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 3l9e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPAKAVCVLR GDVSGTVFFD QQDEKSPVVV SGEVQGLTKG KHGFHVHEFG DATA SEQUENCE DNTNGcTSAG AHFNPEKQDH GGPSSAVRHV GDLGNIEAIE DSGVTKVSIQ DATA SEQUENCE DSQISLHGPN SIIGRTLVVH ADPDDLGLGG HELSKTTGNA GGRIAcGVIG DATA SEQUENCE LAKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.337 176.300 0.061 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 P HA 0.207 nan 4.420 nan 0.000 0.261 2 P C -1.461 175.910 177.300 0.118 0.000 1.183 2 P CA 0.162 63.316 63.100 0.091 0.000 0.761 2 P CB 0.365 32.100 31.700 0.058 0.000 0.785 3 A N 3.326 126.237 122.820 0.151 0.000 2.355 3 A HA 0.688 5.009 4.320 0.001 0.000 0.324 3 A C -0.443 177.190 177.584 0.082 0.000 1.117 3 A CA -0.579 51.527 52.037 0.114 0.000 0.785 3 A CB 1.198 20.240 19.000 0.070 0.000 1.254 3 A HN 0.466 nan 8.150 nan 0.000 0.453 4 K N 0.518 120.963 120.400 0.074 0.000 2.371 4 K HA 0.735 5.055 4.320 0.001 0.000 0.251 4 K C -0.868 175.802 176.600 0.118 0.000 0.934 4 K CA -0.436 55.917 56.287 0.110 0.000 0.798 4 K CB 2.096 34.657 32.500 0.102 0.000 1.204 4 K HN 1.000 nan 8.250 nan 0.000 0.427 5 A N 2.086 125.029 122.820 0.206 0.000 2.479 5 A HA 0.797 5.117 4.320 0.001 0.000 0.296 5 A C -1.634 176.176 177.584 0.378 0.000 1.121 5 A CA -0.706 51.454 52.037 0.206 0.000 0.743 5 A CB 2.039 21.075 19.000 0.059 0.000 1.323 5 A HN 0.454 nan 8.150 nan 0.000 0.415 6 V N -0.520 119.560 119.914 0.276 0.000 2.971 6 V HA 0.666 4.786 4.120 0.001 0.000 0.309 6 V C -1.463 174.713 176.094 0.138 0.000 1.130 6 V CA -0.381 62.046 62.300 0.211 0.000 0.964 6 V CB 1.769 33.692 31.823 0.167 0.000 1.029 6 V HN 1.544 nan 8.190 nan 0.000 0.427 7 C N 5.720 125.053 119.300 0.054 0.000 2.446 7 C HA 0.734 5.194 4.460 0.001 0.000 0.329 7 C C -0.697 174.256 174.990 -0.063 0.000 1.166 7 C CA -0.378 58.662 59.018 0.037 0.000 1.341 7 C CB 0.765 28.597 27.740 0.154 0.000 1.970 7 C HN 0.789 nan 8.230 nan 0.000 0.452 8 V N 7.967 127.853 119.914 -0.048 0.000 2.334 8 V HA 0.307 4.427 4.120 0.001 0.000 0.267 8 V C 0.234 176.302 176.094 -0.044 0.000 1.040 8 V CA -0.080 62.185 62.300 -0.058 0.000 0.866 8 V CB 0.823 32.622 31.823 -0.040 0.000 1.019 8 V HN 0.738 nan 8.190 nan 0.000 0.468 9 L N 7.017 128.212 121.223 -0.047 0.000 2.349 9 L HA 0.639 4.979 4.340 0.001 0.000 0.275 9 L C 0.516 177.363 176.870 -0.038 0.000 1.115 9 L CA -0.081 54.736 54.840 -0.038 0.000 0.820 9 L CB 0.635 42.679 42.059 -0.025 0.000 1.135 9 L HN 0.740 nan 8.230 nan 0.000 0.445 10 R N 2.031 122.508 120.500 -0.038 0.000 2.740 10 R HA 0.928 5.268 4.340 0.001 0.000 0.273 10 R C -0.374 175.902 176.300 -0.039 0.000 0.998 10 R CA -0.293 55.786 56.100 -0.035 0.000 0.900 10 R CB 2.247 32.529 30.300 -0.030 0.000 1.223 10 R HN 0.710 nan 8.270 nan 0.000 0.466 11 G N 1.329 110.108 108.800 -0.034 0.000 2.295 11 G HA2 -0.109 3.852 3.960 0.001 0.000 0.155 11 G HA3 -0.109 3.852 3.960 0.001 0.000 0.155 11 G C -0.642 174.240 174.900 -0.030 0.000 1.307 11 G CA 0.044 45.123 45.100 -0.034 0.000 1.140 11 G HN 0.477 nan 8.290 nan 0.000 0.470 12 D N -0.286 120.096 120.400 -0.030 0.000 2.218 12 D HA 0.140 4.780 4.640 0.001 0.000 0.204 12 D C 1.288 177.567 176.300 -0.034 0.000 0.976 12 D CA 1.598 55.583 54.000 -0.025 0.000 0.853 12 D CB 0.212 41.002 40.800 -0.017 0.000 0.939 12 D HN 0.317 nan 8.370 nan 0.000 0.481 13 V N -0.949 118.937 119.914 -0.047 0.000 3.126 13 V HA 0.631 4.752 4.120 0.001 0.000 0.314 13 V C -0.082 175.984 176.094 -0.046 0.000 1.138 13 V CA -0.661 61.605 62.300 -0.057 0.000 1.034 13 V CB 2.324 34.091 31.823 -0.094 0.000 1.075 13 V HN 0.180 nan 8.190 nan 0.000 0.442 14 S N -0.233 115.440 115.700 -0.044 0.000 2.643 14 S HA 1.003 5.474 4.470 0.001 0.000 0.270 14 S C -0.468 174.108 174.600 -0.039 0.000 1.166 14 S CA -0.064 58.113 58.200 -0.038 0.000 0.815 14 S CB 1.815 64.996 63.200 -0.032 0.000 1.139 14 S HN 2.349 nan 8.310 nan 0.000 0.472 15 G N -0.304 108.470 108.800 -0.044 0.000 2.369 15 G HA2 0.403 4.364 3.960 0.001 0.000 0.307 15 G HA3 0.403 4.364 3.960 0.001 0.000 0.307 15 G C -1.347 173.497 174.900 -0.094 0.000 1.327 15 G CA -0.294 44.771 45.100 -0.057 0.000 0.963 15 G HN 1.079 nan 8.290 nan 0.000 0.590 16 T N 0.064 114.525 114.554 -0.154 0.000 2.812 16 T HA 0.646 4.997 4.350 0.001 0.000 0.282 16 T C -0.345 174.044 174.700 -0.519 0.000 0.990 16 T CA -0.444 61.463 62.100 -0.323 0.000 0.960 16 T CB 1.792 70.448 68.868 -0.352 0.000 0.948 16 T HN 0.815 nan 8.240 nan 0.000 0.438 17 V N 4.089 123.683 119.914 -0.534 0.000 2.555 17 V HA 0.617 4.738 4.120 0.001 0.000 0.302 17 V C -0.938 174.713 176.094 -0.739 0.000 1.038 17 V CA -0.854 61.129 62.300 -0.528 0.000 0.887 17 V CB 1.289 32.982 31.823 -0.217 0.000 0.991 17 V HN 0.798 nan 8.190 nan 0.000 0.434 18 F N 3.692 123.449 119.950 -0.322 0.000 2.492 18 F HA 0.735 5.262 4.527 0.001 0.000 0.327 18 F C -0.502 175.005 175.800 -0.489 0.000 1.079 18 F CA -0.674 57.185 58.000 -0.235 0.000 0.967 18 F CB 1.705 40.649 39.000 -0.093 0.000 1.169 18 F HN 0.277 nan 8.300 nan 0.000 0.472 19 F N 1.072 121.151 119.950 0.216 0.000 2.507 19 F HA 0.383 4.911 4.527 0.001 0.000 0.328 19 F C -0.502 175.359 175.800 0.101 0.000 1.136 19 F CA -0.968 57.108 58.000 0.126 0.000 0.930 19 F CB 1.368 40.409 39.000 0.067 0.000 1.166 19 F HN 0.348 nan 8.300 nan 0.000 0.436 20 D N 