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 3ccu_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 0.000 176.264 176.300 -0.060 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 2 Q N 1.166 120.930 119.800 -0.060 0.000 2.274 2 Q HA 0.848 5.188 4.340 -0.000 0.000 0.260 2 Q C -1.205 174.741 176.000 -0.090 0.000 0.974 2 Q CA -0.650 55.110 55.803 -0.071 0.000 0.876 2 Q CB 1.822 30.527 28.738 -0.054 0.000 1.297 2 Q HN 0.657 nan 8.270 nan 0.000 0.446 3 A N 1.692 124.448 122.820 -0.106 0.000 2.332 3 A HA 0.609 4.929 4.320 -0.000 0.000 0.300 3 A C -0.624 176.909 177.584 -0.086 0.000 1.153 3 A CA -0.830 51.139 52.037 -0.113 0.000 0.764 3 A CB 0.918 19.805 19.000 -0.188 0.000 1.174 3 A HN 0.695 nan 8.150 nan 0.000 0.467 4 T N 3.703 118.221 114.554 -0.060 0.000 2.799 4 T HA 0.302 4.652 4.350 -0.000 0.000 0.296 4 T C 0.420 175.040 174.700 -0.132 0.000 0.947 4 T CA 0.652 62.674 62.100 -0.130 0.000 1.141 4 T CB -0.375 68.393 68.868 -0.166 0.000 0.891 4 T HN 0.428 nan 8.240 nan 0.000 0.533 5 I N 3.334 123.795 120.570 -0.182 0.000 2.472 5 I HA 0.319 4.489 4.170 -0.000 0.000 0.290 5 I C -0.471 175.512 176.117 -0.222 0.000 1.016 5 I CA -0.634 60.610 61.300 -0.093 0.000 1.348 5 I CB 0.653 38.617 38.000 -0.059 0.000 1.417 5 I HN 0.559 nan 8.210 nan 0.000 0.521 6 Y N 2.682 122.976 120.300 -0.011 0.000 2.409 6 Y HA 0.262 4.812 4.550 -0.000 0.000 0.343 6 Y C -0.062 175.849 175.900 0.019 0.000 0.973 6 Y CA -1.094 57.007 58.100 0.002 0.000 1.064 6 Y CB 1.413 39.871 38.460 -0.003 0.000 1.207 6 Y HN 0.615 nan 8.280 nan 0.000 0.452 7 D N 0.528 121.029 120.400 0.168 0.000 2.387 7 D HA 0.175 4.815 4.640 -0.000 0.000 0.251 7 D C 0.597 176.985 176.300 0.146 0.000 1.141 7 D CA -0.539 53.536 54.000 0.125 0.000 0.987 7 D CB 0.887 41.734 40.800 0.078 0.000 1.116 7 D HN 0.530 nan 8.370 nan 0.000 0.491 8 L N -0.341 120.959 121.223 0.128 0.000 2.651 8 L HA -0.077 4.263 4.340 -0.000 0.000 0.236 8 L C 0.704 177.637 176.870 0.104 0.000 1.173 8 L CA 0.883 55.802 54.840 0.131 0.000 0.843 8 L CB -0.497 41.633 42.059 0.117 0.000 0.964 8 L HN 0.462 nan 8.230 nan 0.000 0.454 9 D N -0.337 120.120 120.400 0.096 0.000 2.379 9 D HA 0.107 4.747 4.640 -0.000 0.000 0.208 9 D C 1.575 177.930 176.300 0.092 0.000 1.065 9 D CA 0.940 54.987 54.000 0.078 0.000 0.848 9 D CB 1.001 41.839 40.800 0.062 0.000 0.949 9 D HN 0.328 nan 8.370 nan 0.000 0.509 10 G N 1.507 110.386 108.800 0.132 0.000 2.141 10 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.242 10 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.242 10 G C 0.159 175.226 174.900 0.279 0.000 0.982 10 G CA -0.376 44.821 45.100 0.162 0.000 0.662 10 G HN 0.167 nan 8.290 nan 0.000 0.527 11 N N 1.028 119.859 118.700 0.219 0.000 2.492 11 N HA 0.529 5.269 4.740 -0.000 0.000 0.289 11 N C 0.799 176.346 175.510 0.062 0.000 1.133 11 N CA 0.406 53.546 53.050 0.149 0.000 0.961 11 N CB 1.159 39.687 38.487 0.069 0.000 1.186 11 N HN 0.499 nan 8.380 nan 0.000 0.493 12 T N -2.082 112.409 114.554 -0.105 0.000 2.903 12 T HA 0.038 4.388 4.350 -0.000 0.000 0.314 12 T C 0.132 174.712 174.700 -0.201 0.000 1.078 12 T CA -0.113 61.767 62.100 -0.366 0.000 1.114 12 T CB 0.796 69.483 68.868 -0.301 0.000 0.987 12 T HN 0.458 nan 8.240 nan 0.000 0.548 13 D N 0.931 121.197 120.400 -0.224 0.000 3.256 13 D HA 0.360 5.000 4.640 -0.000 0.000 0.332 13 D C 0.721 176.957 176.300 -0.107 0.000 1.327 13 D CA 0.466 54.398 54.000 -0.113 0.000 0.735 13 D CB -0.090 40.675 40.800 -0.058 0.000 1.280 13 D HN 1.195 nan 8.370 nan 0.000 0.572 14 G N 1.738 110.465 108.800 -0.122 0.000 2.482 14 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.214 14 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.214 14 G C -0.775 174.054 174.900 -0.119 0.000 1.271 14 G CA -0.000 45.042 45.100 -0.097 0.000 0.944 14 G HN 0.487 nan 8.290 nan 0.000 0.568 15 E N -2.434 117.713 120.200 -0.089 0.000 2.393 15 E HA 0.547 4.897 4.350 -0.000 0.000 0.282 15 E C -0.648 175.911 176.600 -0.069 0.000 1.096 15 E CA -0.727 55.619 56.400 -0.089 0.000 0.866 15 E CB 1.380 31.025 29.700 -0.092 0.000 1.232 15 E HN 1.898 nan 8.360 nan 0.000 0.431 16 V N -1.701 118.169 119.914 -0.073 0.000 3.155 16 V HA 0.608 4.728 4.120 -0.000 0.000 0.313 16 V C -0.800 175.247 176.094 -0.078 0.000 1.162 16 V CA -1.145 61.115 62.300 -0.066 0.000 1.048 16 V CB 1.746 33.531 31.823 -0.063 0.000 1.092 16 V HN 0.691 nan 8.190 nan 0.000 0.447 17 D N 2.055 122.416 120.400 -0.067 0.000 2.343 17 D HA 0.383 5.023 4.640 -0.000 0.000 0.255 17 D C -0.268 175.973 176.300 -0.099 0.000 1.187 17 D CA 0.171 54.130 54.000 -0.068 0.000 0.875 17 D CB 1.262 42.037 40.800 -0.042 0.000 1.136 17 D HN 0.594 nan 8.370 nan 0.000 0.469 18 L N 6.087 127.231 121.223 -0.132 0.000 2.433 18 L HA 0.228 4.568 4.340 -0.000 0.000 0.275 18 L C -2.049 174.773 176.870 -0.081 0.000 1.128 18 L CA -1.221 53.487 54.840 -0.220 0.000 0.875 18 L CB 0.101 42.000 42.059 -0.267 0.000 1.171 18 L HN 0.212 nan 8.230 nan 0.000 0.463 19 P HA -0.008 nan 4.420 nan 0.000 0.269 19 P C -0.118 177.281 177.300 0.166 0.000 1.211 19 P CA -0.127 63.035 63.100 0.104 0.000 0.781 19 P CB 0.665 32.453 31.700 0.146 0.000 0.877 20 D N 0.636 121.088 120.400 0.087 0.000 2.133 20 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 20 D C 1.835 178.166 176.300 0.053 0.000 0.997 20 D CA 1.609 55.646 54.000 0.061 0.000 0.840 20 D CB -0.814 40.001 40.800 0.026 0.000 0.947 20 D HN 0.276 nan 8.370 nan 0.000 0.452 21 V N -0.844 119.077 119.914 0.012 0.000 2.370 21 V HA -0.284 3.836 4.120 -0.000 0.000 0.252 21 V C 2.078 178.075 176.094 -0.163 0.000 1.068 21 V CA 1.480 63.711 62.300 -0.115 0.000 1.061 21 V CB -1.430 30.247 31.823 -0.243 0.000 0.656 21 V HN 0.002 nan 8.190 nan 0.000 0.455 22 F N 1.071 120.989 119.950 -0.054 0.000 2.722 22 F HA 0.083 4.610 4.527 -0.000 0.000 0.298 22 F C 2.244 178.024 175.800 -0.033 0.000 1.175 22 F CA 1.370 59.339 58.000 -0.053 0.000 1.462 22 F CB -0.464 38.483 39.000 -0.088 0.000 1.111 22 F HN 0.279 nan 8.300 nan 0.000 0.592 23 E N -1.147 119.110 120.200 0.096 0.000 2.498 23 E HA 0.062 4.412 4.350 -0.000 0.000 0.203 23 E C 0.378 176.990 176.600 0.020 0.000 1.013 23 E CA -0.058 56.376 56.400 0.057 0.000 0.927 23 E CB 0.332 30.059 29.700 0.046 0.000 1.012 23 E HN 0.050 nan 8.360 nan 0.000 0.482 24 T N 4.351 118.902 114.554 -0.006 0.000 2.902 24 T HA 0.052 4.402 4.350 -0.000 0.000 0.301 24 T C -2.252 172.442 174.700 -0.010 0.000 1.012 24 T CA -0.948 61.139 62.100 -0.021 0.000 1.151 24 T CB 0.525 69.361 68.868 -0.054 0.000 0.946 24 T HN 0.046 nan 8.240 nan 0.000 0.542 25 P HA 0.077 nan 4.420 nan 0.000 0.267 25 P C -0.183 177.116 177.300 -0.002 0.000 1.209 25 P CA -0.266 62.835 63.100 0.001 0.000 0.763 25 P CB 0.310 32.011 31.700 0.001 0.000 0.816 26 V N 5.395 125.312 119.914 0.005 0.000 2.557 26 V HA -0.051 4.069 4.120 -0.000 0.000 0.301 26 V C 1.321 177.417 176.094 0.003 0.000 1.026 26 V CA 0.826 63.130 62.300 0.005 0.000 1.137 26 V CB -0.589 31.244 31.823 0.015 0.000 0.917 26 V HN 0.542 nan 8.190 nan 0.000 0.484 27 R N 3.164 123.664 120.500 -0.000 0.000 2.585 27 R HA 0.247 4.587 4.340 -0.000 0.000 0.278 27 R C 1.350 177.651 176.300 0.001 0.000 1.663 27 R CA 0.453 56.552 56.100 -0.000 0.000 1.592 27 R CB 0.608 30.906 30.300 -0.005 0.000 1.200 27 R HN 0.867 nan 8.270 nan 0.000 0.611 28 S N 0.542 116.245 115.700 0.004 0.000 2.402 28 S HA -0.255 4.215 4.470 -0.000 0.000 0.233 28 S C 1.486 176.088 174.600 0.004 0.000 1.030 28 S CA 1.612 59.815 58.200 0.006 0.000 1.003 28 S CB -0.215 62.990 63.200 0.009 0.000 0.813 28 S HN 0.700 nan 8.310 nan 0.000 0.477 29 D N 2.086 122.488 120.400 0.002 0.000 2.117 29 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 29 D C 2.070 178.371 176.300 0.000 0.000 0.982 29 D CA 0.886 54.887 54.000 0.002 0.000 0.828 29 D CB -0.624 40.177 40.800 0.001 0.000 0.967 29 D HN 0.486 nan 8.370 nan 0.000 0.464 30 L N 0.123 121.346 121.223 -0.001 0.000 2.109 30 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 30 L C 2.852 179.720 176.870 -0.003 0.000 1.086 30 L CA 0.564 55.402 54.840 -0.003 0.000 0.760 30 L CB -0.268 41.787 42.059 -0.005 0.000 0.910 30 L HN -0.026 nan 8.230 nan 0.000 0.437 31 I N -0.069 120.500 120.570 -0.003 0.000 2.142 31 I HA -0.213 3.957 4.170 -0.000 0.000 0.240 31 I C 2.657 178.774 176.117 0.001 0.000 1.078 31 I CA 1.522 62.821 61.300 -0.002 0.000 1.343 31 I CB -0.914 37.086 38.000 0.000 0.000 1.046 31 I HN 0.265 nan 8.210 nan 0.000 0.405 32 G N 0.788 109.590 108.800 0.002 0.000 2.442 32 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.219 32 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.219 32 G C 1.711 