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 3bj3_1_B DATA FIRST_RESID 1 DATA SEQUENCE VVWTDFERAT IADIFSKLDY EAVGGATLAR CLIVYPWTQR YFGNFGNLYN DATA SEQUENCE AAAIMGNPMI AKHGTTILHG LDRAVKNMDN IKATYAELSV LHSEKLHVDP DATA SEQUENCE DNFKLLSDCL TIVVAAQLGK AFSGEVQAAF QKFLSVVVSA LGKQYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.790 176.094 -0.507 0.000 1.182 1 V CA 0.000 62.038 62.300 -0.436 0.000 1.235 1 V CB 0.000 31.446 31.823 -0.628 0.000 1.184 2 V N 8.387 128.050 119.914 -0.419 0.000 2.328 2 V HA 0.596 4.715 4.120 -0.002 0.000 0.278 2 V C -0.444 175.511 176.094 -0.233 0.000 1.021 2 V CA -0.378 61.764 62.300 -0.262 0.000 0.838 2 V CB 1.130 32.887 31.823 -0.110 0.000 0.999 2 V HN 0.877 nan 8.190 nan 0.000 0.447 3 W N 5.146 126.466 121.300 0.033 0.000 2.266 3 W HA 0.457 5.117 4.660 -0.001 0.000 0.317 3 W C 1.166 177.716 176.519 0.052 0.000 1.310 3 W CA -0.407 56.967 57.345 0.047 0.000 1.207 3 W CB 0.920 30.406 29.460 0.043 0.000 1.199 3 W HN 0.695 nan 8.180 nan 0.000 0.544 4 T N -1.158 113.589 114.554 0.321 0.000 2.828 4 T HA 0.072 4.421 4.350 -0.002 0.000 0.290 4 T C 0.754 175.591 174.700 0.228 0.000 1.019 4 T CA -0.494 61.745 62.100 0.231 0.000 1.031 4 T CB 1.156 70.152 68.868 0.213 0.000 1.001 4 T HN 0.375 nan 8.240 nan 0.000 0.531 5 D N -0.214 120.292 120.400 0.176 0.000 2.117 5 D HA -0.045 4.594 4.640 -0.002 0.000 0.197 5 D C 1.426 177.809 176.300 0.139 0.000 0.987 5 D CA 0.889 54.969 54.000 0.133 0.000 0.829 5 D CB -0.462 40.403 40.800 0.109 0.000 0.961 5 D HN 0.631 nan 8.370 nan 0.000 0.460 6 F N 1.639 121.625 119.950 0.059 0.000 2.126 6 F HA -0.195 4.331 4.527 -0.002 0.000 0.299 6 F C 2.141 177.978 175.800 0.061 0.000 1.096 6 F CA 1.542 59.572 58.000 0.050 0.000 1.255 6 F CB 0.103 39.131 39.000 0.048 0.000 0.997 6 F HN -0.073 nan 8.300 nan 0.000 0.479 7 E N -0.193 120.117 120.200 0.182 0.000 2.047 7 E HA -0.201 4.148 4.350 -0.002 0.000 0.191 7 E C 2.328 178.872 176.600 -0.093 0.000 0.987 7 E CA 1.168 57.642 56.400 0.123 0.000 0.799 7 E CB -0.169 29.778 29.700 0.412 0.000 0.752 7 E HN 0.402 nan 8.360 nan 0.000 0.449 8 R N 0.435 120.887 120.500 -0.080 0.000 2.080 8 R HA -0.152 4.187 4.340 -0.002 0.000 0.236 8 R C 2.415 178.591 176.300 -0.206 0.000 1.137 8 R CA 1.318 57.296 56.100 -0.203 0.000 0.943 8 R CB -0.410 29.826 30.300 -0.106 0.000 0.846 8 R HN 0.127 nan 8.270 nan 0.000 0.431 9 A N 0.353 123.066 122.820 -0.177 0.000 1.902 9 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 9 A C 2.215 179.647 177.584 -0.254 0.000 1.181 9 A CA 1.994 53.918 52.037 -0.188 0.000 0.623 9 A CB -0.797 18.110 19.000 -0.154 0.000 0.818 9 A HN 0.313 nan 8.150 nan 0.000 0.443 10 T N 0.562 114.875 114.554 -0.402 0.000 2.674 10 T HA -0.106 4.243 4.350 -0.002 0.000 0.265 10 T C 1.829 176.422 174.700 -0.179 0.000 1.039 10 T CA 1.447 63.318 62.100 -0.382 0.000 1.150 10 T CB -0.310 68.207 68.868 -0.586 0.000 0.864 10 T HN 0.286 nan 8.240 nan 0.000 0.427 11 I N 1.941 122.404 120.570 -0.178 0.000 2.151 11 I HA -0.189 3.980 4.170 -0.002 0.000 0.243 11 I C 2.958 179.040 176.117 -0.058 0.000 1.080 11 I CA 1.398 62.611 61.300 -0.144 0.000 1.339 11 I CB -1.725 35.992 38.000 -0.472 0.000 1.039 11 I HN 0.197 nan 8.210 nan 0.000 0.409 12 A N 1.617 124.351 122.820 -0.143 0.000 1.892 12 A HA -0.270 4.049 4.320 -0.002 0.000 0.218 12 A C 1.891 179.471 177.584 -0.006 0.000 1.188 12 A CA 2.455 54.446 52.037 -0.077 0.000 0.631 12 A CB -0.972 17.963 19.000 -0.107 0.000 0.822 12 A HN 0.600 nan 8.150 nan 0.000 0.447 13 D N -0.393 119.977 120.400 -0.050 0.000 2.277 13 D HA -0.057 4.582 4.640 -0.002 0.000 0.208 13 D C 1.568 177.846 176.300 -0.038 0.000 0.962 13 D CA 0.872 54.846 54.000 -0.042 0.000 0.865 13 D CB -0.559 40.202 40.800 -0.064 0.000 0.939 13 D HN 0.506 nan 8.370 nan 0.000 0.510 14 I N -0.500 120.045 120.570 -0.042 0.000 2.127 14 I HA -0.248 3.921 4.170 -0.002 0.000 0.241 14 I C 1.907 177.937 176.117 -0.145 0.000 1.075 14 I CA 1.142 62.363 61.300 -0.132 0.000 1.334 14 I CB -0.310 37.568 38.000 -0.203 0.000 1.040 14 I HN -0.095 nan 8.210 nan 0.000 0.405 15 F N 0.907 120.836 119.950 -0.036 0.000 2.293 15 F HA -0.192 4.334 4.527 -0.002 0.000 0.300 15 F C 2.832 178.655 175.800 0.039 0.000 1.086 15 F CA 1.455 59.493 58.000 0.063 0.000 1.375 15 F CB -0.567 38.474 39.000 0.069 0.000 1.045 15 F HN 0.142 nan 8.300 nan 0.000 0.516 16 S N -0.807 114.958 115.700 0.108 0.000 2.481 16 S HA -0.096 4.373 4.470 -0.002 0.000 0.231 16 S C 1.670 176.245 174.600 -0.042 0.000 0.996 16 S CA 0.600 58.805 58.200 0.008 0.000 0.942 16 S CB -0.291 62.904 63.200 -0.008 0.000 0.768 16 S HN 0.334 nan 8.310 nan 0.000 0.520 17 K N 0.372 120.741 120.400 -0.052 0.000 2.356 17 K HA 0.349 4.668 4.320 -0.002 0.000 0.195 17 K C -0.069 176.478 176.600 -0.088 0.000 1.037 17 K CA 0.071 56.311 56.287 -0.078 0.000 1.014 17 K CB 0.052 32.497 32.500 -0.092 0.000 0.815 17 K HN 0.391 nan 8.250 nan 0.000 0.507 18 L N 1.752 122.931 121.223 -0.073 0.000 2.305 18 L HA 0.172 4.511 4.340 -0.002 0.000 0.281 18 L C -0.006 176.852 176.870 -0.020 0.000 1.085 18 L CA -0.606 54.213 54.840 -0.034 0.000 0.813 18 L CB 0.752 42.806 42.059 -0.008 0.000 