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 1gg2_1_B DATA FIRST_RESID 2 DATA SEQUENCE SELDQLRQEA EQLKNQIRDA RKACADATLS QITNNIDPVG RIQMRTRRTL DATA SEQUENCE RGHLAKIYAM HWGTDSRLLV SASQDGKLII WDSYTTNKVH AIPLRSSWVM DATA SEQUENCE TCAYAPSGNY VACGGLDNIC SIYNLKTREG NVRVSRELAG HTGYLSCCRF DATA SEQUENCE LDDNQIVTSS GDTTCALWDI ETGQQTTTFT GHTGDVMSLS LAPDTRLFVS DATA SEQUENCE GACDASAKLW DVREGMCRQT FTGHESDINA ICFFPNGNAF ATGSDDATCR DATA SEQUENCE LFDLRADQEL MTYSHDNIIC GITSVSFSKS GRLLLAGYDD FNCNVWDALK DATA SEQUENCE ADRAGVLAGH DNRVSCLGVT DDGMAVATGS WDSFLKIWN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.004 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 3 E N 2.121 122.319 120.200 -0.004 0.000 2.208 3 E HA -0.169 4.180 4.350 -0.001 0.000 0.202 3 E C 1.713 178.310 176.600 -0.005 0.000 1.014 3 E CA 1.643 58.041 56.400 -0.005 0.000 0.819 3 E CB -0.382 29.315 29.700 -0.005 0.000 0.735 3 E HN 0.425 nan 8.360 nan 0.000 0.469 4 L N 0.890 122.111 121.223 -0.005 0.000 2.291 4 L HA -0.084 4.256 4.340 -0.001 0.000 0.214 4 L C 0.895 177.762 176.870 -0.005 0.000 1.120 4 L CA 1.616 56.453 54.840 -0.005 0.000 0.799 4 L CB -0.148 41.908 42.059 -0.004 0.000 0.925 4 L HN -0.034 nan 8.230 nan 0.000 0.446 5 D N -1.125 119.272 120.400 -0.005 0.000 2.123 5 D HA -0.161 4.478 4.640 -0.001 0.000 0.200 5 D C 2.057 178.353 176.300 -0.006 0.000 0.976 5 D CA 0.769 54.766 54.000 -0.005 0.000 0.831 5 D CB -0.122 40.675 40.800 -0.005 0.000 0.974 5 D HN 0.264 nan 8.370 nan 0.000 0.469 6 Q N 0.687 120.483 119.800 -0.006 0.000 2.029 6 Q HA -0.119 4.220 4.340 -0.001 0.000 0.209 6 Q C 2.455 178.451 176.000 -0.008 0.000 0.999 6 Q CA 1.085 56.884 55.803 -0.007 0.000 0.857 6 Q CB -0.602 28.132 28.738 -0.007 0.000 0.926 6 Q HN 0.328 nan 8.270 nan 0.000 0.415 7 L N -0.606 120.612 121.223 -0.008 0.000 2.017 7 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 7 L C 2.488 179.353 176.870 -0.009 0.000 1.073 7 L CA 1.499 56.334 54.840 -0.009 0.000 0.745 7 L CB -0.421 41.634 42.059 -0.008 0.000 0.894 7 L HN 0.119 nan 8.230 nan 0.000 0.432 8 R N -0.282 120.213 120.500 -0.008 0.000 2.070 8 R HA -0.217 4.122 4.340 -0.001 0.000 0.233 8 R C 2.459 178.753 176.300 -0.009 0.000 1.137 8 R CA 1.806 57.901 56.100 -0.008 0.000 0.945 8 R CB -0.328 29.968 30.300 -0.006 0.000 0.845 8 R HN 0.392 nan 8.270 nan 0.000 0.430 9 Q N 0.529 120.324 119.800 -0.009 0.000 2.050 9 Q HA -0.204 4.135 4.340 -0.001 0.000 0.202 9 Q C 1.782 177.775 176.000 -0.011 0.000 0.980 9 Q CA 1.509 57.307 55.803 -0.009 0.000 0.840 9 Q CB 0.073 28.806 28.738 -0.008 0.000 0.898 9 Q HN 0.350 nan 8.270 nan 0.000 0.424 10 E N -0.312 119.881 120.200 -0.011 0.000 2.153 10 E HA -0.195 4.154 4.350 -0.001 0.000 0.194 10 E C 1.814 178.405 176.600 -0.016 0.000 0.988 10 E CA 0.879 57.271 56.400 -0.013 0.000 0.811 10 E CB -0.028 29.664 29.700 -0.013 0.000 0.746 10 E HN 0.489 nan 8.360 nan 0.000 0.466 11 A N 1.299 124.109 122.820 -0.016 0.000 1.873 11 A HA -0.223 4.096 4.320 -0.001 0.000 0.215 11 A C 2.048 179.620 177.584 -0.020 0.000 1.186 11 A CA 1.540 53.566 52.037 -0.018 0.000 0.616 11 A CB -0.467 18.524 19.000 -0.016 0.000 0.823 11 A HN 0.254 nan 8.150 nan 0.000 0.442 12 E N -0.272 119.918 120.200 -0.016 0.000 2.038 12 E HA -0.293 4.057 4.350 -0.001 0.000 0.195 12 E C 2.216 178.805 176.600 -0.018 0.000 1.000 12 E CA 1.701 58.092 56.400 -0.016 0.000 0.803 12 E CB -0.202 29.490 29.700 -0.012 0.000 0.750 12 E HN 0.751 nan 8.360 nan 0.000 0.448 13 Q N 0.174 119.964 119.800 -0.017 0.000 2.096 13 Q HA -0.181 4.158 4.340 -0.001 0.000 0.204 13 Q C 2.497 178.484 176.000 -0.022 0.000 0.982 13 Q CA 1.407 57.199 55.803 -0.018 0.000 0.850 13 Q CB -0.135 28.594 28.738 -0.016 0.000 0.901 13 Q HN 0.345 nan 8.270 nan 0.000 0.422 14 L N 0.743 121.951 121.223 -0.025 0.000 2.013 14 L HA -0.270 4.069 4.340 -0.001 0.000 0.212 14 L C 2.351 179.199 176.870 -0.037 0.000 1.073 14 L CA 1.500 56.322 54.840 -0.031 0.000 0.753 14 L CB -0.300 41.739 42.059 -0.032 0.000 0.890 14 L HN 0.152 nan 8.230 nan 0.000 0.432 15 K N -0.545 119.834 120.400 -0.036 0.000 2.097 15 K HA -0.161 4.158 4.320 -0.001 0.000 0.206 15 K C 1.927 178.505 176.600 -0.037 0.000 1.049 15 K CA 1.295 57.557 56.287 -0.040 0.000 0.933 15 K CB -0.215 32.265 32.500 -0.034 0.000 0.717 15 K HN 0.345 nan 8.250 nan 0.000 0.442 16 N N 1.153 119.836 118.700 -0.029 0.000 2.142 16 N HA -0.141 4.598 4.740 -0.001 0.000 0.186 16 N C 1.792 177.286 175.510 -0.027 0.000 1.023 16 N CA 1.181 54.216 53.050 -0.025 0.000 0.852 16 N CB -0.049 38.426 38.487 -0.020 0.000 0.998 16 N HN 0.309 nan 8.380 nan 0.000 0.424 17 Q N 0.461 120.244 119.800 -0.028 0.000 2.124 17 Q HA -0.045 4.295 4.340 -0.001 0.000 0.202 17 Q C 2.125 178.104 176.000 -0.034 0.000 0.977 17 Q CA 0.929 56.715 55.803 -0.028 0.000 0.850 17 Q CB -0.042 28.680 28.738 -0.027 0.000 0.901 17 Q HN 0.434 nan 8.270 nan 0.000 0.429 18 I N 0.374 120.918 120.570 -0.043 0.000 2.202 18 I HA -0.286 3.884 4.170 -0.001 0.000 0.242 18 I C 2.655 178.743 176.117 -0.049 0.000 1.091 18 I CA 1.090 62.357 61.300 -0.056 0.000 1.368 18 I CB -0.460 37.495 38.000 -0.075 0.000 1.058 18 I HN 0.192 nan 8.210 nan 0.000 0.410 19 R N 1.620 122.095 120.500 -0.041 0.000 2.103 19 R HA -0.243 4.096 4.340 -0.001 0.000 0.234 19 R C 1.825 178.109 176.300 -0.027 0.000 1.132 19 R CA 2.583 58.664 56.100 -0.032 0.000 0.925 19 R CB -0.592 29.692 30.300 -0.027 0.000 0.842 19 R HN 0.280 nan 8.270 nan 0.000 0.430 20 D N 0.439 120.825 120.400 -0.024 0.000 2.182 20 D HA -0.135 4.504 4.640 -0.001 0.000 0.201 20 D C 1.811 178.099 176.300 -0.020 0.000 0.986 20 D CA 1.478 55.466 54.000 -0.020 0.000 0.847 20 D CB -0.257 40.532 40.800 -0.019 0.000 0.942 20 D HN 0.507 nan 8.370 nan 0.000 0.467 21 A N 1.147 123.952 122.820 -0.024 0.000 1.898 21 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 21 A C 2.223 179.795 177.584 -0.021 0.000 1.181 21 A CA 1.020 53.043 52.037 -0.023 0.000 0.620 21 A CB -0.313 18.670 19.000 -0.028 0.000 0.819 21 A HN 0.093 nan 8.150 nan 0.000 0.442 22 R N -0.604 119.881 120.500 -0.024 0.000 2.070 22 R HA -0.109 4.230 4.340 -0.001 0.000 0.232 22 R C 2.324 178.614 176.300 -0.015 0.000 1.138 22 R CA 1.355 57.444 56.100 -0.018 0.000 0.936 22 R CB -0.361 29.928 30.300 -0.019 0.000 0.839 22 R HN 0.302 nan 8.270 nan 0.000 0.429 23 K N 1.000 121.389 120.400 -0.017 0.000 2.052 23 K HA -0.210 4.109 4.320 -0.001 0.000 0.215 23 K C 1.974 178.564 176.600 -0.016 0.000 1.053 23 K CA 2.032 58.309 56.287 -0.017 0.000 0.934 23 K CB -0.463 32.027 32.500 -0.017 0.000 0.717 23 K HN 0.209 nan 8.250 nan 0.000 0.450 24 A N 0.442 123.253 122.820 -0.015 0.000 1.948 24 A HA -0.215 4.104 4.320 -0.001 0.000 0.220 24 A C 2.591 180.167 177.584 -0.013 0.000 1.177 24 A CA 2.003 54.032 52.037 -0.014 0.000 0.636 24 A CB -0.899 18.093 19.000 -0.013 0.000 0.815 24 A HN 0.558 nan 8.150 nan 0.000 0.449 25 C N -0.803 118.490 119.300 -0.013 0.000 2.539 25 C HA 0.384 4.843 4.460 -0.001 0.000 0.268 25 C C 2.300 177.281 174.990 -0.016 0.000 1.395 25 C CA -0.278 58.733 59.018 -0.012 0.000 1.757 25 C CB -1.481 26.255 27.740 -0.007 0.000 1.851 25 C HN 0.670 nan 8.230 nan 0.000 0.545 26 A N 2.150 124.958 122.820 -0.019 0.000 2.358 26 A HA -0.009 4.311 4.320 -0.001 0.000 0.232 26 A C 1.696 179.265 177.584 -0.025 0.000 1.498 26 A CA 0.851 52.873 52.037 -0.025 0.000 1.400 26 A CB -0.653 18.331 19.000 -0.027 0.000 0.852 26 A HN 0.756 nan 8.150 nan 0.000 0.605 27 D N -0.142 120.245 120.400 -0.022 0.000 2.350 27 D HA 0.171 4.810 4.640 -0.001 0.000 0.216 27 D C 0.498 176.783 176.300 -0.024 0.000 0.968 27 D CA 1.234 55.222 54.000 -0.020 0.000 0.894 27 D CB 0.028 40.818 40.800 -0.017 0.000 0.909 27 D HN 0.507 nan 8.370 nan 0.000 0.520 28 A N -0.489 122.313 122.820 -0.029 0.000 2.586 28 A HA 0.568 4.887 4.320 -0.001 0.000 0.290 28 A C -0.646 176.911 177.584 -0.044 0.000 1.086 28 A CA -0.334 51.684 52.037 -0.033 0.000 0.665 28 A CB 1.152 20.135 19.000 -0.028 0.000 1.279 28 A HN 0.199 nan 8.150 nan 0.000 0.423 29 T N -1.137 113.388 114.554 -0.049 0.000 2.918 29 T HA 0.498 4.847 4.350 -0.001 0.000 0.286 29 T C 0.879 175.539 174.700 -0.066 0.000 1.026 29 T CA -0.155 61.905 62.100 -0.066 0.000 1.031 29 T CB 1.205 70.030 68.868 -0.071 0.000 1.046 29 T HN 1.535 nan 8.240 nan 0.000 0.479 30 L N 2.597 123.769 121.223 -0.085 0.000 2.042 30 L HA -0.049 4.290 4.340 -0.001 0.000 0.210 30 L C 2.614 179.449 176.870 -0.059 0.000 1.076 30 L CA 2.719 57.512 54.840 -0.078 0.000 0.749 30 L CB -1.307 40.688 42.059 -0.106 0.000 0.893 30 L HN 0.939 nan 8.230 nan 0.000 0.432 31 S N -1.079 114.579 115.700 -0.071 0.000 2.353 31 S HA -0.295 4.174 4.470 -0.001 0.000 0.222 31 S C 1.871 176.452 174.600 -0.032 0.000 1.035 31 S CA 1.365 59.534 58.200 -0.050 0.000 1.025 31 S CB -0.871 62.289 63.200 -0.066 0.000 0.902 31 S HN 0.652 nan 8.310 nan 0.000 0.440 32 Q N 1.045 120.824 119.800 -0.036 0.000 1.956 32 Q HA -0.149 4.190 4.340 -0.001 0.000 0.208 32 Q C 2.408 178.397 176.000 -0.018 0.000 0.998 32 Q CA 1.950 57.738 55.803 -0.025 0.000 0.855 32 Q CB -0.654 28.067 28.738 -0.028 0.000 0.928 32 Q HN 0.791 nan 8.270 nan 0.000 0.418 33 I N -0.296 120.261 120.570 -0.021 0.000 2.657 33 I HA -0.195 3.974 4.170 -0.001 0.000 0.261 33 I C 1.886 177.999 176.117 -0.007 0.000 1.212 33 I CA 2.007 63.298 61.300 -0.014 0.000 1.453 33 I CB -0.257 37.732 38.000 -0.019 0.000 1.092 33 I HN 0.225 nan 8.210 nan 0.000 0.452 34 T N -3.157 111.394 114.554 -0.005 0.000 3.037 34 T HA 0.102 4.451 4.350 -0.001 0.000 0.251 34 T C 1.678 176.386 174.700 0.013 0.000 1.079 34 T CA 0.563 62.668 62.100 0.009 0.000 1.067 34 T CB -0.681 68.197 68.868 0.017 0.000 0.948 34 T HN 0.332 nan 8.240 nan 0.000 0.496 35 N N 2.908 121.611 118.700 0.005 0.000 2.314 35 N HA -0.117 4.622 4.740 -0.001 0.000 0.191 35 N C 0.556 176.072 175.510 0.010 0.000 1.007 35 N CA 1.114 54.168 53.050 0.007 0.000 0.883 35 N CB -0.726 37.761 38.487 -0.000 0.000 0.969 35 N HN 0.678 nan 8.380 nan 0.000 0.441 36 N N -0.634 118.072 118.700 0.010 0.000 2.558 36 N HA 0.238 4.977 4.740 -0.001 0.000 0.281 36 N C -0.786 174.733 175.510 0.015 0.000 1.219 36 N CA -0.187 52.870 53.050 0.011 0.000 0.942 36 N CB 0.650 39.141 38.487 0.007 0.000 1.241 36 N HN 0.185 nan 8.380 nan 0.000 0.511 37 I N -0.403 120.179 120.570 0.021 0.000 2.750 37 I HA 0.210 4.379 4.170 -0.001 0.000 0.308 37 I C -0.250 175.884 176.117 0.027 0.000 1.016 37 I CA -1.028 60.287 61.300 0.026 0.000 1.098 37 I CB 1.590 39.612 38.000 0.036 0.000 1.279 37 I HN -0.030 nan 8.210 nan 0.000 0.454 38 D N 6.213 126.630 120.400 0.027 0.000 2.346 38 D HA 0.148 4.787 4.640 -0.001 0.000 0.260 38 D C -2.019 174.300 176.300 0.031 0.000 1.252 38 D CA -0.794 53.221 54.000 0.025 0.000 0.895 38 D CB 0.465 41.279 40.800 0.022 0.000 1.097 38 D HN 0.230 nan 8.370 nan 0.000 0.489 39 P HA -0.044 nan 4.420 nan 0.000 0.267 39 P C 1.114 178.433 177.300 0.032 0.000 1.200 39 P CA -0.389 62.732 63.100 0.035 0.000 0.772 39 P CB 1.189 32.904 31.700 0.026 0.000 0.855 40 V N 1.789 121.727 119.914 0.040 0.000 2.794 40 V HA -0.170 3.949 4.120 -0.001 0.000 0.260 40 V C 1.724 177.828 176.094 0.017 0.000 1.103 40 V CA 2.301 64.622 62.300 0.035 0.000 1.125 40 V CB -1.798 30.052 31.823 0.044 0.000 0.702 40 V HN 1.169 nan 8.190 nan 0.000 0.494 41 G N 0.220 109.026 108.800 0.010 0.000 2.525 41 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.248 41 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.248 41 G C -0.150 174.740 174.900 -0.016 0.000 1.238 41 G CA 0.108 45.206 45.100 -0.003 0.000 0.926 41 G HN 0.467 nan 8.290 nan 0.000 0.574 42 R N -0.374 120.111 120.500 -0.024 0.000 2.467 42 R HA 0.447 4.787 4.340 -0.001 0.000 0.299 42 R C -0.392 175.890 176.300 -0.030 0.000 1.120 42 R CA -0.855 55.220 56.100 -0.041 0.000 0.940 42 R CB 1.113 31.380 30.300 -0.056 0.000 1.161 42 R HN 0.389 nan 8.270 nan 0.000 0.506 43 I N 3.626 124.181 120.570 -0.026 0.000 2.440 43 I HA 0.108 4.277 4.170 -0.001 0.000 0.294 43 I C 0.760 176.869 176.117 -0.014 0.000 0.995 43 I CA -0.451 60.842 61.300 -0.012 0.000 1.306 43 I CB 1.567 39.567 38.000 