176.613 174.900 0.002 0.000 1.141 32 G CA 1.010 46.112 45.100 0.003 0.000 0.763 32 G HN 0.331 nan 8.290 nan 0.000 0.554 33 K N 0.477 120.878 120.400 0.001 0.000 2.057 33 K HA 0.086 4.405 4.320 -0.000 0.000 0.206 33 K C 2.809 179.410 176.600 0.001 0.000 1.050 33 K CA 1.223 57.511 56.287 0.001 0.000 0.935 33 K CB -0.310 32.191 32.500 -0.000 0.000 0.715 33 K HN 0.202 nan 8.250 nan 0.000 0.439 34 A N 0.515 123.336 122.820 0.000 0.000 1.902 34 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 34 A C 2.191 179.777 177.584 0.002 0.000 1.181 34 A CA 1.566 53.603 52.037 0.000 0.000 0.623 34 A CB -0.522 18.477 19.000 -0.002 0.000 0.818 34 A HN 0.181 nan 8.150 nan 0.000 0.443 35 V N -0.319 119.596 119.914 0.002 0.000 2.453 35 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 35 V C 2.575 178.672 176.094 0.005 0.000 1.048 35 V CA 2.043 64.345 62.300 0.004 0.000 1.049 35 V CB -0.767 31.059 31.823 0.005 0.000 0.672 35 V HN 0.605 nan 8.190 nan 0.000 0.457 36 R N 0.085 120.588 120.500 0.004 0.000 2.096 36 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 36 R C 2.301 178.605 176.300 0.006 0.000 1.127 36 R CA 1.576 57.679 56.100 0.005 0.000 0.968 36 R CB -0.357 29.946 30.300 0.005 0.000 0.861 36 R HN 0.512 nan 8.270 nan 0.000 0.440 37 A N 0.476 123.300 122.820 0.005 0.000 1.873 37 A HA -0.053 4.267 4.320 -0.000 0.000 0.215 37 A C 2.304 179.892 177.584 0.007 0.000 1.186 37 A CA 1.485 53.526 52.037 0.006 0.000 0.616 37 A CB -0.701 18.302 19.000 0.004 0.000 0.823 37 A HN 0.483 nan 8.150 nan 0.000 0.442 38 A N -0.590 122.234 122.820 0.006 0.000 1.902 38 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 38 A C 2.127 179.716 177.584 0.009 0.000 1.181 38 A CA 1.708 53.749 52.037 0.007 0.000 0.623 38 A CB -0.582 18.421 19.000 0.006 0.000 0.818 38 A HN 0.660 nan 8.150 nan 0.000 0.443 39 Q N -0.803 119.002 119.800 0.008 0.000 2.079 39 Q HA -0.062 4.278 4.340 -0.000 0.000 0.200 39 Q C 2.407 178.414 176.000 0.011 0.000 0.974 39 Q CA 1.306 57.114 55.803 0.009 0.000 0.840 39 Q CB -0.336 28.407 28.738 0.008 0.000 0.898 39 Q HN 0.688 nan 8.270 nan 0.000 0.430 40 A N 1.423 124.251 122.820 0.013 0.000 1.929 40 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 40 A C 1.694 179.290 177.584 0.019 0.000 1.176 40 A CA 1.123 53.170 52.037 0.017 0.000 0.628 40 A CB -0.341 18.669 19.000 0.017 0.000 0.816 40 A HN 0.270 nan 8.150 nan 0.000 0.444 41 N N 0.279 118.988 118.700 0.015 0.000 2.443 41 N HA -0.152 4.588 4.740 -0.000 0.000 0.184 41 N C 1.505 177.024 175.510 0.016 0.000 1.037 41 N CA 1.476 54.535 53.050 0.015 0.000 0.896 41 N CB -0.316 38.177 38.487 0.011 0.000 0.959 41 N HN 0.810 nan 8.380 nan 0.000 0.442 42 R N -0.492 120.018 120.500 0.016 0.000 2.362 42 R HA 0.256 4.596 4.340 -0.000 0.000 0.227 42 R C -0.004 176.307 176.300 0.018 0.000 0.905 42 R CA -0.291 55.818 56.100 0.015 0.000 1.067 42 R CB 0.212 30.519 30.300 0.012 0.000 1.078 42 R HN -0.244 nan 8.270 nan 0.000 0.516 43 K N 2.281 122.696 120.400 0.024 0.000 2.326 43 K HA 0.108 4.428 4.320 -0.000 0.000 0.275 43 K C -0.415 176.214 176.600 0.047 0.000 1.018 43 K CA 0.108 56.414 56.287 0.031 0.000 0.962 43 K CB 0.996 33.521 32.500 0.041 0.000 0.953 43 K HN 0.193 nan 8.250 nan 0.000 0.475 44 Q N 1.556 121.388 119.800 0.053 0.000 2.235 44 Q HA 0.175 4.515 4.340 -0.000 0.000 0.250 44 Q C -0.619 175.468 176.000 0.144 0.000 0.909 44 Q CA -0.810 55.036 55.803 0.073 0.000 0.910 44 Q CB 1.145 29.914 28.738 0.053 0.000 1.223 44 Q HN 0.485 nan 8.270 nan 0.000 0.432 45 D N 1.512 121.984 120.400 0.120 0.000 2.423 45 D HA 0.138 4.777 4.640 -0.000 0.000 0.238 45 D C -0.669 175.758 176.300 0.211 0.000 1.142 45 D CA 0.801 54.876 54.000 0.126 0.000 0.884 45 D CB 0.432 41.261 40.800 0.048 0.000 1.199 45 D HN 0.406 nan 8.370 nan 0.000 0.438 46 Y N -1.655 118.646 120.300 0.002 0.000 2.725 46 Y HA 0.666 5.216 4.550 -0.000 0.000 0.333 46 Y C -0.428 175.473 175.900 0.001 0.000 1.242 46 Y CA -1.032 57.070 58.100 0.003 0.000 1.059 46 Y CB 1.315 39.777 38.460 0.003 0.000 1.306 46 Y HN 0.559 nan 8.280 nan 0.000 0.454 47 G N 0.452 109.242 108.800 -0.017 0.000 2.358 47 G HA2 0.453 4.413 3.960 -0.000 0.000 0.303 47 G HA3 0.453 4.413 3.960 -0.000 0.000 0.303 47 G C -1.442 173.465 174.900 0.013 0.000 1.537 47 G CA -0.579 44.448 45.100 -0.121 0.000 0.928 47 G HN 1.249 nan 8.290 nan 0.000 0.656 48 S N 0.433 116.135 115.700 0.004 0.000 2.593 48 S HA 0.480 4.950 4.470 -0.000 0.000 0.269 48 S C 0.194 174.795 174.600 0.002 0.000 1.334 48 S CA -0.381 57.832 58.200 0.021 0.000 1.015 48 S CB 1.540 64.751 63.200 0.018 0.000 0.912 48 S HN 0.761 nan 8.310 nan 0.000 0.541 49 D N 1.005 121.416 120.400 0.019 0.000 2.531 49 D HA -0.031 4.609 4.640 -0.000 0.000 0.239 49 D C 1.215 177.509 176.300 -0.009 0.000 1.144 49 D CA 0.166 54.181 54.000 0.025 0.000 0.869 49 D CB 0.519 41.352 40.800 0.054 0.000 1.160 49 D HN 0.570 nan 8.370 nan 0.000 0.484 50 E N 3.167 123.336 120.200 -0.051 0.000 2.147 50 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 50 E C 1.071 177.494 176.600 -0.295 0.000 1.005 50 E CA 1.337 57.618 56.400 -0.198 0.000 0.810 50 E CB -0.148 29.373 29.700 -0.298 0.000 0.736 50 E HN 0.698 nan 8.360 nan 0.000 0.460 51 Y N -0.118 120.177 120.300 -0.009 0.000 2.458 51 Y HA 0.320 4.870 4.550 -0.000 0.000 0.256 51 Y C 0.840 176.734 175.900 -0.010 0.000 1.159 51 Y CA -0.316 57.778 58.100 -0.010 0.000 1.261 51 Y CB 0.526 38.981 38.460 -0.009 0.000 1.119 51 Y HN -0.144 nan 8.280 nan 0.000 0.524 52 A N 0.601 123.483 122.820 0.104 0.000 2.545 52 A HA 0.360 4.680 4.320 -0.000 0.000 0.253 52 A C 1.602 179.216 177.584 0.049 0.000 1.074 52 A CA 1.082 53.159 52.037 0.067 0.000 0.760 52 A CB -0.872 18.151 19.000 0.039 0.000 1.005 52 A HN 0.903 nan 8.150 nan 0.000 0.506 53 G N 1.328 110.156 108.800 0.047 0.000 2.199 53 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.254 53 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.254 53 G C 0.633 175.557 174.900 0.040 0.000 0.982 53 G CA 0.544 45.663 45.100 0.031 0.000 0.632 53 G HN 0.835 nan 8.290 nan 0.000 0.529 54 L N -0.275 120.996 121.223 0.081 0.000 2.585 54 L HA 0.288 4.627 4.340 -0.000 0.000 0.226 54 L C 1.719 178.635 176.870 0.076 0.000 1.113 54 L CA -0.124 54.778 54.840 0.103 0.000 0.876 54 L CB 0.179 42.363 42.059 0.208 0.000 1.072 54 L HN 0.086 nan 8.230 nan 0.000 0.468 55 R N 0.554 121.083 120.500 0.048 0.000 4.164 55 R HA 0.157 4.497 4.340 -0.000 0.000 0.195 55 R C -0.240 176.054 176.300 -0.010 0.000 1.712 55 R CA 0.134 56.231 56.100 -0.004 0.000 1.457 55 R CB -0.103 30.188 30.300 -0.015 0.000 1.387 55 R HN -0.083 nan 8.270 nan 0.000 0.785 56 T N 0.001 114.549 114.554 -0.010 0.000 3.087 56 T HA 0.234 4.584 4.350 -0.000 0.000 0.351 56 T C -2.445 172.241 174.700 -0.023 0.000 1.520 56 T CA -1.189 60.901 62.100 -0.017 0.000 1.111 56 T CB 1.561 70.420 68.868 -0.014 0.000 1.353 56 T HN 0.172 nan 8.240 nan 0.000 0.481 57 P HA 0.378 nan 4.420 nan 0.000 0.258 57 P C 0.339 177.604 177.300 -0.057 0.000 1.416 57 P CA -0.187 62.890 63.100 -0.039 0.000 0.927 57 P CB -0.298 31.380 31.700 -0.037 0.000 1.444 58 A N 0.763 123.547 122.820 -0.060 0.000 2.603 58 A HA -0.009 4.311 4.320 -0.000 0.000 0.235 58 A C 0.313 177.826 177.584 -0.118 0.000 1.035 58 A CA 0.629 52.611 52.037 -0.091 0.000 0.755 58 A CB -0.286 18.672 19.000 -0.070 0.000 0.954 58 A HN 0.378 nan 8.150 nan 0.000 0.511 59 E N 1.416 121.499 120.200 -0.194 0.000 2.343 59 E HA 0.504 4.854 4.350 -0.000 0.000 0.270 59 E C -0.604 175.801 176.600 -0.325 0.000 0.895 59 E CA -0.571 55.701 56.400 -0.213 0.000 0.767 59 E CB 1.791 31.372 29.700 -0.200 0.000 1.248 59 E HN 0.664 nan 8.360 nan 0.000 0.440 60 S N 2.230 117.792 115.700 -0.230 0.000 2.565 60 S HA 0.216 4.686 4.470 -0.000 0.000 0.274 60 S C 0.401 174.855 174.600 -0.243 0.000 1.309 60 S CA -0.339 57.738 58.200 -0.205 0.000 1.043 60 S CB 0.261 63.413 63.200 -0.081 0.000 0.939 60 S HN 0.542 nan 8.310 nan 0.000 0.504 61 F N 3.619 123.539 119.950 -0.051 0.000 2.456 61 F HA 0.229 4.756 4.527 -0.000 0.000 0.298 61 F C 1.893 177.611 175.800 -0.136 0.000 1.104 61 F CA 0.779 58.739 58.000 -0.065 0.000 1.435 61 F CB -0.313 38.667 39.000 -0.033 0.000 1.078 61 F HN 0.964 nan 8.300 nan 0.000 0.546 62 G N 0.038 108.775 108.800 -0.105 0.000 2.632 62 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.224 62 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.224 62 G C -0.228 174.454 174.900 -0.365 0.000 1.341 62 G CA -0.544 44.254 45.100 -0.503 0.000 0.880 62 G HN 0.166 nan 8.290 nan 0.000 0.566 63 S N 0.230 115.780 115.700 -0.252 0.000 2.593 63 S HA 0.550 5.020 4.470 -0.000 0.000 0.269 63 S C 1.420 176.047 