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 1blx_1_B DATA FIRST_RESID 6 DATA SEQUENCE VCVGDRLSGA AARGDVQEVR RLLHRELVHP DALNRFGKTA LQVMMFGSPA DATA SEQUENCE VALELLKQGA SPNVQDASGT SPVHDAARTG FLDTLKVLVE HGADVNALDS DATA SEQUENCE TGSLPIHLAI REGHSSVVSF LAPESDLHHR DASGLTPLEL ARQRGAQNLM DATA SEQUENCE DILQGHMMIP 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.063 176.094 -0.052 0.000 1.182 6 V CA 0.000 62.264 62.300 -0.061 0.000 1.235 6 V CB 0.000 31.793 31.823 -0.050 0.000 1.184 7 C N 2.475 121.752 119.300 -0.038 0.000 2.504 7 C HA 0.195 4.655 4.460 0.000 0.000 0.279 7 C C 2.257 177.234 174.990 -0.021 0.000 1.358 7 C CA 1.909 60.908 59.018 -0.031 0.000 1.747 7 C CB -0.568 27.157 27.740 -0.026 0.000 2.037 7 C HN 1.956 nan 8.230 nan 0.000 0.503 8 V N 1.197 121.101 119.914 -0.017 0.000 2.515 8 V HA 0.178 4.298 4.120 0.000 0.000 0.250 8 V C 2.584 178.673 176.094 -0.009 0.000 1.058 8 V CA 2.353 64.646 62.300 -0.010 0.000 1.064 8 V CB -1.895 29.925 31.823 -0.005 0.000 0.675 8 V HN 0.498 nan 8.190 nan 0.000 0.461 9 G N 0.020 108.813 108.800 -0.012 0.000 2.408 9 G HA2 -0.190 3.771 3.960 0.000 0.000 0.217 9 G HA3 -0.190 3.771 3.960 0.000 0.000 0.217 9 G C 1.193 176.093 174.900 0.001 0.000 1.150 9 G CA 0.923 46.019 45.100 -0.006 0.000 0.776 9 G HN 0.510 nan 8.290 nan 0.000 0.542 10 D N 0.447 120.841 120.400 -0.010 0.000 2.097 10 D HA -0.062 4.578 4.640 0.000 0.000 0.195 10 D C 2.695 179.003 176.300 0.013 0.000 0.989 10 D CA 0.577 54.580 54.000 0.004 0.000 0.827 10 D CB -0.111 40.679 40.800 -0.016 0.000 0.966 10 D HN 0.123 nan 8.370 nan 0.000 0.456 11 R N 0.346 120.847 120.500 0.001 0.000 2.075 11 R HA -0.036 4.305 4.340 0.000 0.000 0.232 11 R C 2.447 178.745 176.300 -0.003 0.000 1.126 11 R CA 0.265 56.364 56.100 -0.000 0.000 0.963 11 R CB -0.913 29.383 30.300 -0.006 0.000 0.858 11 R HN 0.288 nan 8.270 nan 0.000 0.435 12 L N 1.396 122.615 121.223 -0.006 0.000 2.056 12 L HA -0.149 4.191 4.340 0.000 0.000 0.207 12 L C 2.402 179.263 176.870 -0.014 0.000 1.078 12 L CA 1.904 56.735 54.840 -0.015 0.000 0.749 12 L CB -0.329 41.722 42.059 -0.014 0.000 0.901 12 L HN 0.249 nan 8.230 nan 0.000 0.433 13 S N -1.102 114.600 115.700 0.003 0.000 2.414 13 S HA -0.060 4.410 4.470 0.000 0.000 0.227 13 S C 1.989 176.596 174.600 0.012 0.000 1.022 13 S CA 0.637 58.843 58.200 0.010 0.000 0.958 13 S CB -0.665 62.559 63.200 0.041 0.000 0.797 13 S HN 0.469 nan 8.310 nan 0.000 0.493 14 G N 1.684 110.496 108.800 0.021 0.000 2.421 14 G HA2 0.033 3.993 3.960 0.000 0.000 0.216 14 G HA3 0.033 3.993 3.960 0.000 0.000 0.216 14 G C 1.696 176.593 174.900 -0.004 0.000 1.171 14 G CA 0.853 45.964 45.100 0.018 0.000 0.775 14 G HN 0.773 nan 8.290 nan 0.000 0.543 15 A N 1.174 123.986 122.820 -0.013 0.000 1.877 15 A HA 0.266 4.586 4.320 0.000 0.000 0.216 15 A C 2.825 180.383 177.584 -0.044 0.000 1.186 15 A CA 2.329 54.351 52.037 -0.026 0.000 0.620 15 A CB -0.831 18.153 19.000 -0.027 0.000 0.822 15 A HN 0.803 nan 8.150 nan 0.000 0.443 16 A N -0.261 122.528 122.820 -0.052 0.000 1.902 16 A HA 0.189 4.509 4.320 0.000 0.000 0.217 16 A C 2.445 179.972 177.584 -0.094 0.000 1.181 16 A CA 1.988 53.973 52.037 -0.087 0.000 0.623 16 A CB -0.900 18.043 19.000 -0.095 0.000 0.818 16 A HN 1.070 nan 8.150 nan 0.000 0.443 17 A N -0.528 122.255 122.820 -0.060 0.000 2.066 17 A HA -0.051 4.269 4.320 0.000 0.000 0.218 17 A C 2.108 179.669 177.584 -0.040 0.000 1.157 17 A CA 1.056 53.065 52.037 -0.047 0.000 0.670 17 A CB -0.342 18.651 19.000 -0.012 0.000 0.804 17 A HN 0.519 nan 8.150 nan 0.000 0.453 18 R N -1.163 119.315 120.500 -0.036 0.000 2.299 18 R HA 0.131 4.471 4.340 0.000 0.000 0.197 18 R C 1.253 177.524 176.300 -0.049 0.000 0.971 18 R CA 0.497 56.577 56.100 -0.033 0.000 1.030 18 R CB -0.162 30.125 30.300 -0.022 0.000 0.932 18 R HN 0.634 nan 8.270 nan 0.000 0.477 19 G N 2.034 110.792 108.800 -0.070 0.000 2.179 19 G HA2 -0.272 3.688 3.960 0.000 0.000 0.257 19 G HA3 -0.272 3.688 3.960 0.000 0.000 0.257 19 G C -0.320 174.542 174.900 -0.064 0.000 1.010 19 G CA 0.398 45.447 45.100 -0.084 0.000 0.736 19 G HN 0.352 nan 8.290 nan 0.000 0.513 20 D N 0.453 120.822 120.400 -0.051 0.000 2.470 20 D HA 0.386 5.026 4.640 0.000 0.000 0.226 20 D C 1.644 177.920 176.300 -0.040 0.000 1.196 20 D CA -0.027 53.949 54.000 -0.038 0.000 0.979 20 D CB 0.665 41.448 40.800 -0.029 0.000 1.059 20 D HN 0.067 nan 8.370 nan 0.000 0.515 21 V N 3.349 123.239 119.914 -0.041 0.000 2.548 21 V HA -0.198 3.922 4.120 0.000 0.000 0.249 21 V C 2.344 178.427 176.094 -0.019 0.000 1.055 21 V CA 1.102 63.379 62.300 -0.038 0.000 1.065 21 V CB -0.319 31.481 31.823 -0.038 0.000 0.681 21 V HN 0.397 nan 8.190 nan 0.000 0.462 22 Q N 0.266 120.057 119.800 -0.016 0.000 2.124 22 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 22 Q C 2.201 178.199 176.000 -0.004 0.000 0.977 22 Q CA 1.895 57.696 55.803 -0.005 0.000 0.850 22 Q CB -0.290 28.444 28.738 -0.007 0.000 0.901 22 Q HN 0.696 nan 8.270 nan 0.000 0.429 23 E N -1.032 119.160 120.200 -0.012 0.000 2.107 23 E HA -0.079 4.271 4.350 0.000 0.000 0.191 23 E C 1.733 178.321 176.600 -0.021 0.000 0.982 23 E CA 0.810 57.202 56.400 -0.013 0.000 0.809 23 E CB -0.082 29.609 29.700 -0.015 0.000 0.756 23 E HN 0.153 nan 8.360 nan 0.000 0.459 24 V N 1.221 121.117 119.914 -0.030 0.000 2.255 24 V HA -0.300 3.820 4.120 0.000 0.000 0.247 24 V C 2.456 178.523 176.094 -0.046 0.000 1.051 24 V CA 2.336 64.608 62.300 -0.046 