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 1l24_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NPKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.795 176.300 -0.841 0.000 1.140 1 M CA 0.000 54.787 55.300 -0.855 0.000 0.988 1 M CB 0.000 31.686 32.600 -1.523 0.000 1.302 2 N N 1.997 120.318 118.700 -0.631 0.000 2.774 2 N HA 0.479 5.218 4.740 -0.001 0.000 0.264 2 N C -0.079 175.283 175.510 -0.248 0.000 1.415 2 N CA -0.818 52.057 53.050 -0.291 0.000 0.815 2 N CB 0.483 38.930 38.487 -0.067 0.000 1.514 2 N HN 0.642 nan 8.380 nan 0.000 0.523 3 I N -0.221 120.284 120.570 -0.109 0.000 2.194 3 I HA -0.099 4.071 4.170 -0.001 0.000 0.246 3 I C 1.217 177.140 176.117 -0.323 0.000 1.093 3 I CA 1.507 62.675 61.300 -0.219 0.000 1.355 3 I CB -0.540 37.286 38.000 -0.291 0.000 1.046 3 I HN 0.614 nan 8.210 nan 0.000 0.413 4 F N 0.848 120.693 119.950 -0.175 0.000 2.102 4 F HA -0.177 4.349 4.527 -0.001 0.000 0.298 4 F C 2.510 178.326 175.800 0.027 0.000 1.105 4 F CA 1.848 59.767 58.000 -0.135 0.000 1.239 4 F CB -0.719 38.171 39.000 -0.184 0.000 0.991 4 F HN 0.113 nan 8.300 nan 0.000 0.474 5 E N -0.153 120.099 120.200 0.086 0.000 2.106 5 E HA -0.248 4.101 4.350 -0.001 0.000 0.192 5 E C 2.196 178.733 176.600 -0.105 0.000 0.984 5 E CA 1.198 57.585 56.400 -0.021 0.000 0.806 5 E CB -0.266 29.346 29.700 -0.147 0.000 0.750 5 E HN 0.426 nan 8.360 nan 0.000 0.458 6 M N 0.693 120.148 119.600 -0.243 0.000 2.067 6 M HA -0.195 4.284 4.480 -0.001 0.000 0.260 6 M C 2.120 178.333 176.300 -0.145 0.000 1.069 6 M CA 1.582 56.663 55.300 -0.364 0.000 1.117 6 M CB -0.026 32.325 32.600 -0.414 0.000 1.334 6 M HN 0.126 nan 8.290 nan 0.000 0.407 7 L N -0.291 120.880 121.223 -0.087 0.000 2.141 7 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 7 L C 2.587 179.441 176.870 -0.027 0.000 1.094 7 L CA 0.982 55.783 54.840 -0.065 0.000 0.763 7 L CB -0.595 41.355 42.059 -0.181 0.000 0.908 7 L HN 0.336 nan 8.230 nan 0.000 0.437 8 R N 0.775 121.305 120.500 0.050 0.000 2.115 8 R HA -0.121 4.219 4.340 -0.001 0.000 0.230 8 R C 1.978 178.272 176.300 -0.011 0.000 1.111 8 R CA 1.506 57.584 56.100 -0.037 0.000 0.976 8 R CB -0.429 29.902 30.300 0.053 0.000 0.870 8 R HN 0.280 nan 8.270 nan 0.000 0.445 9 I N 0.291 120.885 120.570 0.041 0.000 2.233 9 I HA -0.214 3.955 4.170 -0.001 0.000 0.243 9 I C 1.426 177.601 176.117 0.097 0.000 1.093 9 I CA 1.436 62.789 61.300 0.088 0.000 1.380 9 I CB -0.243 37.869 38.000 0.187 0.000 1.067 9 I HN 0.174 nan 8.210 nan 0.000 0.413 10 D N 0.442 120.921 120.400 0.133 0.000 2.144 10 D HA -0.140 4.499 4.640 -0.001 0.000 0.200 10 D C 2.059 178.414 176.300 0.092 0.000 0.978 10 D CA 1.128 55.209 54.000 0.134 0.000 0.833 10 D CB -0.042 40.868 40.800 0.185 0.000 0.961 10 D HN 0.313 nan 8.370 nan 0.000 0.470 11 E N -0.138 120.097 120.200 0.057 0.000 2.364 11 E HA 0.230 4.579 4.350 -0.001 0.000 0.196 11 E C 1.327 177.939 176.600 0.019 0.000 0.990 11 E CA 0.472 56.918 56.400 0.076 0.000 0.886 11 E CB 0.748 30.496 29.700 0.080 0.000 0.866 11 E HN 0.199 nan 8.360 nan 0.000 0.493 12 G N 1.484 110.265 108.800 -0.031 0.000 2.782 12 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.228 12 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.228 12 G C -1.055 173.793 174.900 -0.086 0.000 1.372 12 G CA -0.173 44.889 45.100 -0.064 0.000 0.862 12 G HN 0.164 nan 8.290 nan 0.000 0.547 13 L N 0.049 121.218 121.223 -0.089 0.000 2.439 13 L HA 0.855 5.194 4.340 -0.001 0.000 0.270 13 L C -0.146 176.682 176.870 -0.070 0.000 0.972 13 L CA -0.721 54.079 54.840 -0.067 0.000 0.836 13 L CB 1.636 43.662 42.059 -0.055 0.000 1.255 13 L HN 0.783 nan 8.230 nan 0.000 0.404 14 R N 5.762 126.245 120.500 -0.029 0.000 2.532 14 R HA 0.470 4.809 4.340 -0.001 0.000 0.297 14 R C -0.020 176.333 176.300 0.088 0.000 0.984 14 R CA -0.680 55.403 56.100 -0.028 0.000 0.884 14 R CB 1.859 32.029 30.300 -0.216 0.000 1.182 14 R HN 0.719 nan 8.270 nan 0.000 0.442 15 L N 1.224 122.482 121.223 0.059 0.000 2.591 15 L HA 0.170 4.509 4.340 -0.001 0.000 0.228 15 L C 0.532 177.452 176.870 0.083 0.000 1.133 15 L CA 0.501 55.381 54.840 0.067 0.000 0.880 15 L CB -0.149 41.932 42.059 0.037 0.000 1.033 15 L HN 0.327 nan 8.230 nan 0.000 0.450 16 K N 0.723 121.190 120.400 0.112 0.000 2.259 16 K HA 0.445 4.764 4.320 -0.001 0.000 0.249 16 K C -0.201 176.516 176.600 0.196 0.000 0.942 16 K CA -0.612 55.745 56.287 0.116 0.000 0.816 16 K CB 1.459 34.012 32.500 0.087 0.000 1.155 16 K HN -0.137 nan 8.250 nan 0.000 0.428 17 I N 4.977 125.633 120.570 0.143 0.000 2.948 17 I HA -0.063 4.106 4.170 -0.001 0.000 0.303 17 I C -0.100 176.177 176.117 0.266 0.000 1.224 17 I CA 0.683 62.071 61.300 0.147 0.000 1.442 17 I CB -0.169 37.856 38.000 0.043 0.000 1.328 17 I HN 0.674 nan 8.210 nan 0.000 0.578 18 Y N 4.196 124.597 120.300 0.169 0.000 2.689 18 Y HA 0.625 5.174 4.550 -0.001 0.000 0.333 18 Y C -1.259 174.745 175.900 0.173 0.000 1.190 18 Y CA -1.530 56.661 58.100 0.152 0.000 1.063 18 Y CB 1.012 39.526 38.460 0.089 0.000 1.294 18 Y HN 0.262 nan 8.280 nan 0.000 0.466 19 K N 2.149 122.679 120.400 0.218 0.000 2.159 19 K HA 0.224 4.543 4.320 -0.001 0.000 0.266 19 K C -0.944 175.727 176.600 0.119 0.000 0.975 19 K CA -0.849 55.441 56.287 0.004 0.000 0.865 19 K CB 1.242 33.699 32.500 -0.072 0.000 1.087 19 K HN 0.847 nan 8.250 nan 0.000 0.446 20 D N 0.571 120.964 120.400 -0.012 0.000 2.440 20 D HA -0.049 4.590 4.640 -0.001 0.000 0.269 20 D C 1.117 177.441 176.300 0.039 0.000 1.249 20 D CA -0.195 53.864 54.000 0.098 0.000 1.055 20 D CB 0.145 40.981 40.800 0.059 0.000 1.104 20 D HN 0.565 nan 8.370 nan 0.000 0.561 21 T N -2.678 111.907 114.554 0.051 0.000 2.881 21 T HA -0.148 4.201 4.350 -0.001 0.000 0.270 21 T C 1.114 175.763 174.700 -0.085 0.000 1.068 21 T CA 0.963 63.064 62.100 0.001 