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 2xzm_1_V DATA FIRST_RESID 2 DATA SEQUENCE GRVRTKTVKR AAKSLIEHYY SKLTNDFHFN KKILSEVAQV PSKRLRNKIA DATA SEQUENCE GFATHLMKRI QKGPVRGISL KVQEEERERR LDYVPEKSII DIEKVTIDNE DATA SEQUENCE TKEMLKKLGY QNIPGLVSAS A 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.874 174.900 -0.043 0.000 0.946 2 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 3 R N 0.626 121.097 120.500 -0.048 0.000 2.853 3 R HA 0.475 4.815 4.340 0.000 0.000 0.238 3 R C -0.591 175.660 176.300 -0.081 0.000 1.538 3 R CA -0.089 55.974 56.100 -0.062 0.000 1.166 3 R CB 0.074 30.338 30.300 -0.059 0.000 1.201 3 R HN 0.023 nan 8.270 nan 0.000 0.606 4 V N 2.120 121.981 119.914 -0.089 0.000 3.103 4 V HA 0.544 4.664 4.120 0.000 0.000 0.318 4 V C -0.062 175.940 176.094 -0.155 0.000 1.114 4 V CA -1.379 60.852 62.300 -0.116 0.000 1.020 4 V CB 1.877 33.646 31.823 -0.090 0.000 1.085 4 V HN 0.591 nan 8.190 nan 0.000 0.446 5 R N 0.563 120.932 120.500 -0.218 0.000 2.445 5 R HA 0.550 4.890 4.340 0.000 0.000 0.308 5 R C -0.262 175.923 176.300 -0.193 0.000 0.961 5 R CA -0.645 55.295 56.100 -0.266 0.000 0.862 5 R CB 0.673 30.659 30.300 -0.525 0.000 1.144 5 R HN 0.752 nan 8.270 nan 0.000 0.447 6 T N 1.882 116.352 114.554 -0.139 0.000 2.855 6 T HA -0.006 4.344 4.350 0.000 0.000 0.314 6 T C 1.524 176.167 174.700 -0.096 0.000 1.077 6 T CA -0.194 61.850 62.100 -0.092 0.000 1.095 6 T CB 1.049 69.880 68.868 -0.061 0.000 0.987 6 T HN 0.507 nan 8.240 nan 0.000 0.546 7 K N 0.822 121.185 120.400 -0.062 0.000 2.032 7 K HA -0.179 4.141 4.320 0.000 0.000 0.209 7 K C 2.430 179.012 176.600 -0.030 0.000 1.048 7 K CA 1.928 58.187 56.287 -0.046 0.000 0.927 7 K CB -0.617 31.868 32.500 -0.024 0.000 0.712 7 K HN 0.829 nan 8.250 nan 0.000 0.441 8 T N -1.158 113.383 114.554 -0.021 0.000 2.699 8 T HA -0.152 4.198 4.350 0.000 0.000 0.268 8 T C 1.973 176.675 174.700 0.004 0.000 1.036 8 T CA 1.627 63.726 62.100 -0.001 0.000 1.147 8 T CB -0.812 68.056 68.868 -0.000 0.000 0.862 8 T HN 0.026 nan 8.240 nan 0.000 0.446 9 V N 2.074 121.973 119.914 -0.025 0.000 2.332 9 V HA -0.171 3.949 4.120 0.000 0.000 0.248 9 V C 2.889 178.991 176.094 0.013 0.000 1.055 9 V CA 1.813 64.101 62.300 -0.019 0.000 1.038 9 V CB -0.544 31.225 31.823 -0.090 0.000 0.651 9 V HN 0.521 nan 8.190 nan 0.000 0.450 10 K N -0.106 120.259 120.400 -0.058 0.000 2.057 10 K HA -0.119 4.201 4.320 0.000 0.000 0.206 10 K C 2.339 179.031 176.600 0.153 0.000 1.050 10 K CA 1.156 57.468 56.287 0.042 0.000 0.935 10 K CB -0.314 32.149 32.500 -0.061 0.000 0.715 10 K HN 0.373 nan 8.250 nan 0.000 0.439 11 R N 0.740 121.288 120.500 0.080 0.000 2.083 11 R HA -0.142 4.198 4.340 0.000 0.000 0.237 11 R C 2.474 178.832 176.300 0.097 0.000 1.137 11 R CA 1.512 57.660 56.100 0.079 0.000 0.951 11 R CB -0.470 29.861 30.300 0.052 0.000 0.851 11 R HN 0.224 nan 8.270 nan 0.000 0.434 12 A N 1.076 123.954 122.820 0.096 0.000 1.859 12 A HA -0.221 4.099 4.320 0.000 0.000 0.217 12 A C 2.382 180.041 177.584 0.125 0.000 1.198 12 A CA 2.060 54.157 52.037 0.100 0.000 0.629 12 A CB -1.069 17.984 19.000 0.088 0.000 0.830 12 A HN 0.456 nan 8.150 nan 0.000 0.446 13 A N 0.150 123.078 122.820 0.179 0.000 1.917 13 A HA -0.237 4.083 4.320 0.000 0.000 0.219 13 A C 2.056 179.716 177.584 0.127 0.000 1.182 13 A CA 2.823 54.971 52.037 0.186 0.000 0.633 13 A CB -0.501 18.704 19.000 0.342 0.000 0.819 13 A HN 0.638 nan 8.150 nan 0.000 0.448 14 K N 0.417 120.902 120.400 0.142 0.000 2.002 14 K HA -0.076 4.244 4.320 0.000 0.000 0.209 14 K C 1.887 178.515 176.600 0.047 0.000 1.048 14 K CA 2.504 58.842 56.287 0.084 0.000 0.930 14 K CB -0.875 31.681 32.500 0.094 0.000 0.714 14 K HN 0.278 nan 8.250 nan 0.000 0.438 15 S N 0.624 116.359 115.700 0.059 0.000 2.423 15 S HA -0.038 4.432 4.470 0.000 0.000 0.231 15 S C 1.642 176.309 174.600 0.112 0.000 1.014 15 S CA 0.945 59.169 58.200 0.039 0.000 0.965 15 S CB -0.454 62.800 63.200 0.090 0.000 0.785 15 S HN 0.418 nan 8.310 nan 0.000 0.495 16 L N 1.989 123.292 121.223 0.134 0.000 2.005 16 L HA 0.079 4.419 4.340 0.000 0.000 0.207 16 L C 1.882 178.878 176.870 0.209 0.000 1.072 16 L CA 1.681 56.613 54.840 0.152 0.000 0.744 16 L CB -0.642 