0.000 1.018 24 V CB -0.536 31.252 31.823 -0.058 0.000 0.641 24 V HN 0.286 nan 8.190 nan 0.000 0.445 25 R N -0.284 120.215 120.500 -0.003 0.000 2.081 25 R HA -0.126 4.214 4.340 0.000 0.000 0.235 25 R C 2.536 178.876 176.300 0.065 0.000 1.131 25 R CA 1.204 57.348 56.100 0.073 0.000 0.960 25 R CB -0.399 29.975 30.300 0.124 0.000 0.856 25 R HN 0.485 nan 8.270 nan 0.000 0.436 26 R N 0.987 121.504 120.500 0.030 0.000 2.070 26 R HA -0.106 4.234 4.340 0.000 0.000 0.233 26 R C 2.450 178.749 176.300 -0.002 0.000 1.137 26 R CA 1.223 57.336 56.100 0.023 0.000 0.945 26 R CB -1.062 29.244 30.300 0.010 0.000 0.845 26 R HN 0.263 nan 8.270 nan 0.000 0.430 27 L N 0.756 121.963 121.223 -0.026 0.000 2.042 27 L HA -0.170 4.170 4.340 0.000 0.000 0.210 27 L C 2.568 179.392 176.870 -0.077 0.000 1.076 27 L CA 1.248 56.064 54.840 -0.040 0.000 0.749 27 L CB -0.512 41.524 42.059 -0.039 0.000 0.893 27 L HN 0.081 nan 8.230 nan 0.000 0.432 28 L N -1.732 119.402 121.223 -0.147 0.000 2.095 28 L HA -0.138 4.202 4.340 0.000 0.000 0.204 28 L C 2.289 178.975 176.870 -0.307 0.000 1.080 28 L CA 1.199 55.872 54.840 -0.278 0.000 0.759 28 L CB -0.456 41.329 42.059 -0.456 0.000 0.914 28 L HN 0.263 nan 8.230 nan 0.000 0.439 29 H N -1.640 117.415 119.070 -0.024 0.000 2.516 29 H HA 0.134 4.690 4.556 0.000 0.000 0.284 29 H C 2.044 177.362 175.328 -0.017 0.000 0.999 29 H CA 0.052 56.087 56.048 -0.022 0.000 1.303 29 H CB 0.487 30.236 29.762 -0.022 0.000 1.452 29 H HN -0.014 nan 8.280 nan 0.000 0.530 30 R N 0.555 121.108 120.500 0.088 0.000 2.140 30 R HA 0.061 4.401 4.340 0.000 0.000 0.213 30 R C 0.820 177.133 176.300 0.022 0.000 1.059 30 R CA 0.741 56.870 56.100 0.049 0.000 1.000 30 R CB 0.279 30.600 30.300 0.035 0.000 0.910 30 R HN 0.402 nan 8.270 nan 0.000 0.455 31 E N 0.280 120.483 120.200 0.006 0.000 2.498 31 E HA 0.114 4.464 4.350 0.000 0.000 0.203 31 E C -0.000 176.593 176.600 -0.011 0.000 1.013 31 E CA -0.511 55.888 56.400 -0.003 0.000 0.927 31 E CB 0.299 29.996 29.700 -0.006 0.000 1.012 31 E HN -0.089 nan 8.360 nan 0.000 0.482 32 L N 0.778 121.988 121.223 -0.022 0.000 3.678 32 L HA -0.189 4.151 4.340 0.000 0.000 0.425 32 L C -0.229 176.617 176.870 -0.040 0.000 1.240 32 L CA 0.418 55.237 54.840 -0.035 0.000 0.876 32 L CB -2.216 39.836 42.059 -0.011 0.000 1.766 32 L HN -0.100 nan 8.230 nan 0.000 0.917 33 V N -0.095 119.792 119.914 -0.045 0.000 2.834 33 V HA 0.165 4.285 4.120 0.000 0.000 0.301 33 V C 1.097 177.189 176.094 -0.003 0.000 1.066 33 V CA -0.659 61.634 62.300 -0.011 0.000 1.052 33 V CB 1.441 33.255 31.823 -0.015 0.000 1.021 33 V HN 0.350 nan 8.190 nan 0.000 0.480 34 H N 6.827 125.875 119.070 -0.037 0.000 2.722 34 H HA 0.180 4.736 4.556 0.000 0.000 0.328 34 H C -1.643 173.661 175.328 -0.040 0.000 1.067 34 H CA -1.794 54.234 56.048 -0.034 0.000 1.447 34 H CB 1.908 31.657 29.762 -0.022 0.000 1.469 34 H HN 0.376 nan 8.280 nan 0.000 0.544 35 P HA -0.049 nan 4.420 nan 0.000 0.226 35 P C 0.244 177.632 177.300 0.148 0.000 1.153 35 P CA 0.696 63.825 63.100 0.049 0.000 0.777 35 P CB 0.558 32.228 31.700 -0.050 0.000 0.794 36 D N -0.269 120.345 120.400 0.356 0.000 2.358 36 D HA 0.215 4.855 4.640 0.000 0.000 0.224 36 D C 0.654 176.963 176.300 0.014 0.000 1.123 36 D CA -0.126 53.964 54.000 0.151 0.000 0.833 36 D CB -0.199 40.675 40.800 0.124 0.000 0.946 36 D HN 0.084 nan 8.370 nan 0.000 0.505 37 A N 0.627 123.469 122.820 0.036 0.000 2.531 37 A HA 0.150 4.471 4.320 0.000 0.000 0.236 37 A C 0.086 177.662 177.584 -0.014 0.000 1.062 37 A CA -0.097 51.926 52.037 -0.023 0.000 0.760 37 A CB 0.255 19.260 19.000 0.009 0.000 0.995 37 A HN 0.084 nan 8.150 nan 0.000 0.501 38 L N 2.907 124.113 121.223 -0.030 0.000 2.326 38 L HA 0.211 4.551 4.340 0.000 0.000 0.278 38 L C 1.111 177.973 176.870 -0.014 0.000 1.092 38 L CA 0.166 54.997 54.840 -0.015 0.000 0.810 38 L CB 0.467 42.513 42.059 -0.023 0.000 1.153 38 L HN 0.970 nan 8.230 nan 0.000 0.439 39 N N 2.942 121.646 118.700 0.007 0.000 2.366 39 N HA 0.201 4.941 4.740 0.000 0.000 0.277 39 N C 0.827 176.285 175.510 -0.086 0.000 1.275 39 N CA -0.669 52.373 53.050 -0.014 0.000 0.964 39 N CB 0.748 39.271 38.487 0.059 0.000 1.167 39 N HN 0.597 nan 8.380 nan 0.000 0.568 40 R N -0.929 119.429 120.500 -0.236 0.000 2.237 40 R HA -0.020 4.320 4.340 0.000 0.000 0.219 40 R C 0.255 176.241 176.300 -0.524 0.000 1.080 40 R CA 1.088 56.947 56.100 -0.401 0.000 0.995 40 R CB -0.499 29.484 30.300 -0.528 0.000 0.875 40 R HN 0.489 nan 8.270 nan 0.000 0.462 41 F N 0.897 120.848 119.950 0.002 0.000 2.732 41 F HA 0.383 4.910 4.527 0.000 0.000 0.303 41 F C 1.496 177.299 175.800 0.004 0.000 1.110 41 F CA 0.244 58.247 58.000 0.004 0.000 1.355 41 F CB 0.554 39.559 39.000 0.008 0.000 1.081 41 F HN 0.305 nan 8.300 nan 0.000 0.565 42 G N 0.235 109.086 108.800 0.084 0.000 2.136 42 G HA2 -0.244 3.716 3.960 0.000 0.000 0.242 42 G HA3 -0.244 3.716 3.960 0.000 0.000 0.242 42 G C 0.227 175.172 174.900 0.074 0.000 0.989 42 G CA -0.192 44.946 45.100 0.063 0.000 0.682 42 G HN 0.177 nan 8.290 nan 0.000 0.522 43 K N 0.586 121.045 120.400 0.098 0.000 2.281 43 K HA 0.715 5.035 4.320 0.000 0.000 0.242 43 K C 0.710 177.350 176.600 0.066 0.000 0.971 43 K CA 0.027 56.367 56.287 0.088 0.000 0.834 43 K CB 1.522 34.089 32.500 0.112 0.000 1.181 43 K HN 0.427 nan 8.250 nan 0.000 0.435 44 T N -2.640 111.947 114.554 0.055 0.000 2.824 44 T HA 0.387 4.737 4.350 0.000 0.000 0.277 44 T C 1.365 176.087 174.700 0.036 