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 1kx5_1_H DATA FIRST_RESID 1 DATA SEQUENCE AKSAPAPKKG SKKAVTKTQK KDGKKRRKTR KESYAIYVYK VLKQVHPDTG DATA SEQUENCE ISSKAMSIMN SFVNDVFERI AGEASRLAHY NKRSTITSRE IQTAVRLLLP DATA SEQUENCE GELAKHAVSE GTKAVTKYTS AK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 K N 0.428 120.827 120.400 -0.001 0.000 2.166 2 K HA 0.583 4.903 4.320 0.000 0.000 0.245 2 K C 0.646 177.245 176.600 -0.001 0.000 0.967 2 K CA 0.092 56.379 56.287 -0.001 0.000 0.863 2 K CB 1.441 33.941 32.500 -0.001 0.000 1.107 2 K HN 0.279 nan 8.250 nan 0.000 0.436 3 S N -0.017 115.683 115.700 -0.001 0.000 2.664 3 S HA 0.341 4.811 4.470 0.000 0.000 0.245 3 S C 0.192 174.791 174.600 -0.001 0.000 1.019 3 S CA -0.109 58.090 58.200 -0.001 0.000 0.996 3 S CB 0.381 63.580 63.200 -0.001 0.000 0.878 3 S HN 0.776 nan 8.310 nan 0.000 0.493 4 A N 1.945 124.765 122.820 -0.001 0.000 2.360 4 A HA -0.065 4.255 4.320 0.000 0.000 0.289 4 A C -0.902 176.681 177.584 -0.001 0.000 1.437 4 A CA 0.295 52.331 52.037 -0.001 0.000 0.734 4 A CB -2.296 16.704 19.000 -0.001 0.000 1.145 4 A HN 0.510 nan 8.150 nan 0.000 0.374 5 P HA 0.128 nan 4.420 nan 0.000 0.220 5 P C 0.618 177.917 177.300 -0.001 0.000 1.144 5 P CA 2.099 65.198 63.100 -0.001 0.000 0.800 5 P CB 0.196 31.896 31.700 -0.001 0.000 0.772 6 A N -0.813 122.006 122.820 -0.001 0.000 2.455 6 A HA 0.602 4.922 4.320 0.000 0.000 0.300 6 A C -2.440 175.143 177.584 -0.002 0.000 1.040 6 A CA -1.276 50.760 52.037 -0.002 0.000 0.697 6 A CB 0.699 19.698 19.000 -0.002 0.000 1.265 6 A HN -0.120 nan 8.150 nan 0.000 0.407 7 P HA 0.309 nan 4.420 nan 0.000 0.288 7 P C -0.855 176.444 177.300 -0.002 0.000 1.291 7 P CA -0.103 62.996 63.100 -0.002 0.000 0.766 7 P CB 0.555 32.254 31.700 -0.002 0.000 1.242 8 K N 0.190 120.589 120.400 -0.002 0.000 2.602 8 K HA 0.241 4.561 4.320 0.000 0.000 0.201 8 K C 0.319 176.918 176.600 -0.002 0.000 1.070 8 K CA -0.112 56.175 56.287 -0.002 0.000 1.026 8 K CB 0.545 33.044 32.500 -0.001 0.000 1.534 8 K HN 0.293 nan 8.250 nan 0.000 0.560 9 K N 0.404 120.802 120.400 -0.002 0.000 2.536 9 K HA 0.200 4.520 4.320 0.000 0.000 0.203 9 K C 0.470 177.069 176.600 -0.002 0.000 1.063 9 K CA -0.297 55.989 56.287 -0.002 0.000 1.063 9 K CB 1.594 34.093 32.500 -0.002 0.000 0.843 9 K HN 0.558 nan 8.250 nan 0.000 0.521 10 G N 0.919 109.717 108.800 -0.002 0.000 2.294 10 G HA2 -0.058 3.902 3.960 0.000 0.000 0.061 10 G HA3 -0.058 3.902 3.960 0.000 0.000 0.061 10 G C -1.229 173.670 174.900 -0.002 0.000 0.835 10 G CA -0.134 44.965 45.100 -0.002 0.000 1.182 10 G HN 0.158 nan 8.290 nan 0.000 0.449 11 S N -0.001 115.698 115.700 -0.002 0.000 2.599 11 S HA 0.751 5.221 4.470 0.000 0.000 0.287 11 S C -0.382 174.216 174.600 -0.002 0.000 1.105 11 S CA -0.061 58.138 58.200 -0.002 0.000 0.899 11 S CB 2.421 65.620 63.200 -0.002 0.000 1.100 11 S HN 1.069 nan 8.310 nan 0.000 0.482 12 K N 0.654 121.053 120.400 -0.002 0.000 2.209 12 K HA 0.466 4.786 4.320 0.000 0.000 0.238 12 K C -0.447 176.152 176.600 -0.002 0.000 1.028 12 K CA -1.117 55.169 56.287 -0.002 0.000 0.935 12 K CB 0.444 32.943 32.500 -0.002 0.000 1.162 12 K HN 0.757 nan 8.250 nan 0.000 0.485 13 K N -0.633 119.766 120.400 -0.002 0.000 2.174 13 K HA 0.387 4.707 4.320 0.000 0.000 0.275 13 K C -0.758 175.841 176.600 -0.002 0.000 1.015 13 K CA -0.721 55.564 56.287 -0.002 0.000 0.933 13 K CB 1.422 33.921 32.500 -0.002 0.000 1.025 13 K HN 0.589 nan 8.250 nan 0.000 0.463 14 A N 4.309 127.127 122.820 -0.002 0.000 2.880 14 A HA 0.414 4.734 4.320 0.000 0.000 0.328 14 A C 0.655 178.238 177.584 -0.002 0.000 1.440 14 A CA -0.709 51.327 52.037 -0.002 0.000 1.068 14 A CB -0.602 18.397 19.000 -0.002 0.000 1.163 14 A HN 0.783 nan 8.150 nan 0.000 0.510 15 V N 0.692 120.605 119.914 -0.002 0.000 0.680 15 V HA -0.357 3.763 4.120 0.000 0.000 0.092 15 V C 1.386 177.479 176.094 -0.002 0.000 0.951 15 V CA 2.426 64.725 62.300 -0.002 0.000 3.133 15 V CB -2.151 29.671 31.823 -0.002 0.000 0.288 15 V HN 1.321 nan 8.190 nan 0.000 0.247 16 T N 0.630 115.183 114.554 -0.002 0.000 2.948 16 T HA 0.685 5.035 4.350 0.000 0.000 0.285 16 T C -0.505 174.193 174.700 -0.002 0.000 1.019 16 T CA -0.193 61.906 62.100 -0.002 0.000 1.013 16 T CB 2.148 71.014 68.868 -0.002 0.000 1.117 16 T HN 1.004 nan 8.240 nan 0.000 0.533 17 K N -0.109 120.289 120.400 -0.002 0.000 2.416 17 K HA 0.678 4.998 4.320 0.000 0.000 0.244 17 K C -0.816 175.782 176.600 -0.003 0.000 1.044 17 K CA -0.912 55.373 56.287 -0.003 0.000 0.972 17 K CB 0.766 33.264 32.500 -0.003 0.000 1.286 17 K HN 0.519 nan 8.250 nan 0.000 0.500 18 T N 1.038 115.590 114.554 -0.003 0.000 2.807 18 T HA 0.111 4.461 4.350 0.000 0.000 0.279 18 T C -0.475 174.223 174.700 -0.003 0.000 0.993 18 T CA -0.462 61.636 62.100 -0.003 0.000 0.970 18 T CB 1.457 70.323 68.868 -0.003 0.000 0.950 18 T HN 0.629 nan 8.240 nan 0.000 0.441 19 Q N 2.691 122.489 119.800 -0.003 0.000 2.341 19 Q HA 0.276 4.616 4.340 0.000 0.000 0.325 19 Q C 0.207 176.205 176.000 -0.004 0.000 0.920 19 Q CA -0.069 55.732 55.803 -0.003 0.000 1.065 19 Q CB -0.396 28.340 28.738 -0.003 0.000 1.218 19 Q HN 0.793 nan 8.270 nan 0.000 0.434 20 K N -2.823 117.574 120.400 -0.004 0.000 2.025 20 K HA 0.204 4.524 4.320 0.000 0.000 0.277 20 K C 0.051 176.648 176.600 -0.005 0.000 0.566 20 K CA -0.717 55.567 56.287 -0.004 0.000 0.450 20 K CB 0.227 32.725 32.500 -0.004 0.000 1.549 20 K HN -0.124 nan 8.250 nan 0.000 0.497 21 K N 0.781 121.178 120.400 -0.005 0.000 2.476 21 K HA -0.320 4.000 4.320 0.000 0.000 0.202 21 K C 1.192 177.789 176.600 -0.005 0.000 0.677 21 K CA 2.578 58.862 56.287 -0.005 0.000 0.906 21 K CB -1.161 31.337 32.500 -0.004 0.000 0.389 21 K HN 0.539 nan 8.250 nan 0.000 0.993 22 D N -0.014 120.383 120.400 -0.005 0.000 2.292 22 D HA -0.143 4.497 4.640 0.000 0.000 0.205 22 D C 1.793 178.090 176.300 -0.005 0.000 0.994 22 D CA 1.400 55.397 54.000 -0.005 0.000 0.897 22 D CB -0.835 39.962 40.800 -0.004 0.000 0.907 22 D HN 0.595 nan 8.370 nan 0.000 0.467 23 G N 0.178 108.975 108.800 -0.005 0.000 2.553 23 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 23 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 23 G C 1.074 175.970 174.900 -0.007 0.000 1.195 23 G CA 1.200 46.296 45.100 -0.006 0.000 0.779 23 G HN 0.390 nan 8.290 nan 0.000 0.577 24 K N -0.903 119.493 120.400 -0.007 0.000 3.460 24 K HA 0.062 4.382 4.320 0.000 0.000 0.151 24 K C 0.585 177.180 176.600 -0.009 0.000 1.214 24 K CA 0.148 56.430 56.287 -0.008 0.000 0.746 24 K CB -0.043 32.451 32.500 -0.009 0.000 0.933 24 K HN 0.332 nan 8.250 nan 0.000 0.424 25 K N -0.683 119.712 120.400 -0.008 0.000 2.402 25 K HA 0.197 4.517 4.320 0.000 0.000 0.203 25 K C 1.371 177.966 176.600 -0.009 0.000 1.077 25 K CA -0.295 55.987 56.287 -0.009 0.000 1.051 25 K CB 0.227 32.722 32.500 -0.008 0.000 0.907 25 K HN 0.136 nan 8.250 nan 0.000 0.554 26 R N 1.582 122.078 120.500 -0.008 0.000 2.221 26 R HA -0.000 4.340 4.340 0.000 0.000 0.215 26 R C 0.907 177.202 176.300 -0.008 0.000 1.092 26 R CA 1.507 57.603 56.100 -0.007 0.000 0.858 26 R CB -0.099 30.197 30.300 -0.006 0.000 0.791 26 R HN 0.031 nan 8.270 nan 0.000 0.442 27 R N 1.598 122.093 120.500 -0.008 0.000 2.362 27 R HA -0.055 4.285 4.340 0.000 0.000 0.204 27 R C 1.046 177.340 176.300 -0.010 0.000 1.088 27 R CA 0.395 56.490 56.100 -0.009 0.000 1.121 27 R CB -0.448 29.848 30.300 -0.008 0.000 0.954 27 R HN 0.367 nan 8.270 nan 0.000 0.478 28 K N 1.085 121.479 120.400 -0.011 0.000 2.504 28 K HA 0.032 4.352 4.320 0.000 0.000 0.199 28 K C -0.451 176.140 176.600 -0.014 0.000 1.028 28 K CA 0.112 56.392 56.287 -0.013 0.000 1.164 28 K CB 0.226 32.718 32.500 -0.013 0.000 0.877 28 K HN -0.120 nan 8.250 nan 0.000 0.508 29 T N 2.789 117.335 114.554 -0.013 0.000 2.695 29 T HA -0.022 4.328 4.350 0.000 0.000 0.264 29 T C 0.037 174.726 174.700 -0.018 0.000 0.993 29 T CA 0.454 62.546 62.100 -0.014 0.000 1.248 29 T CB -0.249 68.612 68.868 -0.013 0.000 0.946 29 T HN 0.263 nan 8.240 nan 0.000 0.526 30 R N 2.963 123.451 120.500 -0.020 0.000 2.504 30 R HA 0.032 4.372 4.340 0.000 0.000 0.291 30 R C 0.339 176.621 176.300 -0.030 0.000 0.974 30 R CA 0.291 56.376 56.100 -0.025 0.000 1.077 30 R CB 0.201 30.485 30.300 -0.027 0.000 0.926 30 R HN 0.278 nan 8.270 nan 0.000 0.407 31 K N 3.809 124.190 120.400 -0.031 0.000 2.527 31 K HA 0.074 4.394 4.320 0.000 0.000 0.240 31 K C -0.636 175.938 176.600 -0.044 0.000 0.989 31 K CA -0.463 55.803 56.287 -0.034 0.000 0.985 31 K CB 0.608 33.093 