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 3ccr_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKQDGRARRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD ADLVADRGHE FDRDEVPVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRAD ETKIKAGQGS ARGRKYRRPA SILFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPGGAPG RLTVFTESAL AEVAER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.265 176.300 -0.058 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 2 Q N 1.041 120.806 119.800 -0.058 0.000 2.345 2 Q HA 0.894 5.234 4.340 -0.000 0.000 0.268 2 Q C -1.370 174.580 176.000 -0.084 0.000 1.054 2 Q CA -0.763 55.002 55.803 -0.064 0.000 0.835 2 Q CB 2.035 30.750 28.738 -0.038 0.000 1.339 2 Q HN 0.701 nan 8.270 nan 0.000 0.447 3 A N 1.174 123.938 122.820 -0.094 0.000 2.353 3 A HA 0.658 4.978 4.320 -0.000 0.000 0.299 3 A C -0.747 176.814 177.584 -0.039 0.000 1.089 3 A CA -0.813 51.160 52.037 -0.106 0.000 0.736 3 A CB 1.106 19.981 19.000 -0.208 0.000 1.195 3 A HN 0.662 nan 8.150 nan 0.000 0.447 4 T N 3.467 118.039 114.554 0.031 0.000 2.779 4 T HA 0.363 4.713 4.350 -0.000 0.000 0.296 4 T C 0.291 175.137 174.700 0.242 0.000 0.938 4 T CA 0.444 62.632 62.100 0.146 0.000 1.119 4 T CB -0.129 68.903 68.868 0.273 0.000 0.891 4 T HN 0.428 nan 8.240 nan 0.000 0.526 5 I N 3.893 124.576 120.570 0.188 0.000 2.342 5 I HA 0.256 4.426 4.170 -0.000 0.000 0.291 5 I C -0.583 175.741 176.117 0.344 0.000 1.010 5 I CA -0.733 60.693 61.300 0.210 0.000 1.308 5 I CB 0.535 38.586 38.000 0.085 0.000 1.400 5 I HN 0.508 nan 8.210 nan 0.000 0.488 6 Y N 3.655 123.946 120.300 -0.015 0.000 2.360 6 Y HA 0.274 4.824 4.550 -0.000 0.000 0.337 6 Y C 0.206 176.116 175.900 0.016 0.000 1.039 6 Y CA -2.019 56.081 58.100 0.000 0.000 1.109 6 Y CB 0.851 39.311 38.460 -0.000 0.000 1.201 6 Y HN 0.587 nan 8.280 nan 0.000 0.458 7 D N 0.450 120.932 120.400 0.137 0.000 2.383 7 D HA 0.171 4.811 4.640 -0.000 0.000 0.248 7 D C 0.453 176.829 176.300 0.128 0.000 1.170 7 D CA -0.549 53.515 54.000 0.106 0.000 0.977 7 D CB 0.835 41.669 40.800 0.056 0.000 1.120 7 D HN 0.494 nan 8.370 nan 0.000 0.481 8 L N 0.047 121.343 121.223 0.121 0.000 2.885 8 L HA -0.013 4.327 4.340 -0.000 0.000 0.258 8 L C 0.249 177.179 176.870 0.100 0.000 1.146 8 L CA 0.660 55.579 54.840 0.131 0.000 0.922 8 L CB -0.679 41.453 42.059 0.123 0.000 1.138 8 L HN 0.406 nan 8.230 nan 0.000 0.431 9 D N -0.612 119.840 120.400 0.087 0.000 2.489 9 D HA 0.128 4.768 4.640 -0.000 0.000 0.231 9 D C 1.588 177.933 176.300 0.076 0.000 1.114 9 D CA 1.026 55.064 54.000 0.064 0.000 0.842 9 D CB 1.386 42.209 40.800 0.037 0.000 1.133 9 D HN 0.293 nan 8.370 nan 0.000 0.506 10 G N 1.317 110.182 108.800 0.108 0.000 2.179 10 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 10 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 10 G C 0.160 175.098 174.900 0.062 0.000 0.990 10 G CA -0.450 44.743 45.100 0.155 0.000 0.646 10 G HN 0.124 nan 8.290 nan 0.000 0.517 11 N N 1.288 119.971 118.700 -0.028 0.000 2.508 11 N HA 0.521 5.261 4.740 -0.000 0.000 0.285 11 N C 0.830 176.158 175.510 -0.304 0.000 1.144 11 N CA 0.508 53.467 53.050 -0.152 0.000 0.978 11 N CB 1.231 39.669 38.487 -0.082 0.000 1.180 11 N HN 0.524 nan 8.380 nan 0.000 0.484 12 T N -2.078 112.208 114.554 -0.448 0.000 2.802 12 T HA 0.079 4.429 4.350 -0.000 0.000 0.305 12 T C 0.041 174.624 174.700 -0.195 0.000 1.053 12 T CA -0.142 61.669 62.100 -0.483 0.000 1.058 12 T CB 0.785 69.409 68.868 -0.406 0.000 0.988 12 T HN 0.442 nan 8.240 nan 0.000 0.539 13 D N 0.440 120.773 120.400 -0.111 0.000 3.220 13 D HA 0.344 4.984 4.640 -0.000 0.000 0.309 13 D C 0.735 177.023 176.300 -0.020 0.000 1.276 13 D CA 0.600 54.574 54.000 -0.043 0.000 0.736 13 D CB -0.012 40.785 40.800 -0.006 0.000 1.304 13 D HN 1.222 nan 8.370 nan 0.000 0.582 14 G N 1.858 110.639 108.800 -0.032 0.000 2.542 14 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.235 14 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.235 14 G C -0.596 174.302 174.900 -0.003 0.000 1.286 14 G CA 0.203 45.293 45.100 -0.017 0.000 0.904 14 G HN 0.585 nan 8.290 nan 0.000 0.577 15 E N -2.703 117.496 120.200 -0.002 0.000 2.405 15 E HA 0.528 4.878 4.350 -0.000 0.000 0.283 15 E C -0.883 175.706 176.600 -0.018 0.000 1.140 15 E CA -0.811 55.589 56.400 -0.001 0.000 0.904 15 E CB 0.985 30.686 29.700 0.002 0.000 1.209 15 E HN 1.319 nan 8.360 nan 0.000 0.428 16 V N 0.100 119.993 119.914 -0.035 0.000 3.181 16 V HA 0.453 4.573 4.120 -0.000 0.000 0.314 16 V C -0.475 175.577 176.094 -0.070 0.000 1.173 16 V CA -1.041 61.231 62.300 -0.047 0.000 1.052 16 V CB 1.581 33.374 31.823 -0.051 0.000 1.123 16 V HN 0.780 nan 8.190 nan 0.000 0.454 17 D N 0.758 121.117 120.400 -0.069 0.000 2.362 17 D HA 0.433 5.073 4.640 -0.000 0.000 0.242 17 D C -0.635 175.584 176.300 -0.134 0.000 1.132 17 D CA -0.157 53.795 54.000 -0.080 0.000 0.907 17 D CB 0.965 41.733 40.800 -0.053 0.000 1.195 17 D HN 0.391 nan 8.370 nan 0.000 0.429 18 L N 3.638 124.768 121.223 -0.155 0.000 2.255 18 L HA 0.354 4.694 4.340 -0.000 0.000 0.289 18 L C -2.257 174.535 176.870 -0.131 0.000 1.046 18 L CA -1.845 52.837 54.840 -0.265 0.000 0.816 18 L CB 0.553 42.444 42.059 -0.280 0.000 1.197 18 L HN 0.255 nan 8.230 nan 0.000 0.427 19 P HA -0.023 nan 4.420 nan 0.000 0.269 19 P C -0.152 177.232 177.300 0.140 0.000 1.205 19 P CA -0.033 63.106 63.100 0.066 0.000 0.780 19 P CB 0.695 32.470 31.700 0.126 0.000 0.858 20 D N 0.682 121.132 120.400 0.083 0.000 2.158 20 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 20 D C 1.806 178.146 176.300 0.066 0.000 0.995 20 D CA 1.596 55.633 54.000 0.062 0.000 0.846 20 D CB -0.651 40.168 40.800 0.031 0.000 0.941 20 D HN 0.291 nan 8.370 nan 0.000 0.456 21 V N -1.070 118.879 119.914 0.059 0.000 2.392 21 V HA -0.238 3.882 4.120 -0.000 0.000 0.249 21 V C 2.061 178.094 176.094 -0.102 0.000 1.059 21 V CA 1.341 63.611 62.300 -0.051 0.000 1.051 21 V CB -1.342 30.395 31.823 -0.143 0.000 0.658 21 V HN -0.042 nan 8.190 nan 0.000 0.455 22 F N 1.179 121.094 119.950 -0.058 0.000 2.722 22 F HA 0.128 4.655 4.527 -0.000 0.000 0.298 22 F C 2.188 177.961 175.800 -0.044 0.000 1.175 22 F CA 1.197 59.159 58.000 -0.063 0.000 1.462 22 F CB -0.495 38.443 39.000 -0.103 0.000 1.111 22 F HN 0.290 nan 8.300 nan 0.000 0.592 23 E N -1.230 119.029 120.200 0.097 0.000 2.498 23 E HA 0.069 4.419 4.350 -0.000 0.000 0.203 23 E C 0.407 177.017 176.600 0.017 0.000 1.013 23 E CA -0.044 56.388 56.400 0.054 0.000 0.927 23 E CB 0.339 30.066 29.700 0.044 0.000 1.012 23 E HN 0.060 nan 8.360 nan 0.000 0.482 24 T N 4.219 118.768 114.554 -0.008 0.000 2.928 24 T HA 0.055 4.405 4.350 -0.000 0.000 0.305 24 T C -2.237 172.452 174.700 -0.018 0.000 1.035 24 T CA -0.941 61.144 62.100 -0.024 0.000 1.145 24 T CB 0.513 69.349 68.868 -0.053 0.000 0.963 24 T HN 0.038 nan 8.240 nan 0.000 0.545 25 P HA 0.081 nan 4.420 nan 0.000 0.262 25 P C -0.218 177.074 177.300 -0.012 0.000 1.199 25 P CA -0.234 62.862 63.100 -0.007 0.000 0.763 25 P CB 0.205 31.901 31.700 -0.006 0.000 0.790 26 V N 5.174 125.083 119.914 -0.008 0.000 2.617 26 V HA -0.024 4.096 4.120 -0.000 0.000 0.304 26 V C 1.323 177.413 176.094 -0.007 0.000 1.040 26 V CA 0.728 63.022 62.300 -0.009 0.000 1.149 26 V CB -0.457 31.365 31.823 -0.001 0.000 0.914 26 V HN 0.551 nan 8.190 nan 0.000 0.487 27 R N 2.770 123.263 120.500 -0.011 0.000 2.653 27 R HA 0.240 4.580 4.340 -0.000 0.000 0.269 27 R C 1.375 177.670 176.300 -0.007 0.000 1.603 27 R CA 0.505 56.600 56.100 -0.008 0.000 1.671 27 R CB 0.451 30.744 30.300 -0.012 0.000 1.300 27 R HN 0.895 nan 8.270 nan 0.000 0.668 28 S N 0.260 115.958 115.700 -0.003 0.000 2.392 28 S HA -0.293 4.177 4.470 -0.000 0.000 0.232 28 S C 1.542 176.141 174.600 -0.002 0.000 1.041 28 S CA 1.735 59.934 58.200 -0.001 0.000 1.026 28 S CB -0.284 62.918 63.200 0.003 0.000 0.845 28 S HN 0.701 nan 8.310 nan 0.000 0.465 29 D N 2.044 122.443 120.400 -0.002 0.000 2.097 29 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 29 D C 2.124 178.422 176.300 -0.004 0.000 0.989 29 D CA 1.175 55.173 54.000 -0.002 0.000 0.827 29 D CB -0.578 40.221 40.800 -0.002 0.000 0.966 29 D HN 0.496 nan 8.370 nan 0.000 0.456 30 L N 0.147 121.366 121.223 -0.006 0.000 2.109 30 L HA -0.048 4.292 4.340 -0.000 0.000 0.207 30 L C 2.866 179.731 176.870 -0.009 0.000 1.086 30 L CA 0.485 55.320 54.840 -0.008 0.000 0.760 30 L CB -0.259 41.794 42.059 -0.010 0.000 0.910 30 L HN 0.002 nan 8.230 nan 0.000 0.437 31 I N -0.047 120.517 120.570 -0.009 0.000 2.142 31 I HA -0.224 3.946 4.170 -0.000 0.000 0.240 31 I C 2.632 178.746 176.117 -0.006 0.000 1.078 31 I CA 1.588 62.882 61.300 -0.010 0.000 1.343 31 I CB -0.877 37.117 38.000 -0.010 