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 1oo6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDIISVALKR HSTKAFDASK KLTPEQAEQI KTLLQYSPSS TNSQPWHFIV DATA SEQUENCE ASTEEGKARV AKSAAGNYVF NERKMLDASH VVVFCAKTAM DDVWLKLVVD DATA SEQUENCE QEDADGRFAT PEAKAANDKG RKFFADMHRK DLHDDAEWMA KQVYLNVGNF DATA SEQUENCE LLGVAALGLD AVPIEGFDAA ILDAEFGLKE KGYTSLVVVP VGHHSVEDFN DATA SEQUENCE ATLPKSRLPQ NITLTEV 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 D N -0.538 119.858 120.400 -0.006 0.000 2.932 2 D HA 0.230 4.869 4.640 -0.002 0.000 0.294 2 D C 1.309 177.603 176.300 -0.010 0.000 1.119 2 D CA 0.780 54.774 54.000 -0.009 0.000 0.980 2 D CB 0.308 41.102 40.800 -0.011 0.000 1.361 2 D HN 0.326 nan 8.370 nan 0.000 0.466 3 I N 0.767 121.331 120.570 -0.011 0.000 2.756 3 I HA -0.057 4.112 4.170 -0.002 0.000 0.262 3 I C 1.709 177.821 176.117 -0.009 0.000 1.225 3 I CA 0.600 61.892 61.300 -0.013 0.000 1.472 3 I CB -0.543 37.450 38.000 -0.013 0.000 1.094 3 I HN 0.122 nan 8.210 nan 0.000 0.454 4 I N 0.917 121.484 120.570 -0.006 0.000 2.252 4 I HA -0.176 3.993 4.170 -0.002 0.000 0.245 4 I C 2.455 178.570 176.117 -0.004 0.000 1.102 4 I CA 1.194 62.492 61.300 -0.003 0.000 1.385 4 I CB -1.296 36.703 38.000 -0.001 0.000 1.064 4 I HN 0.265 nan 8.210 nan 0.000 0.414 5 S N 0.899 116.596 115.700 -0.005 0.000 2.368 5 S HA -0.105 4.364 4.470 -0.002 0.000 0.225 5 S C 2.276 176.874 174.600 -0.005 0.000 1.030 5 S CA 1.043 59.240 58.200 -0.004 0.000 0.999 5 S CB -0.440 62.757 63.200 -0.005 0.000 0.844 5 S HN 0.243 nan 8.310 nan 0.000 0.459 6 V N 2.133 122.042 119.914 -0.008 0.000 2.332 6 V HA -0.220 3.899 4.120 -0.002 0.000 0.248 6 V C 2.677 178.765 176.094 -0.011 0.000 1.055 6 V CA 1.773 64.066 62.300 -0.012 0.000 1.038 6 V CB -1.234 30.575 31.823 -0.022 0.000 0.651 6 V HN 0.556 nan 8.190 nan 0.000 0.450 7 A N -0.536 122.278 122.820 -0.010 0.000 1.930 7 A HA -0.093 4.226 4.320 -0.002 0.000 0.217 7 A C 2.167 179.751 177.584 -0.000 0.000 1.175 7 A CA 1.555 53.588 52.037 -0.006 0.000 0.627 7 A CB -0.451 18.547 19.000 -0.004 0.000 0.815 7 A HN 0.512 nan 8.150 nan 0.000 0.443 8 L N -1.153 120.070 121.223 0.000 0.000 2.313 8 L HA -0.041 4.298 4.340 -0.002 0.000 0.214 8 L C 2.125 178.996 176.870 0.002 0.000 1.119 8 L CA 0.890 55.730 54.840 0.001 0.000 0.809 8 L CB -0.131 41.928 42.059 -0.001 0.000 0.933 8 L HN 0.314 nan 8.230 nan 0.000 0.449 9 K N 0.376 120.778 120.400 0.004 0.000 2.348 9 K HA 0.077 4.397 4.320 -0.002 0.000 0.194 9 K C 0.709 177.331 176.600 0.038 0.000 1.052 9 K CA -0.199 56.093 56.287 0.007 0.000 1.004 9 K CB 0.345 32.846 32.500 0.003 0.000 0.873 9 K HN 0.325 nan 8.250 nan 0.000 0.523 10 R N 2.063 122.585 120.500 0.036 0.000 2.827 10 R HA 0.054 4.393 4.340 -0.002 0.000 0.269 10 R C 0.144 176.505 176.300 0.102 0.000 1.048 10 R CA 0.118 56.247 56.100 0.049 0.000 1.173 10 R CB 0.141 30.431 30.300 -0.017 0.000 1.070 10 R HN 0.098 nan 8.270 nan 0.000 0.498 11 H N -1.911 117.110 119.070 -0.082 0.000 2.967 11 H HA 0.258 4.813 4.556 -0.002 0.000 0.318 11 H C -1.581 173.690 175.328 -0.095 0.000 1.375 11 H CA -1.056 54.938 56.048 -0.091 0.000 1.132 11 H CB 1.057 30.742 29.762 -0.127 0.000 1.848 11 H HN 0.565 nan 8.280 nan 0.000 0.524 12 S N 2.035 117.629 115.700 -0.177 0.000 2.400 12 S HA 0.196 4.665 4.470 -0.002 0.000 0.295 12 S C 0.213 174.634 174.600 -0.298 0.000 1.113 12 S CA -0.210 57.866 58.200 -0.207 0.000 1.064 12 S CB -0.114 63.056 63.200 -0.050 0.000 0.990 12 S HN 0.657 nan 8.310 nan 0.000 0.502 13 T N 1.970 116.221 114.554 -0.504 0.000 2.916 13 T HA 0.250 4.599 4.350 -0.002 0.000 0.303 13 T C 0.850 175.332 174.700 -0.364 0.000 1.025 13 T CA -0.593 61.208 62.100 -0.498 0.000 1.142 13 T CB 0.664 69.050 68.868 -0.803 0.000 0.947 13 T HN 0.345 nan 8.240 nan 0.000 0.544 14 K N 0.934 121.118 120.400 -0.359 0.000 2.361 14 K HA 0.404 4.723 4.320 -0.002 0.000 0.194 14 K C 0.545 177.034 176.600 -0.184 0.000 1.032 14 K CA 0.123 56.230 56.287 -0.301 0.000 1.048 14 K CB 0.691 32.788 32.500 -0.673 0.000 0.842 14 K HN 0.837 nan 8.250 nan 0.000 0.526 15 A N 0.847 123.514 122.820 -0.256 0.000 2.488 15 A HA 0.652 4.971 4.320 -0.002 0.000 0.295 15 A C -1.433 176.038 177.584 -0.189 0.000 1.045 15 A CA -0.689 51.293 52.037 -0.091 0.000 0.703 15 A CB 0.702 19.703 19.000 0.001 0.000 1.271 15 A HN 0.020 nan 8.150 nan 0.000 0.400 16 F N 0.948 120.934 119.950 0.060 0.000 2.470 16 F HA 0.457 4.983 4.527 -0.002 0.000 0.329 16 F C 0.408 176.238 175.800 0.050 0.000 1.072 16 F CA -0.215 57.821 58.000 0.060 0.000 0.989 16 F CB 1.769 40.795 39.000 0.044 0.000 1.193 16 F HN 0.560 nan 8.300 nan 0.000 0.481 17 D N 1.950 122.504 120.400 0.256 0.000 2.441 17 D HA 0.296 4.935 4.640 -0.002 0.000 0.221 17 D C 0.835 177.224 176.300 0.148 0.000 1.156 17 D CA -0.011 54.074 54.000 0.142 0.000 0.896 17 D CB 1.356 42.200 40.800 0.073 0.000 1.028 17 D HN 0.627 nan 8.370 nan 0.000 0.509 18 A N 2.913 125.802 122.820 0.115 0.000 2.076 18 A HA -0.183 4.136 4.320 -0.002 0.000 0.220 18 A C 2.036 179.653 177.584 0.054 0.000 1.160 18 A CA 1.860 53.941 52.037 0.075 0.000 0.653 18 A CB -0.312 18.721 19.000 0.053 0.000 0.801 18 A HN 0.564 nan 8.150 nan 0.000 0.455 19 S N -1.617 114.112 115.700 0.049 0.000 2.496 19 S HA 0.119 4.588 4.470 -0.002 0.000 0.224 19 S C 0.544 175.163 174.600 0.032 0.000 0.996 19 S CA 0.230 58.448 58.200 0.030 0.000 0.927 19 S CB -0.037 63.173 63.200 0.016 0.000 0.774 19 S HN 0.225 nan 8.310 nan 0.000 0.524 20 K N 2.995 123.430 120.400 0.057 0.000 2.250 20 K HA 0.409 4.728 4.320 -0.002 0.000 0.280 20 K C -0.353 176.343 176.600 0.159 0.000 1.098 20 K CA -0.103 56.223 56.287 0.065 0.000 0.916 20 K CB 0.689 33.207 32.500 0.030 0.000 1.209 20 K HN 0.185 nan 8.250 nan 0.000 0.461 21 K N 2.352 122.823 120.400 0.118 0.000 2.095 21 K HA 0.404 4.723 4.320 -0.002 0.000 0.252 21 K C 0.335 177.026 176.600 0.151 0.000 0.977 21 K CA -0.789 55.580 56.287 0.137 0.000 0.900 21 K CB 1.166 33.722 32.500 0.095 0.000 1.060 21 K HN 0.359 nan 8.250 nan 0.000 0.449 22 L N 0.984 122.282 121.223 0.125 0.000 2.467 22 L HA 0.085 4.424 4.340 -0.002 0.000 0.270 22 L C 1.248 178.135 176.870 0.029 0.000 1.205 22 L CA 0.070 54.929 54.840 0.032 0.000 0.828 22 L CB 0.269 42.231 42.059 -0.162 0.000 1.101 22 L HN 0.592 nan 8.230 nan 0.000 0.479 23 T N 1.687 116.247 114.554 0.009 0.000 2.813 23 T HA 0.138 4.487 4.350 -0.002 0.000 0.297 23 T C -1.493 173.197 174.700 -0.018 0.000 1.036 23 T CA -1.335 60.767 62.100 0.003 0.000 1.044 23 T CB 1.240 70.108 68.868 0.000 0.000 0.993 23 T HN 0.404 nan 8.240 nan 0.000 0.535 24 P HA -0.068 nan 4.420 nan 0.000 0.216 24 P C 1.414 178.695 177.300 -0.031 0.000 1.150 24 P CA 0.881 63.974 63.100 -0.011 0.000 0.837 24 P CB 0.198 31.895 31.700 -0.004 0.000 0.786 25 E N -0.351 119.828 120.200 -0.034 0.000 2.072 25 E HA -0.167 4.182 4.350 -0.002 0.000 0.191 25 E C 2.124 178.685 176.600 -0.066 0.000 0.985 25 E CA 1.086 57.460 56.400 -0.043 0.000 0.801 25 E CB -0.497 29.181 29.700 -0.037 0.000 0.750 25 E HN 0.405 nan 8.360 nan 0.000 0.452 26 Q N 0.194 119.949 119.800 -0.075 0.000 2.135 26 Q HA -0.137 4.202 4.340 -0.002 0.000 0.204 26 Q C 2.125 178.027 176.000 -0.163 0.000 0.981 26 Q CA 1.506 57.243 55.803 -0.110 0.000 0.856 26 Q CB -0.181 28.494 28.738 -0.105 0.000 0.902 26 Q HN 0.218 nan 8.270 nan 0.000 0.425 27 A N 0.927 123.634 122.820 -0.188 0.000 1.940 27 A HA -0.219 4.101 4.320 -0.002 0.000 0.219 27 A C 1.910 179.403 177.584 -0.152 0.000 1.176 27 A CA 1.381 53.258 52.037 -0.267 0.000 0.631 27 A CB -0.281 18.613 19.000 -0.175 0.000 0.814 27 A HN 0.209 nan 8.150 nan 0.000 0.446 28 E N -0.174 119.968 120.200 -0.096 0.000 