2.888 123.419 120.400 0.219 0.000 2.505 20 D HA 0.250 4.891 4.640 0.001 0.000 0.249 20 D C -1.217 175.160 176.300 0.128 0.000 1.082 20 D CA -0.388 53.697 54.000 0.142 0.000 0.839 20 D CB 2.733 43.584 40.800 0.085 0.000 1.317 20 D HN 0.556 nan 8.370 nan 0.000 0.497 21 Q N 1.983 121.852 119.800 0.115 0.000 2.274 21 Q HA 0.079 4.420 4.340 0.001 0.000 0.268 21 Q C 0.236 176.308 176.000 0.121 0.000 1.015 21 Q CA -0.508 55.366 55.803 0.118 0.000 0.775 21 Q CB 2.211 31.024 28.738 0.124 0.000 1.256 21 Q HN 0.247 nan 8.270 nan 0.000 0.442 22 Q N 2.635 122.492 119.800 0.095 0.000 2.046 22 Q HA -0.074 4.266 4.340 0.001 0.000 0.200 22 Q C -0.419 175.627 176.000 0.077 0.000 0.975 22 Q CA 2.563 58.410 55.803 0.074 0.000 0.836 22 Q CB 0.387 29.156 28.738 0.052 0.000 0.896 22 Q HN 0.771 nan 8.270 nan 0.000 0.428 23 D N -2.916 117.532 120.400 0.080 0.000 2.752 23 D HA 0.155 4.795 4.640 0.001 0.000 0.313 23 D C 0.146 176.485 176.300 0.066 0.000 1.225 23 D CA -0.515 53.513 54.000 0.047 0.000 0.976 23 D CB -0.113 40.693 40.800 0.009 0.000 1.443 23 D HN 0.028 nan 8.370 nan 0.000 0.515 24 E N -0.490 119.689 120.200 -0.034 0.000 2.147 24 E HA -0.215 4.136 4.350 0.001 0.000 0.199 24 E C 1.007 177.647 176.600 0.066 0.000 1.005 24 E CA 1.280 57.675 56.400 -0.007 0.000 0.810 24 E CB 0.018 29.665 29.700 -0.088 0.000 0.736 24 E HN 0.340 nan 8.360 nan 0.000 0.460 25 K N 0.439 120.865 120.400 0.043 0.000 2.374 25 K HA 0.059 4.379 4.320 0.001 0.000 0.196 25 K C 0.571 177.202 176.600 0.051 0.000 1.023 25 K CA -0.043 56.270 56.287 0.043 0.000 1.103 25 K CB 0.763 33.278 32.500 0.024 0.000 0.848 25 K HN 0.010 nan 8.250 nan 0.000 0.528 26 S N 1.520 117.258 115.700 0.064 0.000 2.632 26 S HA 0.374 4.844 4.470 0.001 0.000 0.271 26 S C -2.611 172.033 174.600 0.074 0.000 1.260 26 S CA -1.602 56.635 58.200 0.062 0.000 1.010 26 S CB 1.071 64.307 63.200 0.060 0.000 0.965 26 S HN -0.170 nan 8.310 nan 0.000 0.534 27 P HA 0.219 nan 4.420 nan 0.000 0.269 27 P C -0.896 176.459 177.300 0.092 0.000 1.215 27 P CA -0.512 62.633 63.100 0.075 0.000 0.780 27 P CB 0.314 32.051 31.700 0.063 0.000 0.898 28 V N 3.012 122.993 119.914 0.111 0.000 2.498 28 V HA 0.129 4.249 4.120 0.001 0.000 0.279 28 V C 0.259 176.438 176.094 0.142 0.000 1.048 28 V CA -0.327 62.059 62.300 0.144 0.000 0.967 28 V CB 1.395 33.329 31.823 0.185 0.000 0.988 28 V HN 0.208 nan 8.190 nan 0.000 0.473 29 V N 6.240 126.230 119.914 0.127 0.000 2.370 29 V HA 0.351 4.472 4.120 0.001 0.000 0.279 29 V C -0.043 176.097 176.094 0.077 0.000 1.029 29 V CA -0.496 61.858 62.300 0.090 0.000 0.870 29 V CB 1.593 33.453 31.823 0.061 0.000 0.984 29 V HN 0.615 nan 8.190 nan 0.000 0.451 30 V N 5.055 124.993 119.914 0.040 0.000 2.370 30 V HA 0.688 4.809 4.120 0.001 0.000 0.279 30 V C 0.347 176.401 176.094 -0.067 0.000 1.029 30 V CA -0.113 62.139 62.300 -0.079 0.000 0.870 30 V CB 1.241 33.049 31.823 -0.024 0.000 0.984 30 V HN 1.033 nan 8.190 nan 0.000 0.451 31 S N 2.973 118.634 115.700 -0.065 0.000 2.851 31 S HA 1.048 5.519 4.470 0.001 0.000 0.317 31 S C 0.109 174.752 174.600 0.072 0.000 1.144 31 S CA -0.072 58.141 58.200 0.021 0.000 0.862 31 S CB 1.948 65.190 63.200 0.070 0.000 1.259 31 S HN 2.013 nan 8.310 nan 0.000 0.564 32 G N -0.070 108.823 108.800 0.156 0.000 2.384 32 G HA2 0.220 4.181 3.960 0.001 0.000 0.200 32 G HA3 0.220 4.181 3.960 0.001 0.000 0.200 32 G C -1.168 173.739 174.900 0.010 0.000 1.205 32 G CA -0.109 45.079 45.100 0.146 0.000 1.116 32 G HN 1.030 nan 8.290 nan 0.000 0.547 33 E N -1.602 118.569 120.200 -0.049 0.000 2.354 33 E HA 0.540 4.891 4.350 0.001 0.000 0.283 33 E C -1.398 175.165 176.600 -0.062 0.000 0.938 33 E CA -0.696 55.677 56.400 -0.045 0.000 0.777 33 E CB 2.461 32.157 29.700 -0.008 0.000 1.222 33 E HN 0.748 nan 8.360 nan 0.000 0.423 34 V N 4.474 124.349 119.914 -0.066 0.000 2.483 34 V HA 0.348 4.469 4.120 0.001 0.000 0.297 34 V C -0.546 175.513 176.094 -0.059 0.000 1.027 34 V CA -0.830 61.434 62.300 -0.060 0.000 0.855 34 V CB 1.534 33.316 31.823 -0.068 0.000 0.995 34 V HN 0.586 nan 8.190 nan 0.000 0.424 35 Q N 3.002 122.771 119.800 -0.050 0.000 2.312 35 Q HA 0.680 5.021 4.340 0.001 0.000 0.263 35 Q C 0.523 176.494 176.000 -0.048 0.000 0.995 35 Q CA -0.070 55.708 55.803 -0.043 0.000 0.853 35 Q CB 2.094 30.815 28.738 -0.029 0.000 1.300 35 Q HN 1.176 nan 8.270 nan 0.000 0.448 36 G N 1.886 110.660 108.800 -0.043 0.000 2.176 36 G HA2 -0.219 3.741 3.960 0.001 0.000 0.232 36 G HA3 -0.219 3.741 3.960 0.001 0.000 0.232 36 G C -0.038 174.830 174.900 -0.053 0.000 0.986 36 G CA -0.116 44.960 45.100 -0.040 0.000 0.643 36 G HN 0.537 nan 8.290 nan 0.000 0.522 37 L N 2.396 123.567 121.223 -0.087 0.000 2.485 37 L HA 0.349 4.690 4.340 0.001 0.000 0.275 37 L C 1.676 178.546 176.870 -0.001 0.000 1.207 37 L CA 0.561 55.317 54.840 -0.140 0.000 0.855 37 L CB 0.509 42.433 42.059 -0.224 0.000 1.114 37 L HN 0.434 nan 8.230 nan 0.000 0.485 38 T N 0.671 115.281 114.554 0.094 0.000 2.930 38 T HA 0.081 4.432 4.350 0.001 0.000 0.306 38 T C 0.090 174.929 174.700 0.231 0.000 1.045 38 T CA -0.849 61.350 62.100 0.165 0.000 1.134 38 T CB 0.783 69.756 68.868 0.175 0.000 0.961 38 T HN 0.552 nan 8.240 nan 0.000 0.545 39 K N 1.813 122.281 120.400 0.113 0.000 2.524 39 K HA 0.374 4.694 4.320 0.001 0.000 0.279 39 K C 0.691 177.325 176.600 0.057 0.000 0.993 39 K CA 0.859 57.193 