0.000 0.975 44 T CA -0.141 61.983 62.100 0.041 0.000 0.966 44 T CB 1.179 70.071 68.868 0.040 0.000 1.054 44 T HN 0.463 nan 8.240 nan 0.000 0.533 45 A N 0.236 123.064 122.820 0.014 0.000 1.933 45 A HA 0.054 4.374 4.320 0.000 0.000 0.218 45 A C 2.153 179.708 177.584 -0.049 0.000 1.175 45 A CA 1.207 53.235 52.037 -0.016 0.000 0.628 45 A CB -1.028 17.953 19.000 -0.031 0.000 0.814 45 A HN 0.755 nan 8.150 nan 0.000 0.444 46 L N -0.165 121.036 121.223 -0.036 0.000 2.201 46 L HA -0.158 4.182 4.340 0.000 0.000 0.212 46 L C 2.484 179.358 176.870 0.006 0.000 1.105 46 L CA 1.797 56.600 54.840 -0.061 0.000 0.775 46 L CB -0.444 41.606 42.059 -0.015 0.000 0.913 46 L HN 0.479 nan 8.230 nan 0.000 0.440 47 Q N -1.294 118.554 119.800 0.080 0.000 2.167 47 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 47 Q C 1.771 177.908 176.000 0.228 0.000 0.970 47 Q CA 1.834 57.744 55.803 0.178 0.000 0.855 47 Q CB -0.047 28.767 28.738 0.127 0.000 0.911 47 Q HN 0.606 nan 8.270 nan 0.000 0.438 48 V N -2.596 117.375 119.914 0.095 0.000 3.477 48 V HA 0.215 4.335 4.120 0.000 0.000 0.297 48 V C 0.732 176.820 176.094 -0.010 0.000 1.433 48 V CA -0.443 61.916 62.300 0.097 0.000 1.052 48 V CB -0.432 31.430 31.823 0.066 0.000 0.895 48 V HN 0.200 nan 8.190 nan 0.000 0.438 49 M N -0.211 119.262 119.600 -0.212 0.000 2.252 49 M HA 0.272 4.752 4.480 0.000 0.000 0.321 49 M C 0.388 176.455 176.300 -0.389 0.000 1.070 49 M CA 0.104 55.198 55.300 -0.343 0.000 1.143 49 M CB 0.149 32.469 32.600 -0.467 0.000 1.498 49 M HN 0.262 nan 8.290 nan 0.000 0.445 50 M N 2.738 122.191 119.600 -0.245 0.000 2.685 50 M HA 0.042 4.522 4.480 0.000 0.000 0.344 50 M C -0.800 175.322 176.300 -0.297 0.000 1.754 50 M CA 0.428 55.619 55.300 -0.181 0.000 1.263 50 M CB -0.044 32.463 32.600 -0.155 0.000 2.042 50 M HN 0.837 nan 8.290 nan 0.000 0.459 51 F N 2.709 122.582 119.950 -0.127 0.000 2.604 51 F HA 0.087 4.614 4.527 0.000 0.000 0.298 51 F C 2.041 177.613 175.800 -0.380 0.000 1.131 51 F CA 0.982 58.908 58.000 -0.124 0.000 1.457 51 F CB 0.102 39.131 39.000 0.049 0.000 1.095 51 F HN 0.747 nan 8.300 nan 0.000 0.574 52 G N -1.455 106.912 108.800 -0.722 0.000 3.314 52 G HA2 0.032 3.992 3.960 0.000 0.000 0.238 52 G HA3 0.032 3.992 3.960 0.000 0.000 0.238 52 G C 0.261 174.788 174.900 -0.620 0.000 1.184 52 G CA 0.046 44.288 45.100 -1.430 0.000 0.806 52 G HN 0.161 nan 8.290 nan 0.000 0.536 53 S N 1.313 116.788 115.700 -0.375 0.000 2.426 53 S HA 0.434 4.904 4.470 0.000 0.000 0.236 53 S C -0.952 173.537 174.600 -0.186 0.000 1.368 53 S CA -1.448 56.610 58.200 -0.237 0.000 1.154 53 S CB 1.375 64.454 63.200 -0.202 0.000 1.037 53 S HN 0.035 nan 8.310 nan 0.000 0.481 54 P HA -0.113 nan 4.420 nan 0.000 0.218 54 P C 1.341 178.584 177.300 -0.094 0.000 1.146 54 P CA 1.151 64.191 63.100 -0.100 0.000 0.813 54 P CB 0.056 31.719 31.700 -0.062 0.000 0.778 55 A N -0.129 122.637 122.820 -0.089 0.000 1.902 55 A HA -0.120 4.200 4.320 0.000 0.000 0.217 55 A C 2.447 179.980 177.584 -0.085 0.000 1.181 55 A CA 1.771 53.765 52.037 -0.071 0.000 0.623 55 A CB -1.605 17.360 19.000 -0.059 0.000 0.818 55 A HN 0.067 nan 8.150 nan 0.000 0.443 56 V N 0.015 119.862 119.914 -0.112 0.000 2.255 56 V HA -0.296 3.824 4.120 0.000 0.000 0.247 56 V C 3.089 179.096 176.094 -0.144 0.000 1.051 56 V CA 2.106 64.329 62.300 -0.128 0.000 1.018 56 V CB -1.426 30.303 31.823 -0.156 0.000 0.641 56 V HN 0.627 nan 8.190 nan 0.000 0.445 57 A N -0.464 122.254 122.820 -0.170 0.000 1.892 57 A HA -0.238 4.082 4.320 0.000 0.000 0.218 57 A C 2.314 179.795 177.584 -0.172 0.000 1.188 57 A CA 2.215 54.149 52.037 -0.171 0.000 0.631 57 A CB -0.708 18.203 19.000 -0.148 0.000 0.822 57 A HN 0.462 nan 8.150 nan 0.000 0.447 58 L N -0.740 120.394 121.223 -0.149 0.000 2.042 58 L HA -0.190 4.150 4.340 0.000 0.000 0.210 58 L C 2.632 179.425 176.870 -0.127 0.000 1.076 58 L CA 1.952 56.697 54.840 -0.158 0.000 0.749 58 L CB -0.534 41.477 42.059 -0.080 0.000 0.893 58 L HN 0.458 nan 8.230 nan 0.000 0.432 59 E N -0.369 119.782 120.200 -0.081 0.000 2.072 59 E HA -0.205 4.145 4.350 0.000 0.000 0.191 59 E C 2.193 178.741 176.600 -0.087 0.000 0.985 59 E CA 0.780 57.157 56.400 -0.037 0.000 0.801 59 E CB -0.163 29.520 29.700 -0.028 0.000 0.750 59 E HN 0.301 nan 8.360 nan 0.000 0.452 60 L N 0.644 121.798 121.223 -0.115 0.000 2.017 60 L HA -0.127 4.213 4.340 0.000 0.000 0.208 60 L C 2.501 179.301 176.870 -0.118 0.000 1.073 60 L CA 1.329 56.100 54.840 -0.116 0.000 0.745 60 L CB -1.226 40.767 42.059 -0.111 0.000 0.894 60 L HN 0.125 nan 8.230 nan 0.000 0.432 61 L N -0.971 120.149 121.223 -0.173 0.000 2.093 61 L HA -0.213 4.127 4.340 0.000 0.000 0.208 61 L C 2.415 179.206 176.870 -0.131 0.000 1.085 61 L CA 1.034 55.747 54.840 -0.212 0.000 0.755 61 L CB -0.420 41.323 42.059 -0.527 0.000 0.904 61 L HN 0.187 nan 8.230 nan 0.000 0.435 62 K N -0.387 119.944 120.400 -0.114 0.000 2.209 62 K HA -0.226 4.094 4.320 0.000 0.000 0.204 62 K C 1.978 178.589 176.600 0.017 0.000 1.048 62 K CA 1.017 57.317 56.287 0.022 0.000 0.940 62 K CB -0.020 32.512 32.500 0.053 0.000 0.729 62 K HN 0.099 nan 8.250 nan 0.000 0.451 63 Q N -0.891 118.887 119.800 -0.036 0.000 2.403 63 Q HA 0.066 4.406 4.340 0.000 0.000 0.203 63 Q C 0.509 176.457 176.000 -0.087 0.000 0.932 63 Q CA 0.725 56.486 55.803 -0.070 0.000 0.945 63 Q CB 0.942 29.590 28.738 -0.149 0.000 1.045 63 Q HN 0.393 nan 8.270 nan 0.000 0.511 64 G N -1.597 107.172 108.800 -0.051 0.000 