 67 G HA2 -0.136 3.818 3.960 -0.011 0.000 0.686 67 G HA3 -0.136 3.818 3.960 -0.011 0.000 0.686 67 G C 0.354 175.229 174.900 -0.042 0.000 1.220 67 G CA -0.210 44.888 45.100 -0.002 0.000 0.783 67 G HN 0.747 nan 8.290 nan 0.000 0.646 68 S N 0.503 116.189 115.700 -0.024 0.000 2.368 68 S HA 0.069 4.533 4.470 -0.011 0.000 0.225 68 S C 2.723 177.282 174.600 -0.068 0.000 1.030 68 S CA 2.085 60.263 58.200 -0.036 0.000 0.999 68 S CB -0.334 62.874 63.200 0.013 0.000 0.844 68 S HN 2.234 nan 8.310 nan 0.000 0.459 69 A N 1.716 124.509 122.820 -0.045 0.000 1.930 69 A HA 0.260 4.573 4.320 -0.011 0.000 0.217 69 A C 2.338 179.869 177.584 -0.088 0.000 1.175 69 A CA 1.479 53.484 52.037 -0.053 0.000 0.627 69 A CB -1.523 17.460 19.000 -0.029 0.000 0.815 69 A HN 0.659 nan 8.150 nan 0.000 0.443 70 G N -0.744 108.006 108.800 -0.083 0.000 2.453 70 G HA2 -0.157 3.797 3.960 -0.011 0.000 0.215 70 G HA3 -0.157 3.797 3.960 -0.011 0.000 0.215 70 G C 1.686 176.530 174.900 -0.094 0.000 1.147 70 G CA 1.288 46.355 45.100 -0.054 0.000 0.802 70 G HN 0.886 nan 8.290 nan 0.000 0.535 71 C N 0.074 119.206 119.300 -0.280 0.000 2.464 71 C HA 0.522 4.975 4.460 -0.011 0.000 0.278 71 C C 3.140 177.526 174.990 -1.007 0.000 1.375 71 C CA 0.652 59.227 59.018 -0.738 0.000 1.761 71 C CB -0.841 26.225 27.740 -1.124 0.000 1.944 71 C HN 0.456 nan 8.230 nan 0.000 0.509 72 A N 1.742 124.270 122.820 -0.486 0.000 1.917 72 A HA -0.100 4.214 4.320 -0.011 0.000 0.219 72 A C 2.206 179.653 177.584 -0.229 0.000 1.182 72 A CA 2.125 54.014 52.037 -0.246 0.000 0.633 72 A CB -0.787 18.156 19.000 -0.095 0.000 0.819 72 A HN 0.681 nan 8.150 nan 0.000 0.448 73 I N -0.864 119.555 120.570 -0.252 0.000 2.208 73 I HA -0.325 3.838 4.170 -0.011 0.000 0.245 73 I C 2.752 178.687 176.117 -0.303 0.000 1.097 73 I CA 1.421 62.561 61.300 -0.267 0.000 1.363 73 I CB -0.364 37.394 38.000 -0.403 0.000 1.051 73 I HN 0.637 nan 8.210 nan 0.000 0.413 74 C N 1.038 120.097 119.300 -0.401 0.000 2.436 74 C HA -0.213 4.240 4.460 -0.011 0.000 0.277 74 C C 2.772 177.712 174.990 -0.083 0.000 1.241 74 C CA 0.865 59.676 59.018 -0.345 0.000 1.721 74 C CB -1.237 26.339 27.740 -0.274 0.000 2.043 74 C HN 0.459 nan 8.230 nan 0.000 0.472 75 F N 0.694 120.608 119.950 -0.060 0.000 2.186 75 F HA -0.074 4.446 4.527 -0.012 0.000 0.299 75 F C 2.745 178.516 175.800 -0.048 0.000 1.090 75 F CA 1.075 59.047 58.000 -0.045 0.000 1.307 75 F CB -0.418 38.550 39.000 -0.053 0.000 1.019 75 F HN 0.283 nan 8.300 nan 0.000 0.489 76 E N 0.815 121.078 120.200 0.104 0.000 2.072 76 E HA -0.176 4.168 4.350 -0.011 0.000 0.191 76 E C 1.961 178.576 176.600 0.025 0.000 0.985 76 E CA 1.058 57.486 56.400 0.046 0.000 0.801 76 E CB -0.353 29.352 29.700 0.008 0.000 0.750 76 E HN 0.559 nan 8.360 nan 0.000 0.452 77 E N 0.625 120.824 120.200 -0.000 0.000 2.110 77 E HA -0.130 4.213 4.350 -0.011 0.000 0.193 77 E C 2.319 178.926 176.600 0.012 0.000 0.988 77 E CA 0.588 56.985 56.400 -0.006 0.000 0.804 77 E CB -0.053 29.623 29.700 -0.039 0.000 0.745 77 E HN 0.191 nan 8.360 nan 0.000 0.458 78 L N 0.113 121.359 121.223 0.038 0.000 2.027 78 L HA -0.194 4.139 4.340 -0.011 0.000 0.206 78 L C 2.576 179.462 176.870 0.028 0.000 1.074 78 L CA 0.807 55.674 54.840 0.045 0.000 0.745 78 L CB -0.346 41.766 42.059 0.088 0.000 0.898 78 L HN 0.302 nan 8.230 nan 0.000 0.433 79 C N -0.648 118.673 119.300 0.036 0.000 2.457 79 C HA -0.119 4.334 4.460 -0.011 0.000 0.278 79 C C 2.558 177.554 174.990 0.009 0.000 1.309 79 C CA 0.329 59.357 59.018 0.016 0.000 1.735 79 C CB -0.755 26.997 27.740 0.019 0.000 1.992 79 C HN 0.509 nan 8.230 nan 0.000 0.493 80 Q N 0.723 120.530 119.800 0.012 0.000 2.482 80 Q HA 0.045 4.378 4.340 -0.011 0.000 0.209 80 Q C 0.345 176.348 176.000 0.006 0.000 0.961 80 Q CA 0.556 56.363 55.803 0.007 0.000 0.945 80 Q CB -0.058 28.683 28.738 0.006 0.000 1.012 80 Q HN 0.708 nan 8.270 nan 0.000 0.515 81 N N -1.091 117.612 118.700 0.006 0.000 2.466 81 N HA 0.131 4.864 4.740 -0.011 0.000 0.272 81 N C 0.161 175.673 175.510 0.002 0.000 1.455 81 N CA 0.604 53.657 53.050 0.005 0.000 0.875 81 N CB 1.905 40.395 38.487 0.005 0.000 1.372 81 N HN 0.273 nan 8.380 nan 0.000 0.492 82 G N 0.495 109.294 108.800 -0.002 0.000 2.184 82 G HA2 -0.223 3.731 3.960 -0.011 0.000 0.206 82 G HA3 -0.223 3.731 3.960 -0.011 0.000 0.206 82 G C 0.300 175.181 174.900 -0.031 0.000 0.995 82 G CA -0.071 45.024 45.100 -0.008 0.000 0.651 82 G HN 0.535 nan 8.290 nan 0.000 0.511 83 A N 0.065 122.865 122.820 -0.033 0.000 2.498 83 A HA 0.631 4.944 4.320 -0.011 0.000 0.239 83 A C 1.288 178.819 177.584 -0.089 0.000 1.068 83 A CA 1.144 53.142 52.037 -0.064 0.000 0.766 83 A CB 0.426 19.404 19.000 -0.038 0.000 1.003 83 A HN 0.205 nan 8.150 nan 0.000 0.497 84 K N 0.731 121.028 120.400 -0.171 0.000 2.462 84 K HA 0.256 4.570 4.320 -0.011 0.000 0.201 84 K C -0.553 175.954 176.600 -0.155 0.000 1.268 84 K CA 0.602 56.783 56.287 -0.176 0.000 0.933 84 K CB 0.862 33.151 32.500 -0.352 0.000 1.162 84 K HN 0.457 nan 8.250 nan 0.000 0.527 85 V N 2.663 122.456 119.914 -0.202 0.000 2.577 85 V HA 0.468 4.581 4.120 -0.011 0.000 0.303 85 V C -0.792 175.227 176.094 -0.126 0.000 1.042 85 V CA -0.733 61.486 62.300 -0.137 0.000 0.872 85 V CB 2.346 34.088 31.823 -0.134 0.000 0.998 85 V HN 0.027 nan 8.190 nan 0.000 0.423 86 I N 5.773 126.271 120.570 -0.120 0.000 2.439 86 I HA 0.517 4.680 4.170 -0.011 0.000 0.285 86 I C -0.811 175.225 176.117 -0.136 0.000 1.021 86 I CA -0.345 60.878 61.300 -0.129 0.000 1.091 86 I CB 1.941 39.832 38.000 -0.181 0.000 1.242 86 I HN 0.415 nan 8.210 nan 0.000 0.439 87 I N 5.940 126.445 120.570 -0.108 0.000 2.339 87 I HA 0.378 4.542 4.170 -0.011 0.000 0.290 87 I C 0.232 176.317 176.117 -0.053 0.000 0.994 87 I CA -0.634 60.610 61.300 -0.094 0.000 1.191 87 I CB 1.590 39.525 38.000 -0.108 0.000 1.343 87 I HN 0.568 nan 8.210 nan 0.000 0.458 88 R N 