0.000 1.131 21 T CB -0.276 68.606 68.868 0.024 0.000 0.871 21 T HN 0.427 nan 8.240 nan 0.000 0.479 22 E N 1.052 121.152 120.200 -0.166 0.000 2.489 22 E HA 0.232 4.581 4.350 -0.001 0.000 0.193 22 E C 1.622 177.865 176.600 -0.596 0.000 1.057 22 E CA 0.552 56.729 56.400 -0.373 0.000 0.866 22 E CB -0.007 29.386 29.700 -0.512 0.000 0.916 22 E HN 0.776 nan 8.360 nan 0.000 0.500 23 G N 1.009 109.562 108.800 -0.412 0.000 2.157 23 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.239 23 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.239 23 G C -0.037 174.633 174.900 -0.382 0.000 0.982 23 G CA -0.031 44.849 45.100 -0.368 0.000 0.650 23 G HN 0.309 nan 8.290 nan 0.000 0.527 24 Y N -0.644 119.541 120.300 -0.190 0.000 2.335 24 Y HA 0.559 5.108 4.550 -0.001 0.000 0.323 24 Y C 0.947 176.699 175.900 -0.247 0.000 1.224 24 Y CA -1.363 56.599 58.100 -0.230 0.000 1.241 24 Y CB 0.819 39.208 38.460 -0.118 0.000 1.235 24 Y HN 0.144 nan 8.280 nan 0.000 0.492 25 Y N 1.780 122.128 120.300 0.080 0.000 2.569 25 Y HA 0.137 4.686 4.550 -0.001 0.000 0.332 25 Y C 0.369 176.177 175.900 -0.153 0.000 1.120 25 Y CA 0.156 58.221 58.100 -0.058 0.000 1.416 25 Y CB 0.415 38.863 38.460 -0.021 0.000 1.210 25 Y HN 0.535 nan 8.280 nan 0.000 0.528 26 T N 4.751 119.189 114.554 -0.194 0.000 2.865 26 T HA 0.692 5.041 4.350 -0.001 0.000 0.294 26 T C -1.241 173.225 174.700 -0.390 0.000 1.119 26 T CA -0.745 61.133 62.100 -0.371 0.000 1.007 26 T CB 2.232 70.700 68.868 -0.666 0.000 1.225 26 T HN 0.518 nan 8.240 nan 0.000 0.515 27 I N -0.631 119.890 120.570 -0.082 0.000 3.093 27 I HA 0.561 4.731 4.170 -0.001 0.000 0.308 27 I C 0.584 176.866 176.117 0.274 0.000 1.303 27 I CA 0.332 61.730 61.300 0.164 0.000 0.975 27 I CB 1.614 39.693 38.000 0.130 0.000 1.286 27 I HN 0.915 nan 8.210 nan 0.000 0.459 28 G N 4.389 113.349 108.800 0.266 0.000 2.561 28 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.289 28 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.289 28 G C -0.111 174.881 174.900 0.153 0.000 1.169 28 G CA 0.430 45.633 45.100 0.171 0.000 0.980 28 G HN 0.734 nan 8.290 nan 0.000 0.550 29 I N 2.687 123.297 120.570 0.068 0.000 2.318 29 I HA 0.493 4.662 4.170 -0.001 0.000 0.285 29 I C 1.372 177.590 176.117 0.168 0.000 1.127 29 I CA 0.929 62.182 61.300 -0.080 0.000 1.243 29 I CB 0.407 37.996 38.000 -0.685 0.000 1.498 29 I HN 1.781 nan 8.210 nan 0.000 0.535 30 G N 2.836 111.807 108.800 0.285 0.000 2.225 30 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.267 30 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.267 30 G C 0.202 175.229 174.900 0.211 0.000 1.024 30 G CA 0.057 45.358 45.100 0.335 0.000 0.784 30 G HN 0.734 nan 8.290 nan 0.000 0.507 31 H N -0.343 118.799 119.070 0.120 0.000 3.004 31 H HA 0.504 5.059 4.556 -0.001 0.000 0.267 31 H C 0.726 176.039 175.328 -0.024 0.000 1.165 31 H CA -0.795 55.275 56.048 0.037 0.000 1.450 31 H CB 0.343 30.149 29.762 0.073 0.000 1.488 31 H HN 0.369 nan 8.280 nan 0.000 0.478 32 L N 5.619 126.573 121.223 -0.448 0.000 2.513 32 L HA 0.041 4.380 4.340 -0.001 0.000 0.272 32 L C -0.130 176.558 176.870 -0.302 0.000 1.187 32 L CA 0.528 55.188 54.840 -0.302 0.000 0.895 32 L CB 0.244 42.150 42.059 -0.256 0.000 1.147 32 L HN 0.862 nan 8.230 nan 0.000 0.483 33 L N 3.072 124.235 121.223 -0.100 0.000 2.200 33 L HA 0.252 4.591 4.340 -0.001 0.000 0.200 33 L C 0.804 177.648 176.870 -0.042 0.000 1.072 33 L CA 0.755 55.584 54.840 -0.019 0.000 0.787 33 L CB -0.029 42.058 42.059 0.048 0.000 0.957 33 L HN 0.801 nan 8.230 nan 0.000 0.459 34 T N -1.752 112.779 114.554 -0.038 0.000 2.886 34 T HA 0.202 4.551 4.350 -0.001 0.000 0.330 34 T C -0.416 174.191 174.700 -0.156 0.000 1.488 34 T CA -0.657 61.400 62.100 -0.072 0.000 1.054 34 T CB 1.482 70.352 68.868 0.003 0.000 1.348 34 T HN 0.004 nan 8.240 nan 0.000 0.489 35 K N 1.252 121.464 120.400 -0.313 0.000 2.444 35 K HA 0.177 4.497 4.320 -0.001 0.000 0.193 35 K C 0.976 177.490 176.600 -0.143 0.000 1.024 35 K CA -0.066 55.862 56.287 -0.599 0.000 1.077 35 K CB 0.314 32.330 32.500 -0.807 0.000 0.833 35 K HN 0.495 nan 8.250 nan 0.000 0.517 36 S N 1.947 117.635 115.700 -0.020 0.000 2.564 36 S HA 0.107 4.576 4.470 -0.001 0.000 0.278 36 S C -1.762 172.952 174.600 0.190 0.000 1.333 36 S CA -1.302 56.940 58.200 0.070 0.000 1.048 36 S CB 0.808 64.039 63.200 0.052 0.000 0.900 36 S HN -0.085 nan 8.310 nan 0.000 0.505 37 P HA 0.082 nan 4.420 nan 0.000 0.233 37 P C 0.171 177.659 177.300 0.313 0.000 1.167 37 P CA 0.314 63.534 63.100 0.200 0.000 0.770 37 P CB -0.028 31.740 31.700 0.113 0.000 0.837 38 S N 0.325 116.157 115.700 0.220 0.000 2.465 38 S HA 0.176 4.645 4.470 -0.001 0.000 0.279 38 S C 1.033 175.625 174.600 -0.013 0.000 1.201 38 S CA -0.708 57.566 58.200 0.124 0.000 1.053 38 S CB 0.090 63.319 63.200 0.048 0.000 0.953 38 S HN -0.105 nan 8.310 nan 0.000 0.488 39 L N 5.921 127.062 121.223 -0.137 0.000 2.265 39 L HA 0.016 4.355 4.340 -0.001 0.000 0.215 39 L C 1.767 178.458 176.870 -0.299 0.000 1.117 39 L CA 1.740 56.275 54.840 -0.508 0.000 0.782 39 L CB -0.565 41.317 42.059 -0.294 0.000 0.914 39 L HN 0.656 nan 8.230 nan 0.000 0.441 40 N N 0.117 118.731 118.700 -0.143 0.000 2.171 40 N HA -0.043 4.696 4.740 -0.001 0.000 0.184 40 N C 1.854 177.312 175.510 -0.086 0.000 1.021 40 N CA 1.372 54.366 53.050 -0.094 0.000 0.854 40 N CB -0.279 38.179 38.487 -0.047 0.000 0.994 40 N HN 0.501 nan 8.380 nan 0.000 0.426 41 A N 1.016 123.795 122.820 -0.068 0.000 1.972 41 A HA 0.004 4.323 4.320 -0.001 0.000 0.219 41 A C 2.322 179.864 177.584 -0.069 0.000 1.169 41 A CA 1.819 53.829 52.037 -0.045 0.000 0.635 41 A CB -0.583 18.412 19.000 -0.009 0.000 0.810 41 A HN 0.320 nan 8.150 nan 0.000 0.446 42 A N -0.195 122.535 122.820 -0.149 0.000 1.898 42 A HA -0.108 4.212 4.320 -0.001 0.000 