174.600 0.045 0.000 1.334 63 S CA 1.508 59.763 58.200 0.091 0.000 1.015 63 S CB 1.055 64.335 63.200 0.133 0.000 0.912 63 S HN 2.539 nan 8.310 nan 0.000 0.541 64 G N 1.678 110.514 108.800 0.060 0.000 2.796 64 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.198 64 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.198 64 G C 0.487 175.387 174.900 -0.001 0.000 1.062 64 G CA -0.077 45.035 45.100 0.020 0.000 0.752 64 G HN 0.691 nan 8.290 nan 0.000 0.487 65 R N 1.163 121.661 120.500 -0.004 0.000 2.466 65 R HA 0.520 4.860 4.340 -0.000 0.000 0.279 65 R C 1.365 177.662 176.300 -0.005 0.000 0.976 65 R CA 0.614 56.691 56.100 -0.037 0.000 1.081 65 R CB 0.208 30.436 30.300 -0.121 0.000 1.215 65 R HN 1.531 nan 8.270 nan 0.000 0.546 66 G N 1.231 110.047 108.800 0.026 0.000 2.273 66 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.280 66 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.280 66 G C -0.468 174.457 174.900 0.042 0.000 1.047 66 G CA 0.305 45.423 45.100 0.030 0.000 0.869 66 G HN 0.528 nan 8.290 nan 0.000 0.502 67 Q N -1.110 118.737 119.800 0.079 0.000 2.423 67 Q HA 0.705 5.045 4.340 -0.000 0.000 0.278 67 Q C 0.228 176.315 176.000 0.145 0.000 1.097 67 Q CA -0.503 55.358 55.803 0.097 0.000 0.809 67 Q CB 2.085 30.888 28.738 0.108 0.000 1.391 67 Q HN 0.852 nan 8.270 nan 0.000 0.428 68 A N 0.891 123.772 122.820 0.101 0.000 2.498 68 A HA 0.061 4.381 4.320 -0.000 0.000 0.239 68 A C -0.568 177.137 177.584 0.202 0.000 1.068 68 A CA 0.103 52.187 52.037 0.078 0.000 0.766 68 A CB -0.199 18.822 19.000 0.035 0.000 1.003 68 A HN 0.763 nan 8.150 nan 0.000 0.497 69 H N 1.351 120.445 119.070 0.040 0.000 3.460 69 H HA 0.276 4.832 4.556 -0.000 0.000 0.238 69 H C -0.626 174.713 175.328 0.020 0.000 1.752 69 H CA -0.478 55.593 56.048 0.038 0.000 1.503 69 H CB -0.398 29.380 29.762 0.027 0.000 1.830 69 H HN 0.297 nan 8.280 nan 0.000 0.614 70 V N 3.719 123.714 119.914 0.134 0.000 2.495 70 V HA 0.196 4.316 4.120 -0.000 0.000 0.298 70 V C -2.055 174.046 176.094 0.012 0.000 1.031 70 V CA -2.396 59.941 62.300 0.062 0.000 0.871 70 V CB 1.943 33.798 31.823 0.055 0.000 0.988 70 V HN 0.433 nan 8.190 nan 0.000 0.432 71 P HA 0.234 nan 4.420 nan 0.000 0.264 71 P C -0.732 176.518 177.300 -0.083 0.000 1.193 71 P CA 0.165 63.217 63.100 -0.080 0.000 0.763 71 P CB 0.392 32.059 31.700 -0.056 0.000 0.810 72 K N 2.380 122.683 120.400 -0.163 0.000 2.435 72 K HA 0.589 4.909 4.320 -0.000 0.000 0.251 72 K C -0.919 175.602 176.600 -0.131 0.000 0.954 72 K CA -0.868 55.354 56.287 -0.109 0.000 0.820 72 K CB 2.115 34.594 32.500 -0.035 0.000 1.292 72 K HN 0.188 nan 8.250 nan 0.000 0.436 73 Q N 1.610 121.381 119.800 -0.048 0.000 2.263 73 Q HA 0.204 4.544 4.340 -0.000 0.000 0.266 73 Q C -1.645 174.362 176.000 0.012 0.000 1.002 73 Q CA -0.117 55.666 55.803 -0.033 0.000 0.790 73 Q CB 1.046 29.766 28.738 -0.031 0.000 1.272 73 Q HN 0.578 nan 8.270 nan 0.000 0.435 74 D N 3.559 123.980 120.400 0.035 0.000 2.723 74 D HA -0.178 4.462 4.640 -0.000 0.000 0.236 74 D C 0.482 176.823 176.300 0.068 0.000 1.138 74 D CA 1.829 55.860 54.000 0.052 0.000 0.676 74 D CB -1.352 39.465 40.800 0.029 0.000 1.069 74 D HN 1.146 nan 8.370 nan 0.000 0.430 75 G N -0.235 108.632 108.800 0.113 0.000 2.225 75 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.267 75 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.267 75 G C 0.246 175.196 174.900 0.084 0.000 1.024 75 G CA 0.678 45.855 45.100 0.127 0.000 0.784 75 G HN 0.643 nan 8.290 nan 0.000 0.507 76 R N -0.184 120.352 120.500 0.061 0.000 2.532 76 R HA 0.688 5.028 4.340 -0.000 0.000 0.297 76 R C 0.494 176.810 176.300 0.027 0.000 0.984 76 R CA 0.089 56.212 56.100 0.039 0.000 0.884 76 R CB 1.116 31.432 30.300 0.026 0.000 1.182 76 R HN 0.706 nan 8.270 nan 0.000 0.442 77 A N 3.583 126.419 122.820 0.027 0.000 2.445 77 A HA 0.490 4.810 4.320 -0.000 0.000 0.242 77 A C -0.226 177.360 177.584 0.004 0.000 1.075 77 A CA 0.169 52.215 52.037 0.015 0.000 0.777 77 A CB 0.442 19.456 19.000 0.022 0.000 1.013 77 A HN 0.834 nan 8.150 nan 0.000 0.493 78 R N -0.723 119.773 120.500 -0.007 0.000 2.781 78 R HA 0.597 4.937 4.340 -0.000 0.000 0.268 78 R C 0.902 177.195 176.300 -0.011 0.000 1.047 78 R CA -0.224 55.871 56.100 -0.008 0.000 0.925 78 R CB 1.018 31.311 30.300 -0.012 0.000 1.246 78 R HN 0.970 nan 8.270 nan 0.000 0.456 79 R N -0.619 119.877 120.500 -0.007 0.000 1.206 79 R HA -0.228 4.112 4.340 -0.000 0.000 0.020 79 R C -0.084 176.209 176.300 -0.012 0.000 0.960 79 R CA 2.032 58.128 56.100 -0.006 0.000 1.963 79 R CB -1.920 28.374 30.300 -0.009 0.000 0.163 79 R HN 0.430 nan 8.270 nan 0.000 0.724 80 V N -0.181 119.724 119.914 -0.014 0.000 2.814 80 V HA 0.042 4.162 4.120 -0.000 0.000 0.307 80 V C -1.461 174.621 176.094 -0.020 0.000 1.089 80 V CA -0.036 62.253 62.300 -0.018 0.000 1.212 80 V CB 0.567 32.383 31.823 -0.011 0.000 0.912 80 V HN 0.324 nan 8.190 nan 0.000 0.497 81 P HA -0.206 nan 4.420 nan 0.000 0.217 81 P C 1.584 178.872 177.300 -0.020 0.000 1.148 81 P CA 1.867 64.945 63.100 -0.036 0.000 0.834 81 P CB -0.034 31.630 31.700 -0.060 0.000 0.783 82 Q N -0.899 118.893 119.800 -0.013 0.000 2.444 82 Q HA 0.122 4.462 4.340 -0.000 0.000 0.206 82 Q C 0.352 176.352 176.000 -0.000 0.000 0.948 82 Q CA 0.311 56.111 55.803 -0.005 0.000 0.946 82 Q CB -0.210 28.526 28.738 -0.002 0.000 1.027 82 Q HN 0.046 nan 8.270 nan 0.000 0.513 83 A N 1.034 123.853 122.820 -0.001 0.000 2.301 83 A HA 0.521 4.841 4.320 -0.000 0.000 0.312 83 A C -0.184 177.401 177.584 0.003 0.000 1.182 83 A CA -0.645 51.394 52.037 0.003 0.000 0.826 83 A CB 1.248 20.250 19.000 0.003 0.000 1.134 83 A HN 0.115 nan 8.150 nan 0.000 0.501 84 V N 4.146 124.063 119.914 0.006 0.000 2.599 84 V HA 0.100 4.220 4.120 -0.000 0.000 0.300 84 V C 0.594 176.692 176.094 0.006 0.000 1.034 84 V CA 0.596 62.900 62.300 0.006 0.000 1.115 84 V CB 0.211 32.039 31.823 0.008 0.000 0.934 84 V HN 1.038 nan 8.190 nan 0.000 0.485 85 K N 1.224 121.628 120.400 0.006 0.000 3.548 85 K HA -0.136 4.184 4.320 -0.000 0.000 0.296 85 K C 0.627 177.230 176.600 0.005 0.000 1.324 85 K CA 1.105 57.396 56.287 0.007 0.000 0.976 85 K CB -1.922 30.582 32.500 0.007 0.000 1.294 85 K HN 1.012 nan 8.250 nan 0.000 0.464 86 G N 1.332 110.132 108.800 0.001 0.000 2.616 86 G HA2 0.369 4.329 3.960 -0.000 0.000 0.268 86 G HA3 0.369 4.329 3.960 -0.000 0.000 0.268 86 G C 0.283 175.180 174.900 -0.005 0.000 1.213 86 G CA -0.214 44.884 45.100 -0.003 0.000 0.926 86 G HN 0.342 nan 8.290 nan 0.000 0.523 87 R N -1.199 119.294 120.500 -0.012 0.000 2.679 87 R HA 0.418 4.758 4.340 -0.000 0.000 0.269 87 R C 0.040 176.320 176.300 -0.034 0.000 1.076 87 R CA -0.289 55.799 56.100 -0.020 0.000 1.160 87 R CB 0.459 30.741 30.300 -0.030 0.000 1.054 87 R HN 0.289 nan 8.270 nan 0.000 0.507 88 S N 0.447 116.125 115.700 -0.036 0.000 2.465 88 S HA 0.295 4.765 4.470 -0.000 0.000 0.279 88 S C 1.173 175.721 174.600 -0.087 0.000 1.201 88 S CA -0.042 58.134 58.200 -0.040 0.000 1.053 88 S CB 1.036 64.225 63.200 -0.019 0.000 0.953 88 S HN 0.706 nan 8.310 nan 0.000 0.488 89 A N 4.789 127.532 122.820 -0.127 0.000 1.851 89 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 89 A C 0.875 178.185 177.584 -0.458 0.000 1.195 89 A CA 1.349 53.208 52.037 -0.297 0.000 0.622 89 A CB -0.424 18.388 19.000 -0.314 0.000 0.831 89 A HN 0.913 nan 8.150 nan 0.000 0.444 90 H N -0.618 118.440 119.070 -0.020 0.000 2.380 90 H HA 0.318 4.874 4.556 -0.000 0.000 0.231 90 H C -2.511 172.800 175.328 -0.029 0.000 1.415 90 H CA -1.736 54.296 56.048 -0.027 0.000 1.433 90 H CB -0.000 29.749 29.762 -0.021 0.000 1.544 90 H HN 0.490 nan 8.280 nan 0.000 0.503 91 P HA 0.280 nan 4.420 nan 0.000 0.277 91 P C -2.712 174.570 177.300 -0.030 0.000 1.271 91 P CA -1.597 61.508 63.100 0.008 0.000 0.795 91 P CB 0.602 32.294 31.700 -0.014 0.000 1.101 92 P HA 0.233 nan 4.420 nan 0.000 0.268 92 P C -0.567 176.588 177.300 -0.241 0.000 1.205 92 P CA 0.311 63.273 63.100 -0.231 0.000 0.771 92 P CB 0.328 31.810 31.700 -0.363 0.000 0.858 93 K N 1.139 121.380 120.400 -0.265 0.000 2.324 93 K HA 0.316 4.636 4.320 -0.000 0.000 0.253 93 K C 0.978 177.455 176.600 -0.206 0.000 0.932 93 K CA -0.578 55.597 56.287 -0.187 0.000 0.799 93 K CB 1.404 33.836 32.500 -0.114 0.000 1.154 93 K HN 0.197 nan 8.250 nan 0.000 0.425 94 T N 1.727 116.196 114.554 -0.141 0.000 2.788 94 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 94 T C 0.945 175.603 174.700 -0.070 0.000 1.044 94 T CA 1.626 63.668 62.100 -0.096 0.000 1.139 94 T CB -0.026 68.812 68.868 -0.050 0.000 0.867 94 T HN 0.558 nan 8.240 nan 0.000 0.454 95 E N 1.269 121.430 120.200 -0.065 0.000 2.267 95 E HA -0.034 4.316 