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 3dd3_1_A DATA FIRST_RESID 0 DATA SEQUENCE MPPYTVVYFP VRGRCAALRM LLADQGQSWK EEVVTVETWQ EGSLKASCLY DATA SEQUENCE GQLPKFQDGD LTLYQSNTIL RHLGRTLGLY GKDQQEAALV DMVNDGVEDL DATA SEQUENCE RCKYISLIYT NYEAGKDDYV KALPGQLKPF ETLLSQNQGG KTFIVGDQIS DATA SEQUENCE FADYNLLDLL LIHEVLAPGC LDAFPLLSAY VGRLSARPKL KAFLASPEYV DATA SEQUENCE NLPINGNGKQ 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.269 176.300 -0.051 0.000 1.140 0 M CA 0.000 55.276 55.300 -0.041 0.000 0.988 0 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 1 P HA 0.404 nan 4.420 nan 0.000 0.272 1 P C -2.106 175.125 177.300 -0.114 0.000 1.223 1 P CA -0.639 62.431 63.100 -0.050 0.000 0.784 1 P CB 0.132 31.844 31.700 0.019 0.000 0.923 2 P HA -0.071 nan 4.420 nan 0.000 0.223 2 P C -0.143 176.902 177.300 -0.425 0.000 1.151 2 P CA 1.204 64.079 63.100 -0.374 0.000 0.787 2 P CB 0.017 31.383 31.700 -0.556 0.000 0.788 3 Y N -0.348 119.918 120.300 -0.057 0.000 2.387 3 Y HA 0.545 5.099 4.550 0.007 0.000 0.330 3 Y C 0.794 176.604 175.900 -0.149 0.000 1.133 3 Y CA -0.646 57.340 58.100 -0.189 0.000 1.152 3 Y CB 1.195 39.651 38.460 -0.007 0.000 1.215 3 Y HN -0.337 nan 8.280 nan 0.000 0.466 4 T N 1.960 116.404 114.554 -0.184 0.000 2.993 4 T HA 0.521 4.875 4.350 0.006 0.000 0.312 4 T C -1.401 173.240 174.700 -0.098 0.000 1.115 4 T CA -0.657 61.406 62.100 -0.062 0.000 1.027 4 T CB 1.486 70.301 68.868 -0.089 0.000 1.116 4 T HN 0.280 nan 8.240 nan 0.000 0.464 5 V N 3.375 123.375 119.914 0.143 0.000 2.407 5 V HA 0.519 4.642 4.120 0.006 0.000 0.291 5 V C -0.485 175.700 176.094 0.151 0.000 1.018 5 V CA -0.687 61.720 62.300 0.178 0.000 0.842 5 V CB 1.787 33.744 31.823 0.224 0.000 0.996 5 V HN 0.751 nan 8.190 nan 0.000 0.426 6 V N 6.317 126.291 119.914 0.100 0.000 2.334 6 V HA 0.598 4.722 4.120 0.006 0.000 0.281 6 V C -0.856 175.300 176.094 0.104 0.000 1.016 6 V CA -0.489 61.855 62.300 0.073 0.000 0.832 6 V CB 1.177 33.021 31.823 0.036 0.000 0.999 6 V HN 0.755 nan 8.190 nan 0.000 0.439 7 Y N 4.293 124.511 120.300 -0.136 0.000 2.689 7 Y HA 0.636 5.189 4.550 0.005 0.000 0.333 7 Y C -0.675 175.056 175.900 -0.283 0.000 1.208 7 Y CA -2.207 55.756 58.100 -0.227 0.000 1.055 7 Y CB 1.558 39.996 38.460 -0.037 0.000 1.304 7 Y HN 0.478 nan 8.280 nan 0.000 0.455 8 F N 3.843 123.423 119.950 -0.618 0.000 2.485 8 F HA 0.318 4.849 4.527 0.007 0.000 0.327 8 F C -1.577 173.997 175.800 -0.377 0.000 1.203 8 F CA -1.600 56.085 58.000 -0.525 0.000 1.295 8 F CB -0.011 38.591 39.000 -0.663 0.000 1.191 8 F HN 0.191 nan 8.300 nan 0.000 0.588 9 P HA 0.162 nan 4.420 nan 0.000 0.225 9 P C -0.765 176.520 177.300 -0.024 0.000 1.813 9 P CA 0.450 63.552 63.100 0.003 0.000 1.013 9 P CB 0.341 32.053 31.700 0.020 0.000 1.961 10 V N 2.293 122.179 119.914 -0.046 0.000 3.078 10 V HA 0.302 4.425 4.120 0.006 0.000 0.311 10 V C 1.675 177.835 176.094 0.110 0.000 1.138 10 V CA -0.716 61.573 62.300 -0.019 0.000 1.007 10 V CB 2.917 34.691 31.823 -0.082 0.000 1.045 10 V HN 0.095 nan 8.190 nan 0.000 0.432 11 R N 1.834 122.383 120.500 0.082 0.000 2.061 11 R HA 0.103 4.447 4.340 0.006 0.000 0.230 11 R C 1.682 178.148 176.300 0.276 0.000 1.140 11 R CA 1.285 57.459 56.100 0.124 0.000 0.940 11 R CB -0.598 29.676 30.300 -0.042 0.000 0.839 11 R HN 1.088 nan 8.270 nan 0.000 0.429 12 G N 1.225 110.173 108.800 0.246 0.000 2.685 12 G HA2 -0.414 3.550 3.960 0.006 0.000 0.357 12 G HA3 -0.414 3.550 3.960 0.006 0.000 0.357 12 G C 0.665 175.708 174.900 0.240 0.000 1.272 12 G CA 1.037 46.327 45.100 0.316 0.000 0.972 12 G HN 0.388 nan 8.290 nan 0.000 0.550 13 R N -0.612 120.024 120.500 0.226 0.000 2.313 13 R HA 0.166 4.510 4.340 0.006 0.000 0.199 13 R C 1.977 178.161 176.300 -0.192 0.000 0.958 13 R CA 0.831 56.922 56.100 -0.015 0.000 1.047 13 R CB -0.302 29.967 30.300 -0.052 0.000 0.955 13 R HN 0.431 nan 8.270 nan 0.000 0.481 14 C N -0.939 118.249 119.300 -0.186 0.000 3.065 14 C HA 0.291 4.755 4.460 0.006 0.000 0.285 14 C C 2.516 177.488 174.990 -0.030 0.000 1.257 14 C CA -0.165 58.734 59.018 -0.199 0.000 1.691 14 C CB 0.022 27.619 27.740 -0.238 0.000 2.089 14 C HN 0.496 nan 8.230 nan 0.000 0.630 15 A N 1.821 124.695 122.820 0.090 0.000 1.869 15 A HA -0.141 4.182 4.320 0.006 0.000 0.218 15 A C 2.384 180.032 177.584 0.106 0.000 1.203 15 A CA 2.592 54.748 52.037 0.200 0.000 0.638 15 A CB -1.155 17.988 19.000 0.237 0.000 0.831 15 A HN 0.577 nan 8.150 nan 0.000 0.450 16 A N 0.055 122.893 122.820 0.031 0.000 1.865 16 A HA -0.057 4.266 4.320 0.006 0.000 0.217 16 A C 2.217 179.701 177.584 -0.166 0.000 1.191 16 A CA 2.088 54.119 52.037 -0.009 0.000 0.623 16 A CB -0.995 18.010 19.000 0.009 0.000 0.826 16 A HN 1.243 nan 8.150 nan 0.000 0.444 17 L N -1.496 119.577 121.223 -0.250 0.000 2.079 17 L HA -0.093 4.251 4.340 0.006 0.000 0.210 17 L C 2.193 178.712 176.870 -0.585 0.000 1.081 17 L CA 2.311 56.893 54.840 -0.430 0.000 0.752 17 L CB -0.749 41.026 42.059 -0.473 0.000 0.896 17 L HN 0.215 nan 8.230 nan 0.000 0.433 18 R N -0.476 119.724 120.500 -0.500 0.000 2.120 18 R HA 0.012 4.356 4.340 0.006 0.000 0.234 18 R C 2.215 178.007 176.300 -0.847 0.000 1.123 18 R CA 1.924 57.594 56.100 -0.716 0.000 0.975 18 R CB -0.453 29.747 30.300 -0.167 0.000 0.866 18 R HN 0.464 nan 8.270 nan 0.000 0.446 19 M N -0.027 119.255 119.600 -0.531 0.000 2.236 19 M HA -0.066 4.418 4.480 0.006 0.000 0.266 19 M C 2.210 178.125 176.300 -0.642 0.000 1.070 19 M CA 1.157 56.163 55.300 -0.490 0.000 1.137 19 M CB -0.103 32.464 32.600 -0.055 0.000 1.378 19 M HN 0.206 nan 8.290 nan 0.000 0.426 20 L N 0.753 121.432 121.223 -0.907 0.000 1.976 20 L HA -0.232 4.111 4.340 0.006 0.000 0.209 20 L C 2.246 178.658 176.870 -0.763 0.000 1.071 20 L CA 1.504 55.534 54.840 -1.349 0.000 0.746 20 L CB -0.280 41.120 42.059 -1.098 0.000 0.890 20 L HN 0.260 nan 8.230 nan 0.000 0.432 21 L N -0.052 120.770 121.223 -0.669 0.000 1.971 21 L HA -0.287 4.056 4.340 0.006 0.000 0.215 21 L C 2.895 179.615 176.870 -0.249 0.000 1.072 21 L CA 1.556 56.109 54.840 -0.478 0.000 0.758 21 L CB -1.004 40.586 42.059 -0.781 0.000 0.889 21 L HN 0.422 nan 8.230 nan 0.000 0.433 22 A N -0.225 122.387 122.820 -0.348 0.000 1.892 22 A HA -0.326 3.998 4.320 0.006 0.000 0.218 22 A C 1.988 179.516 177.584 -0.094 0.000 1.188 22 A CA 2.408 54.349 52.037 -0.158 0.000 0.631 22 A CB -0.780 17.888 19.000 -0.553 0.000 0.822 22 A HN 0.479 nan 8.150 nan 0.000 0.447 23 D N -1.278 119.027 120.400 -0.158 0.000 2.219 23 D HA -0.086 4.557 4.640 0.006 0.000 0.205 23 D C 1.874 178.173 176.300 -0.003 0.000 0.970 23 D CA 0.881 54.871 54.000 -0.017 0.000 0.851 23 D CB -0.027 40.846 40.800 0.122 0.000 0.943 23 D HN 0.345 nan 8.370 nan 0.000 0.488 24 Q N -0.561 119.197 119.800 -0.071 0.000 2.403 24 Q HA 0.175 4.519 4.340 0.006 0.000 0.203 24 Q C 1.204 177.212 176.000 0.012 0.000 0.932 24 Q CA 0.723 56.508 55.803 -0.029 0.000 0.945 24 Q CB 0.547 29.240 28.738 -0.075 0.000 1.045 24 Q HN 0.367 nan 8.270 nan 0.000 0.511 25 G N 1.708 110.526 108.800 0.030 0.000 2.198 25 G HA2 -0.216 3.748 3.960 0.006 0.000 0.257 25 G HA3 -0.216 3.748 3.960 0.006 0.000 0.257 25 G C -0.072 174.886 174.900 0.096 0.000 1.042 25 G CA 0.053 45.191 45.100 0.064 0.000 0.791 25 G HN 0.168 nan 8.290 nan 0.000 0.502 26 Q N 0.232 120.114 119.800 0.136 0.000 2.222 26 Q HA 0.629 