6.063 126.539 120.500 -0.040 0.000 2.234 88 R HA 0.675 5.008 4.340 -0.011 0.000 0.324 88 R C -0.860 175.455 176.300 0.024 0.000 1.054 88 R CA -0.261 55.860 56.100 0.034 0.000 0.912 88 R CB 1.035 31.366 30.300 0.050 0.000 1.030 88 R HN 0.728 nan 8.270 nan 0.000 0.455 89 A N 3.525 126.364 122.820 0.032 0.000 2.287 89 A HA 0.730 5.043 4.320 -0.011 0.000 0.317 89 A C -0.336 177.262 177.584 0.022 0.000 1.220 89 A CA -0.122 51.920 52.037 0.009 0.000 0.835 89 A CB 1.465 20.454 19.000 -0.018 0.000 1.180 89 A HN 0.961 nan 8.150 nan 0.000 0.500 90 G N 0.350 109.164 108.800 0.024 0.000 2.634 90 G HA2 0.647 4.600 3.960 -0.011 0.000 0.309 90 G HA3 0.647 4.600 3.960 -0.011 0.000 0.309 90 G C -0.425 174.487 174.900 0.021 0.000 1.299 90 G CA 0.243 45.359 45.100 0.028 0.000 0.798 90 G HN 1.466 nan 8.290 nan 0.000 0.490 91 S N -2.104 113.612 115.700 0.026 0.000 2.704 91 S HA 0.837 5.300 4.470 -0.011 0.000 0.305 91 S C 0.045 174.665 174.600 0.033 0.000 1.107 91 S CA -0.063 58.151 58.200 0.023 0.000 0.993 91 S CB 1.118 64.330 63.200 0.020 0.000 1.110 91 S HN 2.187 nan 8.310 nan 0.000 0.534 92 C N -1.242 118.073 119.300 0.025 0.000 3.321 92 C HA 0.950 5.404 4.460 -0.011 0.000 0.329 92 C C 0.364 175.356 174.990 0.004 0.000 1.394 92 C CA -0.342 58.687 59.018 0.019 0.000 1.291 92 C CB 0.694 28.435 27.740 0.001 0.000 1.606 92 C HN 1.246 nan 8.230 nan 0.000 0.463 93 G N 0.248 109.038 108.800 -0.017 0.000 2.488 93 G HA2 0.611 4.565 3.960 -0.011 0.000 0.318 93 G HA3 0.611 4.565 3.960 -0.011 0.000 0.318 93 G C -0.637 174.220 174.900 -0.072 0.000 1.188 93 G CA -0.059 45.017 45.100 -0.040 0.000 0.944 93 G HN 1.452 nan 8.290 nan 0.000 0.495 94 S N -0.522 115.133 115.700 -0.076 0.000 2.489 94 S HA 0.387 4.850 4.470 -0.011 0.000 0.291 94 S C 0.788 175.298 174.600 -0.149 0.000 1.151 94 S CA -0.809 57.327 58.200 -0.108 0.000 1.082 94 S CB 0.828 63.971 63.200 -0.094 0.000 1.019 94 S HN 0.400 nan 8.310 nan 0.000 0.492 95 L N 3.494 124.590 121.223 -0.211 0.000 2.728 95 L HA 0.347 4.680 4.340 -0.011 0.000 0.238 95 L C 0.175 176.919 176.870 -0.210 0.000 1.143 95 L CA -0.025 54.596 54.840 -0.366 0.000 0.937 95 L CB 0.109 41.929 42.059 -0.398 0.000 1.225 95 L HN 0.551 nan 8.230 nan 0.000 0.507 96 Q N 0.144 119.876 119.800 -0.112 0.000 3.064 96 Q HA 0.252 4.585 4.340 -0.011 0.000 0.258 96 Q C -2.035 173.943 176.000 -0.037 0.000 0.972 96 Q CA -1.478 54.295 55.803 -0.050 0.000 0.761 96 Q CB 1.395 30.078 28.738 -0.093 0.000 1.281 96 Q HN 0.009 nan 8.270 nan 0.000 0.455 97 P HA -0.087 nan 4.420 nan 0.000 0.223 97 P C 0.514 177.817 177.300 0.005 0.000 1.151 97 P CA 0.824 63.939 63.100 0.025 0.000 0.787 97 P CB 0.561 32.311 31.700 0.082 0.000 0.788 98 D N -1.075 119.334 120.400 0.014 0.000 2.219 98 D HA -0.077 4.557 4.640 -0.011 0.000 0.205 98 D C 1.692 177.994 176.300 0.004 0.000 0.970 98 D CA 0.908 54.916 54.000 0.013 0.000 0.851 98 D CB -0.184 40.630 40.800 0.023 0.000 0.943 98 D HN 0.173 nan 8.370 nan 0.000 0.488 99 L N -0.830 120.372 121.223 -0.036 0.000 2.600 99 L HA 0.289 4.622 4.340 -0.011 0.000 0.213 99 L C 0.149 176.897 176.870 -0.202 0.000 1.045 99 L CA 0.218 55.029 54.840 -0.047 0.000 0.863 99 L CB 0.803 42.839 42.059 -0.039 0.000 1.189 99 L HN -0.216 nan 8.230 nan 0.000 0.484 100 I N 1.080 121.449 120.570 -0.336 0.000 2.328 100 I HA 0.255 4.419 4.170 -0.011 0.000 0.287 100 I C -0.498 175.486 176.117 -0.222 0.000 1.012 100 I CA -0.416 60.563 61.300 -0.535 0.000 1.195 100 I CB 1.218 38.843 38.000 -0.626 0.000 1.350 100 I HN 0.042 nan 8.210 nan 0.000 0.464 101 K N 4.394 124.721 120.400 -0.121 0.000 2.258 101 K HA 0.510 4.823 4.320 -0.011 0.000 0.236 101 K C -0.165 176.426 176.600 -0.016 0.000 1.008 101 K CA -1.001 55.266 56.287 -0.034 0.000 0.869 101 K CB 1.563 34.071 32.500 0.013 0.000 1.171 101 K HN 0.358 nan 8.250 nan 0.000 0.447 102 R N 0.134 120.633 120.500 -0.001 0.000 2.537 102 R HA 0.024 4.357 4.340 -0.011 0.000 0.281 102 R C 0.625 176.930 176.300 0.009 0.000 0.988 102 R CA 1.955 58.058 56.100 0.004 0.000 1.077 102 R CB -0.328 29.979 30.300 0.012 0.000 0.932 102 R HN 0.815 nan 8.270 nan 0.000 0.409 103 G N 2.623 111.422 108.800 -0.001 0.000 2.241 103 G HA2 -0.246 3.707 3.960 -0.011 0.000 0.244 103 G HA3 -0.246 3.707 3.960 -0.011 0.000 0.244 103 G C -0.245 174.654 174.900 -0.000 0.000 0.998 103 G CA 0.143 45.233 45.100 -0.016 0.000 0.621 103 G HN 0.663 nan 8.290 nan 0.000 0.519 104 D N 0.457 120.880 120.400 0.038 0.000 2.382 104 D HA 0.475 5.109 4.640 -0.011 0.000 0.240 104 D C 0.858 177.217 176.300 0.098 0.000 1.146 104 D CA 0.315 54.383 54.000 0.113 0.000 0.897 104 D CB 0.847 41.746 40.800 0.164 0.000 1.197 104 D HN 0.348 nan 8.370 nan 0.000 0.432 105 I N 1.046 121.709 120.570 0.155 0.000 2.404 105 I HA 0.207 4.371 4.170 -0.011 0.000 0.293 105 I C -0.244 175.974 176.117 0.167 0.000 0.992 105 I CA -0.664 60.697 61.300 0.102 0.000 1.149 105 I CB 1.859 39.885 38.000 0.042 0.000 1.315 105 I HN 0.181 nan 8.210 nan 0.000 0.446 106 C N 7.879 127.242 119.300 0.105 0.000 2.369 106 C HA 0.597 5.050 4.460 -0.011 0.000 0.322 106 C C -0.193 174.838 174.990 0.069 0.000 1.258 106 C CA -0.489 58.601 59.018 0.121 0.000 1.487 106 C CB 0.087 27.876 27.740 0.082 0.000 2.165 106 C HN 0.627 nan 8.230 nan 0.000 0.483 107 I N 5.753 126.362 120.570 0.064 0.000 2.321 107 I HA 0.355 4.518 4.170 -0.011 0.000 0.291 107 I C -0.003 176.209 176.117 0.159 0.000 0.998 107 I CA -0.073 61.247 61.300 0.034 0.000 1.227 107 I CB 0.851 38.783 38.000 -0.113 0.000 1.368 107 I HN 0.543 nan 8.210 nan 0.000 0.466 108 C N 5.163 124.560 119.300 0.163 0.000 2.376 108 C HA 0.318 4.771 4.460 -0.011 0.000 0.335 108 C C 1.414 176.514 174.990 0.183 0.000 1.229 108 C CA -0.614 58.502 59.018 0.164 0.000 1.867 108 C CB 1.091 28.871 27.740 0.067 0.000 2.319 108 C HN 0.841 nan 8.230 nan 0.000 0.515 109 N N 1.044 119.771 118.700 0.045 