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 1bkh_1_A DATA FIRST_RESID 4 DATA SEQUENCE ALIERIDAII VDLPTIXXXX XXXXXXXQQT LVVLRVRCSD GVEGIGEATT DATA SEQUENCE IGGLAYGYES PEGIKANIDA HLAPALIGLA ADNINAAMLK LDKLAKGNTF DATA SEQUENCE AKSGIESALL DAQGKRLGLP VSELLGGRVR DSLEVAWTLA SGDTARDIAE DATA SEQUENCE ARHMLEIRRH RVFKLKIGAN PVEQDLKHVV TIKRELGDSA SVRVDVNQYW DATA SEQUENCE DESQAIRACQ VLGDNGIDLI EQPISRINRG GQVRLNQRTP APIMADESIE DATA SEQUENCE SVEDAFSLAA DGAASIFALK IAKNGGPRAV LRTAQIAEAA GIGLYGGTML DATA SEQUENCE EGSIGTLASA HAFLTLRQLT WGTELFGPLL LTEEIVNEPP QYRDFQLHIP DATA SEQUENCE RTPGLGLTLD EQRLARFAR 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.582 177.584 -0.003 0.000 1.274 4 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 4 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 5 L N 2.236 123.458 121.223 -0.003 0.000 2.322 5 L HA 0.640 4.980 4.340 0.000 0.000 0.269 5 L C -0.129 176.740 176.870 -0.002 0.000 1.012 5 L CA -1.010 53.829 54.840 -0.002 0.000 0.815 5 L CB 1.821 43.879 42.059 -0.001 0.000 1.295 5 L HN 0.650 nan 8.230 nan 0.000 0.438 6 I N 1.014 121.584 120.570 -0.001 0.000 2.416 6 I HA 0.041 4.211 4.170 0.000 0.000 0.288 6 I C 0.877 176.994 176.117 -0.000 0.000 1.051 6 I CA 0.390 61.689 61.300 -0.001 0.000 1.375 6 I CB 1.142 39.143 38.000 0.001 0.000 1.407 6 I HN 0.749 nan 8.210 nan 0.000 0.516 7 E N 5.098 125.297 120.200 -0.001 0.000 2.206 7 E HA 0.189 4.539 4.350 0.000 0.000 0.195 7 E C 0.547 177.146 176.600 -0.000 0.000 0.935 7 E CA 0.141 56.541 56.400 -0.001 0.000 0.875 7 E CB 0.734 30.433 29.700 -0.001 0.000 0.841 7 E HN 0.506 nan 8.360 nan 0.000 0.477 8 R N 0.084 120.584 120.500 -0.000 0.000 2.629 8 R HA 0.418 4.758 4.340 0.000 0.000 0.266 8 R C -1.908 174.393 176.300 0.001 0.000 1.051 8 R CA -0.485 55.615 56.100 0.000 0.000 0.895 8 R CB 1.145 31.445 30.300 -0.000 0.000 1.246 8 R HN -0.020 nan 8.270 nan 0.000 0.459 9 I N 3.197 123.768 120.570 0.002 0.000 2.468 9 I HA 0.297 4.467 4.170 0.000 0.000 0.285 9 I C -1.078 175.042 176.117 0.005 0.000 1.039 9 I CA -0.817 60.486 61.300 0.005 0.000 1.074 9 I CB 2.140 40.144 38.000 0.007 0.000 1.228 9 I HN 0.422 nan 8.210 nan 0.000 0.436 10 D N 6.056 126.460 120.400 0.007 0.000 2.217 10 D HA 0.583 5.223 4.640 0.000 0.000 0.243 10 D C -0.493 175.815 176.300 0.014 0.000 1.054 10 D CA -0.244 53.762 54.000 0.009 0.000 0.838 10 D CB 2.558 43.363 40.800 0.009 0.000 1.162 10 D HN 0.528 nan 8.370 nan 0.000 0.472 11 A N 2.807 125.637 122.820 0.016 0.000 2.291 11 A HA 0.636 4.956 4.320 0.000 0.000 0.311 11 A C -0.525 177.072 177.584 0.023 0.000 1.224 11 A CA -0.584 51.466 52.037 0.022 0.000 0.821 11 A CB 0.289 19.303 19.000 0.023 0.000 1.172 11 A HN 0.496 nan 8.150 nan 0.000 0.494 12 I N 3.129 123.716 120.570 0.028 0.000 2.436 12 I HA 0.352 4.522 4.170 0.000 0.000 0.289 12 I C -0.345 175.795 176.117 0.038 0.000 1.010 12 I CA -0.191 61.128 61.300 0.031 0.000 1.098 12 I CB 1.893 39.913 38.000 0.034 0.000 1.266 12 I HN 0.522 nan 8.210 nan 0.000 0.434 13 I N 6.877 127.469 120.570 0.038 0.000 2.371 13 I HA 0.378 4.548 4.170 0.000 0.000 0.290 13 I C -0.199 175.952 176.117 0.056 0.000 1.028 13 I CA -0.690 60.636 61.300 0.042 0.000 1.345 13 I CB 1.111 39.132 38.000 0.036 0.000 1.407 13 I HN 0.343 nan 8.210 nan 0.000 0.501 14 V N 3.245 123.197 119.914 0.063 0.000 2.656 14 V HA 0.548 4.668 4.120 0.000 0.000 0.307 14 V C -0.963 175.174 176.094 0.071 0.000 1.051 14 V CA -0.655 61.699 62.300 0.091 0.000 0.893 14 V CB 2.258 34.147 31.823 0.111 0.000 0.999 14 V HN 0.591 nan 8.190 nan 0.000 0.426 15 D N 5.226 125.681 120.400 0.092 0.000 2.349 15 D HA 0.547 5.187 4.640 0.000 0.000 0.232 15 D C -0.972 175.324 176.300 -0.006 0.000 1.071 15 D CA -0.163 53.867 54.000 0.049 0.000 0.832 15 D CB 2.375 43.215 40.800 0.065 0.000 1.086 15 D HN 0.333 nan 8.370 nan 0.000 0.504 16 L N 3.496 124.661 121.223 -0.097 0.000 2.334 16 L HA 0.462 4.802 4.340 0.000 0.000 0.273 16 L C -2.361 174.403 176.870 -0.177 0.000 1.013 16 L CA -2.225 52.453 54.840 -0.270 0.000 0.816 16 L CB 1.316 43.227 42.059 -0.247 0.000 1.278 16 L HN 0.082 nan 8.230 nan 0.000 0.431 17 P HA 0.390 nan 4.420 nan 0.000 0.278 17 P C -0.840 176.420 177.300 -0.066 0.000 1.238 17 P CA -0.428 62.614 63.100 -0.097 0.000 0.794 17 P CB 0.916 32.568 31.700 -0.080 0.000 0.955 18 T N -0.557 113.984 114.554 -0.022 0.000 2.949 18 T HA 0.708 5.058 4.350 0.000 0.000 0.287 18 T C 0.670 175.384 174.700 0.022 0.000 1.034 18 T CA -0.943 61.160 62.100 0.005 0.000 1.018 18 T CB 0.450 69.326 68.868 0.013 0.000 1.135 18 T HN 0.327 nan 8.240 nan 0.000 0.532 32 Q N 0.772 120.562 119.800 -0.016 0.000 2.331 32 Q HA 0.516 4.856 4.340 0.000 0.000 0.267 32 Q C -1.497 174.500 176.000 -0.005 0.000 1.006 32 Q CA -0.064 55.733 55.803 -0.010 0.000 0.818 32 Q CB 2.464 31.196 28.738 -0.010 0.000 1.276 32 Q HN 0.650 nan 8.270 nan 0.000 0.450 33 T N 5.143 119.701 114.554 0.006 0.000 2.767 33 T HA 0.562 4.912 4.350 0.000 0.000 0.288 33 T C -0.358 174.356 174.700 0.023 0.000 0.963 33 T CA -0.425 61.685 62.100 0.017 0.000 1.019 33 T CB 0.171 69.051 68.868 0.020 0.000 0.923 33 T HN 0.508 nan 8.240 nan 0.000 0.468 34 L N 2.468 123.709 121.223 0.029 0.000 2.319 34 L HA 0.778 5.118 4.340 0.000 0.000 0.267 34 L C -0.609 176.287 176.870 0.044 0.000 1.011 34 L CA -1.400 53.463 54.840 0.038 0.000 0.818 34 L CB 1.828 43.907 42.059 0.033 0.000 1.316 34 L HN 0.271 nan 8.230 nan 0.000 0.432 35 V N 2.222 122.166 119.914 0.050 0.000 2.376 35 V HA 0.322 4.442 4.120 0.000 0.000 0.287 35 V C -0.099 176.022 176.094 0.045 0.000 1.015 35 V CA -0.599 61.730 62.300 0.048 0.000 0.834 35 V CB 1.872 33.726 31.823 0.053 0.000 1.001 35 V HN 0.419 nan 8.190 nan 0.000 0.428 36 V N 6.719 126.657 119.914 0.040 0.000 2.407 36 V HA 0.469 4.589 4.120 0.000 0.000 0.278 36 V C -0.148 175.963 176.094 0.029 0.000 1.037 36 V CA -0.471 61.850 62.300 0.035 0.000 0.900 36 V CB 1.463 33.309 31.823 0.038 0.000 0.983 36 V HN 0.606 nan 8.190 nan 0.000 0.459 37 L N 6.064 127.300 121.223 0.023 0.000 2.317 37 L HA 0.629 4.969 4.340 0.000 0.000 0.281 37 L C 0.215 177.092 176.870 0.012 0.000 1.024 37 L CA -0.182 54.668 54.840 0.018 0.000 0.810 37 L CB 1.537 43.606 42.059 0.017 0.000 1.240 37 L HN 0.530 nan 8.230 nan 0.000 0.427 38 R N 2.675 123.181 120.500 0.010 0.000 2.435 38 R HA 0.598 4.938 4.340 0.000 0.000 0.308 38 R C -1.499 174.803 176.300 0.004 0.000 0.975 38 R CA -0.678 55.425 56.100 0.006 0.000 0.867 38 R CB 1.953 32.258 30.300 0.008 0.000 1.171 38 R HN 0.274 nan 8.270 nan 0.000 0.470 39 V N 4.492 124.406 119.914 -0.000 0.000 2.328 39 V HA 0.379 4.500 4.120 0.000 0.000 0.278 39 V C 0.194 176.286 176.094 -0.003 0.000 1.021 39 V CA -0.745 61.555 62.300 -0.001 0.000 0.838 39 V CB 1.265 33.086 31.823 -0.003 0.000 0.999 39 V HN 0.613 nan 8.190 nan 0.000 0.447 40 R N 3.242 123.741 120.500 -0.002 0.000 2.312 40 R HA 0.632 4.972 4.340 0.000 0.000 0.311 40 R C -0.902 175.396 176.300 -0.003 0.000 1.004 40 R CA -0.418 55.680 56.100 -0.003 0.000 0.902 40 R CB 1.394 31.693 30.300 -0.001 0.000 1.073 40 R HN 0.637 nan 8.270 nan 0.000 0.457 41 C N 0.956 120.254 119.300 -0.004 0.000 2.397 41 C HA 0.169 4.629 4.460 0.000 0.000 0.343 41 C C 2.119 177.107 174.990 -0.004 0.000 1.188 41 C CA -0.626 58.389 59.018 -0.004 0.000 1.992 41 C CB 1.750 29.486 27.740 -0.006 0.000 2.358 41 C HN 1.022 nan 8.230 nan 0.000 0.518 42 S N 0.869 116.567 115.700 -0.003 0.000 2.440 42 S HA -0.213 4.257 4.470 0.000 0.000 0.240 42 S C 0.931 175.529 174.600 -0.003 0.000 1.014 42 S CA 2.046 60.245 58.200 -0.003 0.000 0.980 42 S CB -0.469 62.730 63.200 -0.002 0.000 0.775 42 S HN 0.916 nan 8.310 nan 0.000 0.499 43 D N 0.104 120.502 120.400 -0.004 0.000 2.325 43 D HA 0.264 4.904 4.640 0.000 0.000 0.225 43 D C 1.375 177.672 176.300 -0.004 0.000 1.096 43 D CA 0.475 54.472 54.000 -0.004 0.000 0.844 43 D CB -0.556 40.241 40.800 -0.005 0.000 0.925 43 D HN 0.569 nan 8.370 nan 0.000 0.513 44 G N -0.353 108.445 108.800 -0.004 0.000 2.205 44 G HA2 -0.281 3.679 3.960 0.000 0.000 0.261 44 G HA3 -0.281 3.679 3.960 0.000 0.000 0.261 44 G C 0.229 175.126 174.900 -0.005 0.000 0.980 44 G CA 0.258 45.356 45.100 -0.004 0.000 0.632 44 G HN 0.392 nan 8.290 nan 0.000 0.533 45 V N 1.220 121.131 119.914 -0.006 0.000 2.530 45 V HA 0.512 4.633 4.120 0.000 0.000 0.282 45 V C 0.515 176.604 176.094 -0.009 0.000 1.048 45 V CA 0.028 62.323 62.300 -0.008 0.000 0.997 45 V CB 1.649 33.466 31.823 -0.011 0.000 0.987 45 V HN 0.447 nan 8.190 nan 0.000 0.477 46 E N 3.171 123.366 120.200 -0.009 0.000 2.179 46 E HA 0.631 4.981 4.350 0.000 0.000 0.275 46 E C -0.065 176.527 176.600 -0.013 0.000 0.945 46 E CA -0.535 55.860 56.400 -0.008 0.000 0.792 46 E CB 1.714 31.411 29.700 -0.005 0.000 1.125 46 E HN 0.818 nan 8.360 nan 0.000 0.397 47 G N 4.232 113.023 108.800 -0.014 0.000 2.416 47 G HA2 0.561 4.521 3.960 0.000 0.000 0.329 47 G HA3 0.561 4.521 3.960 0.000 0.000 0.329 47 G C -0.491 174.400 174.900 -0.016 0.000 1.173 47 G CA -0.764 44.324 45.100 -0.020 0.000 0.929 47 G HN 0.618 nan 8.290 nan 0.000 0.475 48 I N 0.015 120.573 120.570 -0.020 0.000 2.569 48 I HA 0.970 5.140 4.170 0.000 0.000 0.296 48 I C 0.165 176.272 176.117 -0.017 0.000 1.028 48 I CA -1.078 60.215 61.300 -0.012 0.000 1.082 48 I CB 2.486 40.483 38.000 -0.005 0.000 1.264 48 I HN 0.653 nan 8.210 nan 0.000 0.429 49 G N 3.306 112.102 108.800 -0.007 0.000 2.725 49 G HA2 0.599 4.559 3.960 0.000 0.000 0.288 49 G HA3 0.599 4.559 3.960 0.000 0.000 0.288 49 G C -2.085 172.818 174.900 0.004 0.000 1.399 49 G CA -0.597 44.498 45.100 -0.009 0.000 0.859 49 G HN 0.883 nan 8.290 nan 0.000 0.479 50 E N -0.842 119.360 120.200 0.004 0.000 2.278 50 E HA 0.588 4.938 4.350 0.000 0.000 0.272 50 E C -1.103 175.516 176.600 0.033 0.000 0.890 50 E CA -1.010 55.402 56.400 0.020 0.000 0.770 50 E CB 1.914 31.623 29.700 0.015 0.000 1.212 50 E HN 0.777 nan 8.360 nan 0.000 0.415 51 A N 3.645 126.505 122.820 0.067 0.000 2.328 51 A HA 0.573 4.893 4.320 0.000 0.000 0.318 51 A C -0.801 176.878 177.584 0.158 0.000 1.347 51 A CA -0.395 51.718 52.037 0.127 0.000 0.842 51 A CB 1.254 20.338 19.000 0.140 0.000 1.148 51 A HN 0.475 nan 8.150 nan 0.000 0.499 52 T N 1.230 115.901 114.554 0.194 0.000 2.876 52 T HA 0.721 5.071 4.350 0.000 0.000 0.289 52 T C -0.132 174.741 174.700 0.288 0.000 1.014 52 T CA -0.347 61.855 62.100 0.170 0.000 0.986 52 T CB 1.831 70.749 68.868 0.083 0.000 1.021 52 T HN 0.695 nan 8.240 nan 0.000 0.458 53 T N 1.212 115.871 114.554 0.176 0.000 2.831 53 T HA 0.769 5.119 4.350 0.000 0.000 0.287 53 T C -1.325 173.401 174.700 0.043 0.000 1.070 53 T CA -0.731 61.468 62.100 0.165 0.000 1.010 53 T CB 0.807 69.630 68.868 -0.075 0.000 1.264 53 T HN 0.470 nan 8.240 nan 0.000 0.532 54 I N 1.766 122.334 120.570 -0.002 0.000 2.354 54 I HA 0.492 4.662 4.170 0.000 0.000 0.292 54 I C 1.048 177.166 176.117 0.001 0.000 0.989 54 I CA -0.558 60.664 61.300 -0.130 0.000 1.188 54 I CB 1.420 39.111 38.000 -0.514 0.000 1.342 54 I HN 0.988 nan 8.210 nan 0.000 0.457 55 G N 4.949 113.757 108.800 0.013 0.000 2.325 55 G HA2 -0.006 3.954 3.960 0.000 0.000 0.274 55 G HA3 -0.006 3.954 3.960 0.000 0.000 0.274 55 G C 0.840 175.800 174.900 0.101 0.000 0.921 55 G CA 0.488 45.638 45.100 0.084 0.000 1.340 55 G HN 1.436 nan 8.290 nan 0.000 0.447 56 G N 0.138 108.965 108.800 0.045 0.000 2.602 56 G HA2 -0.283 3.677 3.960 0.000 0.000 0.310 56 G HA3 -0.283 3.677 3.960 0.000 0.000 0.310 56 G C 0.998 175.898 174.900 -0.000 0.000 1.183 56 G CA 0.792 45.903 45.100 0.020 0.000 0.979 56 G HN 1.462 nan 8.290 nan 0.000 0.545 57 L N 1.745 122.968 121.223 -0.001 0.000 2.728 57 L HA 0.516 4.856 4.340 0.000 0.000 0.238 57 L C 2.777 179.618 176.870 -0.049 0.000 1.143 57 L CA 0.854 55.675 54.840 -0.030 0.000 0.937 57 L CB 0.322 42.371 42.059 -0.017 0.000 1.225 57 L HN 0.674 nan 8.230 nan 0.000 0.507 58 A N -0.499 122.308 122.820 -0.023 0.000 2.067 58 A HA -0.118 4.202 4.320 0.000 0.000 0.219 58 A C 1.451 178.772 177.584 -0.438 0.000 1.158 58 A CA 1.414 53.347 52.037 -0.173 0.000 0.661 58 A CB -0.333 18.606 19.000 -0.101 0.000 0.801 58 A HN 0.462 nan 8.150 nan 0.000 0.452 59 Y N -1.441 118.805 120.300 -0.090 0.000 2.500 59 Y HA 0.455 5.005 4.550 0.000 0.000 0.246 59 Y C 1.150 176.966 175.900 -0.139 0.000 1.146 59 Y CA 0.024 58.071 58.100 -0.088 0.000 1.230 59 Y CB 0.666 39.110 38.460 -0.028 0.000 1.214 59 Y HN 0.364 nan 8.280 nan 0.000 0.526 60 G N -2.165 106.537 108.800 -0.164 0.000 2.488 60 G HA2 0.192 4.152 3.960 0.000 0.000 0.301 60 G HA3 0.192 4.152 3.960 0.000 