4.973 4.340 0.006 0.000 0.252 26 Q C 0.643 176.840 176.000 0.328 0.000 0.926 26 Q CA 0.152 56.089 55.803 0.224 0.000 0.899 26 Q CB 1.744 30.645 28.738 0.271 0.000 1.250 26 Q HN 0.768 nan 8.270 nan 0.000 0.441 27 S N 0.542 116.417 115.700 0.290 0.000 2.617 27 S HA 0.785 5.259 4.470 0.006 0.000 0.283 27 S C -0.729 174.141 174.600 0.449 0.000 1.189 27 S CA -0.695 57.647 58.200 0.237 0.000 1.036 27 S CB 0.894 64.135 63.200 0.069 0.000 1.014 27 S HN 0.659 nan 8.310 nan 0.000 0.522 28 W N 0.686 122.051 121.300 0.108 0.000 3.066 28 W HA 0.711 5.374 4.660 0.006 0.000 0.330 28 W C -1.528 175.033 176.519 0.070 0.000 1.253 28 W CA -1.040 56.381 57.345 0.127 0.000 1.187 28 W CB 0.880 30.439 29.460 0.165 0.000 1.434 28 W HN 0.815 nan 8.180 nan 0.000 0.572 29 K N 1.631 122.136 120.400 0.175 0.000 2.159 29 K HA 0.338 4.662 4.320 0.006 0.000 0.266 29 K C -0.589 176.128 176.600 0.195 0.000 0.975 29 K CA -0.322 55.991 56.287 0.043 0.000 0.865 29 K CB 1.312 33.829 32.500 0.029 0.000 1.087 29 K HN 0.452 nan 8.250 nan 0.000 0.446 30 E N 3.245 123.507 120.200 0.102 0.000 2.109 30 E HA 0.100 4.454 4.350 0.006 0.000 0.278 30 E C -1.098 175.570 176.600 0.114 0.000 0.954 30 E CA -0.363 56.157 56.400 0.201 0.000 0.779 30 E CB 1.705 31.526 29.700 0.202 0.000 1.093 30 E HN 0.571 nan 8.360 nan 0.000 0.401 31 E N 1.938 122.205 120.200 0.111 0.000 2.156 31 E HA 0.299 4.652 4.350 0.006 0.000 0.279 31 E C -0.978 175.664 176.600 0.069 0.000 0.965 31 E CA -0.585 55.856 56.400 0.069 0.000 0.789 31 E CB 1.304 31.034 29.700 0.049 0.000 1.098 31 E HN 0.124 nan 8.360 nan 0.000 0.397 32 V N 4.391 124.335 119.914 0.051 0.000 2.547 32 V HA 0.357 4.481 4.120 0.006 0.000 0.299 32 V C -0.350 175.749 176.094 0.009 0.000 1.040 32 V CA -0.821 61.500 62.300 0.035 0.000 0.913 32 V CB 1.751 33.602 31.823 0.047 0.000 0.992 32 V HN 0.439 nan 8.190 nan 0.000 0.449 33 V N 3.628 123.512 119.914 -0.050 0.000 2.417 33 V HA 0.467 4.590 4.120 0.006 0.000 0.291 33 V C 0.409 176.553 176.094 0.084 0.000 1.024 33 V CA -0.472 61.804 62.300 -0.041 0.000 0.861 33 V CB 2.021 33.687 31.823 -0.262 0.000 0.985 33 V HN 1.060 nan 8.190 nan 0.000 0.436 34 T N 1.601 116.241 114.554 0.144 0.000 2.922 34 T HA 0.405 4.759 4.350 0.006 0.000 0.285 34 T C 1.218 176.079 174.700 0.268 0.000 1.005 34 T CA -0.512 61.693 62.100 0.176 0.000 1.061 34 T CB 1.717 70.654 68.868 0.115 0.000 1.007 34 T HN 0.153 nan 8.240 nan 0.000 0.502 35 V N 1.708 121.749 119.914 0.211 0.000 2.324 35 V HA -0.183 3.940 4.120 0.006 0.000 0.250 35 V C 2.731 178.967 176.094 0.238 0.000 1.060 35 V CA 2.237 64.664 62.300 0.212 0.000 1.042 35 V CB -0.980 30.885 31.823 0.069 0.000 0.650 35 V HN 0.938 nan 8.190 nan 0.000 0.450 36 E N -0.160 120.135 120.200 0.159 0.000 2.085 36 E HA -0.179 4.174 4.350 0.006 0.000 0.194 36 E C 2.280 178.968 176.600 0.146 0.000 0.994 36 E CA 1.915 58.391 56.400 0.126 0.000 0.801 36 E CB -0.550 29.200 29.700 0.083 0.000 0.743 36 E HN 0.630 nan 8.360 nan 0.000 0.453 37 T N -0.026 114.635 114.554 0.178 0.000 2.788 37 T HA -0.175 4.178 4.350 0.006 0.000 0.268 37 T C 1.328 176.172 174.700 0.239 0.000 1.044 37 T CA 1.021 63.227 62.100 0.176 0.000 1.139 37 T CB -0.326 68.645 68.868 0.173 0.000 0.867 37 T HN 0.394 nan 8.240 nan 0.000 0.454 38 W N 1.703 123.074 121.300 0.119 0.000 2.407 38 W HA -0.081 4.582 4.660 0.006 0.000 0.305 38 W C 2.166 178.745 176.519 0.100 0.000 1.196 38 W CA 0.839 58.275 57.345 0.152 0.000 1.311 38 W CB -0.194 29.457 29.460 0.317 0.000 1.135 38 W HN 0.318 nan 8.180 nan 0.000 0.514 39 Q N 0.127 120.039 119.800 0.185 0.000 2.135 39 Q HA -0.272 4.071 4.340 0.006 0.000 0.204 39 Q C 2.199 178.184 176.000 -0.026 0.000 0.981 39 Q CA 1.732 57.567 55.803 0.053 0.000 0.856 39 Q CB -0.518 28.273 28.738 0.087 0.000 0.902 39 Q HN 0.249 nan 8.270 nan 0.000 0.425 40 E N -0.256 119.943 120.200 -0.003 0.000 2.086 40 E HA -0.225 4.129 4.350 0.006 0.000 0.200 40 E C 1.195 177.742 176.600 -0.087 0.000 1.012 40 E CA 1.743 58.127 56.400 -0.027 0.000 0.812 40 E CB -0.092 29.609 29.700 0.003 0.000 0.743 40 E HN 0.509 nan 8.360 nan 0.000 0.453 41 G N -0.296 108.405 108.800 -0.165 0.000 2.184 41 G HA2 -0.248 3.716 3.960 0.006 0.000 0.206 41 G HA3 -0.248 3.716 3.960 0.006 0.000 0.206 41 G C 1.057 175.816 174.900 -0.236 0.000 0.995 41 G CA 0.988 45.928 45.100 -0.266 0.000 0.651 41 G HN 0.391 nan 8.290 nan 0.000 0.511 42 S N -0.732 114.876 115.700 -0.152 0.000 2.377 42 S HA 0.143 4.616 4.470 0.006 0.000 0.223 42 S C 2.252 176.794 174.600 -0.095 0.000 1.030 42 S CA 1.712 59.853 58.200 -0.099 0.000 0.970 42 S CB -0.069 63.102 63.200 -0.047 0.000 0.830 42 S HN 0.853 nan 8.310 nan 0.000 0.473 43 L N 2.043 123.212 121.223 -0.090 0.000 2.131 43 L HA 0.213 4.557 4.340 0.006 0.000 0.206 43 L C 2.156 178.984 176.870 -0.071 0.000 1.087 43 L CA 1.778 56.616 54.840 -0.004 0.000 0.767 43 L CB -0.619 41.520 42.059 0.134 0.000 0.917 43 L HN 0.189 nan 8.230 nan 0.000 0.441 44 K N -0.216 119.924 120.400 -0.433 0.000 2.113 44 K HA -0.183 4.141 4.320 0.006 0.000 0.208 44 K C 1.806 178.279 176.600 -0.212 0.000 1.047 44 K CA 1.442 57.392 56.287 -0.563 0.000 0.928 44 K CB -0.216 31.617 32.500 -1.112 0.000 0.716 44 K HN 0.461 nan 8.250 nan 0.000 0.446 45 A N 0.372 123.083 122.820 -0.180 0.000 2.167 45 A HA -0.045 4.278 4.320 0.006 0.000 0.214 45 A C 1.862 179.404 177.584 -0.069 0.000 1.151 45 A CA 1.306 53.277 52.037 -0.110 0.000 0.735 45 A CB -0.280 18.660 19.000 -0.099 0.000 0.802 45 A HN 0.505 nan 8.150 nan 0.000 0.467 46 S N -1.988 113.689 115.700 -0.038 0.000 2.503 46 S HA 0.054 4.528 4.470 0.006 0.000 0.217 46 S C 0.547 175.156 174.600 0.016 0.000 0.999 46 S CA -0.003 58.200 58.200 0.005 0.000 0.914 46 S CB -0.804 62.423 63.200 0.046 0.000 0.782 46 S HN 0.376 nan 8.310 nan 0.000 0.520 47 C N 3.188 122.481 119.300 -0.012 0.000 2.482 47 C HA 0.421 4.885 4.460 0.006 0.000 0.378 47 C C 1.819 176.540 174.990 -0.448 0.000 1.284 47 C CA -0.869 58.064 59.018 -0.141 0.000 1.826 47 C CB -0.253 27.558 27.740 0.118 0.000 2.473 47 C HN 0.650 nan 8.230 nan 0.000 0.562 48 L N 4.418 125.075 121.223 -0.943 0.000 2.011 48 L HA -0.212 4.131 4.340 0.006 0.000 0.225 48 L C 1.423 177.889 176.870 -0.674 0.000 1.084 48 L CA 2.434 56.790 54.840 -0.807 0.000 0.791 48 L CB -0.682 40.782 42.059 -0.991 0.000 0.898 48 L HN 0.773 nan 8.230 nan 0.000 0.440 49 Y N -0.106 119.995 120.300 -0.332 0.000 2.493 49 Y HA 0.448 5.002 4.550 0.007 0.000 0.275 49 Y C 1.644 177.513 175.900 -0.052 0.000 1.183 49 Y CA -0.010 58.013 58.100 -0.128 0.000 1.258 49 Y CB -0.350 38.069 38.460 -0.069 0.000 1.108 49 Y HN 0.344 nan 8.280 nan 0.000 0.521 50 G N 0.670 109.480 108.800 0.016 0.000 2.198 50 G HA2 -0.267 3.696 3.960 0.006 0.000 0.260 50 G HA3 -0.267 3.696 3.960 0.006 0.000 0.260 50 G C -0.073 175.042 174.900 0.357 0.000 1.025 50 G CA 0.200 45.370 45.100 0.117 0.000 0.769 50 G HN 0.432 nan 8.290 nan 0.000 0.507 51 Q N -1.592 118.424 119.800 0.361 0.000 2.501 51 Q HA 0.749 5.092 4.340 0.006 0.000 0.288 51 Q C -0.334 175.871 176.000 0.341 0.000 1.051 51 Q CA -0.967 55.083 55.803 0.412 0.000 0.788 51 Q CB 2.014 30.921 28.738 0.283 0.000 1.469 51 Q HN 0.228 nan 8.270 nan 0.000 0.416 52 L N 2.054 123.383 121.223 0.178 0.000 2.330 52 L HA 0.643 4.987 4.340 0.006 0.000 0.271 52 L C -2.167 174.843 176.870 0.233 