4.350 -0.000 0.000 0.197 95 E C 1.012 177.584 176.600 -0.046 0.000 0.998 95 E CA 0.563 56.935 56.400 -0.047 0.000 0.830 95 E CB -0.167 29.507 29.700 -0.044 0.000 0.751 95 E HN 0.432 nan 8.360 nan 0.000 0.491 96 K N 1.975 122.335 120.400 -0.065 0.000 2.484 96 K HA -0.078 4.242 4.320 -0.000 0.000 0.280 96 K C -0.447 176.132 176.600 -0.034 0.000 1.013 96 K CA -0.052 56.201 56.287 -0.057 0.000 1.029 96 K CB 0.415 32.865 32.500 -0.084 0.000 0.902 96 K HN -0.154 nan 8.250 nan 0.000 0.481 97 D N 4.111 124.498 120.400 -0.022 0.000 2.339 97 D HA 0.083 4.723 4.640 -0.000 0.000 0.241 97 D C -0.093 176.207 176.300 -0.001 0.000 1.183 97 D CA -0.038 53.957 54.000 -0.009 0.000 0.859 97 D CB 0.651 41.447 40.800 -0.007 0.000 1.067 97 D HN 0.518 nan 8.370 nan 0.000 0.484 98 R N 1.584 122.091 120.500 0.011 0.000 2.427 98 R HA 0.127 4.467 4.340 -0.000 0.000 0.262 98 R C 0.650 176.964 176.300 0.023 0.000 0.943 98 R CA -0.319 55.796 56.100 0.025 0.000 1.081 98 R CB 0.357 30.687 30.300 0.050 0.000 1.166 98 R HN 0.356 nan 8.270 nan 0.000 0.534 99 S N -0.119 115.590 115.700 0.015 0.000 2.687 99 S HA 0.554 5.024 4.470 -0.000 0.000 0.283 99 S C -0.137 174.469 174.600 0.009 0.000 1.170 99 S CA -0.777 57.431 58.200 0.013 0.000 1.008 99 S CB 1.348 64.554 63.200 0.010 0.000 1.026 99 S HN 0.067 nan 8.310 nan 0.000 0.541 100 L N 1.447 122.675 121.223 0.008 0.000 2.386 100 L HA 0.554 4.893 4.340 -0.000 0.000 0.271 100 L C -0.950 175.923 176.870 0.004 0.000 0.993 100 L CA -0.872 53.971 54.840 0.006 0.000 0.819 100 L CB 1.983 44.045 42.059 0.006 0.000 1.294 100 L HN 0.638 nan 8.230 nan 0.000 0.414 101 D N 2.072 122.473 120.400 0.003 0.000 2.294 101 D HA 0.697 5.337 4.640 -0.000 0.000 0.250 101 D C -1.071 175.230 176.300 0.001 0.000 1.058 101 D CA -0.039 53.962 54.000 0.002 0.000 0.950 101 D CB 1.877 42.678 40.800 0.001 0.000 1.158 101 D HN 0.060 nan 8.370 nan 0.000 0.453 102 L N 2.066 123.290 121.223 0.001 0.000 2.562 102 L HA 0.323 4.663 4.340 -0.000 0.000 0.266 102 L C -1.475 175.395 176.870 -0.001 0.000 0.949 102 L CA -0.651 54.189 54.840 -0.000 0.000 0.879 102 L CB 1.559 43.618 42.059 0.000 0.000 1.278 102 L HN 0.207 nan 8.230 nan 0.000 0.404 103 N N 2.941 121.640 118.700 -0.001 0.000 2.412 103 N HA 0.034 4.774 4.740 -0.000 0.000 0.254 103 N C 0.587 176.095 175.510 -0.002 0.000 1.232 103 N CA -0.007 53.042 53.050 -0.002 0.000 0.880 103 N CB 0.688 39.173 38.487 -0.002 0.000 1.076 103 N HN 0.540 nan 8.380 nan 0.000 0.458 104 D N 2.140 122.538 120.400 -0.002 0.000 2.133 104 D HA -0.164 4.476 4.640 -0.000 0.000 0.195 104 D C 1.281 177.578 176.300 -0.004 0.000 0.997 104 D CA 1.452 55.450 54.000 -0.003 0.000 0.840 104 D CB 0.200 40.999 40.800 -0.002 0.000 0.947 104 D HN 0.526 nan 8.370 nan 0.000 0.452 105 K N 0.490 120.888 120.400 -0.005 0.000 2.026 105 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 105 K C 2.149 178.744 176.600 -0.008 0.000 1.048 105 K CA 0.932 57.215 56.287 -0.006 0.000 0.929 105 K CB -0.088 32.409 32.500 -0.005 0.000 0.713 105 K HN 0.137 nan 8.250 nan 0.000 0.439 106 E N 0.790 120.986 120.200 -0.006 0.000 2.077 106 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 106 E C 2.196 178.792 176.600 -0.008 0.000 0.989 106 E CA 0.992 57.388 56.400 -0.007 0.000 0.800 106 E CB 0.148 29.845 29.700 -0.005 0.000 0.746 106 E HN 0.136 nan 8.360 nan 0.000 0.452 107 R N 0.174 120.670 120.500 -0.007 0.000 2.073 107 R HA -0.128 4.212 4.340 -0.000 0.000 0.229 107 R C 2.253 178.546 176.300 -0.010 0.000 1.120 107 R CA 1.527 57.623 56.100 -0.007 0.000 0.967 107 R CB -0.002 30.295 30.300 -0.004 0.000 0.862 107 R HN 0.244 nan 8.270 nan 0.000 0.436 108 Q N 0.244 120.038 119.800 -0.011 0.000 2.170 108 Q HA -0.165 4.175 4.340 -0.000 0.000 0.203 108 Q C 2.031 178.017 176.000 -0.023 0.000 0.976 108 Q CA 1.149 56.943 55.803 -0.016 0.000 0.858 108 Q CB -0.071 28.659 28.738 -0.013 0.000 0.907 108 Q HN 0.202 nan 8.270 nan 0.000 0.433 109 L N 0.382 121.593 121.223 -0.020 0.000 2.093 109 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 109 L C 2.047 178.901 176.870 -0.026 0.000 1.085 109 L CA 1.947 56.773 54.840 -0.023 0.000 0.755 109 L CB -0.705 41.343 42.059 -0.017 0.000 0.904 109 L HN 0.102 nan 8.230 nan 0.000 0.435 110 A N -1.273 121.534 122.820 -0.021 0.000 1.969 110 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 110 A C 2.219 179.787 177.584 -0.027 0.000 1.169 110 A CA 1.610 53.635 52.037 -0.020 0.000 0.635 110 A CB -0.913 18.080 19.000 -0.012 0.000 0.810 110 A HN 0.294 nan 8.150 nan 0.000 0.445 111 V N 0.167 120.063 119.914 -0.029 0.000 2.295 111 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 111 V C 2.628 178.683 176.094 -0.065 0.000 1.049 111 V CA 2.318 64.596 62.300 -0.036 0.000 1.024 111 V CB -0.848 30.958 31.823 -0.028 0.000 0.648 111 V HN 0.543 nan 8.190 nan 0.000 0.447 112 R N -0.102 120.353 120.500 -0.075 0.000 2.081 112 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 112 R C 2.663 178.890 176.300 -0.121 0.000 1.131 112 R CA 1.568 57.597 56.100 -0.119 0.000 0.960 112 R CB -0.609 29.634 30.300 -0.094 0.000 0.856 112 R HN 0.456 nan 8.270 nan 0.000 0.436 113 S N 0.382 116.038 115.700 -0.072 0.000 2.382 113 S HA -0.105 4.365 4.470 -0.000 0.000 0.228 113 S C 2.014 176.585 174.600 -0.049 0.000 1.027 113 S CA 1.154 59.322 58.200 -0.053 0.000 0.991 113 S CB -0.093 63.090 63.200 -0.030 0.000 0.823 113 S HN 0.448 nan 8.310 nan 0.000 0.469 114 A N 1.120 123.913 122.820 -0.045 0.000 1.930 114 A HA 0.080 4.400 4.320 -0.000 0.000 0.217 114 A C 2.053 179.615 177.584 -0.036 0.000 1.175 114 A CA 1.150 53.171 52.037 -0.026 0.000 0.627 114 A CB -0.715 18.275 19.000 -0.017 0.000 0.815 114 A HN 0.505 nan 8.150 nan 0.000 0.443 115 L N -0.112 121.049 121.223 -0.103 0.000 2.017 115 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 115 L C 2.843 179.577 176.870 -0.227 0.000 1.073 115 L CA 2.090 56.810 54.840 -0.200 0.000 0.745 115 L CB -1.182 40.624 42.059 -0.421 0.000 0.894 115 L HN 0.388 nan 8.230 nan 0.000 0.432 116 A N -0.962 121.727 122.820 -0.218 0.000 1.972 116 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 116 A C 2.411 180.033 177.584 0.063 0.000 1.169 116 A CA 1.669 53.671 52.037 -0.059 0.000 0.635 116 A CB -0.912 18.055 19.000 -0.054 0.000 0.810 116 A HN 0.487 nan 8.150 nan 0.000 0.446 117 A N -0.859 121.981 122.820 0.034 0.000 2.019 117 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 117 A C 2.202 179.835 177.584 0.082 0.000 1.164 117 A CA 2.145 54.214 52.037 0.053 0.000 0.644 117 A CB -1.142 17.878 19.000 0.035 0.000 0.805 117 A HN 0.446 nan 8.150 nan 0.000 0.449 118 T N 0.267 114.896 114.554 0.124 0.000 2.833 118 T HA 0.014 4.364 4.350 -0.000 0.000 0.269 118 T C 1.870 176.655 174.700 0.141 0.000 1.054 118 T CA 1.272 63.463 62.100 0.151 0.000 1.135 118 T CB -0.282 68.777 68.868 0.319 0.000 0.869 118 T HN 0.576 nan 8.240 nan 0.000 0.466 119 A N 1.015 123.958 122.820 0.205 0.000 2.252 119 A HA 0.091 4.411 4.320 -0.000 0.000 0.207 119 A C 0.805 178.434 177.584 0.074 0.000 1.194 119 A CA 0.114 52.223 52.037 0.121 0.000 0.809 119 A CB -0.071 19.035 19.000 0.177 0.000 0.814 119 A HN 0.288 nan 8.150 nan 0.000 0.482 120 D N -0.116 120.329 120.400 0.076 0.000 2.461 120 D HA 0.542 5.182 4.640 -0.000 0.000 0.240 120 D C 1.104 177.458 176.300 0.090 0.000 1.094 120 D CA 0.337 54.380 54.000 0.072 0.000 0.868 120 D CB 1.299 42.140 40.800 0.068 0.000 1.062 120 D HN 0.057 nan 8.370 nan 0.000 0.530 121 A N 4.035 126.922 122.820 0.112 0.000 1.948 121 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 121 A C 1.646 179.372 177.584 0.237 0.000 1.177 121 A CA 1.450 53.612 52.037 0.209 0.000 0.636 121 A CB -0.068 19.058 19.000 0.210 0.000 0.815 121 A HN 0.588 nan 8.150 nan 0.000 0.449 122 D N -0.257 120.226 120.400 0.138 0.000 2.123 122 D HA -0.069 4.571 4.640 -0.000 0.000 0.200 122 D C 2.015 178.386 176.300 0.118 0.000 0.976 122 D CA 0.863 54.929 54.000 0.110 0.000 0.831 122 D CB -0.268 40.572 40.800 0.066 0.000 0.974 122 D HN 0.441 nan 8.370 nan 0.000 0.469 123 L N 0.882 122.168 121.223 0.104 0.000 2.017 123 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 123 L C 2.596 179.542 176.870 0.126 0.000 1.073 123 L CA 0.763 55.658 54.840 0.093 0.000 0.745 123 L CB -0.237 41.866 42.059 0.074 0.000 0.894 123 L HN -0.070 nan 8.230 nan 0.000 0.432 124 V N -0.118 119.884 119.914 0.146 0.000 2.332 124 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 124 V C 2.648 178.939 176.094 0.328 0.000 1.055 124 V CA 1.836 64.237 62.300 0.167 0.000 1.038 124 V CB -0.918 30.890 31.823 -0.025 0.000 0.651 124 V HN 0.511 nan 8.190 nan 0.000 0.450 125 A N -0.531 