0.000 0.301 60 G C -1.066 173.626 174.900 -0.346 0.000 1.339 60 G CA -0.615 44.270 45.100 -0.357 0.000 0.803 60 G HN -0.131 nan 8.290 nan 0.000 0.482 61 Y N 0.183 120.399 120.300 -0.140 0.000 2.510 61 Y HA 0.300 4.850 4.550 0.000 0.000 0.273 61 Y C 1.315 177.120 175.900 -0.159 0.000 1.119 61 Y CA 0.019 58.052 58.100 -0.111 0.000 1.286 61 Y CB 0.324 38.751 38.460 -0.055 0.000 1.061 61 Y HN 0.336 nan 8.280 nan 0.000 0.542 62 E N 0.534 120.618 120.200 -0.195 0.000 2.191 62 E HA 0.417 4.767 4.350 0.000 0.000 0.278 62 E C -0.212 176.234 176.600 -0.257 0.000 0.972 62 E CA -0.527 55.732 56.400 -0.234 0.000 0.804 62 E CB 1.371 30.878 29.700 -0.322 0.000 1.110 62 E HN 0.082 nan 8.360 nan 0.000 0.394 63 S N 1.843 117.468 115.700 -0.125 0.000 2.621 63 S HA 0.399 4.869 4.470 0.000 0.000 0.302 63 S C -2.177 172.391 174.600 -0.053 0.000 1.093 63 S CA -1.583 56.567 58.200 -0.084 0.000 1.017 63 S CB 1.917 65.094 63.200 -0.039 0.000 1.077 63 S HN 0.121 nan 8.310 nan 0.000 0.517 64 P HA -0.098 nan 4.420 nan 0.000 0.216 64 P C 0.864 178.167 177.300 0.006 0.000 1.153 64 P CA 1.363 64.462 63.100 -0.001 0.000 0.858 64 P CB 0.024 31.729 31.700 0.010 0.000 0.789 65 E N -0.927 119.275 120.200 0.004 0.000 2.106 65 E HA -0.068 4.282 4.350 0.000 0.000 0.192 65 E C 2.269 178.876 176.600 0.011 0.000 0.984 65 E CA 1.487 57.892 56.400 0.009 0.000 0.806 65 E CB -1.296 28.409 29.700 0.008 0.000 0.750 65 E HN 0.234 nan 8.360 nan 0.000 0.458 66 G N 0.359 109.162 108.800 0.005 0.000 2.403 66 G HA2 -0.162 3.798 3.960 0.000 0.000 0.216 66 G HA3 -0.162 3.798 3.960 0.000 0.000 0.216 66 G C 1.611 176.526 174.900 0.024 0.000 1.154 66 G CA 0.358 45.467 45.100 0.014 0.000 0.784 66 G HN 0.144 nan 8.290 nan 0.000 0.538 67 I N 0.296 120.876 120.570 0.017 0.000 2.179 67 I HA -0.165 4.005 4.170 0.000 0.000 0.242 67 I C 2.732 178.874 176.117 0.042 0.000 1.088 67 I CA 1.405 62.727 61.300 0.037 0.000 1.357 67 I CB -0.121 37.903 38.000 0.040 0.000 1.051 67 I HN 0.106 nan 8.210 nan 0.000 0.409 68 K N 0.985 121.404 120.400 0.031 0.000 2.026 68 K HA -0.198 4.122 4.320 0.000 0.000 0.208 68 K C 2.240 178.853 176.600 0.022 0.000 1.048 68 K CA 1.507 57.809 56.287 0.026 0.000 0.929 68 K CB -0.163 32.350 32.500 0.021 0.000 0.713 68 K HN 0.296 nan 8.250 nan 0.000 0.439 69 A N 1.908 124.741 122.820 0.022 0.000 1.892 69 A HA -0.228 4.092 4.320 0.000 0.000 0.218 69 A C 1.813 179.413 177.584 0.027 0.000 1.188 69 A CA 1.999 54.047 52.037 0.018 0.000 0.631 69 A CB -0.668 18.347 19.000 0.026 0.000 0.822 69 A HN 0.401 nan 8.150 nan 0.000 0.447 70 N N -0.232 118.508 118.700 0.068 0.000 2.270 70 N HA -0.024 4.716 4.740 0.000 0.000 0.181 70 N C 1.706 177.272 175.510 0.093 0.000 1.016 70 N CA 1.320 54.447 53.050 0.129 0.000 0.870 70 N CB -0.344 38.225 38.487 0.137 0.000 0.979 70 N HN 0.583 nan 8.380 nan 0.000 0.431 71 I N 1.257 121.861 120.570 0.057 0.000 2.202 71 I HA -0.222 3.948 4.170 0.000 0.000 0.242 71 I C 1.602 177.726 176.117 0.012 0.000 1.091 71 I CA 1.106 62.432 61.300 0.043 0.000 1.368 71 I CB -0.195 37.828 38.000 0.038 0.000 1.058 71 I HN -0.061 nan 8.210 nan 0.000 0.410 72 D N 1.075 121.470 120.400 -0.008 0.000 2.117 72 D HA -0.149 4.492 4.640 0.000 0.000 0.197 72 D C 2.139 178.386 176.300 -0.089 0.000 0.987 72 D CA 1.724 55.703 54.000 -0.035 0.000 0.829 72 D CB -0.092 40.690 40.800 -0.030 0.000 0.961 72 D HN 0.361 nan 8.370 nan 0.000 0.460 73 A N -0.985 121.736 122.820 -0.165 0.000 2.030 73 A HA -0.003 4.317 4.320 0.000 0.000 0.215 73 A C 1.353 178.602 177.584 -0.557 0.000 1.164 73 A CA 1.057 52.862 52.037 -0.387 0.000 0.697 73 A CB -0.162 18.512 19.000 -0.543 0.000 0.827 73 A HN 0.292 nan 8.150 nan 0.000 0.457 74 H N -2.653 116.423 119.070 0.010 0.000 2.067 74 H HA 0.268 4.825 4.556 0.000 0.000 0.220 74 H C 1.531 176.866 175.328 0.011 0.000 0.883 74 H CA -0.052 56.001 56.048 0.009 0.000 1.042 74 H CB -0.037 29.731 29.762 0.010 0.000 1.305 74 H HN 0.196 nan 8.280 nan 0.000 0.430 75 L N 1.450 122.758 121.223 0.142 0.000 1.955 75 L HA -0.142 4.198 4.340 0.000 0.000 0.213 75 L C 2.605 179.505 176.870 0.050 0.000 1.072 75 L CA 2.200 57.090 54.840 0.084 0.000 0.755 75 L CB -1.208 40.895 42.059 0.074 0.000 0.888 75 L HN 0.412 nan 8.230 nan 0.000 0.432 76 A N -0.327 122.513 122.820 0.034 0.000 1.883 76 A HA -0.153 4.167 4.320 0.000 0.000 0.217 76 A C 0.224 177.816 177.584 0.014 0.000 1.186 76 A CA 1.923 53.971 52.037 0.018 0.000 0.624 76 A CB -2.016 16.990 19.000 0.009 0.000 0.822 76 A HN 0.342 nan 8.150 nan 0.000 0.444 77 P HA -0.159 nan 4.420 nan 0.000 0.217 77 P C 1.552 178.861 177.300 0.016 0.000 1.148 77 P CA 1.901 65.005 63.100 0.007 0.000 0.828 77 P CB -0.076 31.623 31.700 -0.002 0.000 0.783 78 A N -1.323 121.514 122.820 0.028 0.000 2.066 78 A HA -0.058 4.262 4.320 0.000 0.000 0.218 78 A C 1.922 179.517 177.584 0.019 0.000 1.157 78 A CA 1.090 53.143 52.037 0.027 0.000 0.670 78 A CB -1.163 17.859 19.000 0.036 0.000 0.804 78 A HN 0.168 nan 8.150 nan 0.000 0.453 79 L N -0.142 121.091 121.223 0.017 0.000 2.554 79 L HA 0.189 4.529 4.340 0.000 0.000 0.225 79 L C -0.121 176.754 176.870 0.008 0.000 1.104 79 L CA -0.433 54.414 54.840 0.012 0.000 0.866 79 L CB -0.143 41.923 42.059 0.012 0.000 1.047 79 L HN 0.151 nan 8.230 nan 0.000 0.468 80 I N 1.781 122.355 120.570 0.007 0.000 2.662 80 I HA 0.066 4.236 4.170 0.000 0.000 0.285 80 I C 1.449 177.568 176.117 0.004 0.000 1.161 80 I CA 1.178 62.481 61.300 0.004 0.000 1.415 80 I CB -0.171 37.831 38.000 0.003 0.000 1.385 80 I HN 0.400 nan 8.210 nan 0.000 0.552 81 G N 5.627 114.428 108.800 0.002 0.000 2.234 81 G HA2 -0.209 3.751 3.960 0.000 0.000 0.235 81 G HA3 -0.209 3.751 3.960 0.000 0.000 0.235 81 G C 0.390 175.291 174.900 0.002 0.000 0.997 81 G CA -0.371 44.730 45.100 0.002 0.000 0.623 81 G HN 0.457 nan 8.290 nan 0.000 0.514 82 L N 1.353 122.577 121.223 0.003 0.000 2.472 82 L HA 0.554 4.894 4.340 0.000 0.000 0.260 82 L C 1.448 178.319 176.870 0.001 0.000 1.209 82 L CA -0.133 54.708 54.840 0.002 0.000 0.817 82 L CB 0.514 42.575 42.059 0.004 0.000 1.106 82 L HN 0.394 nan 8.230 nan 0.000 0.479 83 A N 1.034 123.854 122.820 0.000 0.000 2.454 83 A HA 0.386 4.706 4.320 0.000 0.000 0.260 83 A C 0.956 178.539 177.584 -0.002 0.000 1.106 83 A CA 0.300 52.337 52.037 -0.001 0.000 0.780 83 A CB 0.603 19.602 19.000 -0.001 0.000 1.044 83 A HN 0.914 nan 8.150 nan 0.000 0.498 84 A N 2.347 125.165 122.820 -0.003 0.000 2.014 84 A HA -0.075 4.245 4.320 0.000 0.000 0.218 84 A C 1.497 179.077 177.584 -0.007 0.000 1.163 84 A CA 1.588 53.622 52.037 -0.005 0.000 0.652 84 A CB -0.294 18.703 19.000 -0.006 0.000 0.808 84 A HN 0.853 nan 8.150 nan 0.000 0.449 85 D N -0.882 119.514 120.400 -0.006 0.000 2.355 85 D HA -0.053 4.587 4.640 0.000 0.000 0.218 85 D C 0.258 176.554 176.300 -0.006 0.000 1.004 85 D CA 0.161 54.157 54.000 -0.007 0.000 0.880 85 D CB -0.428 40.368 40.800 -0.007 0.000 0.911 85 D HN 0.254 nan 8.370 nan 0.000 0.528 86 N N 0.986 119.683 118.700 -0.004 0.000 2.936 86 N HA 0.181 4.921 4.740 0.000 0.000 0.243 86 N C 0.803 176.311 175.510 -0.003 0.000 1.149 86 N CA -0.348 52.700 53.050 -0.003 0.000 0.914 86 N CB 0.334 38.820 38.487 -0.002 0.000 1.179 86 N HN 0.058 nan 8.380 nan 0.000 0.502 87 I N 0.996 121.563 120.570 -0.005 0.000 2.286 87 I HA -0.189 3.981 4.170 0.000 0.000 0.245 87 I C 2.287 178.403 176.117 -0.002 0.000 1.104 87 I CA 0.523 61.820 61.300 -0.005 0.000 1.397 87 I CB -0.135 37.859 38.000 -0.009 0.000 1.072 87 I HN 0.553 nan 8.210 nan 0.000 0.417 88 N N 1.592 120.292 118.700 -0.002 0.000 2.069 88 N HA -0.224 4.516 4.740 0.000 0.000 0.191 88 N C 2.004 177.515 175.510 0.002 0.000 1.031 88 N CA 1.698 54.749 53.050 0.000 0.000 0.852 88 N CB 0.064 38.552 38.487 0.001 0.000 1.018 88 N HN 0.330 nan 8.380 nan 0.000 0.423 89 A N 0.936 123.757 122.820 0.001 0.000 1.908 89 A HA -0.027 4.293 4.320 0.000 0.000 0.218 89 A C 2.404 179.990 177.584 0.003 0.000 1.181 89 A CA 1.893 53.932 52.037 0.002 0.000 0.627 89 A CB -0.947 18.054 19.000 0.001 0.000 0.818 89 A HN 0.528 nan 8.150 nan 0.000 0.445 90 A N -1.024 121.797 122.820 0.003 0.000 1.902 90 A HA -0.095 4.225 4.320 0.000 0.000 0.217 90 A C 2.141 179.729 177.584 0.008 0.000 1.181 90 A CA 1.978 54.018 52.037 0.005 0.000 0.623 90 A CB -0.438 18.564 19.000 0.004 0.000 0.818 90 A HN 0.424 nan 8.150 nan 0.000 0.443 91 M N -1.039 118.565 119.600 0.006 0.000 2.200 91 M HA 0.018 4.498 4.480 0.000 0.000 0.265 91 M C 1.789 178.095 176.300 0.009 0.000 1.066 91 M CA 0.948 56.253 55.300 0.008 0.000 1.127 91 M CB -1.305 31.299 32.600 0.006 0.000 1.379 91 M HN 0.281 nan 8.290 nan 0.000 0.420 92 L N 0.280 121.507 121.223 0.007 0.000 2.275 92 L HA -0.123 4.217 4.340 0.000 0.000 0.215 92 L C 2.353 179.227 176.870 0.007 0.000 1.119 92 L CA 1.550 56.394 54.840 0.006 0.000 0.790 92 L CB -1.179 40.882 42.059 0.004 0.000 0.919 92 L HN 0.265 nan 8.230 nan 0.000 0.443 93 K N -0.395 120.010 120.400 0.009 0.000 2.031 93 K HA -0.082 4.238 4.320 0.000 0.000 0.205 93 K C 2.037 178.645 176.600 0.014 0.000 1.049 93 K CA 1.133 57.426 56.287 0.010 0.000 0.939 93 K CB -0.127 32.380 32.500 0.011 0.000 0.717 93 K HN 0.216 nan 8.250 nan 0.000 0.438 94 L N 0.845 122.078 121.223 0.017 0.000 2.083 94 L HA -0.189 4.151 4.340 0.000 0.000 0.209 94 L C 1.791 178.671 176.870 0.018 0.000 1.083 94 L CA 1.140 55.993 54.840 0.022 0.000 0.752 94 L CB -0.548 41.527 42.059 0.027 0.000 0.899 94 L HN 0.269 nan 8.230 nan 0.000 0.433 95 D N 0.165 120.574 120.400 0.014 0.000 2.144 95 D HA -0.175 4.465 4.640 0.000 0.000 0.199 95 D C 2.176 178.480 176.300 0.006 0.000 0.984 95 D CA 1.121 55.128 54.000 0.012 0.000 0.834 95 D CB 0.039 40.845 40.800 0.010 0.000 0.955 95 D HN 0.220 nan 8.370 nan 0.000 0.465 96 K N 0.164 120.566 120.400 0.005 0.000 2.103 96 K HA 0.025 4.345 4.320 0.000 0.000 0.204 96 K C 2.128 178.726 176.600 -0.003 0.000 1.052 96 K CA 0.408 56.696 56.287 0.001 0.000 0.945 96 K CB 0.091 32.592 32.500 0.002 0.000 0.722 96 K HN 0.132 nan 8.250 nan 0.000 0.443 97 L N -0.027 121.197 121.223 0.001 0.000 2.270 97 L HA 0.088 4.428 4.340 0.000 0.000 0.210 97 L C 0.662 177.518 176.870 -0.022 0.000 1.104 97 L CA -0.041 54.796 54.840 -0.005 0.000 0.804 97 L CB 0.185 42.252 42.059 0.012 0.000 0.937 97 L HN 0.028 nan 8.230 nan 0.000 0.450 98 A N 0.072 122.885 122.820 -0.012 0.000 2.427 98 A HA 0.560 4.880 4.320 0.000 0.000 0.298 98 A C -0.810 176.770 177.584 -0.005 0.000 1.036 98 A CA -0.644 51.381 52.037 -0.020 0.000 0.701 98 A CB 1.238 20.235 19.000 -0.005 0.000 1.250 98 A HN -0.032 nan 8.150 nan 0.000 0.412 99 K N 1.136 121.528 120.400 -0.013 0.000 2.110 99 K HA 0.633 4.953 4.320 0.000 0.000 0.263 99 K C 0.956 177.566 176.600 0.018 0.000 0.975 99 K CA 0.487 56.774 56.287 0.000 0.000 0.895 99 K CB 1.522 34.015 32.500 -0.013 0.000 1.060 99 K HN 1.604 nan 8.250 nan 0.000 0.448 100 G N 2.217 111.042 108.800 0.041 0.000 2.550 100 G HA2 -0.377 3.584 3.960 0.000 0.000 0.277 100 G HA3 -0.377 3.584 3.960 0.000 0.000 0.277 100 G C -0.234 174.726 174.900 0.099 0.000 1.190 100 G CA 0.117 45.266 45.100 0.082 0.000 0.971 100 G HN 0.876 nan 8.290 nan 0.000 0.559 101 N N -0.068 118.712 118.700 0.134 0.000 2.738 101 N HA -0.240 4.500 4.740 0.000 0.000 0.249 101 N C 1.534 177.147 175.510 0.173 0.000 1.047 101 N CA 1.955 55.092 53.050 0.145 0.000 0.707 101 N CB -1.336 37.207 38.487 0.094 0.000 0.937 101 N HN 1.515 nan 8.380 nan 0.000 0.545 102 T N -3.453 111.236 114.554 0.225 0.000 2.821 102 T HA -0.089 4.261 4.350 0.000 0.000 0.267 102 T C 1.598 176.385 174.700 0.144 0.000 1.046 102 T CA 0.913 63.106 62.100 0.155 0.000 1.139 102 T CB -0.286 68.641 68.868 0.099 0.000 0.871 102 T HN 0.211 nan 8.240 nan 0.000 0.454 103 F N 2.505 122.474 119.950 0.032 0.000 2.134 103 F HA 0.232 4.759 4.527 0.000 0.000 0.299 103 F C 2.976 178.789 175.800 0.022 0.000 1.097 103 F CA 0.470 58.484 58.000 0.022 0.000 1.264 103 F CB -1.200 37.814 39.000 0.023 0.000 1.001 103 F HN 0.273 nan 8.300 nan 0.000 0.479 104 A N 0.192 123.151 122.820 0.232 0.000 1.855 104 A HA -0.195 4.125 4.320 0.000 0.000 0.215 104 A C 2.242 179.879 177.584 0.088 0.000 1.191 104 A CA 1.680 53.797 52.037 0.133 0.000 0.613 104 A CB -0.710 18.357 19.000 0.112 0.000 0.829 104 A HN 0.313 nan 8.150 nan 0.000 0.442 105 K N -0.259 120.190 120.400 0.082 0.000 2.113 105 K HA -0.154 4.166 4.320 0.000 0.000 0.208 105 K C 2.431 179.046 176.600 0.025 0.000 1.047 105 K CA 1.500 57.816 56.287 0.049 0.000 0.928 105 K CB -0.253 32.274 32.500 0.046 0.000 0.716 105 K HN 0.465 nan 8.250 nan 0.000 0.446 