1.157 18 L HN 0.087 nan 8.230 nan 0.000 0.436 19 D N 2.633 123.024 120.400 -0.015 0.000 2.339 19 D HA 0.031 4.670 4.640 -0.002 0.000 0.241 19 D C 0.718 177.087 176.300 0.116 0.000 1.183 19 D CA -0.136 53.853 54.000 -0.018 0.000 0.859 19 D CB 0.700 41.487 40.800 -0.021 0.000 1.067 19 D HN 0.495 nan 8.370 nan 0.000 0.484 20 Y N 2.156 122.421 120.300 -0.058 0.000 2.274 20 Y HA -0.214 4.335 4.550 -0.002 0.000 0.290 20 Y C 2.386 178.263 175.900 -0.038 0.000 1.145 20 Y CA 0.544 58.590 58.100 -0.090 0.000 1.203 20 Y CB 0.364 38.665 38.460 -0.265 0.000 0.984 20 Y HN 0.535 nan 8.280 nan 0.000 0.533 21 E N 0.497 120.793 120.200 0.160 0.000 2.028 21 E HA -0.175 4.174 4.350 -0.002 0.000 0.190 21 E C 2.349 178.988 176.600 0.065 0.000 0.984 21 E CA 0.987 57.451 56.400 0.107 0.000 0.800 21 E CB -0.143 29.611 29.700 0.090 0.000 0.758 21 E HN 0.344 nan 8.360 nan 0.000 0.448 22 A N 0.431 123.279 122.820 0.047 0.000 1.858 22 A HA -0.151 4.168 4.320 -0.002 0.000 0.216 22 A C 2.429 180.020 177.584 0.011 0.000 1.190 22 A CA 1.682 53.731 52.037 0.020 0.000 0.617 22 A CB -0.826 18.175 19.000 0.003 0.000 0.827 22 A HN 0.235 nan 8.150 nan 0.000 0.443 23 V N -0.148 119.775 119.914 0.015 0.000 2.358 23 V HA -0.128 3.991 4.120 -0.002 0.000 0.246 23 V C 2.798 178.891 176.094 -0.003 0.000 1.047 23 V CA 1.886 64.180 62.300 -0.009 0.000 1.035 23 V CB -1.389 30.421 31.823 -0.021 0.000 0.658 23 V HN 0.626 nan 8.190 nan 0.000 0.452 24 G N 0.088 108.897 108.800 0.015 0.000 2.402 24 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.216 24 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.216 24 G C 1.644 176.552 174.900 0.012 0.000 1.162 24 G CA 0.894 45.997 45.100 0.005 0.000 0.777 24 G HN 0.569 nan 8.290 nan 0.000 0.539 25 G N 1.043 109.857 108.800 0.023 0.000 2.418 25 G HA2 0.042 4.001 3.960 -0.002 0.000 0.217 25 G HA3 0.042 4.001 3.960 -0.002 0.000 0.217 25 G C 2.012 176.914 174.900 0.003 0.000 1.158 25 G CA 1.561 46.674 45.100 0.021 0.000 0.771 25 G HN 0.644 nan 8.290 nan 0.000 0.545 26 A N 0.067 122.884 122.820 -0.004 0.000 1.929 26 A HA 0.068 4.387 4.320 -0.002 0.000 0.216 26 A C 2.519 180.093 177.584 -0.018 0.000 1.176 26 A CA 2.258 54.286 52.037 -0.016 0.000 0.628 26 A CB -0.788 18.198 19.000 -0.024 0.000 0.816 26 A HN 0.275 nan 8.150 nan 0.000 0.444 27 T N 0.185 114.733 114.554 -0.009 0.000 2.708 27 T HA -0.145 4.204 4.350 -0.002 0.000 0.266 27 T C 1.855 176.557 174.700 0.003 0.000 1.037 27 T CA 1.673 63.776 62.100 0.004 0.000 1.146 27 T CB -0.346 68.533 68.868 0.018 0.000 0.865 27 T HN 0.318 nan 8.240 nan 0.000 0.435 28 L N 1.260 122.478 121.223 -0.008 0.000 2.044 28 L HA 0.186 4.525 4.340 -0.002 0.000 0.205 28 L C 2.644 179.470 176.870 -0.075 0.000 1.075 28 L CA 1.817 56.633 54.840 -0.041 0.000 0.747 28 L CB -1.077 40.952 42.059 -0.051 0.000 0.903 28 L HN 0.211 nan 8.230 nan 0.000 0.435 29 A N -0.227 122.560 122.820 -0.055 0.000 1.892 29 A HA -0.317 4.002 4.320 -0.002 0.000 0.218 29 A C 2.451 179.998 177.584 -0.061 0.000 1.188 29 A CA 2.135 54.138 52.037 -0.056 0.000 0.631 29 A CB -0.713 18.266 19.000 -0.034 0.000 0.822 29 A HN 0.478 nan 8.150 nan 0.000 0.447 30 R N -0.379 120.091 120.500 -0.049 0.000 2.091 30 R HA -0.154 4.185 4.340 -0.002 0.000 0.238 30 R C 2.243 178.503 176.300 -0.066 0.000 1.136 30 R CA 1.951 58.016 56.100 -0.058 0.000 0.959 30 R CB -1.514 28.765 30.300 -0.035 0.000 0.856 30 R HN 0.599 nan 8.270 nan 0.000 0.437 31 C N -0.363 118.926 119.300 -0.019 0.000 2.440 31 C HA 0.062 4.521 4.460 -0.002 0.000 0.278 31 C C 2.338 177.302 174.990 -0.044 0.000 1.295 31 C CA 0.561 59.599 59.018 0.034 0.000 1.738 31 C CB -1.056 26.727 27.740 0.072 0.000 1.987 31 C HN 0.587 nan 8.230 nan 0.000 0.492 32 L N 0.080 121.254 121.223 -0.082 0.000 2.313 32 L HA 0.012 4.351 4.340 -0.002 0.000 0.214 32 L C 2.281 179.082 176.870 -0.115 0.000 1.119 32 L CA 1.025 55.807 54.840 -0.097 0.000 0.809 32 L CB -0.419 41.576 42.059 -0.106 0.000 0.933 32 L HN 0.371 nan 8.230 nan 0.000 0.449 33 I N -1.183 119.312 120.570 -0.125 0.000 2.296 33 I HA -0.147 4.022 4.170 -0.002 0.000 0.242 33 I C 2.328 178.314 176.117 -0.217 0.000 1.087 33 I CA 0.632 61.849 61.300 -0.139 0.000 1.393 33 I CB -0.137 37.796 38.000 -0.112 0.000 1.093 33 I HN -0.072 nan 8.210 nan 0.000 0.421 34 V N -0.136 119.586 119.914 -0.321 0.000 2.515 34 V HA -0.200 3.919 4.120 -0.002 0.000 0.250 34 V C 0.241 175.848 176.094 -0.811 0.000 1.058 34 V CA 1.423 63.377 62.300 -0.576 0.000 1.064 34 V CB -0.651 30.718 31.823 -0.758 0.000 0.675 34 V HN 0.349 nan 8.190 nan 0.000 0.461 35 Y N -0.868 119.207 120.300 -0.375 0.000 2.658 35 Y HA 0.404 4.953 4.550 -0.002 0.000 0.362 35 Y C -1.989 173.332 175.900 -0.965 0.000 1.017 35 Y CA -2.882 54.684 58.100 -0.889 0.000 1.134 35 Y CB 0.353 38.216 38.460 -0.996 0.000 1.144 35 Y HN 0.183 nan 8.280 nan 0.000 0.655 36 P HA -0.158 nan 4.420 nan 0.000 0.225 36 P C 1.197 178.485 177.300 -0.021 0.000 1.148 36 P CA 1.358 64.375 63.100 -0.138 0.000 0.779 36 P CB -0.085 31.612 31.700 -0.006 0.000 0.780 37 W N 0.239 121.611 121.300 0.119 0.000 2.425 37 W HA -0.111 4.548 4.660 -0.001 0.000 0.277 37 W C 1.706 178.293 