41.461 42.059 0.073 0.000 0.895 16 L HN 0.231 nan 8.230 nan 0.000 0.433 17 I N -0.137 120.519 120.570 0.144 0.000 2.361 17 I HA -0.259 3.911 4.170 0.000 0.000 0.251 17 I C 2.591 178.792 176.117 0.141 0.000 1.133 17 I CA 1.582 62.980 61.300 0.163 0.000 1.413 17 I CB -0.382 37.672 38.000 0.090 0.000 1.073 17 I HN 0.540 nan 8.210 nan 0.000 0.424 18 E N 0.430 120.655 120.200 0.041 0.000 2.077 18 E HA -0.256 4.094 4.350 0.000 0.000 0.193 18 E C 2.039 178.602 176.600 -0.062 0.000 0.989 18 E CA 1.345 57.697 56.400 -0.080 0.000 0.800 18 E CB 0.066 29.636 29.700 -0.218 0.000 0.746 18 E HN 0.563 nan 8.360 nan 0.000 0.452 19 H N -1.738 117.458 119.070 0.211 0.000 2.451 19 H HA 0.000 4.556 4.556 0.000 0.000 0.294 19 H C 0.691 176.054 175.328 0.058 0.000 1.028 19 H CA 0.888 57.042 56.048 0.176 0.000 1.349 19 H CB 0.277 30.242 29.762 0.338 0.000 1.444 19 H HN 0.267 nan 8.280 nan 0.000 0.538 20 Y N -0.649 119.770 120.300 0.199 0.000 2.584 20 Y HA 0.030 4.580 4.550 0.000 0.000 0.254 20 Y C 1.721 177.696 175.900 0.125 0.000 1.177 20 Y CA -1.179 57.003 58.100 0.137 0.000 1.216 20 Y CB -0.474 38.047 38.460 0.103 0.000 1.172 20 Y HN 0.013 nan 8.280 nan 0.000 0.529 21 Y N 1.266 121.647 120.300 0.134 0.000 2.064 21 Y HA -0.474 4.076 4.550 0.000 0.000 0.262 21 Y C 2.392 178.322 175.900 0.049 0.000 1.243 21 Y CA 2.100 60.241 58.100 0.068 0.000 1.096 21 Y CB -0.794 37.682 38.460 0.026 0.000 0.915 21 Y HN 0.117 nan 8.280 nan 0.000 0.505 22 S N -0.180 115.467 115.700 -0.087 0.000 2.380 22 S HA -0.355 4.115 4.470 0.000 0.000 0.229 22 S C 2.049 176.547 174.600 -0.170 0.000 1.050 22 S CA 2.026 60.116 58.200 -0.184 0.000 1.100 22 S CB -0.559 62.605 63.200 -0.061 0.000 0.984 22 S HN 0.529 nan 8.310 nan 0.000 0.434 23 K N 0.845 121.217 120.400 -0.045 0.000 2.097 23 K HA -0.010 4.310 4.320 0.000 0.000 0.206 23 K C 0.163 176.744 176.600 -0.031 0.000 1.049 23 K CA 0.484 56.769 56.287 -0.004 0.000 0.933 23 K CB -0.331 32.240 32.500 0.117 0.000 0.717 23 K HN 0.289 nan 8.250 nan 0.000 0.442 24 L N 2.428 123.641 121.223 -0.017 0.000 2.540 24 L HA -0.026 4.314 4.340 0.000 0.000 0.276 24 L C 0.373 177.194 176.870 -0.082 0.000 1.212 24 L CA -0.075 54.756 54.840 -0.015 0.000 0.893 24 L CB 0.582 42.666 42.059 0.042 0.000 1.138 24 L HN 0.198 nan 8.230 nan 0.000 0.491 25 T N 0.891 115.418 114.554 -0.044 0.000 2.880 25 T HA 0.172 4.522 4.350 0.000 0.000 0.279 25 T C 0.882 175.573 174.700 -0.015 0.000 0.990 25 T CA -0.717 61.342 62.100 -0.068 0.000 0.938 25 T CB 0.871 69.682 68.868 -0.095 0.000 1.206 25 T HN 0.498 nan 8.240 nan 0.000 0.573 26 N N 1.242 119.933 118.700 -0.014 0.000 2.270 26 N HA 0.041 4.781 4.740 0.000 0.000 0.198 26 N C -0.551 174.994 175.510 0.058 0.000 1.117 26 N CA 0.194 53.254 53.050 0.017 0.000 0.845 26 N CB 0.340 38.827 38.487 0.000 0.000 0.980 26 N HN 0.609 nan 8.380 nan 0.000 0.486 27 D N 0.007 120.458 120.400 0.086 0.000 2.308 27 D HA -0.010 4.630 4.640 0.000 0.000 0.242 27 D C 0.801 177.199 176.300 0.164 0.000 1.059 27 D CA -0.580 53.508 54.000 0.147 0.000 0.830 27 D CB 1.181 42.118 40.800 0.229 0.000 1.161 27 D HN -0.118 nan 8.370 nan 0.000 0.494 28 F N 5.762 125.689 119.950 -0.038 0.000 2.046 28 F HA -0.242 4.285 4.527 0.000 0.000 0.297 28 F C 1.941 177.713 175.800 -0.046 0.000 1.123 28 F CA 1.753 59.697 58.000 -0.092 0.000 1.199 28 F CB -0.439 38.422 39.000 -0.231 0.000 0.972 28 F HN 0.521 nan 8.300 nan 0.000 0.474 29 H N -0.604 118.215 119.070 -0.419 0.000 2.321 29 H HA -0.217 4.339 4.556 0.000 0.000 0.295 29 H C 2.386 177.492 175.328 -0.370 0.000 1.102 29 H CA 2.265 57.971 56.048 -0.570 0.000 1.266 29 H CB -1.316 28.284 29.762 -0.270 0.000 1.363 29 H HN 0.356 nan 8.280 nan 0.000 0.492 30 F N 1.568 121.480 119.950 -0.065 0.000 2.134 30 F HA -0.156 4.371 4.527 0.000 0.000 0.299 30 F C 2.393 178.143 175.800 -0.085 0.000 1.097 30 F CA 1.023 58.989 58.000 -0.057 0.000 1.264 30 F CB -0.186 38.803 39.000 -0.020 0.000 1.001 30 F HN 0.144 nan 8.300 nan 0.000 0.479 31 N N 0.656 119.425 118.700 0.116 0.000 2.106 31 N HA -0.180 4.560 4.740 0.000 0.000 0.188 31 N C 1.998 177.491 175.510 -0.029 0.000 1.029 31 N CA 1.521 54.605 53.050 0.057 0.000 0.848 31 N CB -0.487 38.050 