106 S N 0.192 115.901 115.700 0.014 0.000 2.368 106 S HA -0.108 4.362 4.470 0.000 0.000 0.225 106 S C 2.118 176.709 174.600 -0.015 0.000 1.030 106 S CA 1.493 59.678 58.200 -0.025 0.000 0.999 106 S CB -0.488 62.663 63.200 -0.083 0.000 0.844 106 S HN 0.481 nan 8.310 nan 0.000 0.459 107 G N 1.342 110.150 108.800 0.014 0.000 2.418 107 G HA2 -0.110 3.850 3.960 0.000 0.000 0.217 107 G HA3 -0.110 3.850 3.960 0.000 0.000 0.217 107 G C 1.419 176.323 174.900 0.007 0.000 1.158 107 G CA 0.940 46.049 45.100 0.015 0.000 0.771 107 G HN 0.573 nan 8.290 nan 0.000 0.545 108 I N 0.243 120.822 120.570 0.014 0.000 2.202 108 I HA -0.116 4.054 4.170 0.000 0.000 0.242 108 I C 2.652 178.767 176.117 -0.004 0.000 1.091 108 I CA 1.422 62.728 61.300 0.009 0.000 1.368 108 I CB -0.208 37.803 38.000 0.018 0.000 1.058 108 I HN 0.271 nan 8.210 nan 0.000 0.410 109 E N 0.790 120.985 120.200 -0.008 0.000 2.077 109 E HA -0.201 4.149 4.350 0.000 0.000 0.193 109 E C 2.246 178.827 176.600 -0.032 0.000 0.989 109 E CA 1.546 57.935 56.400 -0.018 0.000 0.800 109 E CB 0.120 29.809 29.700 -0.018 0.000 0.746 109 E HN 0.354 nan 8.360 nan 0.000 0.452 110 S N 0.392 116.070 115.700 -0.038 0.000 2.370 110 S HA -0.207 4.263 4.470 0.000 0.000 0.226 110 S C 2.015 176.583 174.600 -0.053 0.000 1.033 110 S CA 1.113 59.280 58.200 -0.055 0.000 1.011 110 S CB -0.269 62.898 63.200 -0.054 0.000 0.852 110 S HN 0.489 nan 8.310 nan 0.000 0.457 111 A N 0.993 123.793 122.820 -0.034 0.000 1.930 111 A HA 0.032 4.352 4.320 0.000 0.000 0.217 111 A C 2.010 179.575 177.584 -0.031 0.000 1.175 111 A CA 1.010 53.029 52.037 -0.029 0.000 0.627 111 A CB -0.496 18.495 19.000 -0.015 0.000 0.815 111 A HN 0.353 nan 8.150 nan 0.000 0.443 112 L N -0.389 120.818 121.223 -0.027 0.000 2.005 112 L HA -0.062 4.278 4.340 0.000 0.000 0.207 112 L C 2.483 179.332 176.870 -0.035 0.000 1.072 112 L CA 1.428 56.253 54.840 -0.025 0.000 0.744 112 L CB -1.082 40.966 42.059 -0.018 0.000 0.895 112 L HN 0.353 nan 8.230 nan 0.000 0.433 113 L N -0.681 120.515 121.223 -0.046 0.000 2.079 113 L HA -0.256 4.084 4.340 0.000 0.000 0.210 113 L C 2.250 179.074 176.870 -0.077 0.000 1.081 113 L CA 1.416 56.220 54.840 -0.060 0.000 0.752 113 L CB -0.486 41.530 42.059 -0.071 0.000 0.896 113 L HN 0.330 nan 8.230 nan 0.000 0.433 114 D N -0.055 120.296 120.400 -0.081 0.000 2.084 114 D HA -0.179 4.461 4.640 0.000 0.000 0.194 114 D C 2.166 178.430 176.300 -0.061 0.000 0.990 114 D CA 1.465 55.412 54.000 -0.088 0.000 0.826 114 D CB 0.099 40.853 40.800 -0.077 0.000 0.971 114 D HN 0.227 nan 8.370 nan 0.000 0.453 115 A N -0.165 122.629 122.820 -0.044 0.000 1.933 115 A HA -0.203 4.117 4.320 0.000 0.000 0.218 115 A C 2.205 179.771 177.584 -0.030 0.000 1.175 115 A CA 1.966 53.984 52.037 -0.031 0.000 0.628 115 A CB -0.875 18.112 19.000 -0.022 0.000 0.814 115 A HN 0.324 nan 8.150 nan 0.000 0.444 116 Q N -0.159 119.621 119.800 -0.033 0.000 2.167 116 Q HA 0.000 4.340 4.340 0.000 0.000 0.202 116 Q C 1.905 177.885 176.000 -0.032 0.000 0.970 116 Q CA 1.889 57.675 55.803 -0.029 0.000 0.855 116 Q CB -0.845 27.877 28.738 -0.027 0.000 0.911 116 Q HN 0.507 nan 8.270 nan 0.000 0.438 117 G N 0.357 109.129 108.800 -0.046 0.000 2.402 117 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 117 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 117 G C 1.285 176.164 174.900 -0.035 0.000 1.162 117 G CA 0.768 45.839 45.100 -0.048 0.000 0.777 117 G HN 0.333 nan 8.290 nan 0.000 0.539 118 K N -0.090 120.289 120.400 -0.036 0.000 2.057 118 K HA -0.056 4.264 4.320 0.000 0.000 0.207 118 K C 2.560 179.149 176.600 -0.018 0.000 1.049 118 K CA 1.023 57.294 56.287 -0.025 0.000 0.931 118 K CB -0.155 32.330 32.500 -0.025 0.000 0.714 118 K HN 0.178 nan 8.250 nan 0.000 0.440 119 R N 0.723 121.212 120.500 -0.018 0.000 2.080 119 R HA -0.139 4.201 4.340 0.000 0.000 0.236 119 R C 1.749 178.042 176.300 -0.011 0.000 1.137 119 R CA 1.372 57.464 56.100 -0.014 0.000 0.943 119 R CB -0.084 30.208 30.300 -0.014 0.000 0.846 119 R HN 0.033 nan 8.270 nan 0.000 0.431 120 L N -0.100 121.115 121.223 -0.013 0.000 2.558 120 L HA 0.255 4.596 4.340 0.000 0.000 0.225 120 L C 1.014 177.879 176.870 -0.008 0.000 1.128 120 L CA 1.344 56.178 54.840 -0.010 0.000 0.868 120 L CB 0.094 42.147 42.059 -0.010 0.000 1.006 120 L HN 0.551 nan 8.230 nan 0.000 0.454 121 G N 0.182 108.976 108.800 -0.010 0.000 2.246 121 G HA2 -0.261 3.699 3.960 0.000 0.000 0.273 121 G HA3 -0.261 3.699 3.960 0.000 0.000 0.273 121 G C 0.020 174.917 174.900 -0.005 0.000 1.055 121 G CA 0.375 45.471 45.100 -0.008 0.000 0.851 121 G HN 0.265 nan 8.290 nan 0.000 0.500 122 L N 0.282 121.500 121.223 -0.009 0.000 2.370 122 L HA 0.581 4.921 4.340 0.000 0.000 0.266 122 L C -1.983 174.881 176.870 -0.010 0.000 1.002 122 L CA -2.611 52.227 54.840 -0.004 0.000 0.818 122 L CB 2.734 44.791 42.059 -0.003 0.000 1.325 122 L HN -0.081 nan 8.230 nan 0.000 0.418 123 P HA 0.066 nan 4.420 nan 0.000 0.274 123 P C 0.844 178.136 177.300 -0.014 0.000 1.231 123 P CA -0.323 62.788 63.100 0.018 0.000 0.790 123 P CB 1.567 33.341 31.700 0.122 0.000 0.951 124 V N 2.086 121.908 119.914 -0.154 0.000 2.380 124 V HA -0.279 3.841 4.120 0.000 0.000 0.251 124 V C 2.696 178.802 176.094 0.020 0.000 1.063 124 V CA 2.979 65.192 62.300 -0.143 0.000 1.055 124 V CB -1.638 29.982 31.823 -0.339 0.000 0.657 124 V HN 0.727 nan 8.190 nan 0.000 0.455 125 S N -0.291 115.532 115.700 0.205 0.000 2.400 125 S HA -0.299 4.171 4.470 0.000 0.000 0.232 125 S C 1.894 176.535 174.600 0.068 0.000 1.025 125 S CA 1.820 60.107 58.200 0.146 0.000 0.993 125 S CB -0.428 62.851 63.200 0.133 0.000 0.808 125 S HN 0.775 nan 8.310 nan 0.000 0.478 126 E N 1.196 121.431 120.200 0.058 0.000 2.072 126 E HA 0.005 4.355 4.350 0.000 0.000 0.190 126 E C 2.016 178.626 176.600 0.017 0.000 0.982 126 E CA 0.751 57.169 56.400 0.030 0.000 0.803 126 E CB -0.219 29.496 29.700 0.025 0.000 0.755 126 E HN 0.554 nan 8.360 nan 0.000 0.453 127 L N 0.635 121.863 121.223 0.008 0.000 2.131 127 L HA -0.160 4.180 4.340 0.000 0.000 0.210 127 L C 2.061 178.933 176.870 0.002 0.000 1.092 127 L CA 0.794 55.633 54.840 -0.002 0.000 0.759 127 L CB -0.209 41.840 42.059 -0.017 0.000 0.903 127 L HN 0.278 nan 8.230 nan 0.000 0.435 128 L N -0.912 120.317 121.223 0.009 0.000 2.612 128 L HA 0.147 4.487 4.340 0.000 0.000 0.230 128 L C 1.418 178.299 176.870 0.019 0.000 1.140 128 L CA 0.594 55.442 54.840 0.013 0.000 0.896 128 L CB -0.131 41.937 42.059 0.016 0.000 1.065 128 L HN 0.452 nan 8.230 nan 0.000 0.447 129 G N -0.887 107.924 108.800 0.017 0.000 2.617 129 G HA2 0.010 3.970 3.960 0.000 0.000 0.197 129 G HA3 0.010 3.970 3.960 0.000 0.000 0.197 129 G C 0.484 175.394 174.900 0.018 0.000 1.017 129 G CA -0.332 44.778 45.100 0.017 0.000 0.713 129 G HN 0.732 nan 8.290 nan 0.000 0.481 130 G N -0.133 108.680 108.800 0.022 0.000 3.014 130 G HA2 0.498 4.458 3.960 0.000 0.000 0.683 130 G HA3 0.498 4.458 3.960 0.000 0.000 0.683 130 G C -0.275 174.637 174.900 0.019 0.000 1.271 130 G CA 0.428 45.540 45.100 0.019 0.000 0.843 130 G HN 1.475 nan 8.290 nan 0.000 0.612 131 R N 0.155 120.663 120.500 0.015 0.000 2.615 131 R HA 0.668 5.008 4.340 0.000 0.000 0.270 131 R C 0.984 177.287 176.300 0.004 0.000 1.081 131 R CA -0.115 55.989 56.100 0.006 0.000 1.154 131 R CB 1.261 31.555 30.300 -0.010 0.000 1.063 131 R HN 1.319 nan 8.270 nan 0.000 0.519 132 V N -1.808 118.108 119.914 0.003 0.000 3.380 132 V HA 0.305 4.425 4.120 0.000 0.000 0.307 132 V C 0.062 176.154 176.094 -0.005 0.000 1.434 132 V CA -0.167 62.134 62.300 0.001 0.000 1.075 132 V CB -1.205 30.621 31.823 0.004 0.000 0.954 132 V HN 0.948 nan 8.190 nan 0.000 0.444 133 R N -1.710 118.784 120.500 -0.011 0.000 2.712 133 R HA 0.472 4.812 4.340 0.000 0.000 0.272 133 R C -1.193 175.087 176.300 -0.032 0.000 1.032 133 R CA -0.447 55.643 56.100 -0.018 0.000 0.874 133 R CB 0.916 31.204 30.300 -0.019 0.000 1.256 133 R HN -0.033 nan 8.270 nan 0.000 0.468 134 D N 0.248 120.629 120.400 -0.033 0.000 2.407 134 D HA 0.088 4.728 4.640 0.000 0.000 0.208 134 D C -0.268 175.982 176.300 -0.084 0.000 1.083 134 D CA 0.713 54.688 54.000 -0.042 0.000 0.844 134 D CB 0.976 41.776 40.800 0.001 0.000 0.967 134 D HN 0.560 nan 8.370 nan 0.000 0.506 135 S N -0.135 115.494 115.700 -0.119 0.000 2.579 135 S HA 0.661 5.132 4.470 0.000 0.000 0.272 135 S C -1.121 173.388 174.600 -0.152 0.000 1.141 135 S CA -0.863 57.192 58.200 -0.241 0.000 0.843 135 S CB 1.996 64.894 63.200 -0.503 0.000 1.122 135 S HN -0.016 nan 8.310 nan 0.000 0.468 136 L N 1.328 122.467 121.223 -0.140 0.000 2.362 136 L HA 0.635 4.975 4.340 0.000 0.000 0.271 136 L C -0.239 176.625 176.870 -0.009 0.000 1.002 136 L CA -0.809 54.006 54.840 -0.043 0.000 0.818 136 L CB 1.848 43.916 42.059 0.016 0.000 1.298 136 L HN 0.823 nan 8.230 nan 0.000 0.420 137 E N 1.641 121.855 120.200 0.022 0.000 2.376 137 E HA 0.278 4.628 4.350 0.000 0.000 0.266 137 E C -1.268 175.407 176.600 0.126 0.000 1.009 137 E CA 0.024 56.468 56.400 0.073 0.000 0.902 137 E CB 0.924 30.653 29.700 0.048 0.000 0.972 137 E HN 0.277 nan 8.360 nan 0.000 0.439 138 V N 4.434 124.477 119.914 0.215 0.000 2.444 138 V HA 0.638 4.758 4.120 0.000 0.000 0.294 138 V C 0.248 176.592 176.094 0.417 0.000 1.022 138 V CA -0.499 61.996 62.300 0.325 0.000 0.850 138 V CB 1.233 33.320 31.823 0.440 0.000 0.992 138 V HN 0.899 nan 8.190 nan 0.000 0.426 139 A N 5.207 128.234 122.820 0.346 0.000 2.272 139 A HA 0.716 5.036 4.320 0.000 0.000 0.275 139 A C -0.683 177.031 177.584 0.216 0.000 1.096 139 A CA -0.505 51.675 52.037 0.238 0.000 0.822 139 A CB 0.926 20.085 19.000 0.266 0.000 1.088 139 A HN 0.961 nan 8.150 nan 0.000 0.495 140 W N 0.403 121.487 121.300 -0.361 0.000 2.998 140 W HA 0.425 5.085 4.660 0.000 0.000 0.335 140 W C -1.431 174.893 176.519 -0.325 0.000 1.110 140 W CA -0.445 56.487 57.345 -0.689 0.000 1.230 140 W CB 2.066 30.989 29.460 -0.895 0.000 1.405 140 W HN 0.632 nan 8.180 nan 0.000 0.493 141 T N 6.225 120.044 114.554 -1.225 0.000 2.728 141 T HA 0.331 4.681 4.350 0.000 0.000 0.296 141 T C 0.160 174.381 174.700 -0.799 0.000 0.940 141 T CA -0.335 61.330 62.100 -0.725 0.000 1.013 141 T CB 0.720 69.269 68.868 -0.533 0.000 0.912 141 T HN 0.208 nan 8.240 nan 0.000 0.484 142 L N 3.070 124.110 121.223 -0.304 0.000 2.385 142 L HA 0.399 4.739 4.340 0.000 0.000 0.281 142 L C 1.105 177.887 176.870 -0.147 0.000 1.106 142 L CA -0.423 54.319 54.840 -0.163 0.000 0.856 142 L CB 0.459 42.487 42.059 -0.052 0.000 1.186 142 L HN 0.806 nan 8.230 nan 0.000 0.453 143 A N 1.258 123.982 122.820 -0.160 0.000 2.508 143 A HA 0.068 4.388 4.320 0.000 0.000 0.257 143 A C 1.833 179.388 177.584 -0.049 0.000 1.226 143 A CA 0.367 52.338 52.037 -0.111 0.000 0.947 143 A CB 0.080 18.976 19.000 -0.173 0.000 1.079 143 A HN 0.732 nan 8.150 nan 0.000 0.531 144 S N -1.104 114.584 115.700 -0.018 0.000 2.423 144 S HA 0.223 4.693 4.470 0.000 0.000 0.231 144 S C 1.735 176.320 174.600 -0.025 0.000 1.014 144 S CA 1.425 59.618 58.200 -0.011 0.000 0.965 144 S CB -0.444 62.757 63.200 0.003 0.000 0.785 144 S HN 1.867 nan 8.310 nan 0.000 0.495 145 G N 0.925 109.712 108.800 -0.021 0.000 2.205 145 G HA2 -0.253 3.707 3.960 0.000 0.000 0.261 145 G HA3 -0.253 3.707 3.960 0.000 0.000 0.261 145 G C -0.232 174.564 174.900 -0.173 0.000 0.980 145 G CA 0.345 45.388 45.100 -0.094 0.000 0.632 145 G HN 0.682 nan 8.290 nan 0.000 0.533 146 D N 0.216 120.574 120.400 -0.071 0.000 2.303 146 D HA 0.498 5.138 4.640 0.000 0.000 0.236 146 D C 1.609 177.923 176.300 0.024 0.000 1.068 146 D CA 0.257 54.221 54.000 -0.060 0.000 0.830 146 D CB 1.117 41.899 40.800 -0.031 0.000 1.109 146 D HN 0.001 nan 8.370 nan 0.000 0.496 147 T N 2.764 117.342 114.554 0.040 0.000 2.665 147 T HA -0.178 4.172 4.350 0.000 0.000 0.268 147 T C 1.800 176.545 174.700 0.074 0.000 1.035 147 T CA 1.752 63.945 62.100 0.156 0.000 1.151 147 T CB -0.028 68.942 68.868 0.170 0.000 0.862 147 T HN 0.591 nan 8.240 nan 0.000 0.438 148 A N 1.259 124.100 122.820 0.035 0.000 1.898 148 A HA -0.050 4.270 4.320 0.000 0.000 0.216 148 A C 2.339 179.929 177.584 0.009 0.000 1.181 148 A CA 1.605 53.652 52.037 0.016 0.000 0.620 148 A CB -0.574 18.431 19.000 0.007 0.000 0.819 148 A HN 0.382 nan 8.150 nan 0.000 0.442 149 R N -0.480 120.026 120.500 0.010 0.000 2.081 149 R HA -0.156 4.184 4.340 0.000 0.000 0.235 149 R C 1.530 177.835 176.300 0.008 0.000 1.131 149 R CA 1.743 57.847 56.100 0.006 0.000 0.960 149 R CB -0.267 30.035 30.300 0.004 0.000 0.856 149 R HN 0.472 nan 8.270 nan 0.000 0.436 150 D N 0.296 120.710 120.400 0.023 