2.107 28 E HA -0.143 4.206 4.350 -0.002 0.000 0.191 28 E C 2.226 178.782 176.600 -0.072 0.000 0.982 28 E CA 1.101 57.460 56.400 -0.068 0.000 0.809 28 E CB -0.370 29.302 29.700 -0.047 0.000 0.756 28 E HN 0.791 nan 8.360 nan 0.000 0.459 29 Q N 0.435 120.185 119.800 -0.083 0.000 2.084 29 Q HA -0.133 4.206 4.340 -0.002 0.000 0.202 29 Q C 2.463 178.417 176.000 -0.077 0.000 0.978 29 Q CA 1.618 57.373 55.803 -0.081 0.000 0.844 29 Q CB -0.432 28.251 28.738 -0.091 0.000 0.898 29 Q HN 0.439 nan 8.270 nan 0.000 0.426 30 I N -1.599 118.917 120.570 -0.089 0.000 2.394 30 I HA -0.205 3.964 4.170 -0.002 0.000 0.251 30 I C 1.832 177.944 176.117 -0.007 0.000 1.136 30 I CA 1.325 62.619 61.300 -0.010 0.000 1.425 30 I CB -0.211 37.786 38.000 -0.005 0.000 1.079 30 I HN -0.028 nan 8.210 nan 0.000 0.425 31 K N 0.972 121.314 120.400 -0.097 0.000 2.103 31 K HA -0.049 4.270 4.320 -0.002 0.000 0.204 31 K C 2.148 178.668 176.600 -0.133 0.000 1.052 31 K CA 1.842 58.026 56.287 -0.171 0.000 0.945 31 K CB -0.274 32.152 32.500 -0.124 0.000 0.722 31 K HN 0.361 nan 8.250 nan 0.000 0.443 32 T N 2.000 116.529 114.554 -0.042 0.000 2.788 32 T HA -0.105 4.244 4.350 -0.002 0.000 0.268 32 T C 1.701 176.446 174.700 0.076 0.000 1.044 32 T CA 0.783 62.917 62.100 0.057 0.000 1.139 32 T CB -0.092 68.782 68.868 0.011 0.000 0.867 32 T HN -0.016 nan 8.240 nan 0.000 0.454 33 L N 0.940 122.169 121.223 0.010 0.000 2.017 33 L HA 0.041 4.380 4.340 -0.002 0.000 0.208 33 L C 2.306 179.152 176.870 -0.040 0.000 1.073 33 L CA 1.442 56.307 54.840 0.042 0.000 0.745 33 L CB -1.140 40.974 42.059 0.093 0.000 0.894 33 L HN 0.293 nan 8.230 nan 0.000 0.432 34 L N -1.375 119.691 121.223 -0.263 0.000 2.012 34 L HA -0.279 4.060 4.340 -0.002 0.000 0.210 34 L C 2.570 179.013 176.870 -0.711 0.000 1.073 34 L CA 1.502 55.836 54.840 -0.843 0.000 0.748 34 L CB -0.468 40.695 42.059 -1.493 0.000 0.891 34 L HN 0.331 nan 8.230 nan 0.000 0.431 35 Q N -0.695 118.890 119.800 -0.359 0.000 2.137 35 Q HA -0.148 4.191 4.340 -0.002 0.000 0.198 35 Q C 1.649 177.587 176.000 -0.103 0.000 0.960 35 Q CA 1.515 57.238 55.803 -0.134 0.000 0.847 35 Q CB -0.170 28.506 28.738 -0.103 0.000 0.915 35 Q HN 0.475 nan 8.270 nan 0.000 0.448 36 Y N 0.056 120.362 120.300 0.009 0.000 2.502 36 Y HA 0.212 4.762 4.550 -0.001 0.000 0.295 36 Y C 0.703 176.663 175.900 0.100 0.000 1.193 36 Y CA 0.217 58.356 58.100 0.064 0.000 1.295 36 Y CB 0.059 38.533 38.460 0.024 0.000 1.059 36 Y HN -0.043 nan 8.280 nan 0.000 0.514 37 S N 2.122 117.917 115.700 0.158 0.000 2.562 37 S HA 0.128 4.597 4.470 -0.002 0.000 0.281 37 S C -2.115 172.692 174.600 0.344 0.000 1.333 37 S CA -1.448 56.860 58.200 0.179 0.000 1.052 37 S CB 0.393 63.599 63.200 0.011 0.000 0.884 37 S HN 0.054 nan 8.310 nan 0.000 0.506 38 P HA 0.355 nan 4.420 nan 0.000 0.276 38 P C -1.190 176.294 177.300 0.306 0.000 1.261 38 P CA -0.458 62.789 63.100 0.245 0.000 0.800 38 P CB 0.873 32.671 31.700 0.163 0.000 1.066 39 S N -1.886 113.908 115.700 0.157 0.000 2.558 39 S HA 0.282 4.751 4.470 -0.002 0.000 0.277 39 S C -0.571 174.024 174.600 -0.008 0.000 1.143 39 S CA -0.838 57.384 58.200 0.038 0.000 0.865 39 S CB 0.655 63.729 63.200 -0.210 0.000 1.102 39 S HN 0.428 nan 8.310 nan 0.000 0.454 40 S N 2.334 118.028 115.700 -0.010 0.000 2.626 40 S HA 0.306 4.775 4.470 -0.002 0.000 0.303 40 S C 1.452 176.100 174.600 0.080 0.000 1.256 40 S CA 1.412 59.675 58.200 0.104 0.000 1.069 40 S CB -1.027 62.372 63.200 0.332 0.000 0.807 40 S HN 2.534 nan 8.310 nan 0.000 0.500 41 T N 2.091 116.670 114.554 0.041 0.000 6.500 41 T HA -0.354 3.995 4.350 -0.002 0.000 0.302 41 T C 0.431 175.145 174.700 0.023 0.000 1.706 41 T CA 1.811 63.926 62.100 0.025 0.000 2.745 41 T CB -2.855 66.073 68.868 0.100 0.000 2.168 41 T HN 1.259 nan 8.240 nan 0.000 1.110 42 N N -0.270 118.424 118.700 -0.009 0.000 2.747 42 N HA -0.298 4.441 4.740 -0.002 0.000 0.249 42 N C 0.972 176.425 175.510 -0.094 0.000 1.107 42 N CA 0.998 54.024 53.050 -0.041 0.000 0.707 42 N CB -1.270 37.209 38.487 -0.014 0.000 1.054 42 N HN 1.170 nan 8.380 nan 0.000 0.555 43 S N -0.190 115.436 115.700 -0.124 0.000 2.423 43 S HA -0.183 4.286 4.470 -0.002 0.000 0.231 43 S C 0.735 175.203 174.600 -0.220 0.000 1.014 43 S CA 1.331 59.458 58.200 -0.122 0.000 0.965 43 S CB -0.096 63.014 63.200 -0.150 0.000 0.785 43 S HN 0.526 nan 8.310 nan 0.000 0.495 44 Q N 1.420 120.865 119.800 -0.592 0.000 2.406 44 Q HA -0.113 4.226 4.340 -0.002 0.000 0.339 44 Q C -2.232 173.217 176.000 -0.918 0.000 1.337 44 Q CA 0.484 55.519 55.803 -1.280 0.000 0.985 44 Q CB -1.657 26.727 28.738 -0.590 0.000 1.216 44 Q HN 0.588 nan 8.270 nan 0.000 0.415 45 P HA 0.009 nan 4.420 nan 0.000 0.228 45 P C -0.951 176.165 177.300 -0.307 0.000 1.748 45 P CA 0.382 63.193 63.100 -0.482 0.000 0.909 45 P CB -0.727 30.725 31.700 -0.413 0.000 1.882 46 W N -0.638 120.595 121.300 -0.113 0.000 3.038 46 W HA 0.681 5.340 4.660 -0.002 0.000 0.347 46 W C -1.489 174.737 176.519 -0.489 0.000 1.219 46 W CA -1.240 55.936 57.345 -0.282 0.000 1.142 46 W CB 0.262 29.497 29.460 -0.375 0.000 1.484 46 W HN -0.029 nan 8.180 nan 0.000 0.586 47 H N 0.293 118.982 119.070 -0.636 0.000 3.038 47 H HA 0.528 5.083 4.556 -0.001 0.000 0.362 47 H C -2.070 172.618 175.328 -1.066 0.000 1.167 47 H CA -1.027 54.462 56.048 -0.931 0.000 1.197 47 H CB 1.810 30.786 29.762 -1.310 0.000 1.840 47 H HN 0.434 nan 8.280 nan 0.000 0.540 48 F N 3.721 123.169 119.950 -0.837 0.000 2.551 48 F HA 0.506 5.032 4.527 -0.001 0.000 0.316 48 F C -0.008 175.439 175.800 -0.589 0.000 1.089 48 F CA -0.877 56.709 58.000 -0.689 0.000 0.915 48 F CB 1.736 40.256 39.000 -0.799 0.000 1.186 48 F HN 0.232 nan 8.300 nan 0.000 0.456 49 I N 3.156 123.544 120.570 -0.303 0.000 2.355 49 I HA 0.421 4.590 4.170 -0.002 0.000 0.288 49 I C -1.062 174.864 176.117 -0.317 0.000 0.999 49 I CA -0.858 60.250 61.300 -0.321 0.000 1.163 49 I CB 1.711 39.396 38.000 -0.526 0.000 1.316 49 I HN 0.285 nan 8.210 nan 0.000 0.454 50 V N 6.260 126.032 119.914 -0.236 0.000 2.334 50 V HA 0.530 4.650 4.120 -0.002 0.000 0.281 50 V C 0.342 176.347 176.094 -0.148 0.000 1.016 50 V CA -0.541 61.644 62.300 -0.191 0.000 0.832 50 V CB 1.343 33.082 31.823 -0.139 0.000 0.999 50 V HN 0.794 nan 8.190 nan 0.000 0.439 51 A N 3.654 126.374 122.820 -0.166 0.000 2.260 51 A HA 0.655 4.974 4.320 -0.002 0.000 0.314 51 A C 0.831 178.270 177.584 -0.242 0.000 1.257 51 A CA 0.155 52.100 52.037 -0.152 0.000 0.871 51 A CB 0.947 19.878 19.000 -0.115 0.000 1.166 51 A HN 1.015 nan 8.150 nan 0.000 0.522 52 S N 0.900 116.425 115.700 -0.291 0.000 2.604 52 S HA 0.125 4.594 4.470 -0.002 0.000 0.235 52 S C 0.807 175.244 174.600 -0.271 0.000 1.043 52 S CA 0.613 58.519 58.200 -0.491 0.000 0.997 52 S CB -0.430 62.321 63.200 -0.748 0.000 0.956 52 S HN 1.075 nan 8.310 nan 0.000 0.535 53 T N -0.127 114.333 114.554 -0.156 0.000 2.934 53 T HA 0.492 4.841 4.350 -0.002 0.000 0.283 53 T C 0.747 175.403 174.700 -0.074 0.000 1.005 53 T CA -0.564 61.479 62.100 -0.095 0.000 1.041 53 T CB 1.179 70.013 68.868 -0.058 0.000 1.042 53 T HN -0.109 nan 8.240 nan 0.000 0.505 54 E N 1.035 121.203 120.200 -0.053 0.000 2.085 54 E HA -0.141 4.208 4.350 -0.002 0.000 0.194 54 E C 1.916 178.499 176.600 -0.028 0.000 0.994 54 E CA 1.483 57.860 56.400 -0.039 0.000 0.801 54 E CB -0.187 29.497 29.700 -0.027 0.000 0.743 54 E HN 0.779 nan 8.360 nan 0.000 0.453 55 E N -0.126 120.059 120.200 -0.024 0.000 2.072 55 E HA -0.087 4.262 4.350 -0.002 0.000 0.191 55 E C 2.092 178.690 176.600 -0.005 0.000 0.985 55 E CA 1.181 57.571 56.400 -0.017 0.000 0.801 55 E CB -0.685 29.004 29.700 -0.018 0.000 0.750 55 E HN 0.346 nan 8.360 nan 0.000 0.452 