38.487 0.084 0.000 1.007 31 N HN 0.407 nan 8.380 nan 0.000 0.423 32 K N 1.518 121.808 120.400 -0.184 0.000 2.074 32 K HA -0.202 4.118 4.320 0.000 0.000 0.209 32 K C 1.960 178.487 176.600 -0.122 0.000 1.048 32 K CA 1.527 57.694 56.287 -0.201 0.000 0.926 32 K CB -0.198 31.979 32.500 -0.538 0.000 0.713 32 K HN -0.122 nan 8.250 nan 0.000 0.444 33 K N 1.626 121.945 120.400 -0.135 0.000 2.063 33 K HA -0.057 4.263 4.320 0.000 0.000 0.208 33 K C 1.991 178.565 176.600 -0.042 0.000 1.048 33 K CA 1.571 57.803 56.287 -0.092 0.000 0.928 33 K CB -0.354 32.075 32.500 -0.119 0.000 0.713 33 K HN 0.367 nan 8.250 nan 0.000 0.442 34 I N 0.527 121.091 120.570 -0.011 0.000 2.099 34 I HA -0.296 3.874 4.170 0.000 0.000 0.239 34 I C 2.377 178.453 176.117 -0.068 0.000 1.066 34 I CA 1.421 62.713 61.300 -0.013 0.000 1.324 34 I CB -0.369 37.640 38.000 0.014 0.000 1.037 34 I HN 0.241 nan 8.210 nan 0.000 0.401 35 L N -0.049 121.138 121.223 -0.060 0.000 2.089 35 L HA -0.306 4.034 4.340 0.000 0.000 0.213 35 L C 2.631 179.463 176.870 -0.062 0.000 1.079 35 L CA 1.762 56.561 54.840 -0.069 0.000 0.758 35 L CB -0.181 41.872 42.059 -0.009 0.000 0.891 35 L HN 0.204 nan 8.230 nan 0.000 0.433 36 S N -0.794 114.880 115.700 -0.044 0.000 2.387 36 S HA -0.210 4.260 4.470 0.000 0.000 0.226 36 S C 1.804 176.382 174.600 -0.037 0.000 1.026 36 S CA 1.347 59.528 58.200 -0.033 0.000 0.972 36 S CB -0.082 63.100 63.200 -0.030 0.000 0.814 36 S HN 0.529 nan 8.310 nan 0.000 0.477 37 E N 0.141 120.316 120.200 -0.041 0.000 2.285 37 E HA -0.027 4.323 4.350 0.000 0.000 0.194 37 E C 1.544 178.117 176.600 -0.045 0.000 0.997 37 E CA 0.515 56.897 56.400 -0.030 0.000 0.845 37 E CB 0.209 29.900 29.700 -0.015 0.000 0.782 37 E HN 0.305 nan 8.360 nan 0.000 0.491 38 V N 0.418 120.272 119.914 -0.099 0.000 2.788 38 V HA 0.128 4.248 4.120 0.000 0.000 0.251 38 V C 0.824 176.847 176.094 -0.119 0.000 1.068 38 V CA 1.003 63.196 62.300 -0.177 0.000 1.090 38 V CB 0.301 31.859 31.823 -0.441 0.000 0.710 38 V HN 0.357 nan 8.190 nan 0.000 0.467 39 A N -1.315 121.460 122.820 -0.075 0.000 2.594 39 A HA 0.572 4.892 4.320 0.000 0.000 0.307 39 A C -1.204 176.371 177.584 -0.016 0.000 1.203 39 A CA -0.590 51.425 52.037 -0.036 0.000 0.644 39 A CB 0.875 19.856 19.000 -0.032 0.000 1.349 39 A HN 0.120 nan 8.150 nan 0.000 0.510 40 Q N 0.782 120.580 119.800 -0.002 0.000 2.456 40 Q HA 0.473 4.813 4.340 0.000 0.000 0.234 40 Q C -1.387 174.618 176.000 0.008 0.000 1.061 40 Q CA -0.180 55.625 55.803 0.004 0.000 0.896 40 Q CB 1.186 29.928 28.738 0.008 0.000 1.233 40 Q HN 0.365 nan 8.270 nan 0.000 0.506 41 V N 5.676 125.595 119.914 0.008 0.000 2.326 41 V HA 0.142 4.262 4.120 0.000 0.000 0.281 41 V C -1.090 175.012 176.094 0.013 0.000 1.015 41 V CA -1.091 61.218 62.300 0.015 0.000 0.823 41 V CB 1.195 33.029 31.823 0.019 0.000 1.009 41 V HN 0.673 nan 8.190 nan 0.000 0.436 42 P HA -0.088 nan 4.420 nan 0.000 0.210 42 P C 0.907 178.214 177.300 0.012 0.000 1.189 42 P CA 0.789 63.895 63.100 0.011 0.000 0.920 42 P CB 0.221 31.927 31.700 0.010 0.000 0.782 43 S N -0.265 115.444 115.700 0.015 0.000 2.516 43 S HA 0.056 4.526 4.470 0.000 0.000 0.282 43 S C 1.257 175.871 174.600 0.024 0.000 1.286 43 S CA -0.426 57.784 58.200 0.017 0.000 1.066 43 S CB 0.120 63.330 63.200 0.017 0.000 0.884 43 S HN 0.027 nan 8.310 nan 0.000 0.491 44 K N 3.938 124.352 120.400 0.023 0.000 2.063 44 K HA -0.163 4.157 4.320 0.000 0.000 0.208 44 K C 2.312 178.940 176.600 0.047 0.000 1.048 44 K CA 1.389 57.694 56.287 0.030 0.000 0.928 44 K CB -0.151 32.364 32.500 0.025 0.000 0.713 44 K HN 0.661 nan 8.250 nan 0.000 0.442 45 R N 1.585 122.110 120.500 0.043 0.000 2.073 45 R HA -0.111 4.229 4.340 0.000 0.000 0.234 45 R C 2.339 178.672 176.300 0.055 0.000 1.134 45 R CA 1.204 57.334 56.100 0.050 0.000 0.952 45 R CB -0.403 29.916 30.300 0.032 0.000 0.850 45 R HN 0.206 nan 8.270 nan 0.000 0.433 46 L N 1.181 122.429 121.223 0.041 0.000 2.127 46 L HA -0.220 4.120 4.340 0.000 0.000 0.211 46 L C 2.850 179.757 176.870 0.061 0.000 1.089 46 L CA 1.315 56.179 54.840 0.039 0.000 0.757 46 L CB -0.401 41.675 42.059 0.027 0.000 0.899 46 L HN 0.285 nan 8.230 nan 0.000 0.434 47 R N 0.742 121.282 120.500 