32.500 -0.025 0.000 1.221 31 K HN 0.525 nan 8.250 nan 0.000 0.458 32 E N 1.661 121.823 120.200 -0.063 0.000 2.345 32 E HA 0.512 4.862 4.350 0.000 0.000 0.259 32 E C -0.510 176.027 176.600 -0.104 0.000 1.117 32 E CA -0.806 55.544 56.400 -0.083 0.000 0.913 32 E CB 1.205 30.841 29.700 -0.107 0.000 1.057 32 E HN 0.462 nan 8.360 nan 0.000 0.432 33 S N 0.422 116.056 115.700 -0.109 0.000 2.643 33 S HA 0.215 4.685 4.470 0.000 0.000 0.270 33 S C -0.670 173.892 174.600 -0.063 0.000 1.166 33 S CA -0.867 57.279 58.200 -0.089 0.000 0.815 33 S CB 0.174 63.383 63.200 0.013 0.000 1.139 33 S HN 0.576 nan 8.310 nan 0.000 0.472 34 Y N 0.751 121.132 120.300 0.136 0.000 2.461 34 Y HA 0.417 4.967 4.550 0.000 0.000 0.277 34 Y C 2.437 178.460 175.900 0.205 0.000 1.182 34 Y CA 0.197 58.457 58.100 0.266 0.000 1.276 34 Y CB -0.425 38.150 38.460 0.191 0.000 1.087 34 Y HN 0.862 nan 8.280 nan 0.000 0.519 35 A N 1.397 124.344 122.820 0.212 0.000 1.884 35 A HA -0.269 4.051 4.320 0.000 0.000 0.219 35 A C 2.175 179.807 177.584 0.080 0.000 1.197 35 A CA 2.392 54.510 52.037 0.135 0.000 0.637 35 A CB -1.105 17.934 19.000 0.064 0.000 0.827 35 A HN 0.668 nan 8.150 nan 0.000 0.450 36 I N -4.079 116.426 120.570 -0.108 0.000 2.493 36 I HA -0.185 3.985 4.170 0.000 0.000 0.254 36 I C 2.166 178.175 176.117 -0.179 0.000 1.160 36 I CA 1.511 62.682 61.300 -0.214 0.000 1.445 36 I CB -0.518 37.239 38.000 -0.405 0.000 1.086 36 I HN 0.364 nan 8.210 nan 0.000 0.433 37 Y N 1.163 121.558 120.300 0.158 0.000 2.314 37 Y HA 0.022 4.572 4.550 0.000 0.000 0.294 37 Y C 2.713 178.708 175.900 0.158 0.000 1.119 37 Y CA 0.876 59.072 58.100 0.159 0.000 1.179 37 Y CB -0.680 37.891 38.460 0.185 0.000 1.025 37 Y HN -0.084 nan 8.280 nan 0.000 0.541 38 V N -0.509 119.588 119.914 0.306 0.000 2.407 38 V HA -0.334 3.786 4.120 0.000 0.000 0.248 38 V C 1.998 178.183 176.094 0.151 0.000 1.055 38 V CA 1.932 64.357 62.300 0.208 0.000 1.049 38 V CB -0.808 31.134 31.823 0.199 0.000 0.662 38 V HN 0.442 nan 8.190 nan 0.000 0.455 39 Y N 1.036 121.377 120.300 0.067 0.000 2.181 39 Y HA -0.249 4.301 4.550 0.000 0.000 0.288 39 Y C 2.530 178.455 175.900 0.040 0.000 1.146 39 Y CA 1.923 60.045 58.100 0.037 0.000 1.164 39 Y CB -0.115 38.347 38.460 0.004 0.000 0.982 39 Y HN 0.165 nan 8.280 nan 0.000 0.515 40 K N -0.912 119.600 120.400 0.186 0.000 2.097 40 K HA -0.151 4.169 4.320 0.000 0.000 0.206 40 K C 1.931 178.557 176.600 0.043 0.000 1.049 40 K CA 1.574 57.935 56.287 0.123 0.000 0.933 40 K CB -0.346 32.245 32.500 0.152 0.000 0.717 40 K HN 0.181 nan 8.250 nan 0.000 0.442 41 V N 1.462 121.407 119.914 0.052 0.000 2.453 41 V HA -0.195 3.925 4.120 0.000 0.000 0.247 41 V C 2.083 178.154 176.094 -0.039 0.000 1.048 41 V CA 1.154 63.467 62.300 0.021 0.000 1.049 41 V CB -0.303 31.549 31.823 0.049 0.000 0.672 41 V HN 0.264 nan 8.190 nan 0.000 0.457 42 L N 0.224 121.397 121.223 -0.082 0.000 2.083 42 L HA -0.124 4.216 4.340 0.000 0.000 0.209 42 L C 2.369 179.160 176.870 -0.131 0.000 1.083 42 L CA 1.929 56.697 54.840 -0.119 0.000 0.752 42 L CB -0.694 41.236 42.059 -0.215 0.000 0.899 42 L HN 0.133 nan 8.230 nan 0.000 0.433 43 K N -0.339 119.962 120.400 -0.166 0.000 2.097 43 K HA -0.118 4.202 4.320 0.000 0.000 0.205 43 K C 2.047 178.613 176.600 -0.057 0.000 1.050 43 K CA 1.487 57.710 56.287 -0.107 0.000 0.938 43 K CB -0.338 32.118 32.500 -0.073 0.000 0.718 43 K HN 0.587 nan 8.250 nan 0.000 0.442 44 Q N 0.528 120.297 119.800 -0.051 0.000 2.172 44 Q HA -0.078 4.262 4.340 0.000 0.000 0.200 44 Q C 2.147 178.092 176.000 -0.092 0.000 0.964 44 Q CA 1.459 57.234 55.803 -0.047 0.000 0.855 44 Q CB -0.029 28.693 28.738 -0.026 0.000 0.918 44 Q HN 0.280 nan 8.270 nan 0.000 0.444 45 V N -3.088 116.740 119.914 -0.144 0.000 2.825 45 V HA 0.050 4.170 4.120 0.000 0.000 0.246 45 V C 0.576 176.377 176.094 -0.488 0.000 1.068 45 V CA 0.783 62.899 62.300 -0.306 0.000 1.088 45 V CB 0.177 31.794 31.823 -0.344 0.000 0.733 45 V HN 0.248 nan 8.190 nan 0.000 0.468 46 H N 0.141 119.178 119.070 -0.056 0.000 2.490 46 H HA 0.385 4.941 4.556 0.000 0.000 0.230 46 H C -2.345 172.944 175.328 -0.064 0.000 1.417 46 H CA -1.783 54.231 56.048 -0.055 0.000 1.449 46 H CB 1.262 30.988 29.762 -0.060 0.000 1.649 46 H HN 0.256 nan 