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 1qxs_1_C DATA FIRST_RESID 1 DATA SEQUENCE MPIKVGINGF GRIGRMVFQA LCEDGLLGTE IDVVAVVDMN TDAEYFAYQM DATA SEQUENCE RYDTVHGKFK YEVTTTKSSP SVAKDDTLVV NGHRILCVKA QRNPADLPWG DATA SEQUENCE KLGVEYVIES TGLFTAKAAA EGHLRGGARK VVISAPASGG AKTLVMGVNH DATA SEQUENCE HEYNPSEHHV VSNASCTTNC LAPIVHVLVK EGFGVQTGLM TTIHSYTATQ DATA SEQUENCE KTVDGVSVKD WRGGRAAAVN IIPSTTGAAK AVGMVIPSTQ GKLTGMSFRV DATA SEQUENCE PTPDVSVVDL TFTAARDTSI QEIDAALKRA SKTYMKGILG YTDEELVSAD DATA SEQUENCE FINDNRSSIY DSKATLQNNL PKERRFFKIV SWYDNEWGYS HRVVDLVRHM DATA SEQUENCE ASKDRSARL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 P HA 0.459 nan 4.420 nan 0.000 0.261 2 P C 0.068 177.399 177.300 0.052 0.000 1.203 2 P CA 0.082 63.207 63.100 0.041 0.000 0.767 2 P CB 0.086 31.822 31.700 0.060 0.000 0.785 3 I N 2.647 123.244 120.570 0.045 0.000 2.813 3 I HA -0.015 4.153 4.170 -0.002 0.000 0.287 3 I C 1.090 177.271 176.117 0.105 0.000 1.196 3 I CA 0.216 61.567 61.300 0.085 0.000 1.421 3 I CB 0.343 38.358 38.000 0.026 0.000 1.365 3 I HN 0.136 nan 8.210 nan 0.000 0.591 4 K N 4.836 125.332 120.400 0.160 0.000 2.253 4 K HA 0.508 4.827 4.320 -0.002 0.000 0.277 4 K C -1.119 175.563 176.600 0.138 0.000 1.053 4 K CA -0.287 56.069 56.287 0.117 0.000 0.892 4 K CB 1.060 33.595 32.500 0.057 0.000 1.102 4 K HN 0.324 nan 8.250 nan 0.000 0.469 5 V N 1.647 121.610 119.914 0.081 0.000 2.769 5 V HA 0.761 4.880 4.120 -0.002 0.000 0.312 5 V C 0.108 176.208 176.094 0.010 0.000 1.061 5 V CA -1.073 61.247 62.300 0.032 0.000 0.931 5 V CB 2.238 34.063 31.823 0.004 0.000 1.010 5 V HN 0.772 nan 8.190 nan 0.000 0.433 6 G N 3.480 112.210 108.800 -0.117 0.000 2.883 6 G HA2 0.621 4.580 3.960 -0.002 0.000 0.285 6 G HA3 0.621 4.580 3.960 -0.002 0.000 0.285 6 G C -0.819 174.105 174.900 0.041 0.000 1.526 6 G CA -0.417 44.651 45.100 -0.053 0.000 1.062 6 G HN 0.607 nan 8.290 nan 0.000 0.550 7 I N 2.050 122.755 120.570 0.226 0.000 2.379 7 I HA 0.114 4.283 4.170 -0.002 0.000 0.290 7 I C 0.400 176.749 176.117 0.387 0.000 1.063 7 I CA -0.162 61.295 61.300 0.261 0.000 1.351 7 I CB 1.008 39.207 38.000 0.331 0.000 1.410 7 I HN 0.419 nan 8.210 nan 0.000 0.505 8 N N 5.450 124.373 118.700 0.371 0.000 2.501 8 N HA 0.457 5.196 4.740 -0.002 0.000 0.245 8 N C 0.020 175.746 175.510 0.360 0.000 0.974 8 N CA -0.222 53.100 53.050 0.453 0.000 0.941 8 N CB 0.876 39.753 38.487 0.651 0.000 1.122 8 N HN 0.927 nan 8.380 nan 0.000 0.507 9 G N 3.266 112.269 108.800 0.339 0.000 2.798 9 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.167 9 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.167 9 G C -0.524 174.524 174.900 0.247 0.000 1.082 9 G CA -0.820 44.438 45.100 0.264 0.000 0.905 9 G HN 0.580 nan 8.290 nan 0.000 0.514 10 F N 2.323 122.348 119.950 0.126 0.000 2.670 10 F HA 0.462 4.987 4.527 -0.002 0.000 0.345 10 F C 1.125 176.893 175.800 -0.054 0.000 1.303 10 F CA 1.038 59.079 58.000 0.068 0.000 1.172 10 F CB -0.238 38.868 39.000 0.177 0.000 1.602 10 F HN 0.423 nan 8.300 nan 0.000 0.679 11 G N 2.648 111.333 108.800 -0.192 0.000 3.211 11 G HA2 0.201 4.160 3.960 -0.002 0.000 0.167 11 G HA3 0.201 4.160 3.960 -0.002 0.000 0.167 11 G C 0.643 175.398 174.900 -0.242 0.000 1.212 11 G CA -0.580 44.397 45.100 -0.206 0.000 0.928 11 G HN 0.262 nan 8.290 nan 0.000 0.607 12 R N -0.733 119.694 120.500 -0.122 0.000 2.115 12 R HA -0.061 4.278 4.340 -0.002 0.000 0.239 12 R C 2.365 178.633 176.300 -0.053 0.000 1.133 12 R CA 1.621 57.681 56.100 -0.067 0.000 0.935 12 R CB -0.645 29.654 30.300 -0.002 0.000 0.853 12 R HN 0.384 nan 8.270 nan 0.000 0.433 13 I N -0.604 119.949 120.570 -0.028 0.000 2.584 13 I HA 0.022 4.191 4.170 -0.002 0.000 0.255 13 I C 2.102 178.200 176.117 -0.032 0.000 1.145 13 I CA 1.351 62.658 61.300 0.012 0.000 1.462 13 I CB -1.444 36.594 38.000 0.064 0.000 1.102 13 I HN 0.381 nan 8.210 nan 0.000 0.433 14 G N 1.034 109.782 108.800 -0.087 0.000 2.421 14 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.216 14 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.216 14 G C 1.862 176.586 174.900 -0.294 0.000 1.171 14 G CA 0.269 45.314 45.100 -0.093 0.000 0.775 14 G HN 0.285 nan 8.290 nan 0.000 0.543 15 R N -0.758 119.343 120.500 -0.666 0.000 2.092 15 R HA 0.047 4.386 4.340 -0.002 0.000 0.231 15 R C 2.660 178.842 176.300 -0.197 0.000 1.119 15 R CA 1.083 56.753 56.100 -0.718 0.000 0.970 15 R CB -0.312 29.555 30.300 -0.722 0.000 0.864 15 R HN 0.266 nan 8.270 nan 0.000 0.440 16 M N 0.275 119.799 119.600 -0.127 0.000 2.159 16 M HA -0.108 4.371 4.480 -0.002 0.000 0.263 16 M C 2.323 178.526 176.300 -0.161 0.000 1.063 16 M CA 1.280 56.533 55.300 -0.078 0.000 1.110 16 M CB -0.609 31.992 32.600 0.003 0.000 1.374 16 M HN -0.036 nan 8.290 nan 0.000 0.411 17 V N -0.373 119.482 119.914 -0.097 0.000 2.490 17 V HA -0.262 3.857 4.120 -0.002 0.000 0.250 17 V C 2.186 178.209 176.094 -0.118 0.000 1.061 17 V CA 1.504 63.727 62.300 -0.128 0.000 1.064 17 V CB -0.907 30.888 31.823 -0.045 0.000 0.670 17 V HN 0.291 nan 8.190 nan 0.000 0.461 18 F N 1.025 120.912 119.950 -0.104 0.000 2.128 18 F HA -0.152 4.374 4.527 -0.002 0.000 0.295 18 F C 2.478 178.223 175.800 -0.092 0.000 1.100 18 F CA 1.653 59.627 58.000 -0.043 0.000 1.260 18 F CB -0.140 38.945 39.000 0.140 0.000 1.009 18 F HN 0.131 nan 8.300 nan 0.000 0.476 19 Q N -0.002 119.817 119.800 0.031 0.000 2.488 19 Q HA -0.037 4.302 4.340 -0.002 0.000 0.211 19 Q C 2.175 178.053 176.000 -0.203 0.000 0.967 19 Q CA 0.652 56.504 55.803 0.082 0.000 0.926 19 Q CB -0.234 28.646 28.738 0.238 0.000 0.992 19 Q HN 0.542 nan 8.270 nan 0.000 0.506 20 A N 0.977 123.532 122.820 -0.441 0.000 1.874 20 A HA -0.080 4.239 4.320 -0.002 0.000 0.214 20 A C 2.029 179.240 177.584 -0.621 0.000 1.189 20 A CA 0.649 52.223 52.037 -0.771 0.000 0.615 20 A CB -0.450 18.044 19.000 -0.844 0.000 0.830 20 A HN 0.246 nan 8.150 nan 0.000 0.443 21 L N -0.307 120.599 121.223 -0.528 0.000 1.970 21 L HA -0.295 4.043 4.340 -0.002 0.000 0.212 21 L C 2.818 179.412 176.870 -0.459 0.000 1.071 21 L CA 1.733 56.283 54.840 -0.484 0.000 0.751 21 L CB -1.183 40.550 42.059 -0.542 0.000 0.889 21 L HN 0.483 nan 8.230 nan 0.000 0.432 22 C N -0.266 118.694 119.300 -0.566 0.000 2.385 22 C HA -0.234 4.225 4.460 -0.002 0.000 0.275 22 C C 2.749 177.458 174.990 -0.467 0.000 1.207 22 C CA 1.120 59.764 59.018 -0.624 0.000 1.760 22 C CB -1.033 26.249 27.740 -0.764 0.000 2.051 22 C HN 0.565 nan 8.230 nan 0.000 0.467 23 E N 0.646 120.700 120.200 -0.243 0.000 2.130 23 E HA -0.235 4.114 4.350 -0.002 0.000 0.196 23 E C 0.869 177.455 176.600 -0.024 0.000 0.998 23 E CA 1.471 57.875 56.400 0.006 0.000 0.806 23 E CB -0.173 29.592 29.700 0.109 0.000 0.738 23 E HN 0.655 nan 8.360 nan 0.000 0.459 24 D N -1.067 119.254 120.400 -0.131 0.000 2.325 24 D HA 0.068 4.707 4.640 -0.002 0.000 0.225 24 D C 0.810 177.045 176.300 -0.109 0.000 1.096 24 D CA 0.751 54.690 54.000 -0.103 0.000 0.844 24 D CB 0.475 41.186 40.800 -0.149 0.000 0.925 24 D HN 0.337 nan 8.370 nan 0.000 0.513 25 G N 1.675 110.393 108.800 -0.137 0.000 2.305 25 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.287 25 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.287 25 G C 0.864 175.687 174.900 -0.128 0.000 1.036 25 G CA 0.247 45.276 45.100 -0.119 0.000 0.887 25 G HN 0.429 nan 8.290 nan 0.000 0.505 26 L N -1.359 119.755 121.223 -0.183 0.000 2.554 26 L HA 0.348 4.687 4.340 -0.002 0.000 0.225 26 L C 1.439 178.205 176.870 -0.173 0.000 1.104 26 L CA -0.477 54.264 54.840 -0.166 0.000 0.866 26 L CB 0.030 41.971 42.059 -0.197 0.000 1.047 26 L HN 0.299 nan 8.230 nan 0.000 0.468 27 L N 1.463 122.550 121.223 -0.227 0.000 2.477 27 L HA 0.342 4.681 4.340 -0.002 0.000 0.272 27 L C 1.141 177.978 176.870 -0.055 0.000 1.157 27 L CA 1.270 55.971 54.840 -0.232 0.000 0.889 27 L CB 0.328 42.192 42.059 -0.325 0.000 1.158 27 L HN 0.307 nan 8.230 nan 0.000 0.473 28 G N 2.547 111.382 108.800 0.058 0.000 2.640 28 G HA2 -0.402 3.556 3.960 -0.002 0.000 0.226 28 G HA3 -0.402 3.556 3.960 -0.002 0.000 0.226 28 G C 0.900 175.860 174.900 0.100 0.000 1.222 28 G CA 0.566 45.827 45.100 0.268 0.000 0.729 28 G HN 0.684 nan 8.290 nan 0.000 0.516 29 T N 0.913 115.485 114.554 0.030 0.000 2.793 29 T HA 0.127 4.476 4.350 -0.002 0.000 0.228 29 T C 1.833 176.530 174.700 -0.005 0.000 1.086 29 T CA 1.342 63.446 62.100 0.006 0.000 1.743 29 T CB -0.330 68.528 68.868 -0.016 0.000 1.187 29 T HN 0.276 nan 8.240 nan 0.000 0.404 30 E N 0.566 120.746 120.200 -0.033 0.000 2.051 30 E HA -0.000 4.349 4.350 -0.002 0.000 0.192 30 E C 0.762 177.335 176.600 -0.044 0.000 0.991 30 E CA 0.886 57.260 56.400 -0.043 0.000 0.799 30 E CB -0.102 29.557 29.700 -0.069 0.000 0.748 30 E HN 0.482 nan 8.360 nan 0.000 0.449 31 I N 0.374 120.904 120.570 -0.066 0.000 2.693 31 I HA 0.234 4.403 4.170 -0.002 0.000 0.303 31 I C -0.155 175.945 176.117 -0.028 0.000 1.025 31 I CA -0.597 60.664 61.300 -0.065 0.000 1.086 31 I CB 1.896 39.817 38.000 -0.131 0.000 1.268 31 I HN -0.211 nan 8.210 nan 0.000 0.440 32 D N 4.172 124.587 120.400 0.026 0.000 2.476 32 D HA 0.242 4.880 4.640 -0.002 0.000 0.251 32 D C -1.076 175.281 176.300 0.096 0.000 1.291 32 D CA -0.274 53.810 54.000 0.140 0.000 0.939 32 D CB 2.462 43.405 40.800 0.238 0.000 1.221 32 D HN 0.087 nan 8.370 nan 0.000 0.567 33 V N 4.494 124.383 119.914 -0.041 0.000 2.370 33 V HA 0.018 4.137 4.120 -0.002 0.000 0.257 33 V C 1.770 177.972 176.094 0.181 0.000 1.064 33 V CA -0.256 62.079 62.300 0.059 0.000 0.975 33 V CB 0.846 32.730 31.823 0.102 0.000 1.067 33 V HN 0.432 nan 8.190 nan 0.000 0.485 34 V N 3.811 123.834 119.914 0.181 0.000 2.307 34 V HA 0.115 4.234 4.120 -0.002 0.000 0.245 34 V C 1.032 177.208 176.094 0.135 0.000 1.045 34 V CA 1.809 64.217 62.300 0.179 0.000 1.024 34 V CB -0.285 31.640 31.823 0.169 0.000 0.651 34 V HN 0.986 nan 8.190 nan 0.000 0.449 35 A N -0.952 121.952 122.820 0.140 0.000 2.565 35 A HA 0.603 4.922 4.320 -0.002 0.000 0.298 35 A C -0.727 176.908 177.584 0.085 0.000 1.062 35 A CA 0.040 52.112 52.037 0.059 0.000 0.723 35 A CB 1.154 20.178 19.000 0.040 0.000 1.282 35 A HN 0.440 nan 8.150 nan 0.000 0.400 36 V N -0.158 119.705 119.914 -0.085 0.000 3.653 36 V HA 0.978 5.097 4.120 -0.002 0.000 0.281 36 V C 0.364 176.458 176.094 -0.001 0.000 1.132 36 V CA -0.094 62.167 62.300 -0.065 0.000 0.915 36 V CB 1.146 32.661 31.823 -0.513 0.000 1.241 36 V HN 2.440 nan 8.190 nan 0.000 0.441 37 V N -0.391 119.604 119.914 0.134 0.000 2.946 37 V HA 0.542 4.661 4.120 -0.002 0.000 0.258 37 V C -1.693 174.618 176.094 0.362 0.000 1.726 37 V CA 0.215 62.630 62.300 0.192 0.000 0.940 37 V CB 1.388 33.280 31.823 0.116 0.000 1.309 37 V HN 1.399 nan 8.190 nan 0.000 0.458 38 D N 3.883 124.517 120.400 0.389 0.000 3.455 38 D HA 0.370 5.008 4.640 -0.002 0.000 0.320 38 D C 0.644 177.094 176.300 0.250 0.000 1.401 38 D CA -0.360 53.835 54.000 0.326 0.000 0.982 38 D CB 1.674 42.645 40.800 0.284 0.000 1.397 38 D HN 0.431 nan 8.370 nan 0.000 0.607 39 M N 0.483 120.200 119.600 0.194 0.000 2.059 39 M HA -0.055 4.424 4.480 -0.002 0.000 0.259 39 M C 0.998 177.409 176.300 0.184 0.000 1.072 39 M CA 1.721 57.117 55.300 0.159 0.000 1.117 39 M CB -1.799 30.876 32.600 0.126 0.000 1.320 39 M HN 0.364 nan 8.290 nan 0.000 0.408 40 N N -0.443 118.412 118.700 0.259 0.000 2.538 40 N HA 0.270 5.009 4.740 -0.002 0.000 0.292 40 N C 0.231 175.933 175.510 0.320 0.000 1.262 40 N CA -0.101 53.110 53.050 0.268 0.000 0.976 40 N CB 0.260 38.924 38.487 0.294 0.000 1.161 40 N HN 0.127 nan 8.380 nan 0.000 0.598 41 T N -5.376 109.286 114.554 0.179 0.000 3.288 41 T HA 0.154 4.502 4.350 -0.002 0.000 0.293 41 T C -0.492 174.195 174.700 -0.021 0.000 1.008 41 T CA -0.557 61.528 62.100 -0.025 0.000 0.929 41 T CB -0.591 68.237 68.868 -0.067 0.000 1.152 41 T HN 0.487 nan 8.240 nan 0.000 0.517 42 D N 1.760 122.282 120.400 0.203 0.000 2.359 42 D HA 0.464 5.102 4.640 -0.002 0.000 0.250 42 D C 1.340 177.809 176.300 0.281 0.000 1.264 42 D CA -0.121 54.016 54.000 0.228 0.000 0.911 42 D CB 1.255 42.242 40.800 0.313 0.000 1.056 42 D HN 0.326 nan 8.370 nan 0.000 0.499 43 A N 4.419 127.286 122.820 0.078 0.000 2.015 43 A HA -0.164 4.154 4.320 -0.002 0.000 0.219 43 A C 1.817 179.524 177.584 0.205 0.000 1.163 43 A CA 1.083 53.153 52.037 0.055 0.000 0.646 43 A CB -0.231 18.747 19.000 -0.037 0.000 0.806 43 A HN 0.695 nan 8.150 nan 0.000 0.448 44 E N -1.557 118.770 120.200 0.212 0.000 2.106 44 E HA -0.200 4.148 4.350 -0.002 0.000 0.192 44 E C 1.855 178.674 176.600 0.365 0.000 0.984 44 E CA 1.344 57.884 56.400 0.233 0.000 0.806 44 E CB -0.305 29.495 29.700 0.167 0.000 0.750 44 E HN 0.742 nan 8.360 nan 0.000 0.458 45 Y N 0.372 120.816 120.300 0.240 0.000 2.286 45 Y HA -0.080 