56 G N 1.144 109.944 108.800 0.001 0.000 2.421 56 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.216 56 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.216 56 G C 1.354 176.285 174.900 0.052 0.000 1.171 56 G CA 0.876 46.002 45.100 0.044 0.000 0.775 56 G HN 0.174 nan 8.290 nan 0.000 0.543 57 K N 0.627 121.020 120.400 -0.012 0.000 2.148 57 K HA 0.096 4.415 4.320 -0.002 0.000 0.204 57 K C 2.884 179.484 176.600 0.001 0.000 1.050 57 K CA 0.803 57.074 56.287 -0.027 0.000 0.942 57 K CB -0.146 32.312 32.500 -0.069 0.000 0.724 57 K HN 0.281 nan 8.250 nan 0.000 0.446 58 A N 1.715 124.537 122.820 0.003 0.000 1.930 58 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 58 A C 2.045 179.638 177.584 0.015 0.000 1.175 58 A CA 1.153 53.193 52.037 0.004 0.000 0.627 58 A CB -0.305 18.691 19.000 -0.006 0.000 0.815 58 A HN 0.196 nan 8.150 nan 0.000 0.443 59 R N -0.805 119.711 120.500 0.026 0.000 2.115 59 R HA -0.044 4.296 4.340 -0.002 0.000 0.230 59 R C 1.967 178.346 176.300 0.131 0.000 1.111 59 R CA 1.300 57.399 56.100 -0.001 0.000 0.976 59 R CB -0.403 29.829 30.300 -0.113 0.000 0.870 59 R HN 0.393 nan 8.270 nan 0.000 0.445 60 V N 0.816 120.853 119.914 0.204 0.000 2.379 60 V HA -0.150 3.969 4.120 -0.002 0.000 0.245 60 V C 2.217 178.349 176.094 0.062 0.000 1.044 60 V CA 1.802 64.205 62.300 0.173 0.000 1.036 60 V CB -0.491 31.345 31.823 0.022 0.000 0.664 60 V HN 0.370 nan 8.190 nan 0.000 0.453 61 A N -0.829 122.009 122.820 0.030 0.000 2.225 61 A HA -0.168 4.151 4.320 -0.002 0.000 0.215 61 A C 2.156 179.764 177.584 0.040 0.000 1.164 61 A CA 1.145 53.192 52.037 0.017 0.000 0.710 61 A CB -0.453 18.551 19.000 0.007 0.000 0.780 61 A HN 0.478 nan 8.150 nan 0.000 0.473 62 K N 0.305 120.737 120.400 0.053 0.000 2.283 62 K HA -0.094 4.225 4.320 -0.002 0.000 0.202 62 K C 2.045 178.698 176.600 0.089 0.000 1.048 62 K CA 1.349 57.669 56.287 0.056 0.000 0.948 62 K CB -0.107 32.417 32.500 0.040 0.000 0.742 62 K HN 0.692 nan 8.250 nan 0.000 0.458 63 S N 0.104 115.874 115.700 0.117 0.000 2.561 63 S HA 0.058 4.527 4.470 -0.002 0.000 0.225 63 S C 1.195 175.906 174.600 0.186 0.000 0.977 63 S CA 0.215 58.526 58.200 0.185 0.000 0.926 63 S CB 0.178 63.546 63.200 0.279 0.000 0.769 63 S HN 0.165 nan 8.310 nan 0.000 0.533 64 A N 1.107 123.997 122.820 0.116 0.000 3.260 64 A HA 0.814 5.133 4.320 -0.002 0.000 0.268 64 A C 0.620 178.265 177.584 0.102 0.000 1.491 64 A CA -0.171 51.922 52.037 0.092 0.000 1.181 64 A CB -0.888 18.120 19.000 0.014 0.000 1.137 64 A HN 0.713 nan 8.150 nan 0.000 0.642 65 A N -0.466 122.445 122.820 0.151 0.000 2.637 65 A HA 0.924 5.243 4.320 -0.002 0.000 0.258 65 A C 1.250 178.888 177.584 0.089 0.000 1.250 65 A CA 0.071 52.171 52.037 0.104 0.000 0.931 65 A CB -0.377 18.676 19.000 0.088 0.000 1.488 65 A HN 2.163 nan 8.150 nan 0.000 0.464 66 G N 0.326 109.146 108.800 0.033 0.000 2.652 66 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.318 66 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.318 66 G C 0.370 175.226 174.900 -0.072 0.000 1.295 66 G CA 0.644 45.722 45.100 -0.036 0.000 0.999 66 G HN 1.055 nan 8.290 nan 0.000 0.548 67 N N 0.656 119.215 118.700 -0.235 0.000 2.515 67 N HA 0.062 4.801 4.740 -0.002 0.000 0.191 67 N C 1.003 176.488 175.510 -0.043 0.000 1.182 67 N CA 0.949 53.897 53.050 -0.170 0.000 0.879 67 N CB 0.008 38.344 38.487 -0.252 0.000 0.984 67 N HN 0.682 nan 8.380 nan 0.000 0.453 68 Y N -0.017 120.328 120.300 0.075 0.000 2.555 68 Y HA 0.098 4.647 4.550 -0.001 0.000 0.259 68 Y C 1.917 177.606 175.900 -0.351 0.000 1.179 68 Y CA -0.632 57.328 58.100 -0.234 0.000 1.230 68 Y CB 0.287 38.648 38.460 -0.164 0.000 1.146 68 Y HN -0.110 nan 8.280 nan 0.000 0.526 69 V N -2.122 117.818 119.914 0.044 0.000 2.720 69 V HA -0.308 3.811 4.120 -0.002 0.000 0.256 69 V C 1.905 178.040 176.094 0.068 0.000 1.082 69 V CA 1.530 63.864 62.300 0.056 0.000 1.101 69 V CB -1.441 30.444 31.823 0.103 0.000 0.693 69 V HN 0.505 nan 8.190 nan 0.000 0.479 70 F N 1.401 121.437 119.950 0.144 0.000 2.546 70 F HA 0.144 4.670 4.527 -0.002 0.000 0.298 70 F C 1.694 177.583 175.800 0.149 0.000 1.120 70 F CA 1.096 59.179 58.000 0.139 0.000 1.456 70 F CB -1.024 38.059 39.000 0.140 0.000 1.088 70 F HN 0.155 nan 8.300 nan 0.000 0.572 71 N N 0.760 119.277 118.700 -0.305 0.000 2.236 71 N HA -0.024 4.715 4.740 -0.002 0.000 0.196 71 N C 1.642 177.132 175.510 -0.033 0.000 1.114 71 N CA 0.668 53.630 53.050 -0.146 0.000 0.859 71 N CB 0.034 38.339 38.487 -0.304 0.000 0.982 71 N HN 0.628 nan 8.380 nan 0.000 0.493 72 E N 1.801 121.996 120.200 -0.009 0.000 2.038 72 E HA -0.142 4.207 4.350 -0.002 0.000 0.195 72 E C 1.691 178.318 176.600 0.044 0.000 1.000 72 E CA 1.197 57.609 56.400 0.020 0.000 0.803 72 E CB 0.179 29.900 29.700 0.035 0.000 0.750 72 E HN 0.048 nan 8.360 nan 0.000 0.448 73 R N 0.816 121.363 120.500 0.078 0.000 2.096 73 R HA -0.151 4.188 4.340 -0.002 0.000 0.240 73 R C 2.416 178.789 176.300 0.120 0.000 1.139 73 R CA 1.789 57.949 56.100 0.100 0.000 0.952 73 R CB -0.592 29.786 30.300 0.129 0.000 0.854 73 R HN 0.302 nan 8.270 nan 0.000 0.436 74 K N 0.322 120.817 120.400 0.157 0.000 2.063 74 K HA -0.098 4.221 4.320 -0.002 0.000 0.208 74 K C 2.249 178.864 176.600 0.024 0.000 1.048 74 K CA 1.614 58.038 56.287 0.227 0.000 0.928 74 K CB -0.163 32.494 32.500 0.262 0.000 0.713 74 K HN 0.184 nan 8.250 nan 0.000 0.442 75 M N 0.370 119.964 119.600 -0.010 0.000 2.296 75 M HA -0.106 4.373 4.480 -0.002 0.000 0.265 75 M C 1.892 178.144 176.300 -0.080 0.000 1.064 75 M CA 1.324 56.579 55.300 -0.075 0.000 1.109 75 M CB -0.039 32.524 32.600 -0.061 0.000 1.396 75 M HN 0.119 nan 8.290 nan 0.000 0.430 76 L N -1.041 120.161 121.223 -0.034 0.000 2.354 76 L HA -0.031 4.308 4.340 -0.002 0.000 0.212 76 L C 1.357 178.210 176.870 -0.028 0.000 1.091 76 L CA 0.285 55.108 54.840 -0.028 0.000 0.828 76 L CB -0.260 41.800 42.059 0.002 0.000 0.973 76 L HN 0.154 nan 8.230 nan 0.000 0.461 77 D N 0.787 121.185 120.400 -0.002 0.000 2.305 77 D HA 0.098 4.737 4.640 -0.002 0.000 0.206 77 D C 1.084 177.360 176.300 -0.040 0.000 0.974 77 D CA 0.321 54.342 54.000 0.034 0.000 0.871 77 D CB 0.165 41.050 40.800 0.141 0.000 0.947 77 D HN 0.174 nan 8.370 nan 0.000 0.516 78 A N 0.510 123.162 122.820 -0.280 0.000 2.406 78 A HA 0.199 4.519 4.320 -0.002 0.000 0.243 78 A C 1.660 179.099 177.584 -0.243 0.000 1.082 78 A CA 0.148 51.844 52.037 -0.568 0.000 0.786 78 A CB 0.753 19.130 19.000 -1.039 0.000 1.029 78 A HN 0.050 nan 8.150 nan 0.000 0.495 79 S N 0.100 115.716 115.700 -0.140 0.000 2.345 79 S HA -0.061 4.408 4.470 -0.002 0.000 0.220 79 S C 0.606 175.180 174.600 -0.044 0.000 1.031 79 S CA 1.440 59.642 58.200 0.003 0.000 0.996 79 S CB -0.384 62.906 63.200 0.150 0.000 0.882 79 S HN 0.805 nan 8.310 nan 0.000 0.445 80 H N -1.271 117.705 119.070 -0.156 0.000 2.690 80 H HA 0.671 5.226 4.556 -0.001 0.000 0.368 80 H C -1.313 173.911 175.328 -0.173 0.000 1.150 80 H CA -0.495 55.471 56.048 -0.136 0.000 1.174 80 H CB 1.971 31.674 29.762 -0.097 0.000 1.684 80 H HN 0.032 nan 8.280 nan 0.000 0.538 81 V N 3.507 123.367 119.914 -0.090 0.000 2.482 81 V HA 0.276 4.395 4.120 -0.002 0.000 0.295 81 V C -0.700 175.299 176.094 -0.159 0.000 1.026 81 V CA -0.794 61.427 62.300 -0.132 0.000 0.856 81 V CB 1.750 33.474 31.823 -0.166 0.000 1.001 81 V HN 0.507 nan 8.190 nan 0.000 0.424 82 V N 5.605 125.422 119.914 -0.162 0.000 2.370 82 V HA 0.433 4.552 4.120 -0.002 0.000 0.279 82 V C -0.007 175.914 176.094 -0.289 0.000 1.029 82 V CA -0.622 61.489 62.300 -0.315 0.000 0.870 82 V CB 1.710 33.204 31.823 -0.549 0.000 0.984 82 V HN 0.582 nan 8.190 nan 0.000 0.451 83 V N 5.834 125.535 119.914 -0.354 0.000 2.350 83 V HA 0.414 4.533 4.120 -0.002 0.000 0.276 83 V C -0.350 175.591 176.094 -0.256 0.000 1.028 83 V CA -0.344 61.783 62.300 -0.287 0.000 0.860 83 V CB 0.895 32.496 31.823 -0.369 0.000 0.990 83 V HN 0.635 nan 8.190 nan 0.000 0.453 84 F N 3.737 123.562 119.950 -0.210 0.000 2.420 84 F HA 0.516 5.042 4.527 -0.002 0.000 0.352 84 F C 0.588 176.315 175.800 -0.121 0.000 1.108 84 F CA -0.127 57.792 58.000 -0.136 0.000 1.162 84 F CB 0.932 39.834 39.000 -0.164 0.000 1.118 84 F HN 0.404 nan 8.300 nan 0.000 0.510 85 C N 2.357 121.647 119.300 -0.018 0.000 2.634 85 C HA 0.913 5.372 4.460 -0.002 0.000 0.313 85 C C 0.049 175.087 174.990 0.079 0.000 1.198 85 C CA -1.072 57.961 59.018 0.025 0.000 1.605 85 C CB 0.968 28.687 27.740 -0.035 0.000 2.196 85 C HN 0.947 nan 8.230 nan 0.000 0.486 86 A N 1.783 124.690 122.820 0.145 0.000 2.337 86 A HA 0.712 5.031 4.320 -0.002 0.000 0.331 86 A C -0.467 177.190 177.584 0.122 0.000 1.137 86 A CA -0.570 51.544 52.037 0.128 0.000 0.807 86 A CB 0.598 19.654 19.000 0.092 0.000 1.250 86 A HN 0.880 nan 8.150 nan 0.000 0.468 87 K N 0.301 120.681 120.400 -0.033 0.000 2.319 87 K HA 0.190 4.509 4.320 -0.002 0.000 0.265 87 K C 1.101 177.579 176.600 -0.202 0.000 1.000 87 K CA 0.700 56.812 56.287 -0.292 0.000 0.943 87 K CB 0.530 32.741 32.500 -0.482 0.000 0.950 87 K HN 0.836 nan 8.250 nan 0.000 0.485 88 T N -1.703 112.699 114.554 -0.255 0.000 3.067 88 T HA 0.206 4.555 4.350 -0.002 0.000 0.257 88 T C 0.420 175.050 174.700 -0.117 0.000 1.105 88 T CA -0.054 61.961 62.100 -0.141 0.000 1.104 88 T CB 0.275 69.064 68.868 -0.131 0.000 0.925 88 T HN 0.548 nan 8.240 nan 0.000 0.498 89 A N 0.857 123.577 122.820 -0.166 0.000 2.540 89 A HA 0.699 5.018 4.320 -0.002 0.000 0.297 89 A C -1.010 176.501 177.584 -0.121 0.000 1.056 89 A CA -0.946 51.028 52.037 -0.104 0.000 0.700 89 A CB 1.262 20.212 19.000 -0.084 0.000 1.280 89 A HN 0.201 nan 8.150 nan 0.000 0.398 90 M N 3.805 123.385 119.600 -0.032 0.000 2.135 90 M HA 0.273 4.752 4.480 -0.002 0.000 0.345 90 M C -0.386 175.933 176.300 0.032 0.000 1.340 90 M CA -0.978 54.330 55.300 0.013 0.000 1.162 90 M CB -0.408 32.275 32.600 0.138 0.000 1.570 90 M HN 0.686 nan 8.290 nan 0.000 0.454 91 D N 2.543 122.960 120.400 0.028 0.000 2.193 91 D HA 0.161 4.801 4.640 -0.002 0.000 0.249 91 D C -0.325 176.047 176.300 0.121 0.000 1.034 91 D CA -0.492 53.543 54.000 0.058 0.000 0.902 91 D CB 1.042 41.863 40.800 0.036 0.000 1.182 91 D HN 0.440 nan 8.370 nan 0.000 0.436 92 D N 0.740 121.195 120.400 0.091 0.000 2.178 92 D HA -0.154 4.485 4.640 -0.002 0.000 0.201 92 D C 2.010 178.372 176.300 0.103 0.000 0.980 92 D CA 0.972 55.026 54.000 0.090 0.000 0.842 92 D CB 0.003 40.839 40.800 0.059 0.000 0.948 92 D HN 0.416 nan 8.370 nan 0.000 0.472 93 V N -1.045 118.936 119.914 0.112 0.000 2.407 93 V HA -0.194 3.925 4.120 -0.002 0.000 0.248 93 V C 2.024 178.205 176.094 0.144 0.000 1.055 93 V CA 1.389 63.755 62.300 0.110 0.000 1.049 93 V CB -0.666 31.221 31.823 0.108 0.000 0.662 93 V HN 0.172 nan 8.190 nan 0.000 0.455 94 W N 0.058 121.359 121.300 0.002 0.000 2.418 94 W HA 0.138 4.797 4.660 -0.001 0.000 0.292 94 W C 2.342 178.863 176.519 0.004 0.000 1.213 94 W CA 1.702 59.047 57.345 -0.001 0.000 1.283 94 W CB -0.123 29.327 29.460 -0.016 0.000 1.119 94 W HN 0.195 nan 8.180 nan 0.000 0.542 95 L N 0.249 121.596 121.223 0.207 0.000 2.046 95 L HA -0.242 4.097 4.340 -0.002 0.000 0.208 95 L C 2.413 179.308 176.870 0.042 0.000 1.077 95 L CA 1.789 56.706 54.840 0.127 0.000 0.747 95 L CB -0.863 41.276 42.059 0.133 0.000 0.896 95 L HN -0.084 nan 8.230 nan 0.000 0.432 96 K N 0.481 120.900 120.400 0.031 0.000 2.097 96 K HA -0.221 4.098 4.320 -0.002 0.000 0.205 96 K C 2.086 178.659 176.600 -0.045 0.000 1.050 96 K CA 1.180 57.468 56.287 0.002 0.000 0.938 96 K CB -0.162 32.344 32.500 0.011 0.000 0.718 96 K HN 0.054 nan 8.250 nan 0.000 0.442 97 L N 0.483 121.639 121.223 -0.112 0.000 2.083 97 L HA -0.123 4.216 4.340 -0.002 0.000 0.209 97 L C 1.964 178.695 176.870 -0.232 0.000 1.083 97 L CA 1.276 55.988 54.840 -0.214 0.000 0.752 97 L CB -0.218 41.594 42.059 -0.411 0.000 0.899 97 L HN 0.054 nan 8.230 nan 0.000 0.433 98 V N -1.356 118.419 119.914 -0.233 0.000 2.358 98 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 98 V C 2.333 178.398 176.094 -0.049 0.000 1.047 98 V CA 1.591 63.783 62.300 -0.179 0.000 1.035 98 V CB -0.147 31.597 31.823 -0.132 0.000 0.658 98 V HN 0.351 nan 8.190 nan 0.000 0.452 99 V N -0.229 119.693 119.914 0.013 0.000 2.379 99 V HA -0.175 3.944 4.120 -0.002 0.000 0.245 99 V C 2.200 178.376 176.094 0.138 0.000 1.044 99 V CA 1.801 64.173 62.300 0.119 0.000 1.036 99 V CB -0.739 31.136 31.823 0.087 0.000 0.664 99 V HN 0.502 nan 8.190 nan 0.000 0.453 100 D N 0.013 120.440 120.400 0.046 0.000 2.144 100 D HA -0.195 4.444 4.640 -0.002 0.000 0.199 100 D C 2.206 178.521 176.300 0.024 0.000 0.984 100 D CA 1.480 55.503 54.000 0.039 0.000 0.834 100 D CB -0.165 40.633 40.800 -0.004 0.000 0.955 100 D HN 0.460 nan 8.370 nan 0.000 0.465 101 Q N 1.086 120.873 119.800 -0.022 0.000 2.119 101 Q HA -0.116 4.223 4.340 -0.002 0.000 0.201 101 Q C 1.747 177.721 176.000 -0.043 0.000 0.972 101 Q CA 1.353 57.127 55.803 -0.047 0.000 0.847 101 Q CB -0.072 28.609 28.738 -0.096 0.000 0.903 101 Q HN 0.303 nan 8.270 nan 0.000 0.433 102 E N -0.307 119.874 120.200 -0.031 0.000 2.152 102 E HA -0.164 4.185 4.350 -0.002 0.000 0.192 102 E C 1.350 177.829 176.600 -0.202 0.000 0.983 102 E CA 1.060 57.378 56.400 -0.137 0.000 0.818 102 E CB -0.027 29.584 29.700 -0.148 0.000 0.758 102 E HN 0.452 nan 8.360 nan 0.000 0.467 103 D N 0.505 120.939 120.400 0.057 0.000 2.117 103 D HA -0.088 4.551 4.640 -0.002 0.000 0.198 103 D C 1.817 178.146 176.300 0.049 0.000 0.982 103 D CA 1.332 55.443 54.000 0.185 0.000 0.828 103 D CB 0.001 40.981 40.800 0.301 0.000 0.967 103 D HN 0.112 nan 8.370 nan 0.000 0.464 104 A N -0.058 122.774 122.820 0.021 0.000 2.067 104 A HA -0.089 4.230 4.320 -0.002 0.000 0.219 104 A C 1.626 179.199 177.584 -0.019 0.000 1.158 104 A CA 1.204 53.243 52.037 0.004 0.000 0.661 104 A CB -0.209 18.791 19.000 -0.000 0.000 0.801 104 A HN 0.155 nan 8.150 nan 0.000 0.452 105 D N -0.776 119.595 120.400 -0.049 0.000 2.340 105 D HA 0.205 4.844 4.640 -0.002 0.000 0.220 105 D C 1.193 177.450 176.300 -0.072 0.000 1.039 105 D CA 1.022 54.989 54.000 -0.056 0.000 0.866 105 D CB 0.027 40.786 40.800 -0.067 0.000 0.913 105 D HN 0.549 nan 8.370 nan 0.000 0.523 106 G N 1.795 110.549 108.800 -0.077 0.000 2.182 106 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.248 106 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.248 106 G C 0.993 175.812 174.900 -0.134 0.000 1.042 106 G CA -0.068 44.990 45.100 -0.070 0.000 0.775 106 G HN 0.319 nan 8.290 nan 0.000 0.501 107 R N -1.406 118.915 120.500 -0.300 0.000 2.280 107 R HA 0.261 4.600 4.340 -0.002 0.000 0.195 107 R C -0.085 175.933 176.300 -0.470 0.000 0.935 107 R CA 0.456 56.285 56.100 -0.452 0.000 1.033 107 R CB 0.229 30.129 30.300 -0.667 0.000 0.964 107 R HN 0.337 nan 8.270 nan 0.000 0.489 108 F N -0.726 119.226 119.950 0.003 0.000 2.427 108 F HA 0.370 4.896 4.527 -0.001 0.000 0.348 108 F C 0.841 176.643 175.800 0.003 0.000 1.125 108 F CA -1.348 56.653 58.000 0.002 0.000 0.989 108 F CB 1.541 40.541 39.000 0.001 0.000 1.165 108 F HN -0.152 nan 8.300 nan 0.000 0.442 109 A N 1.750 124.680 122.820 0.184 0.000 2.016 109 A HA 0.160 4.479 4.320 -0.002 0.000 0.217 109 A C 0.983 178.619 177.584 0.087 0.000 1.162 109 A CA 1.395 53.493 52.037 0.101 0.000 0.662 109 A CB -0.429 18.613 19.000 0.070 0.000 0.812 109 A HN 0.680 nan 8.150 nan 0.000 0.450 110 T N -5.976 108.634 114.554 0.094 0.000 2.883 110 T HA 0.558 4.907 4.350 -0.002 0.000 0.296 110 T C -2.694 172.016 174.700 0.017 0.000 1.117 110 T CA -1.451 60.676 62.100 0.046 0.000 1.006 110 T CB 1.697 70.580 68.868 0.024 0.000 1.191 110 T HN -0.123 nan 8.240 nan 0.000 0.508 111 P HA 0.142 nan 4.420 nan 0.000 0.225 111 P C 1.211 178.453 177.300 -0.097 0.000 1.156 111 P CA 0.540 63.609 63.100 -0.052 0.000 0.787 111 P CB 0.229 31.911 31.700 -0.031 0.000 0.802 112 E N -0.315 119.845 120.200 -0.067 0.000 2.150 112 E HA -0.106 4.243 4.350 -0.002 0.000 0.193 112 E C 1.972 178.507 176.600 -0.110 0.000 0.985 112 E CA 0.903 57.260 56.400 -0.072 0.000 0.814 112 E CB -0.291 29.387 29.700 -0.037 0.000 0.752 112 E HN 0.119 nan 8.360 nan 0.000 0.466 113 A N 1.568 124.325 122.820 -0.105 0.000 1.873 113 A HA -0.219 4.101 4.320 -0.002 0.000 0.215 113 A C 2.034 179.336 177.584 -0.469 0.000 1.186 113 A CA 1.631 53.598 52.037 -0.118 0.000 0.616 113 A CB -0.362 18.682 19.000 0.073 0.000 0.823 113 A HN 0.076 nan 8.150 nan 0.000 0.442 114 K N -0.228 119.698 120.400 -0.790 0.000 2.032 114 K HA -0.134 4.185 4.320 -0.002 0.000 0.209 114 K C 2.126 178.334 176.600 -0.652 0.000 1.048 114 K CA 1.409 56.870 56.287 -1.377 0.000 0.927 114 K CB -0.369 31.662 32.500 -0.782 0.000 0.712 114 K HN 0.350 nan 8.250 nan 0.000 0.441 115 A N 0.867 123.479 122.820 -0.348 0.000 1.940 115 A HA -0.111 4.208 4.320 -0.002 0.000 0.219 115 A C 2.279 179.773 177.584 -0.149 0.000 1.176 115 A CA 1.899 53.821 52.037 -0.191 0.000 0.631 115 A CB -0.755 18.172 19.000 -0.122 0.000 0.814 115 A HN 0.509 nan 8.150 nan 0.000 0.446 116 A N -0.308 122.418 122.820 -0.156 0.000 2.066 116 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 116 A C 1.858 179.408 177.584 -0.057 0.000 1.157 116 A CA 1.762 53.750 52.037 -0.082 0.000 0.670 116 A CB -0.640 18.327 19.000 -0.056 0.000 0.804 116 A HN 0.671 nan 8.150 nan 0.000 0.453 117 N N -0.548 118.083 118.700 -0.116 0.000 2.333 117 N HA -0.107 4.632 4.740 -0.002 0.000 0.178 117 N C 1.516 177.032 175.510 0.010 0.000 1.018 117 N CA 1.110 54.156 53.050 -0.007 0.000 0.882 117 N CB -0.110 38.422 38.487 0.076 0.000 0.984 117 N HN 0.365 nan 8.380 nan 0.000 0.434 118 D N 0.304 120.673 120.400 -0.050 0.000 2.117 118 D HA -0.177 4.462 4.640 -0.002 0.000 0.198 118 D C 1.659 177.980 176.300 0.036 0.000 0.982 118 D CA 0.778 54.775 54.000 -0.004 0.000 0.828 118 D CB 0.061 40.837 40.800 -0.039 0.000 0.967 118 D HN 0.237 nan 8.370 nan 0.000 0.464 119 K N 0.800 121.213 120.400 0.021 0.000 2.026 119 K HA -0.131 4.188 4.320 -0.002 0.000 0.208 119 K C 2.121 178.792 176.600 0.119 0.000 1.048 119 K CA 1.578 57.898 56.287 0.056 0.000 0.929 119 K CB -0.677 31.836 32.500 0.022 0.000 0.713 119 K HN 0.117 nan 8.250 nan 0.000 0.439 120 G N 1.335 110.196 108.800 0.101 0.000 2.446 120 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.217 120 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.217 120 G C 1.754 176.766 174.900 0.186 0.000 1.168 120 G CA 1.040 46.226 45.100 0.144 0.000 0.771 120 G HN 0.406 nan 8.290 nan 0.000 0.551 121 R N 0.057 120.640 120.500 0.138 0.000 2.090 121 R HA 0.024 4.363 4.340 -0.002 0.000 0.228 121 R C 2.490 178.912 176.300 0.203 0.000 1.110 121 R CA 1.335 57.537 56.100 0.170 0.000 0.973 121 R CB -0.155 30.232 30.300 0.146 0.000 0.869 121 R HN 0.214 nan 8.270 nan 0.000 0.440 122 K N -0.004 120.497 120.400 0.167 0.000 2.026 122 K HA -0.165 4.154 4.320 -0.002 0.000 0.208 122 K C 1.677 178.366 176.600 0.149 0.000 1.048 122 K CA 1.730 58.101 56.287 0.139 0.000 0.929 122 K CB -0.507 32.060 32.500 0.111 0.000 0.713 122 K HN 0.158 nan 8.250 nan 0.000 0.439 123 F N -0.009 119.991 119.950 0.084 0.000 2.095 123 F HA -0.157 4.369 4.527 -0.002 0.000 0.298 123 F C 1.693 177.515 175.800 0.036 0.000 1.104 123 F CA 1.437 59.472 58.000 0.059 0.000 1.232 123 F CB -0.664 38.394 39.000 0.098 0.000 0.987 123 F HN 0.024 nan 8.300 nan 0.000 0.475 124 F N 0.491 120.131 119.950 -0.517 0.000 2.102 124 F HA -0.121 4.406 4.527 -0.001 0.000 0.298 124 F C 2.643 178.076 175.800 -0.611 0.000 1.105 124 F CA 1.352 58.944 58.000 -0.681 0.000 1.239 124 F CB -0.801 38.060 39.000 -0.232 0.000 0.991 124 F HN 0.105 nan 8.300 nan 0.000 0.474 125 A N -0.260 122.492 122.820 -0.114 0.000 1.933 125 A HA -0.216 4.103 4.320 -0.002 0.000 0.218 125 A C 1.735 179.208 177.584 -0.184 0.000 1.175 125 A CA 2.182 54.168 52.037 -0.086 0.000 0.628 125 A CB -0.765 18.318 19.000 0.139 0.000 0.814 125 A HN 0.314 nan 8.150 nan 0.000 0.444 126 D N -0.955 119.325 120.400 -0.201 0.000 2.123 126 D HA -0.117 4.523 4.640 -0.002 0.000 0.200 126 D C 1.888 177.979 176.300 -0.348 0.000 0.976 126 D CA 1.318 55.199 54.000 -0.199 0.000 0.831 126 D CB -0.391 40.348 40.800 -0.101 0.000 0.974 126 D HN 0.464 nan 8.370 nan 0.000 0.469 127 M N -0.058 119.195 119.600 -0.578 0.000 2.195 127 M HA -0.227 4.252 4.480 -0.002 0.000 0.260 127 M C 1.593 177.441 176.300 -0.754 0.000 1.066 127 M CA 1.587 56.438 55.300 -0.747 0.000 1.089 127 M CB 0.068 31.943 32.600 -1.209 0.000 1.377 127 M HN 0.135 nan 8.290 nan 0.000 0.411 128 H N -0.615 118.102 119.070 -0.590 0.000 2.431 128 H HA 0.043 4.598 4.556 -0.002 0.000 0.295 128 H C 1.993 177.132 175.328 -0.315 0.000 1.038 128 H CA 1.494 57.251 56.048 -0.484 0.000 1.360 128 H CB -0.144 29.221 29.762 -0.662 0.000 1.433 128 H HN 0.558 nan 8.280 nan 0.000 0.536 129 R N 1.012 121.409 120.500 -0.172 0.000 2.254 129 R HA 0.089 4.428 4.340 -0.002 0.000 0.195 129 R C 1.092 177.205 176.300 -0.311 0.000 0.957 129 R CA 0.510 56.517 56.100 -0.155 0.000 1.024 129 R CB 0.234 30.501 30.300 -0.054 0.000 0.952 129 R HN 0.131 nan 8.270 nan 0.000 0.484 130 K N -0.073 120.098 120.400 -0.381 0.000 2.387 130 K HA 0.145 4.464 4.320 -0.002 0.000 0.197 130 K C 0.688 176.958 176.600 -0.550 0.000 1.127 130 K CA 0.402 56.440 56.287 -0.414 0.000 0.950 130 K CB 0.607 32.992 32.500 -0.192 0.000 1.017 130 K HN 0.073 nan 8.250 nan 0.000 0.519 131 D N 0.737 120.868 120.400 -0.449 0.000 2.615 131 D HA 0.062 4.701 4.640 -0.002 0.000 0.259 131 D C 1.837 178.036 176.300 -0.168 0.000 0.999 131 D CA 0.678 54.522 54.000 -0.260 0.000 0.938 131 D CB 0.296 40.982 40.800 -0.191 0.000 1.121 131 D HN 0.002 nan 8.370 nan 0.000 0.487 132 L N 0.217 121.302 121.223 -0.231 0.000 2.375 132 L HA 0.083 4.422 4.340 -0.002 0.000 0.215 132 L C 0.052 176.951 176.870 0.048 0.000 1.108 132 L CA 0.302 55.094 54.840 -0.081 0.000 0.830 132 L CB -0.388 41.589 42.059 -0.136 0.000 0.959 132 L HN 0.147 nan 8.230 nan 0.000 0.457 133 H N 0.999 120.043 119.070 -0.043 0.000 2.756 133 H HA -0.146 4.409 4.556 -0.002 0.000 0.315 133 H C -0.316 175.019 175.328 0.011 0.000 1.210 133 H CA 0.880 56.919 56.048 -0.014 0.000 1.150 133 H CB -1.437 28.315 29.762 -0.017 0.000 1.463 133 H HN 0.637 nan 8.280 nan 0.000 0.427 134 D N -0.025 120.425 120.400 0.084 0.000 2.837 134 D HA -0.003 4.636 4.640 -0.002 0.000 0.340 134 D C 0.996 177.363 176.300 0.111 0.000 1.451 134 D CA 0.111 54.169 54.000 0.097 0.000 0.798 134 D CB -0.128 40.731 40.800 0.098 0.000 1.169 134 D HN 0.398 nan 8.370 nan 0.000 0.449 135 D N 1.054 121.518 120.400 0.107 0.000 2.144 135 D HA -0.195 4.444 4.640 -0.002 0.000 0.200 135 D C 1.606 178.003 176.300 0.161 0.000 0.978 135 D CA 1.114 55.216 54.000 0.170 0.000 0.833 135 D CB -0.025 40.855 40.800 0.132 0.000 0.961 135 D HN 0.198 nan 8.370 nan 0.000 0.470 136 A N 1.057 123.931 122.820 0.089 0.000 1.898 136 A HA -0.155 4.164 4.320 -0.002 0.000 0.216 136 A C 2.237 179.856 177.584 0.059 0.000 1.181 136 A CA 1.330 53.398 52.037 0.053 0.000 0.620 136 A CB -0.380 18.641 19.000 0.036 0.000 0.819 136 A HN 0.098 