176.519 0.113 0.000 1.231 37 W CA 1.570 58.964 57.345 0.080 0.000 1.248 37 W CB -2.544 26.954 29.460 0.064 0.000 1.117 37 W HN -0.074 nan 8.180 nan 0.000 0.568 38 T N -1.047 113.435 114.554 -0.120 0.000 2.822 38 T HA -0.330 4.019 4.350 -0.002 0.000 0.270 38 T C 1.560 176.482 174.700 0.369 0.000 1.064 38 T CA 1.935 64.178 62.100 0.239 0.000 1.131 38 T CB -0.793 68.141 68.868 0.111 0.000 0.858 38 T HN 0.489 nan 8.240 nan 0.000 0.483 39 Q N 0.578 120.496 119.800 0.196 0.000 2.173 39 Q HA -0.149 4.190 4.340 -0.002 0.000 0.208 39 Q C 2.518 178.619 176.000 0.169 0.000 0.989 39 Q CA 1.672 57.600 55.803 0.208 0.000 0.872 39 Q CB -0.319 28.482 28.738 0.106 0.000 0.909 39 Q HN 0.573 nan 8.270 nan 0.000 0.420 40 R N -0.284 120.230 120.500 0.024 0.000 2.193 40 R HA -0.173 4.166 4.340 -0.002 0.000 0.229 40 R C 1.297 177.457 176.300 -0.233 0.000 1.110 40 R CA 1.141 57.163 56.100 -0.130 0.000 0.988 40 R CB 0.017 30.175 30.300 -0.238 0.000 0.871 40 R HN 0.331 nan 8.270 nan 0.000 0.458 41 Y N -1.180 119.050 120.300 -0.117 0.000 2.457 41 Y HA -0.048 4.501 4.550 -0.002 0.000 0.292 41 Y C 0.611 176.102 175.900 -0.682 0.000 1.125 41 Y CA 0.741 58.593 58.100 -0.413 0.000 1.254 41 Y CB 0.251 38.362 38.460 -0.581 0.000 1.012 41 Y HN -0.016 nan 8.280 nan 0.000 0.555 42 F N -1.494 118.364 119.950 -0.153 0.000 2.923 42 F HA 0.397 4.923 4.527 -0.001 0.000 0.314 42 F C 1.774 177.497 175.800 -0.127 0.000 1.196 42 F CA -0.453 57.266 58.000 -0.468 0.000 1.320 42 F CB -0.173 38.195 39.000 -1.054 0.000 0.953 42 F HN -0.090 nan 8.300 nan 0.000 0.505 43 G N 0.506 109.357 108.800 0.086 0.000 2.485 43 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.221 43 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.221 43 G C 1.116 176.129 174.900 0.188 0.000 1.115 43 G CA 0.659 45.828 45.100 0.115 0.000 0.751 43 G HN 0.307 nan 8.290 nan 0.000 0.567 44 N N 0.066 118.932 118.700 0.278 0.000 2.758 44 N HA 0.201 4.940 4.740 -0.002 0.000 0.293 44 N C -0.463 175.290 175.510 0.404 0.000 1.273 44 N CA -0.078 53.136 53.050 0.274 0.000 1.022 44 N CB 0.297 38.901 38.487 0.193 0.000 1.334 44 N HN 0.175 nan 8.380 nan 0.000 0.519 45 F N 0.087 120.082 119.950 0.076 0.000 2.746 45 F HA 0.308 4.834 4.527 -0.002 0.000 0.320 45 F C 1.602 177.431 175.800 0.047 0.000 1.097 45 F CA -0.180 57.861 58.000 0.069 0.000 1.195 45 F CB 0.503 39.559 39.000 0.093 0.000 1.056 45 F HN 0.217 nan 8.300 nan 0.000 0.562 46 G N 0.831 109.737 108.800 0.176 0.000 2.445 46 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.212 46 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.212 46 G C -0.660 174.306 174.900 0.109 0.000 1.217 46 G CA -0.731 44.430 45.100 0.102 0.000 1.002 46 G HN 0.123 nan 8.290 nan 0.000 0.574 47 N N 1.387 120.141 118.700 0.090 0.000 2.400 47 N HA 0.400 5.139 4.740 -0.002 0.000 0.267 47 N C 0.891 176.471 175.510 0.115 0.000 1.208 47 N CA 0.037 53.147 53.050 0.101 0.000 0.951 47 N CB -0.163 38.377 38.487 0.088 0.000 1.227 47 N HN 0.517 nan 8.380 nan 0.000 0.488 48 L N 3.487 124.792 121.223 0.136 0.000 3.066 48 L HA 0.159 4.498 4.340 -0.002 0.000 0.265 48 L C 0.747 177.704 176.870 0.145 0.000 1.232 48 L CA -0.244 54.666 54.840 0.117 0.000 1.031 48 L CB -0.140 41.984 42.059 0.109 0.000 1.379 48 L HN 0.531 nan 8.230 nan 0.000 0.563 49 Y N 0.783 121.099 120.300 0.026 0.000 2.544 49 Y HA 0.132 4.681 4.550 -0.002 0.000 0.286 49 Y C 0.720 176.628 175.900 0.015 0.000 1.141 49 Y CA 0.068 58.181 58.100 0.022 0.000 1.299 49 Y CB 0.534 39.007 38.460 0.022 0.000 1.030 49 Y HN 0.351 nan 8.280 nan 0.000 0.543 50 N N -0.758 117.904 118.700 -0.064 0.000 2.396 50 N HA 0.326 5.065 4.740 -0.002 0.000 0.275 50 N C 0.272 175.743 175.510 -0.064 0.000 1.218 50 N CA 0.151 53.117 53.050 -0.139 0.000 0.812 50 N CB 1.486 39.900 38.487 -0.122 0.000 1.592 50 N HN 0.035 nan 8.380 nan 0.000 0.480 51 A N 1.770 124.544 122.820 -0.075 0.000 1.940 51 A HA 0.021 4.340 4.320 -0.002 0.000 0.219 51 A C 1.867 179.430 177.584 -0.035 0.000 1.176 51 A CA 2.202 54.207 52.037 -0.055 0.000 0.631 51 A CB -1.155 17.808 19.000 -0.062 0.000 0.814 51 A HN 0.789 nan 8.150 nan 0.000 0.446 52 A N -0.476 122.327 122.820 -0.030 0.000 1.968 52 A HA 0.307 4.626 4.320 -0.002 0.000 0.217 52 A C 2.423 180.008 177.584 0.002 0.000 1.169 52 A CA 1.601 53.629 52.037 -0.014 0.000 0.638 52 A CB -0.768 18.224 19.000 -0.012 0.000 0.812 52 A HN 0.939 nan 8.150 nan 0.000 0.446 53 A N 0.274 123.101 122.820 0.011 0.000 1.898 53 A HA -0.055 4.263 4.320 -0.002 0.000 0.216 53 A C 2.083 179.685 177.584 0.030 0.000 1.181 53 A CA 1.483 53.540 52.037 0.034 0.000 0.620 53 A CB -0.575 18.464 19.000 0.064 0.000 0.819 53 A HN 0.478 nan 8.150 nan 0.000 0.442 54 I N -0.618 119.963 120.570 0.017 0.000 2.142 54 I HA -0.283 3.886 4.170 -0.002 0.000 0.240 54 I C 2.595 178.714 176.117 0.004 0.000 1.078 54 I CA 1.211 62.517 61.300 0.010 0.000 1.343 54 I CB -0.408 37.584 38.000 -0.013 0.000 1.046 54 I HN 0.231 nan 8.210 nan 0.000 0.405 55 M N 0.405 120.001 119.600 -0.006 0.000 2.116 55 M HA -0.195 4.284 4.480 -0.002 0.000 0.255 55 M C 2.097 178.399 176.300 0.003 0.000 1.075 55 M CA 2.069 57.365 55.300 -0.006 0.000 