0.000 0.000 1.407 43 I HN 0.547 nan 8.210 nan 0.000 0.501 44 Q N 6.114 125.915 119.800 0.001 0.000 2.241 44 Q HA 0.670 5.009 4.340 -0.001 0.000 0.254 44 Q C -1.268 174.760 176.000 0.046 0.000 0.917 44 Q CA -0.593 55.220 55.803 0.016 0.000 0.919 44 Q CB 2.412 31.158 28.738 0.014 0.000 1.237 44 Q HN 0.550 nan 8.270 nan 0.000 0.434 45 M N 2.053 121.704 119.600 0.085 0.000 2.535 45 M HA 0.533 5.012 4.480 -0.001 0.000 0.314 45 M C -0.687 175.759 176.300 0.243 0.000 1.153 45 M CA -0.634 54.764 55.300 0.162 0.000 0.924 45 M CB 2.905 35.619 32.600 0.191 0.000 1.710 45 M HN 0.645 nan 8.290 nan 0.000 0.451 46 R N -0.068 120.553 120.500 0.201 0.000 2.744 46 R HA 0.510 4.849 4.340 -0.001 0.000 0.279 46 R C -1.063 175.181 176.300 -0.093 0.000 0.977 46 R CA -0.613 55.536 56.100 0.081 0.000 0.906 46 R CB 2.434 32.737 30.300 0.004 0.000 1.197 46 R HN 0.625 nan 8.270 nan 0.000 0.463 47 T N 2.813 117.110 114.554 -0.429 0.000 2.799 47 T HA 0.096 4.445 4.350 -0.001 0.000 0.296 47 T C 0.927 175.418 174.700 -0.347 0.000 0.947 47 T CA -0.078 61.596 62.100 -0.711 0.000 1.141 47 T CB 0.940 69.258 68.868 -0.917 0.000 0.891 47 T HN 0.354 nan 8.240 nan 0.000 0.533 48 R N 1.552 121.900 120.500 -0.254 0.000 2.206 48 R HA 0.338 4.677 4.340 -0.001 0.000 0.198 48 R C 0.662 176.891 176.300 -0.118 0.000 0.986 48 R CA 0.513 56.534 56.100 -0.132 0.000 1.029 48 R CB 0.337 30.604 30.300 -0.056 0.000 0.966 48 R HN 0.400 nan 8.270 nan 0.000 0.487 49 R N -1.352 119.058 120.500 -0.150 0.000 2.668 49 R HA 0.454 4.793 4.340 -0.001 0.000 0.272 49 R C -1.512 174.686 176.300 -0.170 0.000 1.019 49 R CA -0.269 55.769 56.100 -0.104 0.000 0.894 49 R CB 2.249 32.540 30.300 -0.016 0.000 1.228 49 R HN -0.102 nan 8.270 nan 0.000 0.460 50 T N 3.956 118.429 114.554 -0.135 0.000 2.841 50 T HA 0.444 4.793 4.350 -0.001 0.000 0.285 50 T C -0.908 173.746 174.700 -0.077 0.000 0.991 50 T CA -0.600 61.417 62.100 -0.138 0.000 0.966 50 T CB 0.720 69.484 68.868 -0.173 0.000 0.962 50 T HN 0.243 nan 8.240 nan 0.000 0.438 51 L N 4.780 125.912 121.223 -0.153 0.000 2.264 51 L HA 0.584 4.923 4.340 -0.001 0.000 0.287 51 L C 0.272 177.155 176.870 0.021 0.000 1.039 51 L CA -0.990 53.660 54.840 -0.316 0.000 0.829 51 L CB 0.487 41.785 42.059 -1.270 0.000 1.211 51 L HN 0.553 nan 8.230 nan 0.000 0.427 52 R N 1.425 122.149 120.500 0.372 0.000 2.532 52 R HA 0.870 5.209 4.340 -0.001 0.000 0.295 52 R C 0.421 176.991 176.300 0.449 0.000 0.968 52 R CA -0.264 56.130 56.100 0.490 0.000 0.916 52 R CB 1.671 32.312 30.300 0.569 0.000 1.124 52 R HN 0.564 nan 8.270 nan 0.000 0.463 53 G N 0.291 109.253 108.800 0.270 0.000 3.990 53 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.213 53 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.213 53 G C -0.522 174.325 174.900 -0.087 0.000 0.849 53 G CA -0.446 44.684 45.100 0.049 0.000 0.857 53 G HN 0.559 nan 8.290 nan 0.000 0.484 54 H N 0.700 119.803 119.070 0.054 0.000 2.511 54 H HA 0.541 5.096 4.556 -0.001 0.000 0.346 54 H C 1.207 176.457 175.328 -0.131 0.000 1.128 54 H CA 0.392 56.421 56.048 -0.033 0.000 1.342 54 H CB 1.898 31.659 29.762 -0.000 0.000 1.470 54 H HN 0.116 nan 8.280 nan 0.000 0.546 55 L N 1.007 122.240 121.223 0.015 0.000 2.347 55 L HA 0.275 4.614 4.340 -0.001 0.000 0.196 55 L C 1.493 178.312 176.870 -0.086 0.000 1.072 55 L CA 0.252 55.055 54.840 -0.063 0.000 0.817 55 L CB -0.265 41.760 42.059 -0.057 0.000 1.029 55 L HN 0.435 nan 8.230 nan 0.000 0.478 56 A N 0.539 123.315 122.820 -0.074 0.000 2.250 56 A HA 0.301 4.620 4.320 -0.001 0.000 0.283 56 A C 0.015 177.519 177.584 -0.132 0.000 1.206 56 A CA -0.364 51.606 52.037 -0.112 0.000 0.840 56 A CB 0.087 19.010 19.000 -0.129 0.000 1.220 56 A HN 0.121 nan 8.150 nan 0.000 0.505 57 K N -0.099 120.197 120.400 -0.173 0.000 2.436 57 K HA 0.251 4.570 4.320 -0.001 0.000 0.275 57 K C -0.739 175.760 176.600 -0.170 0.000 0.999 57 K CA 0.563 56.710 56.287 -0.233 0.000 0.980 57 K CB 0.279 32.410 32.500 -0.614 0.000 0.919 57 K HN 0.456 nan 8.250 nan 0.000 0.484 58 I N 2.951 123.421 120.570 -0.167 0.000 2.396 58 I HA 0.052 4.222 4.170 -0.001 0.000 0.292 58 I C 0.226 176.270 176.117 -0.121 0.000 0.999 58 I CA -0.248 60.938 61.300 -0.190 0.000 1.310 58 I CB 0.732 38.583 38.000 -0.247 0.000 1.404 58 I HN 0.678 nan 8.210 nan 0.000 0.496 59 Y N 4.154 124.442 120.300 -0.020 0.000 2.462 59 Y HA 0.494 5.043 4.550 -0.002 0.000 0.253 59 Y C 0.802 176.724 175.900 0.036 0.000 1.095 59 Y CA 0.031 58.170 58.100 0.065 0.000 1.283 59 Y CB 0.820 39.309 38.460 0.047 0.000 1.138 59 Y HN 0.652 nan 8.280 nan 0.000 0.522 60 A N 0.350 123.242 122.820 0.120 0.000 2.601 60 A HA 0.799 5.118 4.320 -0.001 0.000 0.291 60 A C -1.570 176.052 177.584 0.062 0.000 1.075 60 A CA -0.630 51.460 52.037 0.087 0.000 0.671 60 A CB 1.188 20.251 19.000 0.105 0.000 1.277 60 A HN 0.112 nan 8.150 nan 0.000 0.417 61 M N 0.122 119.771 119.600 0.081 0.000 2.490 61 M HA 0.660 5.139 4.480 -0.001 0.000 0.286 61 M C -1.171 175.246 176.300 0.194 0.000 1.185 61 M CA -0.132 55.221 55.300 0.089 0.000 0.912 61 M CB 1.505 34.093 32.600 -0.020 0.000 1.744 61 M HN 0.798 nan 8.290 nan 0.000 0.494 62 H N 0.813 119.943 119.070 0.099 0.000 2.934 62 H HA 0.423 4.978 4.556 -0.002 0.000 0.340 62 H C -1.785 173.733 175.328 0.316 0.000 1.008 62 H CA -0.561 55.615 56.048 0.214 0.000 1.317 62 H CB 1.315 31.240 29.762 0.271 0.000 1.670 62 H HN 0.907 nan 8.280 nan 0.000 0.516 63 W N 2.994 124.340 121.300 0.077 0.000 2.190 63 W HA 0.245 4.904 4.660 -0.001 0.000 0.330 63 W C 0.984 177.398 176.519 -0.175 0.000 1.299 63 W CA -0.077 57.281 57.345 0.021 0.000 1.215 63 W CB 0.753 30.221 29.460 0.014 0.000 1.147 63 W HN 0.633 nan 8.180 nan 0.000 0.563 64 G N 0.496 109.384 108.800 0.147 0.000 2.476 64 G HA2 0.235 4.195 3.960 -0.001 0.000 0.269 64 G HA3 0.235 4.195 3.960 -0.001 0.000 0.269 64 G C 0.937 175.705 174.900 -0.219 0.000 1.195 64 G CA -0.095 44.726 45.100 -0.465 0.000 0.843 64 G HN 0.607 nan 8.290 nan 0.000 0.545 65 T N -1.277 113.124 114.554 -0.255 0.000 2.996 65 T HA -0.171 4.178 4.350 -0.001 0.000 0.271 65 T C 1.354 175.978 174.700 -0.126 0.000 1.126 65 T CA 1.616 63.629 62.100 -0.145 0.000 1.103 65 T CB -0.143 68.657 68.868 -0.114 0.000 0.870 65 T HN 0.632 nan 8.240 nan 0.000 0.528 66 D N 0.652 120.966 120.400 -0.143 0.000 2.349 66 D HA 0.024 4.663 4.640 -0.001 0.000 0.224 66 D C 0.616 176.855 176.300 -0.103 0.000 1.029 66 D CA 0.401 54.337 54.000 -0.107 0.000 0.879 66 D CB -0.417 40.319 40.800 -0.108 0.000 0.906 66 D HN 0.383 nan 8.370 nan 0.000 0.528 67 S N -0.331 115.295 115.700 -0.123 0.000 3.319 67 S HA -0.279 4.190 4.470 -0.001 0.000 0.319 67 S C 1.003 175.510 174.600 -0.156 0.000 1.236 67 S CA 1.387 59.446 58.200 -0.235 0.000 0.964 67 S CB -1.269 61.788 63.200 -0.239 0.000 1.040 67 S HN 0.610 nan 8.310 nan 0.000 0.620 68 R N -0.347 120.132 120.500 -0.035 0.000 2.306 68 R HA 0.358 4.697 4.340 -0.001 0.000 0.183 68 R C 0.192 176.575 176.300 0.138 0.000 0.937 68 R CA -0.043 55.960 56.100 -0.162 0.000 1.118 68 R CB 0.265 30.248 30.300 -0.527 0.000 1.224 68 R HN 0.396 nan 8.270 nan 0.000 0.597 69 L N 3.628 124.944 121.223 0.156 0.000 2.326 69 L HA 0.352 4.691 4.340 -0.001 0.000 0.278 69 L C -0.760 176.392 176.870 0.472 0.000 1.092 69 L CA -0.842 54.169 54.840 0.286 0.000 0.810 69 L CB 1.508 43.745 42.059 0.297 0.000 1.153 69 L HN 0.225 nan 8.230 nan 0.000 0.439 70 L N 2.175 123.645 121.223 0.411 0.000 2.376 70 L HA 0.820 5.159 4.340 -0.001 0.000 0.258 70 L C -0.751 176.293 176.870 0.290 0.000 1.013 70 L CA -0.752 54.283 54.840 0.326 0.000 0.822 70 L CB 1.687 43.603 42.059 -0.239 0.000 1.388 70 L HN 0.181 nan 8.230 nan 0.000 0.413 71 V N 0.331 120.354 119.914 0.181 0.000 2.630 71 V HA 0.933 5.053 4.120 -0.001 0.000 0.305 71 V C 0.096 176.314 176.094 0.207 0.000 1.046 71 V CA -0.047 62.318 62.300 0.110 0.000 0.934 71 V CB 1.275 33.071 31.823 -0.046 0.000 1.003 71 V HN 1.070 nan 8.190 nan 0.000 0.451 72 S N 1.501 117.388 115.700 0.311 0.000 2.548 72 S HA 0.893 5.362 4.470 -0.001 0.000 0.276 72 S C -0.676 174.059 174.600 0.226 0.000 1.129 72 S CA -0.351 58.017 58.200 0.279 0.000 0.931 72 S CB 1.883 65.337 63.200 0.424 0.000 1.068 72 S HN 1.592 nan 8.310 nan 0.000 0.480 73 A N 1.570 124.425 122.820 0.060 0.000 2.331 73 A HA 0.889 5.208 4.320 -0.001 0.000 0.320 73 A C -0.089 177.425 177.584 -0.116 0.000 1.138 73 A CA -0.698 51.350 52.037 0.018 0.000 0.790 73 A CB 1.516 20.542 19.000 0.043 0.000 1.206 73 A HN 1.171 nan 8.150 nan 0.000 0.470 74 S N 0.866 116.480 115.700 -0.143 0.000 2.599 74 S HA 0.385 4.854 4.470 -0.001 0.000 0.287 74 S C 0.033 174.588 174.600 -0.074 0.000 1.105 74 S CA -0.442 57.659 58.200 -0.165 0.000 0.899 74 S CB 1.599 64.596 63.200 -0.338 0.000 1.100 74 S HN 0.662 nan 8.310 nan 0.000 0.482 75 Q N 0.993 120.747 119.800 -0.078 0.000 2.291 75 Q HA 0.054 4.393 4.340 -0.001 0.000 0.211 75 Q C -0.001 175.819 176.000 -0.301 0.000 0.925 75 Q CA 0.161 55.807 55.803 -0.262 0.000 0.949 75 Q CB -0.093 28.439 28.738 -0.343 0.000 1.015 75 Q HN 0.663 nan 8.270 nan 0.000 0.477 76 D N -1.601 118.705 120.400 -0.157 0.000 2.328 76 D HA 0.044 4.683 4.640 -0.001 0.000 0.221 76 D C 1.046 177.266 176.300 -0.133 0.000 1.072 76 D CA 0.477 54.401 54.000 -0.127 0.000 0.850 76 D CB 0.095 40.876 40.800 -0.033 0.000 0.922 76 D HN 0.202 nan 8.370 nan 0.000 0.516 77 G N -0.160 108.540 108.800 -0.168 0.000 2.143 77 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.248 77 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.248 77 G C -0.030 174.805 174.900 -0.109 0.000 0.991 77 G CA 0.211 45.218 45.100 -0.156 0.000 0.689 77 G HN 0.452 nan 8.290 nan 0.000 0.522 78 K N -0.608 119.756 120.400 -0.060 0.000 2.422 78 K HA 0.769 5.088 4.320 -0.001 0.000 0.251 78 K C -0.140 176.467 176.600 0.011 0.000 0.933 78 K CA -0.551 55.694 56.287 -0.071 0.000 0.798 78 K CB 1.773 34.206 32.500 -0.112 0.000 1.238 78 K HN 0.121 nan 8.250 nan 0.000 0.428 79 L N 4.252 125.415 121.223 -0.100 0.000 2.276 79 L HA 0.544 4.883 4.340 -0.001 0.000 0.286 79 L C -0.543 176.253 176.870 -0.124 0.000 1.024 79 L CA -0.611 54.193 54.840 -0.059 0.000 0.826 79 L CB 0.663 42.611 42.059 -0.186 0.000 1.211 79 L HN 0.439 nan 8.230 nan 0.000 0.422 80 I N 4.449 124.983 120.570 -0.061 0.000 2.359 80 I HA 0.374 4.543 4.170 -0.001 0.000 0.294 80 I C -0.101 175.809 176.117 -0.344 0.000 0.987 80 I CA -0.438 60.626 61.300 -0.394 0.000 1.225 80 I CB 1.959 39.437 38.000 -0.869 0.000 1.366 80 I HN 0.448 nan 8.210 nan 0.000 0.466 81 I N 5.537 125.903 120.570 -0.341 0.000 2.312 81 I HA 0.239 4.408 4.170 -0.001 0.000 0.290 81 I C -0.917 175.122 176.117 -0.130 0.000 1.008 81 I CA -0.398 60.830 61.300 -0.120 0.000 1.226 81 I CB 0.706 38.664 38.000 -0.069 0.000 1.371 81 I HN 0.473 nan 8.210 nan 0.000 0.468 82 W N 4.428 125.732 121.300 0.006 0.000 2.578 82 W HA 0.354 5.013 4.660 -0.001 0.000 0.353 82 W C 0.065 176.606 176.519 0.036 0.000 1.088 82 W CA -0.715 56.635 57.345 0.008 0.000 1.235 82 W CB 0.414 29.868 29.460 -0.011 0.000 1.362 82 W HN 0.292 nan 8.180 nan 0.000 0.592 83 D N 0.523 121.095 120.400 0.287 0.000 2.467 83 D HA 0.086 4.725 4.640 -0.001 0.000 0.220 83 D C 1.297 177.722 176.300 0.208 0.000 1.103 83 D CA -0.030 54.070 54.000 0.166 0.000 0.886 83 D CB 0.973 41.843 40.800 0.117 0.000 1.025 83 D HN 0.396 nan 8.370 nan 0.000 0.514 84 S N 3.462 119.281 115.700 0.199 0.000 2.419 84 S HA -0.230 4.239 4.470 -0.001 0.000 0.235 84 S C 1.585 176.436 174.600 0.418 0.000 1.019 84 S CA 0.767 59.137 58.200 0.285 0.000 0.982 84 S CB -0.389 63.101 63.200 0.485 0.000 0.789 84 S HN 0.464 nan 8.310 nan 0.000 0.490 85 Y N 2.899 123.295 120.300 0.160 0.000 2.153 85 Y HA 0.046 4.595 4.550 -0.002 0.000 0.289 85 Y C 3.334 179.284 175.900 0.083 0.000 1.119 85 Y CA 1.020 59.185 58.100 0.108 0.000 1.116 85 Y CB -1.644 36.870 38.460 0.090 0.000 1.004 85 Y HN 0.573 nan 8.280 nan 0.000 0.501 86 T N -3.659 111.050 114.554 0.258 0.000 3.067 86 T HA 0.021 4.370 4.350 -0.001 0.000 0.257 86 T C 1.253 176.039 174.700 0.143 0.000 1.105 86 T CA 1.381 63.577 62.100 0.160 0.000 1.104 86 T CB -0.617 