0.000 1.046 31 I HN 0.257 nan 8.210 nan 0.000 0.405 32 G N 0.548 109.346 108.800 -0.004 0.000 2.450 32 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.220 32 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.220 32 G C 1.707 176.606 174.900 -0.002 0.000 1.130 32 G CA 0.903 46.002 45.100 -0.002 0.000 0.760 32 G HN 0.331 nan 8.290 nan 0.000 0.557 33 K N 0.363 120.761 120.400 -0.003 0.000 2.097 33 K HA 0.150 4.470 4.320 -0.000 0.000 0.205 33 K C 2.778 179.377 176.600 -0.003 0.000 1.050 33 K CA 1.044 57.330 56.287 -0.002 0.000 0.938 33 K CB -0.220 32.278 32.500 -0.003 0.000 0.718 33 K HN 0.217 nan 8.250 nan 0.000 0.442 34 A N 0.521 123.339 122.820 -0.004 0.000 1.855 34 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 34 A C 2.184 179.767 177.584 -0.003 0.000 1.191 34 A CA 1.416 53.451 52.037 -0.004 0.000 0.613 34 A CB -0.651 18.345 19.000 -0.008 0.000 0.829 34 A HN 0.139 nan 8.150 nan 0.000 0.442 35 V N 0.179 120.092 119.914 -0.003 0.000 2.392 35 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 35 V C 2.642 178.736 176.094 0.001 0.000 1.059 35 V CA 2.310 64.609 62.300 -0.001 0.000 1.051 35 V CB -0.849 30.973 31.823 -0.001 0.000 0.658 35 V HN 0.632 nan 8.190 nan 0.000 0.455 36 R N 0.048 120.548 120.500 0.001 0.000 2.075 36 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 36 R C 2.325 178.628 176.300 0.004 0.000 1.126 36 R CA 1.531 57.632 56.100 0.002 0.000 0.963 36 R CB -0.391 29.910 30.300 0.002 0.000 0.858 36 R HN 0.490 nan 8.270 nan 0.000 0.435 37 A N 0.659 123.481 122.820 0.002 0.000 1.902 37 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 37 A C 2.321 179.907 177.584 0.004 0.000 1.181 37 A CA 1.621 53.660 52.037 0.003 0.000 0.623 37 A CB -0.719 18.282 19.000 0.001 0.000 0.818 37 A HN 0.517 nan 8.150 nan 0.000 0.443 38 A N -0.716 122.105 122.820 0.003 0.000 1.933 38 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 38 A C 2.103 179.690 177.584 0.005 0.000 1.175 38 A CA 1.620 53.659 52.037 0.003 0.000 0.628 38 A CB -0.514 18.487 19.000 0.002 0.000 0.814 38 A HN 0.659 nan 8.150 nan 0.000 0.444 39 Q N -0.792 119.011 119.800 0.005 0.000 2.172 39 Q HA 0.012 4.351 4.340 -0.000 0.000 0.200 39 Q C 2.334 178.339 176.000 0.008 0.000 0.964 39 Q CA 1.117 56.923 55.803 0.005 0.000 0.855 39 Q CB -0.288 28.453 28.738 0.004 0.000 0.918 39 Q HN 0.685 nan 8.270 nan 0.000 0.444 40 A N 1.406 124.232 122.820 0.010 0.000 1.898 40 A HA -0.128 4.192 4.320 -0.000 0.000 0.214 40 A C 1.689 179.283 177.584 0.017 0.000 1.183 40 A CA 0.998 53.044 52.037 0.015 0.000 0.622 40 A CB -0.290 18.718 19.000 0.015 0.000 0.824 40 A HN 0.260 nan 8.150 nan 0.000 0.444 41 N N 0.359 119.066 118.700 0.013 0.000 2.443 41 N HA -0.152 4.588 4.740 -0.000 0.000 0.184 41 N C 1.414 176.932 175.510 0.014 0.000 1.037 41 N CA 1.464 54.522 53.050 0.013 0.000 0.896 41 N CB -0.302 38.191 38.487 0.009 0.000 0.959 41 N HN 0.799 nan 8.380 nan 0.000 0.442 42 R N -0.467 120.040 120.500 0.013 0.000 2.393 42 R HA 0.278 4.618 4.340 -0.000 0.000 0.244 42 R C -0.142 176.167 176.300 0.015 0.000 0.920 42 R CA -0.333 55.774 56.100 0.012 0.000 1.076 42 R CB 0.226 30.531 30.300 0.008 0.000 1.119 42 R HN -0.247 nan 8.270 nan 0.000 0.524 43 K N 2.154 122.566 120.400 0.021 0.000 2.249 43 K HA 0.148 4.468 4.320 -0.000 0.000 0.280 43 K C -0.440 176.187 176.600 0.044 0.000 1.033 43 K CA -0.104 56.199 56.287 0.027 0.000 0.946 43 K CB 1.226 33.748 32.500 0.037 0.000 1.005 43 K HN 0.179 nan 8.250 nan 0.000 0.469 44 Q N 1.602 121.429 119.800 0.045 0.000 2.259 44 Q HA 0.150 4.490 4.340 -0.000 0.000 0.246 44 Q C -0.457 175.628 176.000 0.142 0.000 0.920 44 Q CA -0.647 55.196 55.803 0.067 0.000 0.895 44 Q CB 1.015 29.779 28.738 0.044 0.000 1.220 44 Q HN 0.516 nan 8.270 nan 0.000 0.439 45 D N 1.162 121.639 120.400 0.129 0.000 2.378 45 D HA 0.150 4.790 4.640 -0.000 0.000 0.238 45 D C -0.573 175.883 176.300 0.260 0.000 1.180 45 D CA 0.809 54.901 54.000 0.154 0.000 0.895 45 D CB 0.497 41.334 40.800 0.063 0.000 1.192 45 D HN 0.439 nan 8.370 nan 0.000 0.438 46 Y N -2.853 117.447 120.300 0.001 0.000 2.713 46 Y HA 0.582 5.132 4.550 -0.000 0.000 0.335 46 Y C -0.621 175.280 175.900 0.001 0.000 1.222 46 Y CA -1.091 57.010 58.100 0.002 0.000 1.061 46 Y CB 1.298 39.760 38.460 0.002 0.000 1.314 46 Y HN 0.572 nan 8.280 nan 0.000 0.453 47 G N 0.551 109.370 108.800 0.032 0.000 2.361 47 G HA2 0.477 4.437 3.960 -0.000 0.000 0.299 47 G HA3 0.477 4.437 3.960 -0.000 0.000 0.299 47 G C -1.452 173.461 174.900 0.022 0.000 1.544 47 G CA -0.549 44.501 45.100 -0.083 0.000 0.860 47 G HN 1.192 nan 8.290 nan 0.000 0.610 48 S N 0.176 115.881 115.700 0.007 0.000 2.624 48 S HA 0.486 4.956 4.470 -0.000 0.000 0.263 48 S C 0.075 174.680 174.600 0.008 0.000 1.287 48 S CA -0.495 57.719 58.200 0.023 0.000 0.990 48 S CB 1.391 64.602 63.200 0.018 0.000 0.950 48 S HN 0.693 nan 8.310 nan 0.000 0.561 49 D N 0.710 121.124 120.400 0.022 0.000 2.450 49 D HA 0.008 4.648 4.640 -0.000 0.000 0.247 49 D C 1.135 177.433 176.300 -0.002 0.000 1.162 49 D CA 0.092 54.111 54.000 0.031 0.000 0.879 49 D CB 0.506 41.343 40.800 0.060 0.000 1.163 49 D HN 0.529 nan 8.370 nan 0.000 0.472 50 E N 2.957 123.131 120.200 -0.044 0.000 2.253 50 E HA -0.252 4.098 4.350 -0.000 0.000 0.202 50 E C 0.820 177.218 176.600 -0.335 0.000 1.014 50 E CA 1.338 57.619 56.400 -0.198 0.000 0.823 50 E CB -0.022 29.518 29.700 -0.266 0.000 0.736 50 E HN 0.692 nan 8.360 nan 0.000 0.478 51 Y N -0.668 119.628 120.300 -0.007 0.000 2.444 51 Y HA 0.327 4.877 4.550 -0.000 0.000 0.249 51 Y C 0.828 176.722 175.900 -0.009 0.000 1.134 51 Y CA -0.200 57.894 58.100 -0.009 0.000 1.261 51 Y CB 0.577 39.032 38.460 -0.008 0.000 1.143 51 Y HN -0.158 nan 8.280 nan 0.000 0.523 52 A N 0.801 123.688 122.820 0.112 0.000 2.573 52 A HA 0.297 4.617 4.320 -0.000 0.000 0.250 52 A C 1.673 179.288 177.584 0.052 0.000 1.049 52 A CA 1.283 53.362 52.037 0.069 0.000 0.767 52 A CB -0.974 18.049 19.000 0.039 0.000 0.965 52 A HN 0.980 nan 8.150 nan 0.000 0.514 53 G N 1.336 110.165 108.800 0.048 0.000 2.205 53 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.261 53 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.261 53 G C 0.720 175.644 174.900 0.040 0.000 0.980 53 G CA 0.641 45.760 45.100 0.031 0.000 0.632 53 G HN 0.842 nan 8.290 nan 0.000 0.533 54 L N -0.078 121.195 121.223 0.082 0.000 2.477 54 L HA 0.260 4.600 4.340 -0.000 0.000 0.220 54 L C 1.753 178.672 176.870 0.081 0.000 1.106 54 L CA -0.060 54.842 54.840 0.104 0.000 0.851 54 L CB 0.067 42.252 42.059 0.210 0.000 0.994 54 L HN 0.125 nan 8.230 nan 0.000 0.462 55 R N 0.720 121.254 120.500 0.057 0.000 3.206 55 R HA 0.143 4.483 4.340 -0.000 0.000 0.209 55 R C -0.328 175.967 176.300 -0.008 0.000 1.632 55 R CA 0.203 56.301 56.100 -0.003 0.000 1.234 55 R CB -0.288 30.000 30.300 -0.020 0.000 1.270 55 R HN -0.064 nan 8.270 nan 0.000 0.665 56 T N 0.848 115.396 114.554 -0.010 0.000 3.033 56 T HA 0.186 4.536 4.350 -0.000 0.000 0.362 56 T C -2.529 172.158 174.700 -0.022 0.000 1.723 56 T CA -1.046 61.044 62.100 -0.017 0.000 1.110 56 T CB 1.552 70.411 68.868 -0.014 0.000 1.515 56 T HN 0.268 nan 8.240 nan 0.000 0.484 57 P HA 0.420 nan 4.420 nan 0.000 0.259 57 P C 0.276 177.544 177.300 -0.055 0.000 1.530 57 P CA -0.197 62.881 63.100 -0.037 0.000 1.022 57 P CB -0.290 31.390 31.700 -0.034 0.000 1.514 58 A N 0.778 123.563 122.820 -0.057 0.000 2.587 58 A HA 0.083 4.403 4.320 -0.000 0.000 0.233 58 A C 0.278 177.795 177.584 -0.112 0.000 1.049 58 A CA 0.589 52.575 52.037 -0.087 0.000 0.754 58 A CB -0.157 18.802 19.000 -0.068 0.000 0.977 58 A HN 0.373 nan 8.150 nan 0.000 0.509 59 E N 1.102 121.191 120.200 -0.185 0.000 2.366 59 E HA 0.451 4.801 4.350 -0.000 0.000 0.278 59 E C -0.900 175.497 176.600 -0.338 0.000 0.923 59 E CA -0.490 55.783 56.400 -0.212 0.000 0.761 59 E CB 1.729 31.312 29.700 -0.195 0.000 1.231 59 E HN 0.665 nan 8.360 nan 0.000 0.443 60 S N 3.415 118.974 115.700 -0.235 0.000 2.499 60 S HA 0.202 4.672 4.470 -0.000 0.000 0.275 60 S C 0.554 175.014 174.600 -0.232 0.000 1.257 60 S CA -0.377 57.692 58.200 -0.218 0.000 1.050 60 S CB 0.117 63.271 63.200 -0.077 0.000 0.937 60 S HN 0.549 nan 8.310 nan 0.000 0.490 61 F N 4.502 124.407 119.950 -0.074 0.000 2.269 61 F HA 0.149 4.676 4.527 -0.000 0.000 0.301 61 F C 1.994 177.696 175.800 -0.164 0.000 1.082 61 F CA 0.967 58.912 58.000 -0.092 0.000 1.360 61 F CB -0.361 38.599 39.000 -0.066 0.000 1.041 61 F HN 0.976 nan 8.300 nan 0.000 0.512 62 G N -0.317 108.395 108.800 -0.147 0.000 2.482 62 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.214 62 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.214 62 G C -0.365 174.246 174.900 -0.482 0.000 