nan 8.150 nan 0.000 0.442 137 E N -1.307 118.937 120.200 0.073 0.000 2.106 137 E HA -0.186 4.163 4.350 -0.002 0.000 0.192 137 E C 1.683 178.332 176.600 0.081 0.000 0.984 137 E CA 1.026 57.464 56.400 0.063 0.000 0.806 137 E CB -0.394 29.340 29.700 0.057 0.000 0.750 137 E HN 0.863 nan 8.360 nan 0.000 0.458 138 W N 1.350 122.565 121.300 -0.142 0.000 2.355 138 W HA -0.120 4.539 4.660 -0.002 0.000 0.309 138 W C 2.083 178.520 176.519 -0.135 0.000 1.206 138 W CA 1.554 58.746 57.345 -0.255 0.000 1.284 138 W CB -0.427 28.666 29.460 -0.612 0.000 1.145 138 W HN -0.033 nan 8.180 nan 0.000 0.502 139 M N 0.192 119.692 119.600 -0.168 0.000 2.229 139 M HA -0.113 4.366 4.480 -0.002 0.000 0.264 139 M C 2.283 178.512 176.300 -0.120 0.000 1.063 139 M CA 1.757 56.875 55.300 -0.304 0.000 1.114 139 M CB -0.808 31.681 32.600 -0.186 0.000 1.387 139 M HN 0.126 nan 8.290 nan 0.000 0.420 140 A N 0.575 123.392 122.820 -0.005 0.000 1.969 140 A HA -0.155 4.164 4.320 -0.002 0.000 0.218 140 A C 2.089 179.776 177.584 0.172 0.000 1.169 140 A CA 1.559 53.665 52.037 0.114 0.000 0.635 140 A CB -0.437 18.635 19.000 0.119 0.000 0.810 140 A HN 0.400 nan 8.150 nan 0.000 0.445 141 K N -0.489 119.944 120.400 0.054 0.000 2.057 141 K HA -0.158 4.161 4.320 -0.002 0.000 0.207 141 K C 2.247 178.911 176.600 0.105 0.000 1.049 141 K CA 1.486 57.811 56.287 0.063 0.000 0.931 141 K CB -0.125 32.385 32.500 0.016 0.000 0.714 141 K HN 0.437 nan 8.250 nan 0.000 0.440 142 Q N 0.279 120.081 119.800 0.003 0.000 2.170 142 Q HA -0.108 4.231 4.340 -0.002 0.000 0.203 142 Q C 2.231 178.429 176.000 0.331 0.000 0.976 142 Q CA 1.113 56.964 55.803 0.081 0.000 0.858 142 Q CB -0.391 28.255 28.738 -0.153 0.000 0.907 142 Q HN 0.169 nan 8.270 nan 0.000 0.433 143 V N 0.014 120.118 119.914 0.317 0.000 2.427 143 V HA -0.222 3.897 4.120 -0.002 0.000 0.248 143 V C 1.870 178.031 176.094 0.113 0.000 1.051 143 V CA 1.388 63.892 62.300 0.340 0.000 1.048 143 V CB -0.720 31.265 31.823 0.270 0.000 0.666 143 V HN 0.214 nan 8.190 nan 0.000 0.456 144 Y N -0.377 119.946 120.300 0.039 0.000 2.242 144 Y HA -0.127 4.422 4.550 -0.002 0.000 0.291 144 Y C 2.228 178.114 175.900 -0.022 0.000 1.137 144 Y CA 1.542 59.621 58.100 -0.034 0.000 1.181 144 Y CB -0.134 38.319 38.460 -0.011 0.000 0.989 144 Y HN 0.154 nan 8.280 nan 0.000 0.527 145 L N -0.171 121.164 121.223 0.186 0.000 2.083 145 L HA -0.255 4.085 4.340 -0.002 0.000 0.209 145 L C 2.076 179.006 176.870 0.100 0.000 1.083 145 L CA 1.818 56.744 54.840 0.143 0.000 0.752 145 L CB -0.416 41.745 42.059 0.170 0.000 0.899 145 L HN 0.257 nan 8.230 nan 0.000 0.433 146 N N -1.162 117.602 118.700 0.106 0.000 2.120 146 N HA -0.204 4.535 4.740 -0.002 0.000 0.188 146 N C 1.746 177.220 175.510 -0.059 0.000 1.024 146 N CA 1.611 54.672 53.050 0.019 0.000 0.852 146 N CB 0.032 38.477 38.487 -0.069 0.000 1.003 146 N HN 0.180 nan 8.380 nan 0.000 0.424 147 V N 0.298 120.025 119.914 -0.312 0.000 2.332 147 V HA -0.169 3.950 4.120 -0.002 0.000 0.248 147 V C 2.374 178.379 176.094 -0.148 0.000 1.055 147 V CA 2.057 64.031 62.300 -0.543 0.000 1.038 147 V CB -1.270 30.083 31.823 -0.783 0.000 0.651 147 V HN 0.537 nan 8.190 nan 0.000 0.450 148 G N -0.114 108.647 108.800 -0.066 0.000 2.446 148 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.217 148 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.217 148 G C 1.422 176.332 174.900 0.018 0.000 1.168 148 G CA 1.303 46.401 45.100 -0.003 0.000 0.771 148 G HN 0.589 nan 8.290 nan 0.000 0.551 149 N N -0.398 118.327 118.700 0.043 0.000 2.069 149 N HA -0.148 4.591 4.740 -0.002 0.000 0.191 149 N C 1.894 177.442 175.510 0.063 0.000 1.031 149 N CA 1.438 54.520 53.050 0.054 0.000 0.852 149 N CB -0.361 38.171 38.487 0.075 0.000 1.018 149 N HN 0.236 nan 8.380 nan 0.000 0.423 150 F N 0.891 120.806 119.950 -0.059 0.000 2.126 150 F HA -0.064 4.462 4.527 -0.002 0.000 0.299 150 F C 1.827 177.594 175.800 -0.054 0.000 1.096 150 F CA 1.247 59.221 58.000 -0.043 0.000 1.255 150 F CB -0.314 38.722 39.000 0.061 0.000 0.997 150 F HN 0.091 nan 8.300 nan 0.000 0.479 151 L N -0.708 120.495 121.223 -0.034 0.000 2.017 151 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 151 L C 2.405 179.180 176.870 -0.158 0.000 1.073 151 L CA 1.091 55.858 54.840 -0.122 0.000 0.745 151 L CB -0.838 41.194 42.059 -0.045 0.000 0.894 151 L HN 0.245 nan 8.230 nan 0.000 0.432 152 L N 0.017 121.179 121.223 -0.102 0.000 2.093 152 L HA -0.023 4.316 4.340 -0.002 0.000 0.208 152 L C 2.314 179.109 176.870 -0.125 0.000 1.085 152 L CA 1.873 56.660 54.840 -0.088 0.000 0.755 152 L CB -0.932 41.100 42.059 -0.046 0.000 0.904 152 L HN 0.125 nan 8.230 nan 0.000 0.435 153 G N -0.614 108.091 108.800 -0.158 0.000 2.433 153 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.216 153 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.216 153 G C 1.588 176.334 174.900 -0.256 0.000 1.186 153 G CA 1.551 46.540 45.100 -0.184 0.000 0.779 153 G HN 0.460 nan 8.290 nan 0.000 0.543 154 V N -0.945 118.721 119.914 -0.414 0.000 2.515 154 V HA 0.146 4.266 4.120 -0.002 0.000 0.250 154 V C 2.889 178.838 176.094 -0.243 0.000 1.058 154 V CA 1.854 63.914 62.300 -0.401 0.000 1.064 154 V CB -0.918 30.553 31.823 -0.587 0.000 0.675 154 V HN 0.409 nan 8.190 nan 0.000 0.461 155 A N 0.807 123.507 122.820 -0.200 0.000 1.930 155 A HA 0.164 4.483 4.320 -0.002 0.000 0.217 155 A C 2.428 179.956 177.584 -0.093 0.000 1.175 155 A CA 1.963 53.925 52.037 -0.126 0.000 0.627 155 A CB -0.962 17.979 19.000 -0.100 0.000 0.815 155 A HN 0.994 nan 8.150 nan 0.000 0.443 156 A N -0.750 122.010 122.820 -0.101 0.000 2.119 156 A HA 0.185 4.504 4.320 -0.002 0.000 0.217 156 A C 1.825 179.365 177.584 -0.073 0.000 1.153 156 A CA 0.906 52.898 52.037 -0.074 0.000 0.692 156 A CB -0.405 18.552 19.000 -0.071 0.000 0.799 156 A HN 0.451 nan 8.150 nan 0.000 0.458 157 L N -1.358 119.805 121.223 -0.099 0.000 2.591 157 L HA 0.199 4.538 4.340 -0.002 0.000 0.228 157 L C 1.569 178.402 176.870 -0.061 0.000 1.133 157 L CA 0.554 55.341 54.840 -0.089 0.000 0.880 157 L CB -0.021 41.963 42.059 -0.125 0.000 1.033 157 L HN 0.553 nan 8.230 nan 0.000 0.450 158 G N 0.079 108.848 108.800 -0.052 0.000 2.132 158 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.234 158 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.234 158 G C -0.209 174.673 174.900 -0.030 0.000 0.989 158 G CA -0.335 44.761 45.100 -0.008 0.000 0.676 158 G HN 0.075 nan 8.290 nan 0.000 0.522 159 L N 0.828 121.980 121.223 -0.118 0.000 2.344 159 L HA 0.690 5.029 4.340 -0.002 0.000 0.272 159 L C 0.077 176.853 176.870 -0.157 0.000 1.035 159 L CA -1.028 53.679 54.840 -0.221 0.000 0.807 159 L CB 1.406 43.321 42.059 -0.240 0.000 1.237 159 L HN 0.071 nan 8.230 nan 0.000 0.442 160 D N 0.977 121.291 120.400 -0.143 0.000 2.217 160 D HA 0.803 5.443 4.640 -0.002 0.000 0.248 160 D C -0.590 175.736 176.300 0.043 0.000 1.008 160 D CA -0.051 53.910 54.000 -0.065 0.000 0.914 160 D CB 2.308 43.109 40.800 0.002 0.000 1.182 160 D HN 0.660 nan 8.370 nan 0.000 0.451 161 A N 0.278 123.092 122.820 -0.010 0.000 2.511 161 A HA 0.656 4.975 4.320 -0.002 0.000 0.293 161 A C -1.793 175.826 177.584 0.057 0.000 1.098 161 A CA -0.620 51.507 52.037 0.150 0.000 0.643 161 A CB 1.558 20.580 19.000 0.037 0.000 1.302 161 A HN 0.392 nan 8.150 nan 0.000 0.446 162 V N 1.218 121.217 119.914 0.142 0.000 2.789 162 V HA 0.668 4.787 4.120 -0.002 0.000 0.300 162 V C -2.997 173.146 176.094 0.080 0.000 1.184 162 V CA -1.567 60.780 62.300 0.078 0.000 0.930 162 V CB 2.665 34.552 31.823 0.106 0.000 1.041 162 V HN 0.791 nan 8.190 nan 0.000 0.430 163 P HA 0.497 nan 4.420 nan 0.000 0.286 163 P C -0.927 176.404 