56.287 0.079 0.000 1.030 39 K CB -0.685 31.839 32.500 0.039 0.000 0.891 39 K HN 1.188 nan 8.250 nan 0.000 0.488 40 G N 2.421 111.242 108.800 0.035 0.000 2.353 40 G HA2 -0.097 3.864 3.960 0.001 0.000 0.615 40 G HA3 -0.097 3.864 3.960 0.001 0.000 0.615 40 G C -1.534 173.322 174.900 -0.073 0.000 1.280 40 G CA -0.925 44.149 45.100 -0.043 0.000 1.000 40 G HN 0.484 nan 8.290 nan 0.000 0.516 41 K N 0.809 121.127 120.400 -0.136 0.000 2.205 41 K HA 0.435 4.755 4.320 0.001 0.000 0.279 41 K C -0.615 175.835 176.600 -0.250 0.000 1.027 41 K CA -0.340 55.889 56.287 -0.097 0.000 0.932 41 K CB 0.851 33.325 32.500 -0.042 0.000 1.032 41 K HN 0.602 nan 8.250 nan 0.000 0.466 42 H N 0.219 119.316 119.070 0.044 0.000 2.609 42 H HA 0.168 4.724 4.556 0.001 0.000 0.344 42 H C 0.263 175.651 175.328 0.101 0.000 1.040 42 H CA -0.764 55.335 56.048 0.085 0.000 1.216 42 H CB 1.805 31.616 29.762 0.082 0.000 1.529 42 H HN 0.810 nan 8.280 nan 0.000 0.519 43 G N 2.034 110.969 108.800 0.224 0.000 2.321 43 G HA2 0.113 4.074 3.960 0.001 0.000 0.237 43 G HA3 0.113 4.074 3.960 0.001 0.000 0.237 43 G C -0.859 174.039 174.900 -0.003 0.000 1.282 43 G CA 0.165 45.307 45.100 0.071 0.000 0.886 43 G HN 0.428 nan 8.290 nan 0.000 0.528 44 F N 2.984 122.577 119.950 -0.594 0.000 2.716 44 F HA 0.464 4.991 4.527 0.001 0.000 0.354 44 F C -0.422 175.120 175.800 -0.430 0.000 1.168 44 F CA -0.908 56.903 58.000 -0.314 0.000 1.045 44 F CB 1.154 40.088 39.000 -0.110 0.000 1.311 44 F HN 0.614 nan 8.300 nan 0.000 0.477 45 H N 2.854 121.887 119.070 -0.060 0.000 2.851 45 H HA 0.605 5.161 4.556 0.001 0.000 0.372 45 H C -1.101 174.208 175.328 -0.032 0.000 1.158 45 H CA -1.333 54.654 56.048 -0.102 0.000 1.159 45 H CB 2.070 31.629 29.762 -0.338 0.000 1.757 45 H HN 0.200 nan 8.280 nan 0.000 0.546 46 V N 3.456 123.426 119.914 0.094 0.000 2.455 46 V HA 0.068 4.189 4.120 0.001 0.000 0.273 46 V C 0.322 176.525 176.094 0.182 0.000 1.045 46 V CA -0.181 62.182 62.300 0.105 0.000 0.976 46 V CB -0.121 31.734 31.823 0.052 0.000 0.993 46 V HN 0.748 nan 8.190 nan 0.000 0.475 47 H N 2.781 121.883 119.070 0.054 0.000 2.496 47 H HA 0.208 4.764 4.556 0.001 0.000 0.342 47 H C 0.887 176.192 175.328 -0.038 0.000 1.170 47 H CA -0.425 55.672 56.048 0.082 0.000 1.274 47 H CB 2.177 32.005 29.762 0.110 0.000 1.538 47 H HN 0.751 nan 8.280 nan 0.000 0.542 48 E N 1.760 121.944 120.200 -0.026 0.000 2.058 48 E HA -0.126 4.224 4.350 0.001 0.000 0.194 48 E C -0.480 175.821 176.600 -0.499 0.000 0.997 48 E CA 1.210 57.397 56.400 -0.354 0.000 0.801 48 E CB 0.245 29.509 29.700 -0.726 0.000 0.746 48 E HN 0.257 nan 8.360 nan 0.000 0.450 49 F N -0.845 119.123 119.950 0.030 0.000 2.480 49 F HA 0.433 4.960 4.527 0.001 0.000 0.329 49 F C 0.906 176.687 175.800 -0.031 0.000 1.091 49 F CA -0.731 57.261 58.000 -0.014 0.000 0.972 49 F CB 1.890 40.892 39.000 0.003 0.000 1.150 49 F HN -0.102 nan 8.300 nan 0.000 0.467 50 G N 1.264 110.149 108.800 0.142 0.000 3.581 50 G HA2 0.097 4.058 3.960 0.001 0.000 0.255 50 G HA3 0.097 4.058 3.960 0.001 0.000 0.255 50 G C -0.795 174.136 174.900 0.050 0.000 1.121 50 G CA -0.125 45.004 45.100 0.048 0.000 1.739 50 G HN 0.492 nan 8.290 nan 0.000 0.646 51 D N 0.448 120.893 120.400 0.076 0.000 2.414 51 D HA 0.120 4.761 4.640 0.001 0.000 0.232 51 D C 0.087 176.396 176.300 0.015 0.000 1.070 51 D CA -0.683 53.335 54.000 0.030 0.000 0.839 51 D CB 1.170 41.977 40.800 0.011 0.000 1.079 51 D HN 0.104 nan 8.370 nan 0.000 0.521 52 N N 2.096 120.793 118.700 -0.004 0.000 2.273 52 N HA -0.032 4.709 4.740 0.001 0.000 0.231 52 N C 1.228 176.729 175.510 -0.016 0.000 1.134 52 N CA 0.202 53.244 53.050 -0.012 0.000 0.856 52 N CB 0.297 38.774 38.487 -0.017 0.000 1.068 52 N HN 0.366 nan 8.380 nan 0.000 0.510 53 T N -3.190 111.353 114.554 -0.017 0.000 2.951 53 T HA -0.044 4.306 4.350 0.001 0.000 0.268 53 T C 0.758 175.447 174.700 -0.017 0.000 1.073 53 T CA 0.749 62.837 62.100 -0.020 0.000 1.134 53 T CB -0.194 68.658 68.868 -0.027 0.000 0.884 53 T HN 0.124 nan 8.240 nan 0.000 0.479 54 N N 1.028 119.720 118.700 -0.014 0.000 2.841 54 N HA 0.437 5.178 4.740 0.001 0.000 0.257 54 N C 0.786 176.288 175.510 -0.013 0.000 1.396 54 N CA 0.506 53.548 53.050 -0.012 0.000 0.823 54 N CB 0.403 38.885 38.487 -0.008 0.000 1.162 54 N HN 0.506 nan 8.380 nan 0.000 0.503 55 G N 1.193 109.983 108.800 -0.018 0.000 2.627 55 G HA2 -0.380 3.580 3.960 0.001 0.000 0.312 55 G HA3 -0.380 3.580 3.960 0.001 0.000 0.312 55 G C 0.983 175.862 174.900 -0.035 0.000 1.299 55 G CA 0.533 45.617 45.100 -0.026 0.000 0.989 55 G HN 0.569 nan 8.290 nan 0.000 0.547 56 c N 0.583 119.152 118.600 -0.052 0.000 2.618 56 c HA 0.288 4.858 4.570 0.001 0.000 0.264 56 c C 2.969 177.023 174.090 -0.060 0.000 1.334 56 c CA 1.267 57.546 56.329 -0.083 0.000 1.731 56 c CB -1.333 41.094 42.510 -0.139 0.000 1.852 56 c HN 0.779 nan 8.230 nan 0.000 0.566 57 T N 1.687 116.229 114.554 -0.020 0.000 2.777 57 T HA -0.130 4.221 4.350 0.001 0.000 0.266 57 T C 1.943 176.670 174.700 0.046 0.000 1.040 57 T CA 1.998 64.106 62.100 0.015 0.000 1.141 57 T CB -0.314 68.563 68.868 0.015 0.000 0.868 57 T HN 0.734 nan 8.240 nan 0.000 0.444 58 S N 1.665 117.385 115.700 0.034 0.000 2.603 58 S HA 0.226 4.696 4.470 0.001 0.000 0.229 58 S C 2.167 176.840 174.600 0.122 0.000 0.972 58 S CA 0.461 58.691 58.200 0.051 0.000 0.935 58 S CB -0.417 62.788 63.200 