1.271 62 G CA -0.464 44.352 45.100 -0.474 0.000 0.944 62 G HN 0.194 nan 8.290 nan 0.000 0.568 63 S N -0.144 115.399 115.700 -0.262 0.000 2.693 63 S HA 0.693 5.163 4.470 -0.000 0.000 0.276 63 S C 1.267 175.866 174.600 -0.003 0.000 1.192 63 S CA 1.211 59.407 58.200 -0.007 0.000 0.994 63 S CB 1.251 64.517 63.200 0.110 0.000 1.012 63 S HN 2.631 nan 8.310 nan 0.000 0.550 64 G N 0.925 109.737 108.800 0.019 0.000 2.284 64 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.201 64 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.201 64 G C 0.320 175.204 174.900 -0.027 0.000 0.998 64 G CA 0.003 45.099 45.100 -0.007 0.000 0.651 64 G HN 0.699 nan 8.290 nan 0.000 0.489 65 R N 0.289 120.772 120.500 -0.028 0.000 2.629 65 R HA 0.535 4.875 4.340 -0.000 0.000 0.386 65 R C 1.339 177.630 176.300 -0.016 0.000 1.071 65 R CA 0.401 56.468 56.100 -0.055 0.000 1.104 65 R CB 0.323 30.536 30.300 -0.144 0.000 1.370 65 R HN 1.411 nan 8.270 nan 0.000 0.574 66 G N 1.375 110.186 108.800 0.018 0.000 2.305 66 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.287 66 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.287 66 G C -0.402 174.526 174.900 0.047 0.000 1.036 66 G CA 0.477 45.596 45.100 0.031 0.000 0.887 66 G HN 0.512 nan 8.290 nan 0.000 0.505 67 Q N -1.039 118.810 119.800 0.081 0.000 2.423 67 Q HA 0.702 5.042 4.340 -0.000 0.000 0.278 67 Q C 0.285 176.386 176.000 0.168 0.000 1.097 67 Q CA -0.488 55.378 55.803 0.105 0.000 0.809 67 Q CB 2.111 30.916 28.738 0.112 0.000 1.391 67 Q HN 0.741 nan 8.270 nan 0.000 0.428 68 A N 0.916 123.818 122.820 0.137 0.000 2.483 68 A HA 0.051 4.371 4.320 -0.000 0.000 0.238 68 A C -0.461 177.273 177.584 0.251 0.000 1.070 68 A CA 0.070 52.194 52.037 0.146 0.000 0.770 68 A CB -0.118 18.926 19.000 0.073 0.000 1.008 68 A HN 0.755 nan 8.150 nan 0.000 0.497 69 H N 1.141 120.235 119.070 0.040 0.000 3.195 69 H HA 0.281 4.837 4.556 -0.000 0.000 0.241 69 H C -0.734 174.603 175.328 0.015 0.000 1.823 69 H CA -0.456 55.614 56.048 0.036 0.000 1.466 69 H CB -0.347 29.430 29.762 0.026 0.000 1.819 69 H HN 0.276 nan 8.280 nan 0.000 0.575 70 V N 3.735 123.722 119.914 0.121 0.000 2.417 70 V HA 0.178 4.298 4.120 -0.000 0.000 0.291 70 V C -2.040 174.050 176.094 -0.006 0.000 1.024 70 V CA -2.307 60.024 62.300 0.052 0.000 0.861 70 V CB 1.774 33.626 31.823 0.049 0.000 0.985 70 V HN 0.435 nan 8.190 nan 0.000 0.436 71 P HA 0.216 nan 4.420 nan 0.000 0.263 71 P C -0.592 176.642 177.300 -0.111 0.000 1.195 71 P CA 0.225 63.266 63.100 -0.099 0.000 0.762 71 P CB 0.441 32.100 31.700 -0.068 0.000 0.799 72 K N 2.342 122.620 120.400 -0.203 0.000 2.400 72 K HA 0.657 4.977 4.320 -0.000 0.000 0.246 72 K C -0.855 175.650 176.600 -0.158 0.000 0.995 72 K CA -0.852 55.344 56.287 -0.151 0.000 0.840 72 K CB 1.874 34.310 32.500 -0.107 0.000 1.293 72 K HN 0.183 nan 8.250 nan 0.000 0.445 73 Q N 1.282 121.039 119.800 -0.071 0.000 2.280 73 Q HA 0.192 4.532 4.340 -0.000 0.000 0.259 73 Q C -1.800 174.199 176.000 -0.002 0.000 0.964 73 Q CA -0.072 55.703 55.803 -0.047 0.000 0.844 73 Q CB 1.025 29.737 28.738 -0.042 0.000 1.334 73 Q HN 0.602 nan 8.270 nan 0.000 0.423 74 D N 3.550 123.962 120.400 0.020 0.000 2.945 74 D HA -0.192 4.448 4.640 -0.000 0.000 0.225 74 D C 0.739 177.070 176.300 0.052 0.000 1.158 74 D CA 2.354 56.376 54.000 0.037 0.000 0.805 74 D CB -1.206 39.606 40.800 0.020 0.000 1.098 74 D HN 1.144 nan 8.370 nan 0.000 0.426 75 G N -0.742 108.108 108.800 0.083 0.000 2.217 75 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.246 75 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.246 75 G C 0.232 175.176 174.900 0.074 0.000 0.990 75 G CA 0.339 45.499 45.100 0.101 0.000 0.627 75 G HN 0.671 nan 8.290 nan 0.000 0.522 76 R N 0.450 120.976 120.500 0.044 0.000 2.407 76 R HA 0.815 5.155 4.340 -0.000 0.000 0.303 76 R C 0.382 176.691 176.300 0.014 0.000 0.981 76 R CA -0.209 55.908 56.100 0.029 0.000 0.905 76 R CB 1.523 31.834 30.300 0.019 0.000 1.099 76 R HN 0.674 nan 8.270 nan 0.000 0.459 77 A N 2.989 125.818 122.820 0.015 0.000 2.425 77 A HA 0.365 4.685 4.320 -0.000 0.000 0.242 77 A C -0.053 177.527 177.584 -0.007 0.000 1.077 77 A CA -0.032 52.006 52.037 0.002 0.000 0.781 77 A CB 0.337 19.345 19.000 0.012 0.000 1.020 77 A HN 0.846 nan 8.150 nan 0.000 0.494 78 R N -0.738 119.752 120.500 -0.017 0.000 2.733 78 R HA 0.569 4.909 4.340 -0.000 0.000 0.272 78 R C 0.700 176.990 176.300 -0.017 0.000 1.029 78 R CA -0.182 55.909 56.100 -0.015 0.000 0.888 78 R CB 1.271 31.561 30.300 -0.018 0.000 1.251 78 R HN 1.023 nan 8.270 nan 0.000 0.464 79 R N -0.471 120.023 120.500 -0.010 0.000 1.195 79 R HA -0.214 4.126 4.340 -0.000 0.000 0.014 79 R C -0.252 176.040 176.300 -0.015 0.000 0.961 79 R CA 1.820 57.915 56.100 -0.009 0.000 1.984 79 R CB -1.858 28.435 30.300 -0.011 0.000 0.125 79 R HN 0.433 nan 8.270 nan 0.000 0.732 80 V N 0.242 120.145 119.914 -0.018 0.000 2.843 80 V HA 0.024 4.144 4.120 -0.000 0.000 0.305 80 V C -1.491 174.589 176.094 -0.024 0.000 1.120 80 V CA 0.097 62.383 62.300 -0.022 0.000 1.254 80 V CB 0.433 32.247 31.823 -0.015 0.000 0.901 80 V HN 0.389 nan 8.190 nan 0.000 0.503 81 P HA -0.202 nan 4.420 nan 0.000 0.217 81 P C 1.689 178.975 177.300 -0.024 0.000 1.148 81 P CA 1.862 64.938 63.100 -0.040 0.000 0.828 81 P CB -0.025 31.636 31.700 -0.065 0.000 0.783 82 Q N -0.808 118.981 119.800 -0.017 0.000 2.389 82 Q HA 0.073 4.413 4.340 -0.000 0.000 0.204 82 Q C 0.704 176.702 176.000 -0.003 0.000 0.944 82 Q CA 0.531 56.329 55.803 -0.008 0.000 0.908 82 Q CB -0.500 28.235 28.738 -0.005 0.000 1.002 82 Q HN 0.059 nan 8.270 nan 0.000 0.493 83 A N 1.392 124.210 122.820 -0.004 0.000 2.340 83 A HA 0.476 4.796 4.320 -0.000 0.000 0.268 83 A C -0.079 177.505 177.584 0.000 0.000 1.100 83 A CA -0.598 51.439 52.037 0.000 0.000 0.803 83 A CB 0.920 19.919 19.000 -0.001 0.000 1.043 83 A HN 0.118 nan 8.150 nan 0.000 0.488 84 V N 3.758 123.674 119.914 0.003 0.000 2.572 84 V HA 0.189 4.309 4.120 -0.000 0.000 0.291 84 V C 0.485 176.581 176.094 0.003 0.000 1.039 84 V CA 0.118 62.421 62.300 0.004 0.000 1.055 84 V CB 0.471 32.297 31.823 0.006 0.000 0.969 84 V HN 1.005 nan 8.190 nan 0.000 0.482 85 K N 1.265 121.667 120.400 0.004 0.000 3.434 85 K HA -0.127 4.193 4.320 -0.000 0.000 0.303 85 K C 0.444 177.045 176.600 0.003 0.000 1.351 85 K CA 0.951 57.241 56.287 0.005 0.000 0.900 85 K CB -1.770 30.733 32.500 0.005 0.000 1.385 85 K HN 1.019 nan 8.250 nan 0.000 0.477 86 G N 1.051 109.850 108.800 -0.001 0.000 2.477 86 G HA2 0.501 4.461 3.960 -0.000 0.000 0.304 86 G HA3 0.501 4.461 3.960 -0.000 0.000 0.304 86 G C 0.141 175.036 174.900 -0.009 0.000 1.175 86 G CA -0.671 44.426 45.100 -0.006 0.000 0.907 86 G HN 0.290 nan 8.290 nan 0.000 0.509 87 R N -0.340 120.152 120.500 -0.014 0.000 2.734 87 R HA 0.322 4.662 4.340 -0.000 0.000 0.266 87 R C -0.257 176.019 176.300 -0.039 0.000 1.044 87 R CA -0.259 55.827 56.100 -0.023 0.000 1.128 87 R CB 0.316 30.597 30.300 -0.032 0.000 1.010 87 R HN 0.194 nan 8.270 nan 0.000 0.461 88 S N 1.449 117.125 115.700 -0.040 0.000 2.481 88 S HA 0.186 4.656 4.470 -0.000 0.000 0.276 88 S C 1.306 175.848 174.600 -0.097 0.000 1.247 88 S CA -0.072 58.100 58.200 -0.047 0.000 1.053 88 S CB 1.386 64.572 63.200 -0.023 0.000 0.925 88 S HN 0.737 nan 8.310 nan 0.000 0.491 89 A N 3.669 126.401 122.820 -0.147 0.000 1.884 89 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 89 A C 0.755 178.031 177.584 -0.513 0.000 1.197 89 A CA 1.477 53.314 52.037 -0.334 0.000 0.637 89 A CB -0.326 18.459 19.000 -0.358 0.000 0.827 89 A HN 0.849 nan 8.150 nan 0.000 0.450 90 H N -0.873 118.183 119.070 -0.023 0.000 2.488 90 H HA 0.319 4.875 4.556 -0.000 0.000 0.237 90 H C -2.575 172.733 175.328 -0.033 0.000 1.395 90 H CA -1.792 54.237 56.048 -0.031 0.000 1.491 90 H CB 0.072 29.818 29.762 -0.026 0.000 1.567 90 H HN 0.480 nan 8.280 nan 0.000 0.508 91 P HA 0.288 nan 4.420 nan 0.000 0.277 91 P C -2.706 174.574 177.300 -0.034 0.000 1.271 91 P CA -1.601 61.502 63.100 0.005 0.000 0.795 91 P CB 0.632 32.322 31.700 -0.016 0.000 1.101 92 P HA 0.212 nan 4.420 nan 0.000 0.268 92 P C -0.575 176.575 177.300 -0.250 0.000 1.205 92 P CA 0.334 63.294 63.100 -0.232 0.000 0.771 92 P CB 0.324 31.834 31.700 -0.317 0.000 0.858 93 K N 1.511 121.741 120.400 -0.283 0.000 2.376 93 K HA 0.275 4.595 4.320 -0.000 0.000 0.257 93 K C 0.893 177.368 176.600 -0.210 0.000 0.939 93 K CA -0.535 55.634 56.287 -0.197 0.000 0.809 93 K CB 1.431 33.860 32.500 -0.119 0.000 1.121 93 K HN 0.231 nan 8.250 nan 0.000 0.425 94 T N 1.850 116.316 114.554 -0.147 0.000 2.720 94 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 94 T C 0.943 175.602 174.700 -0.069 0.000 1.037 94 T CA 1.701 63.745 