122.521 122.820 0.387 0.000 1.968 125 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 125 A C 1.984 179.673 177.584 0.175 0.000 1.169 125 A CA 1.601 53.850 52.037 0.353 0.000 0.638 125 A CB -0.466 18.643 19.000 0.182 0.000 0.812 125 A HN 0.508 nan 8.150 nan 0.000 0.446 126 D N -0.499 119.979 120.400 0.131 0.000 2.117 126 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 126 D C 2.031 178.365 176.300 0.056 0.000 0.982 126 D CA 0.932 54.977 54.000 0.074 0.000 0.828 126 D CB -0.312 40.525 40.800 0.061 0.000 0.967 126 D HN 0.438 nan 8.370 nan 0.000 0.464 127 R N -0.457 120.090 120.500 0.078 0.000 2.159 127 R HA -0.119 4.221 4.340 -0.000 0.000 0.237 127 R C 1.240 177.495 176.300 -0.075 0.000 1.131 127 R CA 1.535 57.650 56.100 0.025 0.000 0.982 127 R CB 0.112 30.465 30.300 0.088 0.000 0.868 127 R HN 0.336 nan 8.270 nan 0.000 0.453 128 G N -1.454 107.322 108.800 -0.041 0.000 2.624 128 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.190 128 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.190 128 G C -0.518 174.347 174.900 -0.058 0.000 1.008 128 G CA -0.089 44.957 45.100 -0.090 0.000 0.731 128 G HN 0.487 nan 8.290 nan 0.000 0.478 129 H N 1.933 121.061 119.070 0.096 0.000 3.064 129 H HA 0.403 4.959 4.556 -0.000 0.000 0.329 129 H C 0.017 175.516 175.328 0.284 0.000 1.020 129 H CA 0.678 56.800 56.048 0.125 0.000 1.402 129 H CB 0.654 30.425 29.762 0.015 0.000 1.379 129 H HN 0.080 nan 8.280 nan 0.000 0.594 130 E N 4.214 124.614 120.200 0.334 0.000 2.109 130 E HA 0.249 4.599 4.350 -0.000 0.000 0.278 130 E C -0.720 176.100 176.600 0.367 0.000 0.954 130 E CA -0.343 56.212 56.400 0.258 0.000 0.779 130 E CB 0.773 30.538 29.700 0.108 0.000 1.093 130 E HN 0.535 nan 8.360 nan 0.000 0.401 131 F N -0.924 119.037 119.950 0.019 0.000 2.779 131 F HA 0.502 5.029 4.527 -0.000 0.000 0.316 131 F C -1.138 174.662 175.800 0.001 0.000 1.164 131 F CA -1.275 56.727 58.000 0.002 0.000 0.924 131 F CB 1.398 40.389 39.000 -0.016 0.000 1.348 131 F HN -0.033 nan 8.300 nan 0.000 0.467 132 D N 1.054 121.459 120.400 0.010 0.000 2.441 132 D HA 0.484 5.124 4.640 -0.000 0.000 0.287 132 D C -0.793 175.515 176.300 0.013 0.000 1.198 132 D CA -0.228 53.719 54.000 -0.088 0.000 0.894 132 D CB 0.935 41.717 40.800 -0.030 0.000 1.070 132 D HN 0.475 nan 8.370 nan 0.000 0.499 133 R N 0.271 120.792 120.500 0.035 0.000 2.795 133 R HA 0.417 4.757 4.340 -0.000 0.000 0.268 133 R C -0.398 175.973 176.300 0.118 0.000 1.041 133 R CA -0.670 55.511 56.100 0.135 0.000 0.927 133 R CB 1.667 32.114 30.300 0.244 0.000 1.235 133 R HN 0.005 nan 8.270 nan 0.000 0.463 134 D N 0.160 120.627 120.400 0.111 0.000 2.602 134 D HA 0.043 4.683 4.640 -0.000 0.000 0.284 134 D C -0.508 175.852 176.300 0.100 0.000 1.065 134 D CA 0.519 54.573 54.000 0.090 0.000 0.923 134 D CB 0.565 41.396 40.800 0.053 0.000 1.373 134 D HN 0.379 nan 8.370 nan 0.000 0.492 135 E N 1.107 121.360 120.200 0.089 0.000 2.316 135 E HA 0.428 4.778 4.350 -0.000 0.000 0.275 135 E C -0.656 175.972 176.600 0.047 0.000 1.029 135 E CA -0.038 56.400 56.400 0.064 0.000 0.871 135 E CB 2.333 32.085 29.700 0.087 0.000 1.022 135 E HN -0.218 nan 8.360 nan 0.000 0.418 136 V N 4.520 124.438 119.914 0.007 0.000 2.966 136 V HA 0.248 4.368 4.120 -0.000 0.000 0.288 136 V C -2.424 173.636 176.094 -0.056 0.000 1.380 136 V CA -1.679 60.598 62.300 -0.038 0.000 0.966 136 V CB 2.489 34.283 31.823 -0.047 0.000 1.115 136 V HN 0.617 nan 8.190 nan 0.000 0.436 137 P HA 0.149 nan 4.420 nan 0.000 0.271 137 P C -0.523 176.752 177.300 -0.043 0.000 1.233 137 P CA 0.115 63.204 63.100 -0.018 0.000 0.789 137 P CB 0.812 32.615 31.700 0.172 0.000 0.951 138 V N 2.353 122.230 119.914 -0.062 0.000 2.389 138 V HA 0.069 4.189 4.120 -0.000 0.000 0.264 138 V C 0.782 176.867 176.094 -0.016 0.000 1.049 138 V CA -0.335 61.915 62.300 -0.084 0.000 0.932 138 V CB 0.696 32.402 31.823 -0.195 0.000 1.011 138 V HN 0.242 nan 8.190 nan 0.000 0.475 139 V N 6.245 126.186 119.914 0.046 0.000 2.567 139 V HA 0.510 4.630 4.120 -0.000 0.000 0.289 139 V C 0.145 176.300 176.094 0.103 0.000 1.049 139 V CA -0.191 62.147 62.300 0.063 0.000 0.969 139 V CB 1.812 33.644 31.823 0.016 0.000 0.995 139 V HN 0.617 nan 8.190 nan 0.000 0.471 140 V N 2.949 122.890 119.914 0.046 0.000 3.007 140 V HA 0.486 4.606 4.120 -0.000 0.000 0.311 140 V C 0.059 176.198 176.094 0.074 0.000 1.120 140 V CA -0.717 61.613 62.300 0.050 0.000 0.980 140 V CB 2.751 34.511 31.823 -0.105 0.000 1.033 140 V HN 0.988 nan 8.190 nan 0.000 0.429 141 S N 0.621 116.384 115.700 0.105 0.000 2.572 141 S HA 0.084 4.554 4.470 -0.000 0.000 0.279 141 S C 0.591 175.277 174.600 0.143 0.000 1.341 141 S CA -0.241 58.021 58.200 0.104 0.000 1.043 141 S CB 0.605 63.861 63.200 0.094 0.000 0.887 141 S HN 0.718 nan 8.310 nan 0.000 0.516 142 D N 0.993 121.465 120.400 0.120 0.000 2.315 142 D HA -0.089 4.551 4.640 -0.000 0.000 0.211 142 D C 0.768 177.156 176.300 0.147 0.000 0.977 142 D CA 1.136 55.216 54.000 0.134 0.000 0.894 142 D CB -0.296 40.559 40.800 0.092 0.000 0.910 142 D HN 0.612 nan 8.370 nan 0.000 0.490 143 D N -0.921 119.559 120.400 0.135 0.000 2.392 143 D HA -0.101 4.539 4.640 -0.000 0.000 0.228 143 D C 1.427 177.812 176.300 0.142 0.000 1.003 143 D CA 0.034 54.100 54.000 0.110 0.000 0.917 143 D CB -0.244 40.606 40.800 0.084 0.000 0.890 143 D HN 0.272 nan 8.370 nan 0.000 0.532 144 F N 1.649 121.626 119.950 0.045 0.000 2.259 144 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 144 F C 1.886 177.702 175.800 0.027 0.000 1.088 144 F CA 0.969 58.996 58.000 0.045 0.000 1.358 144 F CB 0.194 39.239 39.000 0.075 0.000 1.040 144 F HN -0.143 nan 8.300 nan 0.000 0.505 145 E N -0.126 120.122 120.200 0.080 0.000 2.401 145 E HA -0.180 4.170 4.350 -0.000 0.000 0.199 145 E C 0.978 177.518 176.600 -0.100 0.000 1.023 145 E CA 0.924 57.308 56.400 -0.026 0.000 0.859 145 E CB -0.177 29.562 29.700 0.065 0.000 0.780 145 E HN 0.520 nan 8.360 nan 0.000 0.523 146 D N 0.035 120.383 120.400 -0.087 0.000 2.354 146 D HA 0.064 4.704 4.640 -0.000 0.000 0.209 146 D C 0.767 176.993 176.300 -0.123 0.000 1.015 146 D CA 0.110 54.062 54.000 -0.079 0.000 0.867 146 D CB 0.345 41.126 40.800 -0.031 0.000 0.933 146 D HN 0.101 nan 8.370 nan 0.000 0.520 147 L N 0.462 121.561 121.223 -0.208 0.000 2.483 147 L HA -0.003 4.337 4.340 -0.000 0.000 0.275 147 L C 1.456 178.204 176.870 -0.202 0.000 1.220 147 L CA -0.157 54.553 54.840 -0.217 0.000 0.833 147 L CB 1.082 42.940 42.059 -0.336 0.000 1.102 147 L HN -0.183 nan 8.230 nan 0.000 0.490 148 V N -0.949 118.876 119.914 -0.150 0.000 3.103 148 V HA 0.092 4.212 4.120 -0.000 0.000 0.229 148 V C 0.371 176.396 176.094 -0.115 0.000 1.304 148 V CA 0.179 62.404 62.300 -0.124 0.000 1.298 148 V CB 0.378 32.150 31.823 -0.084 0.000 1.093 148 V HN 0.578 nan 8.190 nan 0.000 0.489 149 K N 1.392 121.734 120.400 -0.096 0.000 2.322 149 K HA 0.304 4.624 4.320 -0.000 0.000 0.283 149 K C 1.073 177.618 176.600 -0.091 0.000 1.042 149 K CA 0.088 56.328 56.287 -0.079 0.000 0.958 149 K CB 1.226 33.693 32.500 -0.056 0.000 0.984 149 K HN 0.169 nan 8.250 nan 0.000 0.473 150 T N 2.207 116.712 114.554 -0.081 0.000 2.746 150 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 150 T C 1.617 176.288 174.700 -0.048 0.000 1.039 150 T CA 1.246 63.298 62.100 -0.080 0.000 1.142 150 T CB 0.103 68.934 68.868 -0.062 0.000 0.866 150 T HN 0.446 nan 8.240 nan 0.000 0.444 151 Q N 0.863 120.642 119.800 -0.036 0.000 2.181 151 Q HA -0.148 4.192 4.340 -0.000 0.000 0.205 151 Q C 2.161 178.148 176.000 -0.023 0.000 0.980 151 Q CA 1.241 57.029 55.803 -0.024 0.000 0.862 151 Q CB -0.250 28.473 28.738 -0.024 0.000 0.905 151 Q HN 0.665 nan 8.270 nan 0.000 0.429 152 E N -0.136 120.047 120.200 -0.030 0.000 2.152 152 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 152 E C 2.005 178.612 176.600 0.010 0.000 0.983 152 E CA 0.737 57.127 56.400 -0.018 0.000 0.818 152 E CB 0.247 29.928 29.700 -0.033 0.000 0.758 152 E HN 0.098 nan 8.360 nan 0.000 0.467 153 V N 0.545 120.460 119.914 0.001 0.000 2.667 153 V HA -0.163 3.956 4.120 -0.000 0.000 0.252 153 V C 2.159 178.320 176.094 0.111 0.000 1.065 153 V CA 0.823 63.170 62.300 0.077 0.000 1.083 153 V CB -0.051 31.770 31.823 -0.004 0.000 0.692 153 V HN 0.121 nan 8.190 nan 0.000 0.468 154 V N -0.181 119.766 119.914 0.054 0.000 2.270 154 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 154 V C 2.586 178.663 176.094 -0.027 0.000 1.043 154 V CA 2.393 64.713 62.300 0.033 0.000 1.014 154 V CB -0.695 31.110 31.823 -0.030 0.000 0.645 154 V HN 0.550 nan 8.190 nan 0.000 0.447 155 S N 0.058 115.742 115.700 -0.027 0.000 2.370 155 S HA -0.208 4.262 4.470 -0.000 0.000 0.226 