0.000 1.013 52 L CA -1.973 52.942 54.840 0.125 0.000 0.816 52 L CB 1.657 43.534 42.059 -0.302 0.000 1.287 52 L HN 0.444 nan 8.230 nan 0.000 0.435 53 P HA 0.208 nan 4.420 nan 0.000 0.282 53 P C -1.496 175.859 177.300 0.092 0.000 1.249 53 P CA -0.533 62.560 63.100 -0.011 0.000 0.806 53 P CB 1.739 33.222 31.700 -0.361 0.000 0.984 54 K N 2.304 122.740 120.400 0.061 0.000 2.208 54 K HA 0.567 4.891 4.320 0.006 0.000 0.247 54 K C -1.852 174.733 176.600 -0.025 0.000 0.953 54 K CA -0.741 55.493 56.287 -0.088 0.000 0.837 54 K CB 1.306 33.783 32.500 -0.039 0.000 1.131 54 K HN 0.452 nan 8.250 nan 0.000 0.431 55 F N 1.659 121.437 119.950 -0.287 0.000 2.619 55 F HA 0.320 4.851 4.527 0.006 0.000 0.308 55 F C -1.519 174.194 175.800 -0.145 0.000 1.097 55 F CA -0.567 57.331 58.000 -0.171 0.000 0.953 55 F CB 2.134 41.029 39.000 -0.176 0.000 1.287 55 F HN 0.388 nan 8.300 nan 0.000 0.446 56 Q N 4.336 123.703 119.800 -0.722 0.000 2.320 56 Q HA 0.201 4.544 4.340 0.006 0.000 0.268 56 Q C -1.829 173.870 176.000 -0.502 0.000 1.023 56 Q CA -0.592 54.957 55.803 -0.424 0.000 0.744 56 Q CB 2.085 30.667 28.738 -0.261 0.000 1.246 56 Q HN 0.634 nan 8.270 nan 0.000 0.462 57 D N 1.778 122.085 120.400 -0.155 0.000 2.427 57 D HA 0.422 5.066 4.640 0.006 0.000 0.226 57 D C 0.909 177.194 176.300 -0.025 0.000 1.076 57 D CA 0.603 54.636 54.000 0.055 0.000 0.849 57 D CB 0.765 41.850 40.800 0.475 0.000 1.052 57 D HN 0.741 nan 8.370 nan 0.000 0.515 58 G N 5.109 113.849 108.800 -0.099 0.000 2.622 58 G HA2 -0.354 3.609 3.960 0.006 0.000 0.307 58 G HA3 -0.354 3.609 3.960 0.006 0.000 0.307 58 G C 0.704 175.564 174.900 -0.068 0.000 1.226 58 G CA 0.701 45.753 45.100 -0.079 0.000 0.997 58 G HN 0.633 nan 8.290 nan 0.000 0.551 59 D N 0.396 120.769 120.400 -0.044 0.000 2.339 59 D HA 0.251 4.894 4.640 0.006 0.000 0.217 59 D C 1.197 177.475 176.300 -0.037 0.000 1.050 59 D CA -0.078 53.898 54.000 -0.039 0.000 0.856 59 D CB -0.007 40.776 40.800 -0.027 0.000 0.922 59 D HN 0.463 nan 8.370 nan 0.000 0.518 60 L N 2.017 123.219 121.223 -0.035 0.000 2.456 60 L HA 0.208 4.552 4.340 0.006 0.000 0.277 60 L C -0.492 176.338 176.870 -0.067 0.000 1.124 60 L CA 0.434 55.249 54.840 -0.042 0.000 0.880 60 L CB 0.533 42.568 42.059 -0.040 0.000 1.192 60 L HN -0.186 nan 8.230 nan 0.000 0.463 61 T N 6.974 121.482 114.554 -0.076 0.000 2.733 61 T HA 0.481 4.835 4.350 0.006 0.000 0.294 61 T C 0.005 174.593 174.700 -0.187 0.000 0.956 61 T CA -0.264 61.747 62.100 -0.149 0.000 0.987 61 T CB 0.184 68.982 68.868 -0.117 0.000 0.920 61 T HN 0.381 nan 8.240 nan 0.000 0.470 62 L N 3.554 124.654 121.223 -0.205 0.000 2.334 62 L HA 0.639 4.983 4.340 0.006 0.000 0.273 62 L C -0.807 175.839 176.870 -0.373 0.000 1.013 62 L CA -1.141 53.601 54.840 -0.163 0.000 0.816 62 L CB 1.262 43.277 42.059 -0.074 0.000 1.278 62 L HN 0.586 nan 8.230 nan 0.000 0.431 63 Y N 0.069 120.422 120.300 0.088 0.000 2.621 63 Y HA 0.520 5.073 4.550 0.005 0.000 0.334 63 Y C -0.568 175.378 175.900 0.077 0.000 1.074 63 Y CA -0.829 57.339 58.100 0.114 0.000 1.149 63 Y CB 1.358 39.943 38.460 0.208 0.000 1.302 63 Y HN 0.434 nan 8.280 nan 0.000 0.501 64 Q N -0.038 119.891 119.800 0.215 0.000 2.375 64 Q HA -0.124 4.219 4.340 0.006 0.000 0.245 64 Q C 0.721 176.701 176.000 -0.034 0.000 1.129 64 Q CA 0.546 56.395 55.803 0.076 0.000 0.513 64 Q CB -0.933 27.844 28.738 0.064 0.000 0.631 64 Q HN 1.003 nan 8.270 nan 0.000 0.320 65 S N 1.028 116.687 115.700 -0.070 0.000 2.383 65 S HA -0.160 4.313 4.470 0.006 0.000 0.229 65 S C 1.105 175.609 174.600 -0.160 0.000 1.030 65 S CA 1.468 59.580 58.200 -0.147 0.000 1.002 65 S CB 0.065 63.180 63.200 -0.142 0.000 0.829 65 S HN 0.624 nan 8.310 nan 0.000 0.467 66 N N 1.047 119.685 118.700 -0.104 0.000 2.354 66 N HA 0.013 4.757 4.740 0.006 0.000 0.179 66 N C 1.628 177.036 175.510 -0.169 0.000 1.021 66 N CA 1.360 54.346 53.050 -0.105 0.000 0.887 66 N CB -0.672 37.799 38.487 -0.026 0.000 0.974 66 N HN 0.459 nan 8.380 nan 0.000 0.437 67 T N 2.229 116.706 114.554 -0.127 0.000 2.674 67 T HA -0.015 4.338 4.350 0.006 0.000 0.265 67 T C 2.159 176.743 174.700 -0.193 0.000 1.039 67 T CA 0.789 62.818 62.100 -0.118 0.000 1.150 67 T CB -0.161 68.681 68.868 -0.044 0.000 0.864 67 T HN 0.129 nan 8.240 nan 0.000 0.427 68 I N 0.823 121.232 120.570 -0.269 0.000 2.118 68 I HA -0.210 3.964 4.170 0.006 0.000 0.241 68 I C 2.331 178.157 176.117 -0.485 0.000 1.070 68 I CA 1.406 62.421 61.300 -0.474 0.000 1.327 68 I CB -0.535 37.050 38.000 -0.691 0.000 1.034 68 I HN 0.183 nan 8.210 nan 0.000 0.405 69 L N 0.017 120.972 121.223 -0.446 0.000 2.042 69 L HA -0.220 4.123 4.340 0.006 0.000 0.210 69 L C 2.826 179.201 176.870 -0.824 0.000 1.076 69 L CA 1.508 56.043 54.840 -0.509 0.000 0.749 69 L CB -0.535 41.327 42.059 -0.328 0.000 0.893 69 L HN 0.164 nan 8.230 nan 0.000 0.432 70 R N -1.352 118.628 120.500 -0.868 0.000 2.092 70 R HA -0.199 4.144 4.340 0.006 0.000 0.231 70 R C 2.306 178.403 176.300 -0.338 0.000 1.119 70 R CA 1.453 57.021 56.100 -0.887 0.000 0.970 70 R CB -0.514 29.547 30.300 -0.400 0.000 0.864 70 R HN 0.395 nan 8.270 nan 0.000 0.440 71 H N 1.150 120.032 119.070 -0.314 0.000 2.290 71 H HA -0.073 4.487 4.556 0.006 0.000 0.298 71 H C 1.911 177.131 175.328 -0.180 0.000 1.087 71 H CA 1.795 57.732 56.048 -0.185 0.000 1.291 71 H CB -0.284 29.373 29.762 -0.174 0.000 1.369 71 H HN 0.040 nan 8.280 nan 0.000 0.492 72 L N -0.532 120.432 121.223 -0.432 0.000 2.083 72 L HA -0.070 4.273 4.340 0.006 0.000 0.209 72 L C 2.895 179.602 176.870 -0.271 0.000 1.083 72 L CA 1.066 55.656 54.840 -0.416 0.000 0.752 72 L CB -0.898 40.891 42.059 -0.450 0.000 0.899 72 L HN 0.501 nan 8.230 nan 0.000 0.433 73 G N -0.219 108.412 108.800 -0.282 0.000 2.476 73 G HA2 -0.274 3.689 3.960 0.006 0.000 0.218 73 G HA3 -0.274 3.689 3.960 0.006 0.000 0.218 73 G C 1.786 176.766 174.900 0.133 0.000 1.164 73 G CA 0.668 45.728 45.100 -0.066 0.000 0.768 73 G HN 0.240 nan 8.290 nan 0.000 0.560 74 R N -0.219 120.369 120.500 0.147 0.000 2.070 74 R HA -0.080 4.263 4.340 0.006 0.000 0.232 74 R C 3.073 179.372 176.300 -0.002 0.000 1.138 74 R CA 1.899 58.069 56.100 0.117 0.000 0.936 74 R CB -0.635 29.696 30.300 0.053 0.000 0.839 74 R HN 0.529 nan 8.270 nan 0.000 0.429 75 T N -1.647 112.838 114.554 -0.114 0.000 3.085 75 T HA 0.038 4.391 4.350 0.006 0.000 0.263 75 T C 1.531 176.201 174.700 -0.050 0.000 1.127 75 T CA 0.665 62.704 62.100 -0.102 0.000 1.103 75 T CB 0.054 68.806 68.868 -0.193 0.000 0.921 75 T HN 0.137 nan 8.240 nan 0.000 0.510 76 L N 0.193 121.388 121.223 -0.046 0.000 2.693 76 L HA 0.463 4.806 4.340 0.006 0.000 0.235 76 L C 1.618 178.494 176.870 0.010 0.000 1.127 76 L CA 0.040 54.870 54.840 -0.017 0.000 0.914 76 L CB -0.030 42.004 42.059 -0.042 0.000 1.193 76 L HN 0.471 nan 8.230 nan 0.000 0.502 77 G N 1.500 110.319 108.800 0.032 0.000 2.225 77 G HA2 -0.264 3.700 3.960 0.006 0.000 0.264 77 G HA3 -0.264 3.700 3.960 0.006 0.000 0.264 77 G C 0.171 175.110 174.900 0.065 0.000 1.060 77 G CA 0.062 45.193 45.100 0.051 0.000 0.833 77 G HN 0.331 nan 8.290 nan 0.000 0.498 78 L N -1.051 120.236 121.223 0.107 0.000 3.141 78 L HA 0.428 4.771 4.340 0.006 0.000 0.263 78 L C 0.412 177.395 176.870 0.188 0.000 1.312 78 L CA -0.573 54.330 54.840 0.106 0.000 1.012 78 L CB 0.304 42.432 42.059 0.116 0.000 1.408 78 L HN 0.177 nan 