0.067 0.000 2.083 47 R HA -0.208 4.132 4.340 0.000 0.000 0.237 47 R C 1.801 178.184 176.300 0.138 0.000 1.137 47 R CA 2.216 58.365 56.100 0.081 0.000 0.951 47 R CB -0.984 29.352 30.300 0.060 0.000 0.851 47 R HN 0.553 nan 8.270 nan 0.000 0.434 48 N N 1.365 120.171 118.700 0.175 0.000 2.025 48 N HA -0.171 4.569 4.740 0.000 0.000 0.194 48 N C 1.770 177.406 175.510 0.211 0.000 1.044 48 N CA 1.446 54.682 53.050 0.310 0.000 0.851 48 N CB -0.369 38.292 38.487 0.290 0.000 1.036 48 N HN 0.303 nan 8.380 nan 0.000 0.422 49 K N 0.898 121.362 120.400 0.106 0.000 2.077 49 K HA -0.141 4.179 4.320 0.000 0.000 0.213 49 K C 2.203 178.880 176.600 0.128 0.000 1.051 49 K CA 1.139 57.464 56.287 0.064 0.000 0.929 49 K CB -0.365 32.150 32.500 0.025 0.000 0.715 49 K HN 0.242 nan 8.250 nan 0.000 0.451 50 I N 0.544 121.200 120.570 0.142 0.000 2.252 50 I HA -0.260 3.910 4.170 0.000 0.000 0.245 50 I C 2.553 178.801 176.117 0.219 0.000 1.102 50 I CA 1.105 62.512 61.300 0.179 0.000 1.385 50 I CB -0.364 37.713 38.000 0.130 0.000 1.064 50 I HN 0.162 nan 8.210 nan 0.000 0.414 51 A N 0.888 123.849 122.820 0.235 0.000 1.872 51 A HA -0.034 4.286 4.320 0.000 0.000 0.214 51 A C 2.456 180.230 177.584 0.317 0.000 1.187 51 A CA 1.529 53.739 52.037 0.289 0.000 0.614 51 A CB -1.409 17.805 19.000 0.356 0.000 0.826 51 A HN 0.422 nan 8.150 nan 0.000 0.442 52 G N -1.125 107.811 108.800 0.226 0.000 2.469 52 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 52 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 52 G C 1.452 176.402 174.900 0.084 0.000 1.136 52 G CA 1.398 46.451 45.100 -0.079 0.000 0.759 52 G HN 0.495 nan 8.290 nan 0.000 0.562 53 F N 2.057 122.015 119.950 0.013 0.000 2.219 53 F HA 0.368 4.895 4.527 0.000 0.000 0.294 53 F C 2.709 178.582 175.800 0.122 0.000 1.086 53 F CA 0.786 58.811 58.000 0.042 0.000 1.330 53 F CB -0.397 38.608 39.000 0.009 0.000 1.047 53 F HN 0.205 nan 8.300 nan 0.000 0.495 54 A N -0.315 122.529 122.820 0.041 0.000 1.940 54 A HA -0.189 4.131 4.320 0.000 0.000 0.219 54 A C 2.173 179.727 177.584 -0.049 0.000 1.176 54 A CA 2.357 54.365 52.037 -0.048 0.000 0.631 54 A CB -1.475 17.576 19.000 0.086 0.000 0.814 54 A HN 0.435 nan 8.150 nan 0.000 0.446 55 T N -1.454 113.126 114.554 0.044 0.000 2.821 55 T HA -0.137 4.213 4.350 0.000 0.000 0.267 55 T C 1.810 176.512 174.700 0.003 0.000 1.046 55 T CA 1.754 63.890 62.100 0.061 0.000 1.139 55 T CB -0.408 68.545 68.868 0.142 0.000 0.871 55 T HN 0.818 nan 8.240 nan 0.000 0.454 56 H N 1.567 120.553 119.070 -0.139 0.000 2.290 56 H HA -0.002 4.554 4.556 0.000 0.000 0.298 56 H C 2.000 177.204 175.328 -0.205 0.000 1.087 56 H CA 1.513 57.462 56.048 -0.166 0.000 1.291 56 H CB -0.607 29.035 29.762 -0.200 0.000 1.369 56 H HN 0.244 nan 8.280 nan 0.000 0.492 57 L N -0.510 120.506 121.223 -0.345 0.000 2.129 57 L HA -0.223 4.117 4.340 0.000 0.000 0.212 57 L C 2.502 179.262 176.870 -0.182 0.000 1.087 57 L CA 1.040 55.691 54.840 -0.315 0.000 0.757 57 L CB -0.560 41.322 42.059 -0.294 0.000 0.896 57 L HN 0.409 nan 8.230 nan 0.000 0.434 58 M N 0.187 119.729 119.600 -0.097 0.000 2.108 58 M HA -0.207 4.273 4.480 0.000 0.000 0.261 58 M C 2.113 178.399 176.300 -0.024 0.000 1.066 58 M CA 1.841 57.147 55.300 0.011 0.000 1.107 58 M CB -0.820 31.804 32.600 0.040 0.000 1.356 58 M HN 0.207 nan 8.290 nan 0.000 0.406 59 K N -0.927 119.410 120.400 -0.104 0.000 2.366 59 K HA -0.022 4.298 4.320 0.000 0.000 0.198 59 K C 1.948 178.460 176.600 -0.146 0.000 1.044 59 K CA 0.520 56.742 56.287 -0.110 0.000 0.973 59 K CB 0.078 32.507 32.500 -0.120 0.000 0.767 59 K HN 0.272 nan 8.250 nan 0.000 0.475 60 R N 0.235 120.607 120.500 -0.212 0.000 2.276 60 R HA 0.185 4.525 4.340 0.000 0.000 0.196 60 R C 1.497 177.733 176.300 -0.108 0.000 0.961 60 R CA 0.424 56.415 56.100 -0.182 0.000 1.024 60 R CB 0.273 30.429 30.300 -0.240 0.000 0.940 60 R HN 0.175 nan 8.270 nan 0.000 0.480 61 I N 0.334 120.853 120.570 -0.084 0.000 3.783 61 I HA -0.048 4.122 4.170 0.000 0.000 0.310 61 I C 1.196 177.306 176.117 -0.012 0.000 1.274 61 I CA 0.233 61.493 61.300 -0.066 0.000 1.294 61 I CB 0.176 38.119 38.000 -0.095 0.000 1.051 61 I HN -0.024 nan 8.210 nan 0.000 0.435 62 Q N 1.240 121.039 