0.216 42 A C 2.082 179.589 177.584 -0.129 0.000 1.181 42 A CA 1.759 53.690 52.037 -0.176 0.000 0.620 42 A CB -0.371 18.353 19.000 -0.460 0.000 0.819 42 A HN 0.498 nan 8.150 nan 0.000 0.442 43 K N -0.289 120.024 120.400 -0.145 0.000 2.211 43 K HA -0.070 4.249 4.320 -0.001 0.000 0.203 43 K C 2.343 178.912 176.600 -0.052 0.000 1.050 43 K CA 1.209 57.442 56.287 -0.089 0.000 0.945 43 K CB -0.112 32.336 32.500 -0.086 0.000 0.732 43 K HN 0.463 nan 8.250 nan 0.000 0.451 44 S N 0.695 116.365 115.700 -0.049 0.000 2.371 44 S HA -0.101 4.368 4.470 -0.001 0.000 0.224 44 S C 1.760 176.349 174.600 -0.018 0.000 1.029 44 S CA 0.920 59.102 58.200 -0.029 0.000 0.978 44 S CB -0.023 63.161 63.200 -0.027 0.000 0.833 44 S HN 0.171 nan 8.310 nan 0.000 0.466 45 E N 1.013 121.203 120.200 -0.017 0.000 2.106 45 E HA -0.088 4.262 4.350 -0.001 0.000 0.192 45 E C 2.057 178.666 176.600 0.015 0.000 0.984 45 E CA 0.795 57.196 56.400 0.002 0.000 0.806 45 E CB -0.579 29.125 29.700 0.007 0.000 0.750 45 E HN 0.488 nan 8.360 nan 0.000 0.458 46 L N 1.879 123.105 121.223 0.005 0.000 2.017 46 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 46 L C 1.539 178.407 176.870 -0.003 0.000 1.073 46 L CA 1.973 56.818 54.840 0.008 0.000 0.745 46 L CB -0.506 41.553 42.059 -0.001 0.000 0.894 46 L HN -0.091 nan 8.230 nan 0.000 0.432 47 D N -0.424 119.971 120.400 -0.008 0.000 2.178 47 D HA -0.215 4.424 4.640 -0.001 0.000 0.201 47 D C 2.120 178.416 176.300 -0.006 0.000 0.980 47 D CA 1.314 55.309 54.000 -0.009 0.000 0.842 47 D CB -0.073 40.721 40.800 -0.011 0.000 0.948 47 D HN 0.453 nan 8.370 nan 0.000 0.472 48 K N 0.720 121.118 120.400 -0.003 0.000 2.057 48 K HA -0.063 4.256 4.320 -0.001 0.000 0.206 48 K C 1.950 178.550 176.600 0.000 0.000 1.050 48 K CA 1.267 57.554 56.287 -0.000 0.000 0.935 48 K CB -0.001 32.501 32.500 0.003 0.000 0.715 48 K HN 0.013 nan 8.250 nan 0.000 0.439 49 A N 0.895 123.715 122.820 0.001 0.000 1.969 49 A HA -0.056 4.263 4.320 -0.001 0.000 0.218 49 A C 1.907 179.472 177.584 -0.031 0.000 1.169 49 A CA 1.051 53.080 52.037 -0.013 0.000 0.635 49 A CB -0.228 18.758 19.000 -0.023 0.000 0.810 49 A HN 0.311 nan 8.150 nan 0.000 0.445 50 I N -1.649 118.906 120.570 -0.025 0.000 3.035 50 I HA 0.140 4.310 4.170 -0.001 0.000 0.271 50 I C 1.757 177.866 176.117 -0.012 0.000 1.190 50 I CA 1.270 62.557 61.300 -0.022 0.000 1.472 50 I CB -1.302 36.687 38.000 -0.019 0.000 1.116 50 I HN 0.503 nan 8.210 nan 0.000 0.443 51 G N 2.868 111.662 108.800 -0.009 0.000 2.149 51 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.235 51 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.235 51 G C 0.376 175.273 174.900 -0.005 0.000 1.018 51 G CA 0.492 45.589 45.100 -0.006 0.000 0.728 51 G HN 0.596 nan 8.290 nan 0.000 0.508 52 R N -1.862 118.634 120.500 -0.006 0.000 2.752 52 R HA 0.542 4.882 4.340 -0.001 0.000 0.271 52 R C -1.250 175.046 176.300 -0.005 0.000 1.026 52 R CA -1.006 55.091 56.100 -0.005 0.000 0.901 52 R CB 0.322 30.619 30.300 -0.004 0.000 1.243 52 R HN -0.008 nan 8.270 nan 0.000 0.463 53 N N 0.266 118.963 118.700 -0.005 0.000 2.402 53 N HA 0.201 4.940 4.740 -0.001 0.000 0.252 53 N C -0.240 175.267 175.510 -0.005 0.000 1.118 53 N CA -0.249 52.798 53.050 -0.006 0.000 0.945 53 N CB 0.766 39.250 38.487 -0.006 0.000 1.147 53 N HN 0.529 nan 8.380 nan 0.000 0.495 54 C N 1.374 120.670 119.300 -0.006 0.000 2.674 54 C HA 0.255 4.714 4.460 -0.001 0.000 0.276 54 C C 1.055 176.044 174.990 -0.003 0.000 1.300 54 C CA -0.377 58.640 59.018 -0.003 0.000 1.732 54 C CB -1.430 26.309 27.740 -0.001 0.000 2.076 54 C HN 0.948 nan 8.230 nan 0.000 0.548 55 N N 0.161 118.856 118.700 -0.008 0.000 2.758 55 N HA -0.129 4.610 4.740 -0.001 0.000 0.248 55 N C 0.740 176.246 175.510 -0.007 0.000 1.076 55 N CA 1.393 54.437 53.050 -0.009 0.000 0.696 55 N CB -1.323 37.161 38.487 -0.005 0.000 0.979 55 N HN 0.923 nan 8.380 nan 0.000 0.550 56 G N -2.749 106.045 108.800 -0.011 0.000 2.189 56 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.267 56 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.267 56 G C -0.004 174.908 174.900 0.019 0.000 0.975 56 G CA 0.565 45.662 45.100 -0.005 0.000 0.644 56 G HN 0.984 nan 8.290 nan 0.000 0.537 57 V N 1.468 121.392 119.914 0.017 0.000 2.789 57 V HA 0.813 4.932 4.120 -0.001 0.000 0.311 57 V C 0.366 176.473 176.094 0.023 0.000 1.073 57 V CA -0.389 61.927 62.300 0.027 0.000 0.921 57 V CB 2.062 33.898 31.823 0.022 0.000 1.009 57 V HN 0.789 nan 8.190 nan 0.000 0.426 58 I N 0.466 121.054 120.570 0.030 0.000 3.145 58 I HA 0.888 5.058 4.170 -0.001 0.000 0.313 58 I C 0.126 176.257 176.117 0.024 0.000 1.122 58 I CA -0.584 60.730 61.300 0.024 0.000 0.987 58 I CB 2.575 40.590 38.000 0.025 0.000 1.236 58 I HN 0.678 nan 8.210 nan 0.000 0.453 59 T N -0.710 113.856 114.554 0.019 0.000 2.881 59 T HA 0.331 4.680 4.350 -0.001 0.000 0.278 59 T C 0.780 175.493 174.700 0.021 0.000 0.982 59 T CA -0.456 61.654 62.100 0.017 0.000 0.989 59 T CB 1.797 70.672 68.868 0.012 0.000 1.058 59 T HN 0.893 nan 8.240 nan 0.000 0.529 60 K N 0.393 120.804 120.400 0.019 0.000 2.009 60 K HA -0.202 4.117 4.320 -0.001 0.000 0.210 60 K C 1.701 178.319 176.600 0.029 0.000 1.049 60 K CA 2.247 58.548 56.287 0.022 0.000 0.929 60 K CB -0.533 31.976 32.500 0.015 0.000 0.714 60 K HN 0.721 nan 8.250 nan 0.000 0.440 61 D N 0.188 120.601 120.400 0.022 0.000 2.116 61 D HA -0.173 4.466 4.640 -0.001 0.000 0.193 61 D C 1.709 178.026 176.300 0.030 0.000 0.998 61 D CA 1.629 55.642 54.000 0.022 0.000 0.836 61 D CB 0.074 40.881 40.800 0.011 0.000 0.951 61 D HN 0.346 nan 8.370 nan 0.000 0.449 62 E N -0.085 120.129 120.200 0.024 0.000 2.077 62 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 62 E C 2.121 178.741 176.600 0.033 0.000 0.989 62 E CA 0.892 57.304 56.400 0.020 0.000 