0.000 2.084 150 D HA -0.153 4.487 4.640 0.000 0.000 0.194 150 D C 1.861 178.126 176.300 -0.060 0.000 0.990 150 D CA 1.304 55.305 54.000 0.002 0.000 0.826 150 D CB -0.191 40.637 40.800 0.046 0.000 0.971 150 D HN 0.271 nan 8.370 nan 0.000 0.453 151 I N 1.025 121.569 120.570 -0.044 0.000 2.264 151 I HA -0.266 3.904 4.170 0.000 0.000 0.248 151 I C 2.408 178.488 176.117 -0.063 0.000 1.111 151 I CA 1.092 62.351 61.300 -0.068 0.000 1.382 151 I CB -0.227 37.755 38.000 -0.031 0.000 1.060 151 I HN -0.069 nan 8.210 nan 0.000 0.418 152 A N 0.207 123.008 122.820 -0.032 0.000 1.930 152 A HA -0.235 4.085 4.320 0.000 0.000 0.217 152 A C 2.347 179.928 177.584 -0.004 0.000 1.175 152 A CA 1.742 53.770 52.037 -0.015 0.000 0.627 152 A CB -0.548 18.444 19.000 -0.013 0.000 0.815 152 A HN 0.492 nan 8.150 nan 0.000 0.443 153 E N -0.104 120.089 120.200 -0.012 0.000 2.072 153 E HA -0.092 4.258 4.350 0.000 0.000 0.191 153 E C 2.135 178.712 176.600 -0.039 0.000 0.985 153 E CA 0.955 57.374 56.400 0.032 0.000 0.801 153 E CB -0.240 29.508 29.700 0.079 0.000 0.750 153 E HN 0.521 nan 8.360 nan 0.000 0.452 154 A N 1.057 123.719 122.820 -0.265 0.000 1.877 154 A HA -0.181 4.139 4.320 0.000 0.000 0.216 154 A C 2.191 179.622 177.584 -0.254 0.000 1.186 154 A CA 1.593 53.201 52.037 -0.714 0.000 0.620 154 A CB -0.487 17.896 19.000 -1.028 0.000 0.822 154 A HN 0.101 nan 8.150 nan 0.000 0.443 155 R N -0.737 119.703 120.500 -0.100 0.000 2.091 155 R HA -0.158 4.182 4.340 0.000 0.000 0.238 155 R C 2.172 178.524 176.300 0.087 0.000 1.136 155 R CA 1.964 58.075 56.100 0.019 0.000 0.959 155 R CB -0.867 29.446 30.300 0.023 0.000 0.856 155 R HN 0.842 nan 8.270 nan 0.000 0.437 156 H N -0.852 118.211 119.070 -0.011 0.000 2.321 156 H HA -0.125 4.432 4.556 0.000 0.000 0.300 156 H C 1.532 176.878 175.328 0.031 0.000 1.087 156 H CA 1.856 57.906 56.048 0.003 0.000 1.319 156 H CB 0.191 29.944 29.762 -0.016 0.000 1.379 156 H HN 0.090 nan 8.280 nan 0.000 0.501 157 M N 0.666 120.246 119.600 -0.033 0.000 2.149 157 M HA -0.160 4.320 4.480 0.000 0.000 0.261 157 M C 2.708 179.085 176.300 0.128 0.000 1.064 157 M CA 0.946 56.246 55.300 -0.001 0.000 1.102 157 M CB -1.060 31.726 32.600 0.310 0.000 1.369 157 M HN 0.334 nan 8.290 nan 0.000 0.408 158 L N -0.448 120.931 121.223 0.259 0.000 2.093 158 L HA -0.208 4.132 4.340 0.000 0.000 0.208 158 L C 2.549 179.520 176.870 0.168 0.000 1.085 158 L CA 1.184 56.216 54.840 0.320 0.000 0.755 158 L CB -0.449 41.780 42.059 0.284 0.000 0.904 158 L HN 0.410 nan 8.230 nan 0.000 0.435 159 E N 1.094 121.324 120.200 0.050 0.000 2.031 159 E HA -0.242 4.108 4.350 0.000 0.000 0.193 159 E C 2.010 178.560 176.600 -0.083 0.000 0.994 159 E CA 1.593 57.992 56.400 -0.001 0.000 0.800 159 E CB -0.094 29.612 29.700 0.010 0.000 0.752 159 E HN 0.652 nan 8.360 nan 0.000 0.447 160 I N -2.096 118.347 120.570 -0.212 0.000 3.646 160 I HA 0.102 4.272 4.170 0.000 0.000 0.301 160 I C -0.054 175.893 176.117 -0.282 0.000 1.276 160 I CA -0.012 61.139 61.300 -0.248 0.000 1.254 160 I CB 0.031 37.820 38.000 -0.352 0.000 1.020 160 I HN 0.034 nan 8.210 nan 0.000 0.473 161 R N 1.099 121.436 120.500 -0.272 0.000 3.641 161 R HA -0.194 4.146 4.340 0.000 0.000 0.286 161 R C 1.165 176.931 176.300 -0.891 0.000 1.153 161 R CA 0.699 56.383 56.100 -0.692 0.000 0.775 161 R CB -2.124 27.740 30.300 -0.727 0.000 1.215 161 R HN 0.599 nan 8.270 nan 0.000 0.474 162 R N 0.223 120.471 120.500 -0.420 0.000 2.090 162 R HA 0.067 4.407 4.340 0.000 0.000 0.219 162 R C 0.294 176.342 176.300 -0.421 0.000 1.100 162 R CA 0.956 56.760 56.100 -0.493 0.000 0.991 162 R CB 0.403 30.368 30.300 -0.558 0.000 0.893 162 R HN 0.323 nan 8.270 nan 0.000 0.443 163 H N -0.937 118.291 119.070 0.263 0.000 2.961 163 H HA 0.262 4.818 4.556 0.000 0.000 0.371 163 H C -0.149 175.250 175.328 0.117 0.000 1.190 163 H CA -0.552 55.618 56.048 0.202 0.000 1.138 163 H CB 1.839 31.569 29.762 -0.055 0.000 1.816 163 H HN 0.105 nan 8.280 nan 0.000 0.551 164 R N -0.010 120.369 120.500 -0.202 0.000 2.539 164 R HA 0.380 4.720 4.340 0.000 0.000 0.342 164 R C -0.957 175.061 176.300 -0.471 0.000 0.941 164 R CA -0.074 55.810 56.100 -0.360 0.000 1.146 164 R CB 0.664 30.530 30.300 -0.724 0.000 1.541 164 R HN 0.081 nan 8.270 nan 0.000 0.525 165 V N 2.230 121.731 119.914 -0.687 0.000 2.443 165 V HA 0.495 4.615 4.120 0.000 0.000 0.293 165 V C -1.284 174.413 176.094 -0.662 0.000 1.021 165 V CA -0.625 61.418 62.300 -0.428 0.000 0.848 165 V CB 1.207 32.965 31.823 -0.107 0.000 0.998 165 V HN 0.063 nan 8.190 nan 0.000 0.424 166 F N 2.980 122.992 119.950 0.104 0.000 2.508 166 F HA 0.678 5.205 4.527 0.000 0.000 0.325 166 F C 0.126 175.940 175.800 0.024 0.000 1.090 166 F CA -0.811 57.231 58.000 0.070 0.000 0.945 166 F CB 1.951 40.992 39.000 0.067 0.000 1.156 166 F HN 0.301 nan 8.300 nan 0.000 0.463 167 K N 2.877 123.363 120.400 0.145 0.000 2.259 167 K HA 0.788 5.108 4.320 0.000 0.000 0.252 167 K C -1.827 174.777 176.600 0.007 0.000 0.936 167 K CA -0.577 55.743 56.287 0.057 0.000 0.810 167 K CB 1.408 33.949 32.500 0.069 0.000 1.143 167 K HN 0.740 nan 8.250 nan 0.000 0.427 168 L N 3.979 125.191 121.223 -0.019 0.000 2.376 168 L HA 0.418 4.758 4.340 0.000 0.000 0.275 168 L C -0.539 176.309 176.870 -0.037 0.000 0.987 168 L CA -0.776 54.041 54.840 -0.039 0.000 0.828 168 L CB 1.905 43.915 42.059 -0.082 0.000 1.249 168 L HN 0.521 nan 8.230 nan 0.000 0.409 169 K N 5.576 125.958 120.400 -0.029 0.000 2.285 169 K HA 0.516 4.836 4.320 0.000 0.000 0.286 169 K C -0.490 176.079 176.600 -0.052 0.000 1.072 169 K CA -0.116 56.148 56.287 -0.038 0.000 0.913 169 K CB 0.955 33.443 32.500 -0.019 0.000 1.067 169 K HN 0.520 nan 8.250 nan 0.000 0.479 170 I N -2.508 117.996 120.570 -0.110 0.000 3.294 170 I HA 0.724 4.894 4.170 0.000 0.000 0.311 170 I C 0.659 176.585 176.117 -0.319 0.000 1.111 170 I CA -0.684 60.535 61.300 -0.135 0.000 0.976 170 I CB 2.222 40.207 38.000 -0.026 0.000 1.260 170 I HN 0.649 nan 8.210 nan 0.000 0.474 171 G N 1.009 109.642 108.800 -0.278 0.000 2.253 171 G HA2 -0.185 3.775 3.960 0.000 0.000 0.209 171 G HA3 -0.185 3.775 3.960 0.000 0.000 0.209 171 G C 0.767 175.368 174.900 -0.499 0.000 0.997 171 G CA 0.287 45.155 45.100 -0.387 0.000 0.640 171 G HN 1.301 nan 8.290 nan 0.000 0.496 172 A N -0.049 122.387 122.820 -0.639 0.000 2.307 172 A HA 0.548 4.868 4.320 0.000 0.000 0.218 172 A C 0.823 178.300 177.584 -0.179 0.000 1.228 172 A CA 0.744 52.457 52.037 -0.541 0.000 0.857 172 A CB -0.078 18.602 19.000 -0.534 0.000 0.897 172 A HN 0.365 nan 8.150 nan 0.000 0.495 173 N N -0.521 118.130 118.700 -0.082 0.000 2.629 173 N HA 0.428 5.168 4.740 0.000 0.000 0.279 173 N C -3.229 172.306 175.510 0.042 0.000 1.344 173 N CA -1.640 51.400 53.050 -0.017 0.000 0.789 173 N CB 0.684 39.157 38.487 -0.024 0.000 1.508 173 N HN -0.215 nan 8.380 nan 0.000 0.516 174 P HA 0.029 nan 4.420 nan 0.000 0.264 174 P C 1.190 178.520 177.300 0.049 0.000 1.193 174 P CA -0.125 62.995 63.100 0.034 0.000 0.763 174 P CB 0.749 32.456 31.700 0.011 0.000 0.810 175 V N 3.206 123.140 119.914 0.032 0.000 2.233 175 V HA -0.320 3.800 4.120 0.000 0.000 0.252 175 V C 2.238 178.330 176.094 -0.002 0.000 1.063 175 V CA 2.384 64.679 62.300 -0.008 0.000 1.032 175 V CB -1.003 30.693 31.823 -0.211 0.000 0.645 175 V HN 0.621 nan 8.190 nan 0.000 0.446 176 E N -0.450 119.734 120.200 -0.027 0.000 2.171 176 E HA -0.277 4.073 4.350 0.000 0.000 0.197 176 E C 2.232 178.842 176.600 0.018 0.000 0.997 176 E CA 1.893 58.284 56.400 -0.014 0.000 0.810 176 E CB -0.263 29.424 29.700 -0.021 0.000 0.738 176 E HN 0.703 nan 8.360 nan 0.000 0.467 177 Q N -0.029 119.786 119.800 0.026 0.000 1.990 177 Q HA -0.193 4.147 4.340 0.000 0.000 0.200 177 Q C 1.518 177.564 176.000 0.077 0.000 0.980 177 Q CA 1.810 57.633 55.803 0.033 0.000 0.832 177 Q CB -0.116 28.629 28.738 0.012 0.000 0.897 177 Q HN 0.233 nan 8.270 nan 0.000 0.427 178 D N 0.267 120.731 120.400 0.106 0.000 2.133 178 D HA -0.175 4.465 4.640 0.000 0.000 0.195 178 D C 1.939 178.351 176.300 0.186 0.000 0.997 178 D CA 0.842 54.949 54.000 0.178 0.000 0.840 178 D CB -0.112 40.825 40.800 0.228 0.000 0.947 178 D HN 0.198 nan 8.370 nan 0.000 0.452 179 L N 1.350 122.654 121.223 0.134 0.000 2.017 179 L HA -0.148 4.192 4.340 0.000 0.000 0.208 179 L C 2.292 179.207 176.870 0.075 0.000 1.073 179 L CA 1.545 56.440 54.840 0.092 0.000 0.745 179 L CB -0.804 41.274 42.059 0.031 0.000 0.894 179 L HN 0.000 nan 8.230 nan 0.000 0.432 180 K N -1.110 119.334 120.400 0.073 0.000 2.063 180 K HA -0.274 4.046 4.320 0.000 0.000 0.208 180 K C 2.210 178.875 176.600 0.107 0.000 1.048 180 K CA 1.910 58.237 56.287 0.067 0.000 0.928 180 K CB -0.501 32.031 32.500 0.052 0.000 0.713 180 K HN 0.572 nan 8.250 nan 0.000 0.442 181 H N 0.163 119.242 119.070 0.015 0.000 2.253 181 H HA -0.126 4.430 4.556 0.000 0.000 0.296 181 H C 2.103 177.440 175.328 0.014 0.000 1.074 181 H CA 2.080 58.134 56.048 0.011 0.000 1.263 181 H CB 0.072 29.840 29.762 0.009 0.000 1.363 181 H HN 0.063 nan 8.280 nan 0.000 0.489 182 V N 0.778 120.633 119.914 -0.099 0.000 2.287 182 V HA -0.257 3.863 4.120 0.000 0.000 0.248 182 V C 2.884 178.932 176.094 -0.076 0.000 1.053 182 V CA 1.569 63.767 62.300 -0.171 0.000 1.027 182 V CB -0.577 31.209 31.823 -0.061 0.000 0.646 182 V HN 0.318 nan 8.190 nan 0.000 0.447 183 V N -0.106 119.799 119.914 -0.015 0.000 2.332 183 V HA -0.289 3.831 4.120 0.000 0.000 0.248 183 V C 2.569 178.661 176.094 -0.003 0.000 1.055 183 V CA 2.639 64.938 62.300 -0.002 0.000 1.038 183 V CB -1.054 30.776 31.823 0.012 0.000 0.651 183 V HN 0.628 nan 8.190 nan 0.000 0.450 184 T N 0.182 114.738 114.554 0.003 0.000 2.746 184 T HA -0.125 4.225 4.350 0.000 0.000 0.267 184 T C 1.826 176.522 174.700 -0.007 0.000 1.039 184 T CA 1.747 63.853 62.100 0.010 0.000 1.142 184 T CB -0.272 68.617 68.868 0.036 0.000 0.866 184 T HN 0.343 nan 8.240 nan 0.000 0.444 185 I N 0.776 121.323 120.570 -0.039 0.000 2.163 185 I HA -0.193 3.977 4.170 0.000 0.000 0.243 185 I C 2.589 178.691 176.117 -0.025 0.000 1.085 185 I CA 1.238 62.505 61.300 -0.054 0.000 1.347 185 I CB -0.266 37.655 38.000 -0.131 0.000 1.044 185 I HN 0.127 nan 8.210 nan 0.000 0.408 186 K N 1.287 121.676 120.400 -0.017 0.000 2.097 186 K HA -0.169 4.151 4.320 0.000 0.000 0.205 186 K C 2.167 178.775 176.600 0.014 0.000 1.050 186 K CA 1.383 57.676 56.287 0.009 0.000 0.938 186 K CB -0.265 32.241 32.500 0.011 0.000 0.718 186 K HN 0.065 nan 8.250 nan 0.000 0.442 187 R N 0.212 120.717 120.500 0.007 0.000 2.070 187 R HA -0.118 4.222 4.340 0.000 0.000 0.233 187 R C 1.746 178.053 176.300 0.011 0.000 1.137 187 R CA 1.760 57.867 56.100 0.010 0.000 0.945 187 R CB -0.091 30.214 30.300 0.009 0.000 0.845 187 R HN 0.191 nan 8.270 nan 0.000 0.430 188 E N 0.557 120.761 120.200 0.008 0.000 2.072 188 E HA -0.168 4.182 4.350 0.000 0.000 0.191 188 E C 2.086 178.693 176.600 0.013 0.000 0.985 188 E CA 1.064 57.468 56.400 0.008 0.000 0.801 188 E CB -0.172 29.529 29.700 0.002 0.000 0.750 188 E HN 0.420 nan 8.360 nan 0.000 0.452 189 L N -0.189 121.043 121.223 0.016 0.000 2.209 189 L HA 0.069 4.409 4.340 0.000 0.000 0.207 189 L C 1.676 178.571 176.870 0.042 0.000 1.094 189 L CA 0.519 55.379 54.840 0.033 0.000 0.790 189 L CB -0.865 41.224 42.059 0.049 0.000 0.932 189 L HN 0.196 nan 8.230 nan 0.000 0.447 190 G N 1.084 109.905 108.800 0.036 0.000 2.596 190 G HA2 -0.413 3.548 3.960 0.000 0.000 0.295 190 G HA3 -0.413 3.548 3.960 0.000 0.000 0.295 190 G C 0.278 175.202 174.900 0.040 0.000 1.240 190 G CA 0.690 45.810 45.100 0.033 0.000 0.985 190 G HN 0.323 nan 8.290 nan 0.000 0.555 191 D N 0.963 121.382 120.400 0.032 0.000 2.348 191 D HA 0.095 4.735 4.640 0.000 0.000 0.216 191 D C 2.677 178.995 176.300 0.029 0.000 0.970 191 D CA 1.681 55.698 54.000 0.028 0.000 0.889 191 D CB -0.218 40.594 40.800 0.019 0.000 0.912 191 D HN 0.625 nan 8.370 nan 0.000 0.524 192 S N -0.774 114.951 115.700 0.042 0.000 2.469 192 S HA 0.163 4.633 4.470 0.000 0.000 0.238 192 S C 0.865 175.503 174.600 0.063 0.000 0.998 192 S CA 0.405 58.635 58.200 0.049 0.000 0.957 192 S CB 0.073 63.314 63.200 0.067 0.000 0.764 192 S HN 0.210 nan 8.310 nan 0.000 0.514 193 A N 0.374 123.245 122.820 0.085 0.000 2.609 193 A HA 0.731 5.051 4.320 0.000 0.000 0.291 193 A C -0.641 177.001 177.584 0.095 0.000 1.096 193 A CA -0.417 51.691 52.037 0.118 0.000 0.684 193 A CB 1.223 20.414 19.000 0.319 0.000 1.282 193 A HN 0.290 nan 8.150 nan 0.000 0.412 194 S N 0.400 116.144 115.700 0.073 0.000 2.422 194 S HA 0.577 5.047 4.470 0.000 0.000 0.308 194 S C -0.777 173.892 174.600 0.114 0.000 1.097 194 S CA -0.389 57.860 58.200 0.082 0.000 1.099 194 S CB 0.156 63.398 63.200 0.071 0.000 0.976 194 S HN 0.956 nan 8.310 nan 0.000 0.471 195 V N 6.648 126.626 119.914 0.107 0.000 2.435 195 V HA 0.639 4.759 4.120 0.000 0.000 0.290 195 V C 0.034 176.152 176.094 0.039 0.000 1.030 195 V CA -0.677 61.681 62.300 0.097 0.000 0.881 195 V CB 1.455 33.324 31.823 0.076 0.000 0.983 195 V HN 0.899 nan 8.190 nan 0.000 0.445 196 R N 2.367 122.879 120.500 0.020 0.000 2.836 196 R HA 0.865 5.205 4.340 0.000 0.000 0.269 196 R C -1.129 175.142 176.300 -0.048 0.000 1.010 196 R CA -0.771 55.303 56.100 -0.045 0.000 0.930 196 R CB 2.455 32.702 30.300 -0.087 0.000 1.218 196 R HN 0.640 nan 8.270 nan 0.000 0.473 197 V N -2.098 117.769 119.914 -0.078 0.000 3.001 197 V HA 0.697 4.817 4.120 0.000 0.000 0.314 197 V C -1.228 174.799 176.094 -0.112 0.000 1.099 197 V CA -0.719 61.535 62.300 -0.077 0.000 0.989 197 V CB 2.187 33.978 31.823 -0.053 0.000 1.040 197 V HN 0.709 nan 8.190 nan 0.000 0.434 198 D N 1.355 121.689 120.400 -0.111 0.000 2.620 198 D HA 0.524 5.164 4.640 0.000 0.000 0.252 198 D C 0.212 176.413 176.300 -0.164 0.000 1.207 198 D CA -0.297 53.635 54.000 -0.114 0.000 0.884 198 D CB 2.162 42.932 40.800 -0.049 0.000 1.262 198 D HN 0.369 nan 8.370 nan 0.000 0.552 199 V N 2.853 122.618 119.914 -0.248 0.000 3.506 199 V HA 0.058 4.178 4.120 0.000 0.000 0.263 199 V C 0.548 176.569 176.094 -0.122 0.000 1.203 199 V CA 0.019 62.090 62.300 -0.381 0.000 1.133 199 V CB -1.416 29.928 31.823 -0.799 0.000 0.802 199 V HN 0.747 nan 8.190 nan 0.000 0.459 200 N N 1.473 120.138 118.700 -0.058 0.000 2.707 200 N HA -0.301 4.439 4.740 0.000 0.000 0.253 200 N C 0.420 175.861 175.510 -0.115 0.000 0.998 200 N CA 0.774 53.816 53.050 -0.013 0.000 0.751 200 N CB -1.022 37.534 38.487 0.115 0.000 0.920 200 N HN 0.751 nan 8.380 nan 0.000 0.539 201 Q N -4.645 115.078 119.800 -0.128 0.000 2.406 201 Q HA -0.348 3.992 4.340 0.000 0.000 0.236 201 Q C 0.149 176.051 176.000 -0.163 0.000 0.799 201 Q CA 1.349 57.067 55.803 -0.142 0.000 1.286 201 Q CB -1.682 26.953 28.738 -0.171 0.000 1.615 201 Q HN 0.691 nan 8.270 nan 0.000 0.621 202 Y N -0.693 119.491 120.300 -0.194 0.000 2.242 202 Y HA -0.123 4.427 4.550 0.000 0.000 0.291 202 Y C 1.293 177.201 175.900 0.014 0.000 1.137 202 Y CA 1.343 59.354 58.100 -0.147 0.000 1.181 202 Y CB 0.282 38.599 38.460 -0.239 0.000 0.989 202 Y HN 0.219 nan 8.280 nan 0.000 0.527 203 W N 1.691 123.075 121.300 0.140 0.000 2.283 203 W HA 0.259 4.919 4.660 0.000 0.000 0.341 203 W C -0.059 176.481 176.519 0.036 0.000 1.206 203 W CA -1.376 56.014 57.345 0.076 0.000 1.294 203 W CB -0.011 29.479 29.460 0.051 0.000 1.154 203 W HN 0.056 nan 8.180 nan 0.000 0.613 204 D N -1.230 119.331 120.400 0.269 0.000 2.326 204 D HA 0.099 4.739 4.640 0.000 0.000 0.251 204 D C 0.770 177.143 176.300 0.121 0.000 1.023 204 D CA -0.612 53.473 54.000 0.142 0.000 0.966 204 D CB 0.777 41.627 40.800 0.084 0.000 1.156 204 D HN 0.535 nan 8.370 nan 0.000 0.494 205 E N 0.029 120.276 120.200 0.077 0.000 2.097 205 E HA -0.296 4.054 4.350 0.000 0.000 0.196 205 E C 1.644 178.256 176.600 0.020 0.000 1.000 205 E CA 2.051 58.483 56.400 0.054 0.000 0.804 205 E CB -0.075 29.646 29.700 0.035 0.000 0.740 205 E HN 0.526 nan 8.360 nan 0.000 0.454 206 S N -0.222 115.481 115.700 0.006 0.000 2.419 206 S HA -0.247 4.223 4.470 0.000 0.000 0.235 206 S C 1.857 176.418 174.600 -0.066 0.000 1.019 206 S CA 1.457 59.643 58.200 -0.023 0.000 0.982 206 S CB -0.241 62.949 63.200 -0.017 0.000 0.789 206 S HN 0.367 nan 8.310 nan 0.000 0.490 207 Q N 0.776 120.527 119.800 -0.081 0.000 2.165 207 Q HA 0.323 4.663 4.340 0.000 0.000 0.197 207 Q C 2.600 178.387 176.000 -0.355 0.000 0.952 207 Q CA 0.917 56.580 55.803 -0.233 0.000 0.848 207 Q CB -0.401 28.172 28.738 -0.275 0.000 0.931 207 Q HN 0.711 nan 8.270 nan 0.000 0.470 208 A N 1.268 123.994 122.820 -0.157 0.000 2.019 208 A HA -0.157 4.163 4.320 0.000 0.000 0.219 208 A C 1.965 179.496 177.584 -0.088 0.000 1.164 208 A CA 0.849 52.842 52.037 -0.073 0.000 0.644 208 A CB -0.491 18.632 19.000 0.206 0.000 0.805 208 A HN 0.231 nan 8.150 nan 0.000 0.449 209 I N -0.359 120.167 120.570 -0.073 0.000 2.087 209 I HA -0.257 3.913 4.170 0.000 0.000 0.240 209 I C 2.605 178.673 176.117 -0.082 0.000 1.054 209 I CA 1.759 63.025 61.300 -0.057 0.000 1.311 209 I CB -1.182 36.788 38.000 -0.049 0.000 1.024 209 I HN 0.353 nan 8.210 nan 0.000 0.402 210 R N 0.644 121.070 120.500 -0.124 0.000 2.093 210 R HA 0.002 4.342 4.340 0.000 0.000 0.224 210 R C 2.265 178.471 176.300 -0.158 0.000 1.101 210 R CA 1.313 57.338 56.100 -0.125 0.000 0.979 210 R CB -0.263 29.958 30.300 -0.131 0.000 0.877 210 R HN 0.378 nan 8.270 nan 0.000 0.441 211 A N 0.434 123.087 122.820 -0.277 0.000 1.865 211 A HA -0.207 4.113 4.320 0.000 0.000 0.217 211 A C 2.620 180.138 177.584 -0.110 0.000 1.191 211 A CA 1.775 53.609 52.037 -0.338 0.000 0.623 211 A CB -1.093 17.343 19.000 -0.941 0.000 0.826 211 A HN 0.493 nan 8.150 nan 0.000 0.444 212 C N -1.333 117.940 119.300 -0.044 0.000 2.413 212 C HA -0.103 4.357 4.460 0.000 0.000 0.276 212 C C 2.863 177.855 174.990 0.002 0.000 1.248 212 C CA 1.444 60.483 59.018 0.035 0.000 1.742 212 C CB -1.117 26.652 27.740 0.047 0.000 2.017 212 C HN 0.775 nan 8.230 nan 0.000 0.481 213 Q N 1.047 120.833 119.800 -0.024 0.000 2.020 213 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 213 Q C 2.107 178.096 176.000 -0.018 0.000 0.982 213 Q CA 2.222 58.012 55.803 -0.021 0.000 0.838 213 Q CB -0.569 28.150 28.738 -0.031 0.000 0.899 213 Q HN 0.467 nan 8.270 nan 0.000 0.423 214 V N 0.285 120.181 119.914 -0.030 0.000 2.255 214 V HA -0.256 3.864 4.120 0.000 0.000 0.247 214 V C 2.268 178.361 176.094 -0.002 0.000 1.051 214 V CA 1.523 63.810 62.300 -0.021 0.000 1.018 214 V CB -0.701 31.101 31.823 -0.035 0.000 0.641 214 V HN 0.341 nan 8.190 nan 0.000 0.445 215 L N 0.958 122.188 121.223 0.011 0.000 1.971 215 L HA -0.157 4.184 4.340 0.000 0.000 0.215 215 L C 2.641 179.519 176.870 0.014 0.000 1.072 215 L CA 2.599 57.456 54.840 0.028 0.000 0.758 215 L CB -1.998 40.098 42.059 0.061 0.000 0.889 215 L HN 0.391 nan 8.230 nan 0.000 0.433 216 G N -1.068 107.737 108.800 0.009 0.000 2.476 216 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 216 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 216 G C 1.254 176.158 174.900 0.007 0.000 1.164 216 G CA 0.912 46.015 45.100 0.004 0.000 0.768 216 G HN 0.380 nan 8.290 nan 0.000 0.560 217 D N 0.604 121.006 120.400 0.004 0.000 2.265 217 D HA -0.054 4.586 4.640 0.000 0.000 0.208 217 D C 1.427 177.731 176.300 0.007 0.000 0.977 217 D CA 0.598 54.601 54.000 0.004 0.000 0.871 217 D CB -0.082 40.717 40.800 -0.001 0.000 0.925 217 D HN 0.262 nan 8.370 nan 0.000 0.485 218 N N -0.274 118.431 118.700 0.008 0.000 2.376 218 N HA 0.170 4.911 4.740 0.000 0.000 0.249 218 N C 0.772 176.290 175.510 0.015 0.000 1.140 218 N CA 0.297 53.353 53.050 0.011 0.000 0.870 218 N CB 1.177 39.669 38.487 0.009 0.000 1.124 218 N HN 0.097 nan 8.380 nan 0.000 0.505 219 G N 1.035 109.846 108.800 0.018 0.000 2.160 219 G HA2 -0.279 3.681 3.960 0.000 0.000 0.251 219 G HA3 -0.279 3.681 3.960 0.000 0.000 0.251 219 G C 0.002 174.918 174.900 0.027 0.000 1.008 219 G CA -0.150 44.966 45.100 0.026 0.000 0.724 219 G HN 0.250 nan 8.290 nan 0.000 0.514 220 I N 1.200 121.779 120.570 0.015 0.000 2.441 220 I HA 0.297 4.467 4.170 0.000 0.000 0.287 220 I C 1.206 177.318 176.117 -0.009 0.000 1.049 220 I CA -0.887 60.415 61.300 0.004 0.000 1.381 220 I CB 1.234 39.231 38.000 -0.004 0.000 1.409 220 I HN 0.027 nan 8.210 nan 0.000 0.523 221 D N 5.026 125.421 120.400 -0.010 0.000 2.149 221 D HA 0.036 4.676 4.640 0.000 0.000 0.201 221 D C 0.179 176.322 176.300 -0.262 0.000 0.972 221 D CA 1.351 55.337 54.000 -0.024 0.000 0.835 221 D CB 0.031 40.917 40.800 0.143 0.000 0.966 221 D HN 0.389 nan 8.370 nan 0.000 0.476 222 L N -2.746 118.292 121.223 -0.308 0.000 2.540 222 L HA 0.518 4.858 4.340 0.000 0.000 0.256 222 L C -1.438 175.276 176.870 -0.260 0.000 1.001 222 L CA -0.952 53.636 54.840 -0.421 0.000 0.843 222 L CB 1.873 43.455 42.059 -0.796 0.000 1.436 222 L HN -0.270 nan 8.230 nan 0.000 0.410 223 I N 1.334 121.772 120.570 -0.220 0.000 2.420 223 I HA 0.398 4.568 4.170 0.000 0.000 0.282 223 I C -0.405 175.618 176.117 -0.156 0.000 1.019 223 I CA -0.307 60.913 61.300 -0.133 0.000 1.130 223 I CB 1.664 39.643 38.000 -0.036 0.000 1.262 223 I HN 0.794 nan 8.210 nan 0.000 0.454 224 E N 6.102 126.196 120.200 -0.175 0.000 2.223 224 E HA 0.075 4.425 4.350 0.000 0.000 0.282 224 E C -0.015 176.512 176.600 -0.121 0.000 1.046 224 E CA -0.492 55.812 56.400 -0.160 0.000 0.857 224 E CB 0.668 30.265 29.700 -0.171 0.000 1.055 224 E HN 0.479 nan 8.360 nan 0.000 0.409 225 Q N 4.081 123.827 119.800 -0.090 0.000 2.429 225 Q HA -0.171 4.169 4.340 0.000 0.000 0.365 225 Q C -1.957 173.989 176.000 -0.090 0.000 1.384 225 Q CA 0.655 56.414 55.803 -0.072 0.000 1.089 225 Q CB -0.158 28.540 28.738 -0.066 0.000 1.264 225 Q HN 0.517 nan 8.270 nan 0.000 0.342 226 P HA -0.097 nan 4.420 nan 0.000 0.218 226 P C 0.681 178.004 177.300 0.039 0.000 1.149 226 P CA 1.676 64.761 63.100 -0.025 0.000 0.817 226 P CB -0.082 31.711 31.700 0.154 0.000 0.785 227 I N -4.866 115.731 120.570 0.044 0.000 3.294 227 I HA 0.566 4.736 4.170 0.000 0.000 0.311 227 I C -0.027 176.087 176.117 -0.004 0.000 1.111 227 I CA -1.490 59.842 61.300 0.053 0.000 0.976 227 I CB 1.856 39.904 38.000 0.080 0.000 1.260 227 I HN -0.331 nan 8.210 nan 0.000 0.474 228 S N 0.761 116.456 115.700 -0.009 0.000 2.562 228 S HA 0.157 4.627 4.470 0.000 0.000 0.281 228 S C 1.361 175.948 174.600 -0.023 0.000 1.333 228 S CA -0.326 57.854 58.200 -0.034 0.000 1.052 228 S CB 0.618 63.798 63.200 -0.033 0.000 0.884 228 S HN 0.825 nan 8.310 nan 0.000 0.506 229 R N 4.026 124.506 120.500 -0.033 0.000 2.200 229 R HA -0.111 4.229 4.340 0.000 0.000 0.234 229 R C 1.916 178.210 176.300 -0.009 0.000 1.127 229 R CA 2.013 58.099 56.100 -0.023 0.000 0.989 229 R CB -1.022 29.262 30.300 -0.026 0.000 0.869 229 R HN 0.855 nan 8.270 nan 0.000 0.459 230 I N -1.124 119.441 120.570 -0.008 0.000 2.916 230 I HA -0.054 4.116 4.170 0.000 0.000 0.267 230 I C 0.529 176.647 176.117 0.003 0.000 1.263 230 I CA 1.021 62.321 61.300 -0.000 0.000 1.471 230 I CB -0.357 37.642 38.000 -0.002 0.000 1.089 230 I HN 0.156 nan 8.210 nan 0.000 0.468 231 N N 1.542 120.244 118.700 0.003 0.000 2.955 231 N HA 0.131 4.871 4.740 0.000 0.000 0.242 231 N C 1.044 176.559 175.510 0.008 0.000 1.123 231 N CA -0.407 52.648 53.050 0.009 0.000 0.949 231 N CB 0.403 38.898 38.487 0.015 0.000 1.214 231 N HN 0.123 nan 8.380 nan 0.000 0.504 232 R N 2.411 122.915 120.500 0.007 0.000 2.066 232 R HA 0.014 4.354 4.340 0.000 0.000 0.232 232 R C 2.002 178.307 176.300 0.008 0.000 1.131 232 R CA 2.016 58.120 56.100 0.006 0.000 0.955 232 R CB -0.897 29.406 30.300 0.006 0.000 0.851 232 R HN 0.567 nan 8.270 nan 0.000 0.432 233 G N -0.942 107.863 108.800 0.009 0.000 2.442 233 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 233 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 233 G C 1.533 176.440 174.900 0.011 0.000 1.141 233 G CA 0.825 45.931 45.100 0.009 0.000 0.763 233 G HN 0.534 nan 8.290 nan 0.000 0.554 234 G N 0.073 108.881 108.800 0.014 0.000 2.402 234 G HA2 -0.144 3.816 3.960 0.000 0.000 0.216 234 G HA3 -0.144 3.816 3.960 0.000 0.000 0.216 234 G C 1.792 176.704 174.900 0.021 0.000 1.162 234 G CA 0.998 46.109 45.100 0.019 0.000 0.777 234 G HN 0.516 nan 8.290 nan 0.000 0.539 235 Q N -0.262 119.549 119.800 0.018 0.000 2.119 235 Q HA -0.021 4.319 4.340 0.000 0.000 0.201 235 Q C 2.806 178.816 176.000 0.017 0.000 0.972 235 Q CA 1.085 56.899 55.803 0.019 0.000 0.847 235 Q CB -0.155 28.591 28.738 0.014 0.000 0.903 235 Q HN 0.374 nan 8.270 nan 0.000 0.433 236 V N 0.886 120.808 119.914 0.013 0.000 2.343 236 V HA -0.262 3.858 4.120 0.000 0.000 0.247 236 V C 2.173 178.272 176.094 0.008 0.000 1.051 236 V CA 1.773 64.079 62.300 0.010 0.000 1.036 236 V CB -0.428 31.399 31.823 0.006 0.000 0.654 236 V HN 0.295 nan 8.190 nan 0.000 0.451 237 R N -0.797 119.709 120.500 0.009 0.000 2.066 237 R HA -0.088 4.252 4.340 0.000 0.000 0.232 237 R C 2.190 178.495 176.300 0.009 0.000 1.131 237 R CA 1.088 57.193 56.100 0.008 0.000 0.955 237 R CB -0.439 29.866 30.300 0.008 0.000 0.851 237 R HN 0.289 nan 8.270 nan 0.000 0.432 238 L N 1.609 122.841 121.223 0.015 0.000 2.131 238 L HA -0.152 4.188 4.340 0.000 0.000 0.210 238 L C 1.945 