1.087 55 M CB -1.866 30.726 32.600 -0.012 0.000 1.340 55 M HN 0.389 nan 8.290 nan 0.000 0.402 56 G N -0.571 108.235 108.800 0.009 0.000 3.088 56 G HA2 -0.042 3.917 3.960 -0.002 0.000 0.217 56 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.217 56 G C 0.474 175.385 174.900 0.020 0.000 1.159 56 G CA -0.272 44.835 45.100 0.013 0.000 0.760 56 G HN 0.366 nan 8.290 nan 0.000 0.550 57 N N 1.459 120.176 118.700 0.027 0.000 2.442 57 N HA 0.144 4.882 4.740 -0.002 0.000 0.265 57 N C -1.318 174.212 175.510 0.034 0.000 1.138 57 N CA -1.557 51.515 53.050 0.036 0.000 0.956 57 N CB 2.334 40.856 38.487 0.059 0.000 1.067 57 N HN -0.029 nan 8.380 nan 0.000 0.474 58 P HA -0.026 nan 4.420 nan 0.000 0.231 58 P C 1.465 178.770 177.300 0.008 0.000 1.168 58 P CA 0.563 63.672 63.100 0.015 0.000 0.779 58 P CB 0.397 32.098 31.700 0.002 0.000 0.844 59 M N -0.418 119.170 119.600 -0.019 0.000 2.132 59 M HA -0.063 4.416 4.480 -0.002 0.000 0.263 59 M C 2.327 178.689 176.300 0.103 0.000 1.065 59 M CA 1.356 56.596 55.300 -0.101 0.000 1.122 59 M CB -1.265 31.153 32.600 -0.304 0.000 1.365 59 M HN -0.042 nan 8.290 nan 0.000 0.411 60 I N 0.133 120.816 120.570 0.189 0.000 2.286 60 I HA -0.253 3.916 4.170 -0.002 0.000 0.248 60 I C 2.636 178.836 176.117 0.138 0.000 1.115 60 I CA 1.111 62.529 61.300 0.196 0.000 1.392 60 I CB -0.609 37.443 38.000 0.086 0.000 1.065 60 I HN 0.205 nan 8.210 nan 0.000 0.418 61 A N 0.981 123.856 122.820 0.092 0.000 1.858 61 A HA -0.242 4.077 4.320 -0.002 0.000 0.216 61 A C 2.425 180.065 177.584 0.094 0.000 1.190 61 A CA 1.720 53.801 52.037 0.072 0.000 0.617 61 A CB -0.567 18.462 19.000 0.049 0.000 0.827 61 A HN 0.247 nan 8.150 nan 0.000 0.443 62 K N -0.459 119.999 120.400 0.097 0.000 2.020 62 K HA -0.283 4.036 4.320 -0.002 0.000 0.212 62 K C 1.939 178.644 176.600 0.174 0.000 1.050 62 K CA 2.556 58.909 56.287 0.110 0.000 0.929 62 K CB -0.630 31.911 32.500 0.068 0.000 0.714 62 K HN 0.645 nan 8.250 nan 0.000 0.443 63 H N -0.571 118.596 119.070 0.162 0.000 2.395 63 H HA 0.062 4.617 4.556 -0.002 0.000 0.299 63 H C 1.876 177.302 175.328 0.163 0.000 1.070 63 H CA 1.966 58.154 56.048 0.234 0.000 1.356 63 H CB -0.460 29.579 29.762 0.462 0.000 1.401 63 H HN 0.381 nan 8.280 nan 0.000 0.524 64 G N -0.840 108.013 108.800 0.089 0.000 2.469 64 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.219 64 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.219 64 G C 1.722 176.619 174.900 -0.006 0.000 1.150 64 G CA 1.472 46.579 45.100 0.011 0.000 0.763 64 G HN 0.469 nan 8.290 nan 0.000 0.561 65 T N 0.833 115.419 114.554 0.053 0.000 2.788 65 T HA -0.103 4.246 4.350 -0.002 0.000 0.268 65 T C 2.603 177.385 174.700 0.136 0.000 1.044 65 T CA 1.720 63.887 62.100 0.112 0.000 1.139 65 T CB -0.493 68.483 68.868 0.179 0.000 0.867 65 T HN 0.301 nan 8.240 nan 0.000 0.454 66 T N 2.129 116.721 114.554 0.063 0.000 2.788 66 T HA 0.042 4.391 4.350 -0.002 0.000 0.268 66 T C 1.956 176.627 174.700 -0.049 0.000 1.044 66 T CA 0.792 62.911 62.100 0.032 0.000 1.139 66 T CB -0.392 68.459 68.868 -0.029 0.000 0.867 66 T HN 0.342 nan 8.240 nan 0.000 0.454 67 I N 0.698 121.174 120.570 -0.156 0.000 2.179 67 I HA -0.134 4.035 4.170 -0.002 0.000 0.242 67 I C 2.298 178.369 176.117 -0.076 0.000 1.088 67 I CA 0.974 62.208 61.300 -0.111 0.000 1.357 67 I CB -0.318 37.630 38.000 -0.087 0.000 1.051 67 I HN 0.195 nan 8.210 nan 0.000 0.409 68 L N -0.056 121.088 121.223 -0.131 0.000 2.093 68 L HA -0.234 4.105 4.340 -0.002 0.000 0.208 68 L C 2.533 179.105 176.870 -0.496 0.000 1.085 68 L CA 2.087 56.730 54.840 -0.329 0.000 0.755 68 L CB -1.415 40.355 42.059 -0.482 0.000 0.904 68 L HN 0.355 nan 8.230 nan 0.000 0.435 69 H N -0.961 117.994 119.070 -0.192 0.000 2.387 69 H HA -0.088 4.467 4.556 -0.002 0.000 0.299 69 H C 2.213 177.513 175.328 -0.046 0.000 1.090 69 H CA 1.230 57.242 56.048 -0.059 0.000 1.332 69 H CB -0.151 29.642 29.762 0.050 0.000 1.386 69 H HN 0.355 nan 8.280 nan 0.000 0.516 70 G N 0.239 109.063 108.800 0.041 0.000 2.422 70 G HA2 -0.199 3.759 3.960 -0.002 0.000 0.218 70 G HA3 -0.199 3.759 3.960 -0.002 0.000 0.218 70 G C 1.591 176.527 174.900 0.060 0.000 1.146 70 G CA 0.592 45.684 45.100 -0.014 0.000 0.769 70 G HN 0.271 nan 8.290 nan 0.000 0.547 71 L N 0.199 121.447 121.223 0.042 0.000 2.046 71 L HA -0.075 4.264 4.340 -0.002 0.000 0.208 71 L C 2.525 179.357 176.870 -0.064 0.000 1.077 71 L CA 1.519 56.413 54.840 0.090 0.000 0.747 71 L CB -0.404 41.762 42.059 0.178 0.000 0.896 71 L HN 0.226 nan 8.230 nan 0.000 0.432 72 D N -0.031 120.271 120.400 -0.164 0.000 2.158 72 D HA -0.214 4.425 4.640 -0.002 0.000 0.197 72 D C 2.247 178.528 176.300 -0.032 0.000 0.995 72 D CA 1.282 55.194 54.000 -0.147 0.000 0.846 72 D CB 0.165 40.998 40.800 0.054 0.000 0.941 72 D HN 0.095 nan 8.370 nan 0.000 0.456 73 R N -0.095 120.443 120.500 0.063 0.000 2.105 73 R HA -0.069 4.270 4.340 -0.002 0.000 0.239 73 R C 2.338 178.693 176.300 0.093 0.000 1.135 73 R CA 1.359 57.522 56.100 0.105 0.000 0.967 73 R CB -0.336 30.058 30.300 0.157 0.000 0.861 73 R HN 0.178 nan 8.270 nan 0.000 0.442 74 A N 0.342 123.224 122.820 0.103 0.000 1.969 74 A HA -0.078 4.241 