8.230 nan 0.000 0.559 79 Y N 1.072 121.438 120.300 0.110 0.000 2.696 79 Y HA 0.509 5.063 4.550 0.006 0.000 0.255 79 Y C 0.973 176.905 175.900 0.053 0.000 1.103 79 Y CA -0.506 57.684 58.100 0.150 0.000 1.126 79 Y CB 0.697 39.254 38.460 0.161 0.000 1.197 79 Y HN 0.310 nan 8.280 nan 0.000 0.574 80 G N 1.488 110.395 108.800 0.179 0.000 2.846 80 G HA2 -0.316 3.647 3.960 0.006 0.000 0.660 80 G HA3 -0.316 3.647 3.960 0.006 0.000 0.660 80 G C 0.757 175.707 174.900 0.083 0.000 1.464 80 G CA 0.021 45.185 45.100 0.107 0.000 0.891 80 G HN 0.488 nan 8.290 nan 0.000 0.552 81 K N -0.515 119.914 120.400 0.049 0.000 2.242 81 K HA 0.249 4.572 4.320 0.006 0.000 0.200 81 K C 0.655 177.269 176.600 0.023 0.000 1.050 81 K CA 1.458 57.764 56.287 0.032 0.000 0.981 81 K CB 0.243 32.757 32.500 0.024 0.000 0.795 81 K HN 0.795 nan 8.250 nan 0.000 0.477 82 D N -0.568 119.846 120.400 0.024 0.000 2.714 82 D HA 0.050 4.694 4.640 0.006 0.000 0.278 82 D C 0.549 176.854 176.300 0.009 0.000 1.102 82 D CA -0.787 53.220 54.000 0.011 0.000 1.108 82 D CB 0.742 41.548 40.800 0.010 0.000 1.444 82 D HN -0.080 nan 8.370 nan 0.000 0.568 83 Q N -1.162 118.636 119.800 -0.002 0.000 2.224 83 Q HA -0.154 4.189 4.340 0.006 0.000 0.203 83 Q C 1.764 177.770 176.000 0.010 0.000 0.970 83 Q CA 1.211 57.008 55.803 -0.009 0.000 0.865 83 Q CB 0.060 28.790 28.738 -0.014 0.000 0.922 83 Q HN 0.590 nan 8.270 nan 0.000 0.445 84 Q N 0.547 120.356 119.800 0.016 0.000 2.137 84 Q HA -0.148 4.195 4.340 0.006 0.000 0.198 84 Q C 1.499 177.519 176.000 0.033 0.000 0.960 84 Q CA 1.009 56.824 55.803 0.021 0.000 0.847 84 Q CB 0.279 29.025 28.738 0.014 0.000 0.915 84 Q HN 0.334 nan 8.270 nan 0.000 0.448 85 E N -0.054 120.170 120.200 0.040 0.000 2.107 85 E HA -0.129 4.225 4.350 0.006 0.000 0.191 85 E C 1.948 178.604 176.600 0.094 0.000 0.982 85 E CA 0.699 57.130 56.400 0.051 0.000 0.809 85 E CB -0.056 29.673 29.700 0.048 0.000 0.756 85 E HN 0.473 nan 8.360 nan 0.000 0.459 86 A N 1.810 124.712 122.820 0.137 0.000 1.908 86 A HA -0.182 4.142 4.320 0.006 0.000 0.218 86 A C 2.429 180.163 177.584 0.251 0.000 1.181 86 A CA 1.870 54.075 52.037 0.280 0.000 0.627 86 A CB -0.666 18.381 19.000 0.079 0.000 0.818 86 A HN 0.293 nan 8.150 nan 0.000 0.445 87 A N -0.155 122.741 122.820 0.127 0.000 1.883 87 A HA -0.101 4.222 4.320 0.006 0.000 0.217 87 A C 2.169 179.798 177.584 0.074 0.000 1.186 87 A CA 1.681 53.777 52.037 0.097 0.000 0.624 87 A CB -0.704 18.328 19.000 0.053 0.000 0.822 87 A HN 0.508 nan 8.150 nan 0.000 0.444 88 L N -0.578 120.674 121.223 0.048 0.000 2.093 88 L HA -0.137 4.206 4.340 0.006 0.000 0.208 88 L C 2.448 179.309 176.870 -0.014 0.000 1.085 88 L CA 0.862 55.711 54.840 0.014 0.000 0.755 88 L CB -0.718 41.343 42.059 0.003 0.000 0.904 88 L HN 0.216 nan 8.230 nan 0.000 0.435 89 V N -0.113 119.787 119.914 -0.024 0.000 2.332 89 V HA -0.320 3.803 4.120 0.006 0.000 0.248 89 V C 2.196 178.185 176.094 -0.174 0.000 1.055 89 V CA 1.997 64.191 62.300 -0.178 0.000 1.038 89 V CB -0.508 31.164 31.823 -0.252 0.000 0.651 89 V HN 0.444 nan 8.190 nan 0.000 0.450 90 D N -0.861 119.556 120.400 0.028 0.000 2.117 90 D HA -0.150 4.493 4.640 0.006 0.000 0.198 90 D C 2.098 178.432 176.300 0.057 0.000 0.982 90 D CA 1.303 55.367 54.000 0.108 0.000 0.828 90 D CB -0.171 40.749 40.800 0.199 0.000 0.967 90 D HN 0.348 nan 8.370 nan 0.000 0.464 91 M N 0.244 119.865 119.600 0.036 0.000 2.159 91 M HA -0.147 4.336 4.480 0.006 0.000 0.263 91 M C 1.937 178.253 176.300 0.025 0.000 1.063 91 M CA 0.906 56.220 55.300 0.023 0.000 1.110 91 M CB 0.183 32.785 32.600 0.005 0.000 1.374 91 M HN -0.135 nan 8.290 nan 0.000 0.411 92 V N 0.646 120.567 119.914 0.012 0.000 2.244 92 V HA -0.300 3.824 4.120 0.006 0.000 0.244 92 V C 1.921 178.064 176.094 0.082 0.000 1.042 92 V CA 2.322 64.664 62.300 0.070 0.000 1.006 92 V CB -1.068 30.755 31.823 0.000 0.000 0.641 92 V HN 0.558 nan 8.190 nan 0.000 0.446 93 N N 0.248 118.932 118.700 -0.027 0.000 2.104 93 N HA -0.206 4.537 4.740 0.006 0.000 0.190 93 N C 1.456 177.014 175.510 0.079 0.000 1.024 93 N CA 1.725 54.780 53.050 0.009 0.000 0.853 93 N CB -0.207 38.305 38.487 0.042 0.000 1.008 93 N HN 0.452 nan 8.380 nan 0.000 0.424 94 D N -0.748 119.702 120.400 0.084 0.000 2.123 94 D HA -0.086 4.558 4.640 0.006 0.000 0.196 94 D C 1.887 178.246 176.300 0.098 0.000 0.992 94 D CA 1.326 55.375 54.000 0.082 0.000 0.833 94 D CB -0.935 39.904 40.800 0.065 0.000 0.954 94 D HN 0.445 nan 8.370 nan 0.000 0.455 95 G N 0.777 109.651 108.800 0.125 0.000 2.514 95 G HA2 -0.269 3.694 3.960 0.006 0.000 0.217 95 G HA3 -0.269 3.694 3.960 0.006 0.000 0.217 95 G C 1.879 177.000 174.900 0.368 0.000 1.198 95 G CA 1.269 46.488 45.100 0.198 0.000 0.780 95 G HN 0.252 nan 8.290 nan 0.000 0.565 96 V N 1.111 121.223 119.914 0.330 0.000 2.278 96 V HA -0.239 3.885 4.120 0.006 0.000 0.251 96 V C 2.727 178.874 176.094 0.088 0.000 1.062 96 V CA 2.540 64.885 62.300 0.075 0.000 1.038 96 V CB -0.530 31.236 31.823 -0.096 0.000 0.646 96 V HN 0.497 nan 8.190 nan 0.000 0.447 97 E N 0.488 120.742 120.200 0.090 0.000 2.118 97 E HA -0.241 4.113 4.350 0.006 0.000 0.195 97 E C 1.716 178.379 176.600 0.105 0.000 0.992 97 E CA 1.823 58.273 56.400 0.084 0.000 0.804 97 E CB -0.463 29.279 29.700 0.070 0.000 0.741 97 E HN 0.649 nan 8.360 nan 0.000 0.458 98 D N -0.790 119.679 120.400 0.114 0.000 2.097 98 D HA -0.138 4.506 4.640 0.006 0.000 0.195 98 D C 1.743 178.133 176.300 0.150 0.000 0.989 98 D CA 1.035 55.104 54.000 0.114 0.000 0.827 98 D CB -0.254 40.601 40.800 0.091 0.000 0.966 98 D HN 0.211 nan 8.370 nan 0.000 0.456 99 L N 0.616 121.945 121.223 0.176 0.000 2.093 99 L HA -0.015 4.329 4.340 0.006 0.000 0.208 99 L C 2.134 179.177 176.870 0.290 0.000 1.085 99 L CA 1.486 56.457 54.840 0.218 0.000 0.755 99 L CB -0.397 41.772 42.059 0.183 0.000 0.904 99 L HN -0.116 nan 8.230 nan 0.000 0.435 100 R N -1.201 119.425 120.500 0.210 0.000 2.091 100 R HA -0.246 4.098 4.340 0.006 0.000 0.238 100 R C 2.623 179.092 176.300 0.281 0.000 1.136 100 R CA 1.955 58.187 56.100 0.220 0.000 0.959 100 R CB -0.923 29.449 30.300 0.120 0.000 0.856 100 R HN 0.652 nan 8.270 nan 0.000 0.437 101 C N 0.977 120.406 119.300 0.215 0.000 2.425 101 C HA -0.030 4.434 4.460 0.006 0.000 0.277 101 C C 2.181 177.306 174.990 0.225 0.000 1.280 101 C CA 0.992 60.125 59.018 0.192 0.000 1.744 101 C CB -0.604 27.216 27.740 0.134 0.000 1.989 101 C HN 0.475 nan 8.230 nan 0.000 0.491 102 K N -0.831 119.736 120.400 0.277 0.000 2.057 102 K HA -0.144 4.179 4.320 0.006 0.000 0.206 102 K C 1.977 178.796 176.600 0.365 0.000 1.050 102 K CA 1.826 58.313 56.287 0.333 0.000 0.935 102 K CB -0.572 32.161 32.500 0.389 0.000 0.715 102 K HN 0.741 nan 8.250 nan 0.000 0.439 103 Y N 1.763 122.233 120.300 0.283 0.000 2.224 103 Y HA -0.186 4.367 4.550 0.005 0.000 0.289 103 Y C 1.861 177.767 175.900 0.010 0.000 1.146 103 Y CA 1.301 59.439 58.100 0.063 0.000 1.182 103 Y CB -0.045 38.517 38.460 0.170 0.000 0.983 103 Y HN -0.063 nan 8.280 nan 0.000 0.524 104 I N -0.765 119.978 120.570 0.290 0.000 2.252 104 I HA -0.288 3.886 4.170 0.006 0.000 0.245 104 I C 2.734 178.967 176.117 0.194 0.000 1.102 104 I CA 1.585 63.065 61.300 0.300 0.000 1.385 104 I CB -0.586 37.609 38.000 0.325 0.000 1.064 104 I HN 0.272 nan 8.210 nan 0.000 0.414 105 S N 0.933 116.711 115.700 0.129 