178.821 176.870 0.010 0.000 1.092 238 L CA 1.534 56.384 54.840 0.017 0.000 0.759 238 L CB -1.228 40.849 42.059 0.030 0.000 0.903 238 L HN 0.294 nan 8.230 nan 0.000 0.435 239 N N -0.768 117.937 118.700 0.008 0.000 2.309 239 N HA -0.197 4.543 4.740 0.000 0.000 0.182 239 N C 1.568 177.079 175.510 0.001 0.000 1.018 239 N CA 0.845 53.897 53.050 0.003 0.000 0.876 239 N CB 0.251 38.742 38.487 0.008 0.000 0.972 239 N HN 0.543 nan 8.380 nan 0.000 0.434 240 Q N -0.391 119.410 119.800 0.002 0.000 2.339 240 Q HA -0.001 4.339 4.340 0.000 0.000 0.205 240 Q C 1.925 177.925 176.000 0.001 0.000 0.925 240 Q CA 0.523 56.326 55.803 0.001 0.000 0.898 240 Q CB 0.328 29.067 28.738 0.001 0.000 1.013 240 Q HN 0.440 nan 8.270 nan 0.000 0.504 241 R N -0.525 119.976 120.500 0.001 0.000 2.195 241 R HA 0.181 4.521 4.340 0.000 0.000 0.197 241 R C 0.389 176.689 176.300 -0.000 0.000 0.990 241 R CA 0.267 56.367 56.100 -0.000 0.000 1.048 241 R CB -0.253 30.047 30.300 -0.001 0.000 0.997 241 R HN -0.184 nan 8.270 nan 0.000 0.502 242 T N 4.808 119.362 114.554 0.001 0.000 2.831 242 T HA 0.053 4.403 4.350 0.000 0.000 0.291 242 T C -1.678 173.020 174.700 -0.004 0.000 0.981 242 T CA -0.938 61.162 62.100 0.000 0.000 1.174 242 T CB 1.396 70.266 68.868 0.003 0.000 0.929 242 T HN 0.213 nan 8.240 nan 0.000 0.532 243 P HA 0.013 nan 4.420 nan 0.000 0.222 243 P C 0.162 177.460 177.300 -0.003 0.000 1.147 243 P CA 0.540 63.640 63.100 -0.001 0.000 0.790 243 P CB 0.280 31.980 31.700 0.001 0.000 0.780 244 A N 1.188 123.998 122.820 -0.015 0.000 2.317 244 A HA 0.601 4.921 4.320 0.000 0.000 0.327 244 A C -2.502 175.038 177.584 -0.072 0.000 1.178 244 A CA -2.203 49.809 52.037 -0.041 0.000 0.817 244 A CB 0.488 19.458 19.000 -0.051 0.000 1.189 244 A HN -0.068 nan 8.150 nan 0.000 0.489 245 P HA 0.087 nan 4.420 nan 0.000 0.266 245 P C -0.599 176.592 177.300 -0.183 0.000 1.195 245 P CA 0.226 63.242 63.100 -0.141 0.000 0.768 245 P CB 0.506 32.102 31.700 -0.174 0.000 0.838 246 I N 4.052 124.552 120.570 -0.116 0.000 2.365 246 I HA 0.335 4.506 4.170 0.000 0.000 0.291 246 I C 0.783 176.837 176.117 -0.104 0.000 1.004 246 I CA -0.502 60.742 61.300 -0.094 0.000 1.311 246 I CB 0.682 38.662 38.000 -0.033 0.000 1.401 246 I HN 0.420 nan 8.210 nan 0.000 0.491 247 M N 5.636 125.160 119.600 -0.128 0.000 2.294 247 M HA 0.636 5.116 4.480 0.000 0.000 0.335 247 M C -0.628 175.651 176.300 -0.035 0.000 1.079 247 M CA -0.561 54.678 55.300 -0.101 0.000 0.982 247 M CB 1.716 34.181 32.600 -0.225 0.000 1.651 247 M HN 0.673 nan 8.290 nan 0.000 0.437 248 A N 3.271 126.116 122.820 0.041 0.000 2.301 248 A HA 0.421 4.741 4.320 0.000 0.000 0.298 248 A C -0.417 177.139 177.584 -0.048 0.000 1.185 248 A CA -0.400 51.626 52.037 -0.020 0.000 0.830 248 A CB 0.622 19.580 19.000 -0.070 0.000 1.112 248 A HN 0.960 nan 8.150 nan 0.000 0.508 249 D N 0.981 121.347 120.400 -0.057 0.000 3.163 249 D HA 0.018 4.658 4.640 0.000 0.000 0.228 249 D C 1.241 177.509 176.300 -0.053 0.000 1.521 249 D CA 0.481 54.459 54.000 -0.036 0.000 1.334 249 D CB -0.130 40.668 40.800 -0.003 0.000 1.126 249 D HN 0.413 nan 8.370 nan 0.000 0.304 250 E N 0.165 120.337 120.200 -0.047 0.000 2.338 250 E HA 0.051 4.401 4.350 0.000 0.000 0.197 250 E C 1.858 178.418 176.600 -0.066 0.000 1.007 250 E CA 0.615 56.983 56.400 -0.054 0.000 0.849 250 E CB -0.006 29.656 29.700 -0.063 0.000 0.774 250 E HN 0.080 nan 8.360 nan 0.000 0.506 251 S N 0.060 115.713 115.700 -0.078 0.000 2.474 251 S HA 0.020 4.490 4.470 0.000 0.000 0.235 251 S C 0.716 175.250 174.600 -0.110 0.000 0.997 251 S CA 0.446 58.597 58.200 -0.082 0.000 0.949 251 S CB -0.025 63.123 63.200 -0.086 0.000 0.766 251 S HN 0.194 nan 8.310 nan 0.000 0.517 252 I N 1.776 122.264 120.570 -0.137 0.000 2.306 252 I HA 0.224 4.394 4.170 0.000 0.000 0.288 252 I C 0.567 176.642 176.117 -0.070 0.000 1.036 252 I CA 0.045 61.256 61.300 -0.149 0.000 1.221 252 I CB 1.039 38.901 38.000 -0.231 0.000 1.385 252 I HN 0.106 nan 8.210 nan 0.000 0.472 253 E N 3.764 123.949 120.200 -0.026 0.000 2.601 253 E HA 0.132 4.482 4.350 0.000 0.000 0.219 253 E C -0.243 176.386 176.600 0.049 0.000 0.964 253 E CA -0.080 56.336 56.400 0.027 0.000 1.050 253 E CB 0.889 30.637 29.700 0.080 0.000 1.068 253 E HN 0.743 nan 8.360 nan 0.000 0.496 254 S N -2.016 113.697 115.700 0.022 0.000 2.615 254 S HA 0.171 4.641 4.470 0.000 0.000 0.268 254 S C 0.657 175.272 174.600 0.024 0.000 1.146 254 S CA -0.761 57.459 58.200 0.033 0.000 0.818 254 S CB 1.206 64.437 63.200 0.053 0.000 1.111 254 S HN -0.154 nan 8.310 nan 0.000 0.465 255 V N 2.032 121.970 119.914 0.040 0.000 2.343 255 V HA -0.147 3.973 4.120 0.000 0.000 0.247 255 V C 2.751 178.904 176.094 0.097 0.000 1.051 255 V CA 2.297 64.635 62.300 0.063 0.000 1.036 255 V CB -1.139 30.722 31.823 0.063 0.000 0.654 255 V HN 0.948 nan 8.190 nan 0.000 0.451 256 E N 0.027 120.281 120.200 0.090 0.000 2.153 256 E HA -0.269 4.081 4.350 0.000 0.000 0.194 256 E C 1.701 178.398 176.600 0.162 0.000 0.988 256 E CA 1.493 57.973 56.400 0.134 0.000 0.811 256 E CB -0.607 29.144 29.700 0.086 0.000 0.746 256 E HN 0.526 nan 8.360 nan 0.000 0.466 257 D N 1.501 121.949 120.400 0.080 0.000 2.117 257 D HA -0.071 4.569 4.640 0.000 0.000 0.197 257 D C 1.964 178.258 176.300 -0.010 0.000 0.987 257 D CA 1.875 55.893 54.000 0.030 0.000 0.829 257 D CB -0.300 40.489 40.800 -0.019 0.000 0.961 257 D HN 0.286 nan 8.370 nan 0.000 0.460 258 A N 0.216 123.022 122.820 -0.023 0.000 1.902 258 A HA -0.183 4.137 4.320 0.000 0.000 0.217 258 A C 2.136 179.831 177.584 0.185 0.000 1.181 258 A CA 1.152 53.149 52.037 -0.067 0.000 0.623 258 A CB -1.007 18.014 19.000 0.035 0.000 0.818 258 A HN 0.305 nan 8.150 nan 0.000 0.443 259 F N 0.747 120.761 119.950 0.107 0.000 2.102 259 F HA -0.133 4.394 4.527 0.000 0.000 0.298 259 F C 2.658 178.522 175.800 0.105 0.000 1.105 259 F CA 1.836 59.906 58.000 0.118 0.000 1.239 259 F CB -0.523 38.521 39.000 0.074 0.000 0.991 259 F HN 0.223 nan 8.300 nan 0.000 0.474 260 S N 0.480 116.189 115.700 0.015 0.000 2.359 260 S HA -0.194 4.276 4.470 0.000 0.000 0.224 260 S C 2.121 176.661 174.600 -0.101 0.000 1.035 260 S CA 1.795 59.963 58.200 -0.053 0.000 1.018 260 S CB -0.627 62.617 63.200 0.075 0.000 0.876 260 S HN 0.454 nan 8.310 nan 0.000 0.448 261 L N 1.018 122.226 121.223 -0.024 0.000 2.083 261 L HA -0.059 4.282 4.340 0.000 0.000 0.209 261 L C 2.884 179.813 176.870 0.098 0.000 1.083 261 L CA 1.245 56.108 54.840 0.039 0.000 0.752 261 L CB -0.619 41.450 42.059 0.017 0.000 0.899 261 L HN 0.401 nan 8.230 nan 0.000 0.433 262 A N -0.048 122.847 122.820 0.125 0.000 1.873 262 A HA -0.129 4.191 4.320 0.000 0.000 0.215 262 A C 2.529 180.017 177.584 -0.161 0.000 1.186 262 A CA 1.600 53.644 52.037 0.011 0.000 0.616 262 A CB -0.764 18.230 19.000 -0.011 0.000 0.823 262 A HN 0.373 nan 8.150 nan 0.000 0.442 263 A N -0.369 122.236 122.820 -0.359 0.000 1.972 263 A HA -0.153 4.167 4.320 0.000 0.000 0.219 263 A C 1.654 179.147 177.584 -0.152 0.000 1.169 263 A CA 1.947 53.780 52.037 -0.339 0.000 0.635 263 A CB -0.462 18.206 19.000 -0.553 0.000 0.810 263 A HN 0.426 nan 8.150 nan 0.000 0.446 264 D N -1.363 118.973 120.400 -0.106 0.000 2.323 264 D HA 0.241 4.881 4.640 0.000 0.000 0.209 264 D C 1.288 177.572 176.300 -0.026 0.000 0.973 264 D CA 1.165 55.136 54.000 -0.047 0.000 0.874 264 D CB -0.057 40.727 40.800 -0.026 0.000 0.930 264 D HN 0.569 nan 8.370 nan 0.000 0.521 265 G N 0.425 109.211 108.800 -0.024 0.000 2.256 265 G HA2 -0.225 3.735 3.960 0.000 0.000 0.272 265 G HA3 -0.225 3.735 3.960 0.000 0.000 0.272 265 G C 0.950 175.857 174.900 0.012 0.000 1.076 265 G CA 0.453 45.547 45.100 -0.011 0.000 0.882 265 G HN 0.440 nan 8.290 nan 0.000 0.497 266 A N -1.360 121.483 122.820 0.038 0.000 2.178 266 A HA 0.805 5.125 4.320 0.000 0.000 0.211 266 A C 1.363 178.988 177.584 0.068 0.000 1.157 266 A CA 1.691 53.756 52.037 0.047 0.000 0.780 266 A CB 0.214 19.239 19.000 0.042 0.000 0.828 266 A HN 2.367 nan 8.150 nan 0.000 0.476 267 A N -1.274 121.608 122.820 0.105 0.000 2.605 267 A HA 0.553 4.873 4.320 0.000 0.000 0.294 267 A C 0.501 178.116 177.584 0.051 0.000 1.062 267 A CA 0.334 52.434 52.037 0.105 0.000 0.682 267 A CB 0.147 19.272 19.000 0.208 0.000 1.278 267 A HN 0.710 nan 8.150 nan 0.000 0.410 268 S N -0.059 115.645 115.700 0.006 0.000 2.517 268 S HA 0.447 4.917 4.470 0.000 0.000 0.214 268 S C 0.311 174.888 174.600 -0.039 0.000 0.991 268 S CA 0.367 58.548 58.200 -0.032 0.000 0.906 268 S CB -0.463 62.729 63.200 -0.013 0.000 0.789 268 S HN 0.591 nan 8.310 nan 0.000 0.513 269 I N 1.127 121.697 120.570 0.000 0.000 2.686 269 I HA 0.509 4.679 4.170 0.000 0.000 0.295 269 I C -1.457 174.816 176.117 0.260 0.000 1.114 269 I CA -0.926 60.400 61.300 0.044 0.000 1.038 269 I CB 2.056 40.007 38.000 -0.082 0.000 1.238 269 I HN -0.031 nan 8.210 nan 0.000 0.420 270 F N 3.137 123.101 119.950 0.024 0.000 2.482 270 F HA 0.664 5.191 4.527 0.000 0.000 0.331 270 F C 0.506 176.345 175.800 0.064 0.000 1.115 270 F CA -1.503 56.512 58.000 0.027 0.000 0.955 270 F CB 1.953 40.972 39.000 0.032 0.000 1.136 270 F HN 0.439 nan 8.300 nan 0.000 0.452 271 A N 3.973 126.923 122.820 0.216 0.000 2.363 271 A HA 0.631 4.951 4.320 0.000 0.000 0.270 271 A C -1.004 176.650 177.584 0.118 0.000 1.121 271 A CA -0.359 51.815 52.037 0.228 0.000 0.800 271 A CB 0.292 19.416 19.000 0.205 0.000 1.052 271 A HN 0.528 nan 8.150 nan 0.000 0.493 272 L N 2.789 124.039 121.223 0.045 0.000 2.280 272 L HA 0.430 4.770 4.340 0.000 0.000 0.287 272 L C -0.011 176.922 176.870 0.104 0.000 1.023 272 L CA 0.301 55.170 54.840 0.049 0.000 0.819 272 L CB 1.108 43.154 42.059 -0.022 0.000 1.212 272 L HN 0.680 nan 8.230 nan 0.000 0.420 273 K N 4.701 125.152 120.400 0.085 0.000 2.545 273 K HA 0.377 4.697 4.320 0.000 0.000 0.252 273 K C 1.254 177.843 176.600 -0.019 0.000 0.948 273 K CA -0.514 55.802 56.287 0.047 0.000 0.827 273 K CB 2.339 34.816 32.500 -0.039 0.000 1.128 273 K HN 0.558 nan 8.250 nan 0.000 0.429 274 I N -0.182 120.372 120.570 -0.026 0.000 2.194 274 I HA -0.267 3.903 4.170 0.000 0.000 0.246 274 I C 1.938 177.938 176.117 -0.196 0.000 1.093 274 I CA 1.707 62.952 61.300 -0.092 0.000 1.355 274 I CB -0.313 37.615 38.000 -0.119 0.000 1.046 274 I HN 0.566 nan 8.210 nan 0.000 0.413 275 A N 1.236 123.855 122.820 -0.334 0.000 1.972 275 A HA -0.139 4.181 4.320 0.000 0.000 0.219 275 A C 2.288 179.365 177.584 -0.846 0.000 1.169 275 A CA 1.517 53.122 52.037 -0.719 0.000 0.635 275 A CB -0.434 17.923 19.000 -1.072 0.000 0.810 275 A HN 0.376 nan 8.150 nan 0.000 0.446 276 K N -0.567 119.538 120.400 -0.492 0.000 2.365 276 K HA 0.046 4.366 4.320 0.000 0.000 0.197 276 K C 0.875 177.414 176.600 -0.103 0.000 1.042 276 K CA 1.078 57.218 56.287 -0.244 0.000 0.987 276 K CB -0.226 32.197 32.500 -0.129 0.000 0.779 276 K HN 0.616 nan 8.250 nan 0.000 0.484 277 N N -1.078 117.563 118.700 -0.099 0.000 2.454 277 N HA 0.034 4.774 4.740 0.000 0.000 0.177 277 N C 0.694 176.190 175.510 -0.023 0.000 1.049 277 N CA 0.811 53.841 53.050 -0.033 0.000 0.887 277 N CB 1.128 39.611 38.487 -0.008 0.000 1.095 277 N HN 0.213 nan 8.380 nan 0.000 0.446 278 G N -0.880 107.887 108.800 -0.055 0.000 2.151 278 G HA2 0.265 4.225 3.960 0.000 0.000 0.140 278 G HA3 0.265 4.225 3.960 0.000 0.000 0.140 278 G C 0.211 175.092 174.900 -0.032 0.000 1.020 278 G CA -0.275 44.808 45.100 -0.029 0.000 0.688 278 G HN 0.695 nan 8.290 nan 0.000 0.500 279 G N -1.417 107.351 108.800 -0.053 0.000 2.340 279 G HA2 0.438 4.398 3.960 0.000 0.000 0.527 279 G HA3 0.438 4.398 3.960 0.000 0.000 0.527 279 G C -1.718 173.152 174.900 -0.050 0.000 1.381 279 G CA 0.174 45.243 45.100 -0.051 0.000 1.001 279 G HN 0.202 nan 8.290 nan 0.000 0.626 280 P HA -0.053 nan 4.420 nan 0.000 0.218 280 P C 1.924 179.209 177.300 -0.026 0.000 1.148 280 P CA 1.262 64.318 63.100 -0.073 0.000 0.822 280 P CB 0.074 31.719 31.700 -0.092 0.000 0.784 281 R N -0.694 119.797 120.500 -0.016 0.000 2.075 281 R HA 0.083 4.423 4.340 0.000 0.000 0.226 281 R C 2.325 178.635 176.300 0.018 0.000 1.114 281 R CA 1.273 57.375 56.100 0.003 0.000 0.972 281 R CB -1.015 29.285 30.300 -0.000 0.000 0.869 281 R HN 0.105 nan 8.270 nan 0.000 0.437 282 A N 0.682 123.509 122.820 0.012 0.000 1.933 282 A HA -0.116 4.204 4.320 0.000 0.000 0.218 282 A C 2.258 179.866 177.584 0.040 0.000 1.175 282 A CA 1.240 53.290 52.037 0.022 0.000 0.628 282 A CB -0.573 18.433 19.000 0.011 0.000 0.814 282 A HN 0.182 nan 8.150 nan 0.000 0.444 283 V N -0.093 119.847 119.914 0.043 0.000 2.626 283 V HA -0.151 3.969 4.120 0.000 0.000 0.252 