62.100 -0.094 0.000 1.144 94 T CB -0.069 68.774 68.868 -0.042 0.000 0.864 94 T HN 0.579 nan 8.240 nan 0.000 0.444 95 E N 1.083 121.245 120.200 -0.063 0.000 2.455 95 E HA -0.016 4.334 4.350 -0.000 0.000 0.202 95 E C 0.850 177.422 176.600 -0.047 0.000 1.045 95 E CA 0.514 56.886 56.400 -0.046 0.000 0.872 95 E CB -0.138 29.536 29.700 -0.044 0.000 0.792 95 E HN 0.422 nan 8.360 nan 0.000 0.542 96 K N 1.600 121.961 120.400 -0.066 0.000 2.326 96 K HA -0.014 4.306 4.320 -0.000 0.000 0.275 96 K C -0.513 176.066 176.600 -0.034 0.000 1.018 96 K CA -0.331 55.921 56.287 -0.058 0.000 0.962 96 K CB 0.594 33.042 32.500 -0.088 0.000 0.953 96 K HN -0.169 nan 8.250 nan 0.000 0.475 97 D N 3.555 123.942 120.400 -0.022 0.000 2.380 97 D HA 0.107 4.747 4.640 -0.000 0.000 0.230 97 D C -0.035 176.264 176.300 -0.001 0.000 1.154 97 D CA -0.107 53.888 54.000 -0.009 0.000 0.859 97 D CB 0.628 41.423 40.800 -0.008 0.000 1.045 97 D HN 0.479 nan 8.370 nan 0.000 0.495 98 R N 1.622 122.129 120.500 0.011 0.000 2.388 98 R HA 0.124 4.464 4.340 -0.000 0.000 0.247 98 R C 0.919 177.233 176.300 0.023 0.000 0.931 98 R CA -0.285 55.830 56.100 0.025 0.000 1.082 98 R CB 0.250 30.582 30.300 0.053 0.000 1.135 98 R HN 0.373 nan 8.270 nan 0.000 0.525 99 S N 0.020 115.729 115.700 0.015 0.000 2.681 99 S HA 0.502 4.972 4.470 -0.000 0.000 0.270 99 S C -0.038 174.567 174.600 0.008 0.000 1.209 99 S CA -0.664 57.543 58.200 0.012 0.000 0.988 99 S CB 1.119 64.325 63.200 0.009 0.000 1.006 99 S HN 0.086 nan 8.310 nan 0.000 0.558 100 L N 0.935 122.162 121.223 0.007 0.000 2.431 100 L HA 0.522 4.862 4.340 -0.000 0.000 0.266 100 L C -1.106 175.766 176.870 0.003 0.000 0.978 100 L CA -0.801 54.041 54.840 0.004 0.000 0.822 100 L CB 2.211 44.272 42.059 0.005 0.000 1.310 100 L HN 0.684 nan 8.230 nan 0.000 0.409 101 D N 1.917 122.318 120.400 0.001 0.000 2.294 101 D HA 0.696 5.336 4.640 -0.000 0.000 0.250 101 D C -1.128 175.172 176.300 -0.001 0.000 1.058 101 D CA -0.034 53.966 54.000 0.000 0.000 0.950 101 D CB 1.784 42.583 40.800 -0.001 0.000 1.158 101 D HN 0.069 nan 8.370 nan 0.000 0.453 102 L N 2.092 123.315 121.223 -0.001 0.000 2.639 102 L HA 0.296 4.636 4.340 -0.000 0.000 0.264 102 L C -1.494 175.374 176.870 -0.002 0.000 0.948 102 L CA -0.590 54.249 54.840 -0.002 0.000 0.912 102 L CB 1.465 43.523 42.059 -0.002 0.000 1.294 102 L HN 0.244 nan 8.230 nan 0.000 0.412 103 N N 2.629 121.327 118.700 -0.003 0.000 2.359 103 N HA -0.015 4.725 4.740 -0.000 0.000 0.261 103 N C 0.638 176.146 175.510 -0.004 0.000 1.267 103 N CA 0.370 53.418 53.050 -0.003 0.000 0.864 103 N CB 0.622 39.107 38.487 -0.004 0.000 1.063 103 N HN 0.577 nan 8.380 nan 0.000 0.474 104 D N 1.774 122.172 120.400 -0.003 0.000 2.172 104 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 104 D C 1.263 177.560 176.300 -0.005 0.000 0.999 104 D CA 1.495 55.493 54.000 -0.004 0.000 0.856 104 D CB 0.227 41.026 40.800 -0.002 0.000 0.934 104 D HN 0.516 nan 8.370 nan 0.000 0.453 105 K N 0.081 120.478 120.400 -0.005 0.000 2.057 105 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 105 K C 2.103 178.698 176.600 -0.009 0.000 1.050 105 K CA 0.981 57.264 56.287 -0.007 0.000 0.935 105 K CB -0.075 32.422 32.500 -0.006 0.000 0.715 105 K HN 0.183 nan 8.250 nan 0.000 0.439 106 E N 1.048 121.244 120.200 -0.007 0.000 2.051 106 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 106 E C 2.208 178.802 176.600 -0.010 0.000 0.991 106 E CA 1.070 57.465 56.400 -0.008 0.000 0.799 106 E CB 0.111 29.808 29.700 -0.006 0.000 0.748 106 E HN 0.137 nan 8.360 nan 0.000 0.449 107 R N 0.173 120.668 120.500 -0.009 0.000 2.075 107 R HA -0.166 4.174 4.340 -0.000 0.000 0.232 107 R C 2.309 178.601 176.300 -0.013 0.000 1.126 107 R CA 1.795 57.889 56.100 -0.010 0.000 0.963 107 R CB -0.025 30.271 30.300 -0.007 0.000 0.858 107 R HN 0.273 nan 8.270 nan 0.000 0.435 108 Q N 0.147 119.939 119.800 -0.013 0.000 2.119 108 Q HA -0.162 4.178 4.340 -0.000 0.000 0.201 108 Q C 2.076 178.062 176.000 -0.024 0.000 0.972 108 Q CA 1.133 56.926 55.803 -0.017 0.000 0.847 108 Q CB -0.095 28.635 28.738 -0.013 0.000 0.903 108 Q HN 0.232 nan 8.270 nan 0.000 0.433 109 L N 0.449 121.659 121.223 -0.021 0.000 2.265 109 L HA -0.085 4.255 4.340 -0.000 0.000 0.215 109 L C 1.997 178.849 176.870 -0.030 0.000 1.117 109 L CA 1.573 56.397 54.840 -0.025 0.000 0.782 109 L CB -0.441 41.607 42.059 -0.019 0.000 0.914 109 L HN 0.111 nan 8.230 nan 0.000 0.441 110 A N -1.555 121.250 122.820 -0.026 0.000 1.930 110 A HA -0.040 4.280 4.320 -0.000 0.000 0.215 110 A C 2.172 179.734 177.584 -0.037 0.000 1.176 110 A CA 1.409 53.430 52.037 -0.027 0.000 0.632 110 A CB -0.777 18.212 19.000 -0.019 0.000 0.819 110 A HN 0.240 nan 8.150 nan 0.000 0.445 111 V N 0.479 120.370 119.914 -0.038 0.000 2.237 111 V HA -0.312 3.808 4.120 -0.000 0.000 0.245 111 V C 2.600 178.647 176.094 -0.079 0.000 1.046 111 V CA 2.346 64.618 62.300 -0.047 0.000 1.007 111 V CB -0.975 30.826 31.823 -0.038 0.000 0.638 111 V HN 0.543 nan 8.190 nan 0.000 0.445 112 R N 0.094 120.542 120.500 -0.086 0.000 2.103 112 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 112 R C 2.660 178.876 176.300 -0.139 0.000 1.142 112 R CA 1.756 57.779 56.100 -0.129 0.000 0.960 112 R CB -0.676 29.568 30.300 -0.094 0.000 0.858 112 R HN 0.479 nan 8.270 nan 0.000 0.439 113 S N 0.238 115.885 115.700 -0.088 0.000 2.355 113 S HA -0.092 4.378 4.470 -0.000 0.000 0.222 113 S C 2.072 176.628 174.600 -0.075 0.000 1.031 113 S CA 1.091 59.248 58.200 -0.071 0.000 0.993 113 S CB -0.145 63.029 63.200 -0.043 0.000 0.859 113 S HN 0.457 nan 8.310 nan 0.000 0.453 114 A N 1.252 124.032 122.820 -0.067 0.000 1.933 114 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 114 A C 2.106 179.645 177.584 -0.074 0.000 1.175 114 A CA 1.550 53.555 52.037 -0.053 0.000 0.628 114 A CB -0.822 18.154 19.000 -0.039 0.000 0.814 114 A HN 0.531 nan 8.150 nan 0.000 0.444 115 L N -0.187 120.956 121.223 -0.133 0.000 2.017 115 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 115 L C 2.712 179.382 176.870 -0.333 0.000 1.073 115 L CA 2.160 56.864 54.840 -0.226 0.000 0.745 115 L CB -0.985 40.859 42.059 -0.359 0.000 0.894 115 L HN 0.349 nan 8.230 nan 0.000 0.432 116 A N -0.692 121.939 122.820 -0.315 0.000 1.972 116 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 116 A C 2.332 179.903 177.584 -0.022 0.000 1.169 116 A CA 1.559 53.483 52.037 -0.187 0.000 0.635 116 A CB -1.003 17.924 19.000 -0.122 0.000 0.810 116 A HN 0.535 nan 8.150 nan 0.000 0.446 117 A N -1.081 121.723 122.820 -0.028 0.000 2.168 117 A HA 0.051 4.371 4.320 -0.000 0.000 0.215 117 A C 2.036 179.637 177.584 0.029 0.000 1.152 117 A CA 1.726 53.768 52.037 0.007 0.000 0.716 117 A CB -0.870 18.128 19.000 -0.003 0.000 0.794 117 A HN 0.416 nan 8.150 nan 0.000 0.465 118 T N 0.140 114.731 114.554 0.061 0.000 2.995 118 T HA 0.163 4.513 4.350 -0.000 0.000 0.269 118 T C 1.213 175.973 174.700 0.099 0.000 1.091 118 T CA 1.032 63.187 62.100 0.090 0.000 1.128 118 T CB -0.138 68.868 68.868 0.230 0.000 0.891 118 T HN 0.501 nan 8.240 nan 0.000 0.492 119 A N 2.076 124.993 122.820 0.162 0.000 3.157 119 A HA 0.424 4.744 4.320 -0.000 0.000 0.276 119 A C -0.066 177.556 177.584 0.063 0.000 1.524 119 A CA -0.433 51.666 52.037 0.103 0.000 1.236 119 A CB -0.163 18.931 19.000 0.157 0.000 1.173 119 A HN 0.211 nan 8.150 nan 0.000 0.595 120 D N 0.976 121.403 120.400 0.044 0.000 2.491 120 D HA 0.231 4.871 4.640 -0.000 0.000 0.232 120 D C 0.784 177.129 176.300 0.075 0.000 1.334 120 D CA 0.350 54.381 54.000 0.052 0.000 0.909 120 D CB 0.667 41.496 40.800 0.048 0.000 1.513 120 D HN 0.224 nan 8.370 nan 0.000 0.514 121 A N 2.484 125.373 122.820 0.115 0.000 2.139 121 A HA -0.182 4.138 4.320 -0.000 0.000 0.221 121 A C 1.559 179.301 177.584 0.264 0.000 1.159 121 A CA 1.377 53.566 52.037 0.254 0.000 0.662 121 A CB 0.083 19.242 19.000 0.264 0.000 0.796 121 A HN 0.491 nan 8.150 nan 0.000 0.463 122 D N -0.602 119.883 120.400 0.142 0.000 2.197 122 D HA 0.013 4.653 4.640 -0.000 0.000 0.212 122 D C 1.984 178.352 176.300 0.112 0.000 0.963 122 D CA 0.494 54.560 54.000 0.110 0.000 0.864 122 D CB -0.236 40.602 40.800 0.064 0.000 1.009 122 D HN 0.404 nan 8.370 nan 0.000 0.479 123 L N 1.003 122.280 121.223 0.089 0.000 2.046 123 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 123 L C 2.429 179.356 176.870 0.094 0.000 1.077 123 L CA 0.825 55.709 54.840 0.074 0.000 0.747 123 L CB -0.031 42.058 42.059 0.050 0.000 0.896 123 L HN -0.079 nan 8.230 nan 0.000 0.432 124 V N -0.434 119.536 119.914 0.094 0.000 2.515 124 V HA -0.220 3.900 4.120 -0.000 0.000 0.250 124 V C 2.582 178.815 176.094 0.233 0.000 1.058 124 V CA 1.575 63.913 62.300 0.064 0.000 1.064 124 