8.280 nan 0.000 0.519 47 P HA -0.175 nan 4.420 nan 0.000 0.218 47 P C 0.668 177.977 177.300 0.016 0.000 1.150 47 P CA 1.517 64.625 63.100 0.013 0.000 0.841 47 P CB 0.433 32.141 31.700 0.014 0.000 0.784 48 D N -2.196 118.222 120.400 0.029 0.000 2.463 48 D HA 0.089 4.729 4.640 0.000 0.000 0.224 48 D C 0.033 176.332 176.300 -0.001 0.000 1.174 48 D CA 0.445 54.454 54.000 0.015 0.000 0.829 48 D CB 0.129 40.938 40.800 0.014 0.000 0.993 48 D HN 0.142 nan 8.370 nan 0.000 0.497 49 T N 0.073 114.622 114.554 -0.008 0.000 2.823 49 T HA 0.585 4.935 4.350 0.000 0.000 0.279 49 T C 0.555 175.228 174.700 -0.045 0.000 0.998 49 T CA -0.657 61.420 62.100 -0.038 0.000 0.994 49 T CB 2.419 71.245 68.868 -0.070 0.000 0.960 49 T HN 0.030 nan 8.240 nan 0.000 0.448 50 G N 0.971 109.758 108.800 -0.022 0.000 2.671 50 G HA2 0.822 4.782 3.960 0.000 0.000 0.275 50 G HA3 0.822 4.782 3.960 0.000 0.000 0.275 50 G C -1.252 173.652 174.900 0.007 0.000 1.368 50 G CA -0.691 44.416 45.100 0.012 0.000 1.044 50 G HN 0.796 nan 8.290 nan 0.000 0.543 51 I N -0.087 120.519 120.570 0.060 0.000 2.710 51 I HA 0.350 4.520 4.170 0.000 0.000 0.290 51 I C 0.259 176.420 176.117 0.072 0.000 1.318 51 I CA -0.706 60.625 61.300 0.051 0.000 1.045 51 I CB 1.982 40.013 38.000 0.053 0.000 1.307 51 I HN 0.732 nan 8.210 nan 0.000 0.424 52 S N 4.187 119.914 115.700 0.045 0.000 2.608 52 S HA 0.223 4.693 4.470 0.000 0.000 0.261 52 S C 0.924 175.553 174.600 0.047 0.000 1.314 52 S CA 0.032 58.256 58.200 0.040 0.000 0.992 52 S CB 1.602 64.817 63.200 0.024 0.000 0.935 52 S HN 0.690 nan 8.310 nan 0.000 0.564 53 S N 1.199 116.922 115.700 0.038 0.000 2.368 53 S HA -0.075 4.395 4.470 0.000 0.000 0.224 53 S C 1.840 176.462 174.600 0.037 0.000 1.029 53 S CA 1.269 59.492 58.200 0.037 0.000 0.988 53 S CB -0.443 62.772 63.200 0.024 0.000 0.838 53 S HN 0.740 nan 8.310 nan 0.000 0.462 54 K N 1.319 121.737 120.400 0.030 0.000 2.057 54 K HA -0.016 4.304 4.320 0.000 0.000 0.207 54 K C 2.337 178.957 176.600 0.033 0.000 1.049 54 K CA 1.227 57.531 56.287 0.028 0.000 0.931 54 K CB -0.291 32.221 32.500 0.020 0.000 0.714 54 K HN 0.327 nan 8.250 nan 0.000 0.440 55 A N 0.986 123.825 122.820 0.031 0.000 1.930 55 A HA -0.164 4.156 4.320 0.000 0.000 0.217 55 A C 2.087 179.700 177.584 0.047 0.000 1.175 55 A CA 1.384 53.439 52.037 0.030 0.000 0.627 55 A CB -0.367 18.645 19.000 0.020 0.000 0.815 55 A HN 0.250 nan 8.150 nan 0.000 0.443 56 M N -0.245 119.393 119.600 0.062 0.000 2.229 56 M HA -0.046 4.434 4.480 0.000 0.000 0.264 56 M C 2.161 178.515 176.300 0.091 0.000 1.063 56 M CA 2.018 57.370 55.300 0.086 0.000 1.114 56 M CB -0.592 32.066 32.600 0.097 0.000 1.387 56 M HN 0.329 nan 8.290 nan 0.000 0.420 57 S N -0.114 115.629 115.700 0.073 0.000 2.383 57 S HA -0.054 4.416 4.470 0.000 0.000 0.227 57 S C 1.831 176.482 174.600 0.085 0.000 1.026 57 S CA 1.124 59.368 58.200 0.074 0.000 0.981 57 S CB -0.347 62.886 63.200 0.054 0.000 0.818 57 S HN 0.519 nan 8.310 nan 0.000 0.472 58 I N 1.912 122.526 120.570 0.073 0.000 2.179 58 I HA -0.138 4.033 4.170 0.000 0.000 0.242 58 I C 2.368 178.558 176.117 0.121 0.000 1.088 58 I CA 1.338 62.685 61.300 0.078 0.000 1.357 58 I CB -1.255 36.771 38.000 0.043 0.000 1.051 58 I HN 0.384 nan 8.210 nan 0.000 0.409 59 M N 0.164 119.833 119.600 0.115 0.000 2.117 59 M HA -0.212 4.268 4.480 0.000 0.000 0.262 59 M C 2.058 178.488 176.300 0.217 0.000 1.065 59 M CA 1.527 56.928 55.300 0.168 0.000 1.114 59 M CB -1.811 30.868 32.600 0.131 0.000 1.361 59 M HN 0.284 nan 8.290 nan 0.000 0.408 60 N N 0.423 119.233 118.700 0.183 0.000 2.084 60 N HA -0.103 4.637 4.740 0.000 0.000 0.190 60 N C 1.617 177.233 175.510 0.177 0.000 1.030 60 N CA 1.893 55.068 53.050 0.209 0.000 0.849 60 N CB -0.066 38.529 38.487 0.180 0.000 1.012 60 N HN 0.195 nan 8.380 nan 0.000 0.423 61 S N -0.378 115.413 115.700 0.151 0.000 2.370 61 S HA -0.116 4.354 4.470 0.000 0.000 0.226 61 S C 1.602 176.284 174.600 0.137 0.000 1.033 61 S CA 0.985 59.261 58.200 0.127 0.000 1.011 61 S CB -0.582 62.687 63.200 0.115 0.000 0.852 61 S HN 0.483 nan 8.310 nan 0.000 0.457 62 F N 2.648 122.614 119.950 0.027 0.000 2.069 62 F HA -0.159 4.368 4.527 0.000 0.000 0.298 62 F C 2.141 177.930 175.800 -0.018 0.000 1.113 62 F CA 