119.800 -0.003 0.000 2.466 62 Q HA -0.047 4.293 4.340 0.000 0.000 0.210 62 Q C 1.604 177.599 176.000 -0.008 0.000 0.961 62 Q CA 0.708 56.518 55.803 0.012 0.000 0.953 62 Q CB 0.148 28.885 28.738 -0.001 0.000 1.011 62 Q HN 0.525 nan 8.270 nan 0.000 0.516 63 K N -1.536 118.850 120.400 -0.025 0.000 2.403 63 K HA 0.117 4.437 4.320 0.000 0.000 0.199 63 K C 0.985 177.569 176.600 -0.027 0.000 1.199 63 K CA 0.910 57.181 56.287 -0.027 0.000 0.924 63 K CB 0.734 33.211 32.500 -0.038 0.000 1.137 63 K HN 0.144 nan 8.250 nan 0.000 0.510 64 G N 1.293 110.069 108.800 -0.040 0.000 2.475 64 G HA2 -0.172 3.788 3.960 0.000 0.000 0.209 64 G HA3 -0.172 3.788 3.960 0.000 0.000 0.209 64 G C -2.167 172.702 174.900 -0.051 0.000 1.127 64 G CA -0.034 45.039 45.100 -0.045 0.000 0.681 64 G HN 0.359 nan 8.290 nan 0.000 0.517 65 P HA 0.534 nan 4.420 nan 0.000 0.271 65 P C -0.675 176.601 177.300 -0.040 0.000 1.380 65 P CA 0.307 63.387 63.100 -0.034 0.000 0.992 65 P CB 1.031 32.717 31.700 -0.022 0.000 1.230 66 V N 4.815 124.699 119.914 -0.049 0.000 2.327 66 V HA 0.225 4.345 4.120 0.000 0.000 0.272 66 V C 0.749 176.822 176.094 -0.036 0.000 1.019 66 V CA -0.883 61.386 62.300 -0.051 0.000 0.814 66 V CB 0.925 32.697 31.823 -0.086 0.000 1.040 66 V HN 0.417 nan 8.190 nan 0.000 0.440 67 R N 2.914 123.406 120.500 -0.014 0.000 2.734 67 R HA 0.458 4.798 4.340 0.000 0.000 0.266 67 R C 1.449 177.749 176.300 -0.001 0.000 1.044 67 R CA 1.572 57.670 56.100 -0.005 0.000 1.128 67 R CB 0.356 30.661 30.300 0.009 0.000 1.010 67 R HN 1.024 nan 8.270 nan 0.000 0.461 68 G N 2.555 111.355 108.800 -0.001 0.000 2.302 68 G HA2 -0.300 3.660 3.960 0.000 0.000 0.263 68 G HA3 -0.300 3.660 3.960 0.000 0.000 0.263 68 G C 0.188 175.080 174.900 -0.012 0.000 0.995 68 G CA 0.561 45.663 45.100 0.003 0.000 0.622 68 G HN 0.505 nan 8.290 nan 0.000 0.538 69 I N 1.470 122.021 120.570 -0.033 0.000 2.525 69 I HA 0.539 4.709 4.170 0.000 0.000 0.301 69 I C 0.184 176.256 176.117 -0.075 0.000 0.992 69 I CA -0.403 60.862 61.300 -0.059 0.000 1.162 69 I CB 2.136 40.086 38.000 -0.083 0.000 1.332 69 I HN 0.281 nan 8.210 nan 0.000 0.458 70 S N 6.380 122.029 115.700 -0.084 0.000 2.659 70 S HA 0.565 5.035 4.470 0.000 0.000 0.312 70 S C -0.489 174.050 174.600 -0.100 0.000 1.114 70 S CA -0.714 57.437 58.200 -0.081 0.000 1.063 70 S CB 1.119 64.283 63.200 -0.059 0.000 0.996 70 S HN 0.568 nan 8.310 nan 0.000 0.478 71 L N 2.762 123.915 121.223 -0.116 0.000 3.154 71 L HA 0.311 4.651 4.340 0.000 0.000 0.266 71 L C 1.094 177.926 176.870 -0.063 0.000 1.300 71 L CA -0.601 54.167 54.840 -0.120 0.000 1.028 71 L CB -0.285 41.629 42.059 -0.243 0.000 1.412 71 L HN 0.658 nan 8.230 nan 0.000 0.564 72 K N 0.240 120.612 120.400 -0.046 0.000 2.551 72 K HA -0.310 4.010 4.320 0.000 0.000 0.219 72 K C 1.776 178.366 176.600 -0.016 0.000 0.676 72 K CA 2.483 58.754 56.287 -0.026 0.000 0.864 72 K CB -1.110 31.379 32.500 -0.018 0.000 0.310 72 K HN 0.031 nan 8.250 nan 0.000 1.031 73 V N 1.301 121.211 119.914 -0.007 0.000 2.236 73 V HA -0.402 3.718 4.120 0.000 0.000 0.255 73 V C 2.493 178.592 176.094 0.008 0.000 1.068 73 V CA 2.498 64.797 62.300 -0.001 0.000 1.044 73 V CB -0.888 30.937 31.823 0.003 0.000 0.653 73 V HN 0.428 nan 8.190 nan 0.000 0.448 74 Q N -0.482 119.332 119.800 0.024 0.000 2.012 74 Q HA -0.284 4.056 4.340 0.000 0.000 0.211 74 Q C 2.154 178.179 176.000 0.041 0.000 1.009 74 Q CA 2.483 58.323 55.803 0.061 0.000 0.866 74 Q CB -0.204 28.605 28.738 0.119 0.000 0.945 74 Q HN 0.777 nan 8.270 nan 0.000 0.414 75 E N -0.551 119.647 120.200 -0.004 0.000 2.592 75 E HA 0.002 4.352 4.350 0.000 0.000 0.184 75 E C 1.863 178.452 176.600 -0.019 0.000 1.056 75 E CA -0.144 56.247 56.400 -0.014 0.000 1.151 75 E CB 0.108 29.774 29.700 -0.056 0.000 1.435 75 E HN 0.207 nan 8.360 nan 0.000 0.496 76 E N 1.452 121.632 120.200 -0.033 0.000 2.217 76 E HA -0.328 4.022 4.350 0.000 0.000 0.219 76 E C 1.902 178.497 176.600 -0.008 0.000 1.070 76 E CA 1.931 58.319 56.400 -0.021 0.000 0.889 76 E CB -0.199 29.485 29.700 -0.027 0.000 0.768 76 E HN 0.306 nan 8.360 nan 0.000 0.465 77 E N -0.035 120.158 120.200 -0.011 0.000 2.076 77 E HA -0.057 4.293 4.350 0.000 0.000 0.190 77 E C 2.061 