V CB -0.706 31.021 31.823 -0.160 0.000 0.675 124 V HN 0.499 nan 8.190 nan 0.000 0.461 125 A N -0.356 122.675 122.820 0.351 0.000 2.014 125 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 125 A C 1.925 179.634 177.584 0.207 0.000 1.163 125 A CA 1.572 53.851 52.037 0.403 0.000 0.652 125 A CB -0.419 18.742 19.000 0.268 0.000 0.808 125 A HN 0.502 nan 8.150 nan 0.000 0.449 126 D N -0.455 120.034 120.400 0.148 0.000 2.097 126 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 126 D C 2.023 178.373 176.300 0.084 0.000 0.984 126 D CA 0.951 55.006 54.000 0.092 0.000 0.826 126 D CB -0.352 40.490 40.800 0.070 0.000 0.973 126 D HN 0.389 nan 8.370 nan 0.000 0.460 127 R N -0.402 120.163 120.500 0.109 0.000 2.211 127 R HA -0.147 4.193 4.340 -0.000 0.000 0.240 127 R C 1.146 177.467 176.300 0.034 0.000 1.144 127 R CA 1.544 57.699 56.100 0.092 0.000 0.992 127 R CB 0.039 30.436 30.300 0.161 0.000 0.869 127 R HN 0.363 nan 8.270 nan 0.000 0.462 128 G N -1.401 107.437 108.800 0.064 0.000 2.545 128 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.195 128 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.195 128 G C -0.458 174.443 174.900 0.002 0.000 1.009 128 G CA -0.033 45.057 45.100 -0.016 0.000 0.703 128 G HN 0.494 nan 8.290 nan 0.000 0.479 129 H N 2.061 121.176 119.070 0.075 0.000 3.038 129 H HA 0.418 4.974 4.556 -0.000 0.000 0.338 129 H C 0.112 175.599 175.328 0.266 0.000 1.041 129 H CA 0.818 56.922 56.048 0.094 0.000 1.394 129 H CB 0.596 30.334 29.762 -0.040 0.000 1.357 129 H HN 0.142 nan 8.280 nan 0.000 0.600 130 E N 3.706 124.110 120.200 0.340 0.000 2.156 130 E HA 0.316 4.666 4.350 -0.000 0.000 0.279 130 E C -0.752 176.107 176.600 0.431 0.000 0.965 130 E CA -0.500 56.079 56.400 0.298 0.000 0.789 130 E CB 1.184 30.963 29.700 0.131 0.000 1.098 130 E HN 0.561 nan 8.360 nan 0.000 0.397 131 F N -0.773 119.198 119.950 0.035 0.000 2.708 131 F HA 0.359 4.886 4.527 -0.000 0.000 0.309 131 F C -0.974 174.838 175.800 0.019 0.000 1.120 131 F CA -1.095 56.920 58.000 0.024 0.000 0.978 131 F CB 1.375 40.378 39.000 0.005 0.000 1.283 131 F HN -0.024 nan 8.300 nan 0.000 0.439 132 D N 3.754 124.150 120.400 -0.008 0.000 2.493 132 D HA 0.489 5.129 4.640 -0.000 0.000 0.235 132 D C -0.303 175.986 176.300 -0.019 0.000 1.117 132 D CA 0.047 53.994 54.000 -0.088 0.000 0.930 132 D CB 1.122 41.914 40.800 -0.013 0.000 1.010 132 D HN 0.622 nan 8.370 nan 0.000 0.514 133 R N 0.362 120.811 120.500 -0.085 0.000 2.907 133 R HA 0.261 4.601 4.340 -0.000 0.000 0.266 133 R C -0.333 175.980 176.300 0.021 0.000 1.031 133 R CA -0.602 55.528 56.100 0.049 0.000 0.904 133 R CB 1.308 31.733 30.300 0.209 0.000 1.358 133 R HN -0.004 nan 8.270 nan 0.000 0.438 134 D N -0.304 120.141 120.400 0.075 0.000 2.409 134 D HA 0.058 4.698 4.640 -0.000 0.000 0.301 134 D C -0.439 175.910 176.300 0.082 0.000 1.095 134 D CA 0.263 54.301 54.000 0.062 0.000 0.929 134 D CB 0.683 41.505 40.800 0.035 0.000 1.623 134 D HN 0.296 nan 8.370 nan 0.000 0.506 135 E N 1.099 121.337 120.200 0.063 0.000 2.392 135 E HA 0.397 4.747 4.350 -0.000 0.000 0.259 135 E C -0.697 175.908 176.600 0.008 0.000 1.108 135 E CA 0.008 56.419 56.400 0.019 0.000 0.916 135 E CB 2.221 31.915 29.700 -0.010 0.000 0.989 135 E HN -0.206 nan 8.360 nan 0.000 0.432 136 V N 3.241 123.128 119.914 -0.045 0.000 2.901 136 V HA 0.131 4.251 4.120 -0.000 0.000 0.257 136 V C -2.563 173.476 176.094 -0.091 0.000 1.709 136 V CA -1.257 60.992 62.300 -0.085 0.000 0.926 136 V CB 2.259 34.038 31.823 -0.073 0.000 1.291 136 V HN 0.595 nan 8.190 nan 0.000 0.460 137 P HA 0.263 nan 4.420 nan 0.000 0.272 137 P C -0.471 176.738 177.300 -0.150 0.000 1.230 137 P CA 0.026 63.078 63.100 -0.081 0.000 0.788 137 P CB 1.009 32.772 31.700 0.104 0.000 0.949 138 V N 2.119 121.929 119.914 -0.174 0.000 2.470 138 V HA 0.064 4.184 4.120 -0.000 0.000 0.276 138 V C 0.694 176.668 176.094 -0.200 0.000 1.040 138 V CA -0.218 61.927 62.300 -0.259 0.000 1.008 138 V CB 0.744 32.389 31.823 -0.298 0.000 0.990 138 V HN 0.233 nan 8.190 nan 0.000 0.477 139 V N 6.313 126.092 119.914 -0.226 0.000 2.394 139 V HA 0.491 4.611 4.120 -0.000 0.000 0.282 139 V C 0.022 176.056 176.094 -0.100 0.000 1.031 139 V CA -0.336 61.884 62.300 -0.133 0.000 0.881 139 V CB 1.705 33.453 31.823 -0.126 0.000 0.982 139 V HN 0.630 nan 8.190 nan 0.000 0.451 140 V N 3.656 123.524 119.914 -0.077 0.000 2.735 140 V HA 0.462 4.582 4.120 -0.000 0.000 0.310 140 V C 0.272 176.385 176.094 0.031 0.000 1.061 140 V CA -0.746 61.534 62.300 -0.034 0.000 0.913 140 V CB 2.591 34.315 31.823 -0.166 0.000 1.005 140 V HN 1.008 nan 8.190 nan 0.000 0.428 141 S N 1.757 117.508 115.700 0.086 0.000 2.558 141 S HA -0.017 4.453 4.470 -0.000 0.000 0.291 141 S C 0.791 175.471 174.600 0.133 0.000 1.306 141 S CA -0.090 58.169 58.200 0.098 0.000 1.056 141 S CB 0.284 63.543 63.200 0.098 0.000 0.836 141 S HN 0.772 nan 8.310 nan 0.000 0.504 142 D N 1.505 121.972 120.400 0.113 0.000 2.315 142 D HA -0.132 4.508 4.640 -0.000 0.000 0.211 142 D C 0.226 176.616 176.300 0.150 0.000 0.977 142 D CA 1.366 55.444 54.000 0.130 0.000 0.894 142 D CB -0.286 40.569 40.800 0.091 0.000 0.910 142 D HN 0.710 nan 8.370 nan 0.000 0.490 143 D N -0.668 119.815 120.400 0.138 0.000 2.346 143 D HA -0.017 4.623 4.640 -0.000 0.000 0.248 143 D C 1.045 177.438 176.300 0.156 0.000 1.173 143 D CA -0.099 53.971 54.000 0.116 0.000 0.878 143 D CB -0.324 40.525 40.800 0.082 0.000 0.919 143 D HN 0.195 nan 8.370 nan 0.000 0.513 144 F N 0.897 120.875 119.950 0.047 0.000 2.374 144 F HA 0.103 4.630 4.527 -0.000 0.000 0.291 144 F C 1.847 177.667 175.800 0.033 0.000 1.084 144 F CA 0.682 58.713 58.000 0.052 0.000 1.413 144 F CB 0.304 39.352 39.000 0.081 0.000 1.099 144 F HN -0.126 nan 8.300 nan 0.000 0.534 145 E N 0.052 120.309 120.200 0.094 0.000 2.333 145 E HA -0.191 4.159 4.350 -0.000 0.000 0.198 145 E C 0.846 177.392 176.600 -0.091 0.000 1.007 145 E CA 1.062 57.453 56.400 -0.015 0.000 0.845 145 E CB -0.196 29.548 29.700 0.073 0.000 0.766 145 E HN 0.505 nan 8.360 nan 0.000 0.507 146 D N 0.117 120.473 120.400 -0.072 0.000 2.340 146 D HA 0.063 4.703 4.640 -0.000 0.000 0.220 146 D C 0.615 176.850 176.300 -0.108 0.000 1.039 146 D CA 0.166 54.125 54.000 -0.068 0.000 0.866 146 D CB 0.276 41.063 40.800 -0.023 0.000 0.913 146 D HN 0.108 nan 8.370 nan 0.000 0.523 147 L N 0.200 121.307 121.223 -0.192 0.000 2.464 147 L HA 0.073 4.413 4.340 -0.000 0.000 0.264 147 L C 1.439 178.197 176.870 -0.185 0.000 1.199 147 L CA -0.282 54.438 54.840 -0.200 0.000 0.818 147 L CB 1.383 43.255 42.059 -0.313 0.000 1.102 147 L HN -0.212 nan 8.230 nan 0.000 0.473 148 V N -1.300 118.531 119.914 -0.138 0.000 3.103 148 V HA 0.109 4.229 4.120 -0.000 0.000 0.229 148 V C 0.290 176.321 176.094 -0.106 0.000 1.304 148 V CA 0.050 62.282 62.300 -0.114 0.000 1.298 148 V CB 0.198 31.975 31.823 -0.077 0.000 1.093 148 V HN 0.553 nan 8.190 nan 0.000 0.489 149 K N 1.649 121.997 120.400 -0.088 0.000 2.322 149 K HA 0.279 4.599 4.320 -0.000 0.000 0.283 149 K C 1.130 177.680 176.600 -0.083 0.000 1.042 149 K CA 0.137 56.382 56.287 -0.071 0.000 0.958 149 K CB 1.093 33.563 32.500 -0.049 0.000 0.984 149 K HN 0.214 nan 8.250 nan 0.000 0.473 150 T N 2.276 116.785 114.554 -0.075 0.000 2.746 150 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 150 T C 1.622 176.299 174.700 -0.040 0.000 1.039 150 T CA 1.230 63.286 62.100 -0.073 0.000 1.142 150 T CB 0.105 68.939 68.868 -0.057 0.000 0.866 150 T HN 0.444 nan 8.240 nan 0.000 0.444 151 Q N 0.931 120.715 119.800 -0.027 0.000 2.181 151 Q HA -0.153 4.187 4.340 -0.000 0.000 0.205 151 Q C 2.245 178.240 176.000 -0.009 0.000 0.980 151 Q CA 1.282 57.077 55.803 -0.013 0.000 0.862 151 Q CB -0.271 28.457 28.738 -0.015 0.000 0.905 151 Q HN 0.683 nan 8.270 nan 0.000 0.429 152 E N -0.011 120.177 120.200 -0.020 0.000 2.077 152 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 152 E C 2.093 178.707 176.600 0.023 0.000 0.989 152 E CA 1.308 57.703 56.400 -0.008 0.000 0.800 152 E CB 0.033 29.714 29.700 -0.032 0.000 0.746 152 E HN 0.118 nan 8.360 nan 0.000 0.452 153 V N 0.899 120.821 119.914 0.014 0.000 2.594 153 V HA -0.200 3.920 4.120 -0.000 0.000 0.253 153 V C 2.244 178.420 176.094 0.136 0.000 1.069 153 V CA 1.034 63.392 62.300 0.096 0.000 1.082 153 V CB -0.330 31.508 31.823 0.026 0.000 0.680 153 V HN 0.121 nan 8.190 nan 0.000 0.469 154 V N -0.129 119.830 119.914 0.076 0.000 2.270 154 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 154 V C 2.568 178.664 176.094 0.003 0.000 1.043 154 V CA 2.334 64.667 62.300 0.055 0.000 1.014 154 V CB -0.730 31.091 31.823 -0.003 0.000 0.645 154 V HN 0.559 nan 8.190 nan 0.000 0.447 155 S N 0.167 115.868 115.700 