0.000 2.273 109 N HA 0.262 4.995 4.740 -0.011 0.000 0.192 109 N C -0.134 175.310 175.510 -0.110 0.000 1.132 109 N CA 0.223 53.186 53.050 -0.145 0.000 0.887 109 N CB 0.563 38.711 38.487 -0.566 0.000 1.048 109 N HN 0.731 nan 8.380 nan 0.000 0.490 110 A N -0.297 122.478 122.820 -0.075 0.000 2.602 110 A HA 0.872 5.185 4.320 -0.011 0.000 0.290 110 A C -1.744 175.800 177.584 -0.067 0.000 1.114 110 A CA -0.215 51.776 52.037 -0.077 0.000 0.683 110 A CB 1.241 20.185 19.000 -0.094 0.000 1.281 110 A HN 0.439 nan 8.150 nan 0.000 0.416 111 A N -0.500 122.273 122.820 -0.077 0.000 2.587 111 A HA 0.690 5.004 4.320 -0.011 0.000 0.293 111 A C -1.156 176.355 177.584 -0.122 0.000 1.087 111 A CA -0.426 51.557 52.037 -0.090 0.000 0.692 111 A CB 1.037 20.000 19.000 -0.061 0.000 1.291 111 A HN 1.586 nan 8.150 nan 0.000 0.407 112 V N 1.674 121.476 119.914 -0.187 0.000 2.461 112 V HA 0.251 4.364 4.120 -0.011 0.000 0.275 112 V C 0.642 176.658 176.094 -0.131 0.000 1.047 112 V CA -0.159 61.986 62.300 -0.260 0.000 0.955 112 V CB 0.860 32.317 31.823 -0.611 0.000 0.988 112 V HN 0.794 nan 8.190 nan 0.000 0.471 113 R N 3.251 123.723 120.500 -0.046 0.000 4.138 113 R HA 0.147 4.480 4.340 -0.011 0.000 0.206 113 R C 0.448 176.851 176.300 0.171 0.000 1.667 113 R CA -0.018 56.111 56.100 0.048 0.000 1.481 113 R CB -0.011 30.293 30.300 0.007 0.000 1.388 113 R HN 0.716 nan 8.270 nan 0.000 0.776 114 E N 2.459 122.713 120.200 0.089 0.000 2.364 114 E HA -0.029 4.315 4.350 -0.011 0.000 0.270 114 E C -0.390 176.273 176.600 0.106 0.000 1.398 114 E CA -0.275 56.193 56.400 0.113 0.000 1.721 114 E CB 0.074 29.834 29.700 0.100 0.000 1.525 114 E HN 0.434 nan 8.360 nan 0.000 0.446 115 D N -0.925 119.568 120.400 0.155 0.000 2.668 115 D HA 0.195 4.828 4.640 -0.011 0.000 0.249 115 D C 0.746 177.149 176.300 0.173 0.000 1.150 115 D CA -0.644 53.436 54.000 0.132 0.000 1.090 115 D CB 0.811 41.676 40.800 0.109 0.000 1.244 115 D HN 0.008 nan 8.370 nan 0.000 0.636 116 R N -0.909 119.675 120.500 0.139 0.000 2.350 116 R HA 0.229 4.562 4.340 -0.011 0.000 0.199 116 R C 1.925 178.311 176.300 0.143 0.000 0.876 116 R CA 1.001 57.181 56.100 0.133 0.000 1.062 116 R CB -0.652 29.680 30.300 0.053 0.000 1.263 116 R HN 0.308 nan 8.270 nan 0.000 0.641 117 V N 0.987 120.950 119.914 0.083 0.000 2.282 117 V HA -0.276 3.837 4.120 -0.011 0.000 0.249 117 V C 2.176 178.287 176.094 0.028 0.000 1.057 117 V CA 2.211 64.535 62.300 0.041 0.000 1.032 117 V CB -1.349 30.483 31.823 0.016 0.000 0.645 117 V HN 0.496 nan 8.190 nan 0.000 0.447 118 S N -0.271 115.441 115.700 0.019 0.000 2.399 118 S HA -0.270 4.194 4.470 -0.011 0.000 0.231 118 S C 1.931 176.442 174.600 -0.149 0.000 1.022 118 S CA 1.690 59.842 58.200 -0.082 0.000 0.983 118 S CB -0.883 62.244 63.200 -0.122 0.000 0.803 118 S HN 0.750 nan 8.310 nan 0.000 0.480 119 H N 1.145 120.210 119.070 -0.008 0.000 2.462 119 H HA 0.212 4.762 4.556 -0.011 0.000 0.292 119 H C 1.912 177.214 175.328 -0.043 0.000 1.049 119 H CA 1.254 57.296 56.048 -0.011 0.000 1.334 119 H CB -0.096 29.675 29.762 0.015 0.000 1.404 119 H HN 0.416 nan 8.280 nan 0.000 0.544 120 L N 0.154 121.416 121.223 0.065 0.000 2.478 120 L HA -0.100 4.233 4.340 -0.011 0.000 0.223 120 L C 1.722 178.556 176.870 -0.060 0.000 1.140 120 L CA 0.096 54.938 54.840 0.003 0.000 0.842 120 L CB 0.056 42.123 42.059 0.012 0.000 0.953 120 L HN 0.134 nan 8.230 nan 0.000 0.452 121 L N -1.028 120.141 121.223 -0.090 0.000 2.316 121 L HA 0.303 4.636 4.340 -0.011 0.000 0.207 121 L C 0.217 176.947 176.870 -0.233 0.000 1.070 121 L CA 0.846 55.602 54.840 -0.139 0.000 0.820 121 L CB 0.311 42.297 42.059 -0.122 0.000 0.992 121 L HN 0.037 nan 8.230 nan 0.000 0.466 122 I N -2.191 118.220 120.570 -0.265 0.000 2.842 122 I HA 0.267 4.430 4.170 -0.011 0.000 0.297 122 I C -0.497 175.465 176.117 -0.257 0.000 1.380 122 I CA -0.700 60.374 61.300 -0.376 0.000 1.018 122 I CB 1.346 39.034 38.000 -0.520 0.000 1.311 122 I HN 0.058 nan 8.210 nan 0.000 0.439 123 H N 4.766 123.808 119.070 -0.047 0.000 3.038 123 H HA 0.075 4.624 4.556 -0.012 0.000 0.338 123 H C 1.205 176.574 175.328 0.068 0.000 1.041 123 H CA 1.047 57.118 56.048 0.039 0.000 1.394 123 H CB 0.491 30.285 29.762 0.054 0.000 1.357 123 H HN 0.871 nan 8.280 nan 0.000 0.600 124 G N 2.493 111.450 108.800 0.261 0.000 2.501 124 G HA2 -0.238 3.715 3.960 -0.011 0.000 0.220 124 G HA3 -0.238 3.715 3.960 -0.011 0.000 0.220 124 G C 1.045 176.053 174.900 0.179 0.000 1.114 124 G CA 0.449 45.685 45.100 0.226 0.000 0.757 124 G HN 0.546 nan 8.290 nan 0.000 0.559 125 D N -0.590 119.923 120.400 0.188 0.000 2.312 125 D HA 0.001 4.635 4.640 -0.011 0.000 0.211 125 D C 0.551 176.933 176.300 0.136 0.000 0.964 125 D CA -0.114 53.968 54.000 0.136 0.000 0.877 125 D CB -0.075 40.789 40.800 0.107 0.000 0.924 125 D HN 0.267 nan 8.370 nan 0.000 0.515 126 F N 2.691 122.652 119.950 0.019 0.000 2.529 126 F HA 0.172 4.692 4.527 -0.012 0.000 0.365 126 F C -1.774 174.006 175.800 -0.034 0.000 1.102 126 F CA -2.063 55.932 58.000 -0.008 0.000 1.271 126 F CB 0.555 39.543 39.000 -0.019 0.000 1.120 126 F HN -0.168 nan 8.300 nan 0.000 0.579 127 P HA 0.215 nan 4.420 nan 0.000 0.279 127 P C -1.559 175.668 177.300 -0.121 0.000 1.239 127 P CA -0.464 62.496 63.100 -0.233 0.000 0.789 127 P CB 1.167 32.681 31.700 -0.310 0.000 0.933 128 A N 3.229 126.017 122.820 -0.053 0.000 2.316 128 A HA 0.504 4.817 4.320 -0.011 0.000 0.311 128 A C -0.326 177.221 177.584 -0.062 0.000 1.339 128 A CA -0.462 51.559 52.037 -0.026 0.000 0.960 128 A CB -0.141 18.843 19.000 -0.027 0.000 1.152 128 A HN 0.469 nan 8.150 nan 0.000 0.547 129 V N 2.694 122.571 119.914 -0.061 0.000 2.971 129 V HA 0.825 4.938 4.120 -0.011 0.000 0.309 129 V C 0.441 176.502 176.094 -0.054 0.000 1.130 129 V CA 0.214 62.468 62.300 -0.078 0.000 0.964 129 V CB 2.199 33.956 31.823 -0.111 0.000 1.029 129 V HN 1.154 