4.320 -0.002 0.000 0.218 74 A C 2.293 179.898 177.584 0.034 0.000 1.169 74 A CA 1.179 53.213 52.037 -0.005 0.000 0.635 74 A CB -0.341 18.554 19.000 -0.175 0.000 0.810 74 A HN 0.123 nan 8.150 nan 0.000 0.445 75 V N 0.492 120.348 119.914 -0.096 0.000 2.358 75 V HA -0.194 3.925 4.120 -0.002 0.000 0.246 75 V C 2.252 178.228 176.094 -0.196 0.000 1.047 75 V CA 1.989 64.095 62.300 -0.324 0.000 1.035 75 V CB -0.500 30.951 31.823 -0.620 0.000 0.658 75 V HN 0.431 nan 8.190 nan 0.000 0.452 76 K N 0.416 120.751 120.400 -0.108 0.000 2.432 76 K HA 0.053 4.372 4.320 -0.002 0.000 0.196 76 K C 0.463 177.039 176.600 -0.040 0.000 1.038 76 K CA 0.496 56.747 56.287 -0.059 0.000 0.986 76 K CB -0.123 32.368 32.500 -0.015 0.000 0.782 76 K HN 0.467 nan 8.250 nan 0.000 0.485 77 N N 0.422 119.101 118.700 -0.034 0.000 2.610 77 N HA 0.171 4.910 4.740 -0.002 0.000 0.307 77 N C 0.573 176.082 175.510 -0.002 0.000 1.813 77 N CA -0.032 53.012 53.050 -0.009 0.000 0.901 77 N CB 0.687 39.181 38.487 0.012 0.000 1.354 77 N HN 0.013 nan 8.380 nan 0.000 0.491 78 M N -0.133 119.444 119.600 -0.040 0.000 2.346 78 M HA -0.100 4.379 4.480 -0.002 0.000 0.263 78 M C 0.302 176.768 176.300 0.277 0.000 1.064 78 M CA 1.494 56.773 55.300 -0.033 0.000 1.083 78 M CB 0.144 32.477 32.600 -0.446 0.000 1.399 78 M HN 0.039 nan 8.290 nan 0.000 0.435 79 D N -0.784 119.736 120.400 0.200 0.000 2.349 79 D HA 0.046 4.685 4.640 -0.002 0.000 0.214 79 D C 0.147 176.513 176.300 0.110 0.000 1.063 79 D CA 0.442 54.572 54.000 0.216 0.000 0.847 79 D CB 0.025 40.922 40.800 0.161 0.000 0.933 79 D HN 0.237 nan 8.370 nan 0.000 0.513 80 N N 0.411 119.154 118.700 0.072 0.000 2.598 80 N HA 0.184 4.923 4.740 -0.002 0.000 0.295 80 N C 0.896 176.401 175.510 -0.009 0.000 1.729 80 N CA -0.069 52.998 53.050 0.030 0.000 0.877 80 N CB 0.255 38.760 38.487 0.030 0.000 1.405 80 N HN -0.063 nan 8.380 nan 0.000 0.491 81 I N -0.182 120.359 120.570 -0.049 0.000 2.252 81 I HA -0.190 3.979 4.170 -0.002 0.000 0.245 81 I C 2.332 178.330 176.117 -0.199 0.000 1.102 81 I CA 0.838 62.011 61.300 -0.211 0.000 1.385 81 I CB 0.035 37.859 38.000 -0.293 0.000 1.064 81 I HN 0.278 nan 8.210 nan 0.000 0.414 82 K N 1.573 121.910 120.400 -0.105 0.000 2.009 82 K HA -0.239 4.080 4.320 -0.002 0.000 0.210 82 K C 2.218 178.824 176.600 0.010 0.000 1.049 82 K CA 1.891 58.148 56.287 -0.051 0.000 0.929 82 K CB -0.173 32.310 32.500 -0.028 0.000 0.714 82 K HN 0.282 nan 8.250 nan 0.000 0.440 83 A N 0.487 123.316 122.820 0.015 0.000 1.902 83 A HA -0.128 4.191 4.320 -0.002 0.000 0.217 83 A C 2.195 179.819 177.584 0.067 0.000 1.181 83 A CA 2.184 54.242 52.037 0.035 0.000 0.623 83 A CB -1.051 17.965 19.000 0.026 0.000 0.818 83 A HN 0.488 nan 8.150 nan 0.000 0.443 84 T N -1.354 113.252 114.554 0.085 0.000 2.803 84 T HA -0.144 4.204 4.350 -0.002 0.000 0.269 84 T C 1.245 176.120 174.700 0.292 0.000 1.052 84 T CA 1.594 63.790 62.100 0.160 0.000 1.136 84 T CB -0.357 68.608 68.868 0.162 0.000 0.864 84 T HN 0.523 nan 8.240 nan 0.000 0.467 85 Y N 0.559 120.832 120.300 -0.045 0.000 2.468 85 Y HA 0.559 5.108 4.550 -0.002 0.000 0.268 85 Y C 2.080 177.948 175.900 -0.052 0.000 1.177 85 Y CA -1.208 56.855 58.100 -0.061 0.000 1.265 85 Y CB -0.911 37.484 38.460 -0.108 0.000 1.103 85 Y HN 0.165 nan 8.280 nan 0.000 0.522 86 A N 0.225 123.102 122.820 0.094 0.000 1.884 86 A HA -0.215 4.104 4.320 -0.002 0.000 0.219 86 A C 2.224 179.810 177.584 0.003 0.000 1.197 86 A CA 2.054 54.111 52.037 0.033 0.000 0.637 86 A CB -0.292 18.722 19.000 0.022 0.000 0.827 86 A HN 0.280 nan 8.150 nan 0.000 0.450 87 E N -0.232 119.965 120.200 -0.006 0.000 2.150 87 E HA -0.093 4.255 4.350 -0.002 0.000 0.193 87 E C 2.086 178.665 176.600 -0.036 0.000 0.985 87 E CA 0.773 57.158 56.400 -0.024 0.000 0.814 87 E CB -0.374 29.311 29.700 -0.025 0.000 0.752 87 E HN 0.696 nan 8.360 nan 0.000 0.466 88 L N 0.632 121.822 121.223 -0.055 0.000 2.056 88 L HA -0.156 4.182 4.340 -0.002 0.000 0.207 88 L C 2.706 179.619 176.870 0.073 0.000 1.078 88 L CA 1.123 55.944 54.840 -0.032 0.000 0.749 88 L CB -0.484 41.422 42.059 -0.254 0.000 0.901 88 L HN 0.102 nan 8.230 nan 0.000 0.433 89 S N -0.220 115.480 115.700 0.001 0.000 2.359 89 S HA -0.186 4.283 4.470 -0.002 0.000 0.224 89 S C 2.018 176.617 174.600 -0.002 0.000 1.035 89 S CA 1.643 59.840 58.200 -0.004 0.000 1.018 89 S CB -0.254 62.928 63.200 -0.031 0.000 0.876 89 S HN 0.172 nan 8.310 nan 0.000 0.448 90 V N 2.161 122.057 119.914 -0.029 0.000 2.255 90 V HA -0.170 3.949 4.120 -0.002 0.000 0.247 90 V C 2.498 178.548 176.094 -0.072 0.000 1.051 90 V CA 2.058 64.325 62.300 -0.055 0.000 1.018 90 V CB -0.890 30.901 31.823 -0.053 0.000 0.641 90 V HN 0.586 nan 8.190 nan 0.000 0.445 91 L N 0.037 121.215 121.223 -0.075 0.000 1.990 91 L HA -0.261 4.078 4.340 -0.002 0.000 0.213 91 L C 2.303 179.062 176.870 -0.186 0.000 1.072 91 L CA 2.397 57.148 54.840 -0.149 0.000 0.755 91 L CB -0.963 40.975 42.059 -0.201 0.000 0.889 91 L HN 0.464 nan 8.230 nan 0.000 0.432 92 H N -1.624 117.422 119.070 -0.041 0.000 2.428 92 H HA 0.043 4.598 4.556 -0.002 0.000 0.296 92 H C 2.049 177.384 175.328 0.013 0.000 1.062 92 H CA 1.289 57.353 56.048 0.027 