0.001 0.000 2.387 155 S HA -0.205 4.265 4.470 -0.000 0.000 0.230 155 S C 1.860 176.487 174.600 0.046 0.000 1.035 155 S CA 1.840 60.041 58.200 0.001 0.000 1.014 155 S CB -0.439 62.767 63.200 0.009 0.000 0.836 155 S HN 0.439 nan 8.310 nan 0.000 0.466 156 L N 1.631 122.910 121.223 0.093 0.000 2.056 156 L HA 0.081 4.421 4.340 -0.000 0.000 0.207 156 L C 1.864 178.820 176.870 0.144 0.000 1.078 156 L CA 1.582 56.505 54.840 0.139 0.000 0.749 156 L CB -0.631 41.555 42.059 0.211 0.000 0.901 156 L HN 0.278 nan 8.230 nan 0.000 0.433 157 L N -0.847 120.476 121.223 0.165 0.000 2.093 157 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 157 L C 2.456 179.413 176.870 0.146 0.000 1.085 157 L CA 1.173 56.121 54.840 0.180 0.000 0.755 157 L CB -0.555 41.668 42.059 0.274 0.000 0.904 157 L HN 0.340 nan 8.230 nan 0.000 0.435 158 E N 0.432 120.679 120.200 0.078 0.000 2.106 158 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 158 E C 2.237 178.878 176.600 0.068 0.000 0.984 158 E CA 1.022 57.448 56.400 0.043 0.000 0.806 158 E CB -0.141 29.518 29.700 -0.069 0.000 0.750 158 E HN 0.467 nan 8.360 nan 0.000 0.458 159 A N 0.722 123.586 122.820 0.073 0.000 2.178 159 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 159 A C 1.874 179.529 177.584 0.119 0.000 1.157 159 A CA 0.878 52.967 52.037 0.087 0.000 0.689 159 A CB -0.224 18.830 19.000 0.091 0.000 0.787 159 A HN 0.153 nan 8.150 nan 0.000 0.465 160 L N -1.791 119.502 121.223 0.117 0.000 2.731 160 L HA 0.140 4.480 4.340 -0.000 0.000 0.240 160 L C -0.164 176.770 176.870 0.106 0.000 1.120 160 L CA 0.146 55.054 54.840 0.114 0.000 0.913 160 L CB -0.058 42.033 42.059 0.054 0.000 1.213 160 L HN 0.281 nan 8.230 nan 0.000 0.515 161 D N -0.390 120.079 120.400 0.114 0.000 3.068 161 D HA -0.160 4.480 4.640 -0.000 0.000 0.218 161 D C 0.743 177.134 176.300 0.152 0.000 1.145 161 D CA 0.638 54.710 54.000 0.120 0.000 0.896 161 D CB -1.186 39.673 40.800 0.097 0.000 1.105 161 D HN 0.165 nan 8.370 nan 0.000 0.423 162 V N 0.254 120.261 119.914 0.154 0.000 3.177 162 V HA 0.026 4.146 4.120 -0.000 0.000 0.342 162 V C 1.452 177.649 176.094 0.170 0.000 1.379 162 V CA 0.338 62.728 62.300 0.150 0.000 1.191 162 V CB 0.242 32.099 31.823 0.057 0.000 1.167 162 V HN 0.244 nan 8.190 nan 0.000 0.471 163 H N 0.378 119.505 119.070 0.096 0.000 2.525 163 H HA 0.231 4.787 4.556 -0.000 0.000 0.275 163 H C 2.064 177.446 175.328 0.090 0.000 0.984 163 H CA 1.312 57.416 56.048 0.093 0.000 1.264 163 H CB 0.398 30.209 29.762 0.082 0.000 1.432 163 H HN 0.423 nan 8.280 nan 0.000 0.549 164 A N 0.317 123.170 122.820 0.055 0.000 1.978 164 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 164 A C 1.978 179.543 177.584 -0.033 0.000 1.170 164 A CA 1.895 53.933 52.037 0.002 0.000 0.636 164 A CB -0.602 18.440 19.000 0.070 0.000 0.810 164 A HN 0.565 nan 8.150 nan 0.000 0.448 165 D N -1.018 119.394 120.400 0.021 0.000 2.392 165 D HA 0.007 4.647 4.640 -0.000 0.000 0.228 165 D C 1.324 177.615 176.300 -0.015 0.000 1.003 165 D CA 0.680 54.706 54.000 0.043 0.000 0.917 165 D CB -0.140 40.731 40.800 0.119 0.000 0.890 165 D HN 0.553 nan 8.370 nan 0.000 0.532 166 I N -0.657 119.838 120.570 -0.126 0.000 3.790 166 I HA -0.000 4.170 4.170 -0.000 0.000 0.305 166 I C 1.108 177.132 176.117 -0.155 0.000 1.253 166 I CA 0.004 61.224 61.300 -0.133 0.000 1.355 166 I CB 0.269 38.165 38.000 -0.173 0.000 1.137 166 I HN -0.173 nan 8.210 nan 0.000 0.435 167 D N 1.095 121.366 120.400 -0.216 0.000 2.269 167 D HA -0.110 4.530 4.640 -0.000 0.000 0.208 167 D C 2.093 178.361 176.300 -0.053 0.000 0.963 167 D CA 0.757 54.688 54.000 -0.114 0.000 0.864 167 D CB -0.076 40.673 40.800 -0.085 0.000 0.936 167 D HN 0.191 nan 8.370 nan 0.000 0.505 168 R N 0.392 120.862 120.500 -0.049 0.000 2.075 168 R HA 0.068 4.408 4.340 -0.000 0.000 0.226 168 R C 1.815 178.099 176.300 -0.027 0.000 1.114 168 R CA 1.054 57.138 56.100 -0.027 0.000 0.972 168 R CB 0.051 30.338 30.300 -0.021 0.000 0.869 168 R HN 0.064 nan 8.270 nan 0.000 0.437 169 A N 0.100 122.903 122.820 -0.029 0.000 2.208 169 A HA -0.041 4.279 4.320 -0.000 0.000 0.209 169 A C 0.915 178.490 177.584 -0.016 0.000 1.161 169 A CA 0.430 52.456 52.037 -0.019 0.000 0.782 169 A CB 0.031 19.026 19.000 -0.008 0.000 0.816 169 A HN 0.252 nan 8.150 nan 0.000 0.477 170 D N 1.267 121.654 120.400 -0.021 0.000 3.032 170 D HA 0.100 4.740 4.640 -0.000 0.000 0.241 170 D C -0.742 175.553 176.300 -0.008 0.000 1.196 170 D CA 0.362 54.353 54.000 -0.014 0.000 0.927 170 D CB -0.312 40.481 40.800 -0.012 0.000 1.129 170 D HN 0.516 nan 8.370 nan 0.000 0.458 171 E N 0.478 120.675 120.200 -0.005 0.000 2.448 171 E HA 0.073 4.423 4.350 -0.000 0.000 0.288 171 E C -0.382 176.227 176.600 0.015 0.000 0.936 171 E CA -0.516 55.886 56.400 0.005 0.000 0.809 171 E CB 1.244 30.948 29.700 0.006 0.000 1.408 171 E HN 0.126 nan 8.360 nan 0.000 0.393 172 T N 0.197 114.764 114.554 0.021 0.000 2.913 172 T HA 0.274 4.624 4.350 -0.000 0.000 0.297 172 T C 0.080 174.843 174.700 0.105 0.000 1.029 172 T CA -0.606 61.529 62.100 0.059 0.000 1.104 172 T CB 1.659 70.548 68.868 0.036 0.000 0.964 172 T HN 0.265 nan 8.240 nan 0.000 0.532 173 K N 2.793 123.266 120.400 0.121 0.000 2.244 173 K HA 0.441 4.761 4.320 -0.000 0.000 0.260 173 K C -0.810 175.848 176.600 0.097 0.000 0.951 173 K CA -0.891 55.449 56.287 0.089 0.000 0.826 173 K CB 1.085 33.613 32.500 0.045 0.000 1.108 173 K HN 0.706 nan 8.250 nan 0.000 0.433 174 I N 5.086 125.679 120.570 0.038 0.000 2.308 174 I HA 0.088 4.258 4.170 -0.000 0.000 0.293 174 I C 0.173 176.245 176.117 -0.075 0.000 1.078 174 I CA -0.359 60.889 61.300 -0.086 0.000 1.292 174 I CB 0.729 38.653 38.000 -0.127 0.000 1.423 174 I HN 0.478 nan 8.210 nan 0.000 0.493 175 K N 5.044 125.395 120.400 -0.082 0.000 2.484 175 K HA 0.229 4.549 4.320 -0.000 0.000 0.280 175 K C 0.252 176.815 176.600 -0.062 0.000 1.013 175 K CA -0.271 55.982 56.287 -0.057 0.000 1.029 175 K CB 0.611 33.082 32.500 -0.049 0.000 0.902 175 K HN 0.686 nan 8.250 nan 0.000 0.481 176 A N 2.708 125.504 122.820 -0.041 0.000 2.409 176 A HA 0.566 4.886 4.320 -0.000 0.000 0.262 176 A C 0.576 178.138 177.584 -0.037 0.000 1.113 176 A CA 0.580 52.595 52.037 -0.037 0.000 0.790 176 A CB -0.037 18.947 19.000 -0.026 0.000 1.046 176 A HN 0.853 nan 8.150 nan 0.000 0.496 177 G N 1.127 109.904 108.800 -0.038 0.000 2.541 177 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.686 177 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.686 177 G C 0.094 174.969 174.900 -0.042 0.000 1.286 177 G CA -0.071 45.008 45.100 -0.035 0.000 0.894 177 G HN 0.774 nan 8.290 nan 0.000 0.575 178 Q N -0.016 119.763 119.800 -0.036 0.000 2.561 178 Q HA 0.040 4.380 4.340 -0.000 0.000 0.217 178 Q C 2.473 178.448 176.000 -0.043 0.000 0.980 178 Q CA 0.974 56.754 55.803 -0.038 0.000 0.927 178 Q CB -0.180 28.540 28.738 -0.030 0.000 0.980 178 Q HN 0.955 nan 8.270 nan 0.000 0.525 179 G N 0.619 109.392 108.800 -0.045 0.000 2.462 179 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.220 179 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.220 179 G C 1.414 176.283 174.900 -0.051 0.000 1.121 179 G CA 1.017 46.090 45.100 -0.046 0.000 0.758 179 G HN 0.414 nan 8.290 nan 0.000 0.559 180 S N 1.093 116.754 115.700 -0.066 0.000 2.356 180 S HA 0.053 4.523 4.470 -0.000 0.000 0.223 180 S C 2.671 177.236 174.600 -0.058 0.000 1.032 180 S CA 1.626 59.776 58.200 -0.083 0.000 1.005 180 S CB -0.471 62.663 63.200 -0.108 0.000 0.867 180 S HN 0.566 nan 8.310 nan 0.000 0.449 181 A N 1.390 124.182 122.820 -0.046 0.000 2.125 181 A HA 0.048 4.368 4.320 -0.000 0.000 0.219 181 A C 2.175 179.743 177.584 -0.027 0.000 1.156 181 A CA 0.990 53.007 52.037 -0.033 0.000 0.671 181 A CB -0.426 18.556 19.000 -0.029 0.000 0.794 181 A HN 0.686 nan 8.150 nan 0.000 0.459 182 R N -1.549 118.932 120.500 -0.031 0.000 2.334 182 R HA 0.263 4.603 4.340 -0.000 0.000 0.216 182 R C 0.998 177.286 176.300 -0.019 0.000 0.905 182 R CA 0.526 56.609 56.100 -0.028 0.000 1.064 182 R CB 0.167 30.445 30.300 -0.037 0.000 1.046 182 R HN 0.628 nan 8.270 nan 0.000 0.508 183 G N 1.948 110.739 108.800 -0.016 0.000 2.138 183 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.193 183 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.193 183 G C 0.265 175.170 174.900 0.009 0.000 0.998 183 G CA -0.464 44.637 45.100 0.002 0.000 0.668 183 G HN 0.320 nan 8.290 nan 0.000 0.516 184 R N -0.118 120.375 120.500 -0.012 0.000 2.748 184 R HA 0.335 4.675 4.340 -0.000 0.000 0.395 184 R C 1.617 177.894 176.300 -0.038 0.000 1.128 184 R CA 0.040 56.136 56.100 -0.006 0.000 1.042 184 R CB 0.481 30.772 30.300 -0.016 0.000 1.392 184 R HN 0.317 nan 8.270 nan 0.000 0.582 185 K N 