0.010 0.000 0.769 58 S HN 0.489 nan 8.310 nan 0.000 0.536 59 A N 1.579 124.471 122.820 0.120 0.000 2.121 59 A HA 0.454 4.774 4.320 0.001 0.000 0.218 59 A C 1.663 179.438 177.584 0.318 0.000 1.154 59 A CA 0.797 52.945 52.037 0.185 0.000 0.679 59 A CB -1.360 17.672 19.000 0.052 0.000 0.795 59 A HN 1.372 nan 8.150 nan 0.000 0.458 60 G N -1.548 107.435 108.800 0.305 0.000 2.598 60 G HA2 0.198 4.159 3.960 0.001 0.000 0.244 60 G HA3 0.198 4.159 3.960 0.001 0.000 0.244 60 G C 0.445 175.512 174.900 0.278 0.000 1.302 60 G CA -0.034 45.248 45.100 0.303 0.000 0.903 60 G HN 1.660 nan 8.290 nan 0.000 0.575 61 A N -1.113 121.767 122.820 0.100 0.000 2.250 61 A HA 0.698 5.019 4.320 0.001 0.000 0.283 61 A C 0.574 178.026 177.584 -0.220 0.000 1.206 61 A CA 0.396 52.382 52.037 -0.085 0.000 0.840 61 A CB -0.036 18.846 19.000 -0.198 0.000 1.220 61 A HN 1.043 nan 8.150 nan 0.000 0.505 62 H N -0.921 117.824 119.070 -0.542 0.000 3.001 62 H HA 0.059 4.616 4.556 0.001 0.000 0.334 62 H C -0.383 174.754 175.328 -0.319 0.000 1.034 62 H CA -0.115 55.614 56.048 -0.531 0.000 1.420 62 H CB 0.211 29.728 29.762 -0.408 0.000 1.405 62 H HN 0.494 nan 8.280 nan 0.000 0.593 63 F N 3.687 123.533 119.950 -0.174 0.000 2.590 63 F HA -0.047 4.480 4.527 0.000 0.000 0.389 63 F C 0.202 175.918 175.800 -0.140 0.000 1.049 63 F CA -0.295 57.599 58.000 -0.176 0.000 1.199 63 F CB -0.058 38.865 39.000 -0.129 0.000 1.058 63 F HN 0.504 nan 8.300 nan 0.000 0.556 64 N N 7.929 126.301 118.700 -0.547 0.000 2.697 64 N HA 0.300 5.041 4.740 0.001 0.000 0.253 64 N C -2.269 172.996 175.510 -0.408 0.000 1.604 64 N CA -1.448 51.328 53.050 -0.456 0.000 0.772 64 N CB 0.640 38.897 38.487 -0.384 0.000 1.267 64 N HN 0.257 nan 8.380 nan 0.000 0.510 65 P HA -0.005 nan 4.420 nan 0.000 0.225 65 P C 0.360 177.558 177.300 -0.171 0.000 1.156 65 P CA 0.925 63.842 63.100 -0.305 0.000 0.787 65 P CB 0.571 32.086 31.700 -0.309 0.000 0.802 66 E N -0.063 120.034 120.200 -0.173 0.000 2.489 66 E HA 0.020 4.370 4.350 0.001 0.000 0.193 66 E C -0.123 176.441 176.600 -0.060 0.000 1.057 66 E CA -0.145 56.200 56.400 -0.093 0.000 0.866 66 E CB -0.079 29.572 29.700 -0.082 0.000 0.916 66 E HN -0.083 nan 8.360 nan 0.000 0.500 67 K N 1.559 121.920 120.400 -0.065 0.000 3.244 67 K HA -0.163 4.158 4.320 0.001 0.000 0.270 67 K C -0.562 176.042 176.600 0.007 0.000 1.016 67 K CA 0.739 57.007 56.287 -0.032 0.000 0.754 67 K CB -1.676 30.807 32.500 -0.030 0.000 1.326 67 K HN 0.258 nan 8.250 nan 0.000 0.465 68 Q N 0.032 119.866 119.800 0.057 0.000 2.306 68 Q HA 0.352 4.693 4.340 0.001 0.000 0.269 68 Q C 0.096 176.157 176.000 0.102 0.000 1.053 68 Q CA -0.856 54.975 55.803 0.047 0.000 0.879 68 Q CB 1.383 30.120 28.738 -0.003 0.000 1.344 68 Q HN 0.070 nan 8.270 nan 0.000 0.464 69 D N 0.366 120.751 120.400 -0.023 0.000 2.377 69 D HA 0.082 4.722 4.640 0.001 0.000 0.245 69 D C -0.170 175.851 176.300 -0.464 0.000 1.196 69 D CA 0.025 53.979 54.000 -0.076 0.000 0.962 69 D CB 0.349 41.111 40.800 -0.063 0.000 1.127 69 D HN 0.343 nan 8.370 nan 0.000 0.471 70 H N -1.191 117.527 119.070 -0.587 0.000 2.790 70 H HA 0.463 5.020 4.556 0.001 0.000 0.358 70 H C 0.293 175.424 175.328 -0.329 0.000 1.103 70 H CA 0.718 56.349 56.048 -0.694 0.000 1.426 70 H CB 0.417 30.031 29.762 -0.246 0.000 1.424 70 H HN 0.368 nan 8.280 nan 0.000 0.599 71 G N 1.473 109.701 108.800 -0.952 0.000 2.682 71 G HA2 0.483 4.444 3.960 0.001 0.000 0.303 71 G HA3 0.483 4.444 3.960 0.001 0.000 0.303 71 G C -0.466 174.102 174.900 -0.554 0.000 1.341 71 G CA -0.497 44.266 45.100 -0.561 0.000 0.784 71 G HN 0.890 nan 8.290 nan 0.000 0.497 72 G N -0.900 107.759 108.800 -0.235 0.000 2.528 72 G HA2 0.525 4.486 3.960 0.001 0.000 0.289 72 G HA3 0.525 4.486 3.960 0.001 0.000 0.289 72 G C -1.292 173.558 174.900 -0.083 0.000 1.192 72 G CA -0.937 44.096 45.100 -0.111 0.000 0.921 72 G HN 0.310 nan 8.290 nan 0.000 0.512 73 P HA -0.146 nan 4.420 nan 0.000 0.217 73 P C 1.842 179.135 177.300 -0.012 0.000 1.151 73 P CA 2.096 65.196 63.100 0.001 0.000 0.849 73 P CB 0.200 31.920 31.700 0.033 0.000 0.787 74 S N -3.254 112.436 115.700 -0.016 0.000 2.577 74 S HA 0.183 4.654 4.470 0.001 0.000 0.219 74 S C 0.729 175.311 174.600 -0.030 0.000 0.962 74 S CA -0.406 57.785 58.200 -0.016 0.000 0.921 74 S CB -0.685 62.511 63.200 -0.007 0.000 0.789 74 S HN -0.111 nan 8.310 nan 0.000 0.497 75 S N 1.865 117.535 115.700 -0.051 0.000 2.564 75 S HA 0.538 5.008 4.470 0.001 0.000 0.278 75 S C 1.544 176.108 174.600 -0.060 0.000 1.333 75 S CA -0.034 58.128 58.200 -0.063 0.000 1.048 75 S CB 1.088 64.227 63.200 -0.102 0.000 0.900 75 S HN 0.598 nan 8.310 nan 0.000 0.505 76 A N 3.470 126.260 122.820 -0.050 0.000 1.908 76 A HA -0.002 4.318 4.320 0.001 0.000 0.218 76 A C 0.829 178.379 177.584 -0.058 0.000 1.181 76 A CA 1.140 53.150 52.037 -0.044 0.000 0.627 76 A CB -0.262 18.717 19.000 -0.035 0.000 0.818 76 A HN 0.602 nan 8.150 nan 0.000 0.445 77 V N 1.341 121.210 119.914 -0.076 0.000 2.347 77 V HA 0.558 4.678 4.120 0.001 0.000 0.280 77 V C -0.017 175.983 176.094 -0.156 0.000 1.021 77 V CA -0.438 61.804 62.300 -0.097 0.000 0.847 77 V CB 0.613 32.383 31.823 -0.087 0.000 0.990 77 V HN 0.763 nan 8.190 nan 0.000 0.444 78 R N 2.236 122.636 120.500 -0.166 0.000 2.716 78 R HA 0.590 4.930 4.340 0.001 0.000 0.271 78 R C -1.148 175.047 176.300 -0.175 0.000 1.028 78 R CA -1.070 54.880 56.100 -0.249 0.000 0.883 78 R CB 1.365 31.549 30.300 -0.193 0.000 1.250 78 R HN 0.642 nan 8.270 nan 0.000 0.465 79 H N -0.118 118.897 119.070 -0.092 0.000 2.629 79 H HA 0.113 4.669 4.556 0.001 0.000 0.357 79 H C 1.072 176.335 175.328 -0.108 0.000 1.121 79 H CA -0.662 55.332 56.048 -0.090 0.000 1.406 79 H CB 1.733 31.493 29.762 -0.004 0.000 1.456 79 H HN 0.279 nan 8.280 nan 0.000 0.579 80 V N 2.668 122.545 119.914 -0.062 0.000 2.324 80 V HA -0.239 3.881 4.120 0.001 0.000 0.250 80 V C 2.293 178.414 176.094 0.044 0.000 1.060 80 V CA 2.411 64.661 62.300 -0.084 0.000 1.042 80 V CB -0.700 30.956 31.823 -0.278 0.000 0.650 80 V HN 1.087 nan 8.190 nan 0.000 0.450 81 G N -0.765 108.086 108.800 0.084 0.000 2.848 81 G HA2 -0.087 3.874 3.960 0.001 0.000 0.208 81 G HA3 -0.087 3.874 3.960 0.001 0.000 0.208 81 G C 0.209 175.175 174.900 0.110 0.000 1.152 81 G CA -0.047 45.140 45.100 0.145 0.000 0.789 81 G HN 0.461 nan 8.290 nan 0.000 0.531 82 D N 0.921 121.385 120.400 0.108 0.000 2.455 82 D HA 0.156 4.796 4.640 0.001 0.000 0.234 82 D C 1.143 177.531 176.300 0.146 0.000 1.224 82 D CA 0.066 54.141 54.000 0.126 0.000 0.999 82 D CB 0.825 41.609 40.800 -0.028 0.000 1.072 82 D HN 0.160 nan 8.370 nan 0.000 0.514 83 L N 1.110 122.461 121.223 0.212 0.000 2.685 83 L HA 0.229 4.570 4.340 0.001 0.000 0.233 83 L C 1.612 178.611 176.870 0.214 0.000 1.173 83 L CA -0.315 54.658 54.840 0.221 0.000 0.961 83 L CB -0.411 41.839 42.059 0.318 0.000 1.217 83 L HN 0.487 nan 8.230 nan 0.000 0.478 84 G N 1.454 110.369 108.800 0.192 0.000 2.531 84 G HA2 -0.311 3.650 3.960 0.001 0.000 0.274 84 G HA3 -0.311 3.650 3.960 0.001 0.000 0.274 84 G C -0.245 174.732 174.900 0.128 0.000 1.159 84 G CA 0.024 45.217 45.100 0.155 0.000 0.969 84 G HN 0.473 nan 8.290 nan 0.000 0.554 85 N N 0.255 119.008 118.700 0.088 0.000 2.269 85 N HA 0.633 5.373 4.740 0.001 0.000 0.304 85 N C 0.060 175.561 175.510 -0.015 0.000 1.072 85 N CA -0.285 52.803 53.050 0.064 0.000 0.802 85 N CB 2.003 40.523 38.487 0.054 0.000 1.348 85 N HN 0.867 nan 8.380 nan 0.000 0.484 86 I N -2.211 118.325 120.570 -0.057 0.000 2.488 86 I HA 0.540 4.710 4.170 0.001 0.000 0.299 86 I C -0.367 175.747 176.117 -0.006 0.000 0.984 86 I CA -0.543 60.669 61.300 -0.146 0.000 1.250 86 I CB 1.654 39.433 38.000 -0.369 0.000 1.389 86 I HN 0.421 nan 8.210 nan 0.000 0.488 87 E N 4.002 124.191 120.200 -0.019 0.000 2.185 87 E HA 0.602 4.952 4.350 0.001 0.000 0.261 87 E C -1.098 175.520 176.600 0.030 0.000 0.879 87 E CA -1.010 55.407 56.400 0.029 0.000 0.756 87 E CB 1.908 31.611 29.700 0.004 0.000 1.152 87 E HN 0.887 nan 8.360 nan 0.000 0.416 88 A N 4.674 127.546 122.820 0.085 0.000 2.362 88 A HA 0.182 4.503 4.320 0.001 0.000 0.276 88 A C 0.673 178.280 177.584 0.037 0.000 1.153 88 A CA -0.299 51.771 52.037 0.054 0.000 0.813 88 A CB 0.380 19.430 19.000 0.084 0.000 1.081 88 A HN 0.836 nan 8.150 nan 0.000 0.507 89 I N 1.375 121.953 120.570 0.015 0.000 2.500 89 I HA 0.001 4.172 4.170 0.001 0.000 0.252 89 I C 0.981 177.106 176.117 0.012 0.000 1.142 89 I CA 1.495 62.800 61.300 0.009 0.000 1.451 89 I CB -0.004 37.996 38.000 0.000 0.000 1.093 89 I HN 0.839 nan 8.210 nan 0.000 0.430 90 E N -1.137 119.071 120.200 0.014 0.000 2.433 90 E HA 0.305 4.656 4.350 0.001 0.000 0.273 90 E C -1.104 175.509 176.600 0.021 0.000 0.950 90 E CA -0.981 55.428 56.400 0.015 0.000 0.796 90 E CB 0.640 30.344 29.700 0.008 0.000 1.330 90 E HN -0.152 nan 8.360 nan 0.000 0.455 91 D N 0.903 121.316 120.400 0.021 0.000 2.378 91 D HA 0.009 4.650 4.640 0.001 0.000 0.238 91 D C 0.135 176.442 176.300 0.011 0.000 1.180 91 D CA 1.444 55.457 54.000 0.022 0.000 0.895 91 D CB 0.756 41.568 40.800 0.020 0.000 1.192 91 D HN 0.729 nan 8.370 nan 0.000 0.438 92 S N -1.245 114.459 115.700 0.006 0.000 3.462 92 S HA -0.138 4.332 4.470 0.001 0.000 0.370 92 S C 0.528 175.125 174.600 -0.006 0.000 1.028 92 S CA 0.692 58.890 58.200 -0.002 0.000 1.119 92 S CB -1.941 61.259 63.200 0.000 0.000 0.906 92 S HN 0.702 nan 8.310 nan 0.000 0.471 93 G N -0.833 107.962 108.800 -0.008 0.000 3.075 93 G HA2 0.687 4.648 3.960 0.001 0.000 0.253 93 G HA3 0.687 4.648 3.960 0.001 0.000 0.253 93 G C -0.809 174.080 174.900 -0.018 0.000 1.353 93 G CA -0.378 44.716 45.100 -0.010 0.000 1.051 93 G HN 0.932 nan 8.290 nan 0.000 0.553 94 V N 0.718 120.622 119.914 -0.018 0.000 2.334 94 V HA 0.417 4.537 4.120 0.001 0.000 0.281 94 V C -0.144 175.933 176.094 -0.029 0.000 1.016 94 V CA -0.485 61.801 62.300 -0.023 0.000 0.832 94 V CB 1.114 32.927 31.823 -0.016 0.000 0.999 94 V HN 0.671 nan 8.190 nan 0.000 0.439 95 T N 5.703 120.231 114.554 -0.043 0.000 2.744 95 T HA 0.343 4.693 4.350 0.001 0.000 0.291 95 T C 0.031 174.690 174.700 -0.069 0.000 0.957 95 T CA -0.688 61.379 62.100 -0.055 0.000 1.002 95 T CB 0.747 69.574 68.868 -0.069 0.000 0.919 95 T HN 0.343 nan 8.240 nan 0.000 0.468 96 K N 2.797 123.160 120.400 -0.062 0.000 2.276 96 K HA 0.353 4.673 4.320 0.001 0.000 0.283 96 K C -0.313 176.223 176.600 -0.107 0.000 1.044 96 K CA -0.396 55.853 56.287 -0.064 0.000 0.944 96 K CB 1.289 33.765 32.500 -0.041 0.000 1.012 96 K HN 0.331 nan 8.250 nan 0.000 0.472 97 V N 1.997 121.836 119.914 -0.125 0.000 2.407 97 V HA 0.232 4.352 4.120 0.001 0.000 0.278 97 V C 0.283 176.304 176.094 -0.121 0.000 1.037 97 V CA -0.335 61.847 62.300 -0.196 0.000 0.900 97 V CB 1.426 