0.800 62 E CB -0.084 29.623 29.700 0.011 0.000 0.746 62 E HN 0.269 nan 8.360 nan 0.000 0.452 63 A N 1.198 124.046 122.820 0.047 0.000 1.930 63 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 63 A C 1.882 179.542 177.584 0.127 0.000 1.175 63 A CA 1.411 53.489 52.037 0.069 0.000 0.627 63 A CB -0.314 18.720 19.000 0.057 0.000 0.815 63 A HN 0.142 nan 8.150 nan 0.000 0.443 64 E N -0.675 119.601 120.200 0.127 0.000 2.208 64 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 64 E C 2.022 178.734 176.600 0.187 0.000 0.988 64 E CA 1.112 57.632 56.400 0.200 0.000 0.828 64 E CB -0.034 29.745 29.700 0.131 0.000 0.763 64 E HN 0.682 nan 8.360 nan 0.000 0.478 65 K N 1.027 121.492 120.400 0.108 0.000 2.025 65 K HA -0.118 4.201 4.320 -0.001 0.000 0.207 65 K C 2.026 178.692 176.600 0.109 0.000 1.049 65 K CA 0.844 57.180 56.287 0.080 0.000 0.933 65 K CB -0.024 32.498 32.500 0.037 0.000 0.714 65 K HN 0.067 nan 8.250 nan 0.000 0.438 66 L N 0.379 121.656 121.223 0.090 0.000 2.079 66 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 66 L C 2.429 179.466 176.870 0.278 0.000 1.081 66 L CA 1.497 56.373 54.840 0.059 0.000 0.752 66 L CB -0.465 41.528 42.059 -0.110 0.000 0.896 66 L HN 0.294 nan 8.230 nan 0.000 0.433 67 F N 0.948 121.000 119.950 0.170 0.000 2.113 67 F HA -0.259 4.267 4.527 -0.001 0.000 0.297 67 F C 2.243 178.239 175.800 0.327 0.000 1.103 67 F CA 1.616 59.786 58.000 0.284 0.000 1.248 67 F CB -0.038 39.115 39.000 0.255 0.000 0.999 67 F HN 0.158 nan 8.300 nan 0.000 0.475 68 N N -0.062 118.807 118.700 0.282 0.000 2.104 68 N HA -0.252 4.487 4.740 -0.001 0.000 0.190 68 N C 1.656 177.267 175.510 0.167 0.000 1.024 68 N CA 1.633 54.794 53.050 0.186 0.000 0.853 68 N CB -0.197 38.335 38.487 0.075 0.000 1.008 68 N HN 0.450 nan 8.380 nan 0.000 0.424 69 Q N 0.456 120.350 119.800 0.157 0.000 2.096 69 Q HA -0.158 4.182 4.340 -0.001 0.000 0.204 69 Q C 1.129 177.221 176.000 0.153 0.000 0.982 69 Q CA 1.183 57.062 55.803 0.127 0.000 0.850 69 Q CB 0.026 28.824 28.738 0.101 0.000 0.901 69 Q HN 0.405 nan 8.270 nan 0.000 0.422 70 D N -0.092 120.456 120.400 0.246 0.000 2.144 70 D HA -0.111 4.528 4.640 -0.001 0.000 0.200 70 D C 1.974 178.438 176.300 0.274 0.000 0.978 70 D CA 0.886 55.049 54.000 0.271 0.000 0.833 70 D CB -0.083 40.951 40.800 0.391 0.000 0.961 70 D HN 0.063 nan 8.370 nan 0.000 0.470 71 V N 0.993 121.037 119.914 0.217 0.000 2.358 71 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 71 V C 2.123 178.222 176.094 0.009 0.000 1.047 71 V CA 1.745 64.051 62.300 0.011 0.000 1.035 71 V CB -0.443 31.080 31.823 -0.501 0.000 0.658 71 V HN 0.079 nan 8.190 nan 0.000 0.452 72 D N 0.396 120.824 120.400 0.047 0.000 2.104 72 D HA -0.164 4.475 4.640 -0.001 0.000 0.194 72 D C 2.107 178.421 176.300 0.023 0.000 0.994 72 D CA 1.574 55.597 54.000 0.039 0.000 0.830 72 D CB -0.143 40.693 40.800 0.059 0.000 0.959 72 D HN 0.369 nan 8.370 nan 0.000 0.452 73 A N 0.229 123.073 122.820 0.041 0.000 1.969 73 A HA 0.080 4.399 4.320 -0.001 0.000 0.218 73 A C 2.314 179.901 177.584 0.005 0.000 1.169 73 A CA 1.941 53.991 52.037 0.021 0.000 0.635 73 A CB -0.913 18.104 19.000 0.029 0.000 0.810 73 A HN 0.327 nan 8.150 nan 0.000 0.445 74 A N -0.447 122.392 122.820 0.032 0.000 1.873 74 A HA 0.012 4.331 4.320 -0.001 0.000 0.215 74 A C 2.227 179.792 177.584 -0.031 0.000 1.186 74 A CA 1.740 53.794 52.037 0.028 0.000 0.616 74 A CB -0.999 18.074 19.000 0.122 0.000 0.823 74 A HN 0.366 nan 8.150 nan 0.000 0.442 75 V N 0.121 120.006 119.914 -0.048 0.000 2.255 75 V HA -0.307 3.813 4.120 -0.001 0.000 0.247 75 V C 2.662 178.660 176.094 -0.161 0.000 1.051 75 V CA 2.395 64.619 62.300 -0.127 0.000 1.018 75 V CB -0.858 30.913 31.823 -0.086 0.000 0.641 75 V HN 0.523 nan 8.190 nan 0.000 0.445 76 R N -0.033 120.414 120.500 -0.089 0.000 2.105 76 R HA -0.123 4.216 4.340 -0.001 0.000 0.239 76 R C 2.464 178.717 176.300 -0.079 0.000 1.135 76 R CA 1.461 57.516 56.100 -0.075 0.000 0.967 76 R CB -0.844 29.433 30.300 -0.038 0.000 0.861 76 R HN 0.620 nan 8.270 nan 0.000 0.442 77 G N 1.069 109.828 108.800 -0.068 0.000 2.418 77 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.217 77 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.217 77 G C 1.433 176.283 174.900 -0.083 0.000 1.158 77 G CA 0.582 45.645 45.100 -0.061 0.000 0.771 77 G HN 0.172 nan 8.290 nan 0.000 0.545 78 I N 0.462 120.956 120.570 -0.127 0.000 2.226 78 I HA -0.123 4.046 4.170 -0.001 0.000 0.245 78 I C 2.585 178.601 176.117 -0.169 0.000 1.100 78 I CA 0.689 61.894 61.300 -0.158 0.000 1.374 78 I CB -0.108 37.724 38.000 -0.280 0.000 1.057 78 I HN 0.123 nan 8.210 nan 0.000 0.413 79 L N -0.155 120.944 121.223 -0.205 0.000 2.201 79 L HA -0.140 4.200 4.340 -0.001 0.000 0.212 79 L C 2.341 179.164 176.870 -0.078 0.000 1.105 79 L CA 1.126 55.873 54.840 -0.154 0.000 0.775 79 L CB -0.473 41.493 42.059 -0.155 0.000 0.913 79 L HN 0.160 nan 8.230 nan 0.000 0.440 80 R N -0.666 119.795 120.500 -0.065 0.000 2.300 80 R HA 0.073 4.413 4.340 -0.001 0.000 0.199 80 R C 0.546 176.828 176.300 -0.031 0.000 0.920 80 R CA -0.150 55.926 56.100 -0.039 0.000 1.046 80 R CB 0.081 30.360 30.300 -0.035 0.000 0.984 80 R HN 0.200 nan 8.270 nan 0.000 0.493 81 N N 1.396 120.074 118.700 -0.036 0.000 2.422 81 N HA 0.088 4.827 4.740 -0.001 0.000 0.266 81 N C -2.011 173.492 175.510 -0.011 0.000 1.007 81 N CA -1.919 51.118 53.050 -0.022 0.000 0.941 81 N CB 1.802 40.275 38.487 -0.024 0.000 1.115 81 N HN -0.164 nan 8.380 nan 0.000 0.492 82 P HA -0.032 nan 4.420 nan 0.000 0.222 82 P C 0.539 177.844 177.300 0.008 0.000 1.147 82 P CA 1.216 64.318 63.100 0.002 0.000 0.790 82 P CB 0.586 32.287 31.700 0.002 0.000 0.780 83 K N -1.061 119.344 120.400 0.008 0.000 2.262 83 K HA 0.148 4.467 4.320 -0.001 0.000 0.200 83 K C 1.976 178.589 176.600 