4.468 4.550 -0.002 0.000 0.293 45 Y C 1.703 177.795 175.900 0.321 0.000 1.124 45 Y CA 0.556 58.807 58.100 0.252 0.000 1.178 45 Y CB -0.299 38.269 38.460 0.180 0.000 1.010 45 Y HN -0.095 nan 8.280 nan 0.000 0.536 46 F N 0.007 120.017 119.950 0.099 0.000 2.084 46 F HA -0.104 4.422 4.527 -0.002 0.000 0.296 46 F C 2.703 178.539 175.800 0.060 0.000 1.111 46 F CA 1.748 59.755 58.000 0.012 0.000 1.224 46 F CB -1.228 37.759 39.000 -0.021 0.000 0.991 46 F HN 0.055 nan 8.300 nan 0.000 0.471 47 A N -0.846 122.153 122.820 0.298 0.000 1.948 47 A HA -0.310 4.009 4.320 -0.002 0.000 0.220 47 A C 2.106 179.813 177.584 0.205 0.000 1.177 47 A CA 2.013 54.171 52.037 0.203 0.000 0.636 47 A CB -1.594 17.523 19.000 0.194 0.000 0.815 47 A HN 0.562 nan 8.150 nan 0.000 0.449 48 Y N 0.456 120.863 120.300 0.179 0.000 2.114 48 Y HA -0.237 4.312 4.550 -0.002 0.000 0.284 48 Y C 2.464 178.468 175.900 0.173 0.000 1.143 48 Y CA 2.289 60.527 58.100 0.230 0.000 1.135 48 Y CB -0.631 38.023 38.460 0.323 0.000 0.980 48 Y HN 0.437 nan 8.280 nan 0.000 0.499 49 Q N -0.292 119.482 119.800 -0.044 0.000 2.197 49 Q HA -0.237 4.102 4.340 -0.002 0.000 0.207 49 Q C 2.290 178.164 176.000 -0.211 0.000 0.984 49 Q CA 2.152 57.819 55.803 -0.225 0.000 0.869 49 Q CB -0.224 28.353 28.738 -0.268 0.000 0.906 49 Q HN 0.597 nan 8.270 nan 0.000 0.426 50 M N -0.547 118.962 119.600 -0.151 0.000 2.156 50 M HA -0.113 4.366 4.480 -0.002 0.000 0.264 50 M C 2.277 178.458 176.300 -0.199 0.000 1.067 50 M CA 1.155 56.318 55.300 -0.229 0.000 1.131 50 M CB -0.169 32.286 32.600 -0.242 0.000 1.368 50 M HN 0.076 nan 8.290 nan 0.000 0.416 51 R N -0.250 120.156 120.500 -0.156 0.000 2.081 51 R HA -0.112 4.227 4.340 -0.002 0.000 0.235 51 R C -0.472 175.534 176.300 -0.490 0.000 1.131 51 R CA 1.240 57.170 56.100 -0.283 0.000 0.960 51 R CB 0.227 30.250 30.300 -0.463 0.000 0.856 51 R HN 0.203 nan 8.270 nan 0.000 0.436 52 Y N -0.548 119.685 120.300 -0.112 0.000 2.409 52 Y HA 0.375 4.924 4.550 -0.002 0.000 0.343 52 Y C -0.668 175.164 175.900 -0.114 0.000 0.973 52 Y CA -1.376 56.660 58.100 -0.107 0.000 1.064 52 Y CB 1.772 40.126 38.460 -0.177 0.000 1.207 52 Y HN -0.072 nan 8.280 nan 0.000 0.452 53 D N 0.883 121.351 120.400 0.113 0.000 2.896 53 D HA 0.201 4.840 4.640 -0.002 0.000 0.241 53 D C 0.166 176.491 176.300 0.041 0.000 1.188 53 D CA -0.261 53.779 54.000 0.067 0.000 0.879 53 D CB 2.473 43.343 40.800 0.117 0.000 1.553 53 D HN 0.644 nan 8.370 nan 0.000 0.515 54 T N 1.808 116.367 114.554 0.008 0.000 2.746 54 T HA -0.101 4.248 4.350 -0.002 0.000 0.267 54 T C 1.586 176.239 174.700 -0.079 0.000 1.039 54 T CA 1.025 63.115 62.100 -0.017 0.000 1.142 54 T CB 0.231 69.095 68.868 -0.006 0.000 0.866 54 T HN 0.325 nan 8.240 nan 0.000 0.444 55 V N 0.371 120.185 119.914 -0.168 0.000 2.672 55 V HA 0.042 4.161 4.120 -0.002 0.000 0.242 55 V C 1.610 177.456 176.094 -0.414 0.000 1.059 55 V CA 0.808 62.910 62.300 -0.331 0.000 1.081 55 V CB -0.216 31.311 31.823 -0.493 0.000 0.752 55 V HN 0.489 nan 8.190 nan 0.000 0.472 56 H N 0.779 119.793 119.070 -0.093 0.000 2.524 56 H HA 0.452 5.007 4.556 -0.002 0.000 0.280 56 H C 1.203 176.468 175.328 -0.105 0.000 1.018 56 H CA 0.653 56.593 56.048 -0.180 0.000 1.165 56 H CB -0.280 29.364 29.762 -0.196 0.000 1.411 56 H HN 0.598 nan 8.280 nan 0.000 0.569 57 G N 1.336 110.152 108.800 0.026 0.000 2.693 57 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.226 57 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.226 57 G C -0.526 174.439 174.900 0.110 0.000 1.354 57 G CA -0.707 44.423 45.100 0.051 0.000 0.873 57 G HN 0.295 nan 8.290 nan 0.000 0.562 58 K N -0.574 119.887 120.400 0.101 0.000 2.205 58 K HA 0.467 4.786 4.320 -0.002 0.000 0.279 58 K C 0.138 176.826 176.600 0.147 0.000 1.027 58 K CA -0.562 55.782 56.287 0.095 0.000 0.932 58 K CB 0.900 33.434 32.500 0.057 0.000 1.032 58 K HN 0.395 nan 8.250 nan 0.000 0.466 59 F N 2.924 122.862 119.950 -0.021 0.000 2.578 59 F HA -0.047 4.479 4.527 -0.002 0.000 0.376 59 F C 0.831 176.639 175.800 0.013 0.000 1.085 59 F CA 0.087 58.130 58.000 0.073 0.000 1.260 59 F CB 0.497 39.551 39.000 0.090 0.000 1.095 59 F HN 0.461 nan 8.300 nan 0.000 0.573 60 K N 5.318 125.462 120.400 -0.427 0.000 2.458 60 K HA 0.023 4.342 4.320 -0.002 0.000 0.194 60 K C -1.195 174.671 176.600 -1.224 0.000 1.024 60 K CA 0.422 56.269 56.287 -0.734 0.000 1.108 60 K CB 0.006 32.069 32.500 -0.729 0.000 0.846 60 K HN 0.439 nan 8.250 nan 0.000 0.518 61 Y N 1.012 120.798 120.300 -0.856 0.000 2.329 61 Y HA 0.169 4.717 4.550 -0.002 0.000 0.328 61 Y C 0.005 175.785 175.900 -0.200 0.000 0.992 61 Y CA -1.625 56.166 58.100 -0.515 0.000 1.151 61 Y CB 0.880 39.011 38.460 -0.550 0.000 1.150 61 Y HN -0.023 nan 8.280 nan 0.000 0.450 62 E N 2.490 122.703 120.200 0.022 0.000 2.653 62 E HA 0.168 4.517 4.350 -0.002 0.000 0.264 62 E C -1.224 175.494 176.600 0.198 0.000 0.949 62 E CA 0.287 56.744 56.400 0.095 0.000 0.953 62 E CB 0.581 30.319 29.700 0.063 0.000 0.925 62 E HN 0.457 nan 8.360 nan 0.000 0.475 63 V N 4.567 124.605 119.914 0.208 0.000 2.588 63 V HA 0.406 4.524 4.120 -0.002 0.000 0.304 63 V C 0.154 176.337 176.094 0.149 0.000 1.042 63 V CA -0.394 62.036 62.300 0.218 0.000 0.877 63 V CB 1.732 33.713 31.823 0.264 0.000 0.996 63 V HN 0.919 nan 8.190 nan 0.000 0.425 64 T N 0.148 114.777 114.554 0.124 0.000 2.831 64 T HA 0.889 5.238 4.350 -0.002 0.000 0.287 64 T C -0.352 174.395 174.700 0.078 0.000 1.070 64 T CA -0.437 61.722 62.100 0.099 0.000 1.010 64 T CB 2.272 71.190 68.868 0.084 0.000 1.264 64 T HN 0.886 nan 8.240 nan 0.000 0.532 65 T N -1.270 113.322 114.554 0.064 0.000 2.916 65 T HA 0.811 5.160 4.350 -0.002 0.000 0.305 65 T C -0.106 174.612 174.700 0.030 0.000 1.119 65 T CA -0.190 61.934 62.100 0.040 0.000 1.008 65 T CB 1.663 70.556 68.868 0.042 0.000 1.129 65 T HN 1.303 nan 8.240 nan 0.000 0.480 66 T N -0.233 114.328 114.554 0.012 0.000 2.572 66 T HA 0.738 5.087 4.350 -0.002 0.000 0.274 66 T C -0.801 173.896 174.700 -0.005 0.000 0.949 66 T CA -1.027 61.078 62.100 0.009 0.000 1.126 66 T CB 1.205 70.080 68.868 0.010 0.000 1.478 66 T HN 0.779 nan 8.240 nan 0.000 0.492 67 K N -0.202 120.194 120.400 -0.007 0.000 2.331 67 K HA 0.673 4.992 4.320 -0.002 0.000 0.238 67 K C 0.467 177.057 176.600 -0.017 0.000 1.058 67 K CA -0.533 55.745 56.287 -0.015 0.000 0.871 67 K CB 1.803 34.297 32.500 -0.009 0.000 1.292 67 K HN 0.696 nan 8.250 nan 0.000 0.470 68 S N -1.373 114.314 115.700 -0.022 0.000 2.604 68 S HA 0.154 4.622 4.470 -0.002 0.000 0.235 68 S C 0.073 174.663 174.600 -0.017 0.000 1.043 68 S CA -0.323 57.865 58.200 -0.021 0.000 0.997 68 S CB 0.646 63.829 63.200 -0.029 0.000 0.956 68 S HN 0.375 nan 8.310 nan 0.000 0.535 69 S N 1.173 116.864 115.700 -0.015 0.000 2.581 69 S HA 0.406 4.875 4.470 -0.002 0.000 0.306 69 S C -2.892 171.702 174.600 -0.010 0.000 1.080 69 S CA -0.689 57.504 58.200 -0.012 0.000 0.925 69 S CB 1.192 64.384 63.200 -0.014 0.000 1.128 69 S HN -0.095 nan 8.310 nan 0.000 0.451 70 P HA -0.128 nan 4.420 nan 0.000 0.219 70 P C 1.327 178.624 177.300 -0.005 0.000 1.144 70 P CA 1.541 64.639 63.100 -0.004 0.000 0.806 70 P CB -0.044 31.655 31.700 -0.002 0.000 0.771 71 S N -2.369 113.327 115.700 -0.007 0.000 2.595 71 S HA -0.002 4.467 4.470 -0.002 0.000 0.235 71 S C 0.757 175.352 174.600 -0.008 0.000 0.974 71 S CA 0.047 58.242 58.200 -0.007 0.000 0.942 71 S CB -1.093 62.102 63.200 -0.008 0.000 0.766 71 S HN -0.105 nan 8.310 nan 0.000 0.536 72 V N 1.506 121.414 119.914 -0.009 0.000 2.607 72 V HA 0.564 4.682 4.120 -0.002 0.000 0.289 72 V C 1.526 177.616 176.094 -0.005 0.000 1.053 72 V CA -0.022 62.271 62.300 -0.010 0.000 0.996 72 V CB 0.930 32.743 31.823 -0.016 0.000 0.995 72 V HN 0.396 nan 8.190 nan 0.000 0.476 73 A N 4.794 127.612 122.820 -0.003 0.000 1.855 73 A HA 0.035 4.354 4.320 -0.002 0.000 0.215 73 A C 0.953 178.540 177.584 0.005 0.000 1.191 73 A CA 1.145 53.183 52.037 0.002 0.000 0.613 73 A CB -0.017 18.985 19.000 0.004 0.000 0.829 73 A HN 0.777 nan 8.150 nan 0.000 0.442 74 K N 0.077 120.481 120.400 0.007 0.000 2.395 74 K HA 0.416 4.735 4.320 -0.002 0.000 0.247 74 K C -1.672 174.932 176.600 0.006 0.000 0.973 74 K CA -0.968 55.327 56.287 0.014 0.000 0.828 74 K CB 1.168 33.684 32.500 0.026 0.000 1.272 74 K HN 0.082 nan 8.250 nan 0.000 0.439 75 D N 2.095 122.502 120.400 0.011 0.000 2.629 75 D HA -0.098 4.540 4.640 -0.002 0.000 0.228 75 D C 0.281 176.565 176.300 -0.026 0.000 1.127 75 D CA 1.112 55.111 54.000 -0.001 0.000 0.855 75 D CB 0.379 41.188 40.800 0.015 0.000 1.180 75 D HN 0.587 nan 8.370 nan 0.000 0.484 76 D N -0.386 119.981 120.400 -0.055 0.000 2.556 76 D HA 0.017 4.656 4.640 -0.002 0.000 0.237 76 D C -0.436 175.781 176.300 -0.139 0.000 1.296 76 D CA -0.206 53.731 54.000 -0.106 0.000 0.807 76 D CB 0.028 40.775 40.800 -0.089 0.000 1.084 76 D HN 0.158 nan 8.370 nan 0.000 0.510 77 T N 1.014 115.508 114.554 -0.099 0.000 2.829 77 T HA 0.485 4.834 4.350 -0.002 0.000 0.280 77 T C -0.967 173.681 174.700 -0.087 0.000 0.999 77 T CA -0.551 61.493 62.100 -0.093 0.000 0.983 77 T CB 1.963 70.804 68.868 -0.046 0.000 0.968 77 T HN -0.036 nan 8.240 nan 0.000 0.446 78 L N 4.540 125.698 121.223 -0.108 0.000 2.313 78 L HA 0.472 4.810 4.340 -0.002 0.000 0.273 78 L C -0.687 176.178 176.870 -0.008 0.000 1.028 78 L CA -0.419 54.368 54.840 -0.088 0.000 0.871 78 L CB 0.857 42.789 42.059 -0.212 0.000 1.242 78 L HN 0.444 nan 8.230 nan 0.000 0.434 79 V N 5.796 125.736 119.914 0.043 0.000 2.372 79 V HA 0.237 4.356 4.120 -0.002 0.000 0.261 79 V C 0.034 176.215 176.094 0.145 0.000 1.055 79 V CA -0.450 61.907 62.300 0.096 0.000 0.930 79 V CB 1.117 32.987 31.823 0.079 0.000 1.031 79 V HN 0.375 nan 8.190 nan 0.000 0.479 80 V N 5.736 125.774 119.914 0.206 0.000 2.277 80 V HA 0.427 4.546 4.120 -0.002 0.000 0.269 80 V C 0.701 176.958 176.094 0.271 0.000 1.036 80 V CA -0.514 61.963 62.300 0.296 0.000 0.821 80 V CB 0.257 32.356 31.823 0.460 0.000 1.052 80 V HN 1.003 nan 8.190 nan 0.000 0.462 81 N N 3.951 122.782 118.700 0.218 0.000 2.816 81 N HA -0.195 4.544 4.740 -0.002 0.000 0.247 81 N C 1.142 176.741 175.510 0.149 0.000 1.100 81 N CA 1.375 54.529 53.050 0.174 0.000 0.687 81 N CB -0.972 37.617 38.487 0.169 0.000 1.003 81 N HN 1.272 nan 8.380 nan 0.000 0.554 82 G N -0.788 108.093 108.800 0.135 0.000 2.454 82 G HA2 -0.364 3.594 3.960 -0.002 0.000 0.225 82 G HA3 -0.364 3.594 3.960 -0.002 0.000 0.225 82 G C -0.086 174.886 174.900 0.119 0.000 1.138 82 G CA 0.613 45.775 45.100 0.102 0.000 0.667 82 G HN 0.725 nan 8.290 nan 0.000 0.512 83 H N 3.175 122.287 119.070 0.071 0.000 2.764 83 H HA 0.501 5.055 4.556 -0.002 0.000 0.341 83 H C 0.935 176.309 175.328 0.076 0.000 1.072 83 H CA 0.632 56.722 56.048 0.070 0.000 1.444 83 H CB 0.439 30.250 29.762 0.081 0.000 1.458 83 H HN 0.712 nan 8.280 nan 0.000 0.572 84 R N 4.224 124.872 120.500 0.247 0.000 2.445 84 R HA 0.551 4.890 4.340 -0.002 0.000 0.308 84 R C -1.036 175.400 176.300 0.226 0.000 0.961 84 R CA -0.923 55.289 56.100 0.186 0.000 0.862 84 R CB 1.095 31.424 30.300 0.049 0.000 1.144 84 R HN 0.191 nan 8.270 nan 0.000 0.447 85 I N 2.762 123.392 120.570 0.101 0.000 2.562 85 I HA 0.324 4.493 4.170 -0.002 0.000 0.301 85 I C -0.674 175.396 176.117 -0.079 0.000 1.003 85 I CA -1.096 60.212 61.300 0.013 0.000 1.127 85 I CB 1.878 39.814 38.000 -0.107 0.000 1.304 85 I HN 0.562 nan 8.210 nan 0.000 0.446 86 L N 5.064 126.236 121.223 -0.085 0.000 2.322 86 L HA 0.532 4.870 4.340 -0.002 0.000 0.279 86 L C -0.966 175.775 176.870 -0.215 0.000 1.036 86 L CA 0.037 54.802 54.840 -0.125 0.000 0.807 86 L CB 1.313 43.331 42.059 -0.069 0.000 1.226 86 L HN 0.669 nan 8.230 nan 0.000 0.433 87 C N 5.650 124.782 119.300 -0.280 0.000 2.146 87 C HA 0.469 4.928 4.460 -0.002 0.000 0.338 87 C C 0.459 175.306 174.990 -0.238 0.000 1.074 87 C CA -1.127 57.659 59.018 -0.387 0.000 1.527 87 C CB -0.887 26.472 27.740 -0.636 0.000 1.915 87 C HN 0.630 nan 8.230 nan 0.000 0.453 88 V N 1.011 120.816 119.914 -0.183 0.000 3.185 88 V HA 0.378 4.497 4.120 -0.002 0.000 0.305 88 V C 0.389 176.420 176.094 -0.106 0.000 1.090 88 V CA -0.410 61.798 62.300 -0.153 0.000 1.107 88 V CB 0.575 32.270 31.823 -0.213 0.000 1.061 88 V HN 0.631 nan 8.190 nan 0.000 0.480 89 K N 2.010 122.355 120.400 -0.091 0.000 2.276 89 K HA 0.495 4.813 4.320 -0.002 0.000 0.283 89 K C 0.195 176.775 176.600 -0.034 0.000 1.044 89 K CA 0.345 56.605 56.287 -0.044 0.000 0.944 89 K CB 1.089 33.563 32.500 -0.043 0.000 1.012 89 K HN 1.143 nan 8.250 nan 0.000 0.472 90 A N 4.378 127.211 122.820 0.023 0.000 2.483 90 A HA 0.132 4.450 4.320 -0.002 0.000 0.238 90 A C -0.205 177.395 177.584 0.027 0.000 1.070 90 A CA 0.080 52.147 52.037 0.050 0.000 0.770 90 A CB 0.324 19.384 19.000 