283 V C 2.333 178.497 176.094 0.118 0.000 1.067 283 V CA 1.694 64.047 62.300 0.087 0.000 1.081 283 V CB -0.367 31.525 31.823 0.114 0.000 0.686 283 V HN 0.603 nan 8.190 nan 0.000 0.468 284 L N -0.869 120.409 121.223 0.092 0.000 2.156 284 L HA -0.107 4.233 4.340 0.000 0.000 0.208 284 L C 2.692 179.614 176.870 0.088 0.000 1.095 284 L CA 1.333 56.229 54.840 0.094 0.000 0.770 284 L CB -0.524 41.576 42.059 0.068 0.000 0.914 284 L HN 0.221 nan 8.230 nan 0.000 0.439 285 R N -0.624 119.922 120.500 0.077 0.000 2.075 285 R HA -0.126 4.214 4.340 0.000 0.000 0.232 285 R C 2.315 178.682 176.300 0.110 0.000 1.126 285 R CA 1.888 58.035 56.100 0.078 0.000 0.963 285 R CB -0.350 29.988 30.300 0.062 0.000 0.858 285 R HN 0.256 nan 8.270 nan 0.000 0.435 286 T N 0.515 115.142 114.554 0.122 0.000 2.746 286 T HA -0.120 4.230 4.350 0.000 0.000 0.267 286 T C 1.798 176.623 174.700 0.209 0.000 1.039 286 T CA 1.362 63.563 62.100 0.168 0.000 1.142 286 T CB -0.186 68.764 68.868 0.136 0.000 0.866 286 T HN 0.378 nan 8.240 nan 0.000 0.444 287 A N 2.080 125.000 122.820 0.167 0.000 1.902 287 A HA -0.185 4.135 4.320 0.000 0.000 0.217 287 A C 2.313 179.962 177.584 0.108 0.000 1.181 287 A CA 1.767 53.892 52.037 0.146 0.000 0.623 287 A CB -0.613 18.466 19.000 0.132 0.000 0.818 287 A HN 0.745 nan 8.150 nan 0.000 0.443 288 Q N -0.574 119.287 119.800 0.101 0.000 2.172 288 Q HA -0.025 4.315 4.340 0.000 0.000 0.200 288 Q C 1.937 177.988 176.000 0.084 0.000 0.964 288 Q CA 1.398 57.247 55.803 0.078 0.000 0.855 288 Q CB -0.523 28.256 28.738 0.067 0.000 0.918 288 Q HN 0.614 nan 8.270 nan 0.000 0.444 289 I N 1.860 122.505 120.570 0.125 0.000 2.226 289 I HA -0.266 3.904 4.170 0.000 0.000 0.245 289 I C 2.589 178.761 176.117 0.092 0.000 1.100 289 I CA 1.115 62.508 61.300 0.155 0.000 1.374 289 I CB -0.379 37.769 38.000 0.246 0.000 1.057 289 I HN 0.316 nan 8.210 nan 0.000 0.413 290 A N 0.386 123.244 122.820 0.064 0.000 1.902 290 A HA -0.201 4.120 4.320 0.000 0.000 0.217 290 A C 2.231 179.750 177.584 -0.109 0.000 1.181 290 A CA 1.512 53.465 52.037 -0.140 0.000 0.623 290 A CB -0.500 18.393 19.000 -0.178 0.000 0.818 290 A HN 0.422 nan 8.150 nan 0.000 0.443 291 E N -0.100 120.082 120.200 -0.030 0.000 2.077 291 E HA -0.148 4.202 4.350 0.000 0.000 0.193 291 E C 2.245 178.836 176.600 -0.016 0.000 0.989 291 E CA 1.066 57.454 56.400 -0.021 0.000 0.800 291 E CB -0.358 29.346 29.700 0.006 0.000 0.746 291 E HN 0.602 nan 8.360 nan 0.000 0.452 292 A N 1.179 124.003 122.820 0.006 0.000 2.070 292 A HA -0.005 4.315 4.320 0.000 0.000 0.220 292 A C 2.183 179.767 177.584 0.000 0.000 1.159 292 A CA 1.534 53.581 52.037 0.017 0.000 0.656 292 A CB -0.188 18.842 19.000 0.050 0.000 0.800 292 A HN 0.253 nan 8.150 nan 0.000 0.453 293 A N -2.497 120.303 122.820 -0.032 0.000 2.303 293 A HA 0.463 4.783 4.320 0.000 0.000 0.217 293 A C 1.634 179.171 177.584 -0.079 0.000 1.205 293 A CA 1.050 53.051 52.037 -0.059 0.000 0.875 293 A CB -0.365 18.578 19.000 -0.095 0.000 0.910 293 A HN 1.790 nan 8.150 nan 0.000 0.501 294 G N -0.504 108.249 108.800 -0.078 0.000 2.141 294 G HA2 -0.196 3.764 3.960 0.000 0.000 0.242 294 G HA3 -0.196 3.764 3.960 0.000 0.000 0.242 294 G C 0.059 174.899 174.900 -0.100 0.000 0.982 294 G CA 0.175 45.233 45.100 -0.070 0.000 0.662 294 G HN 0.423 nan 8.290 nan 0.000 0.527 295 I N 1.707 122.170 120.570 -0.179 0.000 2.474 295 I HA 0.457 4.627 4.170 0.000 0.000 0.287 295 I C 1.484 177.509 176.117 -0.153 0.000 1.048 295 I CA 0.045 61.189 61.300 -0.260 0.000 1.383 295 I CB 1.123 38.736 38.000 -0.645 0.000 1.412 295 I HN 0.156 nan 8.210 nan 0.000 0.531 296 G N 6.684 115.457 108.800 -0.045 0.000 2.483 296 G HA2 0.459 4.419 3.960 0.000 0.000 0.248 296 G HA3 0.459 4.419 3.960 0.000 0.000 0.248 296 G C -0.524 174.445 174.900 0.114 0.000 1.248 296 G CA -0.466 44.690 45.100 0.092 0.000 0.838 296 G HN 0.452 nan 8.290 nan 0.000 0.566 297 L N 0.460 121.772 121.223 0.148 0.000 2.330 297 L HA 0.551 4.891 4.340 0.000 0.000 0.271 297 L C -0.952 176.059 176.870 0.236 0.000 1.013 297 L CA -1.114 53.814 54.840 0.146 0.000 0.816 297 L CB 2.242 44.331 42.059 0.049 0.000 1.287 297 L HN 0.578 nan 8.230 nan 0.000 0.435 298 Y N 0.371 120.670 120.300 -0.001 0.000 2.361 298 Y HA 0.562 5.112 4.550 0.000 0.000 0.328 298 Y C 0.091 175.845 175.900 -0.244 0.000 1.044 298 Y CA -0.927 57.145 58.100 -0.046 0.000 1.085 298 Y CB 1.951 40.434 38.460 0.038 0.000 1.194 298 Y HN 0.544 nan 8.280 nan 0.000 0.438 299 G N 3.563 111.854 108.800 -0.848 0.000 2.372 299 G HA2 0.446 4.406 3.960 0.000 0.000 0.286 299 G HA3 0.446 4.406 3.960 0.000 0.000 0.286 299 G C 0.163 174.557 174.900 -0.844 0.000 1.153 299 G CA 0.197 44.574 45.100 -1.206 0.000 0.985 299 G HN 0.967 nan 8.290 nan 0.000 0.429 300 G N 0.216 108.768 108.800 -0.413 0.000 2.552 300 G HA2 0.668 4.628 3.960 0.000 0.000 0.318 300 G HA3 0.668 4.628 3.960 0.000 0.000 0.318 300 G C -0.597 174.269 174.900 -0.057 0.000 1.240 300 G CA -0.375 44.608 45.100 -0.196 0.000 1.002 300 G HN 0.729 nan 8.290 nan 0.000 0.493 301 T N -0.860 113.644 114.554 -0.082 0.000 2.868 301 T HA 0.442 4.792 4.350 0.000 0.000 0.306 301 T C -0.135 174.510 174.700 -0.092 0.000 1.224 301 T CA -0.633 61.404 62.100 -0.104 0.000 1.012 301 T CB 1.472 70.200 68.868 -0.234 0.000 1.221 301 T HN 0.184 nan 8.240 nan 0.000 0.499 302 M N 3.454 123.008 119.600 -0.077 0.000 2.673 302 M HA 0.410 4.890 4.480 0.000 0.000 0.334 302 M C 0.400 176.667 176.300 -0.055 0.000 1.211 302 M CA 0.096 55.375 55.300 -0.035 0.000 0.962 302 M CB -0.987 31.635 32.600 0.038 0.000 1.343 302 M HN 0.695 nan 8.290 nan 0.000 0.511 303 L N 1.643 122.797 121.223 -0.114 0.000 3.730 303 L HA -0.223 4.117 4.340 0.000 0.000 0.410 303 L C 0.581 177.427 176.870 -0.041 0.000 1.234 303 L CA 0.323 55.102 54.840 -0.102 0.000 0.911 303 L CB -1.715 40.304 42.059 -0.066 0.000 1.942 303 L HN 0.441 nan 8.230 nan 0.000 0.860 304 E N 0.782 120.960 120.200 -0.037 0.000 2.371 304 E HA 0.493 4.843 4.350 0.000 0.000 0.257 304 E C 0.914 177.524 176.600 0.017 0.000 1.134 304 E CA 0.175 56.573 56.400 -0.003 0.000 0.919 304 E CB 1.006 30.703 29.700 -0.006 0.000 1.025 304 E HN 0.163 nan 8.360 nan 0.000 0.438 305 G N 0.462 109.278 108.800 0.028 0.000 2.489 305 G HA2 0.044 4.004 3.960 0.000 0.000 0.271 305 G HA3 0.044 4.004 3.960 0.000 0.000 0.271 305 G C 0.862 175.794 174.900 0.052 0.000 1.427 305 G CA 0.031 45.159 45.100 0.047 0.000 1.057 305 G HN 0.458 nan 8.290 nan 0.000 0.532 306 S N -0.605 115.132 115.700 0.062 0.000 2.359 306 S HA -0.180 4.290 4.470 0.000 0.000 0.223 306 S C 2.402 177.018 174.600 0.028 0.000 1.039 306 S CA 1.549 59.781 58.200 0.054 0.000 1.042 306 S CB -0.454 62.778 63.200 0.052 0.000 0.915 306 S HN 0.446 nan 8.310 nan 0.000 0.439 307 I N 1.438 122.020 120.570 0.020 0.000 2.118 307 I HA -0.216 3.954 4.170 0.000 0.000 0.241 307 I C 2.759 178.869 176.117 -0.013 0.000 1.070 307 I CA 1.471 62.773 61.300 0.002 0.000 1.327 307 I CB -1.067 36.935 38.000 0.003 0.000 1.034 307 I HN 0.401 nan 8.210 nan 0.000 0.405 308 G N -0.144 108.649 108.800 -0.011 0.000 2.402 308 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 308 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 308 G C 1.657 176.528 174.900 -0.047 0.000 1.162 308 G CA 1.262 46.343 45.100 -0.032 0.000 0.777 308 G HN 0.292 nan 8.290 nan 0.000 0.539 309 T N 1.381 115.923 114.554 -0.020 0.000 2.788 309 T HA -0.026 4.324 4.350 0.000 0.000 0.268 309 T C 2.265 176.945 174.700 -0.034 0.000 1.044 309 T CA 0.539 62.630 62.100 -0.016 0.000 1.139 309 T CB -0.091 68.801 68.868 0.040 0.000 0.867 309 T HN -0.013 nan 8.240 nan 0.000 0.454 310 L N 0.829 122.049 121.223 -0.006 0.000 2.109 310 L HA 0.129 4.469 4.340 0.000 0.000 0.207 310 L C 2.886 179.802 176.870 0.077 0.000 1.086 310 L CA 1.437 56.307 54.840 0.050 0.000 0.760 310 L CB -1.639 40.471 42.059 0.084 0.000 0.910 310 L HN 0.235 nan 8.230 nan 0.000 0.437 311 A N -0.641 122.158 122.820 -0.035 0.000 1.877 311 A HA -0.181 4.139 4.320 0.000 0.000 0.216 311 A C 2.547 180.012 177.584 -0.198 0.000 1.186 311 A CA 1.950 53.931 52.037 -0.094 0.000 0.620 311 A CB -0.562 18.375 19.000 -0.106 0.000 0.822 311 A HN 0.431 nan 8.150 nan 0.000 0.443 312 S N 0.112 115.634 115.700 -0.297 0.000 2.353 312 S HA -0.126 4.344 4.470 0.000 0.000 0.222 312 S C 2.362 176.358 174.600 -1.007 0.000 1.035 312 S CA 1.433 59.219 58.200 -0.690 0.000 1.025 312 S CB -0.685 62.216 63.200 -0.499 0.000 0.902 312 S HN 0.846 nan 8.310 nan 0.000 0.440 313 A N 1.519 124.052 122.820 -0.478 0.000 1.873 313 A HA -0.236 4.084 4.320 0.000 0.000 0.218 313 A C 1.806 179.242 177.584 -0.247 0.000 1.193 313 A CA 2.212 54.080 52.037 -0.282 0.000 0.629 313 A CB -1.196 17.713 19.000 -0.153 0.000 0.826 313 A HN 0.599 nan 8.150 nan 0.000 0.447 314 H N -0.653 118.291 119.070 -0.210 0.000 2.422 314 H HA 0.039 4.596 4.556 0.000 0.000 0.298 314 H C 2.338 177.587 175.328 -0.131 0.000 1.098 314 H CA 1.587 57.555 56.048 -0.135 0.000 1.315 314 H CB -0.086 29.609 29.762 -0.112 0.000 1.382 314 H HN 0.553 nan 8.280 nan 0.000 0.523 315 A N 0.148 122.892 122.820 -0.127 0.000 1.874 315 A HA -0.067 4.253 4.320 0.000 0.000 0.214 315 A C 1.563 179.172 177.584 0.041 0.000 1.189 315 A CA 0.892 52.873 52.037 -0.094 0.000 0.615 315 A CB -0.502 18.384 19.000 -0.190 0.000 0.830 315 A HN 0.280 nan 8.150 nan 0.000 0.443 316 F N 0.522 120.466 119.950 -0.011 0.000 2.333 316 F HA -0.025 4.502 4.527 0.000 0.000 0.300 316 F C 1.873 177.653 175.800 -0.033 0.000 1.083 316 F CA 0.090 58.075 58.000 -0.025 0.000 1.395 316 F CB -1.013 37.960 39.000 -0.046 0.000 1.056 316 F HN 0.100 nan 8.300 nan 0.000 0.529 317 L N -0.175 121.108 121.223 0.100 0.000 2.376 317 L HA -0.128 4.212 4.340 0.000 0.000 0.219 317 L C 2.267 179.159 176.870 0.037 0.000 1.133 317 L CA 1.565 56.424 54.840 0.031 0.000 0.816 317 L CB -0.972 41.058 42.059 -0.049 0.000 0.933 317 L HN 0.256 nan 8.230 nan 0.000 0.449 318 T N -3.059 111.529 114.554 0.057 0.000 3.081 318 T HA 0.150 4.501 4.350 0.000 0.000 0.250 318 T C 0.772 175.504 174.700 0.052 0.000 1.100 318 T CA -0.198 61.931 62.100 0.047 0.000 1.038 318 T CB -0.207 68.689 68.868 0.047 0.000 0.962 318 T HN 0.049 nan 8.240 nan 0.000 0.516 319 L N 2.166 123.432 121.223 0.072 0.000 2.410 319 L HA 0.383 4.723 4.340 0.000 0.000 0.273 319 L C 2.086 178.974 176.870 0.029 0.000 1.152 319 L CA -0.649 54.226 54.840 0.058 0.000 0.855 319 L CB 0.708 42.810 42.059 0.072 0.000 1.129 319 L HN 0.131 nan 8.230 nan 0.000 0.463 320 R N 2.112 122.624 120.500 0.019 0.000 2.091 320 R HA -0.108 4.232 4.340 0.000 0.000 0.238 320 R C 0.430 176.726 176.300 -0.006 0.000 1.136 320 R CA 1.475 57.578 56.100 0.005 0.000 0.959 320 R CB 0.266 30.567 30.300 0.003 0.000 0.856 320 R HN 0.754 nan 8.270 nan 0.000 0.437 321 Q N -0.555 119.240 119.800 -0.009 0.000 2.352 321 Q HA 0.274 4.614 4.340 0.000 0.000 0.270 321 Q C -1.936 174.046 176.000 -0.030 0.000 1.006 321 Q CA -0.491 55.296 55.803 -0.027 0.000 0.880 321 Q CB 1.842 30.556 28.738 -0.040 0.000 1.392 321 Q HN 0.212 nan 8.270 nan 0.000 0.401 322 L N 3.929 125.125 121.223 -0.044 0.000 2.502 322 L HA 0.288 4.628 4.340 0.000 0.000 0.247 322 L C 0.941 177.772 176.870 -0.064 0.000 1.180 322 L CA -0.188 54.628 54.840 -0.040 0.000 0.956 322 L CB 1.139 43.160 42.059 -0.063 0.000 1.282 322 L HN 0.832 nan 8.230 nan 0.000 0.470 323 T N -0.313 114.173 114.554 -0.112 0.000 2.680 323 T HA -0.234 4.116 4.350 0.000 0.000 0.268 323 T C 0.852 175.214 174.700 -0.563 0.000 1.033 323 T CA 2.165 64.052 62.100 -0.356 0.000 1.152 323 T CB -0.184 68.428 68.868 -0.427 0.000 0.859 323 T HN 0.560 nan 8.240 nan 0.000 0.452 324 W N 1.252 122.586 121.300 0.058 0.000 3.239 324 W HA 0.506 5.166 4.660 0.000 0.000 0.368 324 W C 1.436 178.083 176.519 0.212 0.000 1.154 324 W CA -0.042 57.367 57.345 0.106 0.000 1.860 324 W CB -0.385 29.109 29.460 0.057 0.000 1.094 324 W HN 0.573 nan 8.180 nan 0.000 0.643 325 G N 1.124 110.042 108.800 0.197 0.000 2.601 325 G HA2 -0.158 3.802 3.960 0.000 0.000 0.252 325 G HA3 -0.158 3.802 3.960 0.000 0.000 0.252 325 G C 0.121 175.013 174.900 -0.013 0.000 1.294 325 G CA 0.242 45.407 45.100 0.109 0.000 0.912 325 G HN 0.385 nan 8.290 nan 0.000 0.574 326 T N -2.815 111.690 114.554 -0.083 0.000 2.831 326 T HA 0.747 5.097 4.350 0.000 0.000 0.287 326 T C 0.205 174.814 174.700 -0.151 0.000 1.070 326 T CA 0.502 62.399 62.100 -0.338 0.000 1.010 326 T CB 2.085 70.859 68.868 -0.158 0.000 1.264 326 T HN 1.627 nan 8.240 nan 0.000 0.532 327 E N 0.816 120.888 120.200 -0.214 0.000 3.729 