68.324 68.868 0.122 0.000 0.925 86 T HN 0.486 nan 8.240 nan 0.000 0.498 87 T N -1.407 113.257 114.554 0.183 0.000 6.412 87 T HA -0.230 4.119 4.350 -0.001 0.000 0.279 87 T C -0.112 174.729 174.700 0.235 0.000 2.177 87 T CA 0.841 63.075 62.100 0.223 0.000 3.599 87 T CB -2.992 65.978 68.868 0.171 0.000 1.259 87 T HN 0.740 nan 8.240 nan 0.000 1.146 88 N N 1.654 120.443 118.700 0.148 0.000 2.479 88 N HA 0.341 5.080 4.740 -0.001 0.000 0.257 88 N C -0.270 175.261 175.510 0.036 0.000 1.232 88 N CA -0.200 52.892 53.050 0.069 0.000 0.920 88 N CB 0.369 38.874 38.487 0.029 0.000 1.105 88 N HN 0.439 nan 8.380 nan 0.000 0.444 89 K N 1.534 121.877 120.400 -0.095 0.000 2.267 89 K HA 0.162 4.481 4.320 -0.001 0.000 0.282 89 K C 0.285 176.752 176.600 -0.221 0.000 1.078 89 K CA -0.369 55.757 56.287 -0.269 0.000 0.903 89 K CB 1.289 33.543 32.500 -0.410 0.000 1.111 89 K HN 0.306 nan 8.250 nan 0.000 0.475 90 V N 2.308 122.108 119.914 -0.191 0.000 2.871 90 V HA -0.073 4.046 4.120 -0.001 0.000 0.256 90 V C 0.263 176.081 176.094 -0.461 0.000 1.082 90 V CA 1.002 63.162 62.300 -0.234 0.000 1.105 90 V CB -0.749 31.023 31.823 -0.084 0.000 0.713 90 V HN 0.762 nan 8.190 nan 0.000 0.473 91 H N -2.270 116.665 119.070 -0.225 0.000 2.932 91 H HA 0.685 5.240 4.556 -0.002 0.000 0.307 91 H C -0.945 174.183 175.328 -0.332 0.000 1.391 91 H CA -0.067 55.839 56.048 -0.237 0.000 1.130 91 H CB 1.745 31.387 29.762 -0.201 0.000 1.836 91 H HN 0.086 nan 8.280 nan 0.000 0.522 92 A N 1.919 124.687 122.820 -0.087 0.000 2.513 92 A HA 0.450 4.769 4.320 -0.001 0.000 0.285 92 A C -1.502 175.974 177.584 -0.181 0.000 1.047 92 A CA -0.389 51.521 52.037 -0.212 0.000 0.864 92 A CB 0.319 19.177 19.000 -0.238 0.000 1.373 92 A HN 0.488 nan 8.150 nan 0.000 0.403 93 I N 3.476 123.892 120.570 -0.258 0.000 2.312 93 I HA 0.313 4.482 4.170 -0.001 0.000 0.290 93 I C -2.362 173.584 176.117 -0.285 0.000 1.008 93 I CA -2.167 58.931 61.300 -0.337 0.000 1.226 93 I CB 2.169 39.797 38.000 -0.620 0.000 1.371 93 I HN 0.322 nan 8.210 nan 0.000 0.468 94 P HA 0.180 nan 4.420 nan 0.000 0.275 94 P C -0.741 176.493 177.300 -0.108 0.000 1.276 94 P CA -0.016 63.007 63.100 -0.128 0.000 0.782 94 P CB 0.306 31.957 31.700 -0.081 0.000 0.851 95 L N 4.474 125.636 121.223 -0.102 0.000 2.349 95 L HA 0.257 4.596 4.340 -0.001 0.000 0.275 95 L C 1.633 178.506 176.870 0.006 0.000 1.115 95 L CA -0.750 54.072 54.840 -0.029 0.000 0.820 95 L CB 0.979 43.011 42.059 -0.045 0.000 1.135 95 L HN 0.324 nan 8.230 nan 0.000 0.445 96 R N 0.503 121.042 120.500 0.065 0.000 2.241 96 R HA -0.015 4.324 4.340 -0.001 0.000 0.224 96 R C 0.462 176.782 176.300 0.033 0.000 1.101 96 R CA 0.232 56.359 56.100 0.045 0.000 0.995 96 R CB -0.611 29.722 30.300 0.056 0.000 0.870 96 R HN 0.455 nan 8.270 nan 0.000 0.463 97 S N -0.696 115.018 115.700 0.024 0.000 2.603 97 S HA 0.298 4.768 4.470 -0.001 0.000 0.274 97 S C 0.149 174.704 174.600 -0.075 0.000 1.168 97 S CA -0.347 57.868 58.200 0.026 0.000 0.963 97 S CB 1.282 64.540 63.200 0.097 0.000 1.078 97 S HN 0.244 nan 8.310 nan 0.000 0.477 98 S N 2.949 118.496 115.700 -0.255 0.000 2.593 98 S HA 0.106 4.575 4.470 -0.001 0.000 0.217 98 S C 0.178 174.382 174.600 -0.660 0.000 0.966 98 S CA -0.359 57.565 58.200 -0.459 0.000 0.914 98 S CB -0.462 62.392 63.200 -0.577 0.000 0.776 98 S HN 0.758 nan 8.310 nan 0.000 0.523 99 W N 2.457 123.700 121.300 -0.095 0.000 1.564 99 W HA 0.511 5.170 4.660 -0.001 0.000 0.448 99 W C 0.217 176.628 176.519 -0.180 0.000 0.601 99 W CA -0.834 56.416 57.345 -0.159 0.000 2.326 99 W CB -0.334 29.043 29.460 -0.138 0.000 1.355 99 W HN 0.025 nan 8.180 nan 0.000 0.382 100 V N 3.292 123.122 119.914 -0.141 0.000 2.488 100 V HA 0.089 4.208 4.120 -0.001 0.000 0.277 100 V C 0.672 176.670 176.094 -0.159 0.000 1.046 100 V CA 0.372 62.614 62.300 -0.096 0.000 0.986 100 V CB 1.197 32.981 31.823 -0.064 0.000 0.989 100 V HN 0.500 nan 8.190 nan 0.000 0.475 101 M N 4.632 124.183 119.600 -0.081 0.000 2.331 101 M HA 0.263 4.742 4.480 -0.001 0.000 0.266 101 M C 0.448 176.795 176.300 0.078 0.000 1.055 101 M CA 0.273 55.542 55.300 -0.052 0.000 1.048 101 M CB 1.009 33.575 32.600 -0.057 0.000 1.460 101 M HN 0.709 nan 8.290 nan 0.000 0.519 102 T N -0.098 114.491 114.554 0.058 0.000 2.830 102 T HA 0.529 4.878 4.350 -0.001 0.000 0.322 102 T C -1.989 172.743 174.700 0.053 0.000 1.501 102 T CA -0.760 61.377 62.100 0.061 0.000 1.036 102 T CB 1.536 70.427 68.868 0.038 0.000 1.379 102 T HN 0.388 nan 8.240 nan 0.000 0.493 103 C N 1.502 120.840 119.300 0.063 0.000 3.086 103 C HA 1.027 5.486 4.460 -0.001 0.000 0.311 103 C C -0.761 174.298 174.990 0.115 0.000 1.260 103 C CA -0.659 58.414 59.018 0.092 0.000 1.426 103 C CB 0.552 28.355 27.740 0.106 0.000 1.826 103 C HN 1.277 nan 8.230 nan 0.000 0.474 104 A N 1.503 124.446 122.820 0.205 0.000 2.402 104 A HA 0.674 4.993 4.320 -0.001 0.000 0.291 104 A C -1.619 176.382 177.584 0.696 0.000 1.051 104 A CA -0.219 52.030 52.037 0.354 0.000 0.716 104 A CB 0.878 19.987 19.000 0.182 0.000 1.223 104 A HN 1.100 nan 8.150 nan 0.000 0.425 105 Y N 2.288 123.060 120.300 0.787 0.000 2.365 105 Y HA 0.519 5.068 4.550 -0.001 0.000 0.340 105 Y C 0.760 176.838 175.900 0.296 0.000 1.016 105 Y CA -0.734 57.598 58.100 0.388 0.000 1.196 105 Y CB 0.930 39.471 38.460 0.135 0.000 1.167 105 Y HN 0.914 nan 8.280 nan 0.000 0.509 106 A N 8.179 131.165 122.820 0.277 0.000 2.445 106 A HA 0.264 4.583 4.320 -0.001 0.000 0.242 106 A C -1.602 175.936 177.584 -0.078 0.000 1.075 106 A CA -1.055 50.851 52.037 -0.218 0.000 0.777 106 A CB -0.008 18.466 19.000 -0.877 0.000 1.013 106 A HN 0.687 nan 8.150 nan 0.000 0.493 107 P HA -0.175 nan 4.420 nan 0.000 0.216 107 P C 1.708 178.958 177.300 -0.083 0.000 1.150 107 P CA 2.032 65.107 63.100 -0.042 0.000 0.837 107 P CB 0.116 31.823 31.700 0.012 0.000 0.786 108 S N -1.824 113.831 115.700 -0.075 0.000 2.436 108 S HA 0.104 4.573 4.470 -0.001 0.000 0.228 108 S C 1.841 176.409 174.600 -0.054 0.000 1.014 108 S CA 1.026 59.198 58.200 -0.047 0.000 0.950 108 S CB -1.302 61.894 63.200 -0.006 0.000 0.784 108 S HN 0.287 nan 8.310 nan 0.000 0.504 109 G N 1.263 110.018 108.800 -0.075 0.000 2.176 109 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.253 109 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.253 109 G C 0.636 175.597 174.900 0.103 0.000 0.979 109 G CA 0.442 45.517 45.100 -0.042 0.000 0.641 109 G HN 0.596 nan 8.290 nan 0.000 0.530 110 N N -1.140 117.609 118.700 0.082 0.000 2.250 110 N HA 0.198 4.937 4.740 -0.001 0.000 0.181 110 N C 0.581 176.014 175.510 -0.129 0.000 1.017 110 N CA 1.013 54.064 53.050 0.002 0.000 0.866 110 N CB 0.064 38.599 38.487 0.080 0.000 0.985 110 N HN 0.512 nan 8.380 nan 0.000 0.429 111 Y N -0.836 119.425 120.300 -0.066 0.000 2.686 111 Y HA 0.691 5.240 4.550 -0.001 0.000 0.330 111 Y C -0.107 175.809 175.900 0.028 0.000 1.082 111 Y CA -1.079 56.999 58.100 -0.036 0.000 1.158 111 Y CB 1.005 39.412 38.460 -0.088 0.000 1.333 111 Y HN -0.380 nan 8.280 nan 0.000 0.519 112 V N -0.288 119.891 119.914 0.441 0.000 3.204 112 V HA 0.930 5.049 4.120 -0.001 0.000 0.298 112 V C -1.669 174.792 176.094 0.611 0.000 1.328 112 V CA -0.518 62.058 62.300 0.461 0.000 1.035 112 V CB 1.938 33.803 31.823 0.070 0.000 1.095 112 V HN 1.100 nan 8.190 nan 0.000 0.442 113 A N 2.746 125.855 122.820 0.482 0.000 2.569 113 A HA 1.064 5.384 4.320 -0.001 0.000 0.290 113 A C -0.589 177.092 177.584 0.161 0.000 1.136 113 A CA -0.019 52.159 52.037 0.236 0.000 0.710 113 A CB 1.493 20.410 19.000 -0.139 0.000 1.303 113 A HN 2.519 nan 8.150 nan 0.000 0.413 114 C N -1.944 117.415 119.300 0.098 0.000 3.176 114 C HA 0.986 5.445 4.460 -0.001 0.000 0.343 114 C C -0.043 174.966 174.990 0.032 0.000 1.332 114 C CA 0.100 59.162 59.018 0.074 0.000 1.200 114 C CB 1.034 28.840 27.740 0.110 0.000 1.440 114 C HN 2.727 nan 8.230 nan 0.000 0.458 115 G N -0.706 108.107 108.800 0.021 0.000 2.441 115 G HA2 0.960 4.920 3.960 -0.001 0.000 0.294 115 G HA3 0.960 4.920 3.960 -0.001 0.000 0.294 115 G C -0.450 174.466 174.900 0.026 0.000 1.393 115 G CA 0.350 45.456 45.100 0.010 0.000 0.796 115 G HN 2.629 nan 8.290 nan 0.000 0.494 116 G N -1.718 107.111 108.800 0.047 0.000 2.825 116 G HA2 0.347 4.306 3.960 -0.001 0.000 0.100 116 G HA3 0.347 4.306 3.960 -0.001 0.000 0.100 116 G C 0.750 175.717 174.900 0.110 0.000 1.195 116 G CA 0.052 45.192 45.100 0.067 0.000 1.317 116 G HN 0.952 nan 8.290 nan 0.000 0.632 117 L N 2.061 123.346 121.223 0.105 0.000 2.450 117 L HA 0.036 4.375 4.340 -0.001 0.000 0.224 117 L C 2.186 179.105 176.870 0.081 0.000 1.149 117 L CA 1.652 56.544 54.840 0.086 0.000 0.816 117 L CB -0.355 41.714 42.059 0.017 0.000 0.932 117 L HN 0.638 nan 8.230 nan 0.000 0.449 118 D N -1.749 118.707 120.400 0.094 0.000 2.347 118 D HA -0.150 4.490 4.640 -0.001 0.000 0.213 118 D C 0.593 176.929 176.300 0.060 0.000 0.985 118 D CA 0.223 54.266 54.000 0.070 0.000 0.879 118 D CB -0.290 40.551 40.800 0.068 0.000 0.919 118 D HN 0.147 nan 8.370 nan 0.000 0.526 119 N N -0.563 118.181 118.700 0.074 0.000 2.828 119 N HA -0.132 4.607 4.740 -0.001 0.000 0.248 119 N C -0.820 174.733 175.510 0.073 0.000 1.044 119 N CA 0.683 53.783 53.050 0.084 0.000 0.851 119 N CB -1.138 37.404 38.487 0.092 0.000 1.136 119 N HN 0.377 nan 8.380 nan 0.000 0.572 120 I N 0.067 120.647 120.570 0.018 0.000 2.562 120 I HA 0.328 4.497 4.170 -0.001 0.000 0.301 120 I C 0.543 176.593 176.117 -0.112 0.000 1.003 120 I CA -0.912 60.352 61.300 -0.060 0.000 1.127 120 I CB 1.754 39.716 38.000 -0.063 0.000 1.304 120 I HN 0.128 nan 8.210 nan 0.000 0.446 121 C N 4.616 123.763 119.300 -0.254 0.000 2.281 121 C HA 0.641 5.100 4.460 -0.001 0.000 0.323 121 C C 0.299 175.104 174.990 -0.309 0.000 1.270 121 C CA -0.104 58.740 59.018 -0.290 0.000 1.559 121 C CB -0.099 27.362 27.740 -0.464 0.000 2.239 121 C HN 0.800 nan 8.230 nan 0.000 0.488 122 S N 6.605 122.176 115.700 -0.215 0.000 2.442 122 S HA 0.580 5.049 4.470 -0.001 0.000 0.297 122 S C -0.408 173.991 174.600 -0.336 0.000 1.131 122 S CA -0.458 57.559 58.200 -0.305 0.000 1.092 122 S CB 0.634 63.672 63.200 -0.271 0.000 0.998 122 S HN 0.648 nan 8.310 nan 0.000 0.478 123 I N 3.935 124.288 120.570 -0.361 0.000 2.304 123 I HA 0.286 4.455 4.170 -0.001 0.000 0.291 123 I C -0.863 175.122 176.117 -0.220 0.000 1.018 123 I CA -0.745 60.480 61.300 -0.125 0.000 1.260 123 I CB -0.150 37.837 38.000 -0.022 0.000 1.390 123 I HN 0.566 nan 8.210 nan 0.000 0.475 124 Y N 4.341 124.746 120.300 0.175 0.000 2.331 124 Y HA 0.287 4.836 4.550 -0.001 0.000 0.338 124 Y C 0.695 176.622 175.900 0.044 0.000 0.976 124 Y CA -0.691 57.451 58.100 0.070 0.000 1.137 124 Y CB 1.040 39.488 38.460 -0.019 0.000 1.172 124 Y HN 0.496 nan 8.280 nan 0.000 0.478 125 N N 3.459 122.178 118.700 0.033 0.000 2.414 125 N HA 0.186 4.925 4.740 -0.001 0.000 0.256 125 N C 0.225 175.602 175.510 -0.222 0.000 1.029 125 N CA 0.001 52.861 53.050 -0.317 0.000 0.948 125 N CB 0.766 39.023 38.487 -0.383 0.000 1.102 125 N HN 0.751 nan 8.380 nan 0.000 0.496 126 L N 2.040 123.117 121.223 -0.245 0.000 2.313 126 L HA 0.063 4.402 4.340 -0.001 0.000 0.214 126 L C 1.090 177.901 176.870 -0.098 0.000 1.119 126 L CA 0.721 55.456 54.840 -0.175 0.000 0.809 126 L CB -0.080 41.929 42.059 -0.082 0.000 0.933 126 L HN 0.387 nan 8.230 nan 0.000 0.449 127 K N -0.053 120.254 120.400 -0.154 0.000 2.551 127 K HA 0.072 4.391 4.320 -0.001 0.000 0.204 127 K C 0.238 176.793 176.600 -0.076 0.000 1.033 127 K CA 0.076 56.305 56.287 -0.096 0.000 1.187 127 K CB -0.534 31.895 32.500 -0.118 0.000 0.900 127 K HN -0.034 nan 8.250 nan 0.000 0.499 128 T N 2.166 116.679 114.554 -0.069 0.000 3.333 128 T HA 0.013 4.362 4.350 -0.001 0.000 0.240 128 T C 1.176 175.867 174.700 -0.017 0.000 0.961 128 T CA -0.119 61.956 62.100 -0.041 0.000 1.215 128 T CB 0.111 68.960 68.868 -0.032 0.000 1.031 128 T HN 0.074 nan 8.240 nan 0.000 0.709 129 R N 2.117 122.607 120.500 -0.016 0.000 2.228 129 R HA -0.184 4.155 4.340 -0.001 0.000 0.259 129 R C 1.791 178.089 176.300 -0.003 0.000 1.183 129 R CA 1.464 57.560 56.100 -0.007 0.000 1.002 129 R CB -0.138 30.158 30.300 -0.006 0.000 0.879 129 R HN 0.722 nan 8.270 nan 0.000 0.467 130 E N -0.970 119.228 120.200 -0.003 0.000 2.333 130 E HA -0.067 4.282 4.350 -0.001 0.000 0.198 130 E C 1.269 177.869 176.600 0.001 0.000 1.007 130 E CA 0.790 57.190 56.400 -0.001 0.000 0.845 130 E CB 0.131 29.830 29.700 -0.001 0.000 0.766 130 E HN 0.562 nan 8.360 nan 0.000 0.507 131 G N -0.201 108.602 108.800 0.004 0.000 1.927 131 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.076 131 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.076 131 G C -0.123 174.795 174.900 0.030 0.000 0.850 131 G CA -0.386 44.721 45.100 0.011 0.000 1.089 131 G HN 0.027 nan 8.290 nan 0.000 0.317 132 N N -0.766 117.954 118.700 0.032 0.000 2.948 132 N HA 0.638 5.377 4.740 -0.001 0.000 0.323 132 N C -0.669 174.843 175.510 0.004 0.000 1.374 132 N CA 0.186 53.273 53.050 0.061 0.000 0.765 132 N CB 1.270 39.797 38.487 0.066 0.000 1.152 132 N HN 0.296 nan 8.380 nan 0.000 0.528 133 V N 0.474 120.366 119.914 -0.035 0.000 2.628 133 V HA 0.577 4.696 4.120 -0.001 0.000 0.306 133 V C -0.177 175.934 176.094 0.028 0.000 1.045 133 V CA -0.610 61.664 62.300 -0.044 0.000 0.905 133 V CB 1.819 33.547 31.823 -0.158 0.000 0.997 133 V HN 0.572 nan 8.190 nan 0.000 0.436 134 R N 1.890 122.448 120.500 0.096 0.000 2.668 134 R HA 0.651 4.990 4.340 -0.001 0.000 0.272 134 R C -1.368 175.012 176.300 0.134 0.000 1.019 134 R CA -0.661 55.511 56.100 0.120 0.000 0.894 134 R CB 2.199 32.528 30.300 0.049 0.000 1.228 134 R HN 0.578 nan 8.270 nan 0.000 0.460 135 V N 3.181 123.149 119.914 0.089 0.000 2.584 135 V HA -0.050 4.069 4.120 -0.001 0.000 0.303 135 V C 0.692 176.703 176.094 -0.139 0.000 1.035 135 V CA 0.605 62.768 62.300 -0.228 0.000 1.172 135 V CB 1.054 32.719 31.823 -0.264 0.000 0.896 135 V HN 0.909 nan 8.190 nan 0.000 0.486 136 S N 3.654 119.260 115.700 -0.156 0.000 2.441 136 S HA 0.208 4.677 4.470 -0.001 0.000 0.224 136 S C 0.742 175.304 174.600 -0.063 0.000 1.043 136 S CA 0.288 58.460 58.200 -0.047 0.000 0.948 136 S CB 0.139 63.369 63.200 0.050 0.000 0.810 136 S HN 0.725 nan 8.310 nan 0.000 0.504 137 R N 1.106 121.529 120.500 -0.128 0.000 2.740 137 R HA 0.508 4.847 4.340 -0.001 0.000 0.273 137 R C -1.347 174.825 176.300 -0.212 0.000 0.998 137 R CA -0.347 55.675 56.100 -0.130 0.000 0.900 137 R CB 1.440 31.681 30.300 -0.099 0.000 1.223 137 R HN 0.185 nan 8.270 nan 0.000 0.466 138 E N 3.006 123.092 120.200 -0.190 0.000 2.255 138 E HA 0.306 4.655 4.350 -0.001 0.000 0.256 138 E C -0.548 175.895 176.600 -0.261 0.000 0.887 138 E CA -0.515 55.752 56.400 -0.222 0.000 0.782 138 E CB 2.165 31.774 29.700 -0.150 0.000 1.214 138 E HN 0.292 nan 8.360 nan 0.000 0.417 139 L N 2.561 123.512 121.223 -0.454 0.000 2.282 139 L HA 0.485 4.824 4.340 -0.001 0.000 0.287 139 L C 0.142 176.633 176.870 -0.631 0.000 1.075 139 L CA -0.523 53.842 54.840 -0.792 0.000 0.839 139 L CB 0.578 41.618 42.059 -1.699 0.000 1.219 139 L HN 0.446 nan 8.230 nan 0.000 0.434 140 A N 2.171 124.881 122.820 -0.183 0.000 2.317 140 A HA 0.832 5.151 4.320 -0.001 0.000 0.327 140 A C 0.708 178.480 177.584 0.314 0.000 1.178 140 A CA 0.350 52.413 52.037 0.042 0.000 0.817 140 A CB 1.446 20.463 19.000 0.029 0.000 1.189 140 A HN 0.855 nan 8.150 nan 0.000 0.489 141 G N 0.517 109.494 108.800 0.296 0.000 4.073 141 G HA2 0.058 4.017 3.960 -0.001 0.000 0.183 141 G HA3 0.058 4.017 3.960 -0.001 0.000 0.183 141 G C 0.120 175.084 174.900 0.108 0.000 0.873 141 G CA -0.361 44.853 45.100 0.189 0.000 0.937 141 G HN 0.711 nan 8.290 nan 0.000 0.344 142 H N 1.644 120.854 119.070 0.232 0.000 2.871 142 H HA 0.354 4.909 4.556 -0.002 0.000 0.355 142 H C 1.074 176.437 175.328 0.058 0.000 1.092 142 H CA 1.427 57.547 56.048 0.120 0.000 1.420 142 H CB 1.517 31.350 29.762 0.119 0.000 1.400 142 H HN 0.292 nan 8.280 nan 0.000 0.604 143 T N 0.107 114.762 114.554 0.168 0.000 3.228 143 T HA 0.442 4.791 4.350 -0.001 0.000 0.278 143 T C 0.631 175.354 174.700 0.040 0.000 1.014 143 T CA -0.142 62.008 62.100 0.082 0.000 0.904 143 T CB -0.048 68.853 68.868 0.056 0.000 1.110 143 T HN 0.659 nan 8.240 nan 0.000 0.541 144 G N 0.826 109.633 108.800 0.011 0.000 2.684 144 G HA2 0.535 4.495 3.960 -0.001 0.000 0.290 144 G HA3 0.535 4.495 3.960 -0.001 0.000 0.290 144 G C -0.994 173.847 174.900 -0.099 0.000 1.425 144 G CA -1.210 43.844 45.100 -0.078 0.000 0.822 144 G HN 0.423 nan 8.290 nan 0.000 0.482 145 Y N -0.657 119.620 120.300 -0.039 0.000 2.550 145 Y HA 0.549 5.098 4.550 -0.001 0.000 0.343 145 Y C 0.272 176.117 175.900 -0.092 0.000 1.245 145 Y CA -1.109 56.962 58.100 -0.049 0.000 1.462 145 Y CB 0.566 38.999 38.460 -0.045 0.000 1.340 145 Y HN 0.362 nan 8.280 nan 0.000 0.604 146 L N 3.632 124.917 121.223 0.104 0.000 2.278 146 L HA 0.232 4.571 4.340 -0.001 0.000 0.287 146 L C 0.981 177.925 176.870 0.122 0.000 1.072 146 L CA 0.560 55.393 54.840 -0.012 0.000 0.819 146 L CB 0.805 42.862 42.059 -0.003 0.000 1.176 146 L HN 0.949 nan 8.230 nan 0.000 0.435 147 S N 2.562 118.305 115.700 0.071 0.000 2.486 147 S HA 0.151 4.621 4.470 -0.001 0.000 0.220 147 S C 0.522 175.161 174.600 0.066 0.000 1.011 147 S CA -0.030 58.266 58.200 0.161 0.000 0.921 147 S CB -0.056 63.242 63.200 0.164 0.000 0.785 147 S HN 0.616 nan 8.310 nan 0.000 0.517 148 C N 0.643 119.945 119.300 0.003 0.000 3.289 148 C HA 0.691 5.150 4.460 -0.001 0.000 0.354 148 C C -1.608 173.348 174.990 -0.056 0.000 1.201 148 C CA -0.635 58.374 59.018 -0.016 0.000 1.199 148 C CB 0.798 28.534 27.740 -0.007 0.000 1.511 148 C HN 0.936 nan 8.230 nan 0.000 0.506 149 C N 4.221 123.472 119.300 -0.081 0.000 3.082 149 C HA 0.963 5.422 4.460 -0.001 0.000 0.324 149 C C -1.428 173.480 174.990 -0.136 0.000 1.210 149 C CA -0.597 58.345 59.018 -0.128 0.000 1.366 149 C CB 1.840 29.480 27.740 -0.167 0.000 1.756 149 C HN 1.013 nan 8.230 nan 0.000 0.485 150 R N 1.647 122.060 120.500 -0.146 0.000 2.548 150 R HA 0.523 4.862 4.340 -0.001 0.000 0.280 150 R C -1.546 174.753 176.300 -0.001 0.000 1.061 150 R CA -0.507 55.571 56.100 -0.036 0.000 0.915 150 R CB 1.490 31.784 30.300 -0.011 0.000 1.210 150 R HN 0.840 nan 8.270 nan 0.000 0.442 151 F N 2.355 122.339 119.950 0.057 0.000 2.389 151 F HA 0.228 4.754 4.527 -0.002 0.000 0.337 151 F C 1.977 177.805 175.800 0.046 0.000 1.112 151 F CA -0.250 57.777 58.000 0.045 0.000 1.192 151 F CB 0.838 39.882 39.000 0.073 0.000 1.185 151 F HN 0.320 nan 8.300 nan 0.000 0.552 152 L N 0.643 122.003 121.223 0.229 0.000 2.253 152 L HA 0.151 4.490 4.340 -0.001 0.000 0.205 152 L C -0.127 176.827 176.870 0.141 0.000 1.078 152 L CA 0.583 55.510 54.840 0.145 0.000 0.805 152 L CB -0.264 41.856 42.059 0.102 0.000 0.963 152 L HN 0.675 nan 8.230 nan 0.000 0.459 153 D N -2.859 117.636 120.400 0.158 0.000 2.798 153 D HA -0.044 4.595 4.640 -0.001 0.000 0.265 153 D C -0.596 175.738 176.300 0.058 0.000 1.223 153 D CA -0.409 53.638 54.000 0.077 0.000 0.743 153 D CB 0.849 41.680 40.800 0.053 0.000 1.276 153 D HN -0.257 nan 8.370 nan 0.000 0.421 154 D N 0.080 120.438 120.400 -0.069 0.000 2.346 154 D HA -0.194 4.445 4.640 -0.001 0.000 0.202 154 D C 1.205 177.415 176.300 -0.151 0.000 1.007 154 D CA 1.402 55.271 54.000 -0.218 0.000 0.923 154 D CB -0.112 40.605 40.800 -0.137 0.000 0.891 154 D HN 0.385 nan 8.370 nan 0.000 0.460 155 N N -0.359 118.328 118.700 -0.022 0.000 2.405 155 N HA 0.014 4.753 4.740 -0.001 0.000 0.175 155 N C 0.193 175.732 175.510 0.048 0.000 1.051 155 N CA 0.364 53.416 53.050 0.003 0.000 0.899 155 N CB 0.631 39.130 38.487 0.019 0.000 1.000 155 N HN 0.306 nan 8.380 nan 0.000 0.451 156 Q N 0.218 120.075 119.800 0.095 0.000 2.416 156 Q HA 0.591 4.930 4.340 -0.001 0.000 0.281 156 Q C -1.517 174.556 176.000 0.122 0.000 1.067 156 Q CA -0.457 55.409 55.803 0.106 0.000 0.809 156 Q CB 3.409 32.202 28.738 0.092 0.000 1.418 156 Q HN 0.062 nan 8.270 nan 0.000 0.411 157 I N 1.140 121.745 120.570 0.058 0.000 2.692 157 I HA 0.513 4.683 4.170 -0.001 0.000 0.293 157 I C -1.341 174.780 176.117 0.006 0.000 1.200 157 I CA -1.061 60.197 61.300 -0.070 0.000 1.036 157 I CB 1.808 39.554 38.000 -0.424 0.000 1.258 157 I HN 0.541 nan 8.210 nan 0.000 0.421 158 V N 3.065 122.914 119.914 -0.108 0.000 2.612 158 V HA 0.871 4.991 4.120 -0.001 0.000 0.301 158 V C -0.108 175.910 176.094 -0.126 0.000 1.046 158 V CA -0.057 62.133 62.300 -0.184 0.000 0.946 158 V CB 1.252 32.662 31.823 -0.688 0.000 1.003 158 V HN 0.819 nan 8.190 nan 0.000 0.459 159 T N 0.769 115.341 114.554 0.030 0.000 2.900 159 T HA 0.774 5.123 4.350 -0.001 0.000 0.295 159 T C -0.238 174.491 174.700 0.048 0.000 1.044 159 T CA -0.164 61.987 62.100 0.086 0.000 0.995 159 T CB 1.581 70.644 68.868 0.326 0.000 1.072 159 T HN 1.363 nan 8.240 nan 0.000 0.473 160 S N 1.298 116.958 115.700 -0.066 0.000 2.578 160 S HA 0.867 5.336 4.470 -0.001 0.000 0.301 160 S C -0.356 174.064 174.600 -0.301 0.000 1.091 160 S CA -0.837 57.292 58.200 -0.119 0.000 1.032 160 S CB 1.656 64.821 63.200 -0.058 0.000 1.064 160 S HN 1.169 nan 8.310 nan 0.000 0.508 161 S N -0.205 115.266 115.700 -0.381 0.000 2.579 161 S HA 0.621 5.090 4.470 -0.001 0.000 0.272 161 S C 0.945 175.223 174.600 -0.537 0.000 1.141 161 S CA -0.228 57.640 58.200 -0.553 0.000 0.843 161 S CB 0.951 63.619 63.200 -0.886 0.000 1.122 161 S HN 1.154 nan 8.310 nan 0.000 0.468 162 G N 1.323 109.555 108.800 -0.947 0.000 2.535 162 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.218 162 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.218 162 G C 0.717 175.379 174.900 -0.395 0.000 1.122 162 G CA 1.006 45.542 45.100 -0.939 0.000 0.769 162 G HN 0.892 nan 8.290 nan 0.000 0.549 163 D N 0.129 120.354 120.400 -0.292 0.000 2.352 163 D HA -0.049 4.590 4.640 -0.001 0.000 0.232 163 D C 1.440 177.711 176.300 -0.048 0.000 1.055 163 D CA 1.080 55.016 54.000 -0.107 0.000 0.891 163 D CB -0.961 39.827 40.800 -0.020 0.000 0.897 163 D HN 0.440 nan 8.370 nan 0.000 0.529 164 T N -4.642 109.865 114.554 -0.078 0.000 5.377 164 T HA -0.225 4.125 4.350 -0.001 0.000 0.273 164 T C 0.266 175.009 174.700 0.072 0.000 2.061 164 T CA 1.128 63.231 62.100 0.007 0.000 3.492 164 T CB -3.145 65.757 68.868 0.057 0.000 1.062 164 T HN 0.736 nan 8.240 nan 0.000 1.051 165 T N -2.374 112.203 114.554 0.037 0.000 2.887 165 T HA 0.786 5.135 4.350 -0.001 0.000 0.292 165 T C 0.019 174.762 174.700 0.071 0.000 1.087 165 T CA -0.410 61.736 62.100 0.077 0.000 1.009 165 T CB 2.183 71.120 68.868 0.114 0.000 1.203 165 T HN 0.585 nan 8.240 nan 0.000 0.518 166 C N 0.546 119.880 119.300 0.056 0.000 2.913 166 C HA 1.071 5.530 4.460 -0.001 0.000 0.322 166 C C 0.090 175.223 174.990 0.238 0.000 1.292 166 C CA -0.146 58.906 59.018 0.057 0.000 1.649 166 C CB 1.259 28.881 27.740 -0.197 0.000 2.139 166 C HN 1.366 nan 8.230 nan 0.000 0.475 167 A N 0.633 123.580 122.820 0.212 0.000 2.612 167 A HA 0.791 5.110 4.320 -0.001 0.000 0.293 167 A C -1.961 175.666 177.584 0.070 0.000 1.075 167 A CA -0.337 51.771 52.037 0.118 0.000 0.680 167 A CB 1.038 19.855 19.000 -0.304 0.000 1.279 167 A HN 0.891 nan 8.150 nan 0.000 0.411 168 L N 0.263 121.480 121.223 -0.010 0.000 2.346 168 L HA 0.954 5.293 4.340 -0.001 0.000 0.276 168 L C -1.692 175.066 176.870 -0.186 0.000 1.006 168 L CA -0.127 54.741 54.840 0.047 0.000 0.817 168 L CB 1.293 43.467 42.059 0.192 0.000 1.272 168 L HN 0.731 nan 8.230 nan 0.000 0.421 169 W N 2.265 123.543 121.300 -0.037 0.000 2.950 169 W HA 0.410 5.069 4.660 -0.001 0.000 0.340 169 W C -0.949 175.543 176.519 -0.045 0.000 1.139 169 W CA -0.563 56.748 57.345 -0.057 0.000 1.188 169 W CB 1.273 30.679 29.460 -0.090 0.000 1.426 169 W HN 0.399 nan 8.180 nan 0.000 0.531 170 D N 2.157 122.676 120.400 0.198 0.000 2.467 170 D HA 0.269 4.908 4.640 -0.001 0.000 0.220 170 D C 0.956 177.316 176.300 0.099 0.000 1.103 170 D CA -0.084 53.982 54.000 0.109 0.000 0.886 170 D CB 0.476 41.315 40.800 0.065 0.000 1.025 170 D HN 0.386 nan 8.370 nan 0.000 0.514 171 I N 2.104 122.711 120.570 0.061 0.000 2.091 171 I HA -0.296 3.873 4.170 -0.001 0.000 0.239 171 I C 2.135 178.259 176.117 0.012 0.000 1.061 171 I CA 1.062 62.368 61.300 0.009 0.000 1.317 171 I CB -0.146 37.830 38.000 -0.040 0.000 