0.022 0.000 1.049 83 K CA 0.592 56.888 56.287 0.015 0.000 0.979 83 K CB -0.295 32.214 32.500 0.015 0.000 0.773 83 K HN 0.102 nan 8.250 nan 0.000 0.474 84 L N 0.006 121.239 121.223 0.018 0.000 2.253 84 L HA 0.069 4.408 4.340 -0.001 0.000 0.205 84 L C 2.270 179.177 176.870 0.060 0.000 1.078 84 L CA 0.530 55.389 54.840 0.032 0.000 0.805 84 L CB -0.235 41.830 42.059 0.009 0.000 0.963 84 L HN 0.050 nan 8.230 nan 0.000 0.459 85 K N 0.855 121.275 120.400 0.032 0.000 2.044 85 K HA -0.194 4.125 4.320 -0.001 0.000 0.210 85 K C -0.604 176.059 176.600 0.104 0.000 1.049 85 K CA 1.870 58.186 56.287 0.049 0.000 0.927 85 K CB -0.753 31.754 32.500 0.012 0.000 0.713 85 K HN 0.174 nan 8.250 nan 0.000 0.443 86 P HA -0.105 nan 4.420 nan 0.000 0.217 86 P C 1.448 178.802 177.300 0.089 0.000 1.150 86 P CA 0.945 64.088 63.100 0.071 0.000 0.832 86 P CB 0.010 31.735 31.700 0.042 0.000 0.787 87 V N -1.051 118.921 119.914 0.098 0.000 2.307 87 V HA -0.266 3.853 4.120 -0.001 0.000 0.245 87 V C 2.450 178.638 176.094 0.156 0.000 1.045 87 V CA 1.744 64.108 62.300 0.106 0.000 1.024 87 V CB -1.577 30.300 31.823 0.091 0.000 0.651 87 V HN -0.005 nan 8.190 nan 0.000 0.449 88 Y N 1.547 121.879 120.300 0.053 0.000 2.128 88 Y HA -0.281 4.267 4.550 -0.003 0.000 0.284 88 Y C 2.440 178.372 175.900 0.053 0.000 1.154 88 Y CA 2.171 60.306 58.100 0.058 0.000 1.149 88 Y CB -0.298 38.186 38.460 0.040 0.000 0.976 88 Y HN 0.308 nan 8.280 nan 0.000 0.505 89 D N -0.762 119.789 120.400 0.252 0.000 2.218 89 D HA -0.159 4.480 4.640 -0.001 0.000 0.204 89 D C 2.284 178.618 176.300 0.057 0.000 0.976 89 D CA 1.576 55.661 54.000 0.141 0.000 0.853 89 D CB -0.429 40.447 40.800 0.126 0.000 0.939 89 D HN 0.500 nan 8.370 nan 0.000 0.481 90 S N -0.588 115.149 115.700 0.062 0.000 2.527 90 S HA 0.043 4.512 4.470 -0.001 0.000 0.222 90 S C 1.018 175.656 174.600 0.064 0.000 0.985 90 S CA -0.171 58.062 58.200 0.056 0.000 0.921 90 S CB -0.076 63.159 63.200 0.058 0.000 0.772 90 S HN 0.089 nan 8.310 nan 0.000 0.529 91 L N 3.077 124.313 121.223 0.022 0.000 2.399 91 L HA 0.365 4.704 4.340 -0.001 0.000 0.266 91 L C 0.589 177.424 176.870 -0.059 0.000 1.114 91 L CA -0.916 53.936 54.840 0.021 0.000 0.804 91 L CB 0.551 42.598 42.059 -0.019 0.000 1.146 91 L HN 0.373 nan 8.230 nan 0.000 0.451 92 D N 1.290 121.660 120.400 -0.050 0.000 2.384 92 D HA 0.068 4.708 4.640 -0.001 0.000 0.244 92 D C 0.797 177.003 176.300 -0.156 0.000 1.251 92 D CA -0.115 53.831 54.000 -0.091 0.000 0.961 92 D CB 1.305 42.046 40.800 -0.098 0.000 1.116 92 D HN 0.571 nan 8.370 nan 0.000 0.484 93 A N 0.645 123.386 122.820 -0.131 0.000 1.908 93 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 93 A C 2.383 179.866 177.584 -0.168 0.000 1.181 93 A CA 1.695 53.659 52.037 -0.122 0.000 0.627 93 A CB -0.918 18.057 19.000 -0.042 0.000 0.818 93 A HN 0.443 nan 8.150 nan 0.000 0.445 94 V N -0.114 119.638 119.914 -0.269 0.000 2.307 94 V HA -0.237 3.882 4.120 -0.001 0.000 0.245 94 V C 2.582 178.363 176.094 -0.521 0.000 1.045 94 V CA 2.142 64.127 62.300 -0.526 0.000 1.024 94 V CB -0.828 30.533 31.823 -0.770 0.000 0.651 94 V HN 0.523 nan 8.190 nan 0.000 0.449 95 R N -0.294 119.964 120.500 -0.402 0.000 2.120 95 R HA -0.099 4.241 4.340 -0.001 0.000 0.234 95 R C 2.510 178.675 176.300 -0.226 0.000 1.123 95 R CA 1.103 57.009 56.100 -0.324 0.000 0.975 95 R CB -0.339 29.859 30.300 -0.170 0.000 0.866 95 R HN 0.457 nan 8.270 nan 0.000 0.446 96 R N 0.019 120.376 120.500 -0.237 0.000 2.091 96 R HA -0.150 4.189 4.340 -0.001 0.000 0.238 96 R C 2.351 178.582 176.300 -0.115 0.000 1.136 96 R CA 1.659 57.599 56.100 -0.267 0.000 0.959 96 R CB -0.403 29.612 30.300 -0.475 0.000 0.856 96 R HN 0.271 nan 8.270 nan 0.000 0.437 97 C N -0.293 118.914 119.300 -0.154 0.000 2.425 97 C HA -0.072 4.387 4.460 -0.001 0.000 0.277 97 C C 2.858 177.745 174.990 -0.171 0.000 1.280 97 C CA 0.685 59.648 59.018 -0.091 0.000 1.744 97 C CB -0.946 26.823 27.740 0.048 0.000 1.989 97 C HN 0.598 nan 8.230 nan 0.000 0.491 98 A N -0.002 122.585 122.820 -0.388 0.000 1.933 98 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 98 A C 2.029 179.409 177.584 -0.340 0.000 1.175 98 A CA 1.526 53.198 52.037 -0.608 0.000 0.628 98 A CB -0.564 17.557 19.000 -1.465 0.000 0.814 98 A HN 0.495 nan 8.150 nan 0.000 0.444 99 L N -0.102 121.088 121.223 -0.056 0.000 2.093 99 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 99 L C 2.189 179.129 176.870 0.118 0.000 1.085 99 L CA 1.499 56.475 54.840 0.226 0.000 0.755 99 L CB -0.357 41.904 42.059 0.337 0.000 0.904 99 L HN 0.431 nan 8.230 nan 0.000 0.435 100 I N -0.377 120.253 120.570 0.099 0.000 2.226 100 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 100 I C 2.360 178.518 176.117 0.069 0.000 1.100 100 I CA 1.302 62.651 61.300 0.083 0.000 1.374 100 I CB -0.614 37.420 38.000 0.056 0.000 1.057 100 I HN 0.428 nan 8.210 nan 0.000 0.413 101 N N 1.377 120.092 118.700 0.025 0.000 2.069 101 N HA -0.205 4.534 4.740 -0.001 0.000 0.191 101 N C 1.962 177.547 175.510 0.123 0.000 1.031 101 N CA 1.819 54.903 53.050 0.057 0.000 0.852 101 N CB -0.118 38.393 38.487 0.039 0.000 1.018 101 N HN 0.284 nan 8.380 nan 0.000 0.423 102 M N -0.055 119.567 119.600 0.037 0.000 2.108 102 M HA -0.139 4.340 4.480 -0.001 0.000 0.261 102 M C 2.218 178.468 176.300 -0.084 0.000 1.066 102 M CA 1.127 56.357 55.300 -0.118 0.000 1.107 102 M CB -0.206 32.207 32.600 -0.312 0.000 1.356 102 M HN -0.050 nan 8.290 nan 0.000 0.406 103 V N -0.245 119.662 119.914 -0.013 0.000 2.427 103 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 103 V C 2.084 178.217 176.094 0.064 0.000 1.051 103 V CA 1.734 64.034 62.300 -0.001 0.000 1.048 103 V CB -0.752 31.078 31.823 0.011 0.000 0.666 103 V HN 0.377 nan 8.190 nan 0.000 0.456 104 F N 0.524 120.466 119.950 -0.014 0.000 