2.183 64 G HA2 -0.136 3.824 3.960 0.000 0.000 0.168 64 G HA3 -0.136 3.824 3.960 0.000 0.000 0.168 64 G C 0.142 175.036 174.900 -0.009 0.000 1.008 64 G CA -0.230 44.848 45.100 -0.037 0.000 0.677 64 G HN 0.548 nan 8.290 nan 0.000 0.498 65 A N 0.383 123.194 122.820 -0.015 0.000 2.466 65 A HA 0.606 4.926 4.320 0.000 0.000 0.238 65 A C 0.923 178.532 177.584 0.041 0.000 1.074 65 A CA 1.067 53.115 52.037 0.018 0.000 0.774 65 A CB 0.300 19.294 19.000 -0.009 0.000 1.015 65 A HN 1.131 nan 8.150 nan 0.000 0.498 66 S N 3.429 119.164 115.700 0.059 0.000 2.448 66 S HA 0.326 4.797 4.470 0.000 0.000 0.279 66 S C -1.415 173.221 174.600 0.059 0.000 1.195 66 S CA -0.700 57.537 58.200 0.061 0.000 1.051 66 S CB 0.840 64.078 63.200 0.063 0.000 0.948 66 S HN 0.690 nan 8.310 nan 0.000 0.493 67 P HA -0.010 nan 4.420 nan 0.000 0.225 67 P C 0.256 177.602 177.300 0.077 0.000 1.156 67 P CA 0.731 63.875 63.100 0.073 0.000 0.787 67 P CB 0.207 31.960 31.700 0.088 0.000 0.802 68 N N 0.520 119.261 118.700 0.068 0.000 2.295 68 N HA 0.073 4.813 4.740 0.000 0.000 0.221 68 N C 0.326 175.877 175.510 0.068 0.000 1.129 68 N CA -0.034 53.056 53.050 0.066 0.000 0.836 68 N CB 0.181 38.700 38.487 0.054 0.000 1.040 68 N HN 0.092 nan 8.380 nan 0.000 0.494 69 V N 0.301 120.258 119.914 0.071 0.000 2.788 69 V HA 0.009 4.129 4.120 0.000 0.000 0.307 69 V C 0.369 176.511 176.094 0.079 0.000 1.069 69 V CA -0.288 62.054 62.300 0.069 0.000 1.173 69 V CB 0.052 31.918 31.823 0.071 0.000 0.925 69 V HN 0.274 nan 8.190 nan 0.000 0.492 70 Q N 1.332 121.172 119.800 0.066 0.000 2.451 70 Q HA 0.636 4.977 4.340 0.000 0.000 0.281 70 Q C -1.006 175.022 176.000 0.047 0.000 1.099 70 Q CA -0.980 54.861 55.803 0.063 0.000 0.806 70 Q CB 2.234 31.006 28.738 0.056 0.000 1.419 70 Q HN 0.818 nan 8.270 nan 0.000 0.427 71 D N 1.264 121.686 120.400 0.037 0.000 2.453 71 D HA 0.339 4.979 4.640 0.000 0.000 0.282 71 D C 1.038 177.346 176.300 0.014 0.000 1.222 71 D CA 0.103 54.120 54.000 0.028 0.000 1.079 71 D CB -0.220 40.596 40.800 0.027 0.000 1.128 71 D HN 0.615 nan 8.370 nan 0.000 0.568 72 A N 0.126 122.952 122.820 0.011 0.000 1.859 72 A HA -0.239 4.081 4.320 0.000 0.000 0.218 72 A C 2.159 179.739 177.584 -0.007 0.000 1.242 72 A CA 3.482 55.522 52.037 0.004 0.000 0.661 72 A CB -1.697 17.305 19.000 0.003 0.000 0.842 72 A HN 0.629 nan 8.150 nan 0.000 0.455 73 S N -1.188 114.500 115.700 -0.020 0.000 2.462 73 S HA 0.182 4.652 4.470 0.000 0.000 0.243 73 S C 1.560 176.126 174.600 -0.057 0.000 1.003 73 S CA 1.599 59.776 58.200 -0.039 0.000 0.970 73 S CB -0.595 62.572 63.200 -0.056 0.000 0.762 73 S HN 2.115 nan 8.310 nan 0.000 0.510 74 G N 0.423 109.196 108.800 -0.045 0.000 2.163 74 G HA2 -0.213 3.747 3.960 0.000 0.000 0.213 74 G HA3 -0.213 3.747 3.960 0.000 0.000 0.213 74 G C 0.055 174.895 174.900 -0.100 0.000 0.991 74 G CA -0.038 45.036 45.100 -0.044 0.000 0.653 74 G HN 0.497 nan 8.290 nan 0.000 0.518 75 T N 2.038 116.517 114.554 -0.126 0.000 2.779 75 T HA 0.551 4.902 4.350 0.000 0.000 0.296 75 T C 0.472 175.207 174.700 0.058 0.000 0.938 75 T CA 0.783 62.793 62.100 -0.150 0.000 1.119 75 T CB 1.460 70.248 68.868 -0.132 0.000 0.891 75 T HN 0.290 nan 8.240 nan 0.000 0.526 76 S N 4.036 119.892 115.700 0.261 0.000 2.704 76 S HA 0.382 4.852 4.470 0.000 0.000 0.305 76 S C -1.502 173.217 174.600 0.200 0.000 1.107 76 S CA -1.525 56.814 58.200 0.232 0.000 0.993 76 S CB 1.640 64.978 63.200 0.229 0.000 1.110 76 S HN 0.354 nan 8.310 nan 0.000 0.534 77 P HA -0.155 nan 4.420 nan 0.000 0.216 77 P C 1.599 178.980 177.300 0.136 0.000 1.154 77 P CA 1.152 64.412 63.100 0.267 0.000 0.865 77 P CB -0.207 31.686 31.700 0.322 0.000 0.789 78 V N -3.600 116.361 119.914 0.079 0.000 2.626 78 V HA -0.260 3.860 4.120 0.000 0.000 0.252 78 V C 1.909 177.946 176.094 -0.095 0.000 1.067 78 V CA 1.758 64.054 62.300 -0.006 0.000 1.081 78 V CB -1.976 29.810 31.823 -0.062 0.000 0.686 78 V HN 0.135 nan 8.190 nan 0.000 0.468 79 H N 1.209 120.264 119.070 -0.025 0.000 2.293 79 H HA -0.104 4.452 4.556 0.000 0.000 0.300 79 H C 2.330 177.576 175.328 -0.136 0.000 1.082 79 H CA 2.284 58.301 56.048 -0.051 0.000 1.308 79 H CB -0.342 29.395 29.762 -0.043 0.000 1.375 79 H HN 0.422 nan 8.280 nan 0.000 0.495 80 D N 0.334 120.638 120.400 -0.160 0.000 2.144 80 D HA -0.140 4.500 4.640 0.000 0.000 0.199 80 D C 2.271 178.259 176.300 -0.520 0.000 0.984 80 D CA 1.191 54.889 54.000 -0.503 0.000 0.834 80 D CB -0.314 39.836 40.800 -1.084 0.000 0.955 80 D HN 0.447 nan 8.370 nan 0.000 0.465 81 A N 1.336 123.940 122.820 -0.361 0.000 1.902 81 A HA -0.037 4.283 4.320 0.000 0.000 0.217 81 A C 2.370 179.952 177.584 -0.004 0.000 1.181 81 A CA 2.097 54.122 52.037 -0.021 0.000 0.623 81 A CB -0.602 18.494 19.000 0.162 0.000 0.818 81 A HN 0.245 nan 8.150 nan 0.000 0.443 82 A N -0.465 122.350 122.820 -0.009 0.000 1.898 82 A HA -0.145 4.175 4.320 0.000 0.000 0.216 82 A C 2.252 179.886 177.584 0.084 0.000 1.181 82 A CA 1.669 53.727 52.037 0.036 0.000 0.620 82 A CB -0.508 18.518 19.000 0.044 0.000 0.819 82 A HN 0.531 nan 8.150 nan 0.000 0.442 83 R N -1.194 119.344 120.500 0.064 0.000 2.091 83 R HA -0.128 4.212 4.340 0.000 0.000 0.238 83 R C 1.999 178.385 176.300 0.142 0.000 1.136 83 R CA 1.978 58.138 56.100 0.099 0.000 0.959 83 R CB -0.473 29.848 30.300 0.034 0.000 0.856 83 R HN 0.449 nan 8.270 nan 0.000 0.437 84 T N -1.369 113.197 114.554 0.020 0.000 3.067 84 T HA 0.096 4.446 4.350 0.000 0.000 0.261 84 