0.000 2.419 105 S HA -0.186 4.287 4.470 0.006 0.000 0.233 105 S C 1.931 176.534 174.600 0.005 0.000 1.016 105 S CA 1.206 59.458 58.200 0.086 0.000 0.974 105 S CB -0.259 62.997 63.200 0.094 0.000 0.786 105 S HN 0.348 nan 8.310 nan 0.000 0.492 106 L N 1.348 122.497 121.223 -0.124 0.000 1.993 106 L HA 0.142 4.485 4.340 0.006 0.000 0.206 106 L C 2.171 178.915 176.870 -0.210 0.000 1.074 106 L CA 1.647 56.332 54.840 -0.257 0.000 0.746 106 L CB -0.644 41.023 42.059 -0.653 0.000 0.896 106 L HN 0.248 nan 8.230 nan 0.000 0.435 107 I N -0.776 119.571 120.570 -0.372 0.000 2.264 107 I HA -0.311 3.863 4.170 0.006 0.000 0.248 107 I C 2.317 178.215 176.117 -0.366 0.000 1.111 107 I CA 1.809 62.868 61.300 -0.402 0.000 1.382 107 I CB -1.063 36.478 38.000 -0.765 0.000 1.060 107 I HN 0.373 nan 8.210 nan 0.000 0.418 108 Y N 0.504 120.736 120.300 -0.113 0.000 2.503 108 Y HA -0.023 4.530 4.550 0.006 0.000 0.277 108 Y C 2.099 177.971 175.900 -0.046 0.000 1.102 108 Y CA 1.042 59.096 58.100 -0.077 0.000 1.261 108 Y CB 0.005 38.430 38.460 -0.059 0.000 1.096 108 Y HN 0.199 nan 8.280 nan 0.000 0.546 109 T N -3.609 111.007 114.554 0.103 0.000 3.339 109 T HA 0.304 4.658 4.350 0.006 0.000 0.292 109 T C 0.281 175.003 174.700 0.037 0.000 1.012 109 T CA -0.105 62.035 62.100 0.067 0.000 0.937 109 T CB -0.238 68.669 68.868 0.065 0.000 1.164 109 T HN 0.135 nan 8.240 nan 0.000 0.509 110 N N -0.828 117.888 118.700 0.027 0.000 2.032 110 N HA -0.047 4.696 4.740 0.006 0.000 0.240 110 N C 0.325 175.841 175.510 0.010 0.000 1.470 110 N CA 0.055 53.113 53.050 0.014 0.000 1.093 110 N CB -0.354 38.134 38.487 0.002 0.000 1.157 110 N HN 0.202 nan 8.380 nan 0.000 0.691 111 Y N 2.422 122.643 120.300 -0.131 0.000 1.987 111 Y HA -0.404 4.158 4.550 0.019 0.000 0.222 111 Y C 1.927 177.764 175.900 -0.105 0.000 1.222 111 Y CA 3.280 61.284 58.100 -0.161 0.000 1.007 111 Y CB -0.360 37.994 38.460 -0.177 0.000 0.811 111 Y HN 0.195 nan 8.280 nan 0.000 0.530 112 E N -0.617 119.596 120.200 0.021 0.000 2.106 112 E HA -0.088 4.265 4.350 0.006 0.000 0.192 112 E C 2.289 178.848 176.600 -0.067 0.000 0.984 112 E CA 1.193 57.574 56.400 -0.033 0.000 0.806 112 E CB -0.474 29.258 29.700 0.052 0.000 0.750 112 E HN 0.565 nan 8.360 nan 0.000 0.458 113 A N 0.449 123.244 122.820 -0.041 0.000 1.897 113 A HA 0.043 4.367 4.320 0.006 0.000 0.215 113 A C 2.361 179.918 177.584 -0.044 0.000 1.181 113 A CA 1.463 53.481 52.037 -0.032 0.000 0.620 113 A CB -0.843 18.151 19.000 -0.010 0.000 0.821 113 A HN 0.341 nan 8.150 nan 0.000 0.443 114 G N -0.548 108.214 108.800 -0.064 0.000 2.453 114 G HA2 -0.124 3.839 3.960 0.006 0.000 0.215 114 G HA3 -0.124 3.839 3.960 0.006 0.000 0.215 114 G C 1.532 176.398 174.900 -0.056 0.000 1.147 114 G CA 0.903 45.978 45.100 -0.042 0.000 0.802 114 G HN 0.547 nan 8.290 nan 0.000 0.535 115 K N 0.667 120.955 120.400 -0.186 0.000 2.113 115 K HA -0.157 4.166 4.320 0.006 0.000 0.208 115 K C 1.804 178.374 176.600 -0.050 0.000 1.047 115 K CA 1.794 57.942 56.287 -0.232 0.000 0.928 115 K CB -0.156 32.037 32.500 -0.512 0.000 0.716 115 K HN 0.253 nan 8.250 nan 0.000 0.446 116 D N 0.642 121.017 120.400 -0.042 0.000 2.103 116 D HA -0.137 4.507 4.640 0.006 0.000 0.199 116 D C 1.456 177.775 176.300 0.032 0.000 0.978 116 D CA 1.194 55.192 54.000 -0.003 0.000 0.829 116 D CB -0.080 40.712 40.800 -0.014 0.000 0.981 116 D HN 0.361 nan 8.370 nan 0.000 0.464 117 D N 0.397 120.820 120.400 0.037 0.000 2.097 117 D HA -0.186 4.457 4.640 0.006 0.000 0.195 117 D C 2.027 178.370 176.300 0.071 0.000 0.989 117 D CA 0.766 54.794 54.000 0.045 0.000 0.827 117 D CB -0.556 40.270 40.800 0.044 0.000 0.966 117 D HN 0.273 nan 8.370 nan 0.000 0.456 118 Y N 2.106 122.399 120.300 -0.012 0.000 2.081 118 Y HA -0.262 4.289 4.550 0.001 0.000 0.280 118 Y C 2.336 178.261 175.900 0.042 0.000 1.163 118 Y CA 1.367 59.476 58.100 0.014 0.000 1.135 118 Y CB -0.225 38.224 38.460 -0.018 0.000 0.970 118 Y HN -0.228 nan 8.280 nan 0.000 0.498 119 V N 0.559 120.598 119.914 0.208 0.000 3.141 119 V HA -0.187 3.937 4.120 0.006 0.000 0.265 119 V C 2.047 178.181 176.094 0.068 0.000 1.126 119 V CA 1.913 64.304 62.300 0.152 0.000 1.141 119 V CB -0.497 31.406 31.823 0.134 0.000 0.743 119 V HN 0.349 nan 8.190 nan 0.000 0.492 120 K N 0.471 120.893 120.400 0.036 0.000 2.308 120 K HA 0.146 4.469 4.320 0.006 0.000 0.197 120 K C 2.009 178.607 176.600 -0.003 0.000 1.049 120 K CA 0.911 57.210 56.287 0.019 0.000 0.991 120 K CB 0.023 32.532 32.500 0.016 0.000 0.836 120 K HN 0.379 nan 8.250 nan 0.000 0.500 121 A N 1.065 123.860 122.820 -0.043 0.000 2.123 121 A HA -0.003 4.320 4.320 0.006 0.000 0.214 121 A C 1.811 179.340 177.584 -0.092 0.000 1.152 121 A CA 0.328 52.321 52.037 -0.073 0.000 0.728 121 A CB -0.298 18.637 19.000 -0.109 0.000 0.814 121 A HN 0.308 nan 8.150 nan 0.000 0.464 122 L N 0.809 121.970 121.223 -0.102 0.000 1.990 122 L HA -0.100 4.243 4.340 0.006 0.000 0.213 122 L C -0.754 176.143 176.870 0.046 0.000 1.072 122 L CA 2.614 57.418 54.840 -0.061 0.000 0.755 122 L CB -1.314 40.773 42.059 0.047 0.000 0.889 122 L HN 0.158 nan 8.230 nan 0.000 0.432 123 P HA -0.141 nan 4.420 nan 0.000 0.217 123 P C 1.546 178.998 177.300 0.253 0.000 1.151 123 P CA 1.887 65.184 63.100 0.329 0.000 0.849 123 P CB -0.406 31.417 31.700 0.204 0.000 0.787 124 G N -0.661 108.195 108.800 0.093 0.000 2.448 124 G HA2 -0.212 3.751 3.960 0.006 0.000 0.218 124 G HA3 -0.212 3.751 3.960 0.006 0.000 0.218 124 G C 1.529 176.410 174.900 -0.032 0.000 1.135 124 G CA 0.404 45.522 45.100 0.030 0.000 0.784 124 G HN 0.228 nan 8.290 nan 0.000 0.543 125 Q N -0.136 119.633 119.800 -0.052 0.000 2.245 125 Q HA 0.180 4.523 4.340 0.006 0.000 0.201 125 Q C 2.599 178.544 176.000 -0.091 0.000 0.955 125 Q CA 0.450 56.206 55.803 -0.078 0.000 0.870 125 Q CB -0.077 28.617 28.738 -0.072 0.000 0.945 125 Q HN 0.472 nan 8.270 nan 0.000 0.461 126 L N 0.089 121.229 121.223 -0.139 0.000 2.249 126 L HA -0.031 4.312 4.340 0.006 0.000 0.207 126 L C 2.426 179.037 176.870 -0.430 0.000 1.090 126 L CA 0.443 55.111 54.840 -0.286 0.000 0.802 126 L CB -0.236 41.405 42.059 -0.695 0.000 0.947 126 L HN 0.144 nan 8.230 nan 0.000 0.453 127 K N 0.751 120.977 120.400 -0.290 0.000 2.059 127 K HA -0.212 4.112 4.320 0.006 0.000 0.212 127 K C -0.497 176.002 176.600 -0.169 0.000 1.050 127 K CA 1.866 58.106 56.287 -0.079 0.000 0.927 127 K CB -0.762 31.791 32.500 0.087 0.000 0.714 127 K HN 0.135 nan 8.250 nan 0.000 0.447 128 P HA -0.181 nan 4.420 nan 0.000 0.216 128 P C 0.811 177.860 177.300 -0.419 0.000 1.154 128 P CA 1.485 64.332 63.100 -0.422 0.000 0.865 128 P CB -0.051 31.242 31.700 -0.678 0.000 0.789 129 F N -0.551 119.276 119.950 -0.204 0.000 2.206 129 F HA -0.086 4.442 4.527 0.003 0.000 0.298 129 F C 2.477 178.130 175.800 -0.245 0.000 1.090 129 F CA 1.088 58.944 58.000 -0.239 0.000 1.323 129 F CB -1.299 37.533 39.000 -0.280 0.000 1.028 129 F HN -0.046 nan 8.300 nan 0.000 0.492 130 E N 0.348 120.504 120.200 -0.072 0.000 2.077 130 E HA -0.159 4.195 4.350 0.006 0.000 0.193 130 E C 2.085 178.669 176.600 -0.026 0.000 0.989 130 E CA 2.107 58.487 56.400 -0.032 0.000 0.800 130 E CB -0.507 29.248 29.700 0.091 0.000 0.746 130 E HN 0.228 nan 8.360 nan 0.000 0.452 131 T N 1.055 115.582 114.554 -0.045 0.000 2.622 131 T HA -0.180 4.174 4.350 0.006 0.000 0.266 131 T C 1.838 