0.100 0.000 1.008 90 A HN 0.694 nan 8.150 nan 0.000 0.497 91 Q N 0.375 120.194 119.800 0.032 0.000 2.394 91 Q HA 0.355 4.693 4.340 -0.002 0.000 0.273 91 Q C 0.323 176.371 176.000 0.080 0.000 1.089 91 Q CA -0.661 55.150 55.803 0.013 0.000 0.812 91 Q CB 1.918 30.618 28.738 -0.064 0.000 1.353 91 Q HN 0.836 nan 8.270 nan 0.000 0.438 92 R N 0.410 120.958 120.500 0.079 0.000 2.276 92 R HA 0.072 4.411 4.340 -0.002 0.000 0.203 92 R C 0.493 176.887 176.300 0.156 0.000 1.017 92 R CA 0.419 56.611 56.100 0.153 0.000 1.010 92 R CB 0.332 30.693 30.300 0.102 0.000 0.900 92 R HN 0.475 nan 8.270 nan 0.000 0.469 93 N N 0.428 119.122 118.700 -0.011 0.000 2.448 93 N HA 0.145 4.884 4.740 -0.002 0.000 0.279 93 N C -2.414 172.898 175.510 -0.331 0.000 1.025 93 N CA -1.960 50.994 53.050 -0.159 0.000 0.898 93 N CB 2.101 40.532 38.487 -0.092 0.000 1.303 93 N HN -0.319 nan 8.380 nan 0.000 0.495 94 P HA -0.156 nan 4.420 nan 0.000 0.218 94 P C 0.823 177.859 177.300 -0.439 0.000 1.146 94 P CA 1.139 63.784 63.100 -0.757 0.000 0.820 94 P CB 0.219 31.248 31.700 -1.119 0.000 0.778 95 A N -0.691 121.958 122.820 -0.286 0.000 2.168 95 A HA -0.136 4.182 4.320 -0.002 0.000 0.215 95 A C 1.626 179.140 177.584 -0.117 0.000 1.152 95 A CA 1.315 53.268 52.037 -0.140 0.000 0.716 95 A CB -0.850 18.092 19.000 -0.097 0.000 0.794 95 A HN 0.117 nan 8.150 nan 0.000 0.465 96 D N -0.197 120.110 120.400 -0.155 0.000 2.340 96 D HA 0.084 4.722 4.640 -0.002 0.000 0.220 96 D C -0.035 176.153 176.300 -0.186 0.000 1.039 96 D CA 0.135 54.055 54.000 -0.133 0.000 0.866 96 D CB 0.162 40.898 40.800 -0.107 0.000 0.913 96 D HN 0.178 nan 8.370 nan 0.000 0.523 97 L N 2.605 123.658 121.223 -0.283 0.000 2.331 97 L HA 0.175 4.513 4.340 -0.002 0.000 0.278 97 L C -1.610 174.995 176.870 -0.441 0.000 1.106 97 L CA -1.613 52.928 54.840 -0.498 0.000 0.824 97 L CB 0.420 41.923 42.059 -0.926 0.000 1.142 97 L HN -0.197 nan 8.230 nan 0.000 0.443 98 P HA -0.072 nan 4.420 nan 0.000 0.277 98 P C 0.950 178.205 177.300 -0.076 0.000 1.617 98 P CA 0.223 63.216 63.100 -0.178 0.000 0.829 98 P CB -0.254 31.358 31.700 -0.147 0.000 1.774 99 W N 0.942 122.254 121.300 0.019 0.000 2.318 99 W HA -0.164 4.495 4.660 -0.002 0.000 0.313 99 W C 2.570 179.097 176.519 0.013 0.000 1.221 99 W CA 0.937 58.300 57.345 0.030 0.000 1.266 99 W CB -1.166 28.328 29.460 0.057 0.000 1.150 99 W HN 0.143 nan 8.180 nan 0.000 0.496 100 G N 0.510 109.456 108.800 0.244 0.000 2.514 100 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.217 100 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.217 100 G C 1.373 176.330 174.900 0.095 0.000 1.198 100 G CA 1.534 46.715 45.100 0.134 0.000 0.780 100 G HN 0.234 nan 8.290 nan 0.000 0.565 101 K N -0.306 120.134 120.400 0.066 0.000 2.057 101 K HA 0.043 4.362 4.320 -0.002 0.000 0.207 101 K C 2.394 179.027 176.600 0.055 0.000 1.049 101 K CA 0.704 57.016 56.287 0.041 0.000 0.931 101 K CB -0.253 32.255 32.500 0.013 0.000 0.714 101 K HN 0.169 nan 8.250 nan 0.000 0.440 102 L N 0.743 122.015 121.223 0.080 0.000 2.349 102 L HA -0.084 4.255 4.340 -0.002 0.000 0.220 102 L C 1.172 178.117 176.870 0.125 0.000 1.130 102 L CA 2.029 56.932 54.840 0.105 0.000 0.791 102 L CB -1.475 40.678 42.059 0.156 0.000 0.918 102 L HN 0.710 nan 8.230 nan 0.000 0.444 103 G N 0.066 108.938 108.800 0.122 0.000 2.225 103 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.264 103 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.264 103 G C 0.054 175.010 174.900 0.093 0.000 1.060 103 G CA 0.280 45.432 45.100 0.087 0.000 0.833 103 G HN 0.171 nan 8.290 nan 0.000 0.498 104 V N 0.841 120.842 119.914 0.145 0.000 2.311 104 V HA 0.360 4.479 4.120 -0.002 0.000 0.275 104 V C 1.261 177.297 176.094 -0.096 0.000 1.022 104 V CA 0.224 62.567 62.300 0.071 0.000 0.830 104 V CB 1.212 33.167 31.823 0.220 0.000 1.012 104 V HN 0.698 nan 8.190 nan 0.000 0.452 105 E N 4.486 124.584 120.200 -0.170 0.000 2.042 105 E HA -0.033 4.316 4.350 -0.002 0.000 0.189 105 E C -0.172 176.167 176.600 -0.436 0.000 0.974 105 E CA 0.428 56.637 56.400 -0.320 0.000 0.806 105 E CB -0.002 29.441 29.700 -0.428 0.000 0.769 105 E HN 0.584 nan 8.360 nan 0.000 0.451 106 Y N 0.982 121.158 120.300 -0.206 0.000 2.304 106 Y HA 0.383 4.932 4.550 -0.002 0.000 0.328 106 Y C -0.254 175.405 175.900 -0.401 0.000 1.123 106 Y CA -0.904 57.047 58.100 -0.249 0.000 1.218 106 Y CB 1.986 40.337 38.460 -0.181 0.000 1.207 106 Y HN -0.081 nan 8.280 nan 0.000 0.495 107 V N 6.238 125.971 119.914 -0.302 0.000 2.462 107 V HA 0.396 4.515 4.120 -0.002 0.000 0.288 107 V C -0.717 175.175 176.094 -0.337 0.000 1.020 107 V CA -0.749 61.228 62.300 -0.539 0.000 0.857 107 V CB 0.539 31.720 31.823 -1.070 0.000 1.013 107 V HN 0.700 nan 8.190 nan 0.000 0.431 108 I N 6.083 126.543 120.570 -0.185 0.000 2.460 108 I HA 0.244 4.412 4.170 -0.002 0.000 0.297 108 I C 0.657 176.752 176.117 -0.037 0.000 1.139 108 I CA 0.210 61.458 61.300 -0.087 0.000 1.340 108 I CB 0.367 38.352 38.000 -0.026 0.000 1.444 108 I HN 0.558 nan 8.210 nan 0.000 0.557 109 E N 5.782 125.948 120.200 -0.056 0.000 1.932 109 E HA 0.090 4.439 4.350 -0.002 0.000 0.275 109 E C 0.256 176.944 176.600 0.148 0.000 1.159 109 E CA -0.002 56.436 56.400 0.064 0.000 0.905 109 E CB 0.730 30.477 29.700 0.077 0.000 1.059 109 E HN 0.629 nan 8.360 nan 0.000 0.400 110 S N 0.776 116.580 115.700 0.175 0.000 2.651 110 S HA 0.002 4.471 4.470 -0.002 0.000 0.246 110 S C 1.310 175.995 174.600 0.142 0.000 1.039 110 S CA 0.023 58.310 58.200 0.146 0.000 1.013 110 S CB 0.154 63.426 63.200 0.121 0.000 0.861 110 S HN 0.410 nan 8.310 nan 0.000 0.485 111 T N -1.408 113.261 114.554 0.192 0.000 2.857 111 T HA 0.308 4.657 4.350 -0.002 0.000 0.266 111 T C 1.853 176.577 174.700 0.040 0.000 1.048 111 T CA 1.302 63.489 62.100 0.145 0.000 1.139 111 T CB -0.835 68.168 68.868 0.225 0.000 0.874 111 T HN 1.358 nan 8.240 nan 0.000 0.455 112 G N 0.916 109.735 108.800 0.030 0.000 2.157 112 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.239 112 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.239 112 G C 0.561 175.384 174.900 -0.129 0.000 0.982 112 G CA 0.298 45.382 45.100 -0.026 0.000 0.650 112 G HN 0.585 nan 8.290 nan 0.000 0.527 113 L N -1.152 119.883 121.223 -0.314 0.000 2.766 113 L HA 0.479 4.818 4.340 -0.002 0.000 0.242 113 L C 0.645 177.020 176.870 -0.826 0.000 1.136 113 L CA 0.000 54.472 54.840 -0.615 0.000 0.933 113 L CB 0.232 41.768 42.059 -0.872 0.000 1.241 113 L HN 0.128 nan 8.230 nan 0.000 0.522 114 F N -1.101 118.902 119.950 0.089 0.000 2.841 114 F HA 0.138 4.664 4.527 -0.002 0.000 0.358 114 F C 1.770 177.627 175.800 0.095 0.000 1.261 114 F CA -0.537 57.521 58.000 0.098 0.000 1.233 114 F CB -0.343 38.738 39.000 0.136 0.000 1.008 114 F HN -0.111 nan 8.300 nan 0.000 0.507 115 T N -1.878 112.764 114.554 0.147 0.000 3.155 115 T HA 0.299 4.648 4.350 -0.002 0.000 0.264 115 T C 0.817 175.587 174.700 0.115 0.000 1.160 115 T CA 0.393 62.562 62.100 0.116 0.000 1.075 115 T CB -0.289 68.615 68.868 0.059 0.000 0.921 115 T HN 0.218 nan 8.240 nan 0.000 0.533 116 A N 1.050 123.957 122.820 0.145 0.000 2.309 116 A HA 0.643 4.961 4.320 -0.002 0.000 0.298 116 A C 1.353 179.016 177.584 0.133 0.000 1.165 116 A CA -0.716 51.395 52.037 0.124 0.000 0.821 116 A CB 1.001 20.075 19.000 0.124 0.000 1.102 116 A HN 0.217 nan 8.150 nan 0.000 0.500 117 K N 2.988 123.450 120.400 0.103 0.000 2.001 117 K HA -0.235 4.084 4.320 -0.002 0.000 0.223 117 K C 1.964 178.624 176.600 0.100 0.000 1.055 117 K CA 2.949 59.296 56.287 0.099 0.000 0.965 117 K CB -0.803 31.745 32.500 0.081 0.000 0.730 117 K HN 0.830 nan 8.250 nan 0.000 0.449 118 A N 0.481 123.352 122.820 0.085 0.000 1.873 118 A HA -0.155 4.164 4.320 -0.002 0.000 0.218 118 A C 2.445 180.075 177.584 0.077 0.000 1.193 118 A CA 3.101 55.180 52.037 0.071 0.000 0.629 118 A CB -1.526 17.510 19.000 0.059 0.000 0.826 118 A HN 0.583 nan 8.150 nan 0.000 0.447 119 A N -0.219 122.670 122.820 0.114 0.000 1.869 119 A HA -0.018 4.301 4.320 -0.002 0.000 0.218 119 A C 2.564 180.192 177.584 0.075 0.000 1.203 119 A CA 3.029 55.152 52.037 0.143 0.000 0.638 119 A CB -1.314 17.883 19.000 0.328 0.000 0.831 119 A HN 1.352 nan 8.150 nan 0.000 0.450 120 A N -0.695 122.233 122.820 0.179 0.000 2.019 120 A HA -0.149 4.170 4.320 -0.002 0.000 0.219 120 A C 1.790 179.481 177.584 0.179 0.000 1.164 120 A CA 1.528 53.702 52.037 0.229 0.000 0.644 120 A CB -0.572 18.579 19.000 0.251 0.000 0.805 120 A HN 0.679 nan 8.150 nan 0.000 0.449 121 E N -0.481 119.784 120.200 0.109 0.000 2.463 121 E HA -0.100 4.249 4.350 -0.002 0.000 0.201 121 E C 1.874 178.504 176.600 0.051 0.000 1.045 121 E CA 0.348 56.800 56.400 0.087 0.000 0.872 121 E CB -0.286 29.451 29.700 0.062 0.000 0.797 121 E HN 0.667 nan 8.360 nan 0.000 0.538 122 G N 0.605 109.391 108.800 -0.022 0.000 2.448 122 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.219 122 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.219 122 G C 1.249 176.120 174.900 -0.048 0.000 1.127 122 G CA 0.454 45.495 45.100 -0.098 0.000 0.766 122 G HN 0.345 nan 8.290 nan 0.000 0.552 123 H N 0.222 119.328 119.070 0.060 0.000 2.421 123 H HA 0.062 4.616 4.556 -0.002 0.000 0.298 123 H C 2.595 177.991 175.328 0.112 0.000 1.087 123 H CA 0.906 57.053 56.048 0.165 0.000 1.330 123 H CB 0.044 29.837 29.762 0.053 0.000 1.388 123 H HN 0.315 nan 8.280 nan 0.000 0.526 124 L N -0.071 121.250 121.223 0.164 0.000 2.156 124 L HA -0.080 4.259 4.340 -0.002 0.000 0.208 124 L C 2.640 179.559 176.870 0.082 0.000 1.095 124 L CA 0.711 55.608 54.840 0.095 0.000 0.770 124 L CB -0.214 41.885 42.059 0.066 0.000 0.914 124 L HN 0.109 nan 8.230 nan 0.000 0.439 125 R N 0.175 120.717 120.500 0.071 0.000 2.115 125 R HA -0.036 4.303 4.340 -0.002 0.000 0.226 125 R C 2.247 178.588 176.300 0.068 0.000 1.100 125 R CA 1.027 57.154 56.100 0.047 0.000 0.980 125 R CB -0.458 29.852 30.300 0.018 0.000 0.875 125 R HN 0.365 nan 8.270 nan 0.000 0.445 126 G N -0.435 108.436 108.800 0.118 0.000 2.625 126 G HA2 -0.016 3.943 3.960 -0.002 0.000 0.214 126 G HA3 -0.016 3.943 3.960 -0.002 0.000 0.214 126 G C 0.849 175.865 174.900 0.193 0.000 1.132 126 G CA 0.815 46.002 45.100 0.144 0.000 0.782 126 G HN 0.506 nan 8.290 nan 0.000 0.538 127 G N -2.095 106.809 108.800 0.173 0.000 2.205 127 G HA2 0.232 4.190 3.960 -0.002 0.000 0.180 127 G HA3 0.232 4.190 3.960 -0.002 0.000 0.180 127 G C 0.329 175.300 174.900 0.118 0.000 1.004 127 G CA 0.126 45.309 45.100 0.139 0.000 0.670 127 G HN 1.170 nan 8.290 nan 0.000 0.496 128 A N -0.080 122.803 122.820 0.106 0.000 2.279 128 A HA 0.866 5.184 4.320 -0.002 0.000 0.303 128 A C 1.188 178.735 177.584 -0.061 0.000 1.108 128 A CA 0.240 52.243 52.037 -0.055 0.000 0.830 128 A CB 0.672 19.514 19.000 -0.264 0.000 1.106 128 A HN 0.268 nan 8.150 nan 0.000 0.493 129 R N 0.111 120.527 120.500 -0.139 0.000 2.048 129 R HA 0.121 4.460 4.340 -0.002 0.000 0.221 129 R C -0.196 176.077 176.300 -0.046 0.000 1.174 129 R CA 0.623 56.662 56.100 -0.101 0.000 0.971 129 R CB -0.122 30.052 30.300 -0.210 0.000 0.863 129 R HN 0.508 nan 8.270 nan 0.000 0.439 130 K N 1.393 121.712 120.400 -0.135 0.000 2.207 130 K HA 0.407 4.726 4.320 -0.002 0.000 0.255 130 K C -1.004 175.590 176.600 -0.009 0.000 0.941 130 K CA -0.597 55.697 56.287 0.012 0.000 0.825 130 K CB 2.724 35.310 32.500 0.143 0.000 1.119 130 K HN -0.120 nan 8.250 nan 0.000 0.430 131 V N 2.553 122.472 119.914 0.009 0.000 2.443 131 V HA 0.268 4.386 4.120 -0.002 0.000 0.293 131 V C -0.333 175.740 176.094 -0.035 0.000 1.021 131 V CA -1.033 61.230 62.300 -0.063 0.000 0.848 131 V CB 1.899 33.701 31.823 -0.035 0.000 0.998 131 V HN 0.401 nan 8.190 nan 0.000 0.424 132 V N 6.330 126.199 119.914 -0.074 0.000 2.407 132 V HA 0.433 4.551 4.120 -0.002 0.000 0.278 132 V C 0.132 176.211 176.094 -0.025 0.000 1.037 132 V CA -0.338 61.923 62.300 -0.065 0.000 0.900 132 V CB 1.711 33.466 31.823 -0.114 0.000 0.983 132 V HN 0.685 nan 8.190 nan 0.000 0.459 133 I N 4.791 125.371 120.570 0.017 0.000 2.281 133 I HA 0.127 4.296 4.170 -0.002 0.000 0.293 133 I C 1.207 177.381 176.117 0.095 0.000 1.085 133 I CA -0.029 61.313 61.300 0.069 0.000 1.257 133 I CB 1.348 39.402 38.000 0.089 0.000 1.430 133 I HN 0.750 nan 8.210 nan 0.000 0.489 134 S N 5.043 120.815 115.700 0.121 0.000 3.188 134 S HA 0.418 4.887 4.470 -0.002 0.000 0.257 134 S C 0.285 175.048 174.600 0.271 0.000 1.163 134 S CA -0.082 58.259 58.200 0.235 0.000 1.259 134 S CB -0.512 62.819 63.200 0.219 0.000 0.995 134 S HN 0.746 nan 8.310 nan 0.000 0.474 135 A N 0.451 123.393 122.820 0.203 0.000 2.522 135 A HA 0.675 4.994 4.320 -0.002 0.000 0.291 135 A C -3.404 174.236 177.584 0.093 0.000 1.039 135 A CA -1.531 50.571 52.037 0.108 0.000 0.643 135 