T C 0.834 175.276 174.700 -0.431 0.000 1.110 84 T CA 1.056 63.146 62.100 -0.017 0.000 1.113 84 T CB 0.228 69.168 68.868 0.120 0.000 0.917 84 T HN 0.667 nan 8.240 nan 0.000 0.499 85 G N 0.992 109.463 108.800 -0.548 0.000 2.141 85 G HA2 -0.199 3.761 3.960 0.000 0.000 0.231 85 G HA3 -0.199 3.761 3.960 0.000 0.000 0.231 85 G C -0.035 174.455 174.900 -0.685 0.000 0.984 85 G CA -0.522 43.959 45.100 -1.032 0.000 0.660 85 G HN 0.472 nan 8.290 nan 0.000 0.525 86 F N 1.038 120.885 119.950 -0.171 0.000 2.423 86 F HA 0.446 4.973 4.527 0.000 0.000 0.356 86 F C 1.559 177.304 175.800 -0.092 0.000 1.170 86 F CA -0.693 57.250 58.000 -0.095 0.000 1.163 86 F CB 0.992 39.985 39.000 -0.012 0.000 1.318 86 F HN 0.080 nan 8.300 nan 0.000 0.569 87 L N 2.660 123.877 121.223 -0.009 0.000 2.156 87 L HA -0.154 4.186 4.340 0.000 0.000 0.208 87 L C 1.822 178.618 176.870 -0.124 0.000 1.095 87 L CA 1.392 56.163 54.840 -0.115 0.000 0.770 87 L CB -0.206 41.766 42.059 -0.145 0.000 0.914 87 L HN 0.530 nan 8.230 nan 0.000 0.439 88 D N -1.573 118.814 120.400 -0.021 0.000 2.117 88 D HA -0.197 4.443 4.640 0.000 0.000 0.197 88 D C 1.797 178.083 176.300 -0.023 0.000 0.987 88 D CA 1.844 55.825 54.000 -0.032 0.000 0.829 88 D CB -0.716 40.086 40.800 0.005 0.000 0.961 88 D HN 0.151 nan 8.370 nan 0.000 0.460 89 T N 0.609 115.183 114.554 0.033 0.000 2.812 89 T HA -0.062 4.288 4.350 0.000 0.000 0.264 89 T C 1.844 176.575 174.700 0.051 0.000 1.042 89 T CA 0.840 62.963 62.100 0.039 0.000 1.140 89 T CB -0.462 68.458 68.868 0.088 0.000 0.870 89 T HN 0.062 nan 8.240 nan 0.000 0.445 90 L N 1.695 122.948 121.223 0.050 0.000 2.021 90 L HA -0.157 4.183 4.340 0.000 0.000 0.215 90 L C 2.200 179.047 176.870 -0.038 0.000 1.074 90 L CA 1.851 56.702 54.840 0.019 0.000 0.760 90 L CB -0.526 41.516 42.059 -0.028 0.000 0.889 90 L HN 0.105 nan 8.230 nan 0.000 0.433 91 K N -1.150 119.140 120.400 -0.183 0.000 2.103 91 K HA -0.142 4.178 4.320 0.000 0.000 0.207 91 K C 1.982 178.600 176.600 0.030 0.000 1.048 91 K CA 1.615 57.813 56.287 -0.149 0.000 0.930 91 K CB -0.496 31.857 32.500 -0.247 0.000 0.716 91 K HN 0.315 nan 8.250 nan 0.000 0.444 92 V N 2.077 122.013 119.914 0.036 0.000 2.295 92 V HA -0.238 3.882 4.120 0.000 0.000 0.246 92 V C 2.348 178.542 176.094 0.167 0.000 1.049 92 V CA 1.548 63.911 62.300 0.106 0.000 1.024 92 V CB -0.433 31.404 31.823 0.023 0.000 0.648 92 V HN 0.245 nan 8.190 nan 0.000 0.447 93 L N 0.126 121.415 121.223 0.109 0.000 2.017 93 L HA -0.149 4.191 4.340 0.000 0.000 0.208 93 L C 2.608 179.575 176.870 0.160 0.000 1.073 93 L CA 1.865 56.780 54.840 0.126 0.000 0.745 93 L CB -0.671 41.458 42.059 0.117 0.000 0.894 93 L HN 0.416 nan 8.230 nan 0.000 0.432 94 V N -1.490 118.518 119.914 0.158 0.000 2.667 94 V HA -0.165 3.955 4.120 0.000 0.000 0.252 94 V C 2.027 178.202 176.094 0.134 0.000 1.065 94 V CA 1.448 63.843 62.300 0.158 0.000 1.083 94 V CB -0.289 31.659 31.823 0.208 0.000 0.692 94 V HN 0.474 nan 8.190 nan 0.000 0.468 95 E N -0.554 119.730 120.200 0.140 0.000 2.153 95 E HA -0.168 4.182 4.350 0.000 0.000 0.194 95 E C 1.602 178.149 176.600 -0.088 0.000 0.988 95 E CA 1.463 57.889 56.400 0.044 0.000 0.811 95 E CB -0.227 29.505 29.700 0.055 0.000 0.746 95 E HN 0.781 nan 8.360 nan 0.000 0.466 96 H N -1.005 118.088 119.070 0.039 0.000 2.538 96 H HA 0.177 4.733 4.556 0.000 0.000 0.286 96 H C 0.855 176.202 175.328 0.032 0.000 1.035 96 H CA 0.546 56.612 56.048 0.031 0.000 1.169 96 H CB 0.919 30.697 29.762 0.026 0.000 1.417 96 H HN 0.318 nan 8.280 nan 0.000 0.567 97 G N 0.802 109.658 108.800 0.094 0.000 2.134 97 G HA2 -0.210 3.750 3.960 0.000 0.000 0.209 97 G HA3 -0.210 3.750 3.960 0.000 0.000 0.209 97 G C 0.365 175.307 174.900 0.070 0.000 0.993 97 G CA -0.028 45.112 45.100 0.066 0.000 0.669 97 G HN 0.592 nan 8.290 nan 0.000 0.519 98 A N 0.034 122.906 122.820 0.087 0.000 2.388 98 A HA 0.551 4.871 4.320 0.000 0.000 0.257 98 A C 0.285 177.896 177.584 0.044 0.000 1.095 98 A CA 0.323 52.402 52.037 0.070 0.000 0.791 98 A CB 0.525 19.575 19.000 0.083 0.000 1.029 98 A HN 0.386 nan 8.150 nan 0.000 0.489 99 D N 2.010 122.425 120.400 0.025 0.000 2.336 99 D HA 0.201 4.841 4.640 0.000 0.000 0.249 99 D C 1.223 177.505 176.300 -0.029 0.000 1.213 99 D CA 0.120 54.121 54.000 0.001 0.000 0.870 99 D CB 0.964 41.766 40.800 0.002 0.000 1.076 99 D HN 0.356 nan 8.370 nan 0.000 0.483 100 V N 1.542 121.436 119.914 -0.033 0.000 3.510 100 V HA 0.080 4.201 4.120 0.000 0.000 0.270 100 V C 0.685 176.728 176.094 -0.085 0.000 1.201 100 V CA 0.734 62.998 62.300 -0.061 0.000 1.166 100 V CB -0.797 30.998 31.823 -0.047 0.000 0.825 100 V HN 0.364 nan 8.190 nan 0.000 0.484 101 N N 1.265 119.923 118.700 -0.069 0.000 2.273 101 N HA 0.570 5.310 4.740 0.000 0.000 0.231 101 N C 0.537 176.008 175.510 -0.065 0.000 1.134 101 N CA 0.390 53.397 53.050 -0.072 0.000 0.856 101 N CB 0.616 39.068 38.487 -0.059 0.000 1.068 101 N HN 0.615 nan 8.380 nan 0.000 0.510 102 A N 0.721 123.507 122.820 -0.056 0.000 2.445 102 A HA 0.315 4.635 4.320 0.000 0.000 0.242 102 A C -0.139 177.524 177.584 0.132 0.000 1.075 102 A CA 0.096 52.150 52.037 0.028 0.000 0.777 102 A CB 0.205 19.245 19.000 0.066 0.000 1.013 102 A HN 0.278 nan 8.150 nan 0.000 0.493 103 L N 2.424 123.732 121.223 0.142 0.000 2.307 103 L HA 0.352 4.692 4.340 0.000 0.000 0.284 103 L C 0.069 176.970 176.870 0.051 0.000 1.023 103 L CA -0.989 53.924 54.840 0.121 0.000 0.810 103 L CB 1.564 43.621 42.059 -0.002 0.000 1.231 103 L HN 0.944 nan 8.230 nan 0.000 0.423 104 D N 0.661 120.983 120.400 -0.130 0.000 2.425 104 D HA 0.059 4.699 4.640 0.000 0.000 0.274 104 D C 1.101 177.325 176.300 -0.126 0.000 1.242 104 D CA -0.095 53.724 54.000 -0.301 0.000 1.060 104 D CB 0.357 40.838 40.800 -0.533 0.000 1.112 104 D HN 0.438 nan 8.370 nan 0.000 0.561 105 S N -2.240 113.390 115.700 -0.117 0.000 2.470 105 S HA -0.099 4.371 4.470 0.000 0.000 0.225 105 S C 1.721 176.289 174.600 -0.053 0.000 1.006 105 S CA 0.850 59.012 58.200 -0.064 0.000 0.934 105 S CB -1.277 61.891 63.200 -0.054 0.000 0.778 105 S HN 0.695 nan 8.310 nan 0.000 0.517 106 T N -1.623 112.889 114.554 -0.069 0.000 3.215 106 T HA 0.385 4.735 4.350 0.000 0.000 0.254 106 T C 1.520 176.187 174.700 -0.055 0.000 1.149 106 T CA 0.530 62.594 62.100 -0.061 0.000 1.042 106 T CB -0.817 68.009 68.868 -0.071 0.000 0.966 106 T HN 1.177 nan 8.240 nan 0.000 0.534 107 G N 0.762 109.548 108.800 -0.024 0.000 2.160 107 G HA2 -0.248 3.712 3.960 0.000 0.000 0.251 107 G HA3 -0.248 3.712 3.960 0.000 0.000 0.251 107 G C 0.064 174.998 174.900 0.055 0.000 1.008 107 G CA 0.131 45.264 45.100 0.056 0.000 0.724 107 G HN 0.716 nan 8.290 nan 0.000 0.514 108 S N -0.211 115.460 115.700 -0.048 0.000 2.554 108 S HA 0.666 5.137 4.470 0.000 0.000 0.278 108 S C 0.847 175.553 174.600 0.176 0.000 1.242 108 S CA -0.663 57.485 58.200 -0.087 0.000 1.051 108 S CB 1.463 64.631 63.200 -0.052 0.000 0.986 108 S HN 0.429 nan 8.310 nan 0.000 0.502 109 L N 3.394 124.817 121.223 0.334 0.000 2.466 109 L HA 0.233 4.574 4.340 0.000 0.000 0.257 109 L C -1.419 175.584 176.870 0.221 0.000 1.189 109 L CA -1.919 53.073 54.840 0.254 0.000 0.813 109 L CB 0.164 42.364 42.059 0.235 0.000 1.118 109 L HN 0.409 nan 8.230 nan 0.000 0.471 110 P HA -0.188 nan 4.420 nan 0.000 0.216 110 P C 1.620 178.958 177.300 0.064 0.000 1.150 110 P CA 1.339 64.427 63.100 -0.020 0.000 0.843 110 P CB 0.206 31.813 31.700 -0.154 0.000 0.787 111 I N -1.593 118.998 120.570 0.036 0.000 2.493 111 I HA -0.247 3.923 4.170 0.000 0.000 0.254 111 I C 2.200 178.322 176.117 0.008 0.000 1.160 111 I CA 1.307 62.608 61.300 0.001 0.000 1.445 111 I CB -0.258 37.700 38.000 -0.071 0.000 1.086 111 I HN 0.048 nan 8.210 nan 0.000 0.433 112 H N -0.038 119.057 119.070 0.042 0.000 2.353 112 H HA -0.156 4.400 4.556 0.000 0.000 0.300 112 H C 2.105 177.452 175.328 0.032 0.000 1.090 112 H CA 1.396 57.469 56.048 0.042 0.000 1.327 112 H CB 0.059 29.860 29.762 0.065 0.000 1.383 112 H HN 0.285 nan 8.280 nan 0.000 0.508 113 L N 0.554 121.888 121.223 0.185 0.000 2.109 113 L HA -0.035 4.306 4.340 0.000 0.000 0.207 113 L C 2.747 179.657 176.870 0.067 0.000 1.086 113 L CA 1.429 56.336 54.840 0.111 0.000 0.760 113 L CB -1.074 41.062 42.059 0.129 0.000 0.910 113 L HN 0.166 nan 8.230 nan 0.000 0.437 114 A N -0.804 122.063 122.820 0.078 0.000 1.969 114 A HA -0.128 4.192 4.320 0.000 0.000 0.218 114 A C 2.324 179.900 177.584 -0.013 0.000 1.169 114 A CA 1.364 53.450 52.037 0.082 0.000 0.635 114 A CB -0.556 18.506 19.000 0.103 0.000 0.810 114 A HN 0.363 nan 8.150 nan 0.000 0.445 115 I N -1.065 119.501 120.570 -0.006 0.000 2.202 115 I HA -0.214 3.956 4.170 0.000 0.000 0.242 115 I C 2.644 178.728 176.117 -0.055 0.000 1.091 115 I CA 1.498 62.778 61.300 -0.033 0.000 1.368 115 I CB -0.263 37.719 38.000 -0.029 0.000 1.058 115 I HN 0.354 nan 8.210 nan 0.000 0.410 116 R N 0.964 121.446 120.500 -0.031 0.000 2.117 116 R HA -0.192 4.148 4.340 0.000 0.000 0.243 116 R C 1.750 177.985 176.300 -0.110 0.000 1.143 116 R CA 1.519 57.593 56.100 -0.043 0.000 0.968 116 R CB 0.012 30.307 30.300 -0.008 0.000 0.863 116 R HN 0.312 nan 8.270 nan 0.000 0.444 117 E N -1.340 118.739 120.200 -0.200 0.000 2.474 117 E HA 0.075 4.425 4.350 0.000 0.000 0.194 117 E C 0.893 177.174 176.600 -0.532 0.000 1.041 117 E CA 0.790 56.961 56.400 -0.383 0.000 0.874 117 E CB 1.040 30.396 29.700 -0.574 0.000 0.914 117 E HN 0.620 nan 8.360 nan 0.000 0.498 118 G N 1.836 110.421 108.800 -0.359 0.000 2.144 118 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 118 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 118 G C -0.112 174.694 174.900 -0.157 0.000 0.988 118 G CA -0.355 44.611 45.100 -0.223 0.000 0.659 118 G HN 0.238 nan 8.290 nan 0.000 0.522 119 H N 1.441 120.491 119.070 -0.034 0.000 2.872 119 H HA 0.497 5.053 4.556 0.000 0.000 0.273 119 H C 1.612 176.926 175.328 -0.024 0.000 1.205 119 H CA 0.333 56.354 56.048 -0.044 0.000 1.342 119 H CB 1.206 30.932 29.762 -0.061 0.000 1.469 119 H HN 0.356 nan 8.280 nan 0.000 0.487 120 S N 1.669 117.427 115.700 0.096 0.000 2.470 120 S HA -0.125 4.345 4.470 0.000 0.000 0.225 120 S C 2.055 176.693 174.600 0.063 0.000 1.006 120 S CA 0.691 58.926 58.200 0.058 0.000 0.934 120 S CB 0.089 63.310 63.200 0.036 0.000 0.778 120 S HN 0.512 nan 8.310 nan 0.000 0.517 121 S N 1.319 117.052 115.700 0.056 0.000 2.406 121 S HA 0.011 4.481 4.470 0.000 0.000 0.228 121 S C 1.769 176.416 174.600 0.079 0.000 1.020 121 S CA 0.892 59.124 58.200 0.053 0.000 0.965 121 S CB -0.879 62.334 63.200 0.021 0.000 0.798 121 S HN 0.354 nan 8.310 nan 0.000 0.488 122 V N 2.042 121.998 119.914 0.071 0.000 2.307 122 V HA -0.104 4.016 4.120 0.000 0.000 0.245 122 V C 2.712 178.887 176.094 0.134 0.000 1.045 122 V CA 1.533 63.895 62.300 0.103 0.000 1.024 122 V CB -0.768 31.101 31.823 0.077 0.000 0.651 122 V HN 0.571 nan 8.190 nan 0.000 0.449 123 V N -0.093 119.876 119.914 0.090 