155 S C 1.877 176.486 174.600 0.014 0.000 1.033 155 S CA 1.888 60.071 58.200 -0.027 0.000 1.011 155 S CB -0.458 62.734 63.200 -0.012 0.000 0.852 155 S HN 0.440 nan 8.310 nan 0.000 0.457 156 L N 1.691 122.951 121.223 0.061 0.000 2.083 156 L HA 0.039 4.379 4.340 -0.000 0.000 0.209 156 L C 1.845 178.760 176.870 0.075 0.000 1.083 156 L CA 1.601 56.494 54.840 0.088 0.000 0.752 156 L CB -0.602 41.554 42.059 0.162 0.000 0.899 156 L HN 0.293 nan 8.230 nan 0.000 0.433 157 L N -0.921 120.369 121.223 0.111 0.000 2.156 157 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 157 L C 2.419 179.348 176.870 0.098 0.000 1.095 157 L CA 1.098 56.014 54.840 0.127 0.000 0.770 157 L CB -0.568 41.638 42.059 0.245 0.000 0.914 157 L HN 0.349 nan 8.230 nan 0.000 0.439 158 E N 0.446 120.671 120.200 0.041 0.000 2.152 158 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 158 E C 2.297 178.906 176.600 0.016 0.000 0.983 158 E CA 0.986 57.394 56.400 0.013 0.000 0.818 158 E CB -0.096 29.548 29.700 -0.093 0.000 0.758 158 E HN 0.471 nan 8.360 nan 0.000 0.467 159 A N 1.082 123.908 122.820 0.010 0.000 2.015 159 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 159 A C 1.943 179.518 177.584 -0.016 0.000 1.163 159 A CA 0.788 52.830 52.037 0.009 0.000 0.646 159 A CB -0.247 18.767 19.000 0.022 0.000 0.806 159 A HN 0.135 nan 8.150 nan 0.000 0.448 160 L N -0.396 120.802 121.223 -0.042 0.000 2.653 160 L HA 0.089 4.429 4.340 -0.000 0.000 0.231 160 L C -0.366 176.472 176.870 -0.054 0.000 1.153 160 L CA -0.027 54.739 54.840 -0.123 0.000 0.933 160 L CB -0.365 41.572 42.059 -0.203 0.000 1.175 160 L HN 0.354 nan 8.230 nan 0.000 0.473 161 D N -0.140 120.266 120.400 0.009 0.000 2.751 161 D HA -0.188 4.452 4.640 -0.000 0.000 0.233 161 D C 0.869 177.223 176.300 0.090 0.000 1.149 161 D CA 0.687 54.716 54.000 0.048 0.000 0.682 161 D CB -0.988 39.832 40.800 0.033 0.000 1.068 161 D HN 0.230 nan 8.370 nan 0.000 0.429 162 V N -0.568 119.401 119.914 0.092 0.000 3.398 162 V HA -0.021 4.099 4.120 -0.000 0.000 0.298 162 V C 1.653 177.817 176.094 0.118 0.000 1.496 162 V CA 0.468 62.828 62.300 0.099 0.000 1.044 162 V CB 0.423 32.243 31.823 -0.004 0.000 0.880 162 V HN 0.301 nan 8.190 nan 0.000 0.443 163 H N 1.045 120.149 119.070 0.056 0.000 2.491 163 H HA 0.047 4.603 4.556 -0.000 0.000 0.290 163 H C 2.031 177.401 175.328 0.070 0.000 1.050 163 H CA 1.666 57.754 56.048 0.065 0.000 1.309 163 H CB 0.220 30.016 29.762 0.057 0.000 1.392 163 H HN 0.435 nan 8.280 nan 0.000 0.554 164 A N 0.168 123.010 122.820 0.036 0.000 2.024 164 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 164 A C 2.099 179.663 177.584 -0.034 0.000 1.164 164 A CA 1.848 53.881 52.037 -0.005 0.000 0.643 164 A CB -0.505 18.531 19.000 0.060 0.000 0.806 164 A HN 0.589 nan 8.150 nan 0.000 0.451 165 D N -0.211 120.189 120.400 0.001 0.000 2.178 165 D HA -0.068 4.572 4.640 -0.000 0.000 0.202 165 D C 1.641 177.924 176.300 -0.028 0.000 0.974 165 D CA 0.963 54.985 54.000 0.037 0.000 0.841 165 D CB -0.188 40.661 40.800 0.082 0.000 0.953 165 D HN 0.519 nan 8.370 nan 0.000 0.478 166 I N 0.262 120.751 120.570 -0.135 0.000 2.439 166 I HA -0.154 4.016 4.170 -0.000 0.000 0.251 166 I C 1.438 177.461 176.117 -0.156 0.000 1.139 166 I CA 0.678 61.888 61.300 -0.150 0.000 1.438 166 I CB -0.094 37.772 38.000 -0.225 0.000 1.085 166 I HN -0.085 nan 8.210 nan 0.000 0.427 167 D N 0.641 120.915 120.400 -0.210 0.000 2.219 167 D HA -0.160 4.480 4.640 -0.000 0.000 0.205 167 D C 2.154 178.429 176.300 -0.042 0.000 0.970 167 D CA 0.804 54.744 54.000 -0.100 0.000 0.851 167 D CB -0.194 40.566 40.800 -0.067 0.000 0.943 167 D HN 0.262 nan 8.370 nan 0.000 0.488 168 R N 0.661 121.140 120.500 -0.035 0.000 2.066 168 R HA -0.007 4.333 4.340 -0.000 0.000 0.232 168 R C 1.824 178.118 176.300 -0.010 0.000 1.131 168 R CA 1.326 57.419 56.100 -0.011 0.000 0.955 168 R CB -0.068 30.233 30.300 0.002 0.000 0.851 168 R HN 0.058 nan 8.270 nan 0.000 0.432 169 A N 0.135 122.949 122.820 -0.009 0.000 2.235 169 A HA -0.061 4.259 4.320 -0.000 0.000 0.208 169 A C 0.654 178.238 177.584 -0.001 0.000 1.172 169 A CA 0.662 52.699 52.037 0.000 0.000 0.786 169 A CB -0.111 18.896 19.000 0.013 0.000 0.804 169 A HN 0.380 nan 8.150 nan 0.000 0.479 170 D N 0.720 121.115 120.400 -0.008 0.000 3.038 170 D HA 0.194 4.834 4.640 -0.000 0.000 0.243 170 D C -0.413 175.888 176.300 0.002 0.000 1.245 170 D CA 0.252 54.250 54.000 -0.004 0.000 0.871 170 D CB -0.298 40.499 40.800 -0.004 0.000 1.089 170 D HN 0.441 nan 8.370 nan 0.000 0.464 171 E N 0.284 120.488 120.200 0.006 0.000 2.448 171 E HA 0.117 4.467 4.350 -0.000 0.000 0.288 171 E C -0.693 175.924 176.600 0.029 0.000 0.936 171 E CA -0.550 55.859 56.400 0.016 0.000 0.809 171 E CB 1.116 30.826 29.700 0.015 0.000 1.408 171 E HN 0.245 nan 8.360 nan 0.000 0.393 172 T N 0.235 114.813 114.554 0.040 0.000 2.913 172 T HA 0.271 4.621 4.350 -0.000 0.000 0.297 172 T C 0.110 174.883 174.700 0.122 0.000 1.029 172 T CA -0.602 61.549 62.100 0.085 0.000 1.104 172 T CB 1.668 70.589 68.868 0.087 0.000 0.964 172 T HN 0.233 nan 8.240 nan 0.000 0.532 173 K N 2.433 122.911 120.400 0.129 0.000 2.221 173 K HA 0.455 4.775 4.320 -0.000 0.000 0.258 173 K C -0.913 175.733 176.600 0.078 0.000 0.944 173 K CA -0.910 55.428 56.287 0.084 0.000 0.823 173 K CB 1.065 33.591 32.500 0.044 0.000 1.113 173 K HN 0.705 nan 8.250 nan 0.000 0.431 174 I N 5.413 125.987 120.570 0.007 0.000 2.282 174 I HA 0.117 4.287 4.170 -0.000 0.000 0.290 174 I C 0.032 176.090 176.117 -0.098 0.000 1.090 174 I CA -0.522 60.701 61.300 -0.129 0.000 1.231 174 I CB 0.806 38.716 38.000 -0.150 0.000 1.434 174 I HN 0.502 nan 8.210 nan 0.000 0.487 175 K N 4.349 124.690 120.400 -0.098 0.000 2.518 175 K HA 0.218 4.538 4.320 -0.000 0.000 0.276 175 K C 0.321 176.880 176.600 -0.068 0.000 0.974 175 K CA -0.199 56.049 56.287 -0.066 0.000 0.986 175 K CB 0.484 32.950 32.500 -0.058 0.000 0.901 175 K HN 0.644 nan 8.250 nan 0.000 0.497 176 A N 1.748 124.540 122.820 -0.046 0.000 2.316 176 A HA 0.652 4.972 4.320 -0.000 0.000 0.284 176 A C 0.459 178.019 177.584 -0.040 0.000 1.115 176 A CA 0.372 52.385 52.037 -0.041 0.000 0.812 176 A CB 0.388 19.371 19.000 -0.028 0.000 1.064 176 A HN 0.833 nan 8.150 nan 0.000 0.489 177 G N 0.341 109.118 108.800 -0.039 0.000 2.612 177 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.686 177 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.686 177 G C 0.094 174.969 174.900 -0.041 0.000 1.274 177 G CA -0.012 45.067 45.100 -0.035 0.000 0.849 177 G HN 0.794 nan 8.290 nan 0.000 0.595 178 Q N 0.043 119.822 119.800 -0.036 0.000 2.541 178 Q HA 0.020 4.360 4.340 -0.000 0.000 0.215 178 Q C 2.554 178.529 176.000 -0.041 0.000 0.977 178 Q CA 1.044 56.825 55.803 -0.037 0.000 0.934 178 Q CB -0.152 28.568 28.738 -0.030 0.000 0.988 178 Q HN 0.974 nan 8.270 nan 0.000 0.521 179 G N 0.652 109.426 108.800 -0.044 0.000 2.450 179 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.220 179 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.220 179 G C 1.389 176.261 174.900 -0.047 0.000 1.130 179 G CA 1.034 46.108 45.100 -0.044 0.000 0.760 179 G HN 0.397 nan 8.290 nan 0.000 0.557 180 S N 1.192 116.855 115.700 -0.062 0.000 2.368 180 S HA -0.129 4.341 4.470 -0.000 0.000 0.226 180 S C 2.684 177.254 174.600 -0.051 0.000 1.044 180 S CA 1.996 60.149 58.200 -0.077 0.000 1.062 180 S CB -0.589 62.554 63.200 -0.095 0.000 0.931 180 S HN 0.679 nan 8.310 nan 0.000 0.440 181 A N 1.130 123.925 122.820 -0.041 0.000 2.125 181 A HA 0.005 4.324 4.320 -0.000 0.000 0.219 181 A C 2.026 179.596 177.584 -0.023 0.000 1.156 181 A CA 1.090 53.110 52.037 -0.028 0.000 0.671 181 A CB -0.399 18.586 19.000 -0.026 0.000 0.794 181 A HN 0.701 nan 8.150 nan 0.000 0.459 182 R N -1.566 118.918 120.500 -0.026 0.000 2.468 182 R HA 0.306 4.646 4.340 -0.000 0.000 0.280 182 R C 1.001 177.293 176.300 -0.013 0.000 0.963 182 R CA 0.456 56.542 56.100 -0.022 0.000 1.083 182 R CB 0.136 30.416 30.300 -0.033 0.000 1.200 182 R HN 0.595 nan 8.270 nan 0.000 0.541 183 G N 2.018 110.814 108.800 -0.007 0.000 2.157 183 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.239 183 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.239 183 G C 0.437 175.349 174.900 0.021 0.000 0.982 183 G CA -0.343 44.764 45.100 0.012 0.000 0.650 183 G HN 0.338 nan 8.290 nan 0.000 0.527 184 R N 0.068 120.568 120.500 -0.001 0.000 2.935 184 R HA 0.327 4.667 4.340 -0.000 0.000 0.354 184 R C 1.649 177.932 176.300 -0.029 0.000 1.206 184 R CA 0.068 56.169 56.100 0.002 0.000 1.082 184 R CB 0.367 30.660 30.300 -0.011 0.000 1.431 184 R HN 0.336 nan 8.270 nan 0.000 0.582 185 K N 0.446 120.810 120.400 -0.060 0.000 2.057 185 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 185 K C -0.164 176.229 176.600 -0.345 0.000 1.049 185 K CA 1.433 57.569 56.287 -0.251 0.000 0.931 185 K CB 0.186 32.447 32.500 -0.399 0.000 0.714 185 K HN 0.090 nan 8.250 nan 0.000 0.440 186 Y N -0.567 119.729 120.300 -0.006 0.000 2.602 186 Y HA 0.403 4.953 4.550 -0.000 0.000 0.330 186 Y C -0.079 175.818 175.900 -0.005 0.000 1.114 186 Y CA -1.039 57.058 58.100 -0.005 0.000 1.182 186 Y CB 1.436 39.894 38.460 -0.003 0.000 1.305 186 Y HN 0.011 nan 8.280 nan 0.000 0.502 187 R N 0.341 120.954 120.500 0.188 0.000 2.728 187 R HA 0.719 5.058 4.340 -0.000 0.000 0.274 187 R C -2.002 174.345 176.300 0.078 0.000 1.032 187 R CA -1.088 55.070 56.100 0.096 0.000 0.866 187 R CB 1.696 32.028 30.300 0.053 0.000 1.263 187 R HN 0.839 nan 8.270 nan 0.000 0.475 188 R N 0.547 121.075 120.500 0.046 0.000 2.710 188 R HA 0.605 4.945 4.340 -0.000 0.000 0.270 188 R C -2.865 173.445 176.300 0.017 0.000 1.021 188 R CA -2.041 54.078 56.100 0.031 0.000 0.889 188 R CB 1.453 31.769 30.300 0.026 0.000 1.243 188 R HN 0.497 nan 8.270 nan 0.000 0.464 189 P HA 0.096 nan 4.420 nan 0.000 0.269 189 P C -0.924 176.377 177.300 0.002 0.000 1.209 189 P CA -0.124 62.970 63.100 -0.010 0.000 0.776 189 P CB 0.745 32.433 31.700 -0.019 0.000 0.876 190 A N 2.089 124.906 122.820 -0.005 0.000 2.320 190 A HA 0.485 4.805 4.320 -0.000 0.000 0.287 190 A C 0.916 178.544 177.584 0.074 0.000 1.181 190 A CA 0.066 52.123 52.037 0.033 0.000 0.831 190 A CB -0.144 18.879 19.000 0.037 0.000 1.102 190 A HN 0.591 nan 8.150 nan 0.000 0.513 191 S N 3.491 119.251 115.700 0.101 0.000 3.574 191 S HA 0.584 5.054 4.470 -0.000 0.000 0.212 191 S C 0.400 175.050 174.600 0.085 0.000 1.056 191 S CA -0.497 57.789 58.200 0.144 0.000 1.501 191 S CB -0.514 62.738 63.200 0.087 0.000 0.931 191 S HN 0.566 nan 8.310 nan 0.000 0.630 192 I N 2.019 122.577 120.570 -0.021 0.000 2.588 192 I HA 0.242 4.412 4.170 -0.000 0.000 0.283 192 I C -0.473 175.505 176.117 -0.232 0.000 1.119 192 I CA -0.339 60.809 61.300 -0.255 0.000 1.419 192 I CB 0.632 38.370 38.000 -0.436 0.000 1.394 192 I HN 0.417 nan 8.210 nan 0.000 0.562 193 L N 7.626 128.622 121.223 -0.378 0.000 2.296 193 L HA 0.495 4.835 4.340 -0.000 0.000 0.286 193 L C -1.239 175.362 176.870 -0.449 0.000 1.023 193 L CA 0.179 54.873 54.840 -0.243 0.000 0.812 193 L CB 0.738 42.668 42.059 -0.214 0.000 1.223 193 L HN 0.214 nan 8.230 nan 0.000 0.421 194 F N 5.200 125.073 119.950 -0.129 0.000 2.361 194 F HA 0.493 5.020 4.527 -0.000 0.000 0.364 194 F C -0.042 175.676 175.800 -0.137 0.000 1.117 194 F CA -0.688 57.236 58.000 -0.126 0.000 1.071 194 F CB 1.546 40.574 39.000 0.046 0.000 1.188 194 F HN 0.120 nan 8.300 nan 0.000 0.464 195 V N 3.557 123.373 119.914 -0.163 0.000 2.328 195 V HA 0.409 4.529 4.120 -0.000 0.000 0.278 195 V C 0.287 176.398 176.094 0.028 0.000 1.021 195 V CA -0.588 61.626 62.300 -0.144 0.000 0.838 195 V CB 0.936 32.494 31.823 -0.443 0.000 0.999 195 V HN 0.907 nan 8.190 nan 0.000 0.447 196 T N 1.276 115.898 114.554 0.114 0.000 2.855 196 T HA 0.446 4.796 4.350 -0.000 0.000 0.275 196 T C 0.924 175.703 174.700 0.130 0.000 1.022 196 T CA 0.215 62.413 62.100 0.164 0.000 0.977 196 T CB 1.757 70.741 68.868 0.192 0.000 1.559 196 T HN 0.437 nan 8.240 nan 0.000 0.600 197 S N -1.321 114.451 115.700 0.120 0.000 2.830 197 S HA 0.126 4.596 4.470 -0.000 0.000 0.249 197 S C 1.077 175.719 174.600 0.071 0.000 1.084 197 S CA 0.140 58.398 58.200 0.096 0.000 0.852 197 S CB -0.261 62.997 63.200 0.096 0.000 0.802 197 S HN 0.645 nan 8.310 nan 0.000 0.481 198 D N 1.202 121.641 120.400 0.065 0.000 2.202 198 D HA 0.228 4.868 4.640 -0.000 0.000 0.214 198 D C 0.211 176.533 176.300 0.037 0.000 0.967 198 D CA 0.898 54.926 54.000 0.046 0.000 0.871 198 D CB 0.232 41.055 40.800 0.038 0.000 1.020 198 D HN 0.517 nan 8.370 nan 0.000 0.474 199 E N -0.460 119.763 120.200 0.038 0.000 2.372 199 E HA 0.341 4.691 4.350 -0.000 0.000 0.279 199 E C -2.745 173.874 176.600 0.032 0.000 0.946 199 E CA -1.851 54.565 56.400 0.026 0.000 0.769 199 E CB 2.950 32.655 29.700 0.008 0.000 1.230 199 E HN -0.208 nan 8.360 nan 0.000 0.442 200 P HA -0.048 nan 4.420 nan 0.000 0.265 200 P C -0.520 176.781 177.300 0.003 0.000 1.193 200 P CA 0.061 63.180 63.100 0.032 0.000 0.765 200 P CB 0.566 32.278 31.700 0.020 0.000 0.823 201 S N 2.171 117.877 115.700 0.010 0.000 2.519 201 S HA 0.008 4.478 4.470 -0.000 0.000 0.310 201 S C 1.463 175.986 174.600 -0.127 0.000 1.201 201 S CA 0.200 58.346 58.200 -0.090 0.000 1.179 201 S CB -0.854 62.281 63.200 -0.109 0.000 1.104 201 S HN 0.558 nan 8.310 nan 0.000 0.527 202 T N 3.213 117.696 114.554 -0.119 0.000 2.881 202 T HA -0.065 4.285 4.350 -0.000 0.000 0.270 202 T C 1.930 176.545 174.700 -0.142 0.000 1.068 202 T CA 0.945 62.982 62.100 -0.105 0.000 1.131 202 T CB -0.428 68.389 68.868 -0.085 0.000 0.871 202 T HN 0.664 nan 8.240 nan 0.000 0.479 203 A N 1.602 124.300 122.820 -0.203 0.000 1.930 203 A HA 0.454 4.774 4.320 -0.000 0.000 0.217 203 A C 2.667 180.098 177.584 -0.255 0.000 1.175 203 A CA 1.516 53.415 52.037 -0.231 0.000 0.627 203 A CB -1.063 17.751 19.000 -0.310 0.000 0.815 203 A HN 0.709 nan 8.150 nan 0.000 0.443 204 A N 0.255 122.867 122.820 -0.348 0.000 2.044 204 A HA 0.070 4.390 4.320 -0.000 0.000 0.213 204 A C 2.079 179.473 177.584 -0.315 0.000 1.169 204 A CA 0.861 52.605 52.037 -0.489 0.000 0.724 204 A CB -0.405 17.922 19.000 -1.121 0.000 0.840 204 A HN 0.655 nan 8.150 nan 0.000 0.463 205 R N 0.247 120.633 120.500 -0.191 0.000 2.133 205 R HA -0.218 4.122 4.340 -0.000 0.000 0.247 205 R C 1.442 177.712 176.300 -0.051 0.000 1.151 205 R CA 2.134 58.184 56.100 -0.084 0.000 0.971 205 R CB -0.748 29.519 30.300 -0.055 0.000 0.866 205 R HN 0.388 nan 8.270 nan 0.000 0.447 206 N N 0.218 118.881 118.700 -0.062 0.000 2.521 206 N HA 0.076 4.816 4.740 -0.000 0.000 0.188 206 N C -0.168 175.331 175.510 -0.018 0.000 1.146 206 N CA 0.053 53.081 53.050 -0.036 0.000 0.893 206 N CB 0.058 38.521 38.487 -0.039 0.000 0.975 206 N HN 0.177 nan 8.380 nan 0.000 0.451 207 L N 1.014 122.227 121.223 -0.016 0.000 2.490 207 L HA 0.102 4.442 4.340 -0.000 0.000 0.274 207 L C 0.626 177.521 176.870 0.043 0.000 1.201 207 L CA -0.705 54.152 54.840 0.028 0.000 0.869 207 L CB 0.272 42.368 42.059 0.062 0.000 1.123 207 L HN 0.088 nan 8.230 nan 0.000 0.484 208 A N 3.132 125.974 122.820 0.036 0.000 2.553 208 A HA 0.336 4.656 4.320 -0.000 0.000 0.258 208 A C 1.358 178.966 177.584 0.040 0.000 1.069 208 A CA 0.631 52.683 52.037 0.025 0.000 0.767 208 A CB -0.694 18.312 19.000 0.010 0.000 0.997 208 A HN 1.171 nan 8.150 nan 0.000 0.512 209 G N 1.326 110.150 108.800 0.040 0.000 2.212 209 G HA2 0.078 4.038 3.960 -0.000 0.000 0.266 209 G HA3 0.078 4.038 3.960 -0.000 0.000 0.266 209 G C 0.697 175.646 174.900 0.082 0.000 0.978 209 G CA 0.630 45.761 45.100 0.051 0.000 0.632 209 G HN 2.246 nan 8.290 nan 0.000 0.537 210 A N -0.116 122.772 122.820 0.114 0.000 2.425 210 A HA 0.534 4.854 4.320 -0.000 0.000 0.242 210 A C 0.105 177.777 177.584 0.145 0.000 1.077 210 A CA 0.624 52.777 52.037 0.195 0.000 0.781 210 A CB 0.374 19.529 19.000 0.258 0.000 1.020 210 A HN 0.334 nan 8.150 nan 0.000 0.494 211 D N 0.408 120.917 120.400 0.182 0.000 2.896 211 D HA 0.437 5.077 4.640 -0.000 0.000 0.241 211 D C -0.907 175.493 176.300 0.167 0.000 1.188 211 D CA -0.095 53.975 54.000 0.117 0.000 0.879 211 D CB 2.118 42.955 40.800 0.062 0.000 1.553 211 D HN 0.488 nan 8.370 nan 0.000 0.515 212 V N -0.694 119.290 119.914 0.116 0.000 2.630 212 V HA 1.009 5.129 4.120 -0.000 0.000 0.305 212 V C -0.369 175.767 176.094 0.069 0.000 1.046 212 V CA -0.420 61.955 62.300 0.125 0.000 0.934 212 V CB 1.359 33.229 31.823 0.077 0.000 1.003 212 V HN 0.692 nan 8.190 nan 0.000 0.451 213 A N 2.511 125.368 122.820 0.062 0.000 2.602 213 A HA 0.858 5.178 4.320 -0.000 0.000 0.290 213 A C -0.419 177.188 177.584 0.038 0.000 1.114 213 A CA -0.564 51.492 52.037 0.031 0.000 0.683 213 A CB 1.716 20.716 19.000 0.001 0.000 1.281 213 A HN 0.930 nan 8.150 nan 0.000 0.416 214 T N 0.541 115.118 114.554 0.037 0.000 2.856 214 T HA 0.542 4.892 4.350 -0.000 0.000 0.283 214 T C 1.363 176.098 174.700 0.058 0.000 1.008 214 T CA 0.388 62.520 62.100 0.052 0.000 0.997 214 T CB 1.544 70.440 68.868 0.048 0.000 0.992 214 T HN 1.418 nan 8.240 nan 0.000 0.454 215 A N 2.096 124.968 122.820 0.087 0.000 2.024 215 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 215 A C 2.363 179.996 177.584 0.081 0.000 1.164 215 A CA 2.191 54.296 52.037 0.114 0.000 0.643 215 A CB -0.745 18.347 19.000 0.153 0.000 0.806 215 A HN 0.840 nan 8.150 nan 0.000 0.451 216 S