A CB -0.003 19.023 19.000 0.043 0.000 1.310 135 A HN 0.270 nan 8.150 nan 0.000 0.436 136 P HA 0.412 nan 4.420 nan 0.000 0.267 136 P C 0.032 177.360 177.300 0.048 0.000 1.209 136 P CA 0.807 63.934 63.100 0.046 0.000 0.763 136 P CB 1.008 32.722 31.700 0.023 0.000 0.816 137 A N 3.367 126.217 122.820 0.051 0.000 2.450 137 A HA 0.839 5.158 4.320 -0.002 0.000 0.281 137 A C -0.165 177.449 177.584 0.049 0.000 1.372 137 A CA -0.006 52.066 52.037 0.059 0.000 0.886 137 A CB 0.397 19.436 19.000 0.064 0.000 1.462 137 A HN 0.570 nan 8.150 nan 0.000 0.514 138 S N -3.313 112.421 115.700 0.056 0.000 2.602 138 S HA 0.533 5.002 4.470 -0.002 0.000 0.301 138 S C -0.227 174.407 174.600 0.057 0.000 1.091 138 S CA 0.374 58.603 58.200 0.049 0.000 0.895 138 S CB 0.629 63.853 63.200 0.041 0.000 1.090 138 S HN 2.690 nan 8.310 nan 0.000 0.449 139 G N 0.556 109.387 108.800 0.051 0.000 2.147 139 G HA2 0.422 4.381 3.960 -0.002 0.000 0.128 139 G HA3 0.422 4.381 3.960 -0.002 0.000 0.128 139 G C 1.177 176.112 174.900 0.058 0.000 1.026 139 G CA 0.600 45.733 45.100 0.054 0.000 0.693 139 G HN 2.597 nan 8.290 nan 0.000 0.499 140 G N -1.249 107.584 108.800 0.056 0.000 2.165 140 G HA2 0.295 4.253 3.960 -0.002 0.000 0.226 140 G HA3 0.295 4.253 3.960 -0.002 0.000 0.226 140 G C 0.507 175.455 174.900 0.080 0.000 1.035 140 G CA 0.970 46.109 45.100 0.064 0.000 0.744 140 G HN 2.194 nan 8.290 nan 0.000 0.501 141 A N -0.055 122.807 122.820 0.071 0.000 2.289 141 A HA 0.741 5.059 4.320 -0.002 0.000 0.298 141 A C 0.538 178.147 177.584 0.043 0.000 1.208 141 A CA -0.172 51.910 52.037 0.075 0.000 0.845 141 A CB 0.708 19.751 19.000 0.072 0.000 1.125 141 A HN 0.728 nan 8.150 nan 0.000 0.517 142 K N 2.290 122.704 120.400 0.023 0.000 2.419 142 K HA 0.163 4.481 4.320 -0.002 0.000 0.282 142 K C -0.299 176.255 176.600 -0.078 0.000 1.056 142 K CA 0.762 56.994 56.287 -0.092 0.000 1.035 142 K CB -0.213 32.046 32.500 -0.401 0.000 0.921 142 K HN 0.569 nan 8.250 nan 0.000 0.472 143 T N 6.156 120.677 114.554 -0.054 0.000 2.733 143 T HA 0.370 4.719 4.350 -0.002 0.000 0.294 143 T C -0.114 174.554 174.700 -0.052 0.000 0.956 143 T CA -0.604 61.474 62.100 -0.036 0.000 0.987 143 T CB 0.206 69.067 68.868 -0.011 0.000 0.920 143 T HN 0.384 nan 8.240 nan 0.000 0.470 144 L N 2.903 124.090 121.223 -0.059 0.000 2.322 144 L HA 0.812 5.151 4.340 -0.002 0.000 0.269 144 L C -0.625 176.207 176.870 -0.064 0.000 1.012 144 L CA -1.260 53.546 54.840 -0.057 0.000 0.815 144 L CB 1.987 44.010 42.059 -0.059 0.000 1.295 144 L HN 0.303 nan 8.230 nan 0.000 0.438 145 V N 2.686 122.565 119.914 -0.058 0.000 2.498 145 V HA 0.218 4.337 4.120 -0.002 0.000 0.283 145 V C 0.016 176.067 176.094 -0.071 0.000 1.015 145 V CA -0.650 61.603 62.300 -0.079 0.000 0.867 145 V CB 1.626 33.405 31.823 -0.074 0.000 1.025 145 V HN 0.654 nan 8.190 nan 0.000 0.441 146 M N 3.375 122.880 119.600 -0.159 0.000 2.336 146 M HA 0.149 4.628 4.480 -0.002 0.000 0.371 146 M C 1.458 177.716 176.300 -0.070 0.000 1.542 146 M CA 1.623 56.757 55.300 -0.276 0.000 0.959 146 M CB -1.057 31.305 32.600 -0.397 0.000 2.033 146 M HN 1.123 nan 8.290 nan 0.000 0.472 147 G N 2.810 111.732 108.800 0.202 0.000 2.176 147 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.253 147 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.253 147 G C 0.451 175.323 174.900 -0.046 0.000 0.979 147 G CA 0.172 45.339 45.100 0.110 0.000 0.641 147 G HN 0.566 nan 8.290 nan 0.000 0.530 148 V N -0.178 119.636 119.914 -0.166 0.000 3.229 148 V HA 0.265 4.383 4.120 -0.002 0.000 0.239 148 V C 1.314 177.182 176.094 -0.377 0.000 1.390 148 V CA 1.505 63.477 62.300 -0.546 0.000 1.231 148 V CB 0.680 32.275 31.823 -0.379 0.000 1.025 148 V HN 0.753 nan 8.190 nan 0.000 0.461 149 N N 0.066 118.660 118.700 -0.175 0.000 1.926 149 N HA -0.042 4.696 4.740 -0.002 0.000 0.221 149 N C 1.119 176.571 175.510 -0.096 0.000 1.410 149 N CA 0.712 53.693 53.050 -0.115 0.000 0.711 149 N CB -0.670 37.771 38.487 -0.077 0.000 1.126 149 N HN 0.622 nan 8.380 nan 0.000 0.546 150 H N -0.292 118.683 119.070 -0.158 0.000 2.518 150 H HA 0.008 4.563 4.556 -0.002 0.000 0.294 150 H C 0.824 176.058 175.328 -0.157 0.000 1.083 150 H CA 1.902 57.820 56.048 -0.216 0.000 1.264 150 H CB -0.607 28.917 29.762 -0.396 0.000 1.370 150 H HN 0.419 nan 8.280 nan 0.000 0.560 151 H N 0.042 118.849 119.070 -0.439 0.000 2.555 151 H HA 0.072 4.626 4.556 -0.002 0.000 0.269 151 H C 1.276 176.638 175.328 0.057 0.000 0.988 151 H CA 0.595 56.559 56.048 -0.139 0.000 1.178 151 H CB 0.280 29.894 29.762 -0.247 0.000 1.373 151 H HN 0.589 nan 8.280 nan 0.000 0.588 152 E N 0.413 120.690 120.200 0.129 0.000 2.516 152 E HA -0.131 4.217 4.350 -0.002 0.000 0.199 152 E C -0.397 176.336 176.600 0.222 0.000 1.069 152 E CA -0.101 56.380 56.400 0.135 0.000 0.876 152 E CB 0.071 29.815 29.700 0.072 0.000 0.843 152 E HN 0.414 nan 8.360 nan 0.000 0.530 153 Y N 2.416 122.805 120.300 0.148 0.000 2.605 153 Y HA 0.020 4.569 4.550 -0.002 0.000 0.336 153 Y C -0.080 175.980 175.900 0.267 0.000 1.111 153 Y CA -0.882 57.345 58.100 0.211 0.000 1.422 153 Y CB 0.029 38.598 38.460 0.182 0.000 1.193 153 Y HN -0.190 nan 8.280 nan 0.000 0.526 154 N N 9.160 127.838 118.700 -0.037 0.000 2.500 154 N HA 0.223 4.962 4.740 -0.002 0.000 0.236 154 N C -2.144 172.866 175.510 -0.834 0.000 1.022 154 N CA -2.229 50.563 53.050 -0.430 0.000 0.935 154 N CB 1.465 39.703 38.487 -0.414 0.000 1.147 154 N HN 0.386 nan 8.380 nan 0.000 0.512 155 P HA -0.135 nan 4.420 nan 0.000 0.218 155 P C -0.009 177.048 177.300 -0.404 0.000 1.152 155 P CA 1.450 64.159 63.100 -0.653 0.000 0.857 155 P CB 0.166 31.665 31.700 -0.334 0.000 0.787 156 S N -2.289 113.228 115.700 -0.305 0.000 2.497 156 S HA 0.480 4.948 4.470 -0.002 0.000 0.193 156 S C 0.369 174.910 174.600 -0.100 0.000 1.360 156 S CA -0.348 57.763 58.200 -0.149 0.000 1.204 156 S CB 0.442 63.593 63.200 -0.081 0.000 1.171 156 S HN -0.038 nan 8.310 nan 0.000 0.502 157 E N 0.944 121.071 120.200 -0.122 0.000 1.691 157 E HA 0.061 4.410 4.350 -0.002 0.000 0.228 157 E C -0.922 175.652 176.600 -0.043 0.000 1.065 157 E CA 0.010 56.312 56.400 -0.164 0.000 1.388 157 E CB -0.001 29.387 29.700 -0.521 0.000 4.221 157 E HN 0.757 nan 8.360 nan 0.000 0.873 158 H N 0.239 119.393 119.070 0.139 0.000 2.690 158 H HA 0.345 4.900 4.556 -0.002 0.000 0.280 158 H C -0.293 175.180 175.328 0.242 0.000 1.138 158 H CA -0.257 55.949 56.048 0.264 0.000 1.241 158 H CB 0.792 30.771 29.762 0.360 0.000 1.394 158 H HN 0.147 nan 8.280 nan 0.000 0.489 159 H N 1.199 120.418 119.070 0.247 0.000 2.648 159 H HA 0.226 4.781 4.556 -0.002 0.000 0.265 159 H C -0.176 175.232 175.328 0.133 0.000 0.961 159 H CA 0.097 56.249 56.048 0.174 0.000 1.185 159 H CB 0.903 30.721 29.762 0.094 0.000 1.449 159 H HN 0.260 nan 8.280 nan 0.000 0.523 160 V N 1.969 122.036 119.914 0.254 0.000 2.524 160 V HA 0.355 4.473 4.120 -0.002 0.000 0.297 160 V C -0.315 175.852 176.094 0.122 0.000 1.035 160 V CA -0.921 61.471 62.300 0.152 0.000 0.867 160 V CB 1.817 33.725 31.823 0.141 0.000 1.004 160 V HN 0.132 nan 8.190 nan 0.000 0.426 161 V N 1.772 121.717 119.914 0.051 0.000 3.204 161 V HA 0.955 5.073 4.120 -0.002 0.000 0.316 161 V C -0.210 175.885 176.094 0.002 0.000 1.160 161 V CA -0.729 61.573 62.300 0.004 0.000 1.044 161 V CB 2.272 34.048 31.823 -0.079 0.000 1.136 161 V HN 0.808 nan 8.190 nan 0.000 0.455 162 S N 0.204 115.897 115.700 -0.011 0.000 2.594 162 S HA 0.411 4.880 4.470 -0.002 0.000 0.296 162 S C 0.022 174.619 174.600 -0.005 0.000 1.124 162 S CA -0.429 57.781 58.200 0.015 0.000 1.011 162 S CB 1.057 64.278 63.200 0.034 0.000 1.016 162 S HN 0.981 nan 8.310 nan 0.000 0.485 163 N N 3.828 122.533 118.700 0.009 0.000 2.434 163 N HA 0.402 5.141 4.740 -0.002 0.000 0.196 163 N C 0.588 176.141 175.510 0.072 0.000 1.183 163 N CA 0.899 53.921 53.050 -0.046 0.000 0.849 163 N CB -0.249 38.127 38.487 -0.184 0.000 0.992 163 N HN 1.068 nan 8.380 nan 0.000 0.460 164 A N -0.898 121.993 122.820 0.118 0.000 6.365 164 A HA -0.153 4.165 4.320 -0.002 0.000 0.240 164 A C 0.239 177.972 177.584 0.247 0.000 2.238 164 A CA 0.407 52.528 52.037 0.140 0.000 0.699 164 A CB -2.065 16.988 19.000 0.089 0.000 0.959 164 A HN 0.839 nan 8.150 nan 0.000 0.362 165 S N -1.026 114.766 115.700 0.153 0.000 2.654 165 S HA 0.470 4.939 4.470 -0.002 0.000 0.283 165 S C 1.464 176.134 174.600 0.117 0.000 1.180 165 S CA 0.222 58.455 58.200 0.055 0.000 1.021 165 S CB 0.914 64.123 63.200 0.014 0.000 1.018 165 S HN 2.401 nan 8.310 nan 0.000 0.532 166 C N 0.839 120.092 119.300 -0.077 0.000 2.411 166 C HA -0.018 4.440 4.460 -0.002 0.000 0.279 166 C C 2.337 177.458 174.990 0.218 0.000 1.288 166 C CA 1.100 60.213 59.018 0.159 0.000 1.764 166 C CB -2.277 25.529 27.740 0.108 0.000 1.974 166 C HN 0.905 nan 8.230 nan 0.000 0.498 167 T N 0.999 115.646 114.554 0.154 0.000 2.896 167 T HA -0.071 4.277 4.350 -0.002 0.000 0.263 167 T C 1.898 176.540 174.700 -0.097 0.000 1.050 167 T CA 2.087 64.194 62.100 0.012 0.000 1.140 167 T CB -0.520 68.416 68.868 0.114 0.000 0.877 167 T HN 0.669 nan 8.240 nan 0.000 0.457 168 T N 2.537 117.082 114.554 -0.015 0.000 2.821 168 T HA -0.057 4.292 4.350 -0.002 0.000 0.267 168 T C 1.877 176.552 174.700 -0.042 0.000 1.046 168 T CA 0.726 62.810 62.100 -0.026 0.000 1.139 168 T CB -0.273 68.601 68.868 0.009 0.000 0.871 168 T HN 0.340 nan 8.240 nan 0.000 0.454 169 N N 0.320 119.021 118.700 0.001 0.000 2.520 169 N HA -0.037 4.702 4.740 -0.002 0.000 0.185 169 N C 1.801 177.259 175.510 -0.086 0.000 1.068 169 N CA 0.454 53.501 53.050 -0.005 0.000 0.911 169 N CB -0.130 38.419 38.487 0.103 0.000 0.961 169 N HN 0.401 nan 8.380 nan 0.000 0.446 170 C N -0.426 118.742 119.300 -0.220 0.000 2.535 170 C HA 0.280 4.739 4.460 -0.002 0.000 0.310 170 C C 2.476 177.326 174.990 -0.233 0.000 1.344 170 C CA -0.372 58.444 59.018 -0.337 0.000 1.831 170 C CB -0.917 26.271 27.740 -0.919 0.000 2.284 170 C HN 0.311 nan 8.230 nan 0.000 0.523 171 L N 1.363 122.462 121.223 -0.207 0.000 2.007 171 L HA 0.067 4.406 4.340 -0.002 0.000 0.205 171 L C 2.939 179.747 176.870 -0.104 0.000 1.073 171 L CA 1.873 56.626 54.840 -0.144 0.000 0.744 171 L CB -0.891 41.099 42.059 -0.116 0.000 0.898 171 L HN 0.418 nan 8.230 nan 0.000 0.435 172 A N 0.791 123.563 122.820 -0.080 0.000 1.881 172 A HA -0.231 4.088 4.320 -0.002 0.000 0.219 172 A C -0.156 177.415 177.584 -0.022 0.000 1.215 172 A CA 2.423 54.429 52.037 -0.050 0.000 0.648 172 A CB -2.163 16.804 19.000 -0.055 0.000 0.832 172 A HN 0.365 nan 8.150 nan 0.000 0.455 173 P HA -0.168 nan 4.420 nan 0.000 0.217 173 P C 1.347 178.643 177.300 -0.007 0.000 1.148 173 P CA 1.089 64.189 63.100 -0.001 0.000 0.834 173 P CB -0.050 31.635 31.700 -0.026 0.000 0.783 174 I N -1.434 119.099 120.570 -0.063 0.000 2.233 174 I HA -0.127 4.042 4.170 -0.002 0.000 0.243 174 I C 2.213 178.239 176.117 -0.151 0.000 1.093 174 I CA 1.395 62.620 61.300 -0.124 0.000 1.380 174 I CB -1.333 36.579 38.000 -0.146 0.000 1.067 174 I HN -0.137 nan 8.210 nan 0.000 0.413 175 V N 0.535 120.372 119.914 -0.129 0.000 2.407 175 V HA -0.285 3.834 4.120 -0.002 0.000 0.248 175 V C 2.557 178.632 176.094 -0.033 0.000 1.055 175 V CA 1.722 63.936 62.300 -0.143 0.000 1.049 175 V CB -1.099 30.659 31.823 -0.109 0.000 0.662 175 V HN 0.496 nan 8.190 nan 0.000 0.455 176 H N -0.290 118.741 119.070 -0.065 0.000 2.387 176 H HA -0.130 4.425 4.556 -0.002 0.000 0.299 176 H C 2.232 177.588 175.328 0.046 0.000 1.099 176 H CA 1.876 57.923 56.048 -0.002 0.000 1.315 176 H CB 0.341 30.114 29.762 0.018 0.000 1.380 176 H HN 0.308 nan 8.280 nan 0.000 0.513 177 V N 1.128 121.025 119.914 -0.028 0.000 2.379 177 V HA -0.230 3.889 4.120 -0.002 0.000 0.245 177 V C 2.820 178.939 176.094 0.042 0.000 1.044 177 V CA 1.144 63.437 62.300 -0.013 0.000 1.036 177 V CB -0.454 31.341 31.823 -0.045 0.000 0.664 177 V HN 0.331 nan 8.190 nan 0.000 0.453 178 L N -0.402 120.804 121.223 -0.028 0.000 1.989 178 L HA -0.177 4.162 4.340 -0.002 0.000 0.211 178 L C 2.485 179.441 176.870 0.144 0.000 1.071 178 L CA 1.407 56.276 54.840 0.049 0.000 0.749 178 L CB -0.796 41.121 42.059 -0.238 0.000 0.890 178 L HN 0.195 nan 8.230 nan 0.000 0.431 179 V N -0.408 119.522 119.914 0.026 0.000 2.237 179 V HA -0.282 3.837 4.120 -0.002 0.000 0.245 179 V C 2.556 178.640 176.094 -0.015 0.000 1.046 179 V CA 1.781 64.093 62.300 0.020 0.000 1.007 179 V CB -0.547 31.283 31.823 0.012 0.000 0.638 179 V HN 0.309 nan 8.190 nan 0.000 0.445 180 K N 0.312 120.661 120.400 -0.085 0.000 2.057 180 K HA -0.102 4.217 4.320 -0.002 0.000 0.207 180 K C 1.866 178.403 176.600 -0.104 0.000 1.049 180 K CA 1.048 57.256 56.287 -0.132 0.000 0.931 180 K CB -0.458 31.884 32.500 -0.264 0.000 0.714 180 K HN 0.385 nan 8.250 nan 