0.000 2.490 123 V HA -0.222 3.898 4.120 0.000 0.000 0.250 123 V C 2.336 178.452 176.094 0.036 0.000 1.061 123 V CA 2.696 65.024 62.300 0.047 0.000 1.064 123 V CB -0.288 31.544 31.823 0.016 0.000 0.670 123 V HN 0.623 nan 8.190 nan 0.000 0.461 124 S N 0.201 115.944 115.700 0.071 0.000 2.383 124 S HA -0.117 4.353 4.470 0.000 0.000 0.227 124 S C 1.651 176.289 174.600 0.065 0.000 1.026 124 S CA 1.712 59.955 58.200 0.072 0.000 0.981 124 S CB -0.609 62.652 63.200 0.102 0.000 0.818 124 S HN 0.801 nan 8.310 nan 0.000 0.472 125 F N 2.328 122.265 119.950 -0.022 0.000 2.134 125 F HA 0.018 4.545 4.527 0.000 0.000 0.299 125 F C 1.709 177.473 175.800 -0.061 0.000 1.097 125 F CA 1.244 59.227 58.000 -0.028 0.000 1.264 125 F CB -0.259 38.735 39.000 -0.011 0.000 1.001 125 F HN 0.075 nan 8.300 nan 0.000 0.479 126 L N -0.459 120.711 121.223 -0.089 0.000 2.341 126 L HA 0.027 4.367 4.340 0.000 0.000 0.214 126 L C 2.697 179.406 176.870 -0.269 0.000 1.115 126 L CA 0.644 55.366 54.840 -0.197 0.000 0.820 126 L CB -1.012 41.030 42.059 -0.030 0.000 0.944 126 L HN 0.225 nan 8.230 nan 0.000 0.452 127 A N 1.463 124.106 122.820 -0.295 0.000 1.883 127 A HA -0.134 4.186 4.320 0.000 0.000 0.217 127 A C -0.198 177.036 177.584 -0.583 0.000 1.186 127 A CA 1.778 53.551 52.037 -0.440 0.000 0.624 127 A CB -1.744 16.930 19.000 -0.543 0.000 0.822 127 A HN 0.295 nan 8.150 nan 0.000 0.444 128 P HA -0.023 nan 4.420 nan 0.000 0.241 128 P C 0.332 177.496 177.300 -0.227 0.000 1.191 128 P CA 0.818 63.681 63.100 -0.395 0.000 0.771 128 P CB 0.185 31.751 31.700 -0.224 0.000 0.929 129 E N -1.027 119.025 120.200 -0.247 0.000 2.511 129 E HA 0.152 4.502 4.350 0.000 0.000 0.209 129 E C 0.355 176.877 176.600 -0.130 0.000 0.986 129 E CA 0.167 56.462 56.400 -0.174 0.000 0.974 129 E CB 0.297 29.872 29.700 -0.208 0.000 1.030 129 E HN 0.132 nan 8.360 nan 0.000 0.490 130 S N 1.840 117.453 115.700 -0.145 0.000 2.646 130 S HA 0.158 4.628 4.470 0.000 0.000 0.276 130 S C -0.076 174.486 174.600 -0.063 0.000 1.222 130 S CA -0.665 57.474 58.200 -0.102 0.000 1.014 130 S CB 1.309 64.442 63.200 -0.111 0.000 0.991 130 S HN 0.032 nan 8.310 nan 0.000 0.533 131 D N 1.481 121.867 120.400 -0.023 0.000 2.402 131 D HA 0.118 4.758 4.640 0.000 0.000 0.235 131 D C 0.530 176.844 176.300 0.023 0.000 1.226 131 D CA -0.133 53.889 54.000 0.037 0.000 0.918 131 D CB -0.212 40.634 40.800 0.077 0.000 1.043 131 D HN 0.418 nan 8.370 nan 0.000 0.506 132 L N 2.768 123.945 121.223 -0.078 0.000 2.610 132 L HA -0.011 4.329 4.340 0.000 0.000 0.232 132 L C 0.991 177.619 176.870 -0.403 0.000 1.149 132 L CA 0.393 55.095 54.840 -0.230 0.000 0.872 132 L CB -0.261 41.630 42.059 -0.280 0.000 0.992 132 L HN 0.482 nan 8.230 nan 0.000 0.447 133 H N -3.173 115.931 119.070 0.057 0.000 2.553 133 H HA 0.026 4.582 4.556 0.000 0.000 0.265 133 H C 0.517 175.891 175.328 0.076 0.000 0.964 133 H CA -0.182 55.899 56.048 0.055 0.000 1.156 133 H CB 0.107 29.897 29.762 0.046 0.000 1.411 133 H HN 0.213 nan 8.280 nan 0.000 0.558 134 H N 1.330 120.466 119.070 0.111 0.000 2.803 134 H HA 0.168 4.724 4.556 0.000 0.000 0.330 134 H C -0.053 175.387 175.328 0.187 0.000 1.057 134 H CA -0.251 55.882 56.048 0.141 0.000 1.458 134 H CB 0.367 30.215 29.762 0.144 0.000 1.470 134 H HN 0.124 nan 8.280 nan 0.000 0.560 135 R N 4.110 124.237 120.500 -0.620 0.000 2.265 135 R HA 0.147 4.487 4.340 0.000 0.000 0.319 135 R C -0.102 175.918 176.300 -0.466 0.000 1.006 135 R CA -0.900 54.993 56.100 -0.346 0.000 0.880 135 R CB 0.685 30.869 30.300 -0.195 0.000 1.077 135 R HN 0.825 nan 8.270 nan 0.000 0.454 136 D N 2.188 122.431 120.400 -0.262 0.000 2.356 136 D HA -0.003 4.638 4.640 0.000 0.000 0.258 136 D C 0.831 177.045 176.300 -0.144 0.000 1.279 136 D CA -0.368 53.469 54.000 -0.271 0.000 1.016 136 D CB 0.368 40.911 40.800 -0.428 0.000 1.107 136 D HN 0.407 nan 8.370 nan 0.000 0.544 137 A N -0.823 121.937 122.820 -0.100 0.000 2.209 137 A HA -0.005 4.315 4.320 0.000 0.000 0.212 137 A C 1.785 179.339 177.584 -0.051 0.000 1.158 137 A CA 1.214 53.214 52.037 -0.061 0.000 0.742 137 A CB -0.866 18.107 19.000 -0.045 0.000 0.790 137 A HN 0.544 nan 8.150 nan 0.000 0.472 138 S N -1.791 113.877 115.700 -0.054 0.000 2.605 138 S HA 0.397 4.867 4.470 0.000 0.000 0.217 138 S C 1.213 175.795 174.600 -0.029 0.000 0.958 138 S CA 0.873 59.053 58.200 -0.033 0.000 0.919 138 S CB -0.394 62.792 63.200 -0.024 0.000 0.780 138 S HN 1.826 nan 8.310 nan 0.000 0.507 139 G N 0.634 109.408 108.800 -0.043 0.000 2.137 139 G HA2 -0.170 3.790 3.960 0.000 0.000 0.237 139 G HA3 -0.170 3.790 3.960 0.000 0.000 0.237 139 G C -0.458 174.432 174.900 -0.016 0.000 1.002 139 G CA 0.129 45.207 45.100 -0.037 0.000 0.702 139 G HN 0.484 nan 8.290 nan 0.000 0.515 140 L N 1.760 122.986 121.223 0.005 0.000 2.322 140 L HA 0.697 5.037 4.340 0.000 0.000 0.281 140 L C 1.247 178.205 176.870 0.146 0.000 1.014 140 L CA -0.319 54.557 54.840 0.060 0.000 0.815 140 L CB 1.382 43.485 42.059 0.073 0.000 1.247 140 L HN 0.424 nan 8.230 nan 0.000 0.421 141 T N 1.298 115.904 114.554 0.086 0.000 2.788 141 T HA 0.326 4.676 4.350 0.000 0.000 0.287 141 T C -1.874 172.814 174.700 -0.020 0.000 1.007 141 T CA -1.372 60.766 62.100 0.064 0.000 1.005 141 T CB 0.588 69.448 68.868 -0.014 0.000 1.012 141 T HN 0.414 nan 8.240 nan 0.000 0.530 142 P HA -0.108 nan 4.420 nan 0.000 0.215 142 P C 1.835 179.051 177.300 -0.139 0.000 1.163 142 P CA 0.824 63.728 63.100 -0.326 0.000 0.894 