1.031 171 I HN 0.415 nan 8.210 nan 0.000 0.401 172 E N 0.458 120.666 120.200 0.013 0.000 2.169 172 E HA -0.273 4.077 4.350 -0.001 0.000 0.202 172 E C 1.981 178.599 176.600 0.030 0.000 1.016 172 E CA 2.311 58.726 56.400 0.024 0.000 0.817 172 E CB -0.229 29.486 29.700 0.026 0.000 0.736 172 E HN 0.332 nan 8.360 nan 0.000 0.462 173 T N -2.658 111.917 114.554 0.036 0.000 2.971 173 T HA 0.297 4.646 4.350 -0.001 0.000 0.252 173 T C 0.969 175.699 174.700 0.049 0.000 1.022 173 T CA 0.774 62.896 62.100 0.037 0.000 0.980 173 T CB 0.160 69.048 68.868 0.034 0.000 1.044 173 T HN 0.401 nan 8.240 nan 0.000 0.501 174 G N 1.778 110.618 108.800 0.067 0.000 2.162 174 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.260 174 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.260 174 G C -0.053 174.967 174.900 0.201 0.000 0.976 174 G CA 0.097 45.253 45.100 0.093 0.000 0.655 174 G HN 0.542 nan 8.290 nan 0.000 0.533 175 Q N -0.233 119.663 119.800 0.160 0.000 2.259 175 Q HA 0.448 4.787 4.340 -0.001 0.000 0.249 175 Q C 0.387 176.443 176.000 0.093 0.000 0.914 175 Q CA -0.395 55.481 55.803 0.122 0.000 0.904 175 Q CB 0.965 29.720 28.738 0.028 0.000 1.213 175 Q HN 0.444 nan 8.270 nan 0.000 0.428 176 Q N 1.325 121.023 119.800 -0.170 0.000 2.307 176 Q HA 0.028 4.368 4.340 -0.001 0.000 0.261 176 Q C 0.037 175.787 176.000 -0.417 0.000 1.051 176 Q CA 0.123 55.487 55.803 -0.731 0.000 0.911 176 Q CB 0.636 28.692 28.738 -1.137 0.000 1.227 176 Q HN 0.692 nan 8.270 nan 0.000 0.418 177 T N 2.280 116.645 114.554 -0.315 0.000 2.737 177 T HA -0.017 4.332 4.350 -0.001 0.000 0.265 177 T C 0.033 174.589 174.700 -0.241 0.000 1.038 177 T CA 1.381 63.366 62.100 -0.191 0.000 1.144 177 T CB 0.197 69.012 68.868 -0.088 0.000 0.866 177 T HN 0.605 nan 8.240 nan 0.000 0.434 178 T N 0.980 115.344 114.554 -0.316 0.000 2.923 178 T HA 0.462 4.811 4.350 -0.001 0.000 0.311 178 T C -1.025 173.405 174.700 -0.451 0.000 1.183 178 T CA -0.709 61.150 62.100 -0.402 0.000 1.020 178 T CB 2.245 70.801 68.868 -0.520 0.000 1.165 178 T HN -0.122 nan 8.240 nan 0.000 0.482 179 T N 2.461 116.744 114.554 -0.451 0.000 2.786 179 T HA 0.506 4.856 4.350 -0.001 0.000 0.283 179 T C -0.796 173.699 174.700 -0.342 0.000 0.992 179 T CA -0.459 61.463 62.100 -0.296 0.000 0.954 179 T CB 0.072 68.806 68.868 -0.223 0.000 0.934 179 T HN 0.402 nan 8.240 nan 0.000 0.440 180 F N 3.563 123.365 119.950 -0.248 0.000 2.425 180 F HA 0.267 4.793 4.527 -0.002 0.000 0.354 180 F C 1.571 177.120 175.800 -0.418 0.000 1.162 180 F CA -1.034 56.700 58.000 -0.443 0.000 1.250 180 F CB -0.186 38.248 39.000 -0.943 0.000 1.579 180 F HN 0.442 nan 8.300 nan 0.000 0.589 181 T N -1.775 112.796 114.554 0.027 0.000 2.882 181 T HA 0.705 5.054 4.350 -0.001 0.000 0.287 181 T C 0.917 175.818 174.700 0.335 0.000 1.014 181 T CA 0.146 62.321 62.100 0.125 0.000 1.049 181 T CB 1.895 70.811 68.868 0.080 0.000 1.001 181 T HN 0.701 nan 8.240 nan 0.000 0.525 182 G N 0.271 109.255 108.800 0.306 0.000 4.332 182 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.198 182 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.198 182 G C -0.003 175.036 174.900 0.231 0.000 1.460 182 G CA -0.607 44.667 45.100 0.289 0.000 0.900 182 G HN 0.871 nan 8.290 nan 0.000 0.325 183 H N 1.971 121.216 119.070 0.291 0.000 2.972 183 H HA 0.315 4.870 4.556 -0.001 0.000 0.343 183 H C 0.975 176.367 175.328 0.107 0.000 1.054 183 H CA 1.566 57.723 56.048 0.182 0.000 1.412 183 H CB 1.215 31.095 29.762 0.196 0.000 1.385 183 H HN 0.417 nan 8.280 nan 0.000 0.600 184 T N 0.696 115.382 114.554 0.220 0.000 3.268 184 T HA 0.502 4.851 4.350 -0.001 0.000 0.258 184 T C 0.589 175.341 174.700 0.087 0.000 0.966 184 T CA -0.206 61.968 62.100 0.123 0.000 0.952 184 T CB -0.127 68.796 68.868 0.092 0.000 1.132 184 T HN 0.706 nan 8.240 nan 0.000 0.536 185 G N -0.061 108.782 108.800 0.072 0.000 2.576 185 G HA2 0.484 4.444 3.960 -0.001 0.000 0.290 185 G HA3 0.484 4.444 3.960 -0.001 0.000 0.290 185 G C -1.992 172.888 174.900 -0.035 0.000 1.442 185 G CA -0.955 44.158 45.100 0.021 0.000 0.792 185 G HN 0.129 nan 8.290 nan 0.000 0.491 186 D N 0.361 120.734 120.400 -0.046 0.000 2.450 186 D HA 0.274 4.913 4.640 -0.001 0.000 0.247 186 D C 0.641 176.851 176.300 -0.149 0.000 1.162 186 D CA 0.254 54.189 54.000 -0.107 0.000 0.879 186 D CB 1.587 42.373 40.800 -0.023 0.000 1.163 186 D HN 0.162 nan 8.370 nan 0.000 0.472 187 V N 4.358 124.151 119.914 -0.202 0.000 2.427 187 V HA 0.009 4.128 4.120 -0.001 0.000 0.268 187 V C 1.233 177.260 176.094 -0.113 0.000 1.046 187 V CA -0.221 61.951 62.300 -0.214 0.000 0.970 187 V CB 1.126 32.862 31.823 -0.145 0.000 1.001 187 V HN 0.469 nan 8.190 nan 0.000 0.476 188 M N 2.379 121.947 119.600 -0.054 0.000 2.534 188 M HA 0.225 4.704 4.480 -0.001 0.000 0.263 188 M C 0.787 177.107 176.300 0.033 0.000 1.152 188 M CA 0.685 56.007 55.300 0.036 0.000 1.145 188 M CB 0.188 32.815 32.600 0.045 0.000 1.333 188 M HN 0.608 nan 8.290 nan 0.000 0.477 189 S N 0.402 116.108 115.700 0.011 0.000 2.607 189 S HA 0.816 5.285 4.470 -0.001 0.000 0.273 189 S C -1.721 172.906 174.600 0.046 0.000 1.148 189 S CA -0.759 57.456 58.200 0.025 0.000 0.833 189 S CB 1.675 64.889 63.200 0.023 0.000 1.130 189 S HN 0.181 nan 8.310 nan 0.000 0.470 190 L N 0.008 121.267 121.223 0.059 0.000 2.518 190 L HA 0.953 5.292 4.340 -0.001 0.000 0.257 190 L C -0.772 176.172 176.870 0.123 0.000 0.980 190 L CA -0.533 54.383 54.840 0.126 0.000 0.837 190 L CB 1.336 43.482 42.059 0.144 0.000 1.410 190 L HN 0.462 nan 8.230 nan 0.000 0.410 191 S N 1.236 117.059 115.700 0.205 0.000 2.575 191 S HA 0.786 5.256 4.470 -0.001 0.000 0.278 191 S C -1.400 173.475 174.600 0.459 0.000 1.139 191 S CA -0.372 57.988 58.200 0.267 0.000 0.954 191 S CB 1.162 64.495 63.200 0.221 0.000 1.054 191 S HN 0.710 nan 8.310 nan 0.000 0.483 192 L N 4.116 125.559 121.223 0.366 0.000 2.319 192 L HA 0.628 4.967 4.340 -0.001 0.000 0.280 192 L C 0.682 177.695 176.870 0.238 0.000 1.099 192 L CA 0.197 55.223 54.840 0.310 0.000 0.828 192 L CB 0.803 42.970 42.059 0.180 0.000 1.150 192 L HN 0.818 nan 8.230 nan 0.000 0.442 193 A N 6.382 129.206 122.820 0.008 0.000 2.462 193 A HA 0.375 4.694 4.320 -0.001 0.000 0.243 193 A C -1.388 176.061 177.584 -0.226 0.000 1.076 193 A CA -0.858 50.808 52.037 -0.618 0.000 0.773 193 A CB -0.359 18.245 19.000 -0.660 0.000 1.010 193 A HN 0.789 nan 8.150 nan 0.000 0.493 194 P HA -0.271 nan 4.420 nan 0.000 0.222 194 P C 0.442 177.721 177.300 -0.035 0.000 1.154 194 P CA 2.218 65.271 63.100 -0.080 0.000 0.874 194 P CB 0.036 31.683 31.700 -0.089 0.000 0.787 195 D N -3.444 116.930 120.400 -0.044 0.000 2.354 195 D HA -0.010 4.629 4.640 -0.001 0.000 0.209 195 D C 0.274 176.590 176.300 0.026 0.000 1.015 195 D CA 1.080 55.077 54.000 -0.004 0.000 0.867 195 D CB -1.310 39.487 40.800 -0.005 0.000 0.933 195 D HN 0.165 nan 8.370 nan 0.000 0.520 196 T N -2.255 112.320 114.554 0.036 0.000 4.141 196 T HA -0.307 4.042 4.350 -0.001 0.000 0.352 196 T C 0.765 175.524 174.700 0.098 0.000 0.756 196 T CA 1.269 63.416 62.100 0.078 0.000 1.958 196 T CB -2.469 66.446 68.868 0.080 0.000 1.848 196 T HN 0.580 nan 8.240 nan 0.000 0.872 197 R N 0.083 120.640 120.500 0.096 0.000 2.164 197 R HA 0.500 4.840 4.340 -0.001 0.000 0.198 197 R C 0.363 176.774 176.300 0.185 0.000 1.028 197 R CA 1.015 57.185 56.100 0.116 0.000 1.083 197 R CB 0.097 30.443 30.300 0.077 0.000 1.026 197 R HN 0.579 nan 8.270 nan 0.000 0.514 198 L N -1.455 119.887 121.223 0.199 0.000 2.397 198 L HA 0.672 5.012 4.340 -0.001 0.000 0.251 198 L C -0.813 176.308 176.870 0.418 0.000 1.064 198 L CA -1.672 53.347 54.840 0.298 0.000 0.859 198 L CB 0.954 43.143 42.059 0.217 0.000 1.468 198 L HN 0.082 nan 8.230 nan 0.000 0.411 199 F N -1.079 119.030 119.950 0.265 0.000 2.662 199 F HA 0.946 5.472 4.527 -0.001 0.000 0.312 199 F C -0.942 175.032 175.800 0.289 0.000 1.113 199 F CA -1.328 56.867 58.000 0.325 0.000 0.951 199 F CB 1.143 40.228 39.000 0.142 0.000 1.344 199 F HN 0.546 nan 8.300 nan 0.000 0.462 200 V N 0.137 120.108 119.914 0.094 0.000 2.815 200 V HA 0.942 5.061 4.120 -0.001 0.000 0.314 200 V C -0.536 175.553 176.094 -0.008 0.000 1.064 200 V CA -0.450 61.688 62.300 -0.272 0.000 0.952 200 V CB 1.019 32.215 31.823 -1.045 0.000 1.020 200 V HN 1.313 nan 8.190 nan 0.000 0.439 201 S N 1.194 116.950 115.700 0.092 0.000 2.547 201 S HA 0.860 5.329 4.470 -0.001 0.000 0.281 201 S C -0.156 174.563 174.600 0.197 0.000 1.118 201 S CA -0.100 58.255 58.200 0.257 0.000 0.947 201 S CB 1.393 64.922 63.200 0.549 0.000 1.053 201 S HN 1.696 nan 8.310 nan 0.000 0.482 202 G N 0.639 109.471 108.800 0.053 0.000 2.371 202 G HA2 0.779 4.738 3.960 -0.001 0.000 0.326 202 G HA3 0.779 4.738 3.960 -0.001 0.000 0.326 202 G C -0.439 174.383 174.900 -0.131 0.000 1.127 202 G CA -0.565 44.539 45.100 0.007 0.000 0.885 202 G HN 1.283 nan 8.290 nan 0.000 0.477 203 A N 0.428 123.143 122.820 -0.176 0.000 2.564 203 A HA 0.540 4.859 4.320 -0.001 0.000 0.288 203 A C 0.751 178.282 177.584 -0.088 0.000 1.164 203 A CA -0.399 51.482 52.037 -0.259 0.000 0.712 203 A CB 0.685 19.281 19.000 -0.673 0.000 1.303 203 A HN 0.843 nan 8.150 nan 0.000 0.418 204 C N 0.480 119.743 119.300 -0.060 0.000 2.491 204 C HA 0.016 4.475 4.460 -0.001 0.000 0.277 204 C C 1.331 176.335 174.990 0.024 0.000 1.455 204 C CA 1.180 60.197 59.018 -0.002 0.000 1.758 204 C CB -1.776 25.975 27.740 0.018 0.000 1.745 204 C HN 0.862 nan 8.230 nan 0.000 0.558 205 D N 0.299 120.720 120.400 0.035 0.000 2.319 205 D HA 0.294 4.933 4.640 -0.001 0.000 0.230 205 D C 1.118 177.473 176.300 0.092 0.000 1.094 205 D CA 0.702 54.746 54.000 0.073 0.000 0.856 205 D CB -0.454 40.411 40.800 0.108 0.000 0.915 205 D HN 0.278 nan 8.370 nan 0.000 0.517 206 A N -0.312 122.560 122.820 0.086 0.000 2.822 206 A HA -0.096 4.223 4.320 -0.001 0.000 0.287 206 A C 0.558 178.248 177.584 0.177 0.000 1.479 206 A CA 0.897 53.014 52.037 0.133 0.000 0.779 206 A CB -2.344 16.740 19.000 0.141 0.000 1.022 206 A HN 0.958 nan 8.150 nan 0.000 0.532 207 S N -1.656 114.144 115.700 0.166 0.000 2.541 207 S HA 0.918 5.387 4.470 -0.001 0.000 0.280 207 S C -0.231 174.515 174.600 0.244 0.000 1.112 207 S CA 0.218 58.526 58.200 0.179 0.000 0.925 207 S CB 1.919 65.209 63.200 0.150 0.000 1.067 207 S HN 2.054 nan 8.310 nan 0.000 0.479 208 A N 2.283 125.200 122.820 0.162 0.000 2.256 208 A HA 0.925 5.244 4.320 -0.001 0.000 0.318 208 A C -0.341 177.314 177.584 0.118 0.000 1.103 208 A CA -0.789 51.339 52.037 0.152 0.000 0.860 208 A CB 0.906 19.938 19.000 0.054 0.000 1.182 208 A HN 0.858 nan 8.150 nan 0.000 0.501 209 K N -0.258 120.121 120.400 -0.035 0.000 2.557 209 K HA 0.378 4.697 4.320 -0.001 0.000 0.257 209 K C -2.096 174.184 176.600 -0.533 0.000 0.933 209 K CA -0.629 55.427 56.287 -0.384 0.000 0.820 209 K CB 2.158 34.144 32.500 -0.856 0.000 1.330 209 K HN 0.494 nan 8.250 nan 0.000 0.432 210 L N 2.871 123.808 121.223 -0.476 0.000 2.275 210 L HA 0.545 4.884 4.340 -0.001 0.000 0.288 210 L C -1.740 174.778 176.870 -0.586 0.000 1.046 210 L CA 0.087 54.736 54.840 -0.318 0.000 0.805 210 L CB 0.433 42.532 42.059 0.067 0.000 1.193 210 L HN 0.509 nan 8.230 nan 0.000 0.426 211 W N 3.724 124.800 121.300 -0.374 0.000 2.702 211 W HA 0.380 5.039 4.660 -0.001 0.000 0.331 211 W C -0.437 176.036 176.519 -0.075 0.000 1.049 211 W CA -0.634 56.532 57.345 -0.299 0.000 1.230 211 W CB 1.197 30.229 29.460 -0.713 0.000 1.408 211 W HN 0.425 nan 8.180 nan 0.000 0.492 212 D N 2.180 122.787 120.400 0.345 0.000 2.347 212 D HA 0.109 4.748 4.640 -0.001 0.000 0.235 212 D C 0.992 177.588 176.300 0.493 0.000 1.149 212 D CA 0.059 54.249 54.000 0.316 0.000 0.850 212 D CB 1.889 42.812 40.800 0.205 0.000 1.061 212 D HN 0.228 nan 8.370 nan 0.000 0.487 213 V N 5.086 125.309 119.914 0.516 0.000 2.252 213 V HA -0.284 3.836 4.120 -0.001 0.000 0.249 213 V C 2.549 178.876 176.094 0.389 0.000 1.056 213 V CA 1.714 64.375 62.300 0.602 0.000 1.022 213 V CB -0.455 31.619 31.823 0.419 0.000 0.641 213 V HN 0.500 nan 8.190 nan 0.000 0.445 214 R N -0.006 120.639 120.500 0.242 0.000 2.115 214 R HA -0.080 4.259 4.340 -0.001 