nan 8.190 nan 0.000 0.427 130 G N 2.572 111.339 108.800 -0.055 0.000 2.502 130 G HA2 0.442 4.395 3.960 -0.011 0.000 0.305 130 G HA3 0.442 4.395 3.960 -0.011 0.000 0.305 130 G C -0.758 174.138 174.900 -0.006 0.000 1.190 130 G CA -0.411 44.672 45.100 -0.030 0.000 0.933 130 G HN 0.922 nan 8.290 nan 0.000 0.503 131 D N -0.780 119.630 120.400 0.017 0.000 2.389 131 D HA 0.094 4.727 4.640 -0.011 0.000 0.247 131 D C 1.022 177.383 176.300 0.101 0.000 1.128 131 D CA -0.389 53.645 54.000 0.057 0.000 0.884 131 D CB 0.546 41.372 40.800 0.043 0.000 1.194 131 D HN 0.134 nan 8.370 nan 0.000 0.441 132 F N 3.308 123.262 119.950 0.007 0.000 2.146 132 F HA -0.127 4.393 4.527 -0.012 0.000 0.298 132 F C 1.631 177.490 175.800 0.098 0.000 1.096 132 F CA 1.369 59.395 58.000 0.044 0.000 1.275 132 F CB -0.042 38.966 39.000 0.012 0.000 1.008 132 F HN 0.416 nan 8.300 nan 0.000 0.480 133 D N 0.387 120.761 120.400 -0.043 0.000 2.123 133 D HA -0.174 4.459 4.640 -0.011 0.000 0.196 133 D C 2.547 178.730 176.300 -0.194 0.000 0.992 133 D CA 1.866 55.764 54.000 -0.170 0.000 0.833 133 D CB -0.589 40.217 40.800 0.011 0.000 0.954 133 D HN 0.276 nan 8.370 nan 0.000 0.455 134 V N 0.548 120.411 119.914 -0.085 0.000 2.261 134 V HA -0.276 3.838 4.120 -0.011 0.000 0.246 134 V C 2.266 178.310 176.094 -0.082 0.000 1.047 134 V CA 1.562 63.821 62.300 -0.069 0.000 1.015 134 V CB -0.836 30.969 31.823 -0.030 0.000 0.642 134 V HN 0.179 nan 8.190 nan 0.000 0.446 135 Y N 1.402 121.581 120.300 -0.203 0.000 2.165 135 Y HA -0.298 4.245 4.550 -0.011 0.000 0.286 135 Y C 2.347 178.076 175.900 -0.285 0.000 1.155 135 Y CA 2.269 60.251 58.100 -0.196 0.000 1.164 135 Y CB -0.328 38.053 38.460 -0.132 0.000 0.978 135 Y HN 0.398 nan 8.280 nan 0.000 0.513 136 D N -1.033 119.114 120.400 -0.421 0.000 2.084 136 D HA -0.163 4.470 4.640 -0.011 0.000 0.196 136 D C 2.045 178.152 176.300 -0.322 0.000 0.985 136 D CA 2.240 55.928 54.000 -0.521 0.000 0.826 136 D CB -0.310 39.950 40.800 -0.900 0.000 0.978 136 D HN 0.387 nan 8.370 nan 0.000 0.456 137 T N 0.513 114.914 114.554 -0.256 0.000 2.635 137 T HA -0.179 4.164 4.350 -0.011 0.000 0.267 137 T C 2.138 176.737 174.700 -0.168 0.000 1.040 137 T CA 1.214 63.213 62.100 -0.168 0.000 1.156 137 T CB -0.533 68.260 68.868 -0.125 0.000 0.863 137 T HN 0.149 nan 8.240 nan 0.000 0.430 138 L N 1.035 122.142 121.223 -0.193 0.000 2.042 138 L HA -0.150 4.183 4.340 -0.011 0.000 0.210 138 L C 2.722 179.466 176.870 -0.211 0.000 1.076 138 L CA 1.166 55.895 54.840 -0.185 0.000 0.749 138 L CB -0.567 41.381 42.059 -0.185 0.000 0.893 138 L HN 0.282 nan 8.230 nan 0.000 0.432 139 N N -0.103 118.415 118.700 -0.302 0.000 2.188 139 N HA -0.150 4.583 4.740 -0.011 0.000 0.184 139 N C 1.808 177.212 175.510 -0.177 0.000 1.018 139 N CA 1.127 54.007 53.050 -0.284 0.000 0.858 139 N CB 0.021 38.267 38.487 -0.401 0.000 0.989 139 N HN 0.364 nan 8.380 nan 0.000 0.426 140 K N 0.296 120.602 120.400 -0.156 0.000 2.097 140 K HA 0.020 4.333 4.320 -0.011 0.000 0.205 140 K C 2.226 178.779 176.600 -0.078 0.000 1.050 140 K CA 0.679 56.905 56.287 -0.101 0.000 0.938 140 K CB -0.021 32.426 32.500 -0.089 0.000 0.718 140 K HN 0.148 nan 8.250 nan 0.000 0.442 141 C N 0.491 119.742 119.300 -0.082 0.000 2.429 141 C HA -0.097 4.356 4.460 -0.011 0.000 0.277 141 C C 2.830 177.789 174.990 -0.051 0.000 1.262 141 C CA 0.968 59.954 59.018 -0.054 0.000 1.733 141 C CB -0.782 26.927 27.740 -0.051 0.000 2.010 141 C HN 0.548 nan 8.230 nan 0.000 0.483 142 A N -0.329 122.447 122.820 -0.074 0.000 1.972 142 A HA -0.240 4.073 4.320 -0.011 0.000 0.219 142 A C 2.037 179.587 177.584 -0.058 0.000 1.169 142 A CA 1.629 53.626 52.037 -0.067 0.000 0.635 142 A CB -0.511 18.435 19.000 -0.090 0.000 0.810 142 A HN 0.769 nan 8.150 nan 0.000 0.446 143 Q N -0.604 119.158 119.800 -0.063 0.000 2.046 143 Q HA -0.162 4.171 4.340 -0.011 0.000 0.200 143 Q C 2.042 178.022 176.000 -0.033 0.000 0.975 143 Q CA 1.528 57.300 55.803 -0.050 0.000 0.836 143 Q CB -0.191 28.516 28.738 -0.051 0.000 0.896 143 Q HN 0.748 nan 8.270 nan 0.000 0.428 144 E N 0.612 120.795 120.200 -0.028 0.000 2.070 144 E HA -0.192 4.152 4.350 -0.011 0.000 0.197 144 E C 1.698 178.293 176.600 -0.008 0.000 1.004 144 E CA 0.957 57.348 56.400 -0.016 0.000 0.805 144 E CB -0.094 29.599 29.700 -0.011 0.000 0.744 144 E HN 0.313 nan 8.360 nan 0.000 0.451 145 L N 0.968 122.187 121.223 -0.007 0.000 2.610 145 L HA -0.005 4.328 4.340 -0.011 0.000 0.232 145 L C 0.348 177.218 176.870 -0.000 0.000 1.149 145 L CA -0.075 54.767 54.840 0.003 0.000 0.872 145 L CB -0.395 41.669 42.059 0.008 0.000 0.992 145 L HN 0.199 nan 8.230 nan 0.000 0.447 146 N N 0.760 119.454 118.700 -0.011 0.000 2.725 146 N HA -0.157 4.577 4.740 -0.011 0.000 0.251 146 N C -0.869 174.633 175.510 -0.013 0.000 1.031 146 N CA 0.377 53.419 53.050 -0.013 0.000 0.720 146 N CB -0.637 37.847 38.487 -0.006 0.000 0.930 146 N HN 0.043 nan 8.380 nan 0.000 0.543 147 V N 1.798 121.698 119.914 -0.023 0.000 2.378 147 V HA 0.383 4.496 4.120 -0.011 0.000 0.288 147 V C -1.723 174.339 176.094 -0.054 0.000 1.016 147 V CA -1.256 61.029 62.300 -0.024 0.000 0.840 147 V CB 1.853 33.664 31.823 -0.019 0.000 0.994 147 V HN 0.057 nan 8.190 nan 0.000 0.431 148 P HA 0.310 nan 4.420 nan 0.000 0.271 148 P C -0.631 176.578 177.300 -0.152 0.000 1.216 148 P CA 0.140 63.164 63.100 -0.127 0.000 0.771 148 P CB 1.505 33.125 31.700 -0.134 0.000 0.864 149 V N 0.225 120.012 119.914 -0.213 0.000 3.102 149 V HA 0.662 4.776 4.120 -0.011 0.000 0.312 149 V C -0.658 175.258 176.094 -0.298 0.000 1.135 149 V CA -1.032 61.171 62.300 -0.161 0.000 1.022 149 V CB 1.686 33.459 31.823 -0.082 0.000 1.056 149 V HN 0.222 nan 8.190 nan 0.000 0.436 150 F N 0.780 120.721 119.950 -0.015 0.000 2.497 150 F HA 0.668 5.190 4.527 -0.009 0.000 0.331 150 F C 0.571 176.380 175.800 0.014 0.000 1.060 150 F CA -0.578 57.424 