33.092 31.823 -0.261 0.000 0.983 97 V HN 0.741 nan 8.190 nan 0.000 0.459 98 S N 5.992 121.621 115.700 -0.119 0.000 2.673 98 S HA 0.691 5.161 4.470 0.001 0.000 0.256 98 S C -1.057 173.515 174.600 -0.046 0.000 1.141 98 S CA -0.363 57.799 58.200 -0.063 0.000 1.109 98 S CB 0.156 63.329 63.200 -0.044 0.000 1.101 98 S HN 0.546 nan 8.310 nan 0.000 0.471 99 I N 3.181 123.741 120.570 -0.017 0.000 2.686 99 I HA 0.481 4.651 4.170 0.001 0.000 0.295 99 I C -0.483 175.664 176.117 0.050 0.000 1.114 99 I CA -0.531 60.783 61.300 0.024 0.000 1.038 99 I CB 2.421 40.462 38.000 0.067 0.000 1.238 99 I HN 0.473 nan 8.210 nan 0.000 0.420 100 Q N 4.142 123.975 119.800 0.055 0.000 2.330 100 Q HA 0.481 4.821 4.340 0.001 0.000 0.269 100 Q C -1.898 174.147 176.000 0.075 0.000 1.022 100 Q CA -0.594 55.248 55.803 0.065 0.000 0.796 100 Q CB 2.320 31.086 28.738 0.047 0.000 1.271 100 Q HN 0.634 nan 8.270 nan 0.000 0.450 101 D N 0.817 121.273 120.400 0.094 0.000 2.879 101 D HA 0.321 4.962 4.640 0.001 0.000 0.236 101 D C -0.312 176.038 176.300 0.084 0.000 1.171 101 D CA -0.352 53.703 54.000 0.091 0.000 0.868 101 D CB 2.020 42.890 40.800 0.118 0.000 1.598 101 D HN 0.423 nan 8.370 nan 0.000 0.497 102 S N 1.363 117.102 115.700 0.064 0.000 2.503 102 S HA -0.037 4.434 4.470 0.001 0.000 0.217 102 S C 1.446 176.079 174.600 0.055 0.000 0.999 102 S CA 0.098 58.331 58.200 0.056 0.000 0.914 102 S CB 0.203 63.427 63.200 0.039 0.000 0.782 102 S HN 0.481 nan 8.310 nan 0.000 0.520 103 Q N 1.251 121.084 119.800 0.055 0.000 2.107 103 Q HA 0.214 4.555 4.340 0.001 0.000 0.195 103 Q C 1.198 177.241 176.000 0.073 0.000 0.964 103 Q CA 0.326 56.157 55.803 0.047 0.000 0.833 103 Q CB -0.614 28.140 28.738 0.026 0.000 0.910 103 Q HN 0.680 nan 8.270 nan 0.000 0.465 104 I N -0.752 119.878 120.570 0.099 0.000 2.813 104 I HA 0.218 4.388 4.170 0.001 0.000 0.287 104 I C 0.318 176.494 176.117 0.097 0.000 1.196 104 I CA 0.006 61.380 61.300 0.123 0.000 1.421 104 I CB 0.685 38.762 38.000 0.129 0.000 1.365 104 I HN -0.141 nan 8.210 nan 0.000 0.591 105 S N 3.763 119.507 115.700 0.074 0.000 2.651 105 S HA 0.614 5.085 4.470 0.001 0.000 0.279 105 S C 0.015 174.576 174.600 -0.066 0.000 1.148 105 S CA -0.945 57.280 58.200 0.041 0.000 0.837 105 S CB 1.663 64.913 63.200 0.083 0.000 1.138 105 S HN 0.717 nan 8.310 nan 0.000 0.478 106 L N 2.329 123.448 121.223 -0.174 0.000 2.728 106 L HA 0.453 4.794 4.340 0.001 0.000 0.238 106 L C -0.173 176.340 176.870 -0.596 0.000 1.143 106 L CA -0.084 54.527 54.840 -0.382 0.000 0.937 106 L CB -0.102 41.709 42.059 -0.414 0.000 1.225 106 L HN 0.523 nan 8.230 nan 0.000 0.507 107 H N -0.437 118.639 119.070 0.010 0.000 2.895 107 H HA 0.599 5.156 4.556 0.002 0.000 0.373 107 H C 0.333 175.675 175.328 0.024 0.000 1.174 107 H CA -0.011 56.045 56.048 0.013 0.000 1.144 107 H CB 1.920 31.693 29.762 0.019 0.000 1.793 107 H HN 0.079 nan 8.280 nan 0.000 0.551 108 G N 1.558 110.448 108.800 0.149 0.000 2.642 108 G HA2 -0.225 3.735 3.960 0.001 0.000 0.231 108 G HA3 -0.225 3.735 3.960 0.001 0.000 0.231 108 G C -1.553 173.401 174.900 0.090 0.000 1.338 108 G CA -0.123 45.038 45.100 0.102 0.000 0.883 108 G HN 0.500 nan 8.290 nan 0.000 0.570 109 P HA -0.053 nan 4.420 nan 0.000 0.218 109 P C 1.103 178.525 177.300 0.202 0.000 1.148 109 P CA 1.582 64.749 63.100 0.113 0.000 0.822 109 P CB -0.120 31.626 31.700 0.075 0.000 0.784 110 N N -0.588 118.223 118.700 0.184 0.000 2.370 110 N HA 0.007 4.747 4.740 0.001 0.000 0.198 110 N C 0.369 176.044 175.510 0.275 0.000 1.156 110 N CA 0.179 53.404 53.050 0.291 0.000 0.839 110 N CB -0.524 38.055 38.487 0.154 0.000 0.989 110 N HN 0.050 nan 8.380 nan 0.000 0.468 111 S N 0.749 116.513 115.700 0.108 0.000 2.537 111 S HA 0.070 4.541 4.470 0.001 0.000 0.286 111 S C 1.393 175.845 174.600 -0.247 0.000 1.299 111 S CA -0.438 57.727 58.200 -0.058 0.000 1.067 111 S CB 0.161 63.317 63.200 -0.073 0.000 0.864 111 S HN 0.357 nan 8.310 nan 0.000 0.494 112 I N 3.361 123.758 120.570 -0.288 0.000 3.883 112 I HA 0.363 4.533 4.170 0.001 0.000 0.326 112 I C -0.158 175.722 176.117 -0.395 0.000 1.283 112 I CA -0.513 60.525 61.300 -0.436 0.000 1.161 112 I CB 0.011 37.778 38.000 -0.389 0.000 1.012 112 I HN 0.376 nan 8.210 nan 0.000 0.421 113 I N 3.867 124.256 120.570 -0.303 0.000 2.668 113 I HA 0.124 4.295 4.170 0.001 0.000 0.285 113 I C 1.490 177.490 176.117 -0.196 0.000 1.168 113 I CA 1.128 62.291 61.300 -0.228 0.000 1.424 113 I CB -0.402 37.500 38.000 -0.164 0.000 1.377 113 I HN 0.606 nan 8.210 nan 0.000 0.560 114 G N 6.060 114.764 108.800 -0.161 0.000 2.143 114 G HA2 -0.245 3.716 3.960 0.001 0.000 0.249 114 G HA3 -0.245 3.716 3.960 0.001 0.000 0.249 114 G C 0.550 175.374 174.900 -0.126 0.000 0.981 114 G CA -0.157 44.875 45.100 -0.113 0.000 0.665 114 G HN 0.605 nan 8.290 nan 0.000 0.528 115 R N -0.891 119.492 120.500 -0.194 0.000 2.893 115 R HA 0.758 5.099 4.340 0.001 0.000 0.223 115 R C -0.552 175.672 176.300 -0.127 0.000 1.433 115 R CA -0.377 55.606 56.100 -0.195 0.000 1.063 115 R CB 0.663 30.741 30.300 -0.369 0.000 1.758 115 R HN 0.120 nan 8.270 nan 0.000 0.524 116 T N 1.539 116.044 114.554 -0.080 0.000 2.812 116 T HA 0.303 4.653 4.350 0.001 0.000 0.282 116 T C -1.027 173.652 174.700 -0.036 0.000 0.990 116 T CA -0.625 61.447 62.100 -0.047 0.000 0.960 116 T CB 1.355 70.212 68.868 -0.018 0.000 0.948 116 T HN 