327 E HA 0.281 4.631 4.350 0.000 0.000 0.195 327 E C -0.334 176.149 176.600 -0.196 0.000 1.005 327 E CA -0.489 55.910 56.400 -0.002 0.000 1.356 327 E CB -0.164 29.567 29.700 0.051 0.000 1.138 327 E HN 0.518 nan 8.360 nan 0.000 0.450 328 L N 2.321 123.536 121.223 -0.012 0.000 2.533 328 L HA 0.238 4.578 4.340 0.000 0.000 0.239 328 L C 0.126 177.112 176.870 0.192 0.000 1.376 328 L CA -0.387 54.460 54.840 0.012 0.000 1.240 328 L CB -0.807 41.325 42.059 0.122 0.000 1.487 328 L HN 0.401 nan 8.230 nan 0.000 0.419 329 F N -2.377 117.712 119.950 0.231 0.000 2.695 329 F HA 0.399 4.927 4.527 0.000 0.000 0.303 329 F C 1.784 177.699 175.800 0.192 0.000 1.091 329 F CA -0.552 57.583 58.000 0.224 0.000 1.300 329 F CB -0.961 38.259 39.000 0.367 0.000 1.071 329 F HN 0.121 nan 8.300 nan 0.000 0.578 330 G N 2.496 111.299 108.800 0.005 0.000 2.649 330 G HA2 -0.295 3.665 3.960 0.000 0.000 0.220 330 G HA3 -0.295 3.665 3.960 0.000 0.000 0.220 330 G C -0.528 174.491 174.900 0.198 0.000 1.189 330 G CA 1.395 46.537 45.100 0.071 0.000 0.777 330 G HN 0.304 nan 8.290 nan 0.000 0.602 331 P HA -0.041 nan 4.420 nan 0.000 0.218 331 P C 2.040 179.468 177.300 0.212 0.000 1.148 331 P CA 0.679 63.907 63.100 0.214 0.000 0.822 331 P CB -0.184 31.686 31.700 0.283 0.000 0.784 332 L N -1.809 119.553 121.223 0.231 0.000 2.191 332 L HA -0.159 4.181 4.340 0.000 0.000 0.212 332 L C 2.030 179.050 176.870 0.250 0.000 1.103 332 L CA 0.851 55.800 54.840 0.182 0.000 0.769 332 L CB -0.785 41.349 42.059 0.126 0.000 0.908 332 L HN -0.027 nan 8.230 nan 0.000 0.438 333 L N -0.581 120.817 121.223 0.291 0.000 2.376 333 L HA 0.023 4.363 4.340 0.000 0.000 0.219 333 L C 0.870 177.815 176.870 0.125 0.000 1.133 333 L CA 1.075 56.048 54.840 0.222 0.000 0.816 333 L CB -0.590 41.585 42.059 0.193 0.000 0.933 333 L HN 0.093 nan 8.230 nan 0.000 0.449 334 L N -1.154 120.131 121.223 0.103 0.000 2.350 334 L HA 0.210 4.551 4.340 0.000 0.000 0.275 334 L C 1.629 178.516 176.870 0.029 0.000 1.099 334 L CA -0.079 54.785 54.840 0.040 0.000 0.808 334 L CB 1.040 43.110 42.059 0.019 0.000 1.149 334 L HN 0.088 nan 8.230 nan 0.000 0.442 335 T N -2.207 112.340 114.554 -0.012 0.000 3.035 335 T HA 0.174 4.524 4.350 0.000 0.000 0.259 335 T C 0.534 175.222 174.700 -0.020 0.000 1.078 335 T CA 0.236 62.333 62.100 -0.005 0.000 1.132 335 T CB 0.221 69.084 68.868 -0.007 0.000 0.900 335 T HN 0.581 nan 8.240 nan 0.000 0.480 336 E N 0.228 120.376 120.200 -0.087 0.000 2.383 336 E HA 0.595 4.945 4.350 0.000 0.000 0.275 336 E C -1.541 174.995 176.600 -0.107 0.000 0.918 336 E CA -0.656 55.692 56.400 -0.087 0.000 0.764 336 E CB 2.675 32.289 29.700 -0.145 0.000 1.252 336 E HN 0.230 nan 8.360 nan 0.000 0.449 337 E N 1.611 121.805 120.200 -0.010 0.000 2.312 337 E HA 0.235 4.585 4.350 0.000 0.000 0.267 337 E C -0.168 176.477 176.600 0.075 0.000 0.894 337 E CA -0.629 55.780 56.400 0.015 0.000 0.773 337 E CB 1.057 30.783 29.700 0.043 0.000 1.241 337 E HN 0.486 nan 8.360 nan 0.000 0.432 338 I N 1.788 122.406 120.570 0.081 0.000 3.864 338 I HA 0.350 4.520 4.170 0.000 0.000 0.326 338 I C -0.773 175.391 176.117 0.078 0.000 1.444 338 I CA -0.140 61.230 61.300 0.116 0.000 1.195 338 I CB -0.563 37.517 38.000 0.134 0.000 1.124 338 I HN 0.134 nan 8.210 nan 0.000 0.407 339 V N 1.600 121.553 119.914 0.064 0.000 2.769 339 V HA 0.340 4.460 4.120 0.000 0.000 0.312 339 V C 0.998 177.121 176.094 0.048 0.000 1.061 339 V CA -0.451 61.878 62.300 0.048 0.000 0.931 339 V CB 2.302 34.150 31.823 0.041 0.000 1.010 339 V HN 0.280 nan 8.190 nan 0.000 0.433 340 N N 1.571 120.293 118.700 0.037 0.000 2.415 340 N HA 0.042 4.782 4.740 0.000 0.000 0.176 340 N C -0.589 174.939 175.510 0.030 0.000 1.042 340 N CA 0.212 53.282 53.050 0.034 0.000 0.902 340 N CB 0.424 38.926 38.487 0.026 0.000 0.986 340 N HN 0.609 nan 8.380 nan 0.000 0.447 341 E N 0.969 121.185 120.200 0.027 0.000 2.073 341 E HA 0.289 4.639 4.350 0.000 0.000 0.269 341 E C -2.472 174.143 176.600 0.026 0.000 0.917 341 E CA -1.858 54.555 56.400 0.022 0.000 0.757 341 E CB 1.359 31.069 29.700 0.015 0.000 1.111 341 E HN 0.042 nan 8.360 nan 0.000 0.410 342 P HA 0.144 nan 4.420 nan 0.000 0.271 342 P C -2.411 174.901 177.300 0.020 0.000 1.216 342 P CA -1.151 61.977 63.100 0.046 0.000 0.776 342 P CB 0.112 31.844 31.700 0.054 0.000 0.881 343 P HA 0.108 nan 4.420 nan 0.000 0.268 343 P C -0.726 176.466 177.300 -0.181 0.000 1.205 343 P CA 0.048 63.072 63.100 -0.126 0.000 0.771 343 P CB 0.377 31.976 31.700 -0.169 0.000 0.858 344 Q N 1.968 121.633 119.800 -0.225 0.000 2.423 344 Q HA 0.225 4.565 4.340 0.000 0.000 0.235 344 Q C -0.962 174.953 176.000 -0.141 0.000 1.100 344 Q CA -0.083 55.648 55.803 -0.120 0.000 0.908 344 Q CB 0.092 28.800 28.738 -0.051 0.000 1.312 344 Q HN 0.449 nan 8.270 nan 0.000 0.497 345 Y N 2.210 122.551 120.300 0.068 0.000 2.353 345 Y HA 0.424 4.974 4.550 0.000 0.000 0.340 345 Y C 0.169 176.069 175.900 0.001 0.000 0.972 345 Y CA -0.559 57.573 58.100 0.052 0.000 1.157 345 Y CB 1.059 39.517 38.460 -0.004 0.000 1.157 345 Y HN 0.423 nan 8.280 nan 0.000 0.495 346 R N 2.644 123.265 120.500 0.201 0.000 2.561 346 R HA 0.207 4.547 4.340 0.000 0.000 0.266 346 R C -1.470 174.864 176.300 0.057 0.000 1.091 346 R CA -0.470 55.652 56.100 0.036 0.000 0.927 346 R CB 1.282 31.530 30.300 -0.087 0.000 1.240 346 R HN 0.746 nan 8.270 nan 0.000 0.449 347 D N 4.245 124.534 120.400 -0.186 0.000 2.737 347 D HA -0.197 4.443 4.640 0.000 0.000 0.238 347 D C -0.606 175.574 176.300 -0.200 0.000 1.157 347 D CA 1.613 55.422 54.000 -0.319 0.000 0.694 347 D CB -0.439 40.310 40.800 -0.085 0.000 1.021 347 D HN 0.621 nan 8.370 nan 0.000 0.420 348 F N -2.445 117.493 119.950 -0.020 0.000 2.871 348 F HA -0.336 4.191 4.527 0.000 0.000 0.326 348 F C 1.135 176.940 175.800 0.007 0.000 0.675 348 F CA 1.417 59.396 58.000 -0.036 0.000 1.188 348 F CB -1.819 37.172 39.000 -0.015 0.000 1.567 348 F HN 0.323 nan 8.300 nan 0.000 0.325 349 Q N -0.601 119.280 119.800 0.136 0.000 2.544 349 Q HA 0.749 5.090 4.340 0.000 0.000 0.291 349 Q C -1.244 174.763 176.000 0.012 0.000 1.068 349 Q CA -1.454 54.373 55.803 0.041 0.000 0.785 349 Q CB 2.709 31.355 28.738 -0.154 0.000 1.481 349 Q HN 0.105 nan 8.270 nan 0.000 0.430 350 L N 1.163 122.322 121.223 -0.107 0.000 2.282 350 L HA 0.373 4.713 4.340 0.000 0.000 0.288 350 L C -1.252 175.382 176.870 -0.393 0.000 1.033 350 L CA -0.051 54.653 54.840 -0.227 0.000 0.807 350 L CB 0.870 42.843 42.059 -0.143 0.000 1.209 350 L HN 0.523 nan 8.230 nan 0.000 0.423 351 H N 6.138 125.105 119.070 -0.172 0.000 2.476 351 H HA 0.421 4.977 4.556 0.000 0.000 0.328 351 H C -0.886 174.355 175.328 -0.145 0.000 1.073 351 H CA -0.494 55.479 56.048 -0.125 0.000 1.229 351 H CB 1.665 31.368 29.762 -0.098 0.000 1.432 351 H HN 0.477 nan 8.280 nan 0.000 0.477 352 I N 6.283 126.804 120.570 -0.082 0.000 2.330 352 I HA 0.171 4.341 4.170 0.000 0.000 0.289 352 I C -1.791 174.278 176.117 -0.080 0.000 1.001 352 I CA -1.776 59.443 61.300 -0.136 0.000 1.193 352 I CB 1.277 39.090 38.000 -0.311 0.000 1.345 352 I HN 0.400 nan 8.210 nan 0.000 0.461 353 P HA 0.190 nan 4.420 nan 0.000 0.275 353 P C -0.175 177.139 177.300 0.024 0.000 1.270 353 P CA -0.344 62.758 63.100 0.004 0.000 0.791 353 P CB 0.807 32.518 31.700 0.019 0.000 1.089 354 R N -1.065 119.453 120.500 0.031 0.000 2.546 354 R HA 0.157 4.497 4.340 0.000 0.000 0.320 354 R C 0.479 176.808 176.300 0.048 0.000 1.021 354 R CA -0.033 56.093 56.100 0.044 0.000 1.088 354 R CB -0.183 30.130 30.300 0.023 0.000 1.278 354 R HN 0.581 nan 8.270 nan 0.000 0.557 355 T N -0.166 114.417 114.554 0.049 0.000 2.802 355 T HA 0.180 4.530 4.350 0.000 0.000 0.305 355 T C -2.364 172.351 174.700 0.026 0.000 1.053 355 T CA -1.565 60.553 62.100 0.031 0.000 1.058 355 T CB 0.698 69.580 68.868 0.024 0.000 0.988 355 T HN -0.167 nan 8.240 nan 0.000 0.539 356 P HA 0.297 nan 4.420 nan 0.000 0.266 356 P C 1.169 178.444 177.300 -0.043 0.000 1.195 356 P CA 1.381 64.472 63.100 -0.015 0.000 0.768 356 P CB -0.070 31.621 31.700 -0.014 0.000 0.838 357 G N 2.417 111.171 108.800 -0.076 0.000 2.574 357 G HA2 -0.313 3.647 3.960 0.000 0.000 0.286 357 G HA3 -0.313 3.647 3.960 0.000 0.000 0.286 357 G C 0.629 175.379 174.900 -0.250 0.000 1.212 357 G CA 0.176 45.194 45.100 -0.136 0.000 0.979 357 G HN 0.494 nan 8.290 nan 0.000 0.557 358 L N 2.219 123.305 121.223 -0.228 0.000 2.591 358 L HA 0.384 4.724 4.340 0.000 0.000 0.228 358 L C 2.236 179.071 176.870 -0.059 0.000 1.133 358 L CA 0.820 55.502 54.840 -0.264 0.000 0.880 358 L CB -0.399 41.560 42.059 -0.167 0.000 1.033 358 L HN 1.938 nan 8.230 nan 0.000 0.450 359 G N 0.907 109.685 108.800 -0.036 0.000 2.249 359 G HA2 -0.265 3.695 3.960 0.000 0.000 0.273 359 G HA3 -0.265 3.695 3.960 0.000 0.000 0.273 359 G C -0.373 174.532 174.900 0.009 0.000 1.036 359 G CA 0.104 45.210 45.100 0.009 0.000 0.824 359 G HN 0.136 nan 8.290 nan 0.000 0.504 360 L N 0.237 121.457 121.223 -0.004 0.000 2.354 360 L HA 0.908 5.248 4.340 0.000 0.000 0.264 360 L C 0.507 177.377 176.870 0.000 0.000 1.008 360 L CA -0.323 54.519 54.840 0.003 0.000 0.819 360 L CB 2.273 44.334 42.059 0.003 0.000 1.339 360 L HN 0.505 nan 8.230 nan 0.000 0.420 361 T N -0.285 114.274 114.554 0.008 0.000 2.900 361 T HA 0.661 5.011 4.350 0.000 0.000 0.295 361 T C -0.382 174.329 174.700 0.018 0.000 1.044 361 T CA -0.788 61.317 62.100 0.009 0.000 0.995 361 T CB 1.056 69.929 68.868 0.009 0.000 1.072 361 T HN 0.353 nan 8.240 nan 0.000 0.473 362 L N 2.173 123.407 121.223 0.018 0.000 2.416 362 L HA 0.279 4.619 4.340 0.000 0.000 0.272 362 L C 0.386 177.275 176.870 0.031 0.000 1.161 362 L CA -0.373 54.483 54.840 0.027 0.000 0.845 362 L CB 0.495 42.568 42.059 0.024 0.000 1.119 362 L HN 0.778 nan 8.230 nan 0.000 0.464 363 D N 3.514 123.941 120.400 0.044 0.000 2.494 363 D HA 0.010 4.650 4.640 0.000 0.000 0.217 363 D C 1.037 177.364 176.300 0.045 0.000 1.153 363 D CA -0.190 53.839 54.000 0.048 0.000 0.954 363 D CB 0.699 41.541 40.800 0.069 0.000 1.034 363 D HN 0.407 nan 8.370 nan 0.000 0.518 364 E N 2.230 122.447 120.200 0.028 0.000 2.086 364 E HA -0.247 4.103 4.350 0.000 0.000 0.200 364 E C 1.643 178.248 176.600 0.008 0.000 1.012 364 E CA 1.188 57.598 56.400 0.018 0.000 0.812 364 E CB 0.086 29.792 29.700 0.009 0.000 0.743 364 E HN 0.644 nan 8.360 nan 0.000 0.453 365 Q N 0.400 120.202 119.800 0.004 0.000 2.014 365 Q HA -0.154 4.186 4.340 0.000 0.000 0.207 365 Q C 2.311 178.286 176.000 -0.042 0.000 0.993 365 Q CA 1.400 57.191 55.803 -0.018 0.000 0.850 365 Q CB -0.549 28.183 28.738 -0.010 0.000 0.916 365 Q HN 0.240 nan 8.270 nan 0.000 0.417 366 R N 0.291 120.796 120.500 0.008 0.000 2.148 366 R HA -0.094 4.246 4.340 0.000 0.000 0.227 366 R C 2.325 178.678 176.300 0.088 0.000 1.103 366 R CA 0.515 56.640 56.100 0.041 0.000 0.983 366 R CB -0.304 30.147 30.300 0.252 0.000 0.874 366 R HN 0.137 nan 8.270 nan 0.000 0.451 367 L N 0.310 121.585 121.223 0.087 0.000 2.017 367 L HA -0.102 4.238 4.340 0.000 0.000 0.208 367 L C 2.114 179.006 176.870 0.036 0.000 1.073 367 L CA 2.157 57.054 54.840 0.095 0.000 0.745 367 L CB -0.679 41.417 42.059 0.062 0.000 0.894 367 L HN 0.128 nan 8.230 nan 0.000 0.432 368 A N -0.465 122.343 122.820 -0.020 0.000 1.972 368 A HA -0.242 4.078 4.320 0.000 0.000 0.219 368 A C 2.505 180.022 177.584 -0.112 0.000 1.169 368 A CA 1.754 53.762 52.037 -0.048 0.000 0.635 368 A CB -0.658 18.313 19.000 -0.048 0.000 0.810 368 A HN 0.551 nan 8.150 nan 0.000 0.446 369 R N -1.633 118.721 120.500 -0.243 0.000 2.092 369 R HA -0.057 4.283 4.340 0.000 0.000 0.231 369 R C 0.957 176.960 176.300 -0.496 0.000 1.119 369 R CA 1.745 57.562 56.100 -0.472 0.000 0.970 369 R CB -0.262 29.563 30.300 -0.791 0.000 0.864 369 R HN 0.454 nan 8.270 nan 0.000 0.440 370 F N 0.305 120.265 119.950 0.016 0.000 2.695 370 F HA 0.433 4.960 4.527 0.000 0.000 0.303 370 F C 0.857 176.667 175.800 0.017 0.000 1.091 370 F CA -0.325 57.685 58.000 0.018 0.000 1.300 370 F CB -0.093 38.920 39.000 0.022 0.000 1.071 370 F HN 0.003 nan 8.300 nan 0.000 0.578 371 A N 1.896 124.790 122.820 0.123 0.000 2.425 371 A HA 0.551 4.872 4.320 0.000 0.000 0.242 371 A C 0.707 178.328 177.584 0.063 0.000 1.077 371 A CA -0.339 51.748 52.037 0.084 0.000 0.781 371 A CB 0.337 19.365 19.000 0.047 0.000 1.020 371 A HN 0.462 nan 8.150 nan 0.000 0.494 372 R N 0.000 120.532 120.500 0.054 0.000 2.786 372 R HA 0.000 4.340 4.340 0.000 0.000 0.208 372 R CA 0.000 56.125 56.100 0.041 0.000 0.921 372 R CB 0.000 30.328 30.300 0.047 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535