177.300 0.053 0.000 1.269 163 P CA -0.089 63.023 63.100 0.019 0.000 0.787 163 P CB 1.097 32.790 31.700 -0.012 0.000 0.920 164 I N 2.676 123.273 120.570 0.045 0.000 2.436 164 I HA 0.266 4.435 4.170 -0.002 0.000 0.289 164 I C 1.068 177.297 176.117 0.185 0.000 1.010 164 I CA -0.328 61.032 61.300 0.099 0.000 1.098 164 I CB 2.458 40.492 38.000 0.056 0.000 1.266 164 I HN 0.316 nan 8.210 nan 0.000 0.434 165 E N 3.449 123.769 120.200 0.200 0.000 2.465 165 E HA 0.125 4.474 4.350 -0.002 0.000 0.209 165 E C 1.144 177.738 176.600 -0.011 0.000 0.951 165 E CA -0.183 56.327 56.400 0.184 0.000 0.997 165 E CB 0.863 30.647 29.700 0.141 0.000 1.025 165 E HN 0.791 nan 8.360 nan 0.000 0.500 166 G N 2.018 110.826 108.800 0.014 0.000 2.985 166 G HA2 0.354 4.314 3.960 -0.002 0.000 0.282 166 G HA3 0.354 4.314 3.960 -0.002 0.000 0.282 166 G C -0.497 173.996 174.900 -0.678 0.000 0.791 166 G CA 0.001 44.903 45.100 -0.329 0.000 1.934 166 G HN 0.120 nan 8.290 nan 0.000 0.563 167 F N -0.946 118.282 119.950 -1.204 0.000 2.741 167 F HA 0.498 5.024 4.527 -0.001 0.000 0.311 167 F C -1.405 174.098 175.800 -0.494 0.000 1.149 167 F CA -1.792 55.785 58.000 -0.704 0.000 0.930 167 F CB 1.414 40.238 39.000 -0.294 0.000 1.312 167 F HN 0.048 nan 8.300 nan 0.000 0.450 168 D N 1.911 122.299 120.400 -0.019 0.000 2.393 168 D HA 0.384 5.023 4.640 -0.002 0.000 0.232 168 D C 1.007 177.344 176.300 0.062 0.000 1.192 168 D CA 0.508 54.524 54.000 0.026 0.000 0.882 168 D CB 1.809 42.717 40.800 0.180 0.000 1.038 168 D HN 0.838 nan 8.370 nan 0.000 0.499 169 A N 3.822 126.531 122.820 -0.186 0.000 1.972 169 A HA -0.116 4.203 4.320 -0.002 0.000 0.219 169 A C 2.092 179.745 177.584 0.116 0.000 1.169 169 A CA 1.745 53.807 52.037 0.041 0.000 0.635 169 A CB -0.215 18.727 19.000 -0.097 0.000 0.810 169 A HN 0.610 nan 8.150 nan 0.000 0.446 170 A N 0.044 122.903 122.820 0.065 0.000 1.877 170 A HA -0.071 4.248 4.320 -0.002 0.000 0.216 170 A C 2.112 179.752 177.584 0.094 0.000 1.186 170 A CA 1.498 53.577 52.037 0.071 0.000 0.620 170 A CB -0.570 18.460 19.000 0.050 0.000 0.822 170 A HN 0.490 nan 8.150 nan 0.000 0.443 171 I N -0.447 120.189 120.570 0.109 0.000 2.286 171 I HA -0.190 3.979 4.170 -0.002 0.000 0.248 171 I C 2.455 178.657 176.117 0.142 0.000 1.115 171 I CA 0.747 62.113 61.300 0.110 0.000 1.392 171 I CB -0.221 37.849 38.000 0.116 0.000 1.065 171 I HN 0.304 nan 8.210 nan 0.000 0.418 172 L N 0.752 122.101 121.223 0.210 0.000 2.027 172 L HA -0.207 4.132 4.340 -0.002 0.000 0.206 172 L C 2.010 179.039 176.870 0.265 0.000 1.074 172 L CA 2.116 57.114 54.840 0.264 0.000 0.745 172 L CB -1.047 41.192 42.059 0.300 0.000 0.898 172 L HN 0.216 nan 8.230 nan 0.000 0.433 173 D N 0.153 120.675 120.400 0.203 0.000 2.123 173 D HA -0.143 4.496 4.640 -0.002 0.000 0.196 173 D C 2.191 178.572 176.300 0.136 0.000 0.992 173 D CA 1.532 55.631 54.000 0.165 0.000 0.833 173 D CB 0.093 40.966 40.800 0.121 0.000 0.954 173 D HN 0.404 nan 8.370 nan 0.000 0.455 174 A N 0.542 123.421 122.820 0.099 0.000 1.930 174 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 174 A C 2.107 179.701 177.584 0.016 0.000 1.175 174 A CA 1.650 53.718 52.037 0.052 0.000 0.627 174 A CB -0.443 18.580 19.000 0.038 0.000 0.815 174 A HN 0.123 nan 8.150 nan 0.000 0.443 175 E N -0.566 119.641 120.200 0.011 0.000 2.110 175 E HA -0.126 4.223 4.350 -0.002 0.000 0.193 175 E C 0.894 177.286 176.600 -0.348 0.000 0.988 175 E CA 1.376 57.681 56.400 -0.158 0.000 0.804 175 E CB -0.365 29.239 29.700 -0.160 0.000 0.745 175 E HN 0.588 nan 8.360 nan 0.000 0.458 176 F N -0.731 119.222 119.950 0.006 0.000 2.664 176 F HA 0.355 4.881 4.527 -0.002 0.000 0.303 176 F C 1.327 177.125 175.800 -0.002 0.000 1.092 176 F CA 0.284 58.282 58.000 -0.003 0.000 1.305 176 F CB 0.727 39.721 39.000 -0.010 0.000 1.054 176 F HN 0.134 nan 8.300 nan 0.000 0.565 177 G N 1.376 110.238 108.800 0.104 0.000 2.356 177 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.296 177 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.296 177 G C 1.032 175.983 174.900 0.086 0.000 1.022 177 G CA 0.550 45.691 45.100 0.069 0.000 0.961 177 G HN 0.485 nan 8.290 nan 0.000 0.510 178 L N -1.101 120.191 121.223 0.115 0.000 2.217 178 L HA -0.043 4.296 4.340 -0.002 0.000 0.211 178 L C 2.947 179.862 176.870 0.075 0.000 1.107 178 L CA 1.801 56.710 54.840 0.116 0.000 0.783 178 L CB -0.443 41.698 42.059 0.136 0.000 0.919 178 L HN 0.421 nan 8.230 nan 0.000 0.442 179 K N 0.556 120.986 120.400 0.049 0.000 2.032 179 K HA -0.205 4.114 4.320 -0.002 0.000 0.209 179 K C 1.927 178.515 176.600 -0.021 0.000 1.048 179 K CA 1.702 57.995 56.287 0.010 0.000 0.927 179 K CB -0.339 32.170 32.500 0.015 0.000 0.712 179 K HN 0.448 nan 8.250 nan 0.000 0.441 180 E N 2.136 122.332 120.200 -0.006 0.000 2.107 180 E HA -0.168 4.181 4.350 -0.002 0.000 0.191 180 E C 1.555 178.134 176.600 -0.035 0.000 0.982 180 E CA 1.130 57.518 56.400 -0.019 0.000 0.809 180 E CB -0.214 29.484 29.700 -0.003 0.000 0.756 180 E HN 0.318 nan 8.360 nan 0.000 0.459 181 K N 0.306 120.698 120.400 -0.012 0.000 2.365 181 K HA 0.043 4.362 4.320 -0.002 0.000 0.199 181 K C 0.925 177.417 176.600 -0.179 0.000 1.045 181 K CA 0.666 56.950 56.287 -0.006 0.000 0.962 181 K CB 0.034 32.590 32.500 0.092 0.000 0.759 181 K HN 0.364 nan 8.250 nan 0.000 0.469 182 G N 0.412 109.059 108.800 -0.254 0.000 2.167 182 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.194 182 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.194 182 G C -0.699 173.703 174.900 -0.830 0.000 1.027 182 G CA -0.490 44.305 45.100 -0.509 0.000 0.717 182 G HN 0.223 nan 8.290 nan 0.000 0.501 183 Y N -0.779 119.448 120.300 -0.122 0.000 2.609 183 Y HA 0.744 5.293 4.550 -0.002 0.000 0.342 183 Y C 0.474 176.344 175.900 -0.050 0.000 1.058 183 Y CA -0.466 57.568 58.100 -0.111 0.000 1.055 183 Y CB 2.200 40.575 38.460 -0.142 0.000 1.292 183 Y HN 0.237 nan 8.280 nan 0.000 0.476 184 T N -0.338 114.312 114.554 0.159 0.000 2.916 184 T HA 0.449 4.798 4.350 -0.002 0.000 0.298 184 T C -0.766 174.019 174.700 0.141 0.000 1.031 184 T CA -1.247 60.925 62.100 0.120 0.000 0.993 184 T CB 1.376 70.295 68.868 0.086 0.000 1.045 184 T HN 0.613 nan 8.240 nan 0.000 0.454 185 S N 2.246 118.043 115.700 0.163 0.000 2.545 185 S HA 0.528 4.997 4.470 -0.002 0.000 0.275 185 S C 0.576 175.358 174.600 0.304 0.000 1.299 185 S CA -0.865 57.454 58.200 0.199 0.000 1.048 185 S CB 0.432 63.768 63.200 0.226 0.000 0.938 185 S HN 0.682 nan 8.310 nan 0.000 0.496 186 L N 2.201 123.594 121.223 0.282 0.000 2.586 186 L HA 0.397 4.736 4.340 -0.002 0.000 0.204 186 L C -0.477 176.597 176.870 0.340 0.000 1.053 186 L CA -0.030 54.985 54.840 0.291 0.000 0.856 186 L CB 0.205 42.377 42.059 0.188 0.000 1.192 186 L HN 0.495 nan 8.230 nan 0.000 0.484 187 V N 0.592 120.586 119.914 0.133 0.000 2.760 187 V HA 0.418 4.537 4.120 -0.002 0.000 0.309 187 V C -0.619 175.417 176.094 -0.096 0.000 1.077 187 V CA -0.682 61.625 62.300 0.010 0.000 0.910 187 V CB 2.778 34.417 31.823 -0.307 0.000 1.008 187 V HN -0.182 nan 8.190 nan 0.000 0.424 188 V N 4.484 124.252 119.914 -0.243 0.000 2.435 188 V HA 0.575 4.694 4.120 -0.002 0.000 0.290 188 V C -0.426 175.613 176.094 -0.091 0.000 1.030 188 V CA -0.540 61.593 62.300 -0.279 0.000 0.881 188 V CB 1.941 33.441 31.823 -0.538 0.000 0.983 188 V HN 0.620 nan 8.190 nan 0.000 0.445 189 V N 7.004 126.916 119.914 -0.002 0.000 2.398 189 V HA 0.353 4.472 4.120 -0.002 0.000 0.282 189 V C -2.600 173.522 176.094 0.047 0.000 1.014 189 V CA -1.715 60.634 62.300 0.081 0.000 0.838 189 V CB 1.729 33.708 31.823 0.259 0.000 1.018 189 V HN 0.718 nan 8.190 nan 0.000 0.432 190 P HA 0.355 nan 4.420 