0.168 nan 8.240 nan 0.000 0.438 117 L N 4.917 126.102 121.223 -0.064 0.000 2.305 117 L HA 0.697 5.038 4.340 0.001 0.000 0.281 117 L C -0.972 175.821 176.870 -0.128 0.000 1.085 117 L CA -0.054 54.731 54.840 -0.093 0.000 0.813 117 L CB 0.755 42.776 42.059 -0.064 0.000 1.157 117 L HN 0.446 nan 8.230 nan 0.000 0.436 118 V N 5.619 125.447 119.914 -0.142 0.000 2.577 118 V HA 0.449 4.569 4.120 0.001 0.000 0.303 118 V C -0.566 175.473 176.094 -0.092 0.000 1.042 118 V CA -0.778 61.412 62.300 -0.183 0.000 0.872 118 V CB 2.005 33.575 31.823 -0.420 0.000 0.998 118 V HN 0.492 nan 8.190 nan 0.000 0.423 119 V N 4.633 124.503 119.914 -0.072 0.000 2.394 119 V HA 0.458 4.579 4.120 0.001 0.000 0.282 119 V C 0.003 176.095 176.094 -0.004 0.000 1.031 119 V CA -0.558 61.791 62.300 0.080 0.000 0.881 119 V CB 1.104 32.987 31.823 0.099 0.000 0.982 119 V HN 0.800 nan 8.190 nan 0.000 0.451 120 H N 2.609 121.779 119.070 0.168 0.000 2.508 120 H HA 0.429 4.985 4.556 0.001 0.000 0.344 120 H C 0.997 176.488 175.328 0.271 0.000 1.192 120 H CA -0.050 56.120 56.048 0.203 0.000 1.290 120 H CB 2.175 32.091 29.762 0.258 0.000 1.571 120 H HN 0.672 nan 8.280 nan 0.000 0.555 121 A N 1.662 124.681 122.820 0.332 0.000 1.929 121 A HA -0.063 4.257 4.320 0.001 0.000 0.216 121 A C 0.373 178.090 177.584 0.222 0.000 1.176 121 A CA 1.100 53.312 52.037 0.293 0.000 0.628 121 A CB 0.096 19.200 19.000 0.174 0.000 0.816 121 A HN 0.613 nan 8.150 nan 0.000 0.444 122 D N -1.408 119.094 120.400 0.169 0.000 2.374 122 D HA 0.481 5.121 4.640 0.001 0.000 0.239 122 D C -2.958 173.358 176.300 0.027 0.000 0.991 122 D CA -1.829 52.192 54.000 0.036 0.000 0.960 122 D CB 0.675 41.505 40.800 0.051 0.000 1.284 122 D HN -0.119 nan 8.370 nan 0.000 0.512 123 P HA 0.042 nan 4.420 nan 0.000 0.268 123 P C -0.362 176.983 177.300 0.075 0.000 1.205 123 P CA -0.095 63.010 63.100 0.008 0.000 0.771 123 P CB 0.488 32.178 31.700 -0.017 0.000 0.858 124 D N 1.950 122.425 120.400 0.125 0.000 2.317 124 D HA 0.002 4.643 4.640 0.001 0.000 0.252 124 D C 0.385 176.782 176.300 0.163 0.000 1.174 124 D CA -0.158 53.960 54.000 0.197 0.000 0.866 124 D CB 0.379 41.380 40.800 0.334 0.000 1.127 124 D HN 0.307 nan 8.370 nan 0.000 0.467 125 D N 3.234 123.724 120.400 0.151 0.000 2.336 125 D HA -0.059 4.582 4.640 0.001 0.000 0.229 125 D C 0.986 177.367 176.300 0.134 0.000 1.061 125 D CA -0.309 53.761 54.000 0.118 0.000 0.875 125 D CB -0.165 40.694 40.800 0.097 0.000 0.904 125 D HN 0.245 nan 8.370 nan 0.000 0.525 126 L N -0.644 120.699 121.223 0.200 0.000 4.232 126 L HA -0.136 4.204 4.340 0.001 0.000 0.415 126 L C 1.564 178.474 176.870 0.067 0.000 1.168 126 L CA 0.829 55.736 54.840 0.111 0.000 0.966 126 L CB -2.126 39.962 42.059 0.047 0.000 2.052 126 L HN 0.530 nan 8.230 nan 0.000 0.887 127 G N -1.573 107.346 108.800 0.198 0.000 2.159 127 G HA2 -0.333 3.628 3.960 0.001 0.000 0.256 127 G HA3 -0.333 3.628 3.960 0.001 0.000 0.256 127 G C 0.702 175.642 174.900 0.067 0.000 0.977 127 G CA 0.352 45.532 45.100 0.134 0.000 0.652 127 G HN 0.462 nan 8.290 nan 0.000 0.531 128 L N 0.374 121.638 121.223 0.069 0.000 2.808 128 L HA 0.370 4.711 4.340 0.001 0.000 0.246 128 L C 2.408 179.313 176.870 0.059 0.000 1.153 128 L CA 0.549 55.417 54.840 0.047 0.000 0.956 128 L CB 0.369 42.447 42.059 0.031 0.000 1.270 128 L HN 0.212 nan 8.230 nan 0.000 0.528 129 G N -0.387 108.467 108.800 0.090 0.000 2.534 129 G HA2 0.148 4.109 3.960 0.001 0.000 0.217 129 G HA3 0.148 4.109 3.960 0.001 0.000 0.217 129 G C 1.406 176.374 174.900 0.114 0.000 1.128 129 G CA 0.764 45.924 45.100 0.101 0.000 0.784 129 G HN 0.474 nan 8.290 nan 0.000 0.542 130 G N -0.383 108.482 108.800 0.108 0.000 2.225 130 G HA2 -0.295 3.666 3.960 0.001 0.000 0.254 130 G HA3 -0.295 3.666 3.960 0.001 0.000 0.254 130 G C 0.463 175.435 174.900 0.119 0.000 0.988 130 G CA 0.743 45.895 45.100 0.086 0.000 0.625 130 G HN 1.096 nan 8.290 nan 0.000 0.527 131 H N 0.213 119.285 119.070 0.004 0.000 2.630 131 H HA 0.731 5.288 4.556 0.001 0.000 0.343 131 H C 1.071 176.398 175.328 -0.002 0.000 1.232 131 H CA 0.172 56.221 56.048 0.001 0.000 1.294 131 H CB 1.141 30.904 29.762 0.002 0.000 1.746 131 H HN -0.018 nan 8.280 nan 0.000 0.593 132 E N 0.554 120.412 120.200 -0.571 0.000 2.268 132 E HA -0.000 4.350 4.350 0.001 0.000 0.195 132 E C 1.861 178.175 176.600 -0.476 0.000 0.995 132 E CA 0.853 57.011 56.400 -0.403 0.000 0.836 132 E CB -0.300 29.282 29.700 -0.197 0.000 0.763 132 E HN 0.686 nan 8.360 nan 0.000 0.491 133 L N -0.464 120.253 121.223 -0.844 0.000 2.418 133 L HA 0.057 4.397 4.340 0.001 0.000 0.218 133 L C 2.314 179.044 176.870 -0.233 0.000 1.125 133 L CA 0.533 55.146 54.840 -0.379 0.000 0.835 133 L CB -0.275 41.704 42.059 -0.132 0.000 0.953 133 L HN 0.085 nan 8.230 nan 0.000 0.454 134 S N 0.370 115.924 115.700 -0.243 0.000 2.370 134 S HA -0.153 4.317 4.470 0.001 0.000 0.226 134 S C 1.876 176.482 174.600 0.009 0.000 1.033 134 S CA 1.370 59.568 58.200 -0.004 0.000 1.011 134 S CB 0.032 63.287 63.200 0.091 0.000 0.852 134 S HN 0.254 nan 8.310 nan 0.000 0.457 135 K N 0.954 121.334 120.400 -0.035 0.000 2.487 135 K HA 0.106 4.427 4.320 0.001 0.000 0.192 135 K C 1.687 178.298 176.600 0.019 0.000 1.027 135 K CA 0.972 57.261 56.287 0.004 0.000 1.054 135 K CB -0.103 32.384 32.500 -0.022 0.000 0.824 135 K HN 0.754 nan 8.250 nan 0.000 0.510 136 T N -3.904 