2.146 104 F HA -0.185 4.341 4.527 -0.002 0.000 0.298 104 F C 2.524 178.347 175.800 0.038 0.000 1.096 104 F CA 2.244 60.258 58.000 0.024 0.000 1.275 104 F CB -0.105 38.928 39.000 0.054 0.000 1.008 104 F HN 0.107 nan 8.300 nan 0.000 0.480 105 Q N -0.001 119.967 119.800 0.280 0.000 2.062 105 Q HA -0.158 4.181 4.340 -0.001 0.000 0.196 105 Q C 2.043 178.085 176.000 0.070 0.000 0.967 105 Q CA 1.803 57.731 55.803 0.209 0.000 0.832 105 Q CB -0.063 28.831 28.738 0.261 0.000 0.899 105 Q HN 0.615 nan 8.270 nan 0.000 0.442 106 M N -2.063 117.539 119.600 0.003 0.000 2.313 106 M HA 0.354 4.833 4.480 -0.001 0.000 0.273 106 M C 0.313 176.588 176.300 -0.042 0.000 1.049 106 M CA 0.671 55.956 55.300 -0.025 0.000 1.004 106 M CB 1.264 33.818 32.600 -0.076 0.000 1.461 106 M HN 0.110 nan 8.290 nan 0.000 0.514 107 G N 1.927 110.692 108.800 -0.058 0.000 2.731 107 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.686 107 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.686 107 G C -0.112 174.756 174.900 -0.053 0.000 1.395 107 G CA 0.094 45.159 45.100 -0.058 0.000 0.870 107 G HN 0.579 nan 8.290 nan 0.000 0.591 108 E N -0.309 119.864 120.200 -0.044 0.000 2.070 108 E HA -0.189 4.160 4.350 -0.001 0.000 0.197 108 E C 2.699 179.285 176.600 -0.023 0.000 1.004 108 E CA 2.230 58.609 56.400 -0.036 0.000 0.805 108 E CB -0.160 29.521 29.700 -0.032 0.000 0.744 108 E HN 0.672 nan 8.360 nan 0.000 0.451 109 T N -0.369 114.177 114.554 -0.014 0.000 2.684 109 T HA -0.151 4.199 4.350 -0.001 0.000 0.267 109 T C 1.755 176.471 174.700 0.028 0.000 1.036 109 T CA 1.231 63.334 62.100 0.005 0.000 1.148 109 T CB -0.709 68.161 68.868 0.004 0.000 0.863 109 T HN 0.392 nan 8.240 nan 0.000 0.436 110 G N 1.030 109.844 108.800 0.024 0.000 2.446 110 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.217 110 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.217 110 G C 1.704 176.653 174.900 0.081 0.000 1.168 110 G CA 0.967 46.108 45.100 0.068 0.000 0.771 110 G HN 0.450 nan 8.290 nan 0.000 0.551 111 V N 1.483 121.351 119.914 -0.076 0.000 2.427 111 V HA -0.046 4.073 4.120 -0.001 0.000 0.248 111 V C 3.278 179.370 176.094 -0.004 0.000 1.051 111 V CA 1.721 63.896 62.300 -0.207 0.000 1.048 111 V CB -0.736 30.937 31.823 -0.249 0.000 0.666 111 V HN 0.460 nan 8.190 nan 0.000 0.456 112 A N 0.686 123.521 122.820 0.024 0.000 2.076 112 A HA -0.081 4.238 4.320 -0.001 0.000 0.220 112 A C 2.266 179.909 177.584 0.098 0.000 1.160 112 A CA 1.633 53.700 52.037 0.049 0.000 0.653 112 A CB -0.895 18.120 19.000 0.024 0.000 0.801 112 A HN 0.556 nan 8.150 nan 0.000 0.455 113 G N -1.842 107.053 108.800 0.158 0.000 2.598 113 G HA2 0.036 3.996 3.960 -0.001 0.000 0.215 113 G HA3 0.036 3.996 3.960 -0.001 0.000 0.215 113 G C 0.633 175.640 174.900 0.179 0.000 1.131 113 G CA 0.019 45.210 45.100 0.152 0.000 0.785 113 G HN 0.496 nan 8.290 nan 0.000 0.539 114 F N 2.084 122.015 119.950 -0.031 0.000 2.913 114 F HA 0.142 4.668 4.527 -0.003 0.000 0.306 114 F C 2.072 177.852 175.800 -0.033 0.000 1.205 114 F CA -0.591 57.390 58.000 -0.032 0.000 1.359 114 F CB -0.178 38.788 39.000 -0.056 0.000 1.260 114 F HN -0.037 nan 8.300 nan 0.000 0.545 115 T N -0.169 114.438 114.554 0.088 0.000 2.564 115 T HA -0.316 4.033 4.350 -0.001 0.000 0.264 115 T C 1.955 176.669 174.700 0.024 0.000 1.100 115 T CA 2.005 64.130 62.100 0.041 0.000 1.171 115 T CB -0.180 68.696 68.868 0.012 0.000 0.863 115 T HN 0.405 nan 8.240 nan 0.000 0.430 116 N N 0.941 119.645 118.700 0.007 0.000 2.120 116 N HA -0.050 4.689 4.740 -0.001 0.000 0.188 116 N C 2.220 177.730 175.510 -0.000 0.000 1.024 116 N CA 1.266 54.312 53.050 -0.006 0.000 0.852 116 N CB -0.609 37.866 38.487 -0.021 0.000 1.003 116 N HN 0.321 nan 8.380 nan 0.000 0.424 117 S N 1.413 117.132 115.700 0.032 0.000 2.368 117 S HA 0.047 4.516 4.470 -0.001 0.000 0.224 117 S C 2.179 176.764 174.600 -0.025 0.000 1.029 117 S CA 0.516 58.731 58.200 0.026 0.000 0.988 117 S CB -0.252 63.015 63.200 0.113 0.000 0.838 117 S HN 0.239 nan 8.310 nan 0.000 0.462 118 L N 0.957 122.180 121.223 0.001 0.000 2.042 118 L HA -0.134 4.206 4.340 -0.001 0.000 0.210 118 L C 2.819 179.670 176.870 -0.031 0.000 1.076 118 L CA 1.323 56.150 54.840 -0.022 0.000 0.749 118 L CB -0.464 41.603 42.059 0.012 0.000 0.893 118 L HN 0.265 nan 8.230 nan 0.000 0.432 119 R N 0.106 120.590 120.500 -0.026 0.000 2.073 119 R HA -0.159 4.180 4.340 -0.001 0.000 0.234 119 R C 2.355 178.613 176.300 -0.070 0.000 1.134 119 R CA 1.566 57.642 56.100 -0.039 0.000 0.952 119 R CB -0.128 30.154 30.300 -0.031 0.000 0.850 119 R HN 0.312 nan 8.270 nan 0.000 0.433 120 M N 0.233 119.788 119.600 -0.074 0.000 2.175 120 M HA -0.153 4.327 4.480 -0.001 0.000 0.264 120 M C 2.183 178.385 176.300 -0.164 0.000 1.063 120 M CA 1.423 56.656 55.300 -0.111 0.000 1.119 120 M CB -0.154 32.398 32.600 -0.081 0.000 1.377 120 M HN 0.154 nan 8.290 nan 0.000 0.415 121 L N -0.350 120.805 121.223 -0.114 0.000 2.056 121 L HA -0.208 4.131 4.340 -0.001 0.000 0.207 121 L C 2.682 179.489 176.870 -0.105 0.000 1.078 121 L CA 1.315 56.116 54.840 -0.065 0.000 0.749 121 L CB -0.667 41.362 42.059 -0.049 0.000 0.901 121 L HN 0.384 nan 8.230 nan 0.000 0.433 122 Q N -0.106 119.649 119.800 -0.076 0.000 2.170 122 Q HA -0.249 4.090 4.340 -0.001 0.000 0.203 122 Q C 1.974 177.897 176.000 -0.128 0.000 0.976 122 Q CA 1.478 57.245 55.803 -0.060 0.000 0.858 122 Q CB 0.074 28.793 28.738 -0.032 0.000 0.907 122 Q HN 0.579 nan 8.270 nan 0.000 0.433 123 Q N -0.266 119.422 119.800 -0.186 0.000 2.444 123 Q HA 0.004 4.343 4.340 -0.001 0.000 0.206 123 Q C -0.382 175.385 176.000 -0.389 0.000 0.948 123 Q CA 0.176 55.846 55.803 -0.222 0.000 0.946 123 Q CB 0.418 29.049 28.738 -0.179 0.000 1.027 123 Q HN 0.174 nan 8.270 nan 0.000 0.513 124 K N 0.167 120.169 120.400 -0.664 0.000 