1.242 59.245 58.000 0.006 0.000 1.214 62 F CB -0.755 38.244 39.000 -0.002 0.000 0.978 62 F HN -0.020 nan 8.300 nan 0.000 0.474 63 V N 0.949 120.744 119.914 -0.198 0.000 2.343 63 V HA -0.306 3.814 4.120 0.000 0.000 0.247 63 V C 2.298 178.207 176.094 -0.307 0.000 1.051 63 V CA 2.078 64.104 62.300 -0.456 0.000 1.036 63 V CB -0.897 30.564 31.823 -0.602 0.000 0.654 63 V HN 0.386 nan 8.190 nan 0.000 0.451 64 N N 0.197 118.846 118.700 -0.084 0.000 2.166 64 N HA -0.178 4.562 4.740 0.000 0.000 0.186 64 N C 1.692 177.225 175.510 0.039 0.000 1.019 64 N CA 1.768 54.846 53.050 0.047 0.000 0.856 64 N CB -0.341 38.202 38.487 0.094 0.000 0.993 64 N HN 0.570 nan 8.380 nan 0.000 0.426 65 D N 0.542 120.919 120.400 -0.038 0.000 2.084 65 D HA -0.071 4.569 4.640 0.000 0.000 0.196 65 D C 1.933 178.177 176.300 -0.093 0.000 0.985 65 D CA 0.693 54.670 54.000 -0.038 0.000 0.826 65 D CB -0.059 40.726 40.800 -0.026 0.000 0.978 65 D HN -0.075 nan 8.370 nan 0.000 0.456 66 V N 0.424 120.180 119.914 -0.263 0.000 2.407 66 V HA -0.175 3.945 4.120 0.000 0.000 0.248 66 V C 2.237 178.243 176.094 -0.147 0.000 1.055 66 V CA 1.610 63.747 62.300 -0.270 0.000 1.049 66 V CB -0.769 30.748 31.823 -0.510 0.000 0.662 66 V HN 0.240 nan 8.190 nan 0.000 0.455 67 F N 1.365 121.183 119.950 -0.219 0.000 2.069 67 F HA -0.208 4.319 4.527 0.000 0.000 0.298 67 F C 2.422 178.171 175.800 -0.086 0.000 1.113 67 F CA 2.252 60.172 58.000 -0.134 0.000 1.214 67 F CB -0.166 38.782 39.000 -0.085 0.000 0.978 67 F HN 0.182 nan 8.300 nan 0.000 0.474 68 E N 0.016 120.334 120.200 0.198 0.000 2.051 68 E HA -0.229 4.121 4.350 0.000 0.000 0.192 68 E C 2.308 178.878 176.600 -0.050 0.000 0.991 68 E CA 1.424 57.884 56.400 0.100 0.000 0.799 68 E CB -0.210 29.565 29.700 0.125 0.000 0.748 68 E HN 0.461 nan 8.360 nan 0.000 0.449 69 R N 0.332 120.796 120.500 -0.060 0.000 2.081 69 R HA -0.091 4.249 4.340 0.000 0.000 0.235 69 R C 2.423 178.653 176.300 -0.117 0.000 1.131 69 R CA 1.080 57.137 56.100 -0.072 0.000 0.960 69 R CB -0.313 29.951 30.300 -0.060 0.000 0.856 69 R HN 0.219 nan 8.270 nan 0.000 0.436 70 I N 0.533 120.999 120.570 -0.174 0.000 2.286 70 I HA -0.206 3.964 4.170 0.000 0.000 0.245 70 I C 2.589 178.556 176.117 -0.250 0.000 1.104 70 I CA 1.060 62.239 61.300 -0.201 0.000 1.397 70 I CB -0.321 37.542 38.000 -0.227 0.000 1.072 70 I HN 0.169 nan 8.210 nan 0.000 0.417 71 A N 0.774 123.373 122.820 -0.368 0.000 1.930 71 A HA -0.095 4.225 4.320 0.000 0.000 0.217 71 A C 2.408 179.871 177.584 -0.202 0.000 1.175 71 A CA 1.772 53.592 52.037 -0.361 0.000 0.627 71 A CB -1.328 17.347 19.000 -0.543 0.000 0.815 71 A HN 0.453 nan 8.150 nan 0.000 0.443 72 G N -0.573 108.139 108.800 -0.147 0.000 2.402 72 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 72 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 72 G C 1.463 176.300 174.900 -0.104 0.000 1.162 72 G CA 1.244 46.290 45.100 -0.091 0.000 0.777 72 G HN 0.553 nan 8.290 nan 0.000 0.539 73 E N 0.657 120.793 120.200 -0.107 0.000 2.106 73 E HA 0.061 4.411 4.350 0.000 0.000 0.192 73 E C 2.693 179.214 176.600 -0.132 0.000 0.984 73 E CA 1.263 57.605 56.400 -0.098 0.000 0.806 73 E CB -0.382 29.273 29.700 -0.074 0.000 0.750 73 E HN 0.302 nan 8.360 nan 0.000 0.458 74 A N -0.178 122.553 122.820 -0.149 0.000 1.898 74 A HA -0.165 4.155 4.320 0.000 0.000 0.216 74 A C 2.364 179.831 177.584 -0.195 0.000 1.181 74 A CA 1.782 53.723 52.037 -0.159 0.000 0.620 74 A CB -0.966 17.933 19.000 -0.168 0.000 0.819 74 A HN 0.313 nan 8.150 nan 0.000 0.442 75 S N -0.407 115.175 115.700 -0.198 0.000 2.353 75 S HA -0.223 4.247 4.470 0.000 0.000 0.222 75 S C 2.216 176.646 174.600 -0.283 0.000 1.035 75 S CA 1.700 59.758 58.200 -0.237 0.000 1.025 75 S CB -0.327 62.797 63.200 -0.127 0.000 0.902 75 S HN 0.635 nan 8.310 nan 0.000 0.440 76 R N 0.368 120.704 120.500 -0.274 0.000 2.081 76 R HA 0.026 4.366 4.340 0.000 0.000 0.235 76 R C 2.464 178.251 176.300 -0.855 0.000 1.131 76 R CA 1.441 57.196 56.100 -0.575 0.000 0.960 76 R CB -0.606 29.359 30.300 -0.557 0.000 0.856 76 R HN 0.390 nan 8.270 nan 0.000 0.436 77 L N 0.355 121.314 121.223 -0.439 0.000 1.990 77 L HA -0.250 4.091 4.340 0.000 0.000 0.213 77 L C 2.615 179.404 176.870 -0.136 0.000 1.072 77 L CA 