0.000 0.230 214 R C 2.049 178.408 176.300 0.099 0.000 1.111 214 R CA 1.140 57.324 56.100 0.140 0.000 0.976 214 R CB -0.244 30.121 30.300 0.108 0.000 0.870 214 R HN 0.535 nan 8.270 nan 0.000 0.445 215 E N -1.252 119.024 120.200 0.126 0.000 2.400 215 E HA 0.155 4.504 4.350 -0.001 0.000 0.195 215 E C 0.913 177.535 176.600 0.038 0.000 1.012 215 E CA 0.770 57.215 56.400 0.076 0.000 0.875 215 E CB 0.052 29.805 29.700 0.088 0.000 0.859 215 E HN 0.397 nan 8.360 nan 0.000 0.498 216 G N 1.821 110.659 108.800 0.063 0.000 2.283 216 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.280 216 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.280 216 G C 0.226 175.116 174.900 -0.016 0.000 1.029 216 G CA 0.858 45.805 45.100 -0.255 0.000 0.840 216 G HN 0.052 nan 8.290 nan 0.000 0.505 217 M N -1.103 118.636 119.600 0.231 0.000 2.644 217 M HA 0.436 4.915 4.480 -0.001 0.000 0.304 217 M C 0.344 176.830 176.300 0.311 0.000 1.215 217 M CA -1.194 54.250 55.300 0.239 0.000 0.871 217 M CB 1.749 34.407 32.600 0.096 0.000 1.740 217 M HN 0.321 nan 8.290 nan 0.000 0.464 218 C N 3.974 123.340 119.300 0.111 0.000 2.373 218 C HA 0.375 4.834 4.460 -0.001 0.000 0.354 218 C C 1.619 176.445 174.990 -0.273 0.000 1.249 218 C CA -0.321 58.461 59.018 -0.393 0.000 1.784 218 C CB -0.112 27.093 27.740 -0.891 0.000 2.408 218 C HN 0.884 nan 8.230 nan 0.000 0.542 219 R N 2.896 123.251 120.500 -0.242 0.000 2.072 219 R HA 0.047 4.386 4.340 -0.001 0.000 0.221 219 R C 0.597 176.755 176.300 -0.236 0.000 1.166 219 R CA 1.075 57.083 56.100 -0.154 0.000 0.917 219 R CB -0.291 29.970 30.300 -0.064 0.000 0.815 219 R HN 0.739 nan 8.270 nan 0.000 0.444 220 Q N -0.356 119.273 119.800 -0.285 0.000 2.252 220 Q HA 0.349 4.688 4.340 -0.001 0.000 0.256 220 Q C -1.065 174.594 176.000 -0.568 0.000 1.020 220 Q CA -0.394 55.146 55.803 -0.437 0.000 0.913 220 Q CB 2.365 30.783 28.738 -0.533 0.000 1.286 220 Q HN 0.032 nan 8.270 nan 0.000 0.480 221 T N 1.197 115.333 114.554 -0.696 0.000 3.031 221 T HA 0.472 4.821 4.350 -0.001 0.000 0.305 221 T C -1.423 172.934 174.700 -0.571 0.000 0.985 221 T CA -0.530 61.263 62.100 -0.512 0.000 1.008 221 T CB 0.242 68.899 68.868 -0.352 0.000 1.005 221 T HN 0.256 nan 8.240 nan 0.000 0.444 222 F N 2.876 122.721 119.950 -0.174 0.000 2.404 222 F HA 0.574 5.100 4.527 -0.001 0.000 0.354 222 F C 1.291 176.969 175.800 -0.203 0.000 1.122 222 F CA -0.786 57.071 58.000 -0.238 0.000 1.080 222 F CB 1.344 40.012 39.000 -0.555 0.000 1.131 222 F HN 0.502 nan 8.300 nan 0.000 0.471 223 T N -1.287 113.326 114.554 0.097 0.000 2.927 223 T HA 0.836 5.186 4.350 -0.001 0.000 0.286 223 T C 0.542 175.392 174.700 0.250 0.000 1.040 223 T CA -0.197 61.983 62.100 0.133 0.000 1.010 223 T CB 1.878 70.793 68.868 0.079 0.000 1.177 223 T HN 0.887 nan 8.240 nan 0.000 0.546 224 G N -0.497 108.417 108.800 0.190 0.000 3.211 224 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.202 224 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.202 224 G C -0.069 174.879 174.900 0.081 0.000 1.035 224 G CA -0.529 44.649 45.100 0.130 0.000 0.846 224 G HN 0.912 nan 8.290 nan 0.000 0.464 225 H N 1.362 120.547 119.070 0.192 0.000 2.803 225 H HA 0.384 4.939 4.556 -0.001 0.000 0.330 225 H C 0.870 176.247 175.328 0.083 0.000 1.057 225 H CA 0.450 56.576 56.048 0.130 0.000 1.458 225 H CB 1.429 31.279 29.762 0.145 0.000 1.470 225 H HN 0.419 nan 8.280 nan 0.000 0.560 226 E N 1.105 121.434 120.200 0.215 0.000 2.494 226 E HA 0.068 4.417 4.350 -0.001 0.000 0.193 226 E C 0.166 176.824 176.600 0.096 0.000 1.074 226 E CA 0.057 56.530 56.400 0.122 0.000 0.867 226 E CB 0.549 30.301 29.700 0.086 0.000 0.924 226 E HN 0.293 nan 8.360 nan 0.000 0.502 227 S N -0.608 115.151 115.700 0.099 0.000 2.703 227 S HA 0.134 4.603 4.470 -0.001 0.000 0.273 227 S C -1.671 172.935 174.600 0.010 0.000 1.178 227 S CA -1.059 57.167 58.200 0.043 0.000 0.838 227 S CB 0.626 63.837 63.200 0.019 0.000 1.178 227 S HN -0.053 nan 8.310 nan 0.000 0.494 228 D N 1.294 121.690 120.400 -0.007 0.000 2.515 228 D HA 0.164 4.803 4.640 -0.001 0.000 0.230 228 D C -0.241 176.004 176.300 -0.090 0.000 1.181 228 D CA 0.986 54.972 54.000 -0.024 0.000 0.875 228 D CB 0.032 40.825 40.800 -0.012 0.000 1.213 228 D HN 0.437 nan 8.370 nan 0.000 0.478 229 I N 2.078 122.605 120.570 -0.071 0.000 2.362 229 I HA 0.135 4.304 4.170 -0.001 0.000 0.289 229 I C 0.856 176.939 176.117 -0.056 0.000 0.994 229 I CA -0.594 60.648 61.300 -0.098 0.000 1.158 229 I CB 1.229 39.222 38.000 -0.012 0.000 1.315 229 I HN 0.154 nan 8.210 nan 0.000 0.451 230 N N 4.265 122.925 118.700 -0.066 0.000 2.414 230 N HA 0.224 4.963 4.740 -0.001 0.000 0.177 230 N C 0.205 175.706 175.510 -0.015 0.000 1.062 230 N CA 0.214 53.246 53.050 -0.029 0.000 0.890 230 N CB 0.884 39.345 38.487 -0.044 0.000 1.070 230 N HN 0.608 nan 8.380 nan 0.000 0.454 231 A N 0.432 123.235 122.820 -0.027 0.000 2.454 231 A HA 0.788 5.107 4.320 -0.001 0.000 0.302 231 A C -1.143 176.455 177.584 0.023 0.000 1.079 231 A CA -0.497 51.538 52.037 -0.004 0.000 0.731 231 A CB 1.753 20.738 19.000 -0.024 0.000 1.299 231 A HN 0.095 nan 8.150 nan 0.000 0.413 232 I N 0.204 120.797 120.570 0.037 0.000 2.752 232 I HA 0.595 4.764 4.170 -0.001 0.000 0.295 232 I C -1.571 174.591 176.117 0.074 0.000 1.219 232 I CA -0.337 60.993 61.300 0.049 0.000 1.030 232 I CB 2.035 40.016 38.000 -0.031 0.000 1.259 232 I HN 0.834 nan 8.210 nan 0.000 0.423 233 C N 6.134 125.514 119.300 0.134 0.000 2.891 233 C HA 0.525 4.984 4.460 -0.001 0.000 0.342 233 C C -0.957 174.267 174.990 0.389 0.000 1.126 233 C CA -0.621 58.539 59.018 0.238 0.000 1.322 233 C CB 1.278 29.155 27.740 0.229 0.000 1.763 233 C HN 0.617 nan 8.230 nan 0.000 0.491 234 F N 3.603 123.779 119.950 0.376 0.000 2.412 234 F HA 0.435 4.961 4.527 -0.002 0.000 0.348 234 F C 0.265 176.295 175.800 0.384 0.000 1.102 234 F CA -0.050 58.181 58.000 0.385 0.000 1.196 234 F CB 0.589 39.734 39.000 0.241 0.000 1.144 234 F HN 0.602 nan 8.300 nan 0.000 0.541 235 F N 7.556 127.695 119.950 0.315 0.000 2.529 235 F HA 0.200 4.726 4.527 -0.001 0.000 0.365 235 F C -1.123 174.625 175.800 -0.086 0.000 1.102 235 F CA -2.267 55.501 58.000 -0.387 0.000 1.271 235 F CB 0.543 39.323 39.000 -0.367 0.000 1.120 235 F HN 0.366 nan 8.300 nan 0.000 0.579 236 P HA -0.324 nan 4.420 nan 0.000 0.218 236 P C 0.663 177.859 177.300 -0.174 0.000 1.150 236 P CA 2.131 65.025 63.100 -0.343 0.000 0.841 236 P CB -0.285 31.131 31.700 -0.472 0.000 0.784 237 N N -0.733 117.911 118.700 -0.093 0.000 2.494 237 N HA 0.005 4.744 4.740 -0.001 0.000 0.182 237 N C 1.471 177.033 175.510 0.087 0.000 1.076 237 N CA 1.370 54.462 53.050 0.069 0.000 0.908 237 N CB -1.141 37.463 38.487 0.194 0.000 0.967 237 N HN 0.276 nan 8.380 nan 0.000 0.449 238 G N -0.276 108.604 108.800 0.133 0.000 2.176 238 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.253 238 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.253 238 G C 0.307 175.337 174.900 0.215 0.000 0.979 238 G CA 0.309 45.411 45.100 0.004 0.000 0.641 238 G HN 0.557 nan 8.290 nan 0.000 0.530 239 N N 0.504 119.374 118.700 0.283 0.000 2.214 239 N HA 0.583 5.322 4.740 -0.001 0.000 0.214 239 N C 0.293 175.924 175.510 0.201 0.000 1.132 239 N CA 0.558 53.747 53.050 0.232 0.000 0.856 239 N CB 0.762 39.327 38.487 0.131 0.000 1.020 239 N HN 0.874 nan 8.380 nan 0.000 0.509 240 A N 0.667 123.675 122.820 0.313 0.000 2.601 240 A HA 0.699 5.018 4.320 -0.001 0.000 0.291 240 A C -1.878 175.914 177.584 0.347 0.000 1.075 240 A CA -0.732 51.379 52.037 0.122 0.000 0.671 240 A CB 0.914 19.804 19.000 -0.183 0.000 1.277 240 A HN 0.172 nan 8.150 nan 0.000 0.417 241 F N -1.625 118.366 119.950 0.068 0.000 2.668 241 F HA 0.898 5.424 4.527 -0.001 0.000 0.309 241 F C -0.332 175.615 175.800 0.245 0.000 1.117 241 F CA -0.724 57.329 58.000 0.088 0.000 0.951 241 F CB 1.228 39.974 39.000 -0.423 0.000 1.323 241 F HN 1.158 nan 8.300 nan 0.000 0.451 242 A N 1.195 124.373 122.820 0.597 0.000 2.340 242 A HA 0.857 5.176 4.320 -0.001 0.000 0.331 242 A C -0.570 177.243 177.584 0.381 0.000 1.140 242 A CA -0.290 51.971 52.037 0.373 0.000 0.801 242 A CB 1.045 20.078 19.000 0.054 0.000 1.234 242 A HN 1.201 nan 8.150 nan 0.000 0.469 243 T N -0.723 114.066 114.554 0.392 0.000 2.863 243 T HA 0.728 5.077 4.350 -0.001 0.000 0.285 243 T C -0.012 174.832 174.700 0.239 0.000 1.009 243 T CA -0.135 62.185 62.100 0.368 0.000 0.989 243 T CB 1.745 70.976 68.868 0.606 0.000 1.004 243 T HN 1.269 nan 8.240 nan 0.000 0.455 244 G N 0.557 109.386 108.800 0.049 0.000 2.417 244 G HA2 0.562 4.521 3.960 -0.001 0.000 0.320 244 G HA3 0.562 4.521 3.960 -0.001 0.000 0.320 244 G C -0.756 174.012 174.900 -0.219 0.000 1.204 244 G CA -0.625 44.422 45.100 -0.087 0.000 0.923 244 G HN 0.879 nan 8.290 nan 0.000 0.466 245 S N 0.613 116.117 115.700 -0.327 0.000 2.634 245 S HA 0.380 4.849 4.470 -0.001 0.000 0.296 245 S C 0.461 174.934 174.600 -0.211 0.000 1.104 245 S CA -0.635 57.327 58.200 -0.396 0.000 0.920 245 S CB 1.859 64.526 63.200 -0.888 0.000 1.111 245 S HN 0.409 nan 8.310 nan 0.000 0.493 246 D N 1.321 121.631 120.400 -0.150 0.000 2.218 246 D HA -0.072 4.567 4.640 -0.001 0.000 0.204 246 D C 0.873 177.148 176.300 -0.043 0.000 0.976 246 D CA 1.054 55.008 54.000 -0.076 0.000 0.853 246 D CB -0.184 40.591 40.800 -0.041 0.000 0.939 246 D HN 0.761 nan 8.370 nan 0.000 0.481 247 D N -0.138 120.238 120.400 -0.039 0.000 2.396 247 D HA 0.090 4.729 4.640 -0.001 0.000 0.255 247 D C 0.957 177.282 176.300 0.042 0.000 1.224 247 D CA 0.689 54.702 54.000 0.022 0.000 0.894 247 D CB -0.420 40.423 40.800 0.071 0.000 0.939 247 D HN 0.075 nan 8.370 nan 0.000 0.506 248 A N -0.926 121.910 122.820 0.027 0.000 3.420 248 A HA -0.216 4.103 4.320 -0.001 0.000 0.269 248 A C 0.932 178.593 177.584 0.128 0.000 1.122 248 A CA 1.790 53.881 52.037 0.089 0.000 1.023 248 A CB -2.675 16.390 19.000 0.109 0.000 1.099 248 A HN 0.818 nan 8.150 nan 0.000 0.860 249 T N -3.577 111.030 114.554 0.089 0.000 2.942 249 T HA 0.670 5.020 4.350 -0.001 0.000 0.289 249 T C -0.229 174.546 174.700 0.125 0.000 1.044 249 T CA -0.309 61.852 62.100 0.102 0.000 1.023 249 T CB 2.173 71.108 68.868 0.112 0.000 1.123 249 T HN 0.895 nan 8.240 nan 0.000 0.512 250 C N 1.051 120.390 119.300 0.064 0.000 2.507 250 C HA 0.836 5.295 4.460 -0.001 0.000 0.319 250 C C 0.023 175.108 174.990 0.159 0.000 1.208 250 C CA -0.754 58.325 59.018 0.101 0.000 1.619 250 C CB 1.084 28.774 27.740 -0.084 0.000 2.230 250 C HN 0.965 nan 8.230 nan 0.000 0.492 251 R N 1.638 122.240 120.500 0.171 0.000 2.574 251 R HA 0.615 4.955 4.340 -0.001 0.000 0.288 251 R C -1.458 174.769 176.300 -0.123 0.000 1.004 251 R CA -0.671 55.343 56.100 -0.143 0.000 0.895 251 R CB 1.768 31.726 30.300 -0.571 0.000 1.191 251 R HN 0.594 nan 8.270 nan 0.000 0.444 252 L N 3.164 124.270 121.223 -0.195 0.000 2.289 252 L HA 0.567 4.906 4.340 -0.001 0.000 0.285 252 L C -1.523 175.000 176.870 -0.577 0.000 1.049 252 L CA 0.182 54.942 54.840 -0.133 0.000 0.804 252 L CB 0.545 42.664 42.059 0.102 0.000 1.195 252 L HN 0.446 nan 8.230 nan 0.000 0.428 253 F N 3.076 122.691 119.950 -0.559 0.000 2.520 253 F HA 0.410 4.936 4.527 -0.002 0.000 0.322 253 F C 0.041 175.461 175.800 -0.633 0.000 1.103 253 F CA -0.673 56.908 58.000 -0.699 0.000 0.926 253 F CB 1.651 39.869 39.000 -1.303 0.000 1.154 253 F HN 0.451 nan 8.300 nan 0.000 0.453 254 D N 3.198 123.500 120.400 -0.164 0.000 2.193 254 D HA 0.292 4.931 4.640 -0.001 0.000 0.244 254 D C 0.856 177.194 176.300 0.063 0.000 1.064 254 D CA -0.140 53.804 54.000 -0.094 0.000 0.845 254 D CB 1.622 42.384 40.800 -0.064 0.000 1.148 254 D HN 0.521 nan 8.370 nan 0.000 0.464 255 L N 3.256 124.542 121.223 0.106 0.000 2.005 255 L HA -0.117 4.222 4.340 -0.001 0.000 0.207 255 L C 2.550 179.564 176.870 0.240 0.000 1.072 255 L CA 0.942 55.961 54.840 0.298 0.000 0.744 255 L CB -0.160 42.089 42.059 0.316 0.000 0.895 255 L HN 0.346 nan 8.230 nan 0.000 0.433 256 R N 0.056 120.642 120.500 0.143 0.000 2.096 256 R HA -0.077 4.263 4.340 -0.001 0.000 0.235 256 R C 2.084 178.430 176.300 0.075 0.000 1.127 256 R CA 1.321 57.478 56.100 