N 0.130 115.866 115.700 0.061 0.000 2.436 216 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 216 S C 1.318 175.939 174.600 0.035 0.000 1.014 216 S CA 1.076 59.303 58.200 0.045 0.000 0.950 216 S CB -0.258 62.965 63.200 0.038 0.000 0.784 216 S HN 0.827 nan 8.310 nan 0.000 0.504 217 E N 0.442 120.662 120.200 0.034 0.000 2.676 217 E HA 0.353 4.703 4.350 -0.000 0.000 0.222 217 E C 0.019 176.632 176.600 0.021 0.000 0.968 217 E CA -0.404 56.011 56.400 0.024 0.000 1.090 217 E CB 0.345 30.057 29.700 0.020 0.000 1.066 217 E HN 0.249 nan 8.360 nan 0.000 0.496 218 V N 3.131 123.061 119.914 0.026 0.000 2.557 218 V HA 0.025 4.145 4.120 -0.000 0.000 0.301 218 V C -0.505 175.596 176.094 0.011 0.000 1.026 218 V CA 0.170 62.479 62.300 0.015 0.000 1.137 218 V CB -0.204 31.627 31.823 0.014 0.000 0.917 218 V HN 0.537 nan 8.190 nan 0.000 0.484 219 N N 3.681 122.383 118.700 0.004 0.000 2.741 219 N HA 0.424 5.164 4.740 -0.000 0.000 0.310 219 N C 0.693 176.201 175.510 -0.002 0.000 1.295 219 N CA -0.086 52.965 53.050 0.002 0.000 0.893 219 N CB 0.590 39.079 38.487 0.003 0.000 1.247 219 N HN 0.420 nan 8.380 nan 0.000 0.596 220 T N -0.536 114.016 114.554 -0.003 0.000 2.759 220 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 220 T C 1.138 175.837 174.700 -0.000 0.000 1.042 220 T CA 1.457 63.555 62.100 -0.004 0.000 1.140 220 T CB -0.320 68.546 68.868 -0.004 0.000 0.864 220 T HN 0.525 nan 8.240 nan 0.000 0.455 221 E N 0.715 120.916 120.200 0.002 0.000 2.106 221 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 221 E C 2.011 178.613 176.600 0.004 0.000 0.984 221 E CA 0.938 57.340 56.400 0.005 0.000 0.806 221 E CB -0.079 29.624 29.700 0.006 0.000 0.750 221 E HN 0.460 nan 8.360 nan 0.000 0.458 222 D N 0.642 121.041 120.400 -0.002 0.000 2.092 222 D HA -0.158 4.482 4.640 -0.000 0.000 0.193 222 D C 1.935 178.222 176.300 -0.020 0.000 0.994 222 D CA 0.872 54.865 54.000 -0.011 0.000 0.828 222 D CB -0.106 40.682 40.800 -0.020 0.000 0.963 222 D HN 0.087 nan 8.370 nan 0.000 0.450 223 L N 0.200 121.412 121.223 -0.017 0.000 2.093 223 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 223 L C 1.208 178.080 176.870 0.004 0.000 1.085 223 L CA 0.850 55.682 54.840 -0.013 0.000 0.755 223 L CB -0.976 41.082 42.059 -0.002 0.000 0.904 223 L HN -0.085 nan 8.230 nan 0.000 0.435 224 A N 0.269 123.095 122.820 0.010 0.000 3.159 224 A HA 0.489 4.809 4.320 -0.000 0.000 0.330 224 A C -2.377 175.219 177.584 0.020 0.000 1.032 224 A CA -1.080 50.970 52.037 0.021 0.000 0.841 224 A CB -0.182 18.827 19.000 0.016 0.000 1.093 224 A HN -0.041 nan 8.150 nan 0.000 0.478 225 P HA 0.104 nan 4.420 nan 0.000 0.261 225 P C 1.075 178.382 177.300 0.013 0.000 1.183 225 P CA 2.103 65.215 63.100 0.020 0.000 0.761 225 P CB 0.592 32.309 31.700 0.028 0.000 0.785 226 G N 3.182 111.988 108.800 0.009 0.000 2.148 226 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.254 226 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.254 226 G C 0.860 175.763 174.900 0.005 0.000 0.981 226 G CA 0.352 45.455 45.100 0.005 0.000 0.670 226 G HN 1.022 nan 8.290 nan 0.000 0.528 227 G N -1.494 107.311 108.800 0.008 0.000 2.176 227 G HA2 0.181 4.141 3.960 -0.000 0.000 0.253 227 G HA3 0.181 4.141 3.960 -0.000 0.000 0.253 227 G C 0.733 175.639 174.900 0.010 0.000 0.979 227 G CA 1.209 46.313 45.100 0.007 0.000 0.641 227 G HN 2.320 nan 8.290 nan 0.000 0.530 228 A N 1.312 124.139 122.820 0.012 0.000 2.310 228 A HA 0.716 5.036 4.320 -0.000 0.000 0.300 228 A C -1.521 176.081 177.584 0.030 0.000 1.269 228 A CA -0.969 51.078 52.037 0.016 0.000 0.909 228 A CB 0.550 19.555 19.000 0.009 0.000 1.144 228 A HN 0.203 nan 8.150 nan 0.000 0.540 229 P HA 0.356 nan 4.420 nan 0.000 0.272 229 P C 0.736 178.070 177.300 0.057 0.000 1.240 229 P CA 1.144 64.265 63.100 0.036 0.000 0.791 229 P CB 0.577 32.293 31.700 0.027 0.000 0.978 230 G N 0.067 108.900 108.800 0.054 0.000 2.401 230 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.283 230 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.283 230 G C -0.114 174.829 174.900 0.072 0.000 1.117 230 G CA -0.474 44.662 45.100 0.061 0.000 1.051 230 G HN 0.694 nan 8.290 nan 0.000 0.510 231 R N -0.014 120.497 120.500 0.018 0.000 2.390 231 R HA 0.512 4.852 4.340 -0.000 0.000 0.291 231 R C 0.649 176.678 176.300 -0.453 0.000 1.070 231 R CA -1.024 55.026 56.100 -0.083 0.000 1.014 231 R CB 0.382 30.661 30.300 -0.036 0.000 1.007 231 R HN 0.418 nan 8.270 nan 0.000 0.466 232 L N 4.877 125.426 121.223 -1.124 0.000 2.600 232 L HA 0.126 4.466 4.340 -0.000 0.000 0.278 232 L C -0.869 175.634 176.870 -0.612 0.000 1.139 232 L CA 1.080 55.387 54.840 -0.889 0.000 0.933 232 L CB 0.251 41.672 42.059 -1.064 0.000 1.266 232 L HN 0.671 nan 8.230 nan 0.000 0.471 233 T N 3.494 117.786 114.554 -0.436 0.000 2.937 233 T HA 0.661 5.011 4.350 -0.000 0.000 0.283 233 T C -0.763 173.682 174.700 -0.425 0.000 1.012 233 T CA -0.513 61.323 62.100 -0.440 0.000 0.997 233 T CB 2.069 70.727 68.868 -0.350 0.000 1.136 233 T HN 0.444 nan 8.240 nan 0.000 0.551 234 V N 1.847 121.440 119.914 -0.535 0.000 2.577 234 V HA 0.616 4.736 4.120 -0.000 0.000 0.294 234 V C -1.895 173.993 176.094 -0.344 0.000 1.052 234 V CA -0.792 61.270 62.300 -0.397 0.000 0.891 234 V CB 0.279 31.766 31.823 -0.559 0.000 1.017 234 V HN 0.732 nan 8.190 nan 0.000 0.436 235 F N 3.180 123.027 119.950 -0.172 0.000 2.403 235 F HA 0.672 5.199 4.527 0.000 0.000 0.326 235 F C 1.029 176.777 175.800 -0.088 0.000 1.081 235 F CA -0.280 57.668 58.000 -0.086 0.000 1.041 235 F CB 1.937 40.915 39.000 -0.037 0.000 1.234 235 F HN 0.422 nan 8.300 nan 0.000 0.503 236 T N 0.581 115.251 114.554 0.193 0.000 2.909 236 T HA 0.091 4.441 4.350 -0.000 0.000 0.286 236 T C 1.146 175.930 174.700 0.139 0.000 1.002 236 T CA -0.370 61.812 62.100 0.137 0.000 1.074 236 T CB 1.137 70.111 68.868 0.177 0.000 0.984 236 T HN 0.760 nan 8.240 nan 0.000 0.495 237 E N 1.820 122.076 120.200 0.094 0.000 2.086 237 E HA -0.153 4.197 4.350 -0.000 0.000 0.200 237 E C 1.928 178.565 176.600 0.062 0.000 1.012 237 E CA 1.592 58.027 56.400 0.058 0.000 0.812 237 E CB -0.014 29.712 29.700 0.042 0.000 0.743 237 E HN 0.571 nan 8.360 nan 0.000 0.453 238 S N -0.169 115.579 115.700 0.079 0.000 2.402 238 S HA -0.088 4.382 4.470 -0.000 0.000 0.229 238 S C 1.836 176.497 174.600 0.102 0.000 1.021 238 S CA 0.765 59.011 58.200 0.076 0.000 0.974 238 S CB -0.062 63.183 63.200 0.074 0.000 0.800 238 S HN 0.449 nan 8.310 nan 0.000 0.484 239 A N 1.772 124.681 122.820 0.148 0.000 1.873 239 A HA 0.017 4.337 4.320 -0.000 0.000 0.215 239 A C 2.045 179.771 177.584 0.237 0.000 1.186 239 A CA 0.949 53.116 52.037 0.217 0.000 0.616 239 A CB -0.782 18.389 19.000 0.284 0.000 0.823 239 A HN 0.430 nan 8.150 nan 0.000 0.442 240 L N -0.393 120.931 121.223 0.168 0.000 2.081 240 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 240 L C 2.711 179.579 176.870 -0.003 0.000 1.080 240 L CA 2.378 57.184 54.840 -0.056 0.000 0.754 240 L CB -1.159 40.795 42.059 -0.174 0.000 0.893 240 L HN 0.446 nan 8.230 nan 0.000 0.433 241 A N -0.544 122.293 122.820 0.028 0.000 1.854 241 A HA -0.247 4.073 4.320 -0.000 0.000 0.214 241 A C 2.218 179.833 177.584 0.051 0.000 1.192 241 A CA 1.446 53.501 52.037 0.029 0.000 0.611 241 A CB -0.592 18.423 19.000 0.025 0.000 0.832 241 A HN 0.533 nan 8.150 nan 0.000 0.442 242 E N -0.400 119.842 120.200 0.070 0.000 2.153 242 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 242 E C 1.605 178.251 176.600 0.077 0.000 0.988 242 E CA 1.154 57.596 56.400 0.070 0.000 0.811 242 E CB -0.113 29.634 29.700 0.079 0.000 0.746 242 E HN 0.257 nan 8.360 nan 0.000 0.466 243 V N 0.480 120.460 119.914 0.110 0.000 3.141 243 V HA -0.134 3.986 4.120 -0.000 0.000 0.265 243 V C 1.995 178.116 176.094 0.045 0.000 1.126 243 V CA 1.271 63.637 62.300 0.109 0.000 1.141 243 V CB -0.254 31.703 31.823 0.223 0.000 0.743 243 V HN 0.446 nan 8.190 nan 0.000 0.492 244 A N -0.514 122.338 122.820 0.053 0.000 1.930 244 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 244 A C 1.904 179.492 177.584 0.007 0.000 1.175 244 A CA 1.376 53.434 52.037 0.034 0.000 0.627 244 A CB -0.261 18.768 19.000 0.048 0.000 0.815 244 A HN 0.624 nan 8.150 nan 0.000 0.443 245 E N -0.240 119.968 120.200 0.013 0.000 2.403 245 E HA 0.059 4.409 4.350 -0.000 0.000 0.188 245 E C 0.266 176.866 176.600 0.000 0.000 1.056 245 E CA -0.410 55.993 56.400 0.006 0.000 0.892 245 E CB 0.249 29.956 29.700 0.012 0.000 1.049 245 E HN 0.334 nan 8.360 nan 0.000 0.465 246 R N 0.000 120.496 120.500 -0.007 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 246 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535