58.000 0.002 0.000 0.989 150 F CB 1.726 40.730 39.000 0.007 0.000 1.245 150 F HN 0.553 nan 8.300 nan 0.000 0.486 151 N N -0.043 118.809 118.700 0.254 0.000 2.229 151 N HA 0.744 5.477 4.740 -0.011 0.000 0.298 151 N C -0.516 175.111 175.510 0.195 0.000 1.114 151 N CA -0.494 52.692 53.050 0.226 0.000 0.776 151 N CB 2.283 40.930 38.487 0.268 0.000 1.501 151 N HN 0.856 nan 8.380 nan 0.000 0.474 152 G N 0.055 108.951 108.800 0.160 0.000 2.317 152 G HA2 0.264 4.217 3.960 -0.011 0.000 0.293 152 G HA3 0.264 4.217 3.960 -0.011 0.000 0.293 152 G C -1.610 173.312 174.900 0.037 0.000 1.287 152 G CA -0.791 44.358 45.100 0.082 0.000 0.850 152 G HN 0.383 nan 8.290 nan 0.000 0.515 153 I N 1.162 121.730 120.570 -0.004 0.000 2.396 153 I HA 0.488 4.651 4.170 -0.011 0.000 0.292 153 I C 0.625 176.710 176.117 -0.052 0.000 0.999 153 I CA -0.457 60.821 61.300 -0.038 0.000 1.310 153 I CB 1.769 39.733 38.000 -0.059 0.000 1.404 153 I HN 0.394 nan 8.210 nan 0.000 0.496 154 S N 5.121 120.785 115.700 -0.060 0.000 2.489 154 S HA 0.456 4.919 4.470 -0.011 0.000 0.291 154 S C -0.485 174.047 174.600 -0.114 0.000 1.151 154 S CA -0.664 57.494 58.200 -0.069 0.000 1.082 154 S CB 1.204 64.381 63.200 -0.039 0.000 1.019 154 S HN 0.308 nan 8.310 nan 0.000 0.492 155 V N 5.068 124.904 119.914 -0.131 0.000 2.470 155 V HA 0.255 4.369 4.120 -0.011 0.000 0.276 155 V C 0.261 176.302 176.094 -0.089 0.000 1.040 155 V CA -0.097 62.102 62.300 -0.169 0.000 1.008 155 V CB 1.010 32.749 31.823 -0.140 0.000 0.990 155 V HN 0.918 nan 8.190 nan 0.000 0.477 156 S N 4.045 119.698 115.700 -0.079 0.000 2.434 156 S HA 0.395 4.858 4.470 -0.011 0.000 0.318 156 S C 0.035 174.638 174.600 0.005 0.000 1.062 156 S CA -0.235 57.953 58.200 -0.020 0.000 1.116 156 S CB 0.966 64.162 63.200 -0.006 0.000 0.977 156 S HN 0.812 nan 8.310 nan 0.000 0.480 157 S N 1.858 117.572 115.700 0.024 0.000 2.500 157 S HA 0.350 4.814 4.470 -0.011 0.000 0.301 157 S C 0.019 174.655 174.600 0.060 0.000 1.092 157 S CA -0.726 57.502 58.200 0.047 0.000 1.030 157 S CB 1.079 64.309 63.200 0.050 0.000 1.031 157 S HN 0.485 nan 8.310 nan 0.000 0.483 158 D N 2.741 123.180 120.400 0.065 0.000 2.349 158 D HA 0.110 4.743 4.640 -0.011 0.000 0.224 158 D C 0.208 176.558 176.300 0.084 0.000 1.029 158 D CA 0.612 54.653 54.000 0.068 0.000 0.879 158 D CB 0.064 40.900 40.800 0.059 0.000 0.906 158 D HN 0.528 nan 8.370 nan 0.000 0.528 159 M N 0.117 119.766 119.600 0.082 0.000 2.149 159 M HA 0.206 4.680 4.480 -0.011 0.000 0.342 159 M C -0.280 176.069 176.300 0.082 0.000 1.068 159 M CA -0.530 54.827 55.300 0.094 0.000 0.991 159 M CB 1.175 33.819 32.600 0.074 0.000 1.596 159 M HN -0.120 nan 8.290 nan 0.000 0.439 160 F N 4.527 124.435 119.950 -0.069 0.000 2.383 160 F HA 0.267 4.789 4.527 -0.008 0.000 0.287 160 F C -0.647 174.972 175.800 -0.301 0.000 1.069 160 F CA 0.377 58.238 58.000 -0.231 0.000 1.402 160 F CB 0.561 39.337 39.000 -0.372 0.000 1.116 160 F HN 0.479 nan 8.300 nan 0.000 0.549 161 Y N 2.623 123.043 120.300 0.199 0.000 2.491 161 Y HA 0.383 4.925 4.550 -0.013 0.000 0.334 161 Y C -2.139 173.793 175.900 0.052 0.000 0.969 161 Y CA -2.800 55.367 58.100 0.111 0.000 1.241 161 Y CB 0.032 38.594 38.460 0.170 0.000 1.105 161 Y HN -0.062 nan 8.280 nan 0.000 0.503 162 P HA 0.176 nan 4.420 nan 0.000 0.277 162 P C -0.781 176.573 177.300 0.090 0.000 1.240 162 P CA -0.558 62.596 63.100 0.090 0.000 0.798 162 P CB 1.002 32.730 31.700 0.047 0.000 0.979 163 N N 0.427 119.165 118.700 0.064 0.000 2.643 163 N HA 0.262 4.996 4.740 -0.011 0.000 0.305 163 N C -0.003 175.525 175.510 0.031 0.000 1.283 163 N CA -0.575 52.502 53.050 0.046 0.000 0.946 163 N CB 0.518 39.028 38.487 0.038 0.000 1.149 163 N HN 0.148 nan 8.380 nan 0.000 0.600 164 K N -0.757 119.655 120.400 0.021 0.000 2.397 164 K HA 0.407 4.720 4.320 -0.011 0.000 0.202 164 K C 0.629 177.235 176.600 0.009 0.000 1.022 164 K CA 0.001 56.296 56.287 0.013 0.000 1.141 164 K CB -0.059 32.447 32.500 0.009 0.000 0.857 164 K HN 0.442 nan 8.250 nan 0.000 0.514 165 I N 0.411 120.988 120.570 0.012 0.000 2.594 165 I HA 0.023 4.186 4.170 -0.011 0.000 0.237 165 I C 0.575 176.696 176.117 0.007 0.000 1.071 165 I CA 0.156 61.461 61.300 0.008 0.000 1.427 165 I CB 0.183 38.189 38.000 0.009 0.000 1.218 165 I HN -0.018 nan 8.210 nan 0.000 0.444 166 I N 3.642 124.218 120.570 0.010 0.000 2.342 166 I HA 0.234 4.398 4.170 -0.011 0.000 0.291 166 I C -2.149 173.972 176.117 0.006 0.000 1.010 166 I CA -2.252 59.051 61.300 0.006 0.000 1.308 166 I CB -0.192 37.814 38.000 0.009 0.000 1.400 166 I HN 0.008 nan 8.210 nan 0.000 0.488 167 P HA 0.091 nan 4.420 nan 0.000 0.276 167 P C -0.004 177.296 177.300 -0.001 0.000 1.230 167 P CA -0.250 62.849 63.100 -0.001 0.000 0.776 167 P CB 0.858 32.552 31.700 -0.010 0.000 0.888 168 S N 2.714 118.421 115.700 0.011 0.000 2.558 168 S HA -0.039 4.425 4.470 -0.011 0.000 0.287 168 S C 1.126 175.720 174.600 -0.009 0.000 1.321 168 S CA -0.035 58.175 58.200 0.016 0.000 1.048 168 S CB 0.041 63.263 63.200 0.037 0.000 0.844 168 S HN 0.356 nan 8.310 nan 0.000 0.512 169 R N 3.224 123.706 120.500 -0.032 0.000 2.317 169 R HA 0.215 4.548 4.340 -0.011 0.000 0.208 169 R C 1.637 177.862 176.300 -0.124 0.000 0.914 169 R CA 0.080 56.084 56.100 -0.161 0.000 1.060 169 R CB -0.207 29.904 30.300 -0.315 0.000 1.015 169 R HN 0.649 nan 8.270 nan 0.000 0.498 170 L N 0.578 121.815 121.223 0.023 0.000 2.042 170 L HA -0.204 4.129 4.340 -0.011 0.000 0.210 170 L C 2.465 179.328 176.870 -0.011 0.000 1.076 170 L CA 1.482 56.328 54.840 0.011 0.000 0.749 170 L CB -0.401 41.643 42.059 -0.025 0.000 0.893 170 L HN 0.297 nan 8.230 nan 0.000 0.432 171 E N 0.300 120.629 120.200 0.216 0.000 2.058 171 E HA -0.262 4.082 4.350 -0.011 0.000 0.194 171 E C 1.717 178.381 176.600 0.107 0.000 0.997 171 E CA 1.688 58.292 56.400 0.340 0.000 0.801 171 E CB 0.088 29.944 29.700 0.259 