176.501 174.700 -0.063 0.000 1.047 131 T CA 1.623 63.692 62.100 -0.051 0.000 1.159 131 T CB -0.458 68.368 68.868 -0.072 0.000 0.863 131 T HN 0.128 nan 8.240 nan 0.000 0.422 132 L N 0.340 121.512 121.223 -0.085 0.000 1.997 132 L HA -0.174 4.170 4.340 0.006 0.000 0.216 132 L C 2.603 179.429 176.870 -0.074 0.000 1.074 132 L CA 1.431 56.225 54.840 -0.075 0.000 0.763 132 L CB -0.635 41.382 42.059 -0.069 0.000 0.890 132 L HN 0.265 nan 8.230 nan 0.000 0.434 133 L N -0.511 120.653 121.223 -0.099 0.000 2.012 133 L HA -0.245 4.099 4.340 0.006 0.000 0.210 133 L C 2.920 179.754 176.870 -0.061 0.000 1.073 133 L CA 1.726 56.500 54.840 -0.110 0.000 0.748 133 L CB -0.523 41.441 42.059 -0.159 0.000 0.891 133 L HN 0.471 nan 8.230 nan 0.000 0.431 134 S N -0.914 114.760 115.700 -0.043 0.000 2.400 134 S HA -0.277 4.196 4.470 0.006 0.000 0.232 134 S C 1.739 176.324 174.600 -0.025 0.000 1.025 134 S CA 1.331 59.516 58.200 -0.025 0.000 0.993 134 S CB -0.266 62.926 63.200 -0.013 0.000 0.808 134 S HN 0.539 nan 8.310 nan 0.000 0.478 135 Q N 0.441 120.223 119.800 -0.030 0.000 2.319 135 Q HA 0.268 4.611 4.340 0.006 0.000 0.202 135 Q C -0.203 175.784 176.000 -0.021 0.000 0.896 135 Q CA -0.086 55.702 55.803 -0.024 0.000 0.942 135 Q CB 0.131 28.852 28.738 -0.028 0.000 1.083 135 Q HN 0.582 nan 8.270 nan 0.000 0.510 136 N N 0.929 119.614 118.700 -0.025 0.000 2.621 136 N HA 0.057 4.801 4.740 0.006 0.000 0.237 136 N C -1.118 174.383 175.510 -0.015 0.000 0.997 136 N CA -0.050 52.991 53.050 -0.015 0.000 0.918 136 N CB 0.353 38.831 38.487 -0.014 0.000 1.122 136 N HN -0.039 nan 8.380 nan 0.000 0.510 137 Q N 2.350 122.144 119.800 -0.009 0.000 2.416 137 Q HA -0.203 4.141 4.340 0.006 0.000 0.319 137 Q C 0.756 176.745 176.000 -0.019 0.000 1.318 137 Q CA 0.843 56.639 55.803 -0.011 0.000 0.915 137 Q CB -1.704 27.029 28.738 -0.007 0.000 1.184 137 Q HN 0.969 nan 8.270 nan 0.000 0.444 138 G N -1.307 107.482 108.800 -0.018 0.000 2.361 138 G HA2 -0.153 3.810 3.960 0.006 0.000 0.294 138 G HA3 -0.153 3.810 3.960 0.006 0.000 0.294 138 G C 0.805 175.691 174.900 -0.023 0.000 1.004 138 G CA 0.924 46.013 45.100 -0.018 0.000 0.870 138 G HN 1.658 nan 8.290 nan 0.000 0.510 139 G N -1.637 107.143 108.800 -0.032 0.000 2.136 139 G HA2 -0.240 3.724 3.960 0.006 0.000 0.242 139 G HA3 -0.240 3.724 3.960 0.006 0.000 0.242 139 G C 1.033 175.909 174.900 -0.039 0.000 0.989 139 G CA 1.137 46.214 45.100 -0.039 0.000 0.682 139 G HN 0.702 nan 8.290 nan 0.000 0.522 140 K N 0.075 120.442 120.400 -0.055 0.000 2.356 140 K HA 0.171 4.494 4.320 0.006 0.000 0.195 140 K C 2.199 178.700 176.600 -0.165 0.000 1.037 140 K CA 1.570 57.809 56.287 -0.080 0.000 1.014 140 K CB 0.004 32.468 32.500 -0.060 0.000 0.815 140 K HN 0.719 nan 8.250 nan 0.000 0.507 141 T N -2.215 112.220 114.554 -0.198 0.000 2.818 141 T HA 0.377 4.730 4.350 0.006 0.000 0.177 141 T C 0.542 174.831 174.700 -0.685 0.000 0.760 141 T CA -0.273 61.549 62.100 -0.463 0.000 1.490 141 T CB -0.107 68.648 68.868 -0.188 0.000 2.555 141 T HN -0.122 nan 8.240 nan 0.000 0.410 142 F N -0.862 119.127 119.950 0.066 0.000 2.661 142 F HA 0.650 5.180 4.527 0.005 0.000 0.347 142 F C 1.192 177.012 175.800 0.033 0.000 1.086 142 F CA -1.412 56.657 58.000 0.116 0.000 1.016 142 F CB 0.765 39.779 39.000 0.023 0.000 1.368 142 F HN 0.162 nan 8.300 nan 0.000 0.505 143 I N 0.515 121.199 120.570 0.189 0.000 2.361 143 I HA -0.012 4.161 4.170 0.006 0.000 0.251 143 I C 0.015 176.124 176.117 -0.012 0.000 1.133 143 I CA 1.384 62.653 61.300 -0.051 0.000 1.413 143 I CB 0.026 37.955 38.000 -0.117 0.000 1.073 143 I HN 0.111 nan 8.210 nan 0.000 0.424 144 V N 0.766 120.700 119.914 0.033 0.000 2.623 144 V HA 0.701 4.825 4.120 0.006 0.000 0.304 144 V C 0.371 176.497 176.094 0.053 0.000 1.054 144 V CA -0.458 61.851 62.300 0.014 0.000 0.882 144 V CB 0.581 32.386 31.823 -0.030 0.000 1.002 144 V HN 0.577 nan 8.190 nan 0.000 0.424 145 G N 4.595 113.428 108.800 0.055 0.000 2.633 145 G HA2 -0.227 3.737 3.960 0.006 0.000 0.263 145 G HA3 -0.227 3.737 3.960 0.006 0.000 0.263 145 G C 0.274 175.257 174.900 0.139 0.000 1.310 145 G CA 0.577 45.718 45.100 0.069 0.000 0.914 145 G HN 1.098 nan 8.290 nan 0.000 0.569 146 D N -0.179 120.302 120.400 0.134 0.000 2.398 146 D HA 0.142 4.785 4.640 0.006 0.000 0.210 146 D C 1.078 177.530 176.300 0.253 0.000 1.094 146 D CA 0.963 55.098 54.000 0.226 0.000 0.839 146 D CB -0.040 40.843 40.800 0.138 0.000 0.963 146 D HN 0.965 nan 8.370 nan 0.000 0.506 147 Q N 0.105 119.911 119.800 0.009 0.000 2.257 147 Q HA 0.471 4.814 4.340 0.006 0.000 0.262 147 Q C -0.078 175.464 176.000 -0.763 0.000 0.997 147 Q CA -1.066 54.558 55.803 -0.298 0.000 0.873 147 Q CB 2.085 30.727 28.738 -0.159 0.000 1.312 147 Q HN 0.088 nan 8.270 nan 0.000 0.450 148 I N 2.191 121.949 120.570 -1.353 0.000 2.872 148 I HA 0.024 4.197 4.170 0.006 0.000 0.291 148 I C -0.306 175.542 176.117 -0.449 0.000 1.216 148 I CA 0.616 61.251 61.300 -1.108 0.000 1.424 148 I CB 0.607 38.087 38.000 -0.867 0.000 1.351 148 I HN 0.962 nan 8.210 nan 0.000 0.592 149 S N 5.308 120.813 115.700 -0.325 0.000 2.709 149 S HA 0.374 4.847 4.470 0.006 0.000 0.302 149 S C 0.594 175.120 174.600 -0.125 0.000 1.127 149 S CA -0.582 57.498 58.200 -0.199 0.000 0.905 149 S CB 1.125 64.155 63.200 -0.283 0.000 1.151 149 S HN 0.648 nan 8.310 nan 0.000 0.510 150 F N 0.161 120.066 119.950 -0.076 0.000 2.216 150 F HA 0.197 4.728 4.527 0.006 0.000 0.300 150 F C 2.226 178.019 175.800 -0.011 0.000 1.085 150 F CA 0.810 58.812 58.000 0.003 0.000 1.326 150 F CB -1.096 37.804 39.000 -0.167 0.000 1.027 150 F HN 0.627 nan 8.300 nan 0.000 0.497 151 A N 0.768 123.139 122.820 -0.749 0.000 2.019 151 A HA -0.168 4.156 4.320 0.006 0.000 0.219 151 A C 2.002 179.463 177.584 -0.205 0.000 1.164 151 A CA 1.727 53.486 52.037 -0.463 0.000 0.644 151 A CB -1.026 17.631 19.000 -0.572 0.000 0.805 151 A HN 0.540 nan 8.150 nan 0.000 0.449 152 D N -1.250 119.032 120.400 -0.197 0.000 2.144 152 D HA -0.176 4.467 4.640 0.006 0.000 0.199 152 D C 1.521 177.732 176.300 -0.148 0.000 0.984 152 D CA 1.532 55.464 54.000 -0.112 0.000 0.834 152 D CB -0.175 40.496 40.800 -0.215 0.000 0.955 152 D HN 0.637 nan 8.370 nan 0.000 0.465 153 Y N 0.880 121.145 120.300 -0.059 0.000 2.263 153 Y HA -0.097 4.456 4.550 0.006 0.000 0.292 153 Y C 2.292 178.160 175.900 -0.053 0.000 1.130 153 Y CA 0.669 58.733 58.100 -0.061 0.000 1.179 153 Y CB -0.389 38.025 38.460 -0.077 0.000 0.998 153 Y HN -0.082 nan 8.280 nan 0.000 0.532 154 N N 0.354 119.105 118.700 0.084 0.000 2.171 154 N HA -0.131 4.613 4.740 0.006 0.000 0.184 154 N C 1.793 177.270 175.510 -0.056 0.000 1.021 154 N CA 0.832 53.893 53.050 0.019 0.000 0.854 154 N CB -0.409 38.092 38.487 0.022 0.000 0.994 154 N HN 0.301 nan 8.380 nan 0.000 0.426 155 L N 0.354 121.515 121.223 -0.104 0.000 2.056 155 L HA 0.011 4.354 4.340 0.006 0.000 0.207 155 L C 2.060 178.878 176.870 -0.088 0.000 1.078 155 L CA 1.185 55.904 54.840 -0.202 0.000 0.749 155 L CB -0.876 41.023 42.059 -0.266 0.000 0.901 155 L HN 0.208 nan 8.230 nan 0.000 0.433 156 L N -0.143 121.076 121.223 -0.006 0.000 2.042 156 L HA -0.235 4.108 4.340 0.006 0.000 0.210 156 L C 2.120 178.990 176.870 -0.001 0.000 1.076 156 L CA 2.359 57.189 54.840 -0.017 0.000 0.749 156 L CB -0.951 41.056 42.059 -0.087 0.000 0.893 156 L HN 0.555 nan 