0.095 0.000 0.968 256 R CB -0.395 29.944 30.300 0.065 0.000 0.861 256 R HN 0.318 nan 8.270 nan 0.000 0.440 257 A N 0.778 123.640 122.820 0.071 0.000 2.251 257 A HA -0.012 4.307 4.320 -0.001 0.000 0.209 257 A C 0.119 177.752 177.584 0.081 0.000 1.187 257 A CA 0.342 52.409 52.037 0.050 0.000 0.823 257 A CB -0.208 18.803 19.000 0.019 0.000 0.846 257 A HN 0.418 nan 8.150 nan 0.000 0.486 258 D N -0.307 120.184 120.400 0.151 0.000 2.720 258 D HA -0.202 4.437 4.640 -0.001 0.000 0.229 258 D C 0.138 176.549 176.300 0.184 0.000 1.198 258 D CA 1.648 55.752 54.000 0.172 0.000 0.639 258 D CB -1.095 39.700 40.800 -0.008 0.000 1.003 258 D HN 0.866 nan 8.370 nan 0.000 0.411 259 Q N -1.515 118.479 119.800 0.324 0.000 2.900 259 Q HA 0.204 4.543 4.340 -0.001 0.000 0.297 259 Q C -1.099 175.032 176.000 0.219 0.000 0.889 259 Q CA -1.142 54.834 55.803 0.288 0.000 0.777 259 Q CB 0.493 29.295 28.738 0.106 0.000 1.518 259 Q HN 0.147 nan 8.270 nan 0.000 0.430 260 E N 0.726 121.003 120.200 0.128 0.000 2.413 260 E HA 0.099 4.448 4.350 -0.001 0.000 0.263 260 E C -0.297 176.121 176.600 -0.303 0.000 1.015 260 E CA 0.146 56.309 56.400 -0.395 0.000 0.916 260 E CB 0.586 29.954 29.700 -0.553 0.000 0.947 260 E HN 0.610 nan 8.360 nan 0.000 0.440 261 L N 3.379 124.369 121.223 -0.387 0.000 2.547 261 L HA 0.320 4.659 4.340 -0.001 0.000 0.218 261 L C 0.703 177.384 176.870 -0.315 0.000 1.048 261 L CA 0.050 54.728 54.840 -0.271 0.000 0.859 261 L CB 0.455 42.381 42.059 -0.223 0.000 1.128 261 L HN 0.601 nan 8.230 nan 0.000 0.483 262 M N -0.996 118.344 119.600 -0.433 0.000 2.578 262 M HA 0.403 4.882 4.480 -0.001 0.000 0.276 262 M C -1.598 174.280 176.300 -0.703 0.000 1.245 262 M CA -0.147 54.832 55.300 -0.536 0.000 0.871 262 M CB 2.891 35.151 32.600 -0.566 0.000 1.722 262 M HN -0.281 nan 8.290 nan 0.000 0.473 263 T N 2.494 116.609 114.554 -0.731 0.000 2.848 263 T HA 0.581 4.930 4.350 -0.001 0.000 0.285 263 T C -1.838 172.382 174.700 -0.800 0.000 0.995 263 T CA -0.229 61.492 62.100 -0.632 0.000 0.970 263 T CB 0.661 69.305 68.868 -0.373 0.000 0.976 263 T HN 0.436 nan 8.240 nan 0.000 0.441 264 Y N 2.300 122.318 120.300 -0.470 0.000 2.356 264 Y HA 0.590 5.139 4.550 -0.001 0.000 0.334 264 Y C 0.782 176.137 175.900 -0.909 0.000 0.958 264 Y CA -0.749 56.806 58.100 -0.908 0.000 1.196 264 Y CB 1.061 38.703 38.460 -1.362 0.000 1.137 264 Y HN 0.724 nan 8.280 nan 0.000 0.485 265 S N 1.367 116.781 115.700 -0.476 0.000 2.588 265 S HA 0.708 5.177 4.470 -0.001 0.000 0.269 265 S C -1.982 172.872 174.600 0.422 0.000 1.157 265 S CA -0.807 57.406 58.200 0.022 0.000 0.824 265 S CB 2.516 65.737 63.200 0.035 0.000 1.126 265 S HN 0.694 nan 8.310 nan 0.000 0.464 266 H N 0.175 119.454 119.070 0.348 0.000 3.029 266 H HA 0.523 5.078 4.556 -0.002 0.000 0.358 266 H C -1.655 173.758 175.328 0.142 0.000 1.129 266 H CA -0.347 55.858 56.048 0.262 0.000 1.230 266 H CB 1.452 31.384 29.762 0.283 0.000 1.827 266 H HN 0.666 nan 8.280 nan 0.000 0.530 267 D N 2.797 122.987 120.400 -0.350 0.000 2.400 267 D HA 0.071 4.710 4.640 -0.001 0.000 0.238 267 D C 0.163 176.134 176.300 -0.548 0.000 1.157 267 D CA 0.668 54.475 54.000 -0.323 0.000 0.889 267 D CB 0.312 40.985 40.800 -0.211 0.000 1.199 267 D HN 0.681 nan 8.370 nan 0.000 0.436 268 N N -0.035 118.512 118.700 -0.255 0.000 2.862 268 N HA -0.165 4.574 4.740 -0.001 0.000 0.248 268 N C -1.042 174.401 175.510 -0.112 0.000 1.116 268 N CA 0.406 53.347 53.050 -0.181 0.000 0.727 268 N CB -1.188 37.183 38.487 -0.193 0.000 1.083 268 N HN 0.453 nan 8.380 nan 0.000 0.555 269 I N 0.522 121.059 120.570 -0.055 0.000 2.605 269 I HA 0.184 4.353 4.170 -0.001 0.000 0.268 269 I C 0.023 176.188 176.117 0.079 0.000 1.265 269 I CA -0.166 61.157 61.300 0.038 0.000 1.049 269 I CB 0.774 38.850 38.000 0.126 0.000 1.329 269 I HN -0.020 nan 8.210 nan 0.000 0.494 270 I N 3.402 124.004 120.570 0.054 0.000 3.947 270 I HA 0.123 4.292 4.170 -0.001 0.000 0.327 270 I C 0.868 177.019 176.117 0.056 0.000 1.519 270 I CA -0.166 61.167 61.300 0.054 0.000 1.122 270 I CB 0.420 38.434 38.000 0.022 0.000 1.146 270 I HN 0.521 nan 8.210 nan 0.000 0.442 271 C N 0.104 119.453 119.300 0.081 0.000 2.362 271 C HA 0.832 5.292 4.460 -0.001 0.000 0.363 271 C C 1.235 176.262 174.990 0.062 0.000 1.220 271 C CA -0.592 58.459 59.018 0.056 0.000 2.379 271 C CB 0.514 28.277 27.740 0.038 0.000 2.351 271 C HN 0.383 nan 8.230 nan 0.000 0.582 272 G N 0.885 109.679 108.800 -0.010 0.000 2.606 272 G HA2 0.517 4.476 3.960 -0.001 0.000 0.252 272 G HA3 0.517 4.476 3.960 -0.001 0.000 0.252 272 G C -0.828 173.955 174.900 -0.196 0.000 1.206 272 G CA -0.457 44.596 45.100 -0.079 0.000 0.861 272 G HN 0.747 nan 8.290 nan 0.000 0.561 273 I N -0.147 120.237 120.570 -0.310 0.000 2.392 273 I HA 0.312 4.481 4.170 -0.001 0.000 0.295 273 I C 1.515 177.463 176.117 -0.281 0.000 0.985 273 I CA -0.236 60.763 61.300 -0.502 0.000 1.221 273 I CB 2.122 39.796 38.000 -0.544 0.000 1.366 273 I HN 0.632 nan 8.210 nan 0.000 0.467 274 T N -0.645 113.762 114.554 -0.246 0.000 2.971 274 T HA 0.300 4.649 4.350 -0.001 0.000 0.252 274 T C 0.351 174.988 174.700 -0.105 0.000 1.022 274 T CA 0.375 62.382 62.100 -0.154 0.000 0.980 274 T CB 0.000 68.766 68.868 -0.171 0.000 1.044 274 T HN 0.596 nan 8.240 nan 0.000 0.501 275 S N 0.546 116.176 115.700 -0.117 0.000 2.537 275 S HA 0.706 5.176 4.470 -0.001 0.000 0.271 275 S C -1.179 173.382 174.600 -0.064 0.000 1.148 275 S CA -0.510 57.655 58.200 -0.059 0.000 0.868 275 S CB 1.879 65.065 63.200 -0.023 0.000 1.115 275 S HN 1.020 nan 8.310 nan 0.000 0.461 276 V N -1.515 118.377 119.914 -0.037 0.000 2.760 276 V HA 0.990 5.109 4.120 -0.001 0.000 0.309 276 V C -0.446 175.623 176.094 -0.042 0.000 1.077 276 V CA -0.407 61.852 62.300 -0.068 0.000 0.910 276 V CB 1.236 32.998 31.823 -0.101 0.000 1.008 276 V HN 1.116 nan 8.190 nan 0.000 0.424 277 S N 2.549 118.196 115.700 -0.088 0.000 2.556 277 S HA 0.860 5.329 4.470 -0.001 0.000 0.271 277 S C -1.582 172.950 174.600 -0.114 0.000 1.135 277 S CA -0.355 57.841 58.200 -0.008 0.000 0.858 277 S CB 1.544 64.799 63.200 0.090 0.000 1.114 277 S HN 0.671 nan 8.310 nan 0.000 0.468 278 F N 2.390 122.393 119.950 0.088 0.000 2.425 278 F HA 0.500 5.027 4.527 -0.001 0.000 0.331 278 F C 1.054 176.867 175.800 0.022 0.000 1.085 278 F CA -0.354 57.679 58.000 0.054 0.000 1.028 278 F CB 1.725 40.746 39.000 0.035 0.000 1.177 278 F HN 0.587 nan 8.300 nan 0.000 0.487 279 S N 2.132 117.982 115.700 0.250 0.000 2.585 279 S HA 0.145 4.615 4.470 -0.001 0.000 0.273 279 S C 1.202 175.843 174.600 0.069 0.000 1.339 279 S CA -0.730 57.545 58.200 0.124 0.000 1.028 279 S CB 1.035 64.299 63.200 0.106 0.000 0.906 279 S HN 0.784 nan 8.310 nan 0.000 0.528 280 K N 0.827 121.238 120.400 0.018 0.000 2.242 280 K HA -0.182 4.137 4.320 -0.001 0.000 0.206 280 K C 2.052 178.602 176.600 -0.084 0.000 1.045 280 K CA 1.821 58.089 56.287 -0.032 0.000 0.930 280 K CB -0.514 31.965 32.500 -0.033 0.000 0.726 280 K HN 0.844 nan 8.250 nan 0.000 0.462 281 S N -1.935 113.726 115.700 -0.066 0.000 2.503 281 S HA 0.099 4.568 4.470 -0.001 0.000 0.217 281 S C 1.268 175.739 174.600 -0.217 0.000 0.999 281 S CA 0.751 58.891 58.200 -0.099 0.000 0.914 281 S CB 0.632 63.820 63.200 -0.021 0.000 0.782 281 S HN 0.464 nan 8.310 nan 0.000 0.520 282 G N 1.400 110.068 108.800 -0.220 0.000 2.175 282 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.244 282 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.244 282 G C 0.853 175.895 174.900 0.237 0.000 0.982 282 G CA 0.432 45.284 45.100 -0.415 0.000 0.641 282 G HN 0.554 nan 8.290 nan 0.000 0.527 283 R N 0.053 120.675 120.500 0.203 0.000 2.062 283 R HA 0.337 4.676 4.340 -0.001 0.000 0.226 283 R C 1.290 177.749 176.300 0.264 0.000 1.125 283 R CA 1.106 57.349 56.100 0.238 0.000 0.966 283 R CB -0.274 30.113 30.300 0.144 0.000 0.861 283 R HN 0.442 nan 8.270 nan 0.000 0.433 284 L N 1.335 122.696 121.223 0.230 0.000 2.325 284 L HA 0.381 4.720 4.340 -0.001 0.000 0.279 284 L C -0.861 176.103 176.870 0.156 0.000 1.054 284 L CA -1.140 53.801 54.840 0.169 0.000 0.804 284 L CB 1.572 43.691 42.059 0.100 0.000 1.200 284 L HN 0.062 nan 8.230 nan 0.000 0.436 285 L N 4.587 125.811 121.223 0.002 0.000 2.319 285 L HA 0.495 4.834 4.340 -0.001 0.000 0.281 285 L C -0.849 175.979 176.870 -0.070 0.000 1.005 285 L CA -0.082 54.596 54.840 -0.271 0.000 0.828 285 L CB 1.276 42.994 42.059 -0.569 0.000 1.227 285 L HN 0.397 nan 8.230 nan 0.000 0.415 286 L N 5.509 126.682 121.223 -0.084 0.000 2.272 286 L HA 0.802 5.141 4.340 -0.001 0.000 0.289 286 L C -0.060 176.824 176.870 0.024 0.000 1.032 286 L CA -0.552 54.289 54.840 0.003 0.000 0.810 286 L CB 1.463 43.516 42.059 -0.011 0.000 1.205 286 L HN 0.794 nan 8.230 nan 0.000 0.422 287 A N 2.437 125.350 122.820 0.155 0.000 2.343 287 A HA 0.718 5.037 4.320 -0.001 0.000 0.308 287 A C 0.062 177.759 177.584 0.189 0.000 1.092 287 A CA -0.453 51.661 52.037 0.129 0.000 0.751 287 A CB 1.421 20.526 19.000 0.174 0.000 1.203 287 A HN 0.744 nan 8.150 nan 0.000 0.452 288 G N 1.286 110.094 108.800 0.014 0.000 2.355 288 G HA2 0.499 4.458 3.960 -0.001 0.000 0.276 288 G HA3 0.499 4.458 3.960 -0.001 0.000 0.276 288 G C -0.795 174.070 174.900 -0.058 0.000 1.198 288 G CA 0.049 45.173 45.100 0.040 0.000 0.876 288 G HN 0.497 nan 8.290 nan 0.000 0.478 289 Y N 0.816 121.094 120.300 -0.037 0.000 2.496 289 Y HA 0.261 4.810 4.550 -0.002 0.000 0.331 289 Y C 1.304 177.152 175.900 -0.087 0.000 1.140 289 Y CA -1.136 56.937 58.100 -0.044 0.000 1.166 289 Y CB 1.690 40.141 38.460 -0.015 0.000 1.249 289 Y HN 0.481 nan 8.280 nan 0.000 0.479 290 D N 0.411 120.816 120.400 0.009 0.000 2.182 290 D HA -0.160 4.479 4.640 -0.001 0.000 0.201 290 D C 0.814 177.074 176.300 -0.068 0.000 0.986 290 D CA 1.591 55.535 54.000 -0.092 0.000 0.847 290 D CB -0.327 40.416 40.800 -0.094 0.000 0.942 290 D HN 0.693 nan 8.370 nan 0.000 0.467 291 D N -0.521 119.828 120.400 -0.085 0.000 2.395 291 D HA -0.113 4.526 4.640 -0.001 0.000 0.250 291 D C 0.223 176.321 176.300 -0.337 0.000 1.203 291 D CA -0.146 53.640 54.000 -0.357 0.000 0.872 291 D CB -0.624 40.020 40.800 -0.259 0.000 0.941 291 D HN 0.020 nan 8.370 nan 0.000 0.504 292 F N -2.146 117.807 119.950 0.005 0.000 2.666 292 F HA -0.289 4.237 4.527 -0.001 0.000 0.458 292 F C 0.182 176.028 175.800 0.077 0.000 0.561 292 F CA 0.064 58.091 58.000 0.045 0.000 1.129 292 F CB -2.096 36.952 39.000 0.080 0.000 1.751 292 F HN 0.200 nan 8.300 nan 0.000 0.275 293 N N 0.109 118.916 118.700 0.179 0.000 2.492 293 N HA 0.464 5.203 4.740 -0.001 0.000 0.289 293 N C -0.382 175.169 175.510 0.069 0.000 1.133 293 N CA 0.121 53.214 53.050 0.070 0.000 0.961 293 N CB 2.311 40.769 38.487 -0.049 0.000 1.186 293 N HN 0.304 nan 8.380 nan 0.000 0.493 294 C N 2.432 121.704 119.300 -0.046 0.000 2.281 294 C HA 0.418 4.877 4.460 -0.001 0.000 0.323 294 C C -0.640 174.279 174.990 -0.118 0.000 1.270 294 C CA -0.848 58.151 59.018 -0.031 0.000 1.559 294 C CB -1.177 26.447 27.740 -0.194 0.000 2.239 294 C HN 0.511 nan 8.230 nan 0.000 0.488 295 N N 3.895 122.581 118.700 -0.023 0.000 2.456 295 N HA 0.463 5.202 4.740 -0.001 0.000 0.288 295 N C -0.790 174.632 175.510 -0.146 0.000 1.059 295 N CA -0.163 52.743 53.050 -0.239 0.000 0.946 295 N CB 2.058 40.257 38.487 -0.481 0.000 1.150 295 N HN 0.582 nan 8.380 nan 0.000 0.479 296 V N 2.692 122.427 119.914 -0.298 0.000 2.347 296 V HA 0.415 4.534 4.120 -0.001 0.000 0.280 296 V C -0.583 175.365 176.094 -0.242 0.000 1.021 296 V CA -0.716 61.484 62.300 -0.168 0.000 0.847 296 V CB 0.236 31.976 31.823 -0.138 0.000 0.990 296 V HN 0.547 nan 8.190 nan 0.000 0.444 297 W N 1.386 122.637 121.300 -0.081 0.000 2.655 297 W HA 0.497 5.156 4.660 -0.002 0.000 0.358 297 W C 0.083 176.582 176.519 -0.033 0.000 1.100 297 W CA -0.781 56.531 57.345 -0.055 0.000 1.195 297 W CB 0.672 30.077 29.460 -0.092 0.000 1.403 297 W HN 0.406 nan 8.180 nan 0.000 0.589 298 D N 0.976 121.564 120.400 0.313 0.000 2.339 298 D HA 0.240 4.879 4.640 -0.001 0.000 0.241 298 D C 0.937 177.426 176.300 0.315 0.000 1.183 298 D CA 0.122 54.268 54.000 0.243 0.000 0.859 298 D CB 1.662 