0.722 121.071 120.400 -0.085 0.000 2.009 185 K HA -0.118 4.202 4.320 -0.000 0.000 0.210 185 K C -0.111 176.302 176.600 -0.312 0.000 1.049 185 K CA 1.536 57.661 56.287 -0.270 0.000 0.929 185 K CB 0.067 32.284 32.500 -0.471 0.000 0.714 185 K HN 0.091 nan 8.250 nan 0.000 0.440 186 Y N -0.448 119.847 120.300 -0.008 0.000 2.458 186 Y HA 0.367 4.917 4.550 -0.000 0.000 0.322 186 Y C 0.047 175.942 175.900 -0.008 0.000 1.259 186 Y CA -0.847 57.249 58.100 -0.007 0.000 1.302 186 Y CB 1.192 39.649 38.460 -0.006 0.000 1.314 186 Y HN 0.094 nan 8.280 nan 0.000 0.509 187 R N 0.920 121.528 120.500 0.180 0.000 2.634 187 R HA 0.620 4.960 4.340 -0.000 0.000 0.263 187 R C -1.978 174.363 176.300 0.068 0.000 1.060 187 R CA -0.959 55.193 56.100 0.088 0.000 0.898 187 R CB 1.527 31.856 30.300 0.047 0.000 1.253 187 R HN 0.866 nan 8.270 nan 0.000 0.461 188 R N 1.913 122.435 120.500 0.038 0.000 2.739 188 R HA 0.666 5.006 4.340 -0.000 0.000 0.271 188 R C -2.615 173.687 176.300 0.004 0.000 1.010 188 R CA -1.966 54.146 56.100 0.020 0.000 0.897 188 R CB 1.414 31.721 30.300 0.013 0.000 1.236 188 R HN 0.504 nan 8.270 nan 0.000 0.466 189 P HA 0.078 nan 4.420 nan 0.000 0.272 189 P C -1.021 176.264 177.300 -0.024 0.000 1.248 189 P CA -0.199 62.882 63.100 -0.031 0.000 0.799 189 P CB 0.423 32.095 31.700 -0.047 0.000 0.997 190 A N 0.562 123.357 122.820 -0.043 0.000 2.305 190 A HA 0.575 4.895 4.320 -0.000 0.000 0.322 190 A C 0.584 178.167 177.584 -0.001 0.000 1.187 190 A CA -0.007 52.026 52.037 -0.007 0.000 0.825 190 A CB 0.387 19.389 19.000 0.003 0.000 1.164 190 A HN 0.554 nan 8.150 nan 0.000 0.498 191 S N 2.679 118.419 115.700 0.067 0.000 3.617 191 S HA 0.641 5.111 4.470 -0.000 0.000 0.220 191 S C 0.237 174.932 174.600 0.158 0.000 1.040 191 S CA -0.510 57.762 58.200 0.120 0.000 1.454 191 S CB -0.489 62.763 63.200 0.086 0.000 1.045 191 S HN 0.576 nan 8.310 nan 0.000 0.658 192 I N 1.930 122.550 120.570 0.084 0.000 2.575 192 I HA 0.307 4.477 4.170 -0.000 0.000 0.285 192 I C -0.465 175.608 176.117 -0.074 0.000 1.085 192 I CA -0.404 60.837 61.300 -0.098 0.000 1.403 192 I CB 0.888 38.759 38.000 -0.215 0.000 1.409 192 I HN 0.433 nan 8.210 nan 0.000 0.557 193 L N 7.053 128.124 121.223 -0.254 0.000 2.325 193 L HA 0.549 4.889 4.340 -0.000 0.000 0.278 193 L C -1.348 175.293 176.870 -0.383 0.000 1.023 193 L CA 0.136 54.886 54.840 -0.150 0.000 0.811 193 L CB 1.072 43.027 42.059 -0.174 0.000 1.249 193 L HN 0.243 nan 8.230 nan 0.000 0.431 194 F N 4.609 124.482 119.950 -0.129 0.000 2.427 194 F HA 0.495 5.022 4.527 -0.000 0.000 0.348 194 F C -0.322 175.388 175.800 -0.150 0.000 1.125 194 F CA -0.779 57.144 58.000 -0.128 0.000 0.989 194 F CB 1.804 40.832 39.000 0.047 0.000 1.165 194 F HN 0.070 nan 8.300 nan 0.000 0.442 195 V N 3.462 123.275 119.914 -0.169 0.000 2.294 195 V HA 0.343 4.463 4.120 -0.000 0.000 0.272 195 V C 0.350 176.457 176.094 0.021 0.000 1.027 195 V CA -0.639 61.567 62.300 -0.157 0.000 0.823 195 V CB 0.614 32.154 31.823 -0.472 0.000 1.030 195 V HN 0.900 nan 8.190 nan 0.000 0.457 196 T N 1.313 115.931 114.554 0.108 0.000 2.924 196 T HA 0.379 4.729 4.350 -0.000 0.000 0.301 196 T C 1.025 175.795 174.700 0.117 0.000 1.120 196 T CA 0.283 62.477 62.100 0.156 0.000 0.940 196 T CB 1.625 70.600 68.868 0.179 0.000 1.591 196 T HN 0.435 nan 8.240 nan 0.000 0.578 197 S N -1.389 114.377 115.700 0.109 0.000 2.830 197 S HA 0.120 4.590 4.470 -0.000 0.000 0.249 197 S C 1.181 175.820 174.600 0.065 0.000 1.084 197 S CA 0.080 58.333 58.200 0.087 0.000 0.852 197 S CB -0.244 63.010 63.200 0.089 0.000 0.802 197 S HN 0.653 nan 8.310 nan 0.000 0.481 198 D N 1.234 121.671 120.400 0.061 0.000 2.197 198 D HA 0.224 4.864 4.640 -0.000 0.000 0.212 198 D C 0.192 176.513 176.300 0.035 0.000 0.963 198 D CA 0.899 54.924 54.000 0.043 0.000 0.864 198 D CB 0.243 41.065 40.800 0.037 0.000 1.009 198 D HN 0.519 nan 8.370 nan 0.000 0.479 199 E N -0.425 119.797 120.200 0.037 0.000 2.372 199 E HA 0.331 4.681 4.350 -0.000 0.000 0.279 199 E C -2.755 173.864 176.600 0.031 0.000 0.946 199 E CA -1.927 54.488 56.400 0.025 0.000 0.769 199 E CB 2.923 32.629 29.700 0.009 0.000 1.230 199 E HN -0.225 nan 8.360 nan 0.000 0.442 200 P HA -0.052 nan 4.420 nan 0.000 0.262 200 P C -0.404 176.896 177.300 -0.000 0.000 1.199 200 P CA 0.191 63.307 63.100 0.026 0.000 0.763 200 P CB 0.478 32.186 31.700 0.013 0.000 0.790 201 S N 2.962 118.668 115.700 0.009 0.000 2.711 201 S HA -0.027 4.443 4.470 -0.000 0.000 0.335 201 S C 1.513 176.034 174.600 -0.132 0.000 1.175 201 S CA 0.289 58.439 58.200 -0.084 0.000 1.372 201 S CB -0.946 62.196 63.200 -0.096 0.000 1.337 201 S HN 0.557 nan 8.310 nan 0.000 0.572 202 T N 2.785 117.271 114.554 -0.113 0.000 2.897 202 T HA -0.123 4.227 4.350 -0.000 0.000 0.271 202 T C 1.845 176.463 174.700 -0.138 0.000 1.084 202 T CA 1.063 63.101 62.100 -0.103 0.000 1.123 202 T CB -0.389 68.431 68.868 -0.080 0.000 0.865 202 T HN 0.664 nan 8.240 nan 0.000 0.496 203 A N 1.280 123.983 122.820 -0.195 0.000 1.968 203 A HA 0.556 4.876 4.320 -0.000 0.000 0.217 203 A C 2.614 180.051 177.584 -0.245 0.000 1.169 203 A CA 1.251 53.157 52.037 -0.219 0.000 0.638 203 A CB -0.878 17.952 19.000 -0.283 0.000 0.812 203 A HN 0.695 nan 8.150 nan 0.000 0.446 204 A N 0.279 122.898 122.820 -0.336 0.000 2.115 204 A HA 0.100 4.420 4.320 -0.000 0.000 0.211 204 A C 2.070 179.459 177.584 -0.325 0.000 1.169 204 A CA 0.787 52.545 52.037 -0.465 0.000 0.787 204 A CB -0.374 18.008 19.000 -1.031 0.000 0.858 204 A HN 0.630 nan 8.150 nan 0.000 0.474 205 R N 0.332 120.706 120.500 -0.210 0.000 2.119 205 R HA -0.217 4.123 4.340 -0.000 0.000 0.246 205 R C 1.339 177.598 176.300 -0.068 0.000 1.146 205 R CA 2.171 58.208 56.100 -0.106 0.000 0.962 205 R CB -0.752 29.506 30.300 -0.070 0.000 0.863 205 R HN 0.361 nan 8.270 nan 0.000 0.442 206 N N 0.276 118.933 118.700 -0.072 0.000 2.515 206 N HA 0.082 4.822 4.740 -0.000 0.000 0.191 206 N C -0.327 175.167 175.510 -0.027 0.000 1.182 206 N CA 0.041 53.065 53.050 -0.043 0.000 0.879 206 N CB 0.032 38.494 38.487 -0.043 0.000 0.984 206 N HN 0.197 nan 8.380 nan 0.000 0.453 207 L N 0.878 122.086 121.223 -0.025 0.000 2.456 207 L HA 0.195 4.535 4.340 -0.000 0.000 0.272 207 L C 0.656 177.543 176.870 0.028 0.000 1.189 207 L CA -0.794 54.056 54.840 0.016 0.000 0.846 207 L CB 0.455 42.542 42.059 0.047 0.000 1.111 207 L HN 0.069 nan 8.230 nan 0.000 0.475 208 A N 3.053 125.888 122.820 0.024 0.000 2.550 208 A HA 0.314 4.634 4.320 -0.000 0.000 0.263 208 A C 1.382 178.981 177.584 0.025 0.000 1.065 208 A CA 0.645 52.690 52.037 0.013 0.000 0.786 208 A CB -0.813 18.187 19.000 0.001 0.000 0.985 208 A HN 1.178 nan 8.150 nan 0.000 0.518 209 G N 1.236 110.050 108.800 0.023 0.000 2.189 209 G HA2 0.079 4.039 3.960 -0.000 0.000 0.267 209 G HA3 0.079 4.039 3.960 -0.000 0.000 0.267 209 G C 0.602 175.539 174.900 0.063 0.000 0.975 209 G CA 0.675 45.794 45.100 0.032 0.000 0.644 209 G HN 2.247 nan 8.290 nan 0.000 0.537 210 A N -0.071 122.801 122.820 0.088 0.000 2.354 210 A HA 0.597 4.917 4.320 -0.000 0.000 0.269 210 A C -0.013 177.642 177.584 0.119 0.000 1.109 210 A CA 0.028 52.158 52.037 0.154 0.000 0.800 210 A CB 0.548 19.690 19.000 0.237 0.000 1.045 210 A HN 0.276 nan 8.150 nan 0.000 0.489 211 D N 0.876 121.363 120.400 0.145 0.000 2.498 211 D HA 0.468 5.108 4.640 -0.000 0.000 0.247 211 D C -0.810 175.577 176.300 0.145 0.000 1.070 211 D CA -0.046 54.012 54.000 0.098 0.000 0.842 211 D CB 2.164 42.997 40.800 0.055 0.000 1.361 211 D HN 0.457 nan 8.370 nan 0.000 0.484 212 V N -1.050 118.925 119.914 0.101 0.000 2.555 212 V HA 0.977 5.097 4.120 -0.000 0.000 0.302 212 V C -0.383 175.746 176.094 0.058 0.000 1.038 212 V CA -0.521 61.849 62.300 0.117 0.000 0.887 212 V CB 1.278 33.147 31.823 0.077 0.000 0.991 212 V HN 0.683 nan 8.190 nan 0.000 0.434 213 A N 3.006 125.854 122.820 0.045 0.000 2.504 213 A HA 0.971 5.291 4.320 -0.000 0.000 0.285 213 A C -0.249 177.348 177.584 0.021 0.000 1.261 213 A CA -0.722 51.323 52.037 0.014 0.000 0.741 213 A CB 1.917 20.906 19.000 -0.019 0.000 1.327 213 A HN 0.924 nan 8.150 nan 0.000 0.441 214 T N 0.337 114.903 114.554 0.019 0.000 2.861 214 T HA 0.525 4.875 4.350 -0.000 0.000 0.287 214 T C 1.215 175.940 174.700 0.042 0.000 1.003 214 T CA 0.298 62.420 62.100 0.037 0.000 0.977 214 T CB 1.582 70.474 68.868 0.040 0.000 0.996 214 T HN 1.373 nan 8.240 nan 0.000 0.448 215 A N 2.412 125.275 122.820 0.071 0.000 2.009 215 A HA -0.169 4.151 4.320 -0.000 0.000 0.222 215 A C 2.358 179.985 177.584 0.072 0.000 1.175 215 A CA 2.680 54.777 52.037 0.100 0.000 0.651 215 A CB -0.965 18.117 19.000 0.136 0.000 0.815 215 A HN 0.911 nan 8.150 nan 0.000 0.459 216 S N 0.008 115.740 115.700 0.054 