0.000 1.350 92 H CB 0.105 29.972 29.762 0.176 0.000 1.403 92 H HN 0.386 nan 8.280 nan 0.000 0.533 93 S N -0.546 115.202 115.700 0.080 0.000 2.432 93 S HA -0.070 4.399 4.470 -0.002 0.000 0.203 93 S C 1.933 176.402 174.600 -0.218 0.000 0.987 93 S CA 0.274 58.472 58.200 -0.003 0.000 0.908 93 S CB -0.026 63.186 63.200 0.021 0.000 0.883 93 S HN 0.440 nan 8.310 nan 0.000 0.577 94 E N 1.647 121.727 120.200 -0.199 0.000 2.070 94 E HA -0.252 4.097 4.350 -0.002 0.000 0.197 94 E C 2.042 178.389 176.600 -0.421 0.000 1.004 94 E CA 1.342 57.579 56.400 -0.272 0.000 0.805 94 E CB -0.079 29.540 29.700 -0.136 0.000 0.744 94 E HN 0.351 nan 8.360 nan 0.000 0.451 95 K N 0.007 120.237 120.400 -0.284 0.000 2.029 95 K HA -0.026 4.293 4.320 -0.002 0.000 0.205 95 K C 2.110 178.572 176.600 -0.230 0.000 1.042 95 K CA 0.838 56.991 56.287 -0.224 0.000 0.949 95 K CB 0.035 32.452 32.500 -0.139 0.000 0.740 95 K HN 0.170 nan 8.250 nan 0.000 0.442 96 L N 0.423 121.527 121.223 -0.199 0.000 2.592 96 L HA 0.128 4.467 4.340 -0.002 0.000 0.227 96 L C -0.383 176.508 176.870 0.035 0.000 1.127 96 L CA -0.064 54.725 54.840 -0.084 0.000 0.884 96 L CB -0.410 41.577 42.059 -0.120 0.000 1.065 96 L HN 0.343 nan 8.230 nan 0.000 0.457 97 H N -0.741 118.352 119.070 0.038 0.000 2.394 97 H HA -0.136 4.419 4.556 -0.002 0.000 0.322 97 H C -0.249 175.125 175.328 0.077 0.000 1.012 97 H CA -0.223 55.860 56.048 0.059 0.000 1.084 97 H CB -1.425 28.376 29.762 0.064 0.000 1.597 97 H HN 0.012 nan 8.280 nan 0.000 0.375 98 V N 1.412 121.319 119.914 -0.011 0.000 2.427 98 V HA -0.022 4.097 4.120 -0.002 0.000 0.268 98 V C 1.036 176.953 176.094 -0.295 0.000 1.046 98 V CA -0.399 61.666 62.300 -0.391 0.000 0.970 98 V CB 1.250 32.713 31.823 -0.601 0.000 1.001 98 V HN 0.544 nan 8.190 nan 0.000 0.476 99 D N 8.447 128.746 120.400 -0.169 0.000 2.487 99 D HA 0.012 4.651 4.640 -0.002 0.000 0.243 99 D C -1.190 174.902 176.300 -0.347 0.000 1.154 99 D CA -1.054 52.874 54.000 -0.121 0.000 0.876 99 D CB 1.804 42.607 40.800 0.005 0.000 1.161 99 D HN 0.303 nan 8.370 nan 0.000 0.478 100 P HA -0.156 nan 4.420 nan 0.000 0.221 100 P C 0.669 177.867 177.300 -0.170 0.000 1.145 100 P CA 0.729 63.689 63.100 -0.235 0.000 0.795 100 P CB 0.377 32.131 31.700 0.091 0.000 0.775 101 D N -0.203 120.131 120.400 -0.111 0.000 2.182 101 D HA -0.139 4.500 4.640 -0.002 0.000 0.201 101 D C 1.706 177.952 176.300 -0.090 0.000 0.986 101 D CA 0.828 54.794 54.000 -0.056 0.000 0.847 101 D CB -0.603 40.185 40.800 -0.019 0.000 0.942 101 D HN 0.216 nan 8.370 nan 0.000 0.467 102 N N 0.109 118.692 118.700 -0.195 0.000 2.244 102 N HA -0.104 4.635 4.740 -0.002 0.000 0.183 102 N C 1.675 177.092 175.510 -0.156 0.000 1.016 102 N CA 0.410 53.346 53.050 -0.191 0.000 0.866 102 N CB -0.315 38.019 38.487 -0.255 0.000 0.980 102 N HN 0.204 nan 8.380 nan 0.000 0.430 103 F N 2.021 121.939 119.950 -0.053 0.000 2.126 103 F HA -0.081 4.445 4.527 -0.002 0.000 0.299 103 F C 2.260 178.034 175.800 -0.044 0.000 1.096 103 F CA 0.859 58.820 58.000 -0.064 0.000 1.255 103 F CB -0.481 38.469 39.000 -0.082 0.000 0.997 103 F HN -0.020 nan 8.300 nan 0.000 0.479 104 K N 0.130 120.604 120.400 0.123 0.000 2.103 104 K HA -0.048 4.271 4.320 -0.002 0.000 0.204 104 K C 2.148 178.758 176.600 0.016 0.000 1.052 104 K CA 0.949 57.274 56.287 0.063 0.000 0.945 104 K CB -0.518 32.009 32.500 0.045 0.000 0.722 104 K HN 0.309 nan 8.250 nan 0.000 0.443 105 L N 1.220 122.401 121.223 -0.071 0.000 2.046 105 L HA -0.179 4.159 4.340 -0.002 0.000 0.208 105 L C 2.507 179.382 176.870 0.008 0.000 1.077 105 L CA 0.694 55.417 54.840 -0.195 0.000 0.747 105 L CB -0.517 41.199 42.059 -0.572 0.000 0.896 105 L HN 0.212 nan 8.230 nan 0.000 0.432 106 L N -0.430 120.821 121.223 0.046 0.000 2.017 106 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 106 L C 2.577 179.513 176.870 0.109 0.000 1.073 106 L CA 1.813 56.715 54.840 0.103 0.000 0.745 106 L CB -0.662 41.471 42.059 0.124 0.000 0.894 106 L HN 0.212 nan 8.230 nan 0.000 0.432 107 S N 0.325 116.084 115.700 0.097 0.000 2.374 107 S HA -0.199 4.270 4.470 -0.002 0.000 0.227 107 S C 1.472 176.148 174.600 0.126 0.000 1.037 107 S CA 1.651 59.904 58.200 0.088 0.000 1.024 107 S CB -0.270 62.963 63.200 0.055 0.000 0.861 107 S HN 0.527 nan 8.310 nan 0.000 0.456 108 D N 0.535 121.012 120.400 0.129 0.000 2.144 108 D HA -0.034 4.604 4.640 -0.002 0.000 0.200 108 D C 2.025 178.423 176.300 0.163 0.000 0.978 108 D CA 0.712 54.807 54.000 0.159 0.000 0.833 108 D CB -0.490 40.405 40.800 0.160 0.000 0.961 108 D HN 0.382 nan 8.370 nan 0.000 0.470 109 C N 0.377 119.773 119.300 0.161 0.000 2.446 109 C HA -0.042 4.416 4.460 -0.002 0.000 0.277 109 C C 2.678 177.719 174.990 0.085 0.000 1.275 109 C CA -0.087 59.002 59.018 0.119 0.000 1.727 109 C CB -0.956 26.854 27.740 0.116 0.000 2.010 109 C HN 0.311 nan 8.230 nan 0.000 0.486 110 L N 1.347 122.636 121.223 0.110 0.000 2.012 110 L HA -0.147 4.192 4.340 -0.002 0.000 0.210 110 L C 2.471 179.420 176.870 0.131 0.000 1.073 110 L CA 2.320 57.230 54.840 0.116 0.000 0.748 110 L CB -1.285 40.878 42.059 0.174 0.000 0.891 110 L HN 0.297 nan 8.230 nan 0.000 0.431 111 T N 0.093 114.787 