1.588 56.312 54.840 -0.194 0.000 0.755 77 L CB -0.544 41.461 42.059 -0.090 0.000 0.889 77 L HN 0.307 nan 8.230 nan 0.000 0.432 78 A N -1.133 121.569 122.820 -0.196 0.000 1.902 78 A HA -0.263 4.057 4.320 0.000 0.000 0.217 78 A C 1.898 179.405 177.584 -0.128 0.000 1.181 78 A CA 1.704 53.639 52.037 -0.170 0.000 0.623 78 A CB -0.916 17.933 19.000 -0.253 0.000 0.818 78 A HN 0.529 nan 8.150 nan 0.000 0.443 79 H N -2.408 116.581 119.070 -0.134 0.000 2.321 79 H HA -0.158 4.398 4.556 0.000 0.000 0.300 79 H C 1.963 177.323 175.328 0.055 0.000 1.087 79 H CA 1.837 57.841 56.048 -0.073 0.000 1.319 79 H CB -0.166 29.519 29.762 -0.129 0.000 1.379 79 H HN 0.568 nan 8.280 nan 0.000 0.501 80 Y N 0.621 120.991 120.300 0.115 0.000 2.207 80 Y HA -0.176 4.374 4.550 0.000 0.000 0.287 80 Y C 1.878 177.800 175.900 0.036 0.000 1.156 80 Y CA 0.859 58.993 58.100 0.057 0.000 1.182 80 Y CB -0.408 38.072 38.460 0.034 0.000 0.979 80 Y HN 0.322 nan 8.280 nan 0.000 0.521 81 N N 0.339 119.148 118.700 0.182 0.000 2.322 81 N HA -0.013 4.727 4.740 0.000 0.000 0.194 81 N C -0.233 175.318 175.510 0.069 0.000 1.126 81 N CA 0.203 53.312 53.050 0.099 0.000 0.845 81 N CB 0.035 38.560 38.487 0.063 0.000 0.976 81 N HN 0.266 nan 8.380 nan 0.000 0.475 82 K N 0.737 121.189 120.400 0.088 0.000 3.244 82 K HA -0.163 4.157 4.320 0.000 0.000 0.270 82 K C -0.746 175.877 176.600 0.038 0.000 1.016 82 K CA 0.575 56.905 56.287 0.071 0.000 0.754 82 K CB -0.688 31.846 32.500 0.057 0.000 1.326 82 K HN 0.094 nan 8.250 nan 0.000 0.465 83 R N 0.052 120.560 120.500 0.013 0.000 2.599 83 R HA 0.215 4.555 4.340 0.000 0.000 0.295 83 R C 0.956 177.228 176.300 -0.048 0.000 0.963 83 R CA -0.506 55.583 56.100 -0.018 0.000 0.883 83 R CB 1.604 31.883 30.300 -0.034 0.000 1.171 83 R HN 0.260 nan 8.270 nan 0.000 0.450 84 S N -0.699 114.980 115.700 -0.034 0.000 2.575 84 S HA 0.088 4.558 4.470 0.000 0.000 0.215 84 S C 0.333 174.892 174.600 -0.068 0.000 0.966 84 S CA -0.116 58.057 58.200 -0.046 0.000 0.911 84 S CB 0.236 63.430 63.200 -0.010 0.000 0.780 84 S HN 0.435 nan 8.310 nan 0.000 0.514 85 T N 2.463 116.975 114.554 -0.070 0.000 2.807 85 T HA 0.557 4.907 4.350 0.000 0.000 0.279 85 T C -0.511 174.136 174.700 -0.088 0.000 0.993 85 T CA -0.484 61.576 62.100 -0.067 0.000 0.970 85 T CB 1.427 70.270 68.868 -0.042 0.000 0.950 85 T HN 0.206 nan 8.240 nan 0.000 0.441 86 I N 3.988 124.502 120.570 -0.093 0.000 2.297 86 I HA 0.310 4.480 4.170 0.000 0.000 0.291 86 I C 1.086 177.157 176.117 -0.078 0.000 1.033 86 I CA -0.368 60.870 61.300 -0.103 0.000 1.253 86 I CB 1.036 38.964 38.000 -0.121 0.000 1.396 86 I HN 0.733 nan 8.210 nan 0.000 0.476 87 T N 0.742 115.254 114.554 -0.070 0.000 2.919 87 T HA 0.234 4.584 4.350 0.000 0.000 0.282 87 T C 1.255 175.917 174.700 -0.062 0.000 1.020 87 T CA -0.117 61.950 62.100 -0.055 0.000 0.994 87 T CB 1.520 70.364 68.868 -0.040 0.000 1.180 87 T HN 0.531 nan 8.240 nan 0.000 0.566 88 S N -0.168 115.500 115.700 -0.053 0.000 2.419 88 S HA -0.159 4.311 4.470 0.000 0.000 0.233 88 S C 2.051 176.621 174.600 -0.050 0.000 1.016 88 S CA 0.864 59.030 58.200 -0.057 0.000 0.974 88 S CB -0.716 62.456 63.200 -0.047 0.000 0.786 88 S HN 0.775 nan 8.310 nan 0.000 0.492 89 R N 1.210 121.685 120.500 -0.041 0.000 2.096 89 R HA -0.076 4.264 4.340 0.000 0.000 0.235 89 R C 2.021 178.295 176.300 -0.044 0.000 1.127 89 R CA 1.653 57.732 56.100 -0.036 0.000 0.968 89 R CB -0.205 30.079 30.300 -0.027 0.000 0.861 89 R HN 0.388 nan 8.270 nan 0.000 0.440 90 E N 0.148 120.313 120.200 -0.057 0.000 2.107 90 E HA -0.109 4.241 4.350 0.000 0.000 0.191 90 E C 1.741 178.293 176.600 -0.081 0.000 0.982 90 E CA 0.788 57.146 56.400 -0.070 0.000 0.809 90 E CB -0.005 29.640 29.700 -0.091 0.000 0.756 90 E HN 0.280 nan 8.360 nan 0.000 0.459 91 I N 0.759 121.276 120.570 -0.087 0.000 2.252 91 I HA -0.244 3.926 4.170 0.000 0.000 0.245 91 I C 2.418 178.489 176.117 -0.077 0.000 1.102 91 I CA 1.338 62.578 61.300 -0.100 0.000 1.385 91 I CB -1.061 36.876 38.000 -0.105 0.000 1.064 91 I HN 0.250 nan 8.210 nan 0.000 0.414 92 Q N 0.732 120.497 119.800 -0.059 0.000 2.020 92 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 92 Q C 2.141 178.119 176.000 -0.037 0.000 0.982 92 Q CA 2.650 58.426 55.803 -0.043 0.000 0.838 92 Q CB -0.025 28.693 28.738 -0.034 0.000 0.899 92 Q HN 0.386 nan 8.270 nan 0.000 0.423 93 T N 0.607 115.141 114.554 -0.034 0.000 2.788 93 T HA -0.121 4.229 4.350 0.000 0.000 0.268 93 T C 1.745 176.428 174.700 -0.028 0.000 1.044 93 T CA 1.146 63.231 62.100 -0.024 0.000 1.139 93 T CB -0.391 68.466 68.868 -0.018 0.000 0.867 93 T HN 0.487 nan 8.240 nan 0.000 0.454 94 A N 0.854 123.646 122.820 -0.047 0.000 1.902 94 A HA -0.028 4.292 4.320 0.000 0.000 0.217 94 A C 2.571 180.126 177.584 -0.048 0.000 1.181 94 A CA 1.160 53.164 52.037 -0.054 0.000 0.623 94 A CB -0.963 17.984 19.000 -0.089 0.000 0.818 94 A HN 0.352 nan 8.150 nan 0.000 0.443 95 V N -0.084 119.800 119.914 -0.050 0.000 2.343 95 V HA -0.264 3.856 4.120 0.000 0.000 0.247 95 V C 2.649 178.731 176.094 -0.020 0.000 1.051 95 V CA 2.271 64.547 62.300 -0.039 0.000 1.036 95 V CB -0.738 31.062 31.823 -0.037 0.000 0.654 95 V HN 0.529 nan 8.190 nan 0.000 0.451 96 R N -0.713 119.777 120.500 -0.016 0.000 2.120 96 R HA -0.068 4.272 4.340 0.000 0.000 0.234 96 R C 2.218 178.517 176.300 -0.002 0.000 1.123 96 R CA 1.246 57.342 56.100 -0.006 0.000 0.975 96 R CB -0.258 30.038 30.300 -0.007 0.000 0.866 96 R HN 0.437 nan 8.270 nan 0.000 0.446 97 L N -0.164 121.057 121.223 -0.004 0.000 2.131 97 L HA -0.116 4.225 4.340 0.000 0.000 0.206 97 L C 2.209 179.081 176.870 0.002 0.000 1.087 97 L CA 0.589 55.431 54.840 0.003 0.000 0.767 97 L CB -0.154 41.909 42.059 0.007 0.000 0.917 97 L HN 0.180 nan 8.230 nan 0.000 0.441 98 L N -0.670 120.549 121.223 -0.007 0.000 2.202 98 L HA 0.114 4.454 4.340 0.000 0.000 0.205 98 L C 0.746 177.619 176.870 0.005 0.000 1.083 98 L CA 0.939 55.776 54.840 -0.006 0.000 0.790 98 L CB 0.250 42.295 42.059 -0.024 0.000 0.942 98 L HN -0.035 nan 8.230 nan 0.000 0.452 99 L N 0.871 122.098 121.223 0.007 0.000 2.334 99 L HA 0.382 4.722 4.340 0.000 0.000 0.277 99 L C -1.998 174.886 176.870 0.025 0.000 1.075 99 L CA -2.111 52.741 54.840 0.021 0.000 0.804 99 L CB 0.315 42.389 42.059 0.025 0.000 1.174 99 L HN -0.058 nan 8.230 nan 0.000 0.438 100 P HA 0.052 nan 4.420 nan 0.000 0.271 100 P C 0.829 178.149 177.300 0.033 0.000 1.218 100 P CA 0.034 63.151 63.100 0.028 0.000 0.780 100 P CB 0.847 32.564 31.700 0.029 0.000 0.901 101 G N 2.308 111.125 108.800 0.029 0.000 3.676 101 G HA2 -0.420 3.540 3.960 0.000 0.000 0.271 101 G HA3 -0.420 3.540 3.960 0.000 0.000 0.271 101 G C 1.454 176.385 174.900 0.053 0.000 0.946 101 G CA 1.628 46.748 45.100 0.033 0.000 0.788 101 G HN 0.551 nan 8.290 nan 0.000 1.315 102 E N -0.188 120.054 120.200 0.070 0.000 2.110 102 E HA -0.038 4.312 4.350 0.000 0.000 0.193 102 E C 2.557 179.269 176.600 0.187 0.000 0.988 102 E CA 0.749 57.229 56.400 0.134 0.000 0.804 102 E CB -0.445 29.323 29.700 0.115 0.000 0.745 102 E HN 0.294 nan 8.360 nan 0.000 0.458 103 L N 0.159 121.443 121.223 0.102 0.000 2.042 103 L HA -0.083 4.257 4.340 0.000 0.000 0.210 103 L C 2.205 179.135 176.870 0.101 0.000 1.076 103 L CA 2.064 56.959 54.840 0.091 0.000 0.749 103 L CB -1.271 40.823 42.059 0.058 0.000 0.893 103 L HN 0.227 nan 8.230 nan 0.000 0.432 104 A N -1.057 121.805 122.820 0.070 0.000 1.902 104 A HA -0.264 4.056 4.320 0.000 0.000 0.217 104 A C 2.440 180.046 177.584 0.036 0.000 1.181 104 A CA 1.894 53.956 52.037 0.043 0.000 0.623 104 A CB -0.498 18.516 19.000 0.024 0.000 0.818 104 A HN 0.410 nan 8.150 nan 0.000 0.443 105 K N -1.055 119.366 120.400 0.034 0.000 2.009 105 K HA -0.219 4.101 4.320 0.000 0.000 0.210 105 K C 2.008 178.552 176.600 -0.092 0.000 1.049 105 K CA 1.738 57.999 56.287 -0.043 0.000 0.929 105 K CB -0.340 32.111 32.500 -0.082 0.000 0.714 105 K HN 0.688 nan 8.250 nan 0.000 0.440 106 H N -0.621 118.449 119.070 0.001 0.000 2.389 106 H HA -0.042 4.514 4.556 0.000 0.000 0.299 106 H C 2.038 177.366 175.328 -0.000 0.000 1.081 106 H CA 1.207 57.256 56.048 0.001 0.000 1.345 106 H CB 0.030 29.794 29.762 0.003 0.000 1.393 106 H HN 0.376 nan 8.280 nan 0.000 0.520 107 A N 0.824 123.712 122.820 0.114 0.000 1.902 107 A HA -0.106 4.214 4.320 0.000 0.000 0.217 107 A C 2.791 180.386 177.584 0.019 0.000 1.181 107 A CA 1.389 53.459 52.037 0.056 0.000 0.623 107 A CB -0.838 18.185 19.000 0.038 0.000 0.818 107 A HN 0.189 nan 8.150 nan 0.000 