178.650 176.600 -0.019 0.000 0.979 77 E CA 0.172 56.563 56.400 -0.014 0.000 0.807 77 E CB -0.048 29.641 29.700 -0.019 0.000 0.761 77 E HN 0.166 nan 8.360 nan 0.000 0.454 78 R N 0.904 121.397 120.500 -0.012 0.000 2.341 78 R HA -0.139 4.201 4.340 0.000 0.000 0.213 78 R C 1.869 178.168 176.300 -0.002 0.000 1.082 78 R CA 0.694 56.787 56.100 -0.011 0.000 1.017 78 R CB -0.016 30.285 30.300 0.000 0.000 0.860 78 R HN 0.102 nan 8.270 nan 0.000 0.473 79 E N 1.027 121.231 120.200 0.006 0.000 2.076 79 E HA -0.089 4.261 4.350 0.000 0.000 0.190 79 E C 1.753 178.386 176.600 0.055 0.000 0.979 79 E CA 1.159 57.574 56.400 0.026 0.000 0.807 79 E CB 0.173 29.887 29.700 0.024 0.000 0.761 79 E HN 0.141 nan 8.360 nan 0.000 0.454 80 R N -0.081 120.443 120.500 0.041 0.000 2.092 80 R HA 0.030 4.370 4.340 0.000 0.000 0.231 80 R C 2.390 178.627 176.300 -0.105 0.000 1.119 80 R CA 1.216 57.350 56.100 0.057 0.000 0.970 80 R CB -0.227 30.046 30.300 -0.045 0.000 0.864 80 R HN 0.105 nan 8.270 nan 0.000 0.440 81 R N 0.520 120.951 120.500 -0.114 0.000 2.249 81 R HA -0.057 4.283 4.340 0.000 0.000 0.230 81 R C 0.647 176.925 176.300 -0.038 0.000 1.121 81 R CA 0.796 56.823 56.100 -0.122 0.000 0.997 81 R CB -0.076 30.177 30.300 -0.078 0.000 0.867 81 R HN 0.175 nan 8.270 nan 0.000 0.465 82 L N 1.957 123.194 121.223 0.024 0.000 2.825 82 L HA 0.198 4.538 4.340 0.000 0.000 0.236 82 L C -0.483 176.453 176.870 0.111 0.000 1.301 82 L CA -0.262 54.611 54.840 0.055 0.000 0.977 82 L CB 0.504 42.583 42.059 0.033 0.000 1.300 82 L HN 0.171 nan 8.230 nan 0.000 0.486 83 D N -1.440 119.086 120.400 0.210 0.000 4.559 83 D HA -0.083 4.557 4.640 0.000 0.000 0.212 83 D C -0.620 175.879 176.300 0.332 0.000 1.399 83 D CA -0.229 53.907 54.000 0.226 0.000 0.822 83 D CB -0.632 40.264 40.800 0.160 0.000 1.402 83 D HN 0.119 nan 8.370 nan 0.000 0.901 84 Y N 0.040 120.339 120.300 -0.002 0.000 2.768 84 Y HA 0.274 4.824 4.550 -0.000 0.000 0.249 84 Y C 0.167 176.066 175.900 -0.002 0.000 1.146 84 Y CA -0.501 57.598 58.100 -0.002 0.000 1.171 84 Y CB 1.312 39.771 38.460 -0.002 0.000 1.249 84 Y HN -0.012 nan 8.280 nan 0.000 0.567 85 V N 4.350 124.337 119.914 0.122 0.000 2.277 85 V HA 0.399 4.519 4.120 0.000 0.000 0.269 85 V C -1.584 174.532 176.094 0.037 0.000 1.036 85 V CA -1.097 61.246 62.300 0.071 0.000 0.821 85 V CB 0.127 31.983 31.823 0.055 0.000 1.052 85 V HN 0.198 nan 8.190 nan 0.000 0.462 86 P HA 0.700 nan 4.420 nan 0.000 0.292 86 P C -0.237 177.070 177.300 0.012 0.000 1.304 86 P CA -0.420 62.687 63.100 0.010 0.000 0.848 86 P CB 3.298 34.999 31.700 0.001 0.000 1.260 87 E N -0.997 119.206 120.200 0.006 0.000 2.684 87 E HA 0.172 4.522 4.350 0.000 0.000 0.204 87 E C -0.391 176.212 176.600 0.004 0.000 0.900 87 E CA 0.748 57.152 56.400 0.006 0.000 1.481 87 E CB 0.515 30.219 29.700 0.006 0.000 1.468 87 E HN 0.186 nan 8.360 nan 0.000 0.778 88 K N 1.265 121.666 120.400 0.001 0.000 2.687 88 K HA 0.257 4.577 4.320 0.000 0.000 0.249 88 K C -1.163 175.436 176.600 -0.002 0.000 0.994 88 K CA -0.270 56.018 56.287 0.000 0.000 0.913 88 K CB 1.492 33.993 32.500 0.001 0.000 1.202 88 K HN 0.223 nan 8.250 nan 0.000 0.460 89 S N 2.820 118.518 115.700 -0.003 0.000 3.116 89 S HA -0.092 4.378 4.470 0.000 0.000 0.367 89 S C 1.558 176.155 174.600 -0.006 0.000 1.202 89 S CA -0.047 58.149 58.200 -0.006 0.000 1.018 89 S CB -0.329 62.868 63.200 -0.005 0.000 0.726 89 S HN 0.565 nan 8.310 nan 0.000 0.506 90 I N 2.457 123.021 120.570 -0.009 0.000 2.908 90 I HA -0.141 4.029 4.170 0.000 0.000 0.271 90 I C 0.884 176.997 176.117 -0.007 0.000 1.275 90 I CA 0.807 62.102 61.300 -0.008 0.000 1.446 90 I CB -1.077 36.916 38.000 -0.011 0.000 1.092 90 I HN 0.707 nan 8.210 nan 0.000 0.482 91 I N -1.795 118.771 120.570 -0.006 0.000 2.330 91 I HA 0.371 4.541 4.170 0.000 0.000 0.289 91 I C -0.530 175.586 176.117 -0.002 0.000 1.001 91 I CA -0.519 60.778 61.300 -0.004 0.000 1.193 91 I CB 1.143 39.140 38.000 -0.005 0.000 1.345 91 I HN -0.167 nan 8.210 nan 0.000 0.461 92 D N 7.124 127.524 120.400 -0.000 0.000 2.468 92 D HA 0.309 4.949 4.640 0.000 0.000 0.218 92 D C 1.392 177.694 176.300 0.003 0.000 1.155 92 D CA -0.180 53.820 54.000 0.001 0.000 0.924 92 D CB 1.085 41.886 