0.000 0.440 181 E N -0.119 120.065 120.200 -0.026 0.000 2.482 181 E HA -0.003 4.346 4.350 -0.002 0.000 0.200 181 E C 0.848 177.244 176.600 -0.340 0.000 1.147 181 E CA 0.732 57.074 56.400 -0.097 0.000 0.912 181 E CB -0.282 29.505 29.700 0.145 0.000 0.938 181 E HN 0.493 nan 8.360 nan 0.000 0.519 182 G N 0.684 109.366 108.800 -0.197 0.000 2.189 182 G HA2 -0.367 3.591 3.960 -0.002 0.000 0.267 182 G HA3 -0.367 3.591 3.960 -0.002 0.000 0.267 182 G C 0.851 175.644 174.900 -0.178 0.000 0.975 182 G CA 0.571 45.548 45.100 -0.205 0.000 0.644 182 G HN 0.343 nan 8.290 nan 0.000 0.537 183 F N 1.322 121.272 119.950 -0.001 0.000 2.134 183 F HA 0.301 4.827 4.527 -0.002 0.000 0.299 183 F C 2.209 178.060 175.800 0.085 0.000 1.097 183 F CA 2.190 60.216 58.000 0.043 0.000 1.264 183 F CB -0.676 38.352 39.000 0.046 0.000 1.001 183 F HN 1.132 nan 8.300 nan 0.000 0.479 184 G N -0.033 108.911 108.800 0.239 0.000 2.750 184 G HA2 -0.060 3.898 3.960 -0.002 0.000 0.686 184 G HA3 -0.060 3.898 3.960 -0.002 0.000 0.686 184 G C -1.202 173.838 174.900 0.234 0.000 1.395 184 G CA -0.586 44.617 45.100 0.172 0.000 0.918 184 G HN 0.232 nan 8.290 nan 0.000 0.594 185 V N 3.170 123.182 119.914 0.163 0.000 2.376 185 V HA 0.399 4.518 4.120 -0.002 0.000 0.287 185 V C 1.176 177.370 176.094 0.167 0.000 1.015 185 V CA 0.247 62.669 62.300 0.203 0.000 0.834 185 V CB 1.278 33.136 31.823 0.060 0.000 1.001 185 V HN 0.995 nan 8.190 nan 0.000 0.428 186 Q N 2.968 122.885 119.800 0.195 0.000 2.061 186 Q HA 0.061 4.399 4.340 -0.002 0.000 0.195 186 Q C 0.431 176.500 176.000 0.115 0.000 0.967 186 Q CA 1.454 57.336 55.803 0.130 0.000 0.829 186 Q CB 0.599 29.408 28.738 0.118 0.000 0.900 186 Q HN 0.883 nan 8.270 nan 0.000 0.450 187 T N -2.186 112.452 114.554 0.140 0.000 2.956 187 T HA 0.730 5.079 4.350 -0.002 0.000 0.312 187 T C -0.563 174.220 174.700 0.140 0.000 1.151 187 T CA -0.524 61.644 62.100 0.113 0.000 1.024 187 T CB 1.869 70.792 68.868 0.091 0.000 1.140 187 T HN 0.251 nan 8.240 nan 0.000 0.473 188 G N 1.164 110.026 108.800 0.103 0.000 2.759 188 G HA2 0.626 4.584 3.960 -0.002 0.000 0.297 188 G HA3 0.626 4.584 3.960 -0.002 0.000 0.297 188 G C -1.862 173.069 174.900 0.052 0.000 1.434 188 G CA -0.884 44.278 45.100 0.103 0.000 0.980 188 G HN 0.844 nan 8.290 nan 0.000 0.531 189 L N 1.443 122.689 121.223 0.037 0.000 2.362 189 L HA 0.740 5.078 4.340 -0.002 0.000 0.275 189 L C -0.137 176.744 176.870 0.019 0.000 0.998 189 L CA -0.975 53.880 54.840 0.025 0.000 0.820 189 L CB 2.268 44.344 42.059 0.028 0.000 1.270 189 L HN 0.771 nan 8.230 nan 0.000 0.415 190 M N 1.254 120.862 119.600 0.014 0.000 2.395 190 M HA 0.681 5.160 4.480 -0.002 0.000 0.307 190 M C -0.974 175.343 176.300 0.029 0.000 1.091 190 M CA -0.063 55.245 55.300 0.013 0.000 0.919 190 M CB 2.162 34.757 32.600 -0.008 0.000 1.662 190 M HN 0.238 nan 8.290 nan 0.000 0.440 191 T N 1.612 116.197 114.554 0.051 0.000 2.829 191 T HA 0.633 4.982 4.350 -0.002 0.000 0.280 191 T C -0.976 173.787 174.700 0.104 0.000 0.999 191 T CA -0.549 61.614 62.100 0.104 0.000 0.983 191 T CB 1.637 70.615 68.868 0.183 0.000 0.968 191 T HN 0.797 nan 8.240 nan 0.000 0.446 192 T N 3.250 117.887 114.554 0.139 0.000 2.815 192 T HA 0.525 4.874 4.350 -0.002 0.000 0.289 192 T C -0.480 174.343 174.700 0.205 0.000 1.000 192 T CA -0.650 61.546 62.100 0.159 0.000 0.958 192 T CB -0.098 68.897 68.868 0.211 0.000 0.944 192 T HN 0.333 nan 8.240 nan 0.000 0.442 193 I N 6.781 127.429 120.570 0.130 0.000 2.329 193 I HA 0.268 4.437 4.170 -0.002 0.000 0.295 193 I C 0.711 176.884 176.117 0.093 0.000 1.109 193 I CA -0.162 61.212 61.300 0.123 0.000 1.297 193 I CB -0.010 37.990 38.000 0.001 0.000 1.433 193 I HN 0.550 nan 8.210 nan 0.000 0.509 194 H N 5.140 124.239 119.070 0.048 0.000 2.529 194 H HA 0.518 5.072 4.556 -0.002 0.000 0.348 194 H C -0.306 175.006 175.328 -0.027 0.000 1.152 194 H CA -0.577 55.463 56.048 -0.014 0.000 1.202 194 H CB 1.894 31.669 29.762 0.021 0.000 1.562 194 H HN 0.580 nan 8.280 nan 0.000 0.515 195 S N 3.628 119.277 115.700 -0.085 0.000 2.610 195 S HA 0.210 4.679 4.470 -0.002 0.000 0.273 195 S C -0.159 174.500 174.600 0.098 0.000 1.274 195 S CA -0.789 57.351 58.200 -0.100 0.000 1.023 195 S CB 0.433 63.442 63.200 -0.319 0.000 0.962 195 S HN 0.513 nan 8.310 nan 0.000 0.523 196 Y N 0.578 120.949 120.300 0.118 0.000 2.546 196 Y HA 0.492 5.041 4.550 -0.002 0.000 0.351 196 Y C 0.639 176.592 175.900 0.089 0.000 1.266 196 Y CA -0.378 57.779 58.100 0.095 0.000 1.487 196 Y CB -0.548 37.943 38.460 0.053 0.000 1.365 196 Y HN 0.902 nan 8.280 nan 0.000 0.642 197 T N -2.650 112.093 114.554 0.315 0.000 2.804 197 T HA 0.664 5.013 4.350 -0.002 0.000 0.290 197 T C 0.838 175.625 174.700 0.146 0.000 1.099 197 T CA -0.674 61.545 62.100 0.199 0.000 1.011 197 T CB 1.249 70.186 68.868 0.113 0.000 1.291 197 T HN 0.921 nan 8.240 nan 0.000 0.523 198 A N 0.525 123.401 122.820 0.093 0.000 2.131 198 A HA 0.000 4.319 4.320 -0.002 0.000 0.220 198 A C 2.193 179.795 177.584 0.030 0.000 1.158 198 A CA 2.084 54.154 52.037 0.056 0.000 0.665 198 A CB -1.633 17.389 19.000 0.036 0.000 0.795 198 A HN 1.085 nan 8.150 nan 0.000 0.460 199 T N -2.377 112.192 114.554 0.026 0.000 3.067 199 T HA 0.072 4.421 4.350 -0.002 0.000 0.261 199 T C 0.976 175.681 174.700 0.008 0.000 1.110 199 T CA 0.381 62.486 62.100 0.008 0.000 1.113 199 T CB -0.147 68.719 68.868 -0.004 0.000 0.917 199 T HN 0.623 nan 8.240 nan 0.000 0.499 200 Q N 0.756 120.566 119.800 0.017 0.000 2.272 200 Q HA 0.557 4.896 4.340 -0.002 0.000 0.192 200 Q C -0.842 175.142 176.000 -0.028 0.000 1.059 200 Q CA -0.681 55.122 55.803 0.001 0.000 1.084 200 Q CB 0.582 29.327 28.738 0.013 0.000 1.139 200 Q HN 0.103 nan 8.270 nan 0.000 0.593 201 K N -0.135 120.236 120.400 -0.048 0.000 2.259 201 K HA 0.200 4.519 4.320 -0.002 0.000 0.249 201 K C 0.685 177.224 176.600 -0.103 0.000 0.942 201 K CA -0.268 55.982 56.287 -0.061 0.000 0.816 201 K CB 1.509 33.983 32.500 -0.042 0.000 1.155 201 K HN 0.692 nan 8.250 nan 0.000 0.428 202 T N -2.119 112.376 114.554 -0.097 0.000 2.737 202 T HA -0.037 4.312 4.350 -0.002 0.000 0.265 202 T C 0.980 175.625 174.700 -0.090 0.000 1.038 202 T CA 1.024 63.055 62.100 -0.116 0.000 1.144 202 T CB -0.383 68.436 68.868 -0.081 0.000 0.866 202 T HN 0.358 nan 8.240 nan 0.000 0.434 203 V N -1.274 118.603 119.914 -0.063 0.000 3.001 203 V HA 0.576 4.694 4.120 -0.002 0.000 0.314 203 V C -1.299 174.770 176.094 -0.042 0.000 1.099 203 V CA -1.609 60.663 62.300 -0.048 0.000 0.989 203 V CB 1.557 33.357 31.823 -0.039 0.000 1.040 203 V HN 0.039 nan 8.190 nan 0.000 0.434 204 D N 1.905 122.284 120.400 -0.036 0.000 2.752 204 D HA 0.429 5.068 4.640 -0.002 0.000 0.225 204 D C 0.436 176.711 176.300 -0.041 0.000 1.104 204 D CA 1.950 55.928 54.000 -0.036 0.000 0.832 204 D CB 0.674 41.453 40.800 -0.035 0.000 1.161 204 D HN 1.177 nan 8.370 nan 0.000 0.505 205 G N 0.205 108.979 108.800 -0.042 0.000 2.870 205 G HA2 0.503 4.461 3.960 -0.002 0.000 0.299 205 G HA3 0.503 4.461 3.960 -0.002 0.000 0.299 205 G C -0.993 173.875 174.900 -0.054 0.000 1.324 205 G CA -0.644 44.429 45.100 -0.045 0.000 0.808 205 G HN 0.337 nan 8.290 nan 0.000 0.535 206 V N 0.524 120.408 119.914 -0.049 0.000 2.583 206 V HA 0.575 4.694 4.120 -0.002 0.000 0.287 206 V C 0.573 176.651 176.094 -0.027 0.000 1.051 206 V CA 0.198 62.465 62.300 -0.054 0.000 1.010 206 V CB 1.208 33.005 31.823 -0.044 0.000 0.988 206 V HN 0.763 nan 8.190 nan 0.000 0.478 207 S N 2.246 117.935 115.700 -0.017 0.000 2.787 207 S HA 0.111 4.580 4.470 -0.002 0.000 0.140 207 S C 0.573 175.243 174.600 0.117 0.000 1.240 207 S CA 0.085 58.310 58.200 0.041 0.000 1.163 207 S CB 0.687 63.917 63.200 0.050 0.000 1.652 207 S HN 0.853 nan 8.310 nan 0.000 0.443 208 V N 0.865 120.840 119.914 0.102 0.000 2.688 208 V HA 0.034 4.153 4.120 -0.002 0.000 0.256 208 V C 2.011 178.272 176.094 0.279 0.000 1.084 208 V CA 1.213 63.640 62.300 0.212 0.000 1.103 208 V CB -0.500 31.400 31.823 0.128 0.000 0.688 208 V HN 0.457 nan 8.190 nan 0.000 0.480 209 K N 0.460 120.956 120.400 0.160 0.000 2.365 209 K HA 0.131 4.449 4.320 -0.002 0.000 0.197 209 K C 0.277 176.928 176.600 0.086 0.000 1.042 209 K CA 0.900 57.244 56.287 0.095 0.000 0.987 209 K CB -0.002 32.527 32.500 0.048 0.000 0.779 209 K HN 0.698 nan 8.250 nan 0.000 0.484 210 D N -1.091 119.406 120.400 0.161 0.000 2.634 210 D HA 0.043 4.682 4.640 -0.002 0.000 0.236 210 D C 0.250 176.702 176.300 0.253 0.000 1.323 210 D CA -0.359 53.718 54.000 0.129 0.000 0.884 210 D CB -0.220 40.612 40.800 0.052 0.000 1.496 210 D HN -0.231 nan 8.370 nan 0.000 0.525 211 W N 2.216 123.506 121.300 -0.017 0.000 2.290 211 W HA -0.197 4.463 4.660 -0.001 0.000 0.318 211 W C 2.048 178.560 176.519 -0.012 0.000 1.248 211 W CA 1.121 58.458 57.345 -0.013 0.000 1.263 211 W CB -0.653 28.800 29.460 -0.011 0.000 1.147 211 W HN 0.424 nan 8.180 nan 0.000 0.494 212 R N -1.022 119.614 120.500 0.226 0.000 2.092 212 R HA -0.014 4.325 4.340 -0.002 0.000 0.231 212 R C 2.452 178.801 176.300 0.082 0.000 1.119 212 R CA 1.327 57.501 56.100 0.124 0.000 0.970 212 R CB -1.283 29.065 30.300 0.079 0.000 0.864 212 R HN 0.257 nan 8.270 nan 0.000 0.440 213 G N 0.635 109.480 108.800 0.075 0.000 2.535 213 G HA2 -0.145 3.813 3.960 -0.002 0.000 0.218 213 G HA3 -0.145 3.813 3.960 -0.002 0.000 0.218 213 G C 0.874 175.797 174.900 0.037 0.000 1.122 213 G CA 0.655 45.782 45.100 0.046 0.000 0.769 213 G HN 0.413 nan 8.290 nan 0.000 0.549 214 G N 0.146 108.974 108.800 0.046 0.000 4.294 214 G HA2 0.484 4.442 3.960 -0.002 0.000 0.301 214 G HA3 0.484 4.442 3.960 -0.002 0.000 0.301 214 G C 0.028 174.927 174.900 -0.001 0.000 1.321 214 G CA -0.583 44.525 45.100 0.013 0.000 1.190 214 G HN 0.079 nan 8.290 nan 0.000 0.600 215 R N 0.167 120.670 120.500 0.006 0.000 2.744 215 R HA 0.546 4.884 4.340 -0.002 0.000 0.279 215 R C -0.052 176.240 176.300 -0.013 0.000 0.977 215 R CA -1.048 55.052 56.100 -0.000 0.000 0.906 215 R CB 1.412 31.725 30.300 0.021 0.000 1.197 215 R HN 0.180 nan 8.270 nan 0.000 0.463 216 A N 1.835 124.640 122.820 -0.024 0.000 2.550 216 A HA 0.056 4.375 4.320 -0.002 0.000 0.273 216 A C 1.424 178.980 177.584 -0.046 0.000 1.017 216 A CA 1.033 53.044 52.037 -0.043 0.000 0.910 216 A CB -0.368 18.613 19.000 -0.032 0.000 0.891 216 A HN 0.861 nan 8.150 nan 0.000 0.507 217 A N 3.463 126.224 122.820 -0.100 0.000 1.898 217 A HA 0.176 4.495 4.320 -0.002 0.000 0.216 217 A C 2.223 179.746 177.584 -0.102 0.000 1.181 217 A CA 1.811 53.779 52.037 -0.115 0.000 0.620 217 A CB -0.569 18.283 19.000 -0.246 0.000 0.819 217 A HN 1.851 nan 8.150 nan 0.000 0.442 218 A N -0.477 122.218 122.820 -0.207 0.000 2.235 218 A HA 0.319 4.638 4.320 -0.002 0.000 0.208 218 A C 1.406 179.011 177.584 0.035 0.000 1.172 218 A CA 1.292 53.292 52.037 -0.062 0.000 0.786 218 A CB -0.570 18.353 19.000 -0.127 0.000 0.804 218 A HN 1.259 nan 8.150 nan 0.000 0.479 219 V N -4.688 115.238 119.914 0.020 0.000 3.329 219 V HA 0.398 4.517 4.120 -0.002 0.000 0.317 219 V C -0.474 175.645 176.094 0.041 0.000 1.495 219 V CA -0.638 61.681 62.300 0.031 0.000 1.105 219 V CB -0.645 31.185 31.823 0.011 0.000 0.985 219 V HN 0.289 nan 8.190 nan 0.000 0.475 220 N N 0.501 119.235 118.700 0.056 0.000 2.571 220 N HA 0.644 5.383 4.740 -0.002 0.000 0.273 220 N C -1.343 174.224 175.510 0.096 0.000 1.340 220 N CA -0.500 52.589 53.050 0.066 0.000 0.789 220 N CB 2.772 41.294 38.487 0.057 0.000 1.514 220 N HN 0.156 nan 8.380 nan 0.000 0.499 221 I N 2.096 122.730 120.570 0.106 0.000 2.388 221 I HA 0.317 4.486 4.170 -0.002 0.000 0.281 221 I C -0.574 175.656 176.117 0.187 0.000 1.046 221 I CA -0.525 60.866 61.300 0.151 0.000 1.187 221 I CB 0.542 38.617 38.000 0.125 0.000 1.351 221 I HN 0.258 nan 8.210 nan 0.000 0.472 222 I N 8.833 129.505 120.570 0.170 0.000 2.342 222 I HA 0.313 4.482 4.170 -0.002 0.000 0.291 222 I C -2.200 173.972 176.117 0.092 0.000 1.010 222 I CA -1.780 59.595 61.300 0.124 0.000 1.308 222 I CB 0.568 38.617 38.000 0.082 0.000 1.400 222 I HN 0.246 nan 8.210 nan 0.000 0.488 223 P HA 0.363 nan 4.420 nan 0.000 0.277 223 P C -0.911 176.265 177.300 -0.206 0.000 1.240 223 P CA -0.581 62.362 63.100 -0.262 0.000 0.798 223 P CB 1.199 32.781 31.700 -0.196 0.000 0.979 224 S N -0.090 115.434 115.700 -0.294 0.000 2.542 224 S HA 0.503 4.972 4.470 -0.002 0.000 0.276 224 S C -0.666 173.821 174.600 -0.188 0.000 1.148 224 S CA -0.564 57.528 58.200 -0.180 0.000 0.886 224 S CB 0.412 63.536 63.200 -0.126 0.000 1.109 224 S HN 0.519 nan 8.310 nan 0.000 0.458 225 T N 0.827 115.301 114.554 -0.134 0.000 2.788 225 T HA 0.715 5.063 4.350 -0.002 0.000 0.287 225 T C 0.233 174.877 174.700 -0.094 0.000 1.007 225 T CA -0.279 61.754 62.100 -0.112 0.000 1.005 225 T CB 1.354 