0.443 108 V N -0.350 119.567 119.914 0.004 0.000 2.343 108 V HA -0.207 3.913 4.120 0.000 0.000 0.247 108 V C 2.843 178.925 176.094 -0.020 0.000 1.051 108 V CA 2.309 64.600 62.300 -0.015 0.000 1.036 108 V CB -0.606 31.203 31.823 -0.023 0.000 0.654 108 V HN 0.687 nan 8.190 nan 0.000 0.451 109 S N -0.796 114.886 115.700 -0.030 0.000 2.382 109 S HA -0.201 4.269 4.470 0.000 0.000 0.228 109 S C 1.986 176.582 174.600 -0.006 0.000 1.027 109 S CA 1.488 59.667 58.200 -0.034 0.000 0.991 109 S CB -0.207 62.948 63.200 -0.075 0.000 0.823 109 S HN 0.623 nan 8.310 nan 0.000 0.469 110 E N 0.547 120.754 120.200 0.012 0.000 2.072 110 E HA 0.008 4.359 4.350 0.000 0.000 0.190 110 E C 2.278 178.881 176.600 0.006 0.000 0.982 110 E CA 1.027 57.438 56.400 0.019 0.000 0.803 110 E CB -1.034 28.686 29.700 0.033 0.000 0.755 110 E HN 0.616 nan 8.360 nan 0.000 0.453 111 G N 0.786 109.584 108.800 -0.004 0.000 2.421 111 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 111 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 111 G C 1.695 176.586 174.900 -0.014 0.000 1.171 111 G CA 1.454 46.544 45.100 -0.017 0.000 0.775 111 G HN 0.231 nan 8.290 nan 0.000 0.543 112 T N 0.290 114.837 114.554 -0.010 0.000 2.788 112 T HA -0.080 4.270 4.350 0.000 0.000 0.268 112 T C 2.187 176.891 174.700 0.006 0.000 1.044 112 T CA 1.522 63.619 62.100 -0.005 0.000 1.139 112 T CB -0.099 68.763 68.868 -0.009 0.000 0.867 112 T HN 0.422 nan 8.240 nan 0.000 0.454 113 K N 1.111 121.516 120.400 0.008 0.000 2.025 113 K HA 0.021 4.341 4.320 0.000 0.000 0.207 113 K C 2.539 179.157 176.600 0.030 0.000 1.049 113 K CA 1.174 57.471 56.287 0.017 0.000 0.933 113 K CB -0.311 32.199 32.500 0.016 0.000 0.714 113 K HN 0.265 nan 8.250 nan 0.000 0.438 114 A N 0.787 123.622 122.820 0.024 0.000 1.933 114 A HA -0.084 4.236 4.320 0.000 0.000 0.218 114 A C 2.191 179.811 177.584 0.059 0.000 1.175 114 A CA 1.524 53.581 52.037 0.034 0.000 0.628 114 A CB -0.502 18.500 19.000 0.003 0.000 0.814 114 A HN 0.189 nan 8.150 nan 0.000 0.444 115 V N -0.483 119.451 119.914 0.034 0.000 2.548 115 V HA -0.174 3.946 4.120 0.000 0.000 0.249 115 V C 2.672 178.837 176.094 0.118 0.000 1.055 115 V CA 2.298 64.636 62.300 0.062 0.000 1.065 115 V CB -1.092 30.741 31.823 0.017 0.000 0.681 115 V HN 0.590 nan 8.190 nan 0.000 0.462 116 T N -0.122 114.476 114.554 0.073 0.000 2.701 116 T HA -0.195 4.155 4.350 0.000 0.000 0.263 116 T C 1.963 176.705 174.700 0.071 0.000 1.040 116 T CA 1.864 64.001 62.100 0.061 0.000 1.147 116 T CB -0.180 68.709 68.868 0.035 0.000 0.865 116 T HN 0.370 nan 8.240 nan 0.000 0.426 117 K N 0.859 121.303 120.400 0.074 0.000 1.987 117 K HA -0.198 4.122 4.320 0.000 0.000 0.216 117 K C 2.025 178.681 176.600 0.093 0.000 1.051 117 K CA 1.772 58.101 56.287 0.070 0.000 0.942 117 K CB -1.124 31.419 32.500 0.071 0.000 0.722 117 K HN 0.372 nan 8.250 nan 0.000 0.444 118 Y N 1.416 121.718 120.300 0.003 0.000 2.096 118 Y HA -0.338 4.212 4.550 0.000 0.000 0.278 118 Y C 2.035 177.935 175.900 0.002 0.000 1.192 118 Y CA 2.750 60.852 58.100 0.003 0.000 1.143 118 Y CB -0.846 37.615 38.460 0.002 0.000 0.963 118 Y HN 0.250 nan 8.280 nan 0.000 0.505 119 T N -0.823 113.782 114.554 0.085 0.000 2.614 119 T HA -0.170 4.180 4.350 0.000 0.000 0.263 119 T C 1.683 176.342 174.700 -0.069 0.000 1.055 119 T CA 1.803 63.897 62.100 -0.011 0.000 1.162 119 T CB -0.600 68.302 68.868 0.057 0.000 0.863 119 T HN 0.270 nan 8.240 nan 0.000 0.414 120 S N 1.460 117.145 115.700 -0.026 0.000 2.981 120 S HA 0.381 4.851 4.470 0.000 0.000 0.235 120 S C 0.407 174.976 174.600 -0.051 0.000 0.983 120 S CA -0.316 57.866 58.200 -0.031 0.000 1.051 120 S CB -0.616 62.579 63.200 -0.009 0.000 0.814 120 S HN 0.551 nan 8.310 nan 0.000 0.518 121 A N 1.441 124.200 122.820 -0.102 0.000 2.318 121 A HA 0.640 4.960 4.320 0.000 0.000 0.324 121 A C 0.267 177.769 177.584 -0.137 0.000 1.170 121 A CA -0.893 51.075 52.037 -0.115 0.000 0.810 121 A CB 0.709 19.624 19.000 -0.143 0.000 1.198 121 A HN 0.236 nan 8.150 nan 0.000 0.484 122 K N 0.000 120.347 120.400 -0.088 0.000 2.780 122 K HA 0.000 4.320 4.320 0.000 0.000 0.191 122 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 122 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543