3.192 124 K HA -0.195 4.124 4.320 -0.001 0.000 0.278 124 K C -0.739 175.051 176.600 -1.351 0.000 1.164 124 K CA 0.526 55.975 56.287 -1.395 0.000 0.816 124 K CB -1.413 30.556 32.500 -0.885 0.000 1.256 124 K HN 0.238 nan 8.250 nan 0.000 0.497 125 R N 0.387 120.407 120.500 -0.801 0.000 3.070 125 R HA 0.120 4.459 4.340 -0.001 0.000 0.252 125 R C 0.709 176.869 176.300 -0.233 0.000 1.370 125 R CA -0.411 55.423 56.100 -0.443 0.000 1.482 125 R CB -0.170 29.988 30.300 -0.237 0.000 1.220 125 R HN 0.270 nan 8.270 nan 0.000 0.622 126 W N 0.912 122.210 121.300 -0.004 0.000 2.317 126 W HA -0.215 4.445 4.660 0.000 0.000 0.318 126 W C 1.127 177.655 176.519 0.016 0.000 1.227 126 W CA 0.721 58.073 57.345 0.011 0.000 1.269 126 W CB -0.126 29.351 29.460 0.027 0.000 1.155 126 W HN 0.402 nan 8.180 nan 0.000 0.484 127 D N 0.134 120.661 120.400 0.211 0.000 2.117 127 D HA -0.159 4.480 4.640 -0.001 0.000 0.197 127 D C 1.794 178.140 176.300 0.077 0.000 0.987 127 D CA 1.728 55.803 54.000 0.126 0.000 0.829 127 D CB -0.330 40.522 40.800 0.087 0.000 0.961 127 D HN 0.172 nan 8.370 nan 0.000 0.460 128 E N 0.544 120.768 120.200 0.040 0.000 2.047 128 E HA -0.071 4.278 4.350 -0.001 0.000 0.191 128 E C 2.042 178.655 176.600 0.022 0.000 0.987 128 E CA 1.192 57.599 56.400 0.011 0.000 0.799 128 E CB -0.296 29.390 29.700 -0.024 0.000 0.752 128 E HN 0.245 nan 8.360 nan 0.000 0.449 129 A N 1.161 124.002 122.820 0.034 0.000 1.933 129 A HA -0.101 4.218 4.320 -0.001 0.000 0.218 129 A C 2.375 180.004 177.584 0.075 0.000 1.175 129 A CA 1.789 53.847 52.037 0.035 0.000 0.628 129 A CB -0.861 18.150 19.000 0.018 0.000 0.814 129 A HN 0.285 nan 8.150 nan 0.000 0.444 130 A N -0.662 122.228 122.820 0.116 0.000 1.902 130 A HA -0.017 4.302 4.320 -0.001 0.000 0.217 130 A C 2.240 179.867 177.584 0.071 0.000 1.181 130 A CA 1.798 53.916 52.037 0.135 0.000 0.623 130 A CB -0.905 18.182 19.000 0.146 0.000 0.818 130 A HN 0.378 nan 8.150 nan 0.000 0.443 131 V N 1.071 121.006 119.914 0.036 0.000 2.358 131 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 131 V C 2.505 178.588 176.094 -0.019 0.000 1.047 131 V CA 2.114 64.406 62.300 -0.012 0.000 1.035 131 V CB -0.849 30.970 31.823 -0.008 0.000 0.658 131 V HN 0.757 nan 8.190 nan 0.000 0.452 132 N N 0.133 118.841 118.700 0.013 0.000 2.142 132 N HA -0.130 4.610 4.740 -0.001 0.000 0.186 132 N C 1.919 177.470 175.510 0.069 0.000 1.023 132 N CA 1.365 54.426 53.050 0.018 0.000 0.852 132 N CB -0.063 38.434 38.487 0.017 0.000 0.998 132 N HN 0.420 nan 8.380 nan 0.000 0.424 133 L N 0.923 122.234 121.223 0.147 0.000 2.131 133 L HA -0.119 4.221 4.340 -0.001 0.000 0.210 133 L C 2.502 179.570 176.870 0.330 0.000 1.092 133 L CA 1.188 56.235 54.840 0.345 0.000 0.759 133 L CB -0.357 41.964 42.059 0.436 0.000 0.903 133 L HN 0.184 nan 8.230 nan 0.000 0.435 134 A N -0.497 122.334 122.820 0.019 0.000 2.121 134 A HA -0.115 4.204 4.320 -0.001 0.000 0.218 134 A C 1.276 178.694 177.584 -0.277 0.000 1.154 134 A CA 0.840 52.624 52.037 -0.422 0.000 0.679 134 A CB -0.277 18.222 19.000 -0.836 0.000 0.795 134 A HN 0.291 nan 8.150 nan 0.000 0.458 135 K N 1.728 122.086 120.400 -0.071 0.000 2.518 135 K HA 0.264 4.584 4.320 -0.001 0.000 0.244 135 K C -0.686 175.928 176.600 0.024 0.000 1.232 135 K CA 0.179 56.451 56.287 -0.026 0.000 1.189 135 K CB -0.058 32.418 32.500 -0.040 0.000 1.737 135 K HN 0.478 nan 8.250 nan 0.000 0.333 136 S N -1.037 114.741 115.700 0.129 0.000 2.570 136 S HA 0.291 4.760 4.470 -0.001 0.000 0.270 136 S C 0.562 175.311 174.600 0.249 0.000 1.149 136 S CA -1.171 57.131 58.200 0.170 0.000 0.837 136 S CB 2.122 65.544 63.200 0.371 0.000 1.124 136 S HN 0.476 nan 8.310 nan 0.000 0.465 137 R N -0.095 120.531 120.500 0.210 0.000 2.091 137 R HA -0.144 4.195 4.340 -0.001 0.000 0.238 137 R C 1.877 178.356 176.300 0.298 0.000 1.136 137 R CA 2.158 58.381 56.100 0.206 0.000 0.959 137 R CB -0.507 29.894 30.300 0.170 0.000 0.856 137 R HN 0.801 nan 8.270 nan 0.000 0.437 138 W N 0.732 122.163 121.300 0.219 0.000 2.302 138 W HA -0.336 4.324 4.660 0.000 0.000 0.320 138 W C 1.919 178.565 176.519 0.212 0.000 1.241 138 W CA 2.117 59.606 57.345 0.239 0.000 1.264 138 W CB -1.057 28.621 29.460 0.364 0.000 1.154 138 W HN 0.228 nan 8.180 nan 0.000 0.483 139 Y N 1.480 121.803 120.300 0.039 0.000 2.145 139 Y HA -0.236 4.313 4.550 -0.001 0.000 0.286 139 Y C 2.261 178.078 175.900 -0.140 0.000 1.145 139 Y CA 2.766 60.714 58.100 -0.253 0.000 1.148 139 Y CB -1.033 37.385 38.460 -0.070 0.000 0.981 139 Y HN 0.041 nan 8.280 nan 0.000 0.507 140 N N -0.582 118.187 118.700 0.114 0.000 2.166 140 N HA -0.189 4.550 4.740 -0.001 0.000 0.186 140 N C 1.693 177.160 175.510 -0.071 0.000 1.019 140 N CA 1.399 54.460 53.050 0.019 0.000 0.856 140 N CB -0.111 38.438 38.487 0.102 0.000 0.993 140 N HN 0.319 nan 8.380 nan 0.000 0.426 141 Q N -0.455 119.326 119.800 -0.031 0.000 2.137 141 Q HA 0.036 4.375 4.340 -0.001 0.000 0.198 141 Q C 0.528 176.470 176.000 -0.096 0.000 0.960 141 Q CA 1.149 56.932 55.803 -0.033 0.000 0.847 141 Q CB -0.149 28.613 28.738 0.040 0.000 0.915 141 Q HN 0.463 nan 8.270 nan 0.000 0.448 142 T N -2.261 112.185 114.554 -0.180 0.000 3.504 142 T HA 0.292 4.642 4.350 -0.001 0.000 0.286 142 T C -2.283 172.180 174.700 -0.395 0.000 1.530 142 T CA -1.526 60.447 62.100 -0.211 0.000 1.652 142 T CB 1.276 70.081 68.868 -0.105 0.000 0.895 142 T HN -0.082 nan 8.240 nan 0.000 0.674 143 P HA -0.141 nan 4.420 nan 0.000 0.215 143 P C 1.142 178.153 177.300 -0.481 0.000 1.153 143 P CA 1.246 63.927 63.100 -0.699 0.000 0.853 143 P CB 0.088 31.404 31.700 -0.640 0.000 0.788 144 N N -0.538 117.987 118.700 -0.291 0.000 2.142 144 N HA -0.129 4.610 4.740 -0.001 0.000 0.186 144 N C 2.150 177.553 175.510 -0.180 0.000 1.023 144 N CA 0.585 53.514 53.050 -0.200 0.000 0.852 