8.230 nan 0.000 0.432 157 D N -1.144 119.269 120.400 0.020 0.000 2.117 157 D HA -0.237 4.407 4.640 0.006 0.000 0.198 157 D C 2.170 178.477 176.300 0.012 0.000 0.982 157 D CA 1.376 55.407 54.000 0.053 0.000 0.828 157 D CB -0.171 40.672 40.800 0.072 0.000 0.967 157 D HN 0.310 nan 8.370 nan 0.000 0.464 158 L N 0.067 121.261 121.223 -0.047 0.000 2.042 158 L HA -0.087 4.257 4.340 0.006 0.000 0.210 158 L C 2.118 178.972 176.870 -0.028 0.000 1.076 158 L CA 1.456 56.251 54.840 -0.076 0.000 0.749 158 L CB -0.369 41.589 42.059 -0.168 0.000 0.893 158 L HN 0.191 nan 8.230 nan 0.000 0.432 159 L N -1.319 119.860 121.223 -0.073 0.000 2.027 159 L HA -0.224 4.120 4.340 0.006 0.000 0.206 159 L C 2.482 179.392 176.870 0.067 0.000 1.074 159 L CA 1.322 56.145 54.840 -0.029 0.000 0.745 159 L CB -0.695 41.349 42.059 -0.025 0.000 0.898 159 L HN 0.257 nan 8.230 nan 0.000 0.433 160 L N 0.219 121.479 121.223 0.061 0.000 2.127 160 L HA -0.224 4.120 4.340 0.006 0.000 0.211 160 L C 2.527 179.461 176.870 0.107 0.000 1.089 160 L CA 1.416 56.310 54.840 0.091 0.000 0.757 160 L CB -0.603 41.519 42.059 0.106 0.000 0.899 160 L HN 0.401 nan 8.230 nan 0.000 0.434 161 I N -3.987 116.635 120.570 0.086 0.000 2.617 161 I HA -0.160 4.014 4.170 0.006 0.000 0.256 161 I C 2.166 178.334 176.117 0.085 0.000 1.167 161 I CA 1.195 62.519 61.300 0.039 0.000 1.469 161 I CB -0.500 37.410 38.000 -0.150 0.000 1.098 161 I HN 0.123 nan 8.210 nan 0.000 0.436 162 H N 1.431 120.529 119.070 0.047 0.000 2.470 162 H HA 0.077 4.634 4.556 0.002 0.000 0.289 162 H C 1.956 177.368 175.328 0.141 0.000 1.033 162 H CA 1.173 57.310 56.048 0.148 0.000 1.331 162 H CB 0.033 29.879 29.762 0.140 0.000 1.414 162 H HN 0.437 nan 8.280 nan 0.000 0.545 163 E N -0.097 120.231 120.200 0.214 0.000 2.204 163 E HA -0.093 4.260 4.350 0.006 0.000 0.194 163 E C 1.756 178.430 176.600 0.125 0.000 0.989 163 E CA 0.832 57.324 56.400 0.154 0.000 0.824 163 E CB 0.234 30.008 29.700 0.122 0.000 0.756 163 E HN 0.268 nan 8.360 nan 0.000 0.477 164 V N 0.961 120.946 119.914 0.119 0.000 2.599 164 V HA -0.160 3.963 4.120 0.006 0.000 0.245 164 V C 2.150 178.305 176.094 0.102 0.000 1.046 164 V CA 0.732 63.090 62.300 0.097 0.000 1.065 164 V CB -0.107 31.766 31.823 0.084 0.000 0.703 164 V HN 0.185 nan 8.190 nan 0.000 0.464 165 L N 0.895 122.191 121.223 0.121 0.000 2.017 165 L HA 0.097 4.440 4.340 0.006 0.000 0.208 165 L C 1.269 178.204 176.870 0.108 0.000 1.073 165 L CA 2.308 57.217 54.840 0.115 0.000 0.745 165 L CB -0.291 41.827 42.059 0.098 0.000 0.894 165 L HN 0.230 nan 8.230 nan 0.000 0.432 166 A N -0.631 122.271 122.820 0.135 0.000 3.082 166 A HA 0.574 4.898 4.320 0.006 0.000 0.328 166 A C -2.534 175.127 177.584 0.128 0.000 1.089 166 A CA -1.156 50.959 52.037 0.130 0.000 0.802 166 A CB -0.377 18.722 19.000 0.165 0.000 1.138 166 A HN 0.107 nan 8.150 nan 0.000 0.474 167 P HA 0.205 nan 4.420 nan 0.000 0.264 167 P C 1.254 178.608 177.300 0.090 0.000 1.179 167 P CA 2.323 65.478 63.100 0.091 0.000 0.763 167 P CB 0.630 32.372 31.700 0.070 0.000 0.806 168 G N 2.025 110.880 108.800 0.092 0.000 2.162 168 G HA2 -0.384 3.580 3.960 0.006 0.000 0.260 168 G HA3 -0.384 3.580 3.960 0.006 0.000 0.260 168 G C 1.115 176.081 174.900 0.110 0.000 0.976 168 G CA 0.285 45.437 45.100 0.085 0.000 0.655 168 G HN 0.715 nan 8.290 nan 0.000 0.533 169 C N -0.672 118.716 119.300 0.148 0.000 2.419 169 C HA 0.318 4.781 4.460 0.006 0.000 0.283 169 C C 2.473 177.638 174.990 0.292 0.000 1.373 169 C CA 1.105 60.245 59.018 0.204 0.000 1.781 169 C CB -1.224 26.654 27.740 0.230 0.000 1.886 169 C HN 0.454 nan 8.230 nan 0.000 0.520 170 L N 0.916 122.283 121.223 0.241 0.000 2.599 170 L HA 0.045 4.389 4.340 0.006 0.000 0.230 170 L C 1.956 178.953 176.870 0.211 0.000 1.141 170 L CA 0.617 55.632 54.840 0.292 0.000 0.877 170 L CB -0.596 41.576 42.059 0.188 0.000 1.009 170 L HN 0.230 nan 8.230 nan 0.000 0.447 171 D N 1.114 121.583 120.400 0.116 0.000 2.178 171 D HA -0.146 4.497 4.640 0.006 0.000 0.201 171 D C 2.099 178.365 176.300 -0.056 0.000 0.980 171 D CA 1.341 55.361 54.000 0.033 0.000 0.842 171 D CB 0.200 41.011 40.800 0.018 0.000 0.948 171 D HN 0.290 nan 8.370 nan 0.000 0.472 172 A N -0.682 122.031 122.820 -0.178 0.000 2.235 172 A HA 0.056 4.379 4.320 0.006 0.000 0.208 172 A C -0.013 177.105 177.584 -0.776 0.000 1.172 172 A CA 0.190 51.917 52.037 -0.518 0.000 0.786 172 A CB -0.275 18.275 19.000 -0.750 0.000 0.804 172 A HN 0.082 nan 8.150 nan 0.000 0.479 173 F N -1.385 118.574 119.950 0.015 0.000 2.959 173 F HA 0.352 4.878 4.527 -0.001 0.000 0.379 173 F C -2.293 173.516 175.800 0.015 0.000 1.215 173 F CA -2.074 55.934 58.000 0.013 0.000 1.190 173 F CB 1.627 40.639 39.000 0.020 0.000 1.574 173 F HN -0.050 nan 8.300 nan 0.000 0.575 174 P HA -0.063 nan 4.420 nan 0.000 0.219 174 P C 1.633 178.984 177.300 0.085 0.000 1.150 174 P CA 1.273 64.421 63.100 0.080 0.000 0.814 174 P CB 0.441 32.163 31.700 0.037 0.000 0.787 175 L N -1.844 119.434 121.223 0.092 0.000 2.131 175 L HA -0.035 4.308 4.340 0.006 0.000 0.206 175 L C 2.422 179.346 176.870 0.090 0.000 1.087 175 L CA 0.869 55.748 54.840 0.064 0.000 0.767 175 L CB -0.932 41.142 42.059 0.025 0.000 0.917 175 L HN -0.067 nan 8.230 nan 0.000 0.441 176 L N -0.565 120.720 121.223 0.103 0.000 2.046 176 L HA -0.182 4.162 4.340 0.006 0.000 0.208 176 L C 2.758 179.735 176.870 0.178 0.000 1.077 176 L CA 1.087 55.991 54.840 0.107 0.000 0.747 176 L CB -0.339 41.744 42.059 0.040 0.000 0.896 176 L HN 0.223 nan 8.230 nan 0.000 0.432 177 S N -0.064 115.725 115.700 0.148 0.000 2.343 177 S HA -0.184 4.290 4.470 0.006 0.000 0.219 177 S C 2.196 176.849 174.600 0.087 0.000 1.033 177 S CA 1.210 59.477 58.200 0.112 0.000 1.014 177 S CB -0.437 62.820 63.200 0.096 0.000 0.915 177 S HN 0.502 nan 8.310 nan 0.000 0.435 178 A N 0.790 123.657 122.820 0.080 0.000 1.917 178 A HA -0.195 4.128 4.320 0.006 0.000 0.219 178 A C 1.963 179.582 177.584 0.058 0.000 1.182 178 A CA 1.978 54.045 52.037 0.050 0.000 0.633 178 A CB -1.107 17.916 19.000 0.039 0.000 0.819 178 A HN 0.578 nan 8.150 nan 0.000 0.448 179 Y N 0.608 120.883 120.300 -0.042 0.000 2.070 179 Y HA -0.229 4.325 4.550 0.006 0.000 0.280 179 Y C 2.448 178.313 175.900 -0.058 0.000 1.148 179 Y CA 2.118 60.178 58.100 -0.067 0.000 1.125 179 Y CB -0.611 37.811 38.460 -0.063 0.000 0.975 179 Y HN 0.063 nan 8.280 nan 0.000 0.492 180 V N 0.089 119.999 119.914 -0.006 0.000 2.332 180 V HA -0.297 3.827 4.120 0.006 0.000 0.248 180 V C 2.568 178.597 176.094 -0.108 0.000 1.055 180 V CA 2.033 64.275 62.300 -0.097 0.000 1.038 180 V CB -1.555 30.278 31.823 0.015 0.000 0.651 180 V HN 0.656 nan 8.190 nan 0.000 0.450 181 G N -0.820 107.947 108.800 -0.054 0.000 2.402 181 G HA2 -0.266 3.698 3.960 0.006 0.000 0.216 181 G HA3 -0.266 3.698 3.960 0.006 0.000 0.216 181 G C 1.721 176.575 174.900 -0.077 0.000 1.162 181 G CA 0.785 45.857 45.100 -0.047 0.000 0.777 181 G HN 0.423 nan 8.290 nan 0.000 0.539 182 R N -0.324 120.112 120.500 -0.106 0.000 2.096 182 R HA 0.125 4.468 4.340 0.006 0.000 0.235 182 R C 2.430 178.634 176.300 -0.160 0.000 1.127 182 R CA 0.873 56.896 56.100 -0.128 0.000 0.968 182 R CB -0.222 29.989 30.300 -0.149 0.000 0.861 182 R HN 0.363 nan 8.270 nan 0.000 0.440 183 L N -0.648 120.428 121.223 -0.246 0.000 2.162 183 L HA -0.016 4.327 4.340 0.006 