0.000 0.746 171 E HN 0.450 nan 8.360 nan 0.000 0.450 172 D N -0.387 119.990 120.400 -0.039 0.000 2.092 172 D HA -0.188 4.445 4.640 -0.011 0.000 0.193 172 D C 1.811 178.070 176.300 -0.069 0.000 0.994 172 D CA 1.284 55.210 54.000 -0.124 0.000 0.828 172 D CB -0.589 40.023 40.800 -0.314 0.000 0.963 172 D HN 0.402 nan 8.370 nan 0.000 0.450 173 Y N 0.457 120.742 120.300 -0.025 0.000 2.293 173 Y HA -0.137 4.412 4.550 -0.001 0.000 0.291 173 Y C 2.781 178.634 175.900 -0.079 0.000 1.137 173 Y CA 0.727 58.797 58.100 -0.050 0.000 1.202 173 Y CB 0.039 38.461 38.460 -0.063 0.000 0.990 173 Y HN -0.073 nan 8.280 nan 0.000 0.537 174 S N 0.551 116.261 115.700 0.017 0.000 2.368 174 S HA -0.176 4.287 4.470 -0.011 0.000 0.224 174 S C 1.838 176.455 174.600 0.028 0.000 1.029 174 S CA 1.277 59.444 58.200 -0.056 0.000 0.988 174 S CB -0.136 62.938 63.200 -0.210 0.000 0.838 174 S HN 0.381 nan 8.310 nan 0.000 0.462 175 K N 0.894 121.330 120.400 0.059 0.000 2.211 175 K HA 0.087 4.401 4.320 -0.011 0.000 0.203 175 K C 2.035 178.663 176.600 0.046 0.000 1.050 175 K CA 1.006 57.325 56.287 0.054 0.000 0.945 175 K CB -0.277 32.251 32.500 0.047 0.000 0.732 175 K HN 0.440 nan 8.250 nan 0.000 0.451 176 A N 1.424 124.282 122.820 0.062 0.000 2.235 176 A HA -0.062 4.251 4.320 -0.011 0.000 0.208 176 A C 0.054 177.669 177.584 0.050 0.000 1.172 176 A CA 0.326 52.406 52.037 0.072 0.000 0.786 176 A CB -0.184 18.898 19.000 0.136 0.000 0.804 176 A HN 0.406 nan 8.150 nan 0.000 0.479 177 N N -2.563 116.158 118.700 0.035 0.000 2.937 177 N HA -0.141 4.593 4.740 -0.011 0.000 0.248 177 N C 0.153 175.663 175.510 -0.000 0.000 1.069 177 N CA 0.874 53.934 53.050 0.016 0.000 0.822 177 N CB -1.926 36.573 38.487 0.020 0.000 1.122 177 N HN 0.771 nan 8.380 nan 0.000 0.554 178 A N 0.083 122.899 122.820 -0.007 0.000 2.440 178 A HA 0.664 4.977 4.320 -0.011 0.000 0.251 178 A C 1.474 179.018 177.584 -0.066 0.000 1.089 178 A CA 0.609 52.621 52.037 -0.041 0.000 0.779 178 A CB 0.519 19.486 19.000 -0.054 0.000 1.022 178 A HN 0.398 nan 8.150 nan 0.000 0.492 179 A N 2.415 125.197 122.820 -0.063 0.000 1.874 179 A HA 0.372 4.685 4.320 -0.011 0.000 0.214 179 A C 1.060 178.573 177.584 -0.118 0.000 1.189 179 A CA 1.876 53.862 52.037 -0.084 0.000 0.615 179 A CB -0.720 18.250 19.000 -0.049 0.000 0.830 179 A HN 2.052 nan 8.150 nan 0.000 0.443 180 V N -4.471 115.382 119.914 -0.101 0.000 3.181 180 V HA 0.777 4.890 4.120 -0.011 0.000 0.308 180 V C -0.788 175.249 176.094 -0.095 0.000 1.214 180 V CA -0.749 61.491 62.300 -0.101 0.000 1.053 180 V CB 1.428 33.211 31.823 -0.067 0.000 1.069 180 V HN 0.509 nan 8.190 nan 0.000 0.441 181 V N 2.193 122.055 119.914 -0.086 0.000 2.531 181 V HA 0.927 5.040 4.120 -0.011 0.000 0.301 181 V C -0.475 175.603 176.094 -0.026 0.000 1.034 181 V CA 0.399 62.658 62.300 -0.068 0.000 0.865 181 V CB 1.438 33.205 31.823 -0.094 0.000 0.995 181 V HN 1.401 nan 8.190 nan 0.000 0.424 182 E N 5.846 126.044 120.200 -0.003 0.000 2.359 182 E HA 0.579 4.922 4.350 -0.011 0.000 0.223 182 E C -0.352 176.277 176.600 0.049 0.000 0.877 182 E CA -0.644 55.778 56.400 0.037 0.000 0.887 182 E CB 1.141 30.868 29.700 0.045 0.000 1.890 182 E HN 0.411 nan 8.360 nan 0.000 0.419 183 M N -0.695 118.945 119.600 0.067 0.000 2.327 183 M HA 0.357 4.831 4.480 -0.011 0.000 0.365 183 M C -0.270 176.065 176.300 0.058 0.000 0.992 183 M CA 0.257 55.597 55.300 0.066 0.000 0.985 183 M CB 0.732 33.381 32.600 0.082 0.000 1.673 183 M HN 0.467 nan 8.290 nan 0.000 0.586 184 E N -0.382 119.858 120.200 0.066 0.000 2.603 184 E HA 0.131 4.474 4.350 -0.011 0.000 0.218 184 E C 1.234 177.890 176.600 0.094 0.000 0.878 184 E CA -0.055 56.391 56.400 0.077 0.000 1.348 184 E CB 0.476 30.223 29.700 0.078 0.000 1.318 184 E HN 0.117 nan 8.360 nan 0.000 0.673 185 L N 1.389 122.645 121.223 0.056 0.000 2.017 185 L HA -0.005 4.329 4.340 -0.011 0.000 0.208 185 L C 2.126 178.996 176.870 -0.001 0.000 1.073 185 L CA 2.230 57.082 54.840 0.020 0.000 0.745 185 L CB -0.704 41.359 42.059 0.007 0.000 0.894 185 L HN 0.168 nan 8.230 nan 0.000 0.432 186 A N -1.599 121.222 122.820 0.001 0.000 1.917 186 A HA -0.258 4.056 4.320 -0.011 0.000 0.219 186 A C 2.267 179.858 177.584 0.013 0.000 1.182 186 A CA 2.512 54.546 52.037 -0.006 0.000 0.633 186 A CB -1.305 17.688 19.000 -0.011 0.000 0.819 186 A HN 0.526 nan 8.150 nan 0.000 0.448 187 T N 0.101 114.685 114.554 0.049 0.000 2.684 187 T HA -0.182 4.161 4.350 -0.011 0.000 0.267 187 T C 1.838 176.604 174.700 0.111 0.000 1.036 187 T CA 1.610 63.765 62.100 0.092 0.000 1.148 187 T CB -0.451 68.493 68.868 0.126 0.000 0.863 187 T HN 0.358 nan 8.240 nan 0.000 0.436 188 L N 0.786 122.041 121.223 0.052 0.000 2.012 188 L HA -0.020 4.313 4.340 -0.011 0.000 0.210 188 L C 2.349 179.105 176.870 -0.190 0.000 1.073 188 L CA 1.814 56.467 54.840 -0.313 0.000 0.748 188 L CB -0.682 41.007 42.059 -0.616 0.000 0.891 188 L HN 0.264 nan 8.230 nan 0.000 0.431 189 M N -1.884 117.654 119.600 -0.102 0.000 2.086 189 M HA -0.210 4.263 4.480 -0.011 0.000 0.261 189 M C 2.084 178.382 176.300 -0.005 0.000 1.067 189 M CA 1.766 57.031 55.300 -0.058 0.000 1.116 189 M CB -0.413 32.163 32.600 -0.039 0.000 1.348 189 M HN 0.178 nan 8.290 nan 0.000 0.407 190 V N 0.475 120.399 119.914 0.018 0.000 2.307 190 V HA -0.247 3.866 4.120 -0.011 0.000 0.245 190 V C 2.193 178.297 176.094 0.015 0.000 1.045 190 V CA 1.690 64.023 62.300 0.055 0.000 1.024 190 V CB -0.508 31.332 31.823 0.028 0.000 0.651 190 V HN 0.422 nan 8.190 nan 0.000 0.449 191 I N 0.663 121.236 120.570 0.005 0.000 2.163 191 I HA -0.205 3.959 4.170 -0.011 0.000 0.243 191 I C 2.614 178.724 176.117 -0.011 0.000 1.085 191 I CA 1.774 63.077 61.300 0.006 0.000 1.347 191 I CB -0.967 37.075 38.000 0.069 0.000 1.044 191 I HN 0.422 nan 8.210 nan 0.000 0.408 192 G N 0.240 109.016 108.800 -0.040 0.000 2.491 192 G HA2 -0.280 3.673 3.960 -0.011 0.000 0.218 192 G HA3 -0.280 3.673 3.960 -0.011 0.000 0.218 192 G C 1.625 176.525 174.900 0.001 0.000 1.180 192 G CA 1.612 46.686 45.100 -0.043 0.000 0.774 192 G HN 0.295 nan 8.290 nan 0.000 0.562 193 T N 1.465 116.040 114.554 0.036 0.000 2.720 193 T HA -0.057 4.286 4.350 -0.011 0.000 0.268 193 T C 2.387 177.126 174.700 0.064 0.000 1.037 193 T CA 1.020 63.174 62.100 0.091 0.000 1.144 193 T CB -0.231 68.768 68.868 0.218 0.000 0.864 193 T HN 0.146 nan 8.240 nan 0.000 0.444 194 L N 0.116 121.345 121.223 0.009 0.000 2.191 194 L HA -0.005 4.329 4.340 -0.011 0.000 0.212 194 L C 2.118 178.973 176.870 -0.025 0.000 1.103 194 L CA 1.262 56.072 54.840 -0.050 0.000 0.769 194 L CB -0.318 41.678 42.059 -0.105 0.000 0.908 194 L HN 0.156 nan 8.230 nan 0.000 0.438 195 R N -0.192 120.303 120.500 -0.009 0.000 2.613 195 R HA 0.146 4.479 4.340 -0.011 0.000 0.361 195 R C -0.140 176.163 176.300 0.005 0.000 1.072 195 R CA -0.210 55.888 56.100 -0.004 0.000 1.089 195 R CB 0.463 30.761 30.300 -0.004 0.000 1.343 195 R HN 0.069 nan 8.270 nan 0.000 0.571 196 K N 0.327 120.736 120.400 0.015 0.000 3.077 196 K HA -0.150 4.163 4.320 -0.011 0.000 0.264 196 K C -0.615 175.996 176.600 0.019 0.000 1.008 196 K CA 0.458 56.759 56.287 0.024 0.000 0.740 196 K CB -1.269 31.247 32.500 0.027 0.000 1.273 196 K HN 0.011 nan 8.250 nan 0.000 0.477 197 V N 0.763 120.680 119.914 0.004 0.000 2.547 197 V HA 0.233 4.347 4.120 -0.011 0.000 0.299 197 V C 0.341 176.426 176.094 -0.016 0.000 1.040 197 V CA -0.730 61.562 62.300 -0.013 0.000 0.913 197 V CB 1.854 33.654 31.823 -0.038 0.000 0.992 197 V HN 0.112 nan 8.190 nan 0.000 0.449 198 K N 2.813 123.206 120.400 -0.013 0.000 2.227 198 K HA 0.586 4.900 4.320 -0.011 0.000 0.280 198 K C 0.058 176.631 176.600 -0.045 0.000 1.041 198 K CA -0.264 56.019 56.287 -0.006 0.000 0.905 198 K CB 1.340 33.858 32.500 0.029 0.000 1.068 198 K HN 0.934 nan 8.250 nan 0.000 0.470 199 T N -1.117 113.406 114.554 -0.051 0.000 2.916 199 T HA 0.851 5.194 4.350 -0.011 0.000 0.292 199 T C 0.021 174.685 174.700 -0.059 0.000 1.064 199 T CA -0.907 61.139 62.100 -0.090 0.000 1.011 199 T CB 2.103 70.888 68.868 -0.137 0.000 1.152 199 T HN 0.619 nan 8.240 nan 0.000 0.510 200 G N -1.388 107.370 108.800 -0.070 0.000 2.608 200 G HA2 0.685 4.638 3.960 -0.011 0.000 0.291 200 G HA3 0.685 4.638 3.960 -0.011 0.000 0.291 200 G C -0.927 173.953 174.900 -0.034 0.000 1.425 200 G CA -0.466 44.617 45.100 -0.028 0.000 0.787 200 G HN 1.192 nan 8.290 nan 0.000 0.484 201 G N -0.757 108.044 108.800 0.001 0.000 2.740 201 G HA2 0.618 4.572 3.960 -0.011 0.000 0.296 201 G HA3 0.618 4.572 3.960 -0.011 0.000 0.296 201 G C -1.620 173.286 174.900 0.010 0.000 1.439 201 G CA -0.473 44.628 45.100 0.003 0.000 1.066 201 G HN 0.919 nan 8.290 nan 0.000 0.527 202 I N 2.150 122.719 120.570 -0.002 0.000 2.466 202 I HA 0.691 4.855 4.170 -0.011 0.000 0.289 202 I C -1.284 174.835 176.117 0.004 0.000 1.026 202 I CA -1.142 60.155 61.300 -0.006 0.000 1.078 202 I CB 1.582 39.563 38.000 -0.032 0.000 1.249 202 I HN 0.341 nan 8.210 nan 0.000 0.429 203 L N 7.801 129.031 121.223 0.012 0.000 2.401 203 L HA 0.592 4.925 4.340 -0.011 0.000 0.266 203 L C -0.800 176.077 176.870 0.012 0.000 0.991 203 L CA -0.731 54.117 54.840 0.014 0.000 0.818 203 L CB 2.365 44.435 42.059 0.018 0.000 1.321 203 L HN 0.543 nan 8.230 nan 0.000 0.413 204 I N 1.923 122.496 120.570 0.005 0.000 2.377 204 I HA 0.397 4.560 4.170 -0.011 0.000 0.293 204 I C -0.412 175.705 176.117 -0.000 0.000 0.987 204 I CA -0.732 60.568 61.300 0.000 0.000 1.185 204 I CB 1.685 39.676 38.000 -0.015 0.000 1.341 204 I HN 0.271 nan 8.210 nan 0.000 0.455 205 V N 7.610 127.522 119.914 -0.004 0.000 2.521 205 V HA 0.099 4.212 4.120 -0.011 0.000 0.286 205 V C 0.508 176.600 176.094 -0.004 0.000 1.034 205 V CA 0.156 62.449 62.300 -0.012 0.000 1.045 205 V CB 0.787 32.592 31.823 -0.030 0.000 0.974 205 V HN 0.906 nan 8.190 nan 0.000 0.480 206 D N 2.418 122.822 120.400 0.006 0.000 2.520 206 D HA 0.299 4.932 4.640 -0.011 0.000 0.223 206 D C 0.322 176.637 176.300 0.025 0.000 1.186 206 D CA 0.475 54.485 54.000 0.015 0.000 0.821 206 D CB 1.074 41.888 40.800 0.023 0.000 1.072 206 D HN 0.657 nan 8.370 nan 0.000 0.518 207 G N -1.077 107.733 108.800 0.017 0.000 2.601 207 G HA2 0.436 4.390 3.960 -0.011 0.000 0.291 207 G HA3 0.436 4.390 3.960 -0.011 0.000 0.291 207 G C -1.606 173.298 174.900 0.006 0.000 1.456 207 G CA -0.626 44.487 45.100 0.021 0.000 0.804 207 G HN 0.085 nan 8.290 nan 0.000 0.499 208 C N 2.372 121.680 119.300 0.013 0.000 3.188 208 C HA 0.407 4.860 4.460 -0.011 0.000 0.230 208 C C -0.888 174.127 174.990 0.041 0.000 1.239 208 C CA -0.985 58.049 59.018 0.027 0.000 1.494 208 C CB 0.760 28.520 27.740 0.033 0.000 1.798 208 C HN 0.667 nan 8.230 nan 0.000 0.458 209 P HA -0.012 nan 4.420 nan 0.000 0.242 209 P C 0.217 177.593 177.300 0.126 0.000 1.197 209 P CA 0.676 63.775 63.100 -0.003 0.000 0.765 209 P CB 0.385 32.021 31.700 -0.106 0.000 0.936 222 V N 4.190 124.092 119.914 -0.021 0.000 2.452 222 V HA 0.004 4.117 4.120 -0.011 0.000 0.286 222 V C -1.077 174.986 176.094 -0.052 0.000 0.995 222 V CA -0.225 62.059 62.300 -0.027 0.000 1.116 222 V CB 0.582 32.371 31.823 -0.056 0.000 0.954 222 V HN 0.724 nan 8.190 nan 0.000 0.473 223 P HA -0.189 nan 4.420 nan 0.000 0.215 223 P C 1.549 178.871 177.300 0.037 0.000 1.153 223 P CA 1.638 64.758 63.100 0.034 0.000 0.853 223 P CB -0.043 31.698 31.700 0.068 0.000 0.788 224 H N -1.243 117.834 119.070 0.010 0.000 2.436 224 H HA 0.062 4.612 4.556 -0.011 0.000 0.294 224 H C 1.595 176.929 175.328 0.011 0.000 1.048 224 H CA 0.861 56.915 56.048 0.010 0.000 1.353 224 H CB -0.670 29.099 29.762 0.011 0.000 1.414 224 H HN 0.102 nan 8.280 nan 0.000 0.536 225 Q N 0.706 120.133 119.800 -0.622 0.000 2.119 225 Q HA -0.054 4.279 4.340 -0.011 0.000 0.201 225 Q C 2.606 178.511 