144 N CB -0.330 38.073 38.487 -0.139 0.000 0.998 144 N HN 0.090 nan 8.380 nan 0.000 0.424 145 R N 1.209 121.613 120.500 -0.160 0.000 2.075 145 R HA -0.032 4.308 4.340 -0.001 0.000 0.232 145 R C 2.168 178.396 176.300 -0.119 0.000 1.126 145 R CA 1.304 57.357 56.100 -0.078 0.000 0.963 145 R CB -0.216 30.093 30.300 0.016 0.000 0.858 145 R HN 0.154 nan 8.270 nan 0.000 0.435 146 A N 1.356 123.934 122.820 -0.402 0.000 1.908 146 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 146 A C 2.039 179.489 177.584 -0.222 0.000 1.181 146 A CA 1.719 53.321 52.037 -0.725 0.000 0.627 146 A CB -0.391 17.781 19.000 -1.380 0.000 0.818 146 A HN 0.373 nan 8.150 nan 0.000 0.445 147 K N -0.746 119.564 120.400 -0.149 0.000 2.057 147 K HA -0.122 4.198 4.320 -0.001 0.000 0.207 147 K C 2.349 178.947 176.600 -0.004 0.000 1.049 147 K CA 1.435 57.723 56.287 0.003 0.000 0.931 147 K CB -0.179 32.302 32.500 -0.032 0.000 0.714 147 K HN 0.407 nan 8.250 nan 0.000 0.440 148 R N 0.276 120.732 120.500 -0.073 0.000 2.081 148 R HA -0.108 4.232 4.340 -0.001 0.000 0.235 148 R C 2.272 178.607 176.300 0.057 0.000 1.131 148 R CA 1.326 57.343 56.100 -0.139 0.000 0.960 148 R CB -0.392 29.659 30.300 -0.414 0.000 0.856 148 R HN 0.034 nan 8.270 nan 0.000 0.436 149 V N 1.237 121.255 119.914 0.173 0.000 2.358 149 V HA -0.206 3.913 4.120 -0.001 0.000 0.246 149 V C 2.246 178.471 176.094 0.219 0.000 1.047 149 V CA 1.557 63.996 62.300 0.232 0.000 1.035 149 V CB -0.346 31.741 31.823 0.439 0.000 0.658 149 V HN 0.253 nan 8.190 nan 0.000 0.452 150 I N 0.079 120.845 120.570 0.327 0.000 2.226 150 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 150 I C 2.511 178.767 176.117 0.233 0.000 1.100 150 I CA 1.840 63.365 61.300 0.375 0.000 1.374 150 I CB -0.519 37.666 38.000 0.308 0.000 1.057 150 I HN 0.291 nan 8.210 nan 0.000 0.413 151 T N -0.251 114.378 114.554 0.125 0.000 2.867 151 T HA -0.139 4.211 4.350 -0.001 0.000 0.268 151 T C 1.857 176.563 174.700 0.009 0.000 1.057 151 T CA 1.775 63.913 62.100 0.062 0.000 1.136 151 T CB -0.253 68.629 68.868 0.024 0.000 0.874 151 T HN 0.378 nan 8.240 nan 0.000 0.466 152 T N 1.311 115.855 114.554 -0.017 0.000 2.821 152 T HA 0.034 4.384 4.350 -0.001 0.000 0.267 152 T C 1.541 176.101 174.700 -0.234 0.000 1.046 152 T CA 0.953 62.950 62.100 -0.173 0.000 1.139 152 T CB -0.428 68.318 68.868 -0.204 0.000 0.871 152 T HN 0.405 nan 8.240 nan 0.000 0.454 153 F N 0.800 120.694 119.950 -0.095 0.000 2.206 153 F HA 0.095 4.621 4.527 -0.000 0.000 0.298 153 F C 2.779 178.451 175.800 -0.214 0.000 1.090 153 F CA 0.510 58.425 58.000 -0.143 0.000 1.323 153 F CB -0.025 38.999 39.000 0.041 0.000 1.028 153 F HN -0.065 nan 8.300 nan 0.000 0.492 154 R N 0.160 120.733 120.500 0.122 0.000 2.073 154 R HA -0.160 4.180 4.340 -0.001 0.000 0.234 154 R C 2.240 178.476 176.300 -0.106 0.000 1.134 154 R CA 2.116 58.261 56.100 0.075 0.000 0.952 154 R CB -0.456 29.909 30.300 0.108 0.000 0.850 154 R HN 0.341 nan 8.270 nan 0.000 0.433 155 T N -4.441 110.023 114.554 -0.149 0.000 3.040 155 T HA 0.170 4.519 4.350 -0.001 0.000 0.252 155 T C 1.289 175.808 174.700 -0.301 0.000 1.064 155 T CA 0.632 62.622 62.100 -0.183 0.000 1.110 155 T CB 0.616 69.421 68.868 -0.105 0.000 0.921 155 T HN 0.407 nan 8.240 nan 0.000 0.480 156 G N 1.680 110.245 108.800 -0.391 0.000 2.153 156 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.252 156 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.252 156 G C 0.242 174.908 174.900 -0.389 0.000 0.994 156 G CA 0.860 45.692 45.100 -0.446 0.000 0.698 156 G HN 1.283 nan 8.290 nan 0.000 0.521 157 T N -4.612 109.736 114.554 -0.343 0.000 2.888 157 T HA 0.596 4.945 4.350 -0.001 0.000 0.288 157 T C 0.219 174.737 174.700 -0.303 0.000 1.063 157 T CA -0.524 61.403 62.100 -0.288 0.000 1.010 157 T CB 1.331 70.139 68.868 -0.100 0.000 1.214 157 T HN 0.338 nan 8.240 nan 0.000 0.533 158 W N 0.474 121.775 121.300 0.003 0.000 3.305 158 W HA 0.281 4.940 4.660 -0.001 0.000 0.392 158 W C 0.807 177.382 176.519 0.093 0.000 1.121 158 W CA -0.582 56.800 57.345 0.061 0.000 1.909 158 W CB 0.092 29.570 29.460 0.030 0.000 1.065 158 W HN 0.729 nan 8.180 nan 0.000 0.714 159 D N 0.884 121.403 120.400 0.199 0.000 2.133 159 D HA -0.220 4.419 4.640 -0.001 0.000 0.195 159 D C 2.240 178.608 176.300 0.114 0.000 0.997 159 D CA 1.756 55.837 54.000 0.136 0.000 0.840 159 D CB -0.551 40.285 40.800 0.060 0.000 0.947 159 D HN 0.201 nan 8.370 nan 0.000 0.452 160 A N -0.551 122.322 122.820 0.088 0.000 2.125 160 A HA -0.160 4.159 4.320 -0.001 0.000 0.219 160 A C 1.333 178.778 177.584 -0.232 0.000 1.156 160 A CA 0.958 52.941 52.037 -0.092 0.000 0.671 160 A CB -0.574 18.323 19.000 -0.172 0.000 0.794 160 A HN 0.308 nan 8.150 nan 0.000 0.459 161 Y N -1.265 119.104 120.300 0.115 0.000 2.467 161 Y HA 0.211 4.760 4.550 -0.002 0.000 0.250 161 Y C 1.755 177.686 175.900 0.052 0.000 1.155 161 Y CA 0.186 58.340 58.100 0.090 0.000 1.249 161 Y CB 0.425 38.965 38.460 0.133 0.000 1.146 161 Y HN 0.164 nan 8.280 nan 0.000 0.524 162 K N -0.106 120.398 120.400 0.173 0.000 2.487 162 K HA -0.009 4.310 4.320 -0.001 0.000 0.192 162 K C 1.042 177.676 176.600 0.056 0.000 1.027 162 K CA 0.292 56.643 56.287 0.106 0.000 1.054 162 K CB 0.124 32.687 32.500 0.106 0.000 0.824 162 K HN 0.202 nan 8.250 nan 0.000 0.510 163 N N 0.358 119.083 118.700 0.041 0.000 2.132 163 N HA -0.043 4.696 4.740 -0.001 0.000 0.187 163 N C 0.354 175.871 175.510 0.011 0.000 1.038 163 N CA 0.758 53.816 53.050 0.013 0.000 0.846 163 N CB -0.040 38.438 38.487 -0.014 0.000 1.012 163 N HN -0.064 nan 8.380 nan 0.000 0.429 164 L N 0.000 121.234 121.223 0.018 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.854 54.840 0.023 0.000 0.813 164 L CB 0.000 42.079 42.059 0.033 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502