70.170 68.868 -0.087 0.000 1.012 225 T HN 0.867 nan 8.240 nan 0.000 0.530 226 T N -1.495 113.016 114.554 -0.072 0.000 2.957 226 T HA 0.565 4.914 4.350 -0.002 0.000 0.336 226 T C 0.529 175.206 174.700 -0.039 0.000 1.462 226 T CA -0.142 61.924 62.100 -0.056 0.000 1.073 226 T CB 1.100 69.937 68.868 -0.051 0.000 1.319 226 T HN 0.985 nan 8.240 nan 0.000 0.485 227 G N 0.869 109.650 108.800 -0.031 0.000 3.393 227 G HA2 0.475 4.434 3.960 -0.002 0.000 0.255 227 G HA3 0.475 4.434 3.960 -0.002 0.000 0.255 227 G C 1.341 176.233 174.900 -0.014 0.000 1.097 227 G CA 0.619 45.707 45.100 -0.021 0.000 0.780 227 G HN 0.982 nan 8.290 nan 0.000 0.540 228 A N 1.079 123.890 122.820 -0.014 0.000 1.930 228 A HA 0.305 4.623 4.320 -0.002 0.000 0.217 228 A C 2.666 180.240 177.584 -0.017 0.000 1.175 228 A CA 2.003 54.033 52.037 -0.011 0.000 0.627 228 A CB -0.439 18.558 19.000 -0.005 0.000 0.815 228 A HN 0.646 nan 8.150 nan 0.000 0.443 229 A N -0.534 122.275 122.820 -0.018 0.000 2.014 229 A HA -0.067 4.251 4.320 -0.002 0.000 0.218 229 A C 2.080 179.656 177.584 -0.014 0.000 1.163 229 A CA 1.778 53.803 52.037 -0.020 0.000 0.652 229 A CB -0.309 18.682 19.000 -0.015 0.000 0.808 229 A HN 0.533 nan 8.150 nan 0.000 0.449 230 K N -0.441 119.953 120.400 -0.011 0.000 2.243 230 K HA 0.167 4.486 4.320 -0.002 0.000 0.201 230 K C 1.930 178.527 176.600 -0.004 0.000 1.051 230 K CA 0.831 57.114 56.287 -0.006 0.000 0.970 230 K CB -0.194 32.303 32.500 -0.006 0.000 0.755 230 K HN 0.322 nan 8.250 nan 0.000 0.465 231 A N 0.636 123.453 122.820 -0.006 0.000 2.015 231 A HA -0.045 4.274 4.320 -0.002 0.000 0.219 231 A C 2.031 179.612 177.584 -0.006 0.000 1.163 231 A CA 0.937 52.972 52.037 -0.003 0.000 0.646 231 A CB -0.397 18.603 19.000 -0.000 0.000 0.806 231 A HN 0.140 nan 8.150 nan 0.000 0.448 232 V N 0.104 120.011 119.914 -0.011 0.000 2.453 232 V HA -0.259 3.860 4.120 -0.002 0.000 0.252 232 V C 2.740 178.830 176.094 -0.006 0.000 1.068 232 V CA 1.938 64.229 62.300 -0.015 0.000 1.070 232 V CB -1.317 30.492 31.823 -0.023 0.000 0.664 232 V HN 0.628 nan 8.190 nan 0.000 0.461 233 G N -1.069 107.730 108.800 -0.001 0.000 2.462 233 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.220 233 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.220 233 G C 1.533 176.437 174.900 0.008 0.000 1.121 233 G CA 0.868 45.972 45.100 0.006 0.000 0.758 233 G HN 0.483 nan 8.290 nan 0.000 0.559 234 M N -0.211 119.392 119.600 0.004 0.000 2.506 234 M HA 0.095 4.574 4.480 -0.002 0.000 0.260 234 M C 1.983 178.282 176.300 -0.001 0.000 1.104 234 M CA 0.480 55.783 55.300 0.005 0.000 1.112 234 M CB 0.541 33.144 32.600 0.004 0.000 1.401 234 M HN 0.123 nan 8.290 nan 0.000 0.473 235 V N -0.725 119.185 119.914 -0.007 0.000 3.523 235 V HA 0.147 4.266 4.120 -0.002 0.000 0.255 235 V C 0.877 176.964 176.094 -0.012 0.000 1.226 235 V CA 0.723 63.011 62.300 -0.020 0.000 1.092 235 V CB 0.570 32.371 31.823 -0.037 0.000 0.817 235 V HN 0.294 nan 8.190 nan 0.000 0.458 236 I N 0.615 121.189 120.570 0.006 0.000 2.871 236 I HA 0.240 4.408 4.170 -0.002 0.000 0.284 236 I C -2.062 174.072 176.117 0.028 0.000 1.390 236 I CA -1.339 59.980 61.300 0.032 0.000 0.958 236 I CB 1.838 39.868 38.000 0.049 0.000 1.618 236 I HN 0.057 nan 8.210 nan 0.000 0.595 237 P HA -0.225 nan 4.420 nan 0.000 0.218 237 P C 1.540 178.855 177.300 0.026 0.000 1.150 237 P CA 1.544 64.658 63.100 0.024 0.000 0.841 237 P CB 0.148 31.863 31.700 0.024 0.000 0.784 238 S N -1.249 114.469 115.700 0.031 0.000 2.440 238 S HA -0.181 4.287 4.470 -0.002 0.000 0.240 238 S C 1.713 176.331 174.600 0.030 0.000 1.014 238 S CA 1.937 60.156 58.200 0.031 0.000 0.980 238 S CB -1.664 61.557 63.200 0.035 0.000 0.775 238 S HN 0.417 nan 8.310 nan 0.000 0.499 239 T N -1.571 112.999 114.554 0.027 0.000 3.086 239 T HA 0.191 4.540 4.350 -0.002 0.000 0.250 239 T C 0.462 175.174 174.700 0.021 0.000 1.074 239 T CA -0.263 61.851 62.100 0.023 0.000 0.988 239 T CB -0.290 68.586 68.868 0.013 0.000 0.988 239 T HN 0.175 nan 8.240 nan 0.000 0.530 240 Q N 2.362 122.174 119.800 0.020 0.000 2.751 240 Q HA 0.270 4.609 4.340 -0.002 0.000 0.338 240 Q C 1.297 177.308 176.000 0.018 0.000 1.085 240 Q CA 1.053 56.866 55.803 0.018 0.000 1.123 240 Q CB -1.026 27.723 28.738 0.018 0.000 0.975 240 Q HN 0.707 nan 8.270 nan 0.000 0.399 241 G N 4.271 113.080 108.800 0.016 0.000 2.198 241 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.260 241 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.260 241 G C 0.229 175.142 174.900 0.022 0.000 1.025 241 G CA 0.639 45.749 45.100 0.016 0.000 0.769 241 G HN 0.679 nan 8.290 nan 0.000 0.507 242 K N -1.121 119.293 120.400 0.024 0.000 2.438 242 K HA 0.503 4.822 4.320 -0.002 0.000 0.206 242 K C 0.410 177.030 176.600 0.034 0.000 1.081 242 K CA 0.047 56.355 56.287 0.034 0.000 1.053 242 K CB 0.978 33.502 32.500 0.041 0.000 0.908 242 K HN 0.385 nan 8.250 nan 0.000 0.556 243 L N -0.130 121.106 121.223 0.021 0.000 2.466 243 L HA 0.505 4.844 4.340 -0.002 0.000 0.258 243 L C -0.641 176.233 176.870 0.007 0.000 0.973 243 L CA -0.714 54.135 54.840 0.015 0.000 0.826 243 L CB 2.530 44.590 42.059 0.001 0.000 1.372 243 L HN -0.140 nan 8.230 nan 0.000 0.409 244 T N 0.246 114.803 114.554 0.006 0.000 2.686 244 T HA 0.787 5.136 4.350 -0.002 0.000 0.308 244 T C -1.300 173.399 174.700 -0.001 0.000 1.667 244 T CA 0.193 62.292 62.100 -0.001 0.000 0.987 244 T CB 1.963 70.831 68.868 -0.001 0.000 1.652 244 T HN 1.093 nan 8.240 nan 0.000 0.496 245 G N 0.901 109.695 108.800 -0.010 0.000 2.342 245 G HA2 0.556 4.515 3.960 -0.002 0.000 0.297 245 G HA3 0.556 4.515 3.960 -0.002 0.000 0.297 245 G C -1.163 173.716 174.900 -0.034 0.000 1.313 245 G CA -0.146 44.947 45.100 -0.011 0.000 0.830 245 G HN 1.000 nan 8.290 nan 0.000 0.506 246 M N -1.231 118.340 119.600 -0.047 0.000 2.792 246 M HA 0.911 5.390 4.480 -0.002 0.000 0.290 246 M C -0.223 176.011 176.300 -0.110 0.000 1.155 246 M CA -0.962 54.268 55.300 -0.117 0.000 0.781 246 M CB 1.831 34.303 32.600 -0.213 0.000 1.741 246 M HN 0.879 nan 8.290 nan 0.000 0.473 247 S N -0.742 114.831 115.700 -0.212 0.000 2.570 247 S HA 0.806 5.275 4.470 -0.002 0.000 0.286 247 S C -2.031 172.387 174.600 -0.303 0.000 1.099 247 S CA -0.582 57.542 58.200 -0.127 0.000 0.913 247 S CB 1.401 64.552 63.200 -0.081 0.000 1.085 247 S HN 0.541 nan 8.310 nan 0.000 0.480 248 F N 3.001 122.980 119.950 0.047 0.000 2.577 248 F HA 0.491 5.016 4.527 -0.003 0.000 0.344 248 F C 0.229 176.071 175.800 0.070 0.000 1.145 248 F CA -0.721 57.306 58.000 0.045 0.000 0.996 248 F CB 1.444 40.464 39.000 0.032 0.000 1.248 248 F HN 0.366 nan 8.300 nan 0.000 0.447 249 R N 3.323 123.949 120.500 0.210 0.000 2.242 249 R HA 0.445 4.784 4.340 -0.002 0.000 0.334 249 R C -0.299 176.125 176.300 0.205 0.000 1.071 249 R CA -0.288 55.930 56.100 0.196 0.000 0.922 249 R CB 0.643 31.030 30.300 0.146 0.000 1.023 249 R HN 0.469 nan 8.270 nan 0.000 0.458 250 V N 1.109 121.132 119.914 0.182 0.000 3.193 250 V HA 0.590 4.708 4.120 -0.002 0.000 0.320 250 V C -2.240 173.967 176.094 0.188 0.000 1.112 250 V CA -2.846 59.546 62.300 0.153 0.000 1.026 250 V CB 1.776 33.656 31.823 0.095 0.000 1.128 250 V HN 0.414 nan 8.190 nan 0.000 0.452 251 P HA 0.259 nan 4.420 nan 0.000 0.241 251 P C -0.543 176.833 177.300 0.127 0.000 1.760 251 P CA 0.482 63.751 63.100 0.283 0.000 1.081 251 P CB -0.596 31.220 31.700 0.194 0.000 1.975 252 T N -1.414 113.022 114.554 -0.198 0.000 2.956 252 T HA 0.372 4.720 4.350 -0.002 0.000 0.312 252 T C -2.507 171.629 174.700 -0.939 0.000 1.151 252 T CA -2.126 59.756 62.100 -0.363 0.000 1.024 252 T CB 2.347 71.096 68.868 -0.199 0.000 1.140 252 T HN -0.150 nan 8.240 nan 0.000 0.473 253 P HA 0.151 nan 4.420 nan 0.000 0.225 253 P C -0.142 176.939 177.300 -0.365 0.000 1.156 253 P CA 0.982 63.746 63.100 -0.560 0.000 0.787 253 P CB 0.152 31.747 31.700 -0.174 0.000 0.802 254 D N -2.119 118.096 120.400 -0.310 0.000 2.683 254 D HA 0.384 5.023 4.640 -0.002 0.000 0.246 254 D C -1.666 174.506 176.300 -0.215 0.000 1.238 254 D CA -0.424 53.436 54.000 -0.234 0.000 0.759 254 D CB 1.432 42.121 40.800 -0.184 0.000 1.349 254 D HN -0.238 nan 8.370 nan 0.000 0.426 255 V N 0.659 120.430 119.914 -0.240 0.000 3.199 255 V HA 0.151 4.269 4.120 -0.002 0.000 0.462 255 V C -0.682 175.201 176.094 -0.350 0.000 0.682 255 V CA -0.046 62.119 62.300 -0.225 0.000 2.001 255 V CB -0.705 31.074 31.823 -0.074 0.000 2.468 255 V HN 0.705 nan 8.190 nan 0.000 0.496 256 S N 2.065 117.423 115.700 -0.569 0.000 2.651 256 S HA 0.932 5.401 4.470 -0.002 0.000 0.279 256 S C -0.741 173.661 174.600 -0.330 0.000 1.148 256 S CA -0.288 57.541 58.200 -0.619 0.000 0.837 256 S CB 2.552 65.058 63.200 -1.156 0.000 1.138 256 S HN 1.778 nan 8.310 nan 0.000 0.478 257 V N 1.365 121.191 119.914 -0.146 0.000 2.808 257 V HA 0.658 4.776 4.120 -0.002 0.000 0.308 257 V C -1.281 174.775 176.094 -0.065 0.000 1.099 257 V CA -0.470 61.689 62.300 -0.236 0.000 0.920 257 V CB 1.913 33.059 31.823 -1.128 0.000 1.014 257 V HN 0.719 nan 8.190 nan 0.000 0.425 258 V N 4.599 124.470 119.914 -0.071 0.000 2.567 258 V HA 0.505 4.624 4.120 -0.002 0.000 0.289 258 V C -0.375 175.650 176.094 -0.115 0.000 1.049 258 V CA -0.168 62.091 62.300 -0.067 0.000 0.969 258 V CB 1.760 33.520 31.823 -0.104 0.000 0.995 258 V HN 0.969 nan 8.190 nan 0.000 0.471 259 D N 3.761 124.125 120.400 -0.060 0.000 2.400 259 D HA 0.252 4.890 4.640 -0.002 0.000 0.272 259 D C -0.858 175.436 176.300 -0.011 0.000 1.220 259 D CA -0.435 53.536 54.000 -0.048 0.000 0.897 259 D CB 0.976 41.750 40.800 -0.043 0.000 1.134 259 D HN 0.344 nan 8.370 nan 0.000 0.507 260 L N 2.393 123.614 121.223 -0.003 0.000 2.290 260 L HA 0.535 4.874 4.340 -0.002 0.000 0.284 260 L C -0.554 176.361 176.870 0.076 0.000 1.078 260 L CA 0.313 55.166 54.840 0.021 0.000 0.815 260 L CB 1.374 43.423 42.059 -0.016 0.000 1.162 260 L HN 0.133 nan 8.230 nan 0.000 0.435 261 T N 6.930 121.508 114.554 0.040 0.000 2.786 261 T HA 0.660 5.008 4.350 -0.002 0.000 0.283 261 T C -0.863 173.830 174.700 -0.013 0.000 0.992 261 T CA -0.084 61.975 62.100 -0.068 0.000 0.954 261 T CB 0.448 69.192 68.868 -0.207 0.000 0.934 261 T HN 0.485 nan 8.240 nan 0.000 0.440 262 F N 0.127 119.921 119.950 -0.259 0.000 2.662 262 F HA 0.795 5.321 4.527 -0.002 0.000 0.312 262 F C -0.556 175.170 175.800 -0.125 0.000 1.113 262 F CA -1.308 56.594 58.000 -0.163 0.000 0.951 262 F CB 0.882 39.847 39.000 -0.059 0.000 1.344 262 F HN 0.428 nan 8.300 nan 0.000 0.462 263 T N 0.640 115.079 114.554 -0.192 0.000 2.779 263 T HA 0.833 5.182 4.350 -0.002 0.000 0.280 263 T C -0.207 174.516 174.700 0.038 0.000 0.987 263 T CA -0.288 61.712 62.100 -0.168 0.000 0.966 263 T CB 1.033 69.927 68.868 0.044 0.000 0.933 263 T HN 1.177 nan 8.240 nan 0.000 0.442 264 A N 2.547 125.383 122.820 0.026 0.000 2.351 264 A HA 0.715 5.033 4.320 -0.002 0.000 0.257 264 A C 1.728 179.438 177.584 0.210 0.000 1.087 264 A CA -0.246 51.958 52.037 0.279 0.000 0.798 264 A CB -0.233 18.966 19.000 0.331 0.000 1.033 264 A HN 1.404 nan 8.150 nan 0.000 0.488 265 A N 1.664 124.613 122.820 0.216 0.000 1.933 265 A HA 0.017 4.336 4.320 -0.002 0.000 0.218 265 A C 1.339 178.991 177.584 0.115 0.000 1.175 265 A CA 1.788 53.910 52.037 0.142 0.000 0.628 265 A CB -0.270 18.802 19.000 0.120 0.000 0.814 265 A HN 0.958 nan 8.150 nan 0.000 0.444 266 R N -1.295 119.286 120.500 0.135 0.000 2.922 266 R HA 0.521 4.860 4.340 -0.002 0.000 0.256 266 R C -1.845 174.541 176.300 0.143 0.000 1.138 266 R CA -0.880 55.284 56.100 0.106 0.000 0.995 266 R CB 0.458 30.800 30.300 0.070 0.000 1.226 266 R HN -0.042 nan 8.270 nan 0.000 0.481 267 D N 1.119 121.589 120.400 0.117 0.000 2.345 267 D HA 0.350 4.988 4.640 -0.002 0.000 0.247 267 D C -0.151 176.251 176.300 0.170 0.000 1.108 267 D CA 0.533 54.619 54.000 0.143 0.000 0.894 267 D CB 1.576 42.435 40.800 0.099 0.000 1.203 267 D HN 0.698 nan 8.370 nan 0.000 0.430 268 T N -2.197 112.493 114.554 0.226 0.000 2.649 268 T HA 0.658 5.007 4.350 -0.002 0.000 0.305 268 T C -0.579 174.237 174.700 0.193 0.000 1.409 268 T CA -0.893 61.325 62.100 0.196 0.000 1.021 268 T CB 0.948 69.963 68.868 0.245 0.000 1.726 268 T HN 0.347 nan 8.240 nan 0.000 0.475 269 S N -0.975 114.750 115.700 0.042 0.000 2.661 269 S HA 0.668 5.137 4.470 -0.002 0.000 0.285 269 S C 0.472 174.890 174.600 -0.304 0.000 1.138 269 S CA -0.758 57.460 58.200 0.030 0.000 0.855 269 S CB 1.505 64.747 63.200 0.070 0.000 1.136 269 S HN 0.713 nan 8.310 nan 0.000 0.484 270 I N 1.158 121.619 120.570 -0.181 0.000 2.676 270 I HA 0.016 4.185 4.170 -0.002 0.000 0.259 270 I C 2.160 178.192 176.117 -0.142 0.000 1.194 270 I CA 1.456 62.596 61.300 -0.266 0.000 1.473 270 I CB -0.672 37.344 38.000 0.027 0.000 1.096 270 I