40.800 0.001 0.000 1.029 92 D HN 0.622 nan 8.370 nan 0.000 0.515 93 I N 1.542 122.114 120.570 0.004 0.000 2.423 93 I HA -0.244 3.926 4.170 0.000 0.000 0.254 93 I C 1.977 178.098 176.117 0.007 0.000 1.151 93 I CA 0.603 61.906 61.300 0.006 0.000 1.421 93 I CB -0.099 37.904 38.000 0.006 0.000 1.079 93 I HN 0.252 nan 8.210 nan 0.000 0.431 94 E N 1.882 122.085 120.200 0.005 0.000 1.984 94 E HA -0.128 4.222 4.350 0.000 0.000 0.203 94 E C 1.110 177.714 176.600 0.006 0.000 0.998 94 E CA 1.056 57.459 56.400 0.005 0.000 0.865 94 E CB -0.324 29.378 29.700 0.004 0.000 0.806 94 E HN 0.350 nan 8.360 nan 0.000 0.504 95 K N 1.195 121.598 120.400 0.005 0.000 2.201 95 K HA 0.339 4.659 4.320 0.000 0.000 0.278 95 K C -0.894 175.709 176.600 0.005 0.000 1.027 95 K CA -0.195 56.095 56.287 0.005 0.000 0.909 95 K CB 0.949 33.451 32.500 0.004 0.000 1.062 95 K HN -0.110 nan 8.250 nan 0.000 0.465 96 V N 2.029 121.947 119.914 0.007 0.000 3.102 96 V HA 0.452 4.572 4.120 0.000 0.000 0.312 96 V C -0.551 175.547 176.094 0.006 0.000 1.135 96 V CA -0.966 61.338 62.300 0.007 0.000 1.022 96 V CB 2.290 34.118 31.823 0.009 0.000 1.056 96 V HN 0.889 nan 8.190 nan 0.000 0.436 97 T N 2.654 117.211 114.554 0.005 0.000 2.887 97 T HA 0.807 5.157 4.350 0.000 0.000 0.288 97 T C -0.649 174.054 174.700 0.005 0.000 1.021 97 T CA -0.305 61.798 62.100 0.004 0.000 1.000 97 T CB 1.639 70.508 68.868 0.002 0.000 1.034 97 T HN 0.448 nan 8.240 nan 0.000 0.467 98 I N 2.309 122.882 120.570 0.005 0.000 2.730 98 I HA 0.412 4.582 4.170 0.000 0.000 0.298 98 I C -0.327 175.792 176.117 0.003 0.000 1.089 98 I CA -1.016 60.286 61.300 0.005 0.000 1.041 98 I CB 2.174 40.179 38.000 0.009 0.000 1.235 98 I HN 0.735 nan 8.210 nan 0.000 0.423 99 D N 3.718 124.119 120.400 0.002 0.000 2.569 99 D HA 0.246 4.886 4.640 0.000 0.000 0.266 99 D C 0.283 176.584 176.300 0.001 0.000 1.164 99 D CA -0.570 53.430 54.000 0.001 0.000 1.071 99 D CB 0.558 41.358 40.800 -0.001 0.000 1.183 99 D HN 0.483 nan 8.370 nan 0.000 0.613 100 N N 1.045 119.746 118.700 0.001 0.000 2.002 100 N HA -0.253 4.487 4.740 0.000 0.000 0.199 100 N C 1.239 176.749 175.510 0.001 0.000 1.060 100 N CA 1.445 54.496 53.050 0.001 0.000 0.867 100 N CB -0.767 37.720 38.487 0.000 0.000 1.069 100 N HN 0.510 nan 8.380 nan 0.000 0.430 101 E N 0.779 120.978 120.200 -0.001 0.000 2.068 101 E HA -0.190 4.160 4.350 0.000 0.000 0.207 101 E C 2.152 178.749 176.600 -0.004 0.000 1.032 101 E CA 1.818 58.216 56.400 -0.003 0.000 0.839 101 E CB -1.241 28.456 29.700 -0.005 0.000 0.758 101 E HN 0.487 nan 8.360 nan 0.000 0.457 102 T N 1.571 116.122 114.554 -0.004 0.000 2.665 102 T HA -0.210 4.140 4.350 0.000 0.000 0.268 102 T C 1.927 176.626 174.700 -0.001 0.000 1.035 102 T CA 1.973 64.070 62.100 -0.006 0.000 1.151 102 T CB -0.204 68.662 68.868 -0.004 0.000 0.862 102 T HN 0.183 nan 8.240 nan 0.000 0.438 103 K N 0.511 120.913 120.400 0.004 0.000 2.097 103 K HA -0.112 4.208 4.320 0.000 0.000 0.206 103 K C 2.400 179.006 176.600 0.010 0.000 1.049 103 K CA 0.976 57.269 56.287 0.010 0.000 0.933 103 K CB 0.034 32.540 32.500 0.011 0.000 0.717 103 K HN 0.188 nan 8.250 nan 0.000 0.442 104 E N 0.555 120.758 120.200 0.005 0.000 2.085 104 E HA -0.230 4.120 4.350 0.000 0.000 0.194 104 E C 1.830 178.431 176.600 0.002 0.000 0.994 104 E CA 1.072 57.475 56.400 0.004 0.000 0.801 104 E CB -0.093 29.607 29.700 0.001 0.000 0.743 104 E HN 0.402 nan 8.360 nan 0.000 0.453 105 M N 0.302 119.899 119.600 -0.004 0.000 2.200 105 M HA -0.101 4.379 4.480 0.000 0.000 0.265 105 M C 2.091 178.383 176.300 -0.013 0.000 1.066 105 M CA 1.026 56.318 55.300 -0.014 0.000 1.127 105 M CB -0.152 32.433 32.600 -0.025 0.000 1.379 105 M HN 0.045 nan 8.290 nan 0.000 0.420 106 L N 0.129 121.351 121.223 -0.001 0.000 2.093 106 L HA -0.193 4.147 4.340 0.000 0.000 0.208 106 L C 2.368 179.274 176.870 0.059 0.000 1.085 106 L CA 1.106 55.960 54.840 0.024 0.000 0.755 106 L CB -0.653 41.429 42.059 0.038 0.000 0.904 106 L HN 0.250 nan 8.230 nan 0.000 0.435 107 K N -0.166 120.258 120.400 0.041 0.000 2.283 107 K HA -0.095 4.225 4.320 0.000 0.000 0.202 107 K C 2.002 178.628 176.600 0.044 0.000 1.048 107 K CA 0.637 56.950 56.287 0.044 0.000 0.948 