nan 0.000 0.280 190 P C -0.721 176.473 177.300 -0.177 0.000 1.244 190 P CA -0.090 62.888 63.100 -0.203 0.000 0.784 190 P CB 1.319 32.801 31.700 -0.363 0.000 0.913 191 V N 0.573 120.360 119.914 -0.212 0.000 2.709 191 V HA 1.014 5.133 4.120 -0.002 0.000 0.308 191 V C 0.010 176.017 176.094 -0.145 0.000 1.062 191 V CA -0.046 62.200 62.300 -0.090 0.000 0.901 191 V CB 1.511 33.328 31.823 -0.011 0.000 1.003 191 V HN 0.793 nan 8.190 nan 0.000 0.425 192 G N 3.011 111.809 108.800 -0.003 0.000 2.600 192 G HA2 0.348 4.307 3.960 -0.002 0.000 0.072 192 G HA3 0.348 4.307 3.960 -0.002 0.000 0.072 192 G C -1.263 173.572 174.900 -0.108 0.000 1.051 192 G CA -0.407 44.686 45.100 -0.011 0.000 1.230 192 G HN 0.978 nan 8.290 nan 0.000 0.547 193 H N 1.141 120.408 119.070 0.328 0.000 2.759 193 H HA 0.357 4.912 4.556 -0.002 0.000 0.354 193 H C -0.404 175.003 175.328 0.132 0.000 1.074 193 H CA -0.395 55.758 56.048 0.174 0.000 1.226 193 H CB 1.525 31.317 29.762 0.049 0.000 1.648 193 H HN 0.795 nan 8.280 nan 0.000 0.529 194 H N 1.333 120.438 119.070 0.058 0.000 2.757 194 H HA 0.218 4.773 4.556 -0.002 0.000 0.370 194 H C -0.280 175.050 175.328 0.003 0.000 1.172 194 H CA -0.166 55.809 56.048 -0.122 0.000 1.426 194 H CB 0.930 30.618 29.762 -0.125 0.000 1.438 194 H HN 0.541 nan 8.280 nan 0.000 0.612 195 S N 0.932 116.622 115.700 -0.017 0.000 2.747 195 S HA 0.245 4.714 4.470 -0.002 0.000 0.300 195 S C 1.268 175.909 174.600 0.068 0.000 1.121 195 S CA -0.395 57.791 58.200 -0.023 0.000 0.995 195 S CB 1.243 64.465 63.200 0.037 0.000 1.113 195 S HN 0.441 nan 8.310 nan 0.000 0.547 196 V N 1.424 121.364 119.914 0.042 0.000 2.688 196 V HA -0.108 4.011 4.120 -0.002 0.000 0.256 196 V C 2.062 178.215 176.094 0.097 0.000 1.084 196 V CA 1.828 64.174 62.300 0.075 0.000 1.103 196 V CB -1.219 30.631 31.823 0.045 0.000 0.688 196 V HN 0.845 nan 8.190 nan 0.000 0.480 197 E N 0.192 120.448 120.200 0.094 0.000 2.482 197 E HA -0.061 4.288 4.350 -0.002 0.000 0.196 197 E C 0.740 177.406 176.600 0.111 0.000 1.047 197 E CA 0.168 56.639 56.400 0.119 0.000 0.869 197 E CB -0.418 29.352 29.700 0.116 0.000 0.836 197 E HN 0.583 nan 8.360 nan 0.000 0.520 198 D N 1.160 121.582 120.400 0.037 0.000 2.498 198 D HA -0.037 4.602 4.640 -0.002 0.000 0.229 198 D C 0.793 176.985 176.300 -0.181 0.000 1.188 198 D CA -0.421 53.488 54.000 -0.150 0.000 1.028 198 D CB -0.479 40.278 40.800 -0.073 0.000 1.087 198 D HN 0.020 nan 8.370 nan 0.000 0.510 199 F N 1.838 121.788 119.950 0.000 0.000 2.307 199 F HA -0.075 4.451 4.527 -0.001 0.000 0.301 199 F C 1.662 177.429 175.800 -0.054 0.000 1.076 199 F CA 0.322 58.309 58.000 -0.021 0.000 1.383 199 F CB -0.831 38.166 39.000 -0.005 0.000 1.055 199 F HN 0.181 nan 8.300 nan 0.000 0.526 200 N N 1.075 119.533 118.700 -0.404 0.000 2.457 200 N HA 0.009 4.748 4.740 -0.002 0.000 0.180 200 N C 1.800 177.112 175.510 -0.329 0.000 1.050 200 N CA 0.920 53.841 53.050 -0.216 0.000 0.906 200 N CB -0.287 38.065 38.487 -0.224 0.000 0.968 200 N HN 0.363 nan 8.380 nan 0.000 0.445 201 A N -0.763 121.759 122.820 -0.496 0.000 2.015 201 A HA -0.073 4.246 4.320 -0.002 0.000 0.219 201 A C 1.990 179.280 177.584 -0.490 0.000 1.163 201 A CA 1.908 53.418 52.037 -0.877 0.000 0.646 201 A CB -0.736 17.736 19.000 -0.880 0.000 0.806 201 A HN 0.488 nan 8.150 nan 0.000 0.448 202 T N -3.168 111.238 114.554 -0.246 0.000 3.054 202 T HA 0.464 4.813 4.350 -0.002 0.000 0.255 202 T C 0.447 175.097 174.700 -0.084 0.000 1.035 202 T CA -0.308 61.711 62.100 -0.134 0.000 0.941 202 T CB -0.265 68.568 68.868 -0.059 0.000 1.026 202 T HN 0.171 nan 8.240 nan 0.000 0.533 203 L N 2.945 124.122 121.223 -0.077 0.000 2.395 203 L HA 0.437 4.776 4.340 -0.002 0.000 0.269 203 L C -1.762 175.083 176.870 -0.042 0.000 1.133 203 L CA -2.237 52.587 54.840 -0.027 0.000 0.812 203 L CB 0.564 42.637 42.059 0.024 0.000 1.125 203 L HN 0.108 nan 8.230 nan 0.000 0.452 204 P HA 0.114 nan 4.420 nan 0.000 0.275 204 P C -0.996 176.298 177.300 -0.009 0.000 1.228 204 P CA -0.497 62.592 63.100 -0.019 0.000 0.786 204 P CB 0.870 32.565 31.700 -0.009 0.000 0.927 205 K N 0.948 121.343 120.400 -0.008 0.000 2.237 205 K HA 0.338 4.657 4.320 -0.002 0.000 0.270 205 K C -0.259 176.346 176.600 0.008 0.000 1.015 205 K CA -0.262 56.028 56.287 0.004 0.000 0.949 205 K CB 0.341 32.844 32.500 0.005 0.000 0.976 205 K HN 0.389 nan 8.250 nan 0.000 0.472 206 S N 3.132 118.840 115.700 0.014 0.000 2.594 206 S HA 0.558 5.027 4.470 -0.002 0.000 0.296 206 S C -1.398 173.212 174.600 0.016 0.000 1.124 206 S CA -0.913 57.295 58.200 0.014 0.000 1.011 206 S CB 0.658 63.868 63.200 0.016 0.000 1.016 206 S HN 0.575 nan 8.310 nan 0.000 0.485 207 R N 2.388 122.896 120.500 0.014 0.000 2.774 207 R HA 0.484 4.823 4.340 -0.002 0.000 0.272 207 R C -1.453 174.855 176.300 0.013 0.000 1.000 207 R CA -0.911 55.198 56.100 0.015 0.000 0.906 207 R CB 0.760 31.068 30.300 0.014 0.000 1.227 207 R HN 0.515 nan 8.270 nan 0.000 0.468 208 L N 3.446 124.677 121.223 0.014 0.000 2.439 208 L HA 0.296 4.635 4.340 -0.002 0.000 0.269 208 L C -1.617 175.259 176.870 0.011 0.000 1.179 208 L CA -1.240 53.608 54.840 0.012 0.000 0.828 208 L CB -0.367 41.700 42.059 0.013 0.000 1.106 208 L HN 0.409 nan 8.230 nan 0.000 0.467 209 P HA 0.059 nan 4.420 nan 0.000 0.269 209 P C -0.091 177.215 177.300 0.010 0.000 1.215 209 P CA -0.298 62.807 63.100 0.009 0.000 0.780 209 P CB 0.491 32.196 31.700 0.008 0.000 0.898 210 Q N 1.137 120.943 119.800 0.010 0.000 2.291 210 Q HA -0.169 4.170 4.340 -0.002 0.000 0.205 210 Q C 1.506 177.512 176.000 0.011 0.000 0.970 210 Q CA 1.513 57.323 55.803 0.011 0.000 0.876 210 Q CB -0.405 28.339 28.738 0.011 0.000 0.935 210 Q HN 0.596 nan 8.270 nan 0.000 0.455 211 N N 0.267 118.973 118.700 0.009 0.000 2.453 211 N HA -0.129 4.610 4.740 -0.002 0.000 0.183 211 N C 1.250 176.766 175.510 0.009 0.000 1.041 211 N CA 1.124 54.180 53.050 0.009 0.000 0.900 211 N CB -0.168 38.324 38.487 0.008 0.000 0.961 211 N HN 0.282 nan 8.380 nan 0.000 0.443 212 I N -0.258 120.318 120.570 0.010 0.000 2.729 212 I HA -0.060 4.109 4.170 -0.002 0.000 0.256 212 I C 1.779 177.903 176.117 0.012 0.000 1.115 212 I CA 1.331 62.637 61.300 0.010 0.000 1.446 212 I CB -0.246 37.760 38.000 0.010 0.000 1.176 212 I HN 0.310 nan 8.210 nan 0.000 0.446 213 T N -1.185 113.377 114.554 0.013 0.000 3.067 213 T HA 0.180 4.529 4.350 -0.002 0.000 0.257 213 T C 0.456 175.166 174.700 0.015 0.000 1.105 213 T CA 0.163 62.272 62.100 0.014 0.000 1.104 213 T CB 0.022 68.899 68.868 0.015 0.000 0.925 213 T HN 0.047 nan 8.240 nan 0.000 0.498 214 L N 1.301 122.533 121.223 0.014 0.000 2.365 214 L HA 0.614 4.953 4.340 -0.002 0.000 0.273 214 L C -1.187 175.691 176.870 0.014 0.000 1.000 214 L CA -0.408 54.441 54.840 0.015 0.000 0.819 214 L CB 2.406 44.474 42.059 0.015 0.000 1.284 214 L HN -0.006 nan 8.230 nan 0.000 0.418 215 T N 2.885 117.448 114.554 0.015 0.000 2.840 215 T HA 0.369 4.718 4.350 -0.002 0.000 0.287 215 T C -0.948 173.761 174.700 0.015 0.000 0.991 215 T CA -0.516 61.592 62.100 0.014 0.000 0.964 215 T CB 1.302 70.179 68.868 0.015 0.000 0.954 215 T HN 0.489 nan 8.240 nan 0.000 0.438 216 E N 2.382 122.590 120.200 0.013 0.000 2.113 216 E HA 0.535 4.884 4.350 -0.002 0.000 0.273 216 E C 0.002 176.610 176.600 0.013 0.000 0.924 216 E CA -0.686 55.722 56.400 0.014 0.000 0.764 216 E CB 1.394 31.101 29.700 0.012 0.000 1.104 216 E HN 0.502 nan 8.360 nan 0.000 0.406 217 V N 0.000 119.922 119.914 0.014 0.000 2.409 217 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 217 V CA 0.000 62.308 62.300 0.014 0.000 1.235 217 V CB 0.000 31.832 31.823 0.015 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556