114.554 0.233 0.000 2.665 111 T HA -0.214 4.135 4.350 -0.002 0.000 0.268 111 T C 1.947 176.622 174.700 -0.042 0.000 1.035 111 T CA 2.312 64.548 62.100 0.226 0.000 1.151 111 T CB -0.424 68.662 68.868 0.362 0.000 0.862 111 T HN 0.370 nan 8.240 nan 0.000 0.438 112 I N 0.576 121.156 120.570 0.016 0.000 2.394 112 I HA -0.108 4.061 4.170 -0.002 0.000 0.251 112 I C 2.370 178.425 176.117 -0.103 0.000 1.136 112 I CA 0.654 61.938 61.300 -0.027 0.000 1.425 112 I CB -0.248 37.767 38.000 0.025 0.000 1.079 112 I HN 0.092 nan 8.210 nan 0.000 0.425 113 V N 0.106 119.961 119.914 -0.099 0.000 2.358 113 V HA -0.199 3.920 4.120 -0.002 0.000 0.246 113 V C 2.384 178.342 176.094 -0.228 0.000 1.047 113 V CA 1.345 63.570 62.300 -0.126 0.000 1.035 113 V CB -0.238 31.535 31.823 -0.082 0.000 0.658 113 V HN 0.223 nan 8.190 nan 0.000 0.452 114 V N 0.391 120.095 119.914 -0.350 0.000 2.358 114 V HA -0.230 3.888 4.120 -0.002 0.000 0.246 114 V C 2.726 178.379 176.094 -0.734 0.000 1.047 114 V CA 1.917 63.861 62.300 -0.593 0.000 1.035 114 V CB -1.119 30.166 31.823 -0.896 0.000 0.658 114 V HN 0.548 nan 8.190 nan 0.000 0.452 115 A N 0.108 122.437 122.820 -0.819 0.000 1.908 115 A HA -0.167 4.152 4.320 -0.002 0.000 0.218 115 A C 2.423 179.867 177.584 -0.233 0.000 1.181 115 A CA 2.289 53.981 52.037 -0.575 0.000 0.627 115 A CB -0.794 18.074 19.000 -0.221 0.000 0.818 115 A HN 0.576 nan 8.150 nan 0.000 0.445 116 A N -1.049 121.657 122.820 -0.189 0.000 1.898 116 A HA -0.195 4.124 4.320 -0.002 0.000 0.216 116 A C 2.227 179.744 177.584 -0.111 0.000 1.181 116 A CA 1.769 53.740 52.037 -0.110 0.000 0.620 116 A CB -0.579 18.367 19.000 -0.090 0.000 0.819 116 A HN 0.661 nan 8.150 nan 0.000 0.442 117 Q N -0.441 119.268 119.800 -0.153 0.000 2.016 117 Q HA -0.092 4.247 4.340 -0.002 0.000 0.200 117 Q C 1.985 177.915 176.000 -0.118 0.000 0.978 117 Q CA 1.531 57.255 55.803 -0.131 0.000 0.833 117 Q CB -0.179 28.467 28.738 -0.153 0.000 0.895 117 Q HN 0.668 nan 8.270 nan 0.000 0.427 118 L N -0.393 120.736 121.223 -0.156 0.000 2.240 118 L HA 0.077 4.416 4.340 -0.002 0.000 0.211 118 L C 1.515 178.375 176.870 -0.016 0.000 1.106 118 L CA 0.489 55.276 54.840 -0.089 0.000 0.793 118 L CB -0.672 41.329 42.059 -0.096 0.000 0.927 118 L HN 0.556 nan 8.230 nan 0.000 0.446 119 G N 0.491 109.286 108.800 -0.009 0.000 2.547 119 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.271 119 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.271 119 G C 0.784 175.727 174.900 0.071 0.000 1.209 119 G CA 0.213 45.327 45.100 0.024 0.000 0.959 119 G HN 0.058 nan 8.290 nan 0.000 0.563 120 K N 0.570 121.000 120.400 0.049 0.000 2.218 120 K HA -0.081 4.238 4.320 -0.002 0.000 0.205 120 K C 2.967 179.603 176.600 0.061 0.000 1.046 120 K CA 2.088 58.406 56.287 0.051 0.000 0.933 120 K CB -0.910 31.608 32.500 0.030 0.000 0.728 120 K HN 0.911 nan 8.250 nan 0.000 0.454 121 A N 0.302 123.160 122.820 0.064 0.000 2.070 121 A HA -0.132 4.187 4.320 -0.002 0.000 0.220 121 A C 1.115 178.766 177.584 0.111 0.000 1.159 121 A CA 0.493 52.570 52.037 0.066 0.000 0.656 121 A CB -0.436 18.590 19.000 0.045 0.000 0.800 121 A HN 0.228 nan 8.150 nan 0.000 0.453 122 F N 2.389 122.315 119.950 -0.039 0.000 2.640 122 F HA 0.294 4.820 4.527 -0.001 0.000 0.354 122 F C 1.131 176.930 175.800 -0.002 0.000 1.213 122 F CA -0.690 57.282 58.000 -0.047 0.000 1.314 122 F CB -0.538 38.411 39.000 -0.085 0.000 1.679 122 F HN 0.205 nan 8.300 nan 0.000 0.622 123 S N 0.715 116.327 115.700 -0.146 0.000 2.626 123 S HA 0.353 4.822 4.470 -0.002 0.000 0.257 123 S C 1.671 176.133 174.600 -0.230 0.000 1.288 123 S CA -0.241 57.886 58.200 -0.122 0.000 0.980 123 S CB 0.886 64.061 63.200 -0.042 0.000 0.975 123 S HN 0.513 nan 8.310 nan 0.000 0.577 124 G N -0.197 108.529 108.800 -0.123 0.000 2.418 124 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.217 124 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.217 124 G C 1.249 176.097 174.900 -0.087 0.000 1.158 124 G CA 0.811 45.848 45.100 -0.105 0.000 0.771 124 G HN 0.842 nan 8.290 nan 0.000 0.545 125 E N -0.332 119.839 120.200 -0.049 0.000 2.058 125 E HA -0.117 4.232 4.350 -0.002 0.000 0.194 125 E C 2.782 179.473 176.600 0.151 0.000 0.997 125 E CA 1.133 57.544 56.400 0.019 0.000 0.801 125 E CB -0.101 29.562 29.700 -0.060 0.000 0.746 125 E HN 0.286 nan 8.360 nan 0.000 0.450 126 V N 1.032 120.983 119.914 0.062 0.000 2.295 126 V HA -0.290 3.829 4.120 -0.002 0.000 0.246 126 V C 2.498 178.473 176.094 -0.198 0.000 1.049 126 V CA 2.046 64.331 62.300 -0.025 0.000 1.024 126 V CB -0.541 31.205 31.823 -0.129 0.000 0.648 126 V HN 0.344 nan 8.190 nan 0.000 0.447 127 Q N -0.257 119.217 119.800 -0.544 0.000 2.124 127 Q HA -0.222 4.117 4.340 -0.002 0.000 0.202 127 Q C 2.277 178.306 176.000 0.049 0.000 0.977 127 Q CA 1.815 57.374 55.803 -0.407 0.000 0.850 127 Q CB -0.245 28.194 28.738 -0.500 0.000 0.901 127 Q HN 0.641 nan 8.270 nan 0.000 0.429 128 A N 1.078 123.926 122.820 0.047 0.000 1.859 128 A HA -0.239 4.080 4.320 -0.002 0.000 0.217 128 A C 2.321 180.034 177.584 0.213 0.000 1.198 128 A CA 2.223 54.336 52.037 0.126 0.000 0.629 128 A CB -1.230 17.832 19.000 0.104 0.000 0.830 