0.000 0.205 183 L C 2.260 179.052 176.870 -0.130 0.000 1.086 183 L CA 0.705 55.407 54.840 -0.231 0.000 0.778 183 L CB -0.284 41.523 42.059 -0.421 0.000 0.928 183 L HN 0.180 nan 8.230 nan 0.000 0.446 184 S N 0.456 116.084 115.700 -0.119 0.000 2.407 184 S HA -0.208 4.265 4.470 0.006 0.000 0.235 184 S C 1.802 176.379 174.600 -0.039 0.000 1.036 184 S CA 1.495 59.655 58.200 -0.066 0.000 1.013 184 S CB -0.186 62.981 63.200 -0.056 0.000 0.820 184 S HN 0.512 nan 8.310 nan 0.000 0.476 185 A N 0.592 123.388 122.820 -0.041 0.000 2.308 185 A HA 0.255 4.579 4.320 0.006 0.000 0.217 185 A C 0.685 178.265 177.584 -0.006 0.000 1.216 185 A CA -0.334 51.690 52.037 -0.021 0.000 0.864 185 A CB 0.040 19.026 19.000 -0.024 0.000 0.902 185 A HN 0.321 nan 8.150 nan 0.000 0.499 186 R N 0.676 121.174 120.500 -0.003 0.000 2.538 186 R HA 0.115 4.459 4.340 0.006 0.000 0.282 186 R C -1.775 174.546 176.300 0.035 0.000 1.009 186 R CA -1.113 55.001 56.100 0.023 0.000 1.063 186 R CB 0.198 30.520 30.300 0.038 0.000 0.945 186 R HN 0.133 nan 8.270 nan 0.000 0.414 187 P HA -0.249 nan 4.420 nan 0.000 0.214 187 P C 0.340 177.673 177.300 0.054 0.000 1.169 187 P CA 1.625 64.748 63.100 0.039 0.000 0.908 187 P CB 0.216 31.939 31.700 0.037 0.000 0.791 188 K N -1.320 119.119 120.400 0.065 0.000 2.103 188 K HA -0.082 4.241 4.320 0.006 0.000 0.204 188 K C 2.020 178.691 176.600 0.118 0.000 1.052 188 K CA 0.828 57.166 56.287 0.085 0.000 0.945 188 K CB -0.861 31.683 32.500 0.073 0.000 0.722 188 K HN 0.035 nan 8.250 nan 0.000 0.443 189 L N 2.314 123.599 121.223 0.102 0.000 1.994 189 L HA -0.146 4.197 4.340 0.006 0.000 0.208 189 L C 2.252 179.186 176.870 0.106 0.000 1.071 189 L CA 1.806 56.720 54.840 0.122 0.000 0.745 189 L CB -0.587 41.532 42.059 0.100 0.000 0.892 189 L HN 0.038 nan 8.230 nan 0.000 0.431 190 K N -0.762 119.671 120.400 0.055 0.000 2.032 190 K HA -0.289 4.035 4.320 0.006 0.000 0.218 190 K C 1.994 178.612 176.600 0.030 0.000 1.054 190 K CA 2.199 58.501 56.287 0.025 0.000 0.941 190 K CB -0.447 32.065 32.500 0.020 0.000 0.720 190 K HN 0.460 nan 8.250 nan 0.000 0.449 191 A N 0.362 123.218 122.820 0.061 0.000 1.908 191 A HA -0.197 4.126 4.320 0.006 0.000 0.218 191 A C 2.069 179.703 177.584 0.082 0.000 1.181 191 A CA 1.701 53.776 52.037 0.065 0.000 0.627 191 A CB -0.898 18.149 19.000 0.078 0.000 0.818 191 A HN 0.553 nan 8.150 nan 0.000 0.445 192 F N 0.509 120.457 119.950 -0.003 0.000 2.095 192 F HA -0.135 4.395 4.527 0.005 0.000 0.298 192 F C 1.848 177.603 175.800 -0.076 0.000 1.104 192 F CA 1.831 59.834 58.000 0.005 0.000 1.232 192 F CB -0.294 38.725 39.000 0.031 0.000 0.987 192 F HN 0.131 nan 8.300 nan 0.000 0.475 193 L N -0.361 120.713 121.223 -0.248 0.000 2.362 193 L HA -0.079 4.265 4.340 0.006 0.000 0.219 193 L C 2.389 179.105 176.870 -0.257 0.000 1.134 193 L CA 0.824 55.319 54.840 -0.574 0.000 0.807 193 L CB -0.809 40.990 42.059 -0.434 0.000 0.927 193 L HN 0.269 nan 8.230 nan 0.000 0.447 194 A N -0.747 121.994 122.820 -0.131 0.000 2.195 194 A HA 0.063 4.386 4.320 0.006 0.000 0.210 194 A C 1.351 178.911 177.584 -0.041 0.000 1.165 194 A CA 0.334 52.342 52.037 -0.048 0.000 0.806 194 A CB -0.135 18.852 19.000 -0.022 0.000 0.847 194 A HN 0.384 nan 8.150 nan 0.000 0.482 195 S N 0.052 115.698 115.700 -0.090 0.000 2.592 195 S HA 0.299 4.773 4.470 0.006 0.000 0.271 195 S C -1.297 173.271 174.600 -0.053 0.000 1.326 195 S CA -0.702 57.457 58.200 -0.069 0.000 1.024 195 S CB 0.838 63.989 63.200 -0.082 0.000 0.921 195 S HN 0.144 nan 8.310 nan 0.000 0.527 196 P HA -0.206 nan 4.420 nan 0.000 0.216 196 P C 1.317 178.607 177.300 -0.017 0.000 1.150 196 P CA 1.692 64.782 63.100 -0.016 0.000 0.837 196 P CB -0.172 31.523 31.700 -0.009 0.000 0.786 197 E N -1.262 118.928 120.200 -0.017 0.000 2.150 197 E HA -0.228 4.126 4.350 0.006 0.000 0.193 197 E C 2.119 178.725 176.600 0.011 0.000 0.985 197 E CA 0.792 57.208 56.400 0.025 0.000 0.814 197 E CB -1.124 28.634 29.700 0.096 0.000 0.752 197 E HN 0.227 nan 8.360 nan 0.000 0.466 198 Y N 1.711 121.839 120.300 -0.287 0.000 2.153 198 Y HA -0.084 4.469 4.550 0.005 0.000 0.289 198 Y C 2.346 178.166 175.900 -0.133 0.000 1.119 198 Y CA 1.288 59.212 58.100 -0.293 0.000 1.116 198 Y CB -0.173 37.908 38.460 -0.631 0.000 1.004 198 Y HN -0.142 nan 8.280 nan 0.000 0.501 199 V N 1.147 121.077 119.914 0.027 0.000 2.626 199 V HA -0.248 3.875 4.120 0.006 0.000 0.252 199 V C 1.109 177.165 176.094 -0.063 0.000 1.067 199 V CA 1.966 64.270 62.300 0.007 0.000 1.081 199 V CB -0.580 31.273 31.823 0.049 0.000 0.686 199 V HN 0.461 nan 8.190 nan 0.000 0.468 200 N N -0.164 118.502 118.700 -0.058 0.000 2.270 200 N HA 0.223 4.967 4.740 0.006 0.000 0.198 200 N C 0.101 175.577 175.510 -0.056 0.000 1.117 200 N CA 0.186 53.209 53.050 -0.045 0.000 0.845 200 N CB 0.250 38.723 38.487 -0.023 0.000 0.980 200 N HN 0.386 nan 8.380 nan 0.000 0.486 201 L N 1.873 123.040 121.223 -0.094 0.000 2.325 201 L HA 0.476 4.820 4.340 0.006 0.000 0.279 201 L C -2.087 174.713 176.870 -0.116 0.000 1.054 201 L CA -1.827 52.961 54.840 -0.086 0.000 0.804 201 L CB 1.245 43.261 42.059 -0.072 0.000 1.200 201 L HN -0.182 nan 8.230 nan 0.000 0.436 202 P HA 0.239 nan 4.420 nan 0.000 0.276 202 P C 0.716 177.977 177.300 -0.065 0.000 1.244 202 P CA -0.395 62.660 63.100 -0.076 0.000 0.801 202 P CB 1.431 33.093 31.700 -0.064 0.000 1.006 203 I N -0.343 120.195 120.570 -0.052 0.000 2.252 203 I HA -0.100 4.073 4.170 0.006 0.000 0.245 203 I C 1.109 177.257 176.117 0.052 0.000 1.102 203 I CA 1.364 62.660 61.300 -0.007 0.000 1.385 203 I CB -0.293 37.722 38.000 0.025 0.000 1.064 203 I HN 0.358 nan 8.210 nan 0.000 0.414 204 N N -0.159 118.548 118.700 0.011 0.000 2.453 204 N HA 0.244 4.987 4.740 0.006 0.000 0.290 204 N C 0.664 176.180 175.510 0.011 0.000 1.250 204 N CA -0.002 53.071 53.050 0.037 0.000 0.815 204 N CB 1.510 39.892 38.487 -0.175 0.000 1.381 204 N HN -0.022 nan 8.380 nan 0.000 0.510 205 G N 0.283 109.159 108.800 0.126 0.000 2.430 205 G HA2 -0.198 3.765 3.960 0.006 0.000 0.216 205 G HA3 -0.198 3.765 3.960 0.006 0.000 0.216 205 G C 0.896 175.789 174.900 -0.011 0.000 1.146 205 G CA 0.485 45.605 45.100 0.033 0.000 0.793 205 G HN 0.659 nan 8.290 nan 0.000 0.537 206 N N 0.046 118.722 118.700 -0.039 0.000 2.314 206 N HA 0.208 4.952 4.740 0.006 0.000 0.200 206 N C 1.545 176.952 175.510 -0.173 0.000 1.135 206 N CA 0.506 53.493 53.050 -0.105 0.000 0.835 206 N CB -0.134 38.279 38.487 -0.123 0.000 0.989 206 N HN 0.374 nan 8.380 nan 0.000 0.478 207 G N -0.074 108.625 108.800 -0.168 0.000 2.196 207 G HA2 -0.382 3.582 3.960 0.006 0.000 0.268 207 G HA3 -0.382 3.582 3.960 0.006 0.000 0.268 207 G C -0.086 174.668 174.900 -0.243 0.000 0.975 207 G CA 0.689 45.687 45.100 -0.169 0.000 0.648 207 G HN 0.522 nan 8.290 nan 0.000 0.538 208 K N 0.830 121.011 120.400 -0.366 0.000 2.270 208 K HA 0.542 4.866 4.320 0.006 0.000 0.276 208 K C 0.663 177.018 176.600 -0.408 0.000 1.023 208 K CA 0.478 56.438 56.287 -0.546 0.000 0.955 208 K CB 0.588 32.578 32.500 -0.851 0.000 0.975 208 K HN 0.759 nan 8.250 nan 0.000 0.471 209 Q N 0.000 119.610 119.800 -0.317 0.000 2.315 209 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 209 Q CA 0.000 55.742 55.803 -0.101 0.000 1.022 209 Q CB 0.000 28.708 28.738 -0.050 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481