107 K CB 0.117 32.633 32.500 0.028 0.000 0.742 107 K HN 0.221 nan 8.250 nan 0.000 0.458 108 K N 0.720 121.140 120.400 0.034 0.000 2.067 108 K HA -0.048 4.272 4.320 0.000 0.000 0.203 108 K C 2.034 178.663 176.600 0.047 0.000 1.048 108 K CA 0.541 56.845 56.287 0.028 0.000 0.954 108 K CB -0.368 32.138 32.500 0.010 0.000 0.737 108 K HN 0.040 nan 8.250 nan 0.000 0.444 109 L N 0.578 121.828 121.223 0.046 0.000 2.265 109 L HA -0.090 4.250 4.340 0.000 0.000 0.215 109 L C 1.207 178.235 176.870 0.264 0.000 1.117 109 L CA 2.074 56.957 54.840 0.071 0.000 0.782 109 L CB -0.444 41.555 42.059 -0.100 0.000 0.914 109 L HN 0.583 nan 8.230 nan 0.000 0.441 110 G N -2.853 106.075 108.800 0.212 0.000 2.217 110 G HA2 -0.374 3.586 3.960 0.000 0.000 0.246 110 G HA3 -0.374 3.586 3.960 0.000 0.000 0.246 110 G C 0.674 175.687 174.900 0.187 0.000 0.990 110 G CA 0.360 45.564 45.100 0.174 0.000 0.627 110 G HN 0.323 nan 8.290 nan 0.000 0.522 111 Y N 2.123 122.422 120.300 -0.001 0.000 2.578 111 Y HA 0.101 4.651 4.550 0.000 0.000 0.297 111 Y C 2.687 178.586 175.900 -0.001 0.000 1.176 111 Y CA 1.034 59.133 58.100 -0.001 0.000 1.315 111 Y CB -0.497 37.963 38.460 -0.001 0.000 1.031 111 Y HN 0.746 nan 8.280 nan 0.000 0.524 112 Q N 0.598 120.485 119.800 0.144 0.000 2.167 112 Q HA -0.286 4.054 4.340 0.000 0.000 0.218 112 Q C -0.376 175.659 176.000 0.058 0.000 1.033 112 Q CA 2.197 58.047 55.803 0.079 0.000 0.918 112 Q CB -0.510 28.259 28.738 0.051 0.000 1.019 112 Q HN 0.262 nan 8.270 nan 0.000 0.417 113 N N 0.240 118.965 118.700 0.043 0.000 2.500 113 N HA 0.469 5.209 4.740 0.000 0.000 0.291 113 N C -0.841 174.677 175.510 0.013 0.000 1.092 113 N CA -0.253 52.813 53.050 0.027 0.000 0.890 113 N CB 1.840 40.336 38.487 0.015 0.000 1.466 113 N HN 0.352 nan 8.380 nan 0.000 0.507 114 I N -0.824 119.758 120.570 0.019 0.000 3.784 114 I HA 0.519 4.689 4.170 0.000 0.000 0.282 114 I C -1.854 174.270 176.117 0.011 0.000 1.135 114 I CA -2.099 59.205 61.300 0.007 0.000 1.237 114 I CB 0.078 38.084 38.000 0.010 0.000 1.324 114 I HN 0.036 nan 8.210 nan 0.000 0.437 115 P HA 0.200 nan 4.420 nan 0.000 0.262 115 P C -0.596 176.712 177.300 0.014 0.000 1.647 115 P CA 0.279 63.385 63.100 0.010 0.000 0.865 115 P CB -0.634 31.071 31.700 0.008 0.000 1.834 116 G N 0.263 109.073 108.800 0.017 0.000 2.719 116 G HA2 0.465 4.425 3.960 0.000 0.000 0.284 116 G HA3 0.465 4.425 3.960 0.000 0.000 0.284 116 G C -1.138 173.771 174.900 0.015 0.000 1.488 116 G CA -0.429 44.681 45.100 0.017 0.000 1.139 116 G HN 0.096 nan 8.290 nan 0.000 0.552 117 L N 2.147 123.376 121.223 0.010 0.000 2.326 117 L HA 0.447 4.787 4.340 0.000 0.000 0.278 117 L C 0.294 177.169 176.870 0.008 0.000 1.092 117 L CA -0.906 53.940 54.840 0.009 0.000 0.810 117 L CB 1.678 43.740 42.059 0.006 0.000 1.153 117 L HN 0.168 nan 8.230 nan 0.000 0.439 118 V N 1.703 121.622 119.914 0.008 0.000 2.644 118 V HA 0.394 4.514 4.120 0.000 0.000 0.295 118 V C 0.174 176.271 176.094 0.005 0.000 1.053 118 V CA -0.495 61.809 62.300 0.007 0.000 0.987 118 V CB 1.654 33.481 31.823 0.008 0.000 1.006 118 V HN 0.899 nan 8.190 nan 0.000 0.472 119 S N 2.342 118.045 115.700 0.004 0.000 2.561 119 S HA 0.858 5.328 4.470 0.000 0.000 0.303 119 S C -0.385 174.216 174.600 0.002 0.000 1.110 119 S CA -0.523 57.678 58.200 0.003 0.000 1.034 119 S CB 1.709 64.910 63.200 0.002 0.000 1.010 119 S HN 1.184 nan 8.310 nan 0.000 0.482 120 A N 2.412 125.233 122.820 0.002 0.000 2.279 120 A HA 0.874 5.194 4.320 0.000 0.000 0.303 120 A C 0.278 177.863 177.584 0.001 0.000 1.108 120 A CA -0.641 51.397 52.037 0.002 0.000 0.830 120 A CB 0.627 19.628 19.000 0.002 0.000 1.106 120 A HN 1.642 nan 8.150 nan 0.000 0.493 121 S N 0.003 115.704 115.700 0.001 0.000 2.547 121 S HA 0.774 5.244 4.470 0.000 0.000 0.281 121 S C -0.271 174.329 174.600 0.000 0.000 1.118 121 S CA -0.087 58.113 58.200 0.001 0.000 0.947 121 S CB 1.380 64.581 63.200 0.000 0.000 1.053 121 S HN 1.771 nan 8.310 nan 0.000 0.482 122 A N 0.000 122.820 122.820 0.000 0.000 2.254 122 A HA 0.000 4.320 4.320 0.000 0.000 0.244 122 A CA 0.000 52.037 52.037 0.000 0.000 0.836 122 A CB 0.000 19.000 19.000 0.000 0.000 0.831 122 A HN 0.000 nan 8.150 nan 0.000 0.486