HN 0.729 nan 8.210 nan 0.000 0.443 271 Q N 0.209 119.978 119.800 -0.053 0.000 2.046 271 Q HA -0.222 4.117 4.340 -0.002 0.000 0.200 271 Q C 2.207 178.191 176.000 -0.028 0.000 0.975 271 Q CA 1.968 57.762 55.803 -0.015 0.000 0.836 271 Q CB -0.455 28.293 28.738 0.017 0.000 0.896 271 Q HN 0.585 nan 8.270 nan 0.000 0.428 272 E N 0.093 120.284 120.200 -0.015 0.000 2.077 272 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 272 E C 1.779 178.396 176.600 0.028 0.000 0.989 272 E CA 0.899 57.344 56.400 0.076 0.000 0.800 272 E CB -0.062 29.753 29.700 0.192 0.000 0.746 272 E HN 0.359 nan 8.360 nan 0.000 0.452 273 I N 0.896 121.290 120.570 -0.293 0.000 2.252 273 I HA -0.221 3.948 4.170 -0.002 0.000 0.245 273 I C 2.281 178.161 176.117 -0.394 0.000 1.102 273 I CA 1.412 62.316 61.300 -0.661 0.000 1.385 273 I CB -0.321 37.189 38.000 -0.815 0.000 1.064 273 I HN 0.190 nan 8.210 nan 0.000 0.414 274 D N 1.233 121.502 120.400 -0.219 0.000 2.117 274 D HA -0.190 4.448 4.640 -0.002 0.000 0.197 274 D C 2.154 178.400 176.300 -0.090 0.000 0.987 274 D CA 1.561 55.517 54.000 -0.073 0.000 0.829 274 D CB 0.110 40.959 40.800 0.082 0.000 0.961 274 D HN 0.284 nan 8.370 nan 0.000 0.460 275 A N 0.176 122.958 122.820 -0.063 0.000 1.969 275 A HA 0.123 4.442 4.320 -0.002 0.000 0.218 275 A C 2.326 179.887 177.584 -0.037 0.000 1.169 275 A CA 1.839 53.851 52.037 -0.043 0.000 0.635 275 A CB -0.865 18.138 19.000 0.004 0.000 0.810 275 A HN 0.347 nan 8.150 nan 0.000 0.445 276 A N -0.208 122.607 122.820 -0.009 0.000 1.897 276 A HA 0.070 4.388 4.320 -0.002 0.000 0.215 276 A C 2.119 179.672 177.584 -0.052 0.000 1.181 276 A CA 1.247 53.318 52.037 0.057 0.000 0.620 276 A CB -0.522 18.642 19.000 0.274 0.000 0.821 276 A HN 0.449 nan 8.150 nan 0.000 0.443 277 L N -0.530 120.570 121.223 -0.204 0.000 2.046 277 L HA -0.202 4.136 4.340 -0.002 0.000 0.208 277 L C 2.522 179.288 176.870 -0.173 0.000 1.077 277 L CA 1.689 56.362 54.840 -0.278 0.000 0.747 277 L CB -0.455 41.200 42.059 -0.675 0.000 0.896 277 L HN 0.343 nan 8.230 nan 0.000 0.432 278 K N -0.233 120.015 120.400 -0.253 0.000 2.148 278 K HA -0.191 4.128 4.320 -0.002 0.000 0.204 278 K C 2.220 178.751 176.600 -0.114 0.000 1.050 278 K CA 1.084 57.105 56.287 -0.442 0.000 0.942 278 K CB -0.157 31.929 32.500 -0.690 0.000 0.724 278 K HN 0.236 nan 8.250 nan 0.000 0.446 279 R N 1.185 121.649 120.500 -0.059 0.000 2.062 279 R HA -0.086 4.253 4.340 -0.002 0.000 0.231 279 R C 2.264 178.588 176.300 0.039 0.000 1.136 279 R CA 1.424 57.540 56.100 0.026 0.000 0.948 279 R CB -0.295 30.038 30.300 0.055 0.000 0.845 279 R HN 0.138 nan 8.270 nan 0.000 0.430 280 A N 0.789 123.597 122.820 -0.021 0.000 1.940 280 A HA -0.187 4.132 4.320 -0.002 0.000 0.219 280 A C 2.215 179.645 177.584 -0.256 0.000 1.176 280 A CA 1.961 53.838 52.037 -0.267 0.000 0.631 280 A CB -0.699 18.049 19.000 -0.419 0.000 0.814 280 A HN 0.667 nan 8.150 nan 0.000 0.446 281 S N -0.089 115.571 115.700 -0.068 0.000 2.402 281 S HA -0.120 4.349 4.470 -0.002 0.000 0.229 281 S C 1.619 176.257 174.600 0.065 0.000 1.021 281 S CA 1.405 59.627 58.200 0.037 0.000 0.974 281 S CB -0.317 63.024 63.200 0.236 0.000 0.800 281 S HN 0.624 nan 8.310 nan 0.000 0.484 282 K N 1.235 121.690 120.400 0.092 0.000 2.444 282 K HA 0.120 4.439 4.320 -0.002 0.000 0.193 282 K C 1.484 178.129 176.600 0.075 0.000 1.024 282 K CA 0.991 57.336 56.287 0.097 0.000 1.077 282 K CB 0.233 32.808 32.500 0.125 0.000 0.833 282 K HN 0.748 nan 8.250 nan 0.000 0.517 283 T N -2.107 112.485 114.554 0.064 0.000 2.206 283 T HA -0.049 4.299 4.350 -0.002 0.000 0.168 283 T C 1.443 176.226 174.700 0.137 0.000 0.753 283 T CA -0.311 61.861 62.100 0.120 0.000 1.041 283 T CB -0.795 68.194 68.868 0.202 0.000 2.919 283 T HN 0.143 nan 8.240 nan 0.000 0.392 284 Y N 1.021 121.352 120.300 0.052 0.000 2.680 284 Y HA 0.467 5.016 4.550 -0.002 0.000 0.303 284 Y C 1.553 177.504 175.900 0.084 0.000 1.166 284 Y CA 0.026 58.164 58.100 0.064 0.000 1.344 284 Y CB -0.556 37.937 38.460 0.055 0.000 1.002 284 Y HN 0.099 nan 8.280 nan 0.000 0.537 285 M N 0.386 119.827 119.600 -0.264 0.000 2.340 285 M HA 0.183 4.662 4.480 -0.002 0.000 0.345 285 M C 0.161 176.416 176.300 -0.075 0.000 1.008 285 M CA -0.182 54.995 55.300 -0.204 0.000 0.987 285 M CB 0.106 32.482 32.600 -0.373 0.000 1.598 285 M HN 0.129 nan 8.290 nan 0.000 0.569 286 K N 0.691 121.074 120.400 -0.029 0.000 2.485 286 K HA 0.211 4.529 4.320 -0.002 0.000 0.277 286 K C 1.244 177.849 176.600 0.008 0.000 0.990 286 K CA 1.542 57.834 56.287 0.008 0.000 0.994 286 K CB 0.423 32.941 32.500 0.030 0.000 0.906 286 K HN 0.460 nan 8.250 nan 0.000 0.488 287 G N 3.522 112.328 108.800 0.009 0.000 2.336 287 G HA2 -0.248 3.710 3.960 -0.002 0.000 0.233 287 G HA3 -0.248 3.710 3.960 -0.002 0.000 0.233 287 G C 0.641 175.537 174.900 -0.006 0.000 1.053 287 G CA 0.272 45.373 45.100 0.001 0.000 0.625 287 G HN 0.526 nan 8.290 nan 0.000 0.511 288 I N -0.256 120.308 120.570 -0.009 0.000 2.899 288 I HA 0.429 4.598 4.170 -0.002 0.000 0.257 288 I C 1.023 177.147 176.117 0.011 0.000 1.115 288 I CA 0.358 61.650 61.300 -0.013 0.000 1.451 288 I CB -0.691 37.292 38.000 -0.029 0.000 1.251 288 I HN 0.279 nan 8.210 nan 0.000 0.456 289 L N 1.238 122.465 121.223 0.006 0.000 2.295 289 L HA 0.736 5.075 4.340 -0.002 0.000 0.285 289 L C -0.067 176.856 176.870 0.089 0.000 1.035 289 L CA 0.110 54.972 54.840 0.038 0.000 0.806 289 L CB 1.233 43.285 42.059 -0.010 0.000 1.214 289 L HN 0.150 nan 8.230 nan 0.000 0.426 290 G N 3.123 112.013 108.800 0.150 0.000 2.818 290 G HA2 0.658 4.616 3.960 -0.002 0.000 0.286 290 G HA3 0.658 4.616 3.960 -0.002 0.000 0.286 290 G C -1.924 173.166 174.900 0.316 0.000 1.364 290 G CA -0.275 44.928 45.100 0.172 0.000 0.938 290 G HN 0.809 nan 8.290 nan 0.000 0.490 291 Y N -2.402 117.990 120.300 0.153 0.000 2.670 291 Y HA 0.826 5.375 4.550 -0.002 0.000 0.334 291 Y C -0.743 175.220 175.900 0.105 0.000 1.185 291 Y CA -1.060 57.147 58.100 0.177 0.000 1.053 291 Y CB 1.681 40.289 38.460 0.247 0.000 1.298 291 Y HN 0.806 nan 8.280 nan 0.000 0.459 292 T N 0.358 115.005 114.554 0.155 0.000 2.900 292 T HA 0.445 4.793 4.350 -0.002 0.000 0.303 292 T C -1.321 173.457 174.700 0.131 0.000 1.142 292 T CA -0.096 62.016 62.100 0.020 0.000 1.007 292 T CB 1.291 70.190 68.868 0.051 0.000 1.156 292 T HN 0.913 nan 8.240 nan 0.000 0.490 293 D N 1.073 121.518 120.400 0.076 0.000 2.540 293 D HA 0.275 4.914 4.640 -0.002 0.000 0.229 293 D C 0.153 176.473 176.300 0.035 0.000 1.250 293 D CA -0.298 53.754 54.000 0.088 0.000 0.817 293 D CB 0.384 41.265 40.800 0.135 0.000 1.060 293 D HN 0.519 nan 8.370 nan 0.000 0.508 294 E N 0.627 120.829 120.200 0.003 0.000 2.222 294 E HA 0.218 4.567 4.350 -0.002 0.000 0.272 294 E C -0.176 176.420 176.600 -0.006 0.000 0.982 294 E CA -0.830 55.556 56.400 -0.023 0.000 0.842 294 E CB 1.103 30.757 29.700 -0.077 0.000 1.144 294 E HN -0.001 nan 8.360 nan 0.000 0.397 295 E N 2.161 122.355 120.200 -0.010 0.000 2.778 295 E HA 0.043 4.392 4.350 -0.002 0.000 0.318 295 E C -0.275 176.316 176.600 -0.016 0.000 1.309 295 E CA 0.256 56.662 56.400 0.009 0.000 1.419 295 E CB -0.803 28.899 29.700 0.003 0.000 1.150 295 E HN 0.303 nan 8.360 nan 0.000 0.492 296 L N 0.602 121.813 121.223 -0.019 0.000 2.399 296 L HA 0.385 4.723 4.340 -0.002 0.000 0.266 296 L C 0.672 177.520 176.870 -0.038 0.000 1.114 296 L CA -0.926 53.849 54.840 -0.107 0.000 0.804 296 L CB 0.878 42.756 42.059 -0.301 0.000 1.146 296 L HN -0.002 nan 8.230 nan 0.000 0.451 297 V N -1.723 118.111 119.914 -0.133 0.000 3.074 297 V HA 0.408 4.527 4.120 -0.002 0.000 0.314 297 V C 0.945 176.862 176.094 -0.295 0.000 1.117 297 V CA -0.242 61.977 62.300 -0.136 0.000 1.014 297 V CB 1.521 33.320 31.823 -0.040 0.000 1.057 297 V HN 0.866 nan 8.190 nan 0.000 0.438 298 S N 1.899 117.410 115.700 -0.316 0.000 2.426 298 S HA -0.349 4.120 4.470 -0.002 0.000 0.259 298 S C 1.955 176.494 174.600 -0.101 0.000 1.096 298 S CA 3.653 61.726 58.200 -0.211 0.000 1.219 298 S CB -0.931 62.298 63.200 0.047 0.000 1.124 298 S HN 1.944 nan 8.310 nan 0.000 0.436 299 A N 0.921 123.683 122.820 -0.097 0.000 2.076 299 A HA -0.122 4.197 4.320 -0.002 0.000 0.220 299 A C 1.718 179.210 177.584 -0.153 0.000 1.160 299 A CA 1.897 53.868 52.037 -0.110 0.000 0.653 299 A CB -0.741 18.195 19.000 -0.106 0.000 0.801 299 A HN 0.699 nan 8.150 nan 0.000 0.455 300 D N -1.108 119.158 120.400 -0.223 0.000 2.348 300 D HA -0.025 4.614 4.640 -0.002 0.000 0.216 300 D C 0.459 176.430 176.300 -0.550 0.000 0.970 300 D CA 0.748 54.500 54.000 -0.412 0.000 0.889 300 D CB -0.212 40.245 40.800 -0.571 0.000 0.912 300 D HN 0.568 nan 8.370 nan 0.000 0.524 301 F N 0.483 120.247 119.950 -0.310 0.000 2.660 301 F HA 0.274 4.799 4.527 -0.002 0.000 0.302 301 F C 1.001 176.706 175.800 -0.158 0.000 1.103 301 F CA -0.499 57.366 58.000 -0.225 0.000 1.340 301 F CB -0.143 38.721 39.000 -0.228 0.000 1.048 301 F HN -0.238 nan 8.300 nan 0.000 0.551 302 I N 2.093 122.625 120.570 -0.063 0.000 2.587 302 I HA -0.067 4.101 4.170 -0.002 0.000 0.284 302 I C 0.282 176.274 176.117 -0.208 0.000 1.134 302 I CA 0.357 61.591 61.300 -0.110 0.000 1.410 302 I CB 0.033 37.937 38.000 -0.161 0.000 1.392 302 I HN 0.335 nan 8.210 nan 0.000 0.545 303 N N 3.041 121.544 118.700 -0.329 0.000 2.937 303 N HA -0.170 4.569 4.740 -0.002 0.000 0.248 303 N C -0.253 175.064 175.510 -0.322 0.000 1.069 303 N CA 0.595 53.106 53.050 -0.898 0.000 0.822 303 N CB -1.026 37.000 38.487 -0.769 0.000 1.122 303 N HN 0.673 nan 8.380 nan 0.000 0.554 304 D N 1.314 121.715 120.400 0.003 0.000 2.316 304 D HA 0.144 4.783 4.640 -0.002 0.000 0.245 304 D C 1.060 177.513 176.300 0.256 0.000 1.171 304 D CA -0.243 53.832 54.000 0.126 0.000 0.856 304 D CB 0.388 41.277 40.800 0.147 0.000 1.090 304 D HN 0.234 nan 8.370 nan 0.000 0.476 305 N N 3.235 122.022 118.700 0.146 0.000 2.461 305 N HA -0.056 4.683 4.740 -0.002 0.000 0.188 305 N C 0.365 175.853 175.510 -0.037 0.000 1.134 305 N CA -0.155 52.818 53.050 -0.129 0.000 0.878 305 N CB 0.353 38.447 38.487 -0.656 0.000 0.972 305 N HN 0.127 nan 8.380 nan 0.000 0.456 306 R N 0.690 121.222 120.500 0.052 0.000 2.738 306 R HA 0.181 4.520 4.340 -0.002 0.000 0.268 306 R C 1.309 177.667 176.300 0.096 0.000 1.062 306 R CA 0.002 56.140 56.100 0.063 0.000 1.158 306 R CB 0.419 30.773 30.300 0.089 0.000 1.046 306 R HN -0.027 nan 8.270 nan 0.000 0.493 307 S N -0.805 114.935 115.700 0.067 0.000 2.425 307 S HA 0.014 4.483 4.470 -0.002 0.000 0.225 307 S C 0.379 175.024 174.600 0.076 0.000 1.024 307 S CA 0.625 58.867 58.200 0.071 0.000 0.951 307 S CB 0.234 63.440 63.200 0.010 0.000 0.796 307 S HN 0.522 nan 8.310 nan 0.000 0.498 308 S N 1.043 116.790 115.700 0.078 0.000 2.614 308 S HA 0.556 5.025 4.470 -0.002 0.000 0.275 308 S C -1.552 173.147 174.600 0.164 0.000 1.161 308 S CA -0.776 57.473 58.200 0.082 0.000 0.969 308 S CB 0.486 63.690 63.200 0.006 0.000 1.059 308 S HN 0.123 nan 8.310 nan 0.000 0.482 309 I N 5.582 126.295 120.570 0.239 0.000 2.405 309 I HA 0.251 4.420 4.170 -0.002 0.000 0.280 309 I C -0.384 175.949 176.117 0.360 0.000 1.027 309 I CA -0.708 60.784 61.300 0.321 0.000 1.161 309 I CB 0.269 38.533 38.000 0.440 0.000 1.300 309 I HN 0.756 nan 8.210 nan 0.000 0.463 310 Y N 5.797 126.229 120.300 0.220 0.000 2.544 310 Y HA 0.075 4.624 4.550 -0.002 0.000 0.330 310 Y C 0.408 176.474 175.900 0.276 0.000 1.136 310 Y CA 0.001 58.211 58.100 0.184 0.000 1.417 310 Y CB 0.372 38.909 38.460 0.128 0.000 1.229 310 Y HN 0.510 nan 8.280 nan 0.000 0.532 311 D N 4.817 125.110 120.400 -0.179 0.000 2.468 311 D HA 0.044 4.683 4.640 -0.002 0.000 0.218 311 D C 0.876 176.829 176.300 -0.578 0.000 1.155 311 D CA 0.257 54.176 54.000 -0.136 0.000 0.924 311 D CB 1.201 42.099 40.800 0.163 0.000 1.029 311 D HN 0.820 nan 8.370 nan 0.000 0.515 312 S N 4.026 119.329 115.700 -0.661 0.000 2.359 312 S HA -0.182 4.287 4.470 -0.002 0.000 0.222 312 S C 1.799 176.300 174.600 -0.165 0.000 1.038 312 S CA 1.063 58.948 58.200 -0.525 0.000 1.051 312 S CB 0.117 63.224 63.200 -0.155 0.000 0.944 312 S HN 0.406 nan 8.310 nan 0.000 0.433 313 K N 1.384 121.751 120.400 -0.055 0.000 2.020 313 K HA -0.043 4.276 4.320 -0.002 0.000 0.212 313 K C 2.369 178.980 176.600 0.019 0.000 1.050 313 K CA 1.473 57.765 56.287 0.008 0.000 0.929 313 K CB -1.245 31.276 32.500 0.036 0.000 0.714 313 K HN 0.489 nan 8.250 nan 0.000 0.443 314 A N 0.717 123.554 122.820 0.028 0.000 2.131 314 A HA -0.133 4.186 4.320 -0.002 0.000 0.220 314 A C 2.180 179.782 177.584 0.031 0.000 1.158 314 A CA 2.081 54.142 52.037 0.041 0.000 0.665 314 A CB -0.565 18.473 19.000 0.063 0.000 0.795 314 A HN 0.366 nan 8.150 nan 0.000 0.460 315 T N -0.389 114.178 114.554 0.022 0.000 2.953 315 T HA 0.123 