128 A HN 0.577 nan 8.150 nan 0.000 0.446 129 A N -1.702 121.275 122.820 0.261 0.000 1.902 129 A HA -0.041 4.278 4.320 -0.002 0.000 0.217 129 A C 2.071 179.883 177.584 0.379 0.000 1.181 129 A CA 1.734 53.963 52.037 0.319 0.000 0.623 129 A CB -0.731 18.424 19.000 0.259 0.000 0.818 129 A HN 0.623 nan 8.150 nan 0.000 0.443 130 F N 0.475 120.548 119.950 0.206 0.000 2.102 130 F HA -0.199 4.327 4.527 -0.002 0.000 0.298 130 F C 2.472 178.479 175.800 0.344 0.000 1.105 130 F CA 2.251 60.425 58.000 0.290 0.000 1.239 130 F CB -0.503 38.701 39.000 0.340 0.000 0.991 130 F HN 0.317 nan 8.300 nan 0.000 0.474 131 Q N 0.893 120.875 119.800 0.305 0.000 2.124 131 Q HA -0.222 4.117 4.340 -0.002 0.000 0.202 131 Q C 2.269 178.359 176.000 0.149 0.000 0.977 131 Q CA 2.060 57.964 55.803 0.169 0.000 0.850 131 Q CB -0.430 28.414 28.738 0.177 0.000 0.901 131 Q HN 0.469 nan 8.270 nan 0.000 0.429 132 K N -1.022 119.514 120.400 0.227 0.000 2.026 132 K HA -0.179 4.140 4.320 -0.002 0.000 0.208 132 K C 1.940 178.742 176.600 0.336 0.000 1.048 132 K CA 1.386 57.818 56.287 0.242 0.000 0.929 132 K CB -0.437 32.245 32.500 0.303 0.000 0.713 132 K HN 0.286 nan 8.250 nan 0.000 0.439 133 F N 1.865 121.983 119.950 0.281 0.000 2.046 133 F HA -0.227 4.299 4.527 -0.002 0.000 0.297 133 F C 1.722 177.532 175.800 0.018 0.000 1.123 133 F CA 1.653 59.770 58.000 0.194 0.000 1.199 133 F CB -0.433 38.564 39.000 -0.006 0.000 0.972 133 F HN -0.026 nan 8.300 nan 0.000 0.474 134 L N -0.380 120.757 121.223 -0.144 0.000 2.081 134 L HA -0.278 4.061 4.340 -0.002 0.000 0.212 134 L C 2.530 179.289 176.870 -0.184 0.000 1.080 134 L CA 1.520 56.203 54.840 -0.261 0.000 0.754 134 L CB -1.121 40.821 42.059 -0.195 0.000 0.893 134 L HN 0.158 nan 8.230 nan 0.000 0.433 135 S N -0.461 115.192 115.700 -0.079 0.000 2.370 135 S HA -0.145 4.324 4.470 -0.002 0.000 0.226 135 S C 2.026 176.563 174.600 -0.104 0.000 1.033 135 S CA 1.325 59.492 58.200 -0.055 0.000 1.011 135 S CB -0.209 62.986 63.200 -0.009 0.000 0.852 135 S HN 0.191 nan 8.310 nan 0.000 0.457 136 V N 1.118 120.955 119.914 -0.129 0.000 2.379 136 V HA -0.094 4.025 4.120 -0.002 0.000 0.245 136 V C 2.301 178.224 176.094 -0.285 0.000 1.044 136 V CA 1.184 63.390 62.300 -0.157 0.000 1.036 136 V CB -0.700 31.094 31.823 -0.049 0.000 0.664 136 V HN 0.316 nan 8.190 nan 0.000 0.453 137 V N -0.146 119.497 119.914 -0.451 0.000 2.287 137 V HA -0.242 3.877 4.120 -0.002 0.000 0.248 137 V C 2.450 178.355 176.094 -0.316 0.000 1.053 137 V CA 2.091 64.083 62.300 -0.514 0.000 1.027 137 V CB -0.384 31.081 31.823 -0.598 0.000 0.646 137 V HN 0.405 nan 8.190 nan 0.000 0.447 138 V N -0.630 119.136 119.914 -0.247 0.000 2.343 138 V HA -0.243 3.876 4.120 -0.002 0.000 0.247 138 V C 2.655 178.651 176.094 -0.162 0.000 1.051 138 V CA 2.289 64.470 62.300 -0.200 0.000 1.036 138 V CB -0.545 31.244 31.823 -0.056 0.000 0.654 138 V HN 0.624 nan 8.190 nan 0.000 0.451 139 S N -0.101 115.531 115.700 -0.114 0.000 2.368 139 S HA -0.182 4.287 4.470 -0.002 0.000 0.225 139 S C 2.110 176.659 174.600 -0.085 0.000 1.030 139 S CA 1.637 59.799 58.200 -0.063 0.000 0.999 139 S CB -0.293 62.875 63.200 -0.053 0.000 0.844 139 S HN 0.616 nan 8.310 nan 0.000 0.459 140 A N 0.813 123.550 122.820 -0.138 0.000 1.969 140 A HA 0.145 4.464 4.320 -0.002 0.000 0.218 140 A C 2.159 179.699 177.584 -0.073 0.000 1.169 140 A CA 1.081 53.054 52.037 -0.108 0.000 0.635 140 A CB -0.568 18.308 19.000 -0.207 0.000 0.810 140 A HN 0.570 nan 8.150 nan 0.000 0.445 141 L N -0.536 120.567 121.223 -0.200 0.000 2.179 141 L HA 0.070 4.409 4.340 -0.002 0.000 0.208 141 L C 1.900 178.552 176.870 -0.364 0.000 1.096 141 L CA 0.142 54.729 54.840 -0.422 0.000 0.779 141 L CB -0.595 40.856 42.059 -1.013 0.000 0.922 141 L HN 0.460 nan 8.230 nan 0.000 0.443 142 G N 0.020 108.697 108.800 -0.206 0.000 2.716 142 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.251 142 G HA3 -0.039 3.920 3.960 -0.002 0.000 0.251 142 G C -0.207 174.683 174.900 -0.016 0.000 1.224 142 G CA -0.392 44.744 45.100 0.060 0.000 0.891 142 G HN 0.062 nan 8.290 nan 0.000 0.561 143 K N 0.381 120.758 120.400 -0.039 0.000 2.451 143 K HA 0.030 4.349 4.320 -0.002 0.000 0.280 143 K C -0.023 176.340 176.600 -0.396 0.000 1.020 143 K CA 0.121 56.250 56.287 -0.265 0.000 1.008 143 K CB 0.279 32.527 32.500 -0.421 0.000 0.917 143 K HN 0.293 nan 8.250 nan 0.000 0.478 144 Q N 3.691 123.277 119.800 -0.357 0.000 2.296 144 Q HA 0.068 4.407 4.340 -0.002 0.000 0.257 144 Q C -0.449 175.295 176.000 -0.426 0.000 0.942 144 Q CA 0.128 55.767 55.803 -0.274 0.000 0.939 144 Q CB 0.829 29.493 28.738 -0.124 0.000 1.198 144 Q HN 0.664 nan 8.270 nan 0.000 0.429 145 Y N 0.297 120.402 120.300 -0.325 0.000 2.458 145 Y HA 0.122 4.671 4.550 -0.002 0.000 0.256 145 Y C 0.494 176.056 175.900 -0.563 0.000 1.159 145 Y CA 0.147 57.946 58.100 -0.501 0.000 1.261 145 Y CB 0.687 38.742 38.460 -0.676 0.000 1.119 145 Y HN 0.515 nan 8.280 nan 0.000 0.524 146 H N 0.000 119.139 119.070 0.115 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.093 56.048 0.075 0.000 1.023 146 H CB 0.000 29.802 29.762 0.067 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496