110.621 114.554 -0.048 0.000 3.125 136 T HA -0.027 4.323 4.350 0.001 0.000 0.252 136 T C 1.759 176.285 174.700 -0.290 0.000 0.981 136 T CA 0.642 62.703 62.100 -0.064 0.000 1.069 136 T CB 0.033 68.833 68.868 -0.113 0.000 1.091 136 T HN 0.085 nan 8.240 nan 0.000 0.460 137 T N -1.979 112.318 114.554 -0.428 0.000 3.003 137 T HA 0.499 4.850 4.350 0.001 0.000 0.261 137 T C 1.854 176.143 174.700 -0.686 0.000 1.003 137 T CA 0.792 62.523 62.100 -0.614 0.000 0.917 137 T CB 0.016 68.694 68.868 -0.316 0.000 1.084 137 T HN 1.159 nan 8.240 nan 0.000 0.522 138 G N 2.718 111.155 108.800 -0.604 0.000 2.155 138 G HA2 -0.398 3.563 3.960 0.001 0.000 0.257 138 G HA3 -0.398 3.563 3.960 0.001 0.000 0.257 138 G C 0.323 175.229 174.900 0.009 0.000 0.983 138 G CA 0.498 45.492 45.100 -0.177 0.000 0.676 138 G HN 0.939 nan 8.290 nan 0.000 0.528 139 N N -1.862 116.852 118.700 0.023 0.000 2.725 139 N HA -0.247 4.494 4.740 0.001 0.000 0.249 139 N C 1.369 176.920 175.510 0.068 0.000 1.103 139 N CA 0.921 54.049 53.050 0.130 0.000 0.707 139 N CB -1.085 37.559 38.487 0.261 0.000 1.043 139 N HN 1.507 nan 8.380 nan 0.000 0.553 140 A N 0.279 123.117 122.820 0.031 0.000 2.238 140 A HA 0.435 4.756 4.320 0.001 0.000 0.208 140 A C 1.527 179.215 177.584 0.174 0.000 1.177 140 A CA 1.561 53.645 52.037 0.079 0.000 0.804 140 A CB -0.351 18.677 19.000 0.046 0.000 0.823 140 A HN 1.132 nan 8.150 nan 0.000 0.482 141 G N -1.120 107.778 108.800 0.163 0.000 2.569 141 G HA2 0.116 4.077 3.960 0.001 0.000 0.259 141 G HA3 0.116 4.077 3.960 0.001 0.000 0.259 141 G C 0.652 175.733 174.900 0.302 0.000 1.263 141 G CA -0.178 45.035 45.100 0.189 0.000 0.928 141 G HN 1.493 nan 8.290 nan 0.000 0.572 142 G N -0.611 108.313 108.800 0.206 0.000 2.699 142 G HA2 0.481 4.441 3.960 0.001 0.000 0.246 142 G HA3 0.481 4.441 3.960 0.001 0.000 0.246 142 G C 0.254 175.207 174.900 0.089 0.000 1.219 142 G CA -0.037 45.151 45.100 0.147 0.000 0.866 142 G HN 0.737 nan 8.290 nan 0.000 0.572 143 R N 0.689 121.158 120.500 -0.052 0.000 2.233 143 R HA 0.227 4.568 4.340 0.001 0.000 0.334 143 R C 1.133 177.355 176.300 -0.130 0.000 1.037 143 R CA -0.312 55.641 56.100 -0.245 0.000 0.920 143 R CB 0.881 31.018 30.300 -0.272 0.000 1.137 143 R HN 0.650 nan 8.270 nan 0.000 0.492 144 I N -1.318 119.191 120.570 -0.102 0.000 3.228 144 I HA 0.349 4.520 4.170 0.001 0.000 0.279 144 I C 0.533 176.611 176.117 -0.066 0.000 1.221 144 I CA 0.141 61.411 61.300 -0.050 0.000 1.458 144 I CB 0.494 38.489 38.000 -0.009 0.000 1.105 144 I HN 0.314 nan 8.210 nan 0.000 0.445 145 A N 0.808 123.574 122.820 -0.090 0.000 2.589 145 A HA 0.728 5.049 4.320 0.001 0.000 0.296 145 A C -0.767 176.756 177.584 -0.102 0.000 1.062 145 A CA -0.254 51.736 52.037 -0.077 0.000 0.686 145 A CB 1.077 20.045 19.000 -0.053 0.000 1.282 145 A HN 0.559 nan 8.150 nan 0.000 0.404 146 c N -0.541 118.006 118.600 -0.089 0.000 3.288 146 c HA 1.063 5.633 4.570 0.001 0.000 0.318 146 c C 0.087 174.138 174.090 -0.066 0.000 1.356 146 c CA -0.062 56.208 56.329 -0.098 0.000 1.359 146 c CB 1.243 43.673 42.510 -0.134 0.000 1.688 146 c HN 2.414 nan 8.230 nan 0.000 0.467 147 G N -0.002 108.763 108.800 -0.059 0.000 2.673 147 G HA2 0.610 4.570 3.960 0.001 0.000 0.292 147 G HA3 0.610 4.570 3.960 0.001 0.000 0.292 147 G C -1.620 173.257 174.900 -0.040 0.000 1.450 147 G CA -0.503 44.573 45.100 -0.041 0.000 0.837 147 G HN 1.254 nan 8.290 nan 0.000 0.505 148 V N 1.320 121.213 119.914 -0.034 0.000 2.583 148 V HA 0.273 4.394 4.120 0.001 0.000 0.287 148 V C 0.581 176.647 176.094 -0.046 0.000 1.051 148 V CA -0.258 62.017 62.300 -0.042 0.000 1.010 148 V CB 1.229 33.033 31.823 -0.033 0.000 0.988 148 V HN 0.534 nan 8.190 nan 0.000 0.478 149 I N 4.496 125.015 120.570 -0.086 0.000 2.363 149 I HA 0.403 4.574 4.170 0.001 0.000 0.292 149 I C 0.984 177.043 176.117 -0.096 0.000 1.075 149 I CA 0.574 61.804 61.300 -0.116 0.000 1.333 149 I CB 0.551 38.377 38.000 -0.291 0.000 1.415 149 I HN 0.741 nan 8.210 nan 0.000 0.502 150 G N 6.453 115.231 108.800 -0.038 0.000 2.454 150 G HA2 0.655 4.616 3.960 0.001 0.000 0.329 150 G HA3 0.655 4.616 3.960 0.001 0.000 0.329 150 G C -0.567 174.333 174.900 -0.001 0.000 1.177 150 G CA -0.852 44.236 45.100 -0.021 0.000 0.951 150 G HN 0.412 nan 8.290 nan 0.000 0.485 151 L N 0.854 122.074 121.223 -0.004 0.000 2.455 151 L HA 0.448 4.788 4.340 0.001 0.000 0.272 151 L C 0.856 177.752 176.870 0.044 0.000 1.174 151 L CA -0.181 54.666 54.840 0.013 0.000 0.869 151 L CB 0.921 42.983 42.059 0.005 0.000 1.130 151 L HN 0.593 nan 8.230 nan 0.000 0.474 152 A N 4.083 126.944 122.820 0.069 0.000 2.354 152 A HA 0.503 4.823 4.320 0.001 0.000 0.321 152 A C -0.580 177.045 177.584 0.069 0.000 1.125 152 A CA -0.806 51.284 52.037 0.089 0.000 0.799 152 A CB 1.252 20.342 19.000 0.150 0.000 1.293 152 A HN 0.684 nan 8.150 nan 0.000 0.452 153 K N 1.276 121.712 120.400 0.061 0.000 2.350 153 K HA 0.436 4.757 4.320 0.001 0.000 0.279 153 K C 0.382 177.004 176.600 0.036 0.000 1.027 153 K CA 0.602 56.915 56.287 0.042 0.000 0.969 153 K CB -0.244 32.276 32.500 0.034 0.000 0.954 153 K HN 1.363 nan 8.250 nan 0.000 0.474 154 I N 0.000 120.588 120.570 0.030 0.000 2.984 154 I HA 0.000 4.171 4.170 0.001 0.000 0.288 154 I CA 0.000 61.314 61.300 0.023 0.000 1.566 154 I CB 0.000 38.005 38.000 0.008 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494