42.587 40.800 0.208 0.000 1.067 298 D HN 0.497 nan 8.370 nan 0.000 0.484 299 A N 4.283 127.264 122.820 0.268 0.000 2.125 299 A HA -0.084 4.236 4.320 -0.001 0.000 0.219 299 A C 1.980 179.802 177.584 0.398 0.000 1.156 299 A CA 0.902 53.141 52.037 0.338 0.000 0.671 299 A CB -0.114 19.188 19.000 0.503 0.000 0.794 299 A HN 0.712 nan 8.150 nan 0.000 0.459 300 L N -1.966 119.424 121.223 0.279 0.000 2.362 300 L HA 0.081 4.420 4.340 -0.001 0.000 0.204 300 L C 2.057 179.012 176.870 0.141 0.000 1.060 300 L CA 0.475 55.419 54.840 0.174 0.000 0.827 300 L CB -0.281 41.855 42.059 0.128 0.000 1.027 300 L HN 0.041 nan 8.230 nan 0.000 0.474 301 K N 0.652 121.151 120.400 0.166 0.000 2.314 301 K HA 0.260 4.579 4.320 -0.001 0.000 0.198 301 K C 1.236 177.923 176.600 0.144 0.000 1.045 301 K CA 0.818 57.179 56.287 0.124 0.000 0.988 301 K CB 0.314 32.880 32.500 0.110 0.000 0.783 301 K HN 0.190 nan 8.250 nan 0.000 0.484 302 A N 1.877 124.864 122.820 0.279 0.000 3.168 302 A HA -0.221 4.098 4.320 -0.001 0.000 0.249 302 A C -0.200 177.677 177.584 0.488 0.000 1.280 302 A CA 1.269 53.503 52.037 0.329 0.000 1.128 302 A CB -2.423 16.544 19.000 -0.056 0.000 1.160 302 A HN 0.599 nan 8.150 nan 0.000 0.900 303 D N -1.459 119.183 120.400 0.405 0.000 2.326 303 D HA 0.599 5.238 4.640 -0.001 0.000 0.251 303 D C 0.191 176.621 176.300 0.217 0.000 1.023 303 D CA -0.940 53.249 54.000 0.315 0.000 0.966 303 D CB 0.482 41.351 40.800 0.114 0.000 1.156 303 D HN 0.327 nan 8.370 nan 0.000 0.494 304 R N 0.633 121.013 120.500 -0.201 0.000 2.309 304 R HA 0.331 4.670 4.340 -0.001 0.000 0.331 304 R C 0.601 176.712 176.300 -0.315 0.000 1.116 304 R CA -0.255 55.486 56.100 -0.598 0.000 0.970 304 R CB 0.708 30.483 30.300 -0.876 0.000 1.024 304 R HN 0.659 nan 8.270 nan 0.000 0.472 305 A N 2.772 125.465 122.820 -0.213 0.000 2.121 305 A HA 0.102 4.421 4.320 -0.001 0.000 0.218 305 A C 1.042 178.534 177.584 -0.154 0.000 1.154 305 A CA 1.428 53.392 52.037 -0.122 0.000 0.679 305 A CB 0.108 19.077 19.000 -0.051 0.000 0.795 305 A HN 0.829 nan 8.150 nan 0.000 0.458 306 G N -2.971 105.687 108.800 -0.236 0.000 2.336 306 G HA2 0.440 4.399 3.960 -0.001 0.000 0.286 306 G HA3 0.440 4.399 3.960 -0.001 0.000 0.286 306 G C -1.394 173.344 174.900 -0.270 0.000 1.269 306 G CA 0.198 45.173 45.100 -0.208 0.000 0.873 306 G HN 1.215 nan 8.290 nan 0.000 0.494 307 V N 0.106 119.890 119.914 -0.217 0.000 2.882 307 V HA 0.579 4.698 4.120 -0.001 0.000 0.295 307 V C -1.366 174.598 176.094 -0.218 0.000 1.273 307 V CA -0.805 61.349 62.300 -0.243 0.000 0.949 307 V CB 1.570 33.249 31.823 -0.239 0.000 1.071 307 V HN 0.898 nan 8.190 nan 0.000 0.432 308 L N 6.431 127.453 121.223 -0.335 0.000 2.259 308 L HA 0.838 5.177 4.340 -0.001 0.000 0.288 308 L C 0.387 177.026 176.870 -0.385 0.000 1.051 308 L CA -0.348 54.154 54.840 -0.564 0.000 0.824 308 L CB 1.202 42.473 42.059 -1.313 0.000 1.206 308 L HN 0.737 nan 8.230 nan 0.000 0.429 309 A N 2.361 125.166 122.820 -0.025 0.000 2.287 309 A HA 0.775 5.094 4.320 -0.001 0.000 0.317 309 A C 0.707 178.487 177.584 0.326 0.000 1.220 309 A CA -0.039 52.074 52.037 0.126 0.000 0.835 309 A CB 1.091 20.139 19.000 0.079 0.000 1.180 309 A HN 0.887 nan 8.150 nan 0.000 0.500 310 G N 1.468 110.442 108.800 0.289 0.000 4.657 310 G HA2 0.253 4.213 3.960 -0.001 0.000 0.213 310 G HA3 0.253 4.213 3.960 -0.001 0.000 0.213 310 G C -0.372 174.499 174.900 -0.049 0.000 0.912 310 G CA -0.283 44.890 45.100 0.123 0.000 0.815 310 G HN 0.675 nan 8.290 nan 0.000 0.384 311 H N 0.281 119.473 119.070 0.203 0.000 2.622 311 H HA 0.387 4.942 4.556 -0.002 0.000 0.363 311 H C -0.209 175.106 175.328 -0.022 0.000 1.151 311 H CA -0.627 55.489 56.048 0.114 0.000 1.184 311 H CB 2.510 32.352 29.762 0.133 0.000 1.643 311 H HN -0.029 nan 8.280 nan 0.000 0.531 312 D N 0.178 120.574 120.400 -0.006 0.000 2.301 312 D HA -0.050 4.589 4.640 -0.001 0.000 0.206 312 D C 0.512 176.146 176.300 -1.110 0.000 0.979 312 D CA 0.780 54.582 54.000 -0.329 0.000 0.874 312 D CB 0.930 41.671 40.800 -0.099 0.000 0.968 312 D HN 0.333 nan 8.370 nan 0.000 0.510 313 N N 0.359 118.589 118.700 -0.783 0.000 2.815 313 N HA 0.179 4.918 4.740 -0.001 0.000 0.315 313 N C -0.546 174.746 175.510 -0.362 0.000 1.320 313 N CA -0.622 51.934 53.050 -0.823 0.000 0.846 313 N CB 1.744 40.167 38.487 -0.105 0.000 1.344 313 N HN -0.137 nan 8.380 nan 0.000 0.593 314 R N -0.385 120.133 120.500 0.030 0.000 2.756 314 R HA 0.184 4.523 4.340 -0.001 0.000 0.264 314 R C -0.535 175.616 176.300 -0.249 0.000 1.026 314 R CA -0.304 55.781 56.100 -0.025 0.000 1.121 314 R CB -0.136 29.875 30.300 -0.481 0.000 0.999 314 R HN 0.097 nan 8.270 nan 0.000 0.449 315 V N 3.104 122.932 119.914 -0.143 0.000 2.427 315 V HA 0.007 4.126 4.120 -0.001 0.000 0.268 315 V C 1.179 177.118 176.094 -0.258 0.000 1.046 315 V CA 0.424 62.627 62.300 -0.161 0.000 0.970 315 V CB 1.035 32.858 31.823 0.001 0.000 1.001 315 V HN 1.045 nan 8.190 nan 0.000 0.476 316 S N 2.594 118.120 115.700 -0.291 0.000 2.483 316 S HA 0.086 4.555 4.470 -0.001 0.000 0.221 316 S C 0.608 175.144 174.600 -0.108 0.000 1.030 316 S CA 0.153 58.197 58.200 -0.261 0.000 0.925 316 S CB 0.095 63.129 63.200 -0.277 0.000 0.795 316 S HN 0.855 nan 8.310 nan 0.000 0.511 317 C N -0.038 119.219 119.300 -0.072 0.000 2.985 317 C HA 0.852 5.311 4.460 -0.001 0.000 0.314 317 C C -0.801 174.201 174.990 0.019 0.000 1.215 317 C CA -1.255 57.758 59.018 -0.008 0.000 1.414 317 C CB 0.376 28.126 27.740 0.015 0.000 1.842 317 C HN 0.459 nan 8.230 nan 0.000 0.477 318 L N 1.271 122.528 121.223 0.057 0.000 2.283 318 L HA 0.953 5.292 4.340 -0.001 0.000 0.259 318 L C 0.184 177.159 176.870 0.174 0.000 1.027 318 L CA -0.328 54.571 54.840 0.098 0.000 0.828 318 L CB 2.561 44.663 42.059 0.071 0.000 1.380 318 L HN 1.227 nan 8.230 nan 0.000 0.425 319 G N 0.685 109.641 108.800 0.261 0.000 2.524 319 G HA2 0.443 4.402 3.960 -0.001 0.000 0.306 319 G HA3 0.443 4.402 3.960 -0.001 0.000 0.306 319 G C -2.002 173.263 174.900 0.608 0.000 1.420 319 G CA -0.332 45.035 45.100 0.445 0.000 1.086 319 G HN 0.247 nan 8.290 nan 0.000 0.591 320 V N 2.703 122.841 119.914 0.372 0.000 2.398 320 V HA 0.577 4.696 4.120 -0.001 0.000 0.286 320 V C 1.086 177.106 176.094 -0.122 0.000 1.026 320 V CA -0.299 62.091 62.300 0.150 0.000 0.868 320 V CB 1.501 33.391 31.823 0.111 0.000 0.982 320 V HN 1.083 nan 8.190 nan 0.000 0.443 321 T N 0.869 115.074 114.554 -0.582 0.000 2.908 321 T HA -0.026 4.324 4.350 -0.001 0.000 0.325 321 T C 0.858 175.371 174.700 -0.311 0.000 1.092 321 T CA -0.276 61.358 62.100 -0.777 0.000 1.125 321 T CB 0.453 68.790 68.868 -0.885 0.000 1.016 321 T HN 0.625 nan 8.240 nan 0.000 0.550 322 D N 1.164 121.425 120.400 -0.232 0.000 2.149 322 D HA -0.103 4.536 4.640 -0.001 0.000 0.198 322 D C 1.662 177.899 176.300 -0.104 0.000 0.990 322 D CA 1.509 55.441 54.000 -0.113 0.000 0.839 322 D CB -0.267 40.482 40.800 -0.085 0.000 0.948 322 D HN 0.889 nan 8.370 nan 0.000 0.460 323 D N -0.957 119.364 120.400 -0.132 0.000 2.324 323 D HA 0.082 4.721 4.640 -0.001 0.000 0.235 323 D C 1.474 177.720 176.300 -0.089 0.000 1.095 323 D CA 0.699 54.643 54.000 -0.094 0.000 0.871 323 D CB -0.500 40.252 40.800 -0.080 0.000 0.906 323 D HN 0.184 nan 8.370 nan 0.000 0.522 324 G N 0.688 109.425 108.800 -0.107 0.000 2.200 324 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.267 324 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.267 324 G C 1.044 175.905 174.900 -0.065 0.000 0.993 324 G CA 0.730 45.786 45.100 -0.074 0.000 0.701 324 G HN 0.296 nan 8.290 nan 0.000 0.524 325 M N -0.224 119.318 119.600 -0.097 0.000 2.476 325 M HA 0.446 4.925 4.480 -0.001 0.000 0.262 325 M C 1.278 177.554 176.300 -0.039 0.000 1.079 325 M CA 1.434 56.695 55.300 -0.064 0.000 1.104 325 M CB -0.786 31.777 32.600 -0.062 0.000 1.409 325 M HN 1.087 nan 8.290 nan 0.000 0.467 326 A N -0.831 121.945 122.820 -0.073 0.000 2.610 326 A HA 0.665 4.984 4.320 -0.001 0.000 0.291 326 A C -1.251 176.420 177.584 0.146 0.000 1.086 326 A CA -0.752 51.320 52.037 0.059 0.000 0.677 326 A CB 1.303 20.382 19.000 0.131 0.000 1.278 326 A HN -0.067 nan 8.150 nan 0.000 0.414 327 V N -0.109 120.013 119.914 0.347 0.000 2.604 327 V HA 0.827 4.946 4.120 -0.001 0.000 0.305 327 V C 0.316 176.780 176.094 0.618 0.000 1.043 327 V CA -0.247 62.312 62.300 0.432 0.000 0.888 327 V CB 1.391 33.367 31.823 0.255 0.000 0.995 327 V HN 1.680 nan 8.190 nan 0.000 0.429 328 A N 2.655 125.842 122.820 0.612 0.000 2.330 328 A HA 0.903 5.222 4.320 -0.001 0.000 0.327 328 A C 0.052 177.795 177.584 0.265 0.000 1.155 328 A CA -0.448 51.801 52.037 0.354 0.000 0.803 328 A CB 1.410 20.347 19.000 -0.104 0.000 1.208 328 A HN 1.086 nan 8.150 nan 0.000 0.477 329 T N 0.105 114.856 114.554 0.329 0.000 2.890 329 T HA 0.677 5.026 4.350 -0.001 0.000 0.295 329 T C 0.180 175.011 174.700 0.219 0.000 0.993 329 T CA 0.011 62.284 62.100 0.288 0.000 0.979 329 T CB 1.224 70.356 68.868 0.440 0.000 0.967 329 T HN 1.162 nan 8.240 nan 0.000 0.441 330 G N 1.024 109.827 108.800 0.005 0.000 2.477 330 G HA2 0.623 4.582 3.960 -0.001 0.000 0.304 330 G HA3 0.623 4.582 3.960 -0.001 0.000 0.304 330 G C -0.827 173.893 174.900 -0.301 0.000 1.175 330 G CA -0.712 44.318 45.100 -0.117 0.000 0.907 330 G HN 0.926 nan 8.290 nan 0.000 0.509 331 S N -1.390 114.112 115.700 -0.331 0.000 2.596 331 S HA 0.369 4.838 4.470 -0.001 0.000 0.270 331 S C -0.339 174.202 174.600 -0.097 0.000 1.155 331 S CA -0.648 57.337 58.200 -0.357 0.000 0.827 331 S CB 0.768 63.542 63.200 -0.709 0.000 1.130 331 S HN 0.506 nan 8.310 nan 0.000 0.467 332 W N 1.921 123.042 121.300 -0.298 0.000 2.595 332 W HA 0.060 4.720 4.660 -0.001 0.000 0.257 332 W C 1.577 177.968 176.519 -0.214 0.000 1.267 332 W CA 0.953 58.134 57.345 -0.274 0.000 1.300 332 W CB -0.802 28.523 29.460 -0.225 0.000 1.120 332 W HN 0.860 nan 8.180 nan 0.000 0.618 333 D N -0.720 119.688 120.400 0.013 0.000 2.378 333 D HA -0.107 4.532 4.640 -0.001 0.000 0.227 333 D C 1.393 177.589 176.300 -0.173 0.000 1.012 333 D CA 1.360 55.355 54.000 -0.008 0.000 0.905 333 D CB -0.500 40.367 40.800 0.110 0.000 0.895 333 D HN 0.066 nan 8.370 nan 0.000 0.532 334 S N -3.187 112.388 115.700 -0.209 0.000 2.659 334 S HA -0.204 4.265 4.470 -0.001 0.000 0.264 334 S C -0.109 174.249 174.600 -0.403 0.000 1.310 334 S CA 0.309 58.312 58.200 -0.327 0.000 1.262 334 S CB -2.783 60.183 63.200 -0.390 0.000 1.548 334 S HN 0.246 nan 8.310 nan 0.000 0.657 335 F N 1.302 121.288 119.950 0.060 0.000 2.483 335 F HA 0.855 5.381 4.527 -0.002 0.000 0.329 335 F C 0.489 176.320 175.800 0.052 0.000 1.064 335 F CA -1.094 56.950 58.000 0.073 0.000 0.986 335 F CB 1.065 40.126 39.000 0.102 0.000 1.218 335 F HN 0.168 nan 8.300 nan 0.000 0.484 336 L N 1.708 123.029 121.223 0.163 0.000 2.354 336 L HA 0.558 4.898 4.340 -0.001 0.000 0.269 336 L C -0.805 176.106 176.870 0.068 0.000 1.005 336 L CA -0.622 54.247 54.840 0.048 0.000 0.819 336 L CB 2.088 43.973 42.059 -0.290 0.000 1.311 336 L HN 0.513 nan 8.230 nan 0.000 0.423 337 K N 3.245 123.751 120.400 0.176 0.000 2.378 337 K HA 0.605 4.924 4.320 -0.001 0.000 0.252 337 K C -1.409 175.208 176.600 0.029 0.000 0.931 337 K CA -0.821 55.435 56.287 -0.051 0.000 0.794 337 K CB 2.510 34.826 32.500 -0.306 0.000 1.181 337 K HN 0.265 nan 8.250 nan 0.000 0.425 338 I N 2.529 123.027 120.570 -0.121 0.000 2.321 338 I HA 0.299 4.468 4.170 -0.001 0.000 0.291 338 I C -0.782 175.334 176.117 -0.002 0.000 0.998 338 I CA -0.793 60.583 61.300 0.128 0.000 1.227 338 I CB 0.184 38.285 38.000 0.169 0.000 1.368 338 I HN 0.487 nan 8.210 nan 0.000 0.466 339 W N 5.726 127.096 121.300 0.116 0.000 2.606 339 W HA 0.569 5.228 4.660 -0.001 0.000 0.332 339 W C 0.331 176.889 176.519 0.065 0.000 1.052 339 W CA -0.299 57.086 57.345 0.066 0.000 1.223 339 W CB 0.929 30.419 29.460 0.051 0.000 1.383 339 W HN 0.368 nan 8.180 nan 0.000 0.524 340 N N 0.000 118.845 118.700 0.241 0.000 1.763 340 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 340 N CA 0.000 53.133 53.050 0.139 0.000 0.885 340 N CB 0.000 38.532 38.487 0.075 0.000 1.341 340 N HN 0.000 nan 8.380 nan 0.000 0.667