4.471 4.350 -0.002 0.000 0.247 315 T C 1.760 176.520 174.700 0.100 0.000 1.029 315 T CA 0.869 63.022 62.100 0.089 0.000 1.144 315 T CB -0.227 68.760 68.868 0.198 0.000 0.870 315 T HN 0.342 nan 8.240 nan 0.000 0.446 316 L N 1.017 122.287 121.223 0.079 0.000 2.141 316 L HA -0.056 4.282 4.340 -0.002 0.000 0.209 316 L C 2.571 179.482 176.870 0.069 0.000 1.094 316 L CA 1.278 56.164 54.840 0.078 0.000 0.763 316 L CB -0.497 41.599 42.059 0.061 0.000 0.908 316 L HN 0.312 nan 8.230 nan 0.000 0.437 317 Q N -0.466 119.369 119.800 0.057 0.000 2.432 317 Q HA 0.009 4.348 4.340 -0.002 0.000 0.205 317 Q C 0.567 176.598 176.000 0.051 0.000 0.945 317 Q CA 0.469 56.302 55.803 0.050 0.000 0.924 317 Q CB 0.277 29.040 28.738 0.042 0.000 1.016 317 Q HN 0.471 nan 8.270 nan 0.000 0.503 318 N N 0.424 119.160 118.700 0.060 0.000 2.365 318 N HA 0.165 4.904 4.740 -0.002 0.000 0.257 318 N C -0.965 174.587 175.510 0.070 0.000 1.287 318 N CA 0.033 53.116 53.050 0.055 0.000 0.882 318 N CB 0.668 39.181 38.487 0.042 0.000 1.250 318 N HN 0.113 nan 8.380 nan 0.000 0.507 319 N N -0.152 118.603 118.700 0.091 0.000 2.471 319 N HA 0.473 5.212 4.740 -0.002 0.000 0.288 319 N C -0.454 175.107 175.510 0.085 0.000 1.220 319 N CA -0.534 52.584 53.050 0.113 0.000 0.893 319 N CB 1.719 40.330 38.487 0.208 0.000 1.256 319 N HN -0.054 nan 8.380 nan 0.000 0.534 320 L N 2.083 123.342 121.223 0.060 0.000 2.380 320 L HA 0.342 4.681 4.340 -0.002 0.000 0.273 320 L C -1.807 175.094 176.870 0.051 0.000 1.138 320 L CA -1.433 53.423 54.840 0.027 0.000 0.832 320 L CB 0.325 42.370 42.059 -0.024 0.000 1.124 320 L HN 0.369 nan 8.230 nan 0.000 0.454 321 P HA 0.094 nan 4.420 nan 0.000 0.276 321 P C -0.439 176.891 177.300 0.051 0.000 1.230 321 P CA -0.306 62.827 63.100 0.055 0.000 0.776 321 P CB 0.999 32.722 31.700 0.038 0.000 0.888 322 K N -1.438 119.007 120.400 0.075 0.000 3.495 322 K HA -0.241 4.078 4.320 -0.002 0.000 0.315 322 K C 0.600 177.244 176.600 0.073 0.000 1.301 322 K CA 1.236 57.566 56.287 0.072 0.000 0.985 322 K CB -1.264 31.261 32.500 0.042 0.000 1.244 322 K HN 0.549 nan 8.250 nan 0.000 0.433 323 E N 1.370 121.605 120.200 0.059 0.000 2.436 323 E HA -0.003 4.346 4.350 -0.002 0.000 0.262 323 E C 0.519 177.172 176.600 0.089 0.000 1.063 323 E CA 0.659 57.038 56.400 -0.035 0.000 0.944 323 E CB 0.567 30.137 29.700 -0.216 0.000 0.950 323 E HN 0.221 nan 8.360 nan 0.000 0.444 324 R N 2.648 123.158 120.500 0.017 0.000 2.531 324 R HA 0.311 4.649 4.340 -0.002 0.000 0.316 324 R C 0.728 177.168 176.300 0.234 0.000 0.955 324 R CA -0.167 56.066 56.100 0.222 0.000 1.120 324 R CB 0.708 31.090 30.300 0.136 0.000 1.361 324 R HN 0.373 nan 8.270 nan 0.000 0.534 325 R N -1.044 119.368 120.500 -0.147 0.000 3.001 325 R HA 0.147 4.486 4.340 -0.002 0.000 0.160 325 R C -0.283 175.757 176.300 -0.433 0.000 0.830 325 R CA 0.031 56.084 56.100 -0.077 0.000 1.363 325 R CB 0.087 30.378 30.300 -0.015 0.000 1.669 325 R HN -0.082 nan 8.270 nan 0.000 0.553 326 F N 2.291 121.751 119.950 -0.817 0.000 2.466 326 F HA 0.369 4.895 4.527 -0.002 0.000 0.363 326 F C -0.556 174.595 175.800 -1.083 0.000 1.109 326 F CA -0.221 57.351 58.000 -0.713 0.000 1.161 326 F CB 0.126 38.857 39.000 -0.448 0.000 1.117 326 F HN -0.192 nan 8.300 nan 0.000 0.539 327 F N 3.849 123.452 119.950 -0.578 0.000 2.613 327 F HA 0.468 4.994 4.527 -0.002 0.000 0.314 327 F C -0.521 175.117 175.800 -0.270 0.000 1.075 327 F CA -1.248 56.520 58.000 -0.388 0.000 0.945 327 F CB 1.929 40.679 39.000 -0.417 0.000 1.310 327 F HN 0.135 nan 8.300 nan 0.000 0.467 328 K N 2.732 123.217 120.400 0.142 0.000 2.426 328 K HA 0.649 4.968 4.320 -0.002 0.000 0.254 328 K C -1.863 174.835 176.600 0.163 0.000 0.936 328 K CA -0.480 55.869 56.287 0.104 0.000 0.801 328 K CB 1.199 33.728 32.500 0.049 0.000 1.139 328 K HN 0.532 nan 8.250 nan 0.000 0.424 329 I N 4.622 125.280 120.570 0.146 0.000 2.406 329 I HA 0.286 4.455 4.170 -0.002 0.000 0.290 329 I C -0.449 175.721 176.117 0.089 0.000 0.999 329 I CA -1.011 60.377 61.300 0.146 0.000 1.124 329 I CB 1.580 39.621 38.000 0.067 0.000 1.289 329 I HN 0.320 nan 8.210 nan 0.000 0.441 330 V N 4.994 124.971 119.914 0.106 0.000 2.347 330 V HA 0.420 4.538 4.120 -0.002 0.000 0.280 330 V C 0.188 176.260 176.094 -0.037 0.000 1.021 330 V CA -0.230 62.042 62.300 -0.046 0.000 0.847 330 V CB 1.564 33.321 31.823 -0.111 0.000 0.990 330 V HN 0.843 nan 8.190 nan 0.000 0.444 331 S N 4.472 120.099 115.700 -0.122 0.000 2.557 331 S HA 0.669 5.138 4.470 -0.002 0.000 0.291 331 S C -1.059 173.458 174.600 -0.140 0.000 1.116 331 S CA -0.593 57.583 58.200 -0.039 0.000 0.992 331 S CB 0.819 64.052 63.200 0.054 0.000 1.028 331 S HN 0.541 nan 8.310 nan 0.000 0.484 332 W N 3.243 124.482 121.300 -0.101 0.000 2.225 332 W HA 0.666 5.324 4.660 -0.003 0.000 0.377 332 W C -0.555 176.048 176.519 0.139 0.000 1.418 332 W CA -0.095 57.131 57.345 -0.198 0.000 1.562 332 W CB 0.543 29.379 29.460 -1.040 0.000 1.297 332 W HN 0.673 nan 8.180 nan 0.000 0.686 333 Y N -1.343 119.021 120.300 0.107 0.000 2.365 333 Y HA 0.137 4.686 4.550 -0.002 0.000 0.324 333 Y C -1.325 174.640 175.900 0.109 0.000 1.330 333 Y CA -2.204 55.962 58.100 0.112 0.000 1.271 333 Y CB -0.201 38.309 38.460 0.084 0.000 1.306 333 Y HN 0.384 nan 8.280 nan 0.000 0.451 334 D N 4.622 125.143 120.400 0.201 0.000 2.470 334 D HA 0.033 4.672 4.640 -0.002 0.000 0.226 334 D C 0.762 177.152 176.300 0.150 0.000 1.196 334 D CA 0.337 54.414 54.000 0.128 0.000 0.979 334 D CB 0.341 41.288 40.800 0.245 0.000 1.059 334 D HN 0.781 nan 8.370 nan 0.000 0.515 335 N N 2.890 121.534 118.700 -0.092 0.000 2.396 335 N HA -0.240 4.499 4.740 -0.002 0.000 0.191 335 N C 0.757 176.367 175.510 0.166 0.000 1.015 335 N CA 1.161 54.227 53.050 0.026 0.000 0.893 335 N CB 0.055 38.397 38.487 -0.241 0.000 0.956 335 N HN 0.584 nan 8.380 nan 0.000 0.445 336 E N -0.657 119.670 120.200 0.212 0.000 2.132 336 E HA 0.038 4.386 4.350 -0.002 0.000 0.193 336 E C 1.613 178.430 176.600 0.361 0.000 0.951 336 E CA -0.153 56.420 56.400 0.289 0.000 0.843 336 E CB -0.135 29.793 29.700 0.380 0.000 0.807 336 E HN 0.328 nan 8.360 nan 0.000 0.467 337 W N 1.628 122.980 121.300 0.087 0.000 2.376 337 W HA -0.125 4.534 4.660 -0.002 0.000 0.324 337 W C 2.257 178.819 176.519 0.073 0.000 1.191 337 W CA 1.657 59.001 57.345 -0.002 0.000 1.282 337 W CB -0.502 28.913 29.460 -0.074 0.000 1.185 337 W HN 0.146 nan 8.180 nan 0.000 0.458 338 G N -0.177 108.793 108.800 0.283 0.000 2.599 338 G HA2 -0.438 3.521 3.960 -0.002 0.000 0.219 338 G HA3 -0.438 3.521 3.960 -0.002 0.000 0.219 338 G C 1.242 176.224 174.900 0.136 0.000 1.193 338 G CA 1.620 46.804 45.100 0.140 0.000 0.778 338 G HN 0.448 nan 8.290 nan 0.000 0.589 339 Y N 1.848 122.209 120.300 0.101 0.000 2.081 339 Y HA -0.224 4.325 4.550 -0.002 0.000 0.280 339 Y C 3.255 179.158 175.900 0.005 0.000 1.163 339 Y CA 2.229 60.365 58.100 0.061 0.000 1.135 339 Y CB -0.438 38.079 38.460 0.095 0.000 0.970 339 Y HN 0.246 nan 8.280 nan 0.000 0.498 340 S N -0.546 115.246 115.700 0.153 0.000 2.374 340 S HA -0.277 4.192 4.470 -0.002 0.000 0.227 340 S C 1.790 176.275 174.600 -0.192 0.000 1.037 340 S CA 1.594 59.779 58.200 -0.025 0.000 1.024 340 S CB -0.660 62.496 63.200 -0.073 0.000 0.861 340 S HN 0.635 nan 8.310 nan 0.000 0.456 341 H N 0.468 119.348 119.070 -0.317 0.000 2.421 341 H HA 0.032 4.587 4.556 -0.002 0.000 0.298 341 H C 2.269 177.423 175.328 -0.289 0.000 1.087 341 H CA 0.966 56.822 56.048 -0.320 0.000 1.330 341 H CB 0.111 29.691 29.762 -0.303 0.000 1.388 341 H HN 0.155 nan 8.280 nan 0.000 0.526 342 R N 0.577 120.957 120.500 -0.199 0.000 2.092 342 R HA -0.064 4.275 4.340 -0.002 0.000 0.231 342 R C 2.465 178.547 176.300 -0.364 0.000 1.119 342 R CA 0.403 56.328 56.100 -0.292 0.000 0.970 342 R CB -0.838 29.253 30.300 -0.349 0.000 0.864 342 R HN 0.181 nan 8.270 nan 0.000 0.440 343 V N 0.676 120.339 119.914 -0.419 0.000 2.287 343 V HA -0.211 3.908 4.120 -0.002 0.000 0.248 343 V C 2.558 178.477 176.094 -0.292 0.000 1.053 343 V CA 1.687 63.772 62.300 -0.357 0.000 1.027 343 V CB -0.577 31.079 31.823 -0.280 0.000 0.646 343 V HN 0.006 nan 8.190 nan 0.000 0.447 344 V N 0.080 119.818 119.914 -0.293 0.000 2.307 344 V HA -0.240 3.879 4.120 -0.002 0.000 0.245 344 V C 2.326 178.255 176.094 -0.276 0.000 1.045 344 V CA 2.117 64.243 62.300 -0.289 0.000 1.024 344 V CB -0.752 30.870 31.823 -0.334 0.000 0.651 344 V HN 0.532 nan 8.190 nan 0.000 0.449 345 D N 0.040 120.277 120.400 -0.271 0.000 2.116 345 D HA -0.184 4.455 4.640 -0.002 0.000 0.193 345 D C 1.976 178.114 176.300 -0.270 0.000 0.998 345 D CA 1.359 55.204 54.000 -0.259 0.000 0.836 345 D CB -0.313 40.324 40.800 -0.271 0.000 0.951 345 D HN 0.347 nan 8.370 nan 0.000 0.449 346 L N 0.454 121.501 121.223 -0.294 0.000 2.093 346 L HA -0.103 4.235 4.340 -0.002 0.000 0.208 346 L C 2.186 178.888 176.870 -0.280 0.000 1.085 346 L CA 1.143 55.819 54.840 -0.274 0.000 0.755 346 L CB -0.285 41.607 42.059 -0.279 0.000 0.904 346 L HN -0.133 nan 8.230 nan 0.000 0.435 347 V N -0.213 119.512 119.914 -0.315 0.000 2.358 347 V HA -0.212 3.907 4.120 -0.002 0.000 0.246 347 V C 2.694 178.526 176.094 -0.436 0.000 1.047 347 V CA 1.764 63.814 62.300 -0.417 0.000 1.035 347 V CB -0.581 31.012 31.823 -0.383 0.000 0.658 347 V HN 0.439 nan 8.190 nan 0.000 0.452 348 R N -0.885 119.437 120.500 -0.297 0.000 2.148 348 R HA -0.134 4.205 4.340 -0.002 0.000 0.223 348 R C 2.259 178.471 176.300 -0.147 0.000 1.088 348 R CA 1.415 57.380 56.100 -0.226 0.000 0.985 348 R CB -0.387 29.810 30.300 -0.170 0.000 0.880 348 R HN 0.642 nan 8.270 nan 0.000 0.451 349 H N 0.770 119.708 119.070 -0.219 0.000 2.363 349 H HA 0.062 4.616 4.556 -0.002 0.000 0.301 349 H C 2.016 177.303 175.328 -0.069 0.000 1.074 349 H CA 1.537 57.508 56.048 -0.127 0.000 1.354 349 H CB 0.013 29.678 29.762 -0.160 0.000 1.397 349 H HN -0.033 nan 8.280 nan 0.000 0.516 350 M N -0.332 119.119 119.600 -0.247 0.000 2.159 350 M HA -0.127 4.351 4.480 -0.002 0.000 0.263 350 M C 2.527 178.785 176.300 -0.070 0.000 1.063 350 M CA 1.462 56.615 55.300 -0.244 0.000 1.110 350 M CB -0.116 32.195 32.600 -0.482 0.000 1.374 350 M HN 0.480 nan 8.290 nan 0.000 0.411 351 A N -0.663 122.032 122.820 -0.208 0.000 1.855 351 A HA -0.167 4.151 4.320 -0.002 0.000 0.215 351 A C 2.218 179.796 177.584 -0.010 0.000 1.191 351 A CA 2.063 54.068 52.037 -0.054 0.000 0.613 351 A CB -1.089 17.814 19.000 -0.161 0.000 0.829 351 A HN 0.434 nan 8.150 nan 0.000 0.442 352 S N -0.630 115.029 115.700 -0.069 0.000 2.380 352 S HA -0.230 4.239 4.470 -0.002 0.000 0.229 352 S C 2.103 176.675 174.600 -0.047 0.000 1.043 352 S CA 1.952 60.124 58.200 -0.046 0.000 1.038 352 S CB -0.289 62.888 63.200 -0.039 0.000 0.872 352 S HN 0.500 nan 8.310 nan 0.000 0.456 353 K N 0.212 120.554 120.400 -0.097 0.000 2.137 353 K HA 0.010 4.329 4.320 -0.002 0.000 0.202 353 K C 1.766 178.363 176.600 -0.006 0.000 1.052 353 K CA 1.107 57.356 56.287 -0.063 0.000 0.961 353 K CB -0.501 31.937 32.500 -0.102 0.000 0.741 353 K HN 0.383 nan 8.250 nan 0.000 0.452 354 D N 0.777 121.216 120.400 0.064 0.000 2.097 354 D HA -0.129 4.510 4.640 -0.002 0.000 0.195 354 D C 2.045 178.366 176.300 0.036 0.000 0.989 354 D CA 1.069 55.114 54.000 0.075 0.000 0.827 354 D CB -0.016 40.892 40.800 0.180 0.000 0.966 354 D HN -0.046 nan 8.370 nan 0.000 0.456 355 R N 0.531 121.057 120.500 0.043 0.000 2.148 355 R HA -0.057 4.281 4.340 -0.002 0.000 0.230 355 R C 2.402 178.707 176.300 0.008 0.000 1.120 355 R CA 1.648 57.764 56.100 0.026 0.000 0.902 355 R CB -0.974 29.341 30.300 0.025 0.000 0.839 355 R HN 0.023 nan 8.270 nan 0.000 0.431 356 S N 0.277 115.978 115.700 0.002 0.000 2.465 356 S HA -0.131 4.338 4.470 -0.002 0.000 0.241 356 S C 1.839 176.432 174.600 -0.012 0.000 1.000 356 S CA 0.890 59.088 58.200 -0.003 0.000 0.964 356 S CB -0.324 62.875 63.200 -0.002 0.000 0.763 356 S HN 0.526 nan 8.310 nan 0.000 0.512 357 A N 1.081 123.889 122.820 -0.019 0.000 2.076 357 A HA 0.012 4.331 4.320 -0.002 0.000 0.220 357 A C 2.040 179.608 177.584 -0.027 0.000 1.160 357 A CA 1.820 53.836 52.037 -0.035 0.000 0.653 357 A CB -0.520 18.448 19.000 -0.053 0.000 0.801 357 A HN 0.562 nan 8.150 nan 0.000 0.455 358 R N -2.684 117.806 120.500 -0.016 0.000 2.504 358 R HA 0.616 4.954 4.340 -0.002 0.000 0.396 358 R C -0.026 176.269 176.300 -0.007 0.000 0.896 358 R CA 0.893 56.986 56.100 -0.013 0.000 1.152 358 R CB -1.396 28.897 30.300 -0.012 0.000 1.681 358 R HN 1.496 nan 8.270 nan 0.000 0.537 359 L N 0.000 121.220 121.223 -0.005 0.000 2.949 359 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 359 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 359 L CB 0.000 42.060 42.059 0.001 0.000 0.961 359 L HN 0.000 nan 8.230 nan 0.000 0.502