0.000 2.406 216 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 216 S C 1.321 175.939 174.600 0.030 0.000 1.020 216 S CA 1.210 59.434 58.200 0.040 0.000 0.965 216 S CB -0.272 62.949 63.200 0.034 0.000 0.798 216 S HN 0.879 nan 8.310 nan 0.000 0.488 217 E N 0.356 120.571 120.200 0.026 0.000 2.759 217 E HA 0.345 4.695 4.350 -0.000 0.000 0.220 217 E C -0.113 176.494 176.600 0.011 0.000 0.974 217 E CA -0.413 55.998 56.400 0.017 0.000 1.148 217 E CB 0.341 30.049 29.700 0.014 0.000 1.059 217 E HN 0.234 nan 8.360 nan 0.000 0.493 218 V N 3.138 123.059 119.914 0.012 0.000 2.540 218 V HA 0.038 4.158 4.120 -0.000 0.000 0.297 218 V C -0.496 175.596 176.094 -0.004 0.000 1.024 218 V CA 0.204 62.502 62.300 -0.003 0.000 1.105 218 V CB -0.280 31.533 31.823 -0.016 0.000 0.938 218 V HN 0.538 nan 8.190 nan 0.000 0.482 219 N N 3.578 122.273 118.700 -0.009 0.000 2.518 219 N HA 0.424 5.164 4.740 -0.000 0.000 0.284 219 N C 0.720 176.221 175.510 -0.015 0.000 1.230 219 N CA -0.127 52.917 53.050 -0.010 0.000 0.941 219 N CB 0.767 39.251 38.487 -0.005 0.000 1.219 219 N HN 0.409 nan 8.380 nan 0.000 0.560 220 T N -0.410 114.135 114.554 -0.015 0.000 2.699 220 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 220 T C 1.094 175.787 174.700 -0.012 0.000 1.036 220 T CA 1.666 63.756 62.100 -0.016 0.000 1.147 220 T CB -0.417 68.443 68.868 -0.014 0.000 0.862 220 T HN 0.552 nan 8.240 nan 0.000 0.446 221 E N 0.718 120.914 120.200 -0.008 0.000 2.110 221 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 221 E C 2.063 178.660 176.600 -0.005 0.000 0.988 221 E CA 1.032 57.429 56.400 -0.004 0.000 0.804 221 E CB -0.117 29.583 29.700 -0.001 0.000 0.745 221 E HN 0.525 nan 8.360 nan 0.000 0.458 222 D N 0.621 121.014 120.400 -0.012 0.000 2.084 222 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 222 D C 2.025 178.305 176.300 -0.034 0.000 0.990 222 D CA 0.846 54.833 54.000 -0.022 0.000 0.826 222 D CB -0.021 40.759 40.800 -0.033 0.000 0.971 222 D HN 0.092 nan 8.370 nan 0.000 0.453 223 L N 0.428 121.629 121.223 -0.035 0.000 2.027 223 L HA -0.021 4.319 4.340 -0.000 0.000 0.206 223 L C 1.257 178.115 176.870 -0.019 0.000 1.074 223 L CA 1.000 55.818 54.840 -0.037 0.000 0.745 223 L CB -1.122 40.918 42.059 -0.031 0.000 0.898 223 L HN -0.107 nan 8.230 nan 0.000 0.433 224 A N 0.892 123.707 122.820 -0.008 0.000 2.842 224 A HA 0.496 4.816 4.320 -0.000 0.000 0.339 224 A C -2.355 175.235 177.584 0.010 0.000 1.177 224 A CA -1.169 50.872 52.037 0.007 0.000 0.797 224 A CB 0.022 19.023 19.000 0.002 0.000 1.094 224 A HN -0.021 nan 8.150 nan 0.000 0.474 225 P HA 0.164 nan 4.420 nan 0.000 0.263 225 P C 1.039 178.345 177.300 0.009 0.000 1.195 225 P CA 1.830 64.938 63.100 0.014 0.000 0.762 225 P CB 0.903 32.615 31.700 0.020 0.000 0.799 226 G N 3.014 111.817 108.800 0.005 0.000 2.162 226 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.260 226 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.260 226 G C 0.817 175.719 174.900 0.003 0.000 0.976 226 G CA 0.382 45.484 45.100 0.003 0.000 0.655 226 G HN 1.052 nan 8.290 nan 0.000 0.533 227 G N -1.607 107.196 108.800 0.004 0.000 2.157 227 G HA2 0.231 4.191 3.960 -0.000 0.000 0.248 227 G HA3 0.231 4.191 3.960 -0.000 0.000 0.248 227 G C 0.563 175.467 174.900 0.006 0.000 0.979 227 G CA 1.128 46.230 45.100 0.003 0.000 0.650 227 G HN 2.300 nan 8.290 nan 0.000 0.529 228 A N 0.935 123.762 122.820 0.011 0.000 2.260 228 A HA 0.755 5.075 4.320 -0.000 0.000 0.312 228 A C -1.849 175.751 177.584 0.027 0.000 1.321 228 A CA -1.306 50.742 52.037 0.018 0.000 0.928 228 A CB 0.810 19.820 19.000 0.018 0.000 1.158 228 A HN 0.144 nan 8.150 nan 0.000 0.542 229 P HA 0.362 nan 4.420 nan 0.000 0.271 229 P C 0.717 178.036 177.300 0.032 0.000 1.218 229 P CA 1.234 64.345 63.100 0.019 0.000 0.780 229 P CB 0.780 32.486 31.700 0.011 0.000 0.901 230 G N 1.017 109.825 108.800 0.014 0.000 2.520 230 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.264 230 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.264 230 G C -0.136 174.739 174.900 -0.042 0.000 1.140 230 G CA -0.605 44.493 45.100 -0.004 0.000 1.012 230 G HN 0.689 nan 8.290 nan 0.000 0.511 231 R N 0.083 120.533 120.500 -0.082 0.000 2.390 231 R HA 0.504 4.844 4.340 -0.000 0.000 0.291 231 R C 0.697 176.648 176.300 -0.582 0.000 1.070 231 R CA -0.988 54.982 56.100 -0.216 0.000 1.014 231 R CB 0.363 30.625 30.300 -0.064 0.000 1.007 231 R HN 0.436 nan 8.270 nan 0.000 0.466 232 L N 4.785 125.221 121.223 -1.310 0.000 2.638 232 L HA 0.114 4.454 4.340 -0.000 0.000 0.273 232 L C -0.944 175.587 176.870 -0.564 0.000 1.147 232 L CA 1.213 55.503 54.840 -0.915 0.000 0.941 232 L CB 0.253 41.729 42.059 -0.972 0.000 1.251 232 L HN 0.664 nan 8.230 nan 0.000 0.479 233 T N 3.762 118.067 114.554 -0.415 0.000 2.950 233 T HA 0.623 4.973 4.350 -0.000 0.000 0.288 233 T C -0.858 173.619 174.700 -0.371 0.000 1.035 233 T CA -0.518 61.348 62.100 -0.390 0.000 1.028 233 T CB 2.107 70.803 68.868 -0.286 0.000 1.109 233 T HN 0.427 nan 8.240 nan 0.000 0.514 234 V N 2.945 122.553 119.914 -0.509 0.000 2.462 234 V HA 0.596 4.716 4.120 -0.000 0.000 0.288 234 V C -1.571 174.325 176.094 -0.330 0.000 1.020 234 V CA -0.715 61.337 62.300 -0.413 0.000 0.857 234 V CB -0.105 31.334 31.823 -0.640 0.000 1.013 234 V HN 0.732 nan 8.190 nan 0.000 0.431 235 F N 3.272 123.083 119.950 -0.231 0.000 2.348 235 F HA 0.688 5.215 4.527 0.000 0.000 0.308 235 F C 1.066 176.778 175.800 -0.148 0.000 1.175 235 F CA -0.213 57.707 58.000 -0.134 0.000 1.080 235 F CB 1.259 40.213 39.000 -0.077 0.000 1.341 235 F HN 0.411 nan 8.300 nan 0.000 0.518 236 T N -0.627 114.036 114.554 0.181 0.000 2.912 236 T HA 0.183 4.533 4.350 -0.000 0.000 0.288 236 T C 0.857 175.619 174.700 0.104 0.000 1.030 236 T CA -0.472 61.690 62.100 0.103 0.000 1.020 236 T CB 1.458 70.413 68.868 0.145 0.000 1.056 236 T HN 0.714 nan 8.240 nan 0.000 0.480 237 E N 1.898 122.137 120.200 0.065 0.000 2.065 237 E HA -0.153 4.197 4.350 -0.000 0.000 0.201 237 E C 1.857 178.485 176.600 0.047 0.000 1.016 237 E CA 2.263 58.685 56.400 0.036 0.000 0.818 237 E CB -0.191 29.529 29.700 0.034 0.000 0.749 237 E HN 0.553 nan 8.360 nan 0.000 0.453 238 S N -0.080 115.661 115.700 0.068 0.000 2.419 238 S HA -0.132 4.338 4.470 -0.000 0.000 0.233 238 S C 1.815 176.470 174.600 0.092 0.000 1.016 238 S CA 0.836 59.077 58.200 0.069 0.000 0.974 238 S CB -0.235 63.007 63.200 0.070 0.000 0.786 238 S HN 0.521 nan 8.310 nan 0.000 0.492 239 A N 1.860 124.760 122.820 0.135 0.000 1.840 239 A HA 0.068 4.388 4.320 -0.000 0.000 0.214 239 A C 2.016 179.730 177.584 0.217 0.000 1.198 239 A CA 0.834 52.994 52.037 0.205 0.000 0.608 239 A CB -0.897 18.269 19.000 0.277 0.000 0.839 239 A HN 0.396 nan 8.150 nan 0.000 0.443 240 L N -0.179 121.134 121.223 0.149 0.000 2.064 240 L HA -0.278 4.062 4.340 -0.000 0.000 0.216 240 L C 2.620 179.467 176.870 -0.038 0.000 1.077 240 L CA 2.736 57.515 54.840 -0.102 0.000 0.766 240 L CB -1.257 40.671 42.059 -0.218 0.000 0.890 240 L HN 0.454 nan 8.230 nan 0.000 0.435 241 A N -1.267 121.558 122.820 0.008 0.000 1.935 241 A HA -0.170 4.150 4.320 -0.000 0.000 0.214 241 A C 2.235 179.850 177.584 0.051 0.000 1.178 241 A CA 1.018 53.065 52.037 0.018 0.000 0.640 241 A CB -0.386 18.620 19.000 0.010 0.000 0.825 241 A HN 0.532 nan 8.150 nan 0.000 0.447 242 E N -0.237 120.007 120.200 0.072 0.000 2.150 242 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 242 E C 1.584 178.238 176.600 0.091 0.000 0.985 242 E CA 1.073 57.518 56.400 0.076 0.000 0.814 242 E CB -0.057 29.692 29.700 0.081 0.000 0.752 242 E HN 0.244 nan 8.360 nan 0.000 0.466 243 V N 0.764 120.758 119.914 0.134 0.000 2.913 243 V HA -0.167 3.953 4.120 -0.000 0.000 0.260 243 V C 2.114 178.270 176.094 0.103 0.000 1.098 243 V CA 1.343 63.735 62.300 0.153 0.000 1.121 243 V CB -0.329 31.674 31.823 0.301 0.000 0.714 243 V HN 0.438 nan 8.190 nan 0.000 0.487 244 A N -0.718 122.161 122.820 0.099 0.000 2.019 244 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 244 A C 1.861 179.469 177.584 0.040 0.000 1.164 244 A CA 1.478 53.562 52.037 0.079 0.000 0.644 244 A CB -0.240 18.801 19.000 0.067 0.000 0.805 244 A HN 0.630 nan 8.150 nan 0.000 0.449 245 E N -0.330 119.891 120.200 0.035 0.000 2.496 245 E HA 0.093 4.443 4.350 -0.000 0.000 0.202 245 E C 0.016 176.624 176.600 0.014 0.000 1.021 245 E CA -0.443 55.970 56.400 0.021 0.000 1.015 245 E CB 0.335 30.048 29.700 0.021 0.000 1.102 245 E HN 0.338 nan 8.360 nan 0.000 0.452 246 R N 0.000 120.506 120.500 0.010 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.102 56.100 0.003 0.000 0.921 246 R CB 0.000 30.301 30.300 0.001 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535