176.000 -0.160 0.000 0.972 225 Q CA 0.864 56.427 55.803 -0.401 0.000 0.847 225 Q CB -0.228 28.280 28.738 -0.384 0.000 0.903 225 Q HN 0.415 nan 8.270 nan 0.000 0.433 226 L N 1.273 122.426 121.223 -0.116 0.000 2.083 226 L HA -0.152 4.181 4.340 -0.011 0.000 0.209 226 L C 2.150 178.994 176.870 -0.042 0.000 1.083 226 L CA 1.873 56.676 54.840 -0.061 0.000 0.752 226 L CB -0.417 41.616 42.059 -0.043 0.000 0.899 226 L HN 0.186 nan 8.230 nan 0.000 0.433 227 E N -0.751 119.432 120.200 -0.028 0.000 2.072 227 E HA -0.229 4.114 4.350 -0.011 0.000 0.191 227 E C 1.828 178.427 176.600 -0.003 0.000 0.985 227 E CA 1.058 57.457 56.400 -0.003 0.000 0.801 227 E CB 0.000 29.718 29.700 0.030 0.000 0.750 227 E HN 0.577 nan 8.360 nan 0.000 0.452 228 N N 0.662 119.358 118.700 -0.006 0.000 2.069 228 N HA -0.197 4.536 4.740 -0.011 0.000 0.191 228 N C 1.827 177.325 175.510 -0.019 0.000 1.031 228 N CA 1.208 54.256 53.050 -0.003 0.000 0.852 228 N CB -0.382 38.100 38.487 -0.008 0.000 1.018 228 N HN 0.272 nan 8.380 nan 0.000 0.423 229 M N 0.409 119.989 119.600 -0.033 0.000 2.108 229 M HA -0.110 4.363 4.480 -0.011 0.000 0.261 229 M C 1.839 178.114 176.300 -0.042 0.000 1.066 229 M CA 1.320 56.598 55.300 -0.036 0.000 1.107 229 M CB -0.138 32.441 32.600 -0.036 0.000 1.356 229 M HN 0.060 nan 8.290 nan 0.000 0.406 230 I N -0.015 120.529 120.570 -0.043 0.000 2.315 230 I HA -0.322 3.841 4.170 -0.011 0.000 0.248 230 I C 2.321 178.394 176.117 -0.074 0.000 1.117 230 I CA 1.190 62.454 61.300 -0.059 0.000 1.404 230 I CB -0.313 37.653 38.000 -0.057 0.000 1.071 230 I HN 0.285 nan 8.210 nan 0.000 0.419 231 K N 0.800 121.175 120.400 -0.042 0.000 2.032 231 K HA -0.184 4.130 4.320 -0.011 0.000 0.209 231 K C 2.065 178.657 176.600 -0.013 0.000 1.048 231 K CA 1.597 57.876 56.287 -0.013 0.000 0.927 231 K CB -0.178 32.343 32.500 0.034 0.000 0.712 231 K HN 0.267 nan 8.250 nan 0.000 0.441 232 I N 0.655 121.209 120.570 -0.025 0.000 2.179 232 I HA -0.302 3.861 4.170 -0.011 0.000 0.242 232 I C 2.478 178.556 176.117 -0.065 0.000 1.088 232 I CA 1.250 62.527 61.300 -0.038 0.000 1.357 232 I CB -0.415 37.556 38.000 -0.048 0.000 1.051 232 I HN 0.181 nan 8.210 nan 0.000 0.409 233 A N 0.911 123.683 122.820 -0.081 0.000 1.883 233 A HA -0.172 4.141 4.320 -0.011 0.000 0.217 233 A C 2.315 179.803 177.584 -0.160 0.000 1.186 233 A CA 1.556 53.526 52.037 -0.111 0.000 0.624 233 A CB -0.868 18.076 19.000 -0.093 0.000 0.822 233 A HN 0.387 nan 8.150 nan 0.000 0.444 234 L N -0.950 120.176 121.223 -0.161 0.000 2.072 234 L HA -0.070 4.263 4.340 -0.011 0.000 0.205 234 L C 2.883 179.723 176.870 -0.050 0.000 1.079 234 L CA 0.961 55.669 54.840 -0.220 0.000 0.752 234 L CB -0.880 40.859 42.059 -0.534 0.000 0.906 234 L HN 0.495 nan 8.230 nan 0.000 0.436 235 G N -0.154 108.693 108.800 0.078 0.000 2.459 235 G HA2 -0.310 3.644 3.960 -0.011 0.000 0.217 235 G HA3 -0.310 3.644 3.960 -0.011 0.000 0.217 235 G C 1.760 176.677 174.900 0.028 0.000 1.183 235 G CA 0.932 46.134 45.100 0.170 0.000 0.776 235 G HN 0.468 nan 8.290 nan 0.000 0.552 236 A N -0.194 122.589 122.820 -0.061 0.000 1.902 236 A HA -0.089 4.225 4.320 -0.011 0.000 0.217 236 A C 2.602 180.080 177.584 -0.176 0.000 1.181 236 A CA 1.861 53.834 52.037 -0.107 0.000 0.623 236 A CB -1.006 17.921 19.000 -0.122 0.000 0.818 236 A HN 0.439 nan 8.150 nan 0.000 0.443 237 C N -1.159 117.941 119.300 -0.333 0.000 2.429 237 C HA 0.062 4.515 4.460 -0.011 0.000 0.277 237 C C 3.331 178.052 174.990 -0.449 0.000 1.262 237 C CA 0.803 59.450 59.018 -0.619 0.000 1.733 237 C CB -1.316 25.571 27.740 -1.422 0.000 2.010 237 C HN 0.708 nan 8.230 nan 0.000 0.483 238 A N 0.269 122.974 122.820 -0.191 0.000 1.873 238 A HA -0.211 4.103 4.320 -0.011 0.000 0.215 238 A C 2.127 179.757 177.584 0.077 0.000 1.186 238 A CA 2.031 54.153 52.037 0.142 0.000 0.616 238 A CB -0.544 18.661 19.000 0.342 0.000 0.823 238 A HN 0.624 nan 8.150 nan 0.000 0.442 239 K N -0.413 120.005 120.400 0.030 0.000 2.032 239 K HA -0.075 4.238 4.320 -0.011 0.000 0.209 239 K C 1.763 178.380 176.600 0.027 0.000 1.048 239 K CA 1.593 57.893 56.287 0.021 0.000 0.927 239 K CB -0.351 32.147 32.500 -0.003 0.000 0.712 239 K HN 0.471 nan 8.250 nan 0.000 0.441 240 L N -0.294 120.935 121.223 0.010 0.000 2.217 240 L HA -0.060 4.273 4.340 -0.011 0.000 0.211 240 L C 2.346 179.325 176.870 0.182 0.000 1.107 240 L CA 0.879 55.763 54.840 0.072 0.000 0.783 240 L CB -0.352 41.726 42.059 0.031 0.000 0.919 240 L HN 0.233 nan 8.230 nan 0.000 0.442 241 A N -0.374 122.520 122.820 0.123 0.000 1.969 241 A HA -0.163 4.150 4.320 -0.011 0.000 0.218 241 A C 2.347 180.063 177.584 0.219 0.000 1.169 241 A CA 1.997 54.150 52.037 0.194 0.000 0.635 241 A CB -0.779 18.345 19.000 0.206 0.000 0.810 241 A HN 0.366 nan 8.150 nan 0.000 0.445 242 T N 0.539 115.181 114.554 0.147 0.000 2.665 242 T HA -0.205 4.139 4.350 -0.011 0.000 0.268 242 T C 1.801 176.541 174.700 0.067 0.000 1.035 242 T CA 1.929 64.088 62.100 0.097 0.000 1.151 242 T CB -0.296 68.607 68.868 0.058 0.000 0.862 242 T HN 0.595 nan 8.240 nan 0.000 0.438 243 K N -0.028 120.391 120.400 0.032 0.000 2.360 243 K HA -0.101 4.212 4.320 -0.011 0.000 0.201 243 K C 1.397 177.840 176.600 -0.262 0.000 1.046 243 K CA 1.264 57.463 56.287 -0.148 0.000 0.940 243 K CB -0.149 32.186 32.500 -0.275 0.000 0.748 243 K HN 0.523 nan 8.250 nan 0.000 0.465 244 Y N -0.647 119.667 120.300 0.023 0.000 2.442 244 Y HA 0.290 4.834 4.550 -0.011 0.000 0.250 244 Y C 1.004 176.922 175.900 0.029 0.000 1.113 244 Y CA -0.521 57.594 58.100 0.025 0.000 1.273 244 Y CB 0.336 38.812 38.460 0.026 0.000 1.138 244 Y HN -0.062 nan 8.280 nan 0.000 0.522 245 A N 0.000 122.914 122.820 0.156 0.000 2.254 245 A HA 0.000 4.313 4.320 -0.011 0.000 0.244 245 A CA 0.000 52.103 52.037 0.110 0.000 0.836 245 A CB 0.000 19.060 19.000 0.100 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486