142 P CB -0.045 31.444 31.700 -0.352 0.000 0.791 143 L N -0.522 120.639 121.223 -0.103 0.000 2.046 143 L HA -0.223 4.117 4.340 0.000 0.000 0.208 143 L C 2.241 179.093 176.870 -0.031 0.000 1.077 143 L CA 1.887 56.691 54.840 -0.059 0.000 0.747 143 L CB -0.590 41.438 42.059 -0.051 0.000 0.896 143 L HN 0.032 nan 8.230 nan 0.000 0.432 144 E N -0.259 119.930 120.200 -0.019 0.000 2.077 144 E HA -0.275 4.076 4.350 0.000 0.000 0.193 144 E C 2.233 178.837 176.600 0.007 0.000 0.989 144 E CA 1.053 57.453 56.400 -0.000 0.000 0.800 144 E CB -0.082 29.625 29.700 0.011 0.000 0.746 144 E HN 0.452 nan 8.360 nan 0.000 0.452 145 L N 0.517 121.750 121.223 0.017 0.000 2.017 145 L HA -0.200 4.140 4.340 0.000 0.000 0.208 145 L C 2.406 179.279 176.870 0.004 0.000 1.073 145 L CA 1.395 56.253 54.840 0.029 0.000 0.745 145 L CB -0.373 41.729 42.059 0.071 0.000 0.894 145 L HN 0.161 nan 8.230 nan 0.000 0.432 146 A N 0.031 122.843 122.820 -0.013 0.000 1.940 146 A HA -0.293 4.027 4.320 0.000 0.000 0.219 146 A C 2.343 179.920 177.584 -0.012 0.000 1.176 146 A CA 2.020 54.047 52.037 -0.018 0.000 0.631 146 A CB -0.593 18.392 19.000 -0.026 0.000 0.814 146 A HN 0.539 nan 8.150 nan 0.000 0.446 147 R N -0.654 119.841 120.500 -0.009 0.000 2.073 147 R HA -0.116 4.224 4.340 0.000 0.000 0.229 147 R C 2.320 178.617 176.300 -0.005 0.000 1.120 147 R CA 1.555 57.651 56.100 -0.007 0.000 0.967 147 R CB -0.365 29.932 30.300 -0.005 0.000 0.862 147 R HN 0.608 nan 8.270 nan 0.000 0.436 148 Q N 0.202 120.000 119.800 -0.002 0.000 2.234 148 Q HA -0.135 4.205 4.340 0.000 0.000 0.206 148 Q C 1.546 177.544 176.000 -0.004 0.000 0.980 148 Q CA 1.531 57.333 55.803 -0.001 0.000 0.869 148 Q CB 0.178 28.919 28.738 0.003 0.000 0.912 148 Q HN 0.328 nan 8.270 nan 0.000 0.436 149 R N -1.528 118.968 120.500 -0.007 0.000 2.276 149 R HA 0.116 4.456 4.340 0.000 0.000 0.196 149 R C 0.977 177.269 176.300 -0.013 0.000 0.961 149 R CA 0.649 56.742 56.100 -0.012 0.000 1.024 149 R CB 0.500 30.790 30.300 -0.018 0.000 0.940 149 R HN 0.399 nan 8.270 nan 0.000 0.480 150 G N 0.932 109.725 108.800 -0.011 0.000 2.136 150 G HA2 -0.307 3.653 3.960 0.000 0.000 0.242 150 G HA3 -0.307 3.653 3.960 0.000 0.000 0.242 150 G C 0.215 175.109 174.900 -0.011 0.000 0.989 150 G CA 0.145 45.239 45.100 -0.010 0.000 0.682 150 G HN 0.438 nan 8.290 nan 0.000 0.522 151 A N -0.026 122.786 122.820 -0.013 0.000 2.990 151 A HA 0.630 4.950 4.320 0.000 0.000 0.282 151 A C 1.386 178.963 177.584 -0.010 0.000 1.688 151 A CA 1.111 53.139 52.037 -0.014 0.000 1.391 151 A CB 0.323 19.311 19.000 -0.020 0.000 1.112 151 A HN 0.551 nan 8.150 nan 0.000 0.588 152 Q N 2.459 122.254 119.800 -0.008 0.000 2.124 152 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 152 Q C 1.680 177.678 176.000 -0.003 0.000 0.977 152 Q CA 2.695 58.495 55.803 -0.005 0.000 0.850 152 Q CB -0.518 28.218 28.738 -0.004 0.000 0.901 152 Q HN 0.957 nan 8.270 nan 0.000 0.429 153 N N -0.919 117.780 118.700 -0.002 0.000 2.104 153 N HA -0.181 4.559 4.740 0.000 0.000 0.190 153 N C 1.704 177.217 175.510 0.005 0.000 1.024 153 N CA 1.570 54.622 53.050 0.003 0.000 0.853 153 N CB -0.516 37.973 38.487 0.004 0.000 1.008 153 N HN 0.260 nan 8.380 nan 0.000 0.424 154 L N -0.115 121.108 121.223 0.000 0.000 2.046 154 L HA -0.097 4.243 4.340 0.000 0.000 0.208 154 L C 2.732 179.601 176.870 -0.001 0.000 1.077 154 L CA 1.185 56.024 54.840 -0.001 0.000 0.747 154 L CB -0.556 41.496 42.059 -0.011 0.000 0.896 154 L HN 0.277 nan 8.230 nan 0.000 0.432 155 M N -0.076 119.520 119.600 -0.006 0.000 2.088 155 M HA -0.277 4.203 4.480 0.000 0.000 0.256 155 M C 1.890 178.190 176.300 0.001 0.000 1.071 155 M CA 1.849 57.145 55.300 -0.006 0.000 1.097 155 M CB -0.691 31.905 32.600 -0.007 0.000 1.315 155 M HN 0.242 nan 8.290 nan 0.000 0.406 156 D N 0.530 120.932 120.400 0.003 0.000 2.123 156 D HA -0.107 4.533 4.640 0.000 0.000 0.196 156 D C 1.895 178.203 176.300 0.013 0.000 0.992 156 D CA 1.317 55.318 54.000 0.003 0.000 0.833 156 D CB -0.400 40.401 40.800 0.001 0.000 0.954 156 D HN 0.413 nan 8.370 nan 0.000 0.455 157 I N 0.447 121.035 120.570 0.030 0.000 2.179 157 I HA -0.247 3.923 4.170 0.000 0.000 0.242 157 I C 2.446 178.636 176.117 0.121 0.000 1.088 157 I CA 0.788 62.130 61.300 0.070 0.000 1.357 157 I CB -0.179 37.860 38.000 0.065 0.000 1.051 157 I HN -0.030 nan 8.210 nan 0.000 0.409 158 L N -0.169 121.096 121.223 0.070 0.000 2.017 158 L HA -0.248 4.092 4.340 0.000 0.000 0.208 158 L C 2.652 179.558 176.870 0.061 0.000 1.073 158 L CA 1.458 56.334 54.840 0.060 0.000 0.745 158 L CB -0.522 41.529 42.059 -0.013 0.000 0.894 158 L HN 0.283 nan 8.230 nan 0.000 0.432 159 Q N -0.278 119.535 119.800 0.022 0.000 2.119 159 Q HA -0.137 4.204 4.340 0.000 0.000 0.201 159 Q C 2.214 178.207 176.000 -0.011 0.000 0.972 159 Q CA 1.419 57.224 55.803 0.004 0.000 0.847 159 Q CB -0.262 28.474 28.738 -0.004 0.000 0.903 159 Q HN 0.535 nan 8.270 nan 0.000 0.433 160 G N -0.902 107.874 108.800 -0.039 0.000 2.475 160 G HA2 -0.279 3.682 3.960 0.000 0.000 0.220 160 G HA3 -0.279 3.682 3.960 0.000 0.000 0.220 160 G C 0.632 175.396 174.900 -0.227 0.000 1.125 160 G CA 1.206 46.227 45.100 -0.131 0.000 0.755 160 G HN 0.455 nan 8.290 nan 0.000 0.565 161 H N -1.150 117.905 119.070 -0.025 0.000 2.539 161 H HA 0.383 4.939 4.556 0.000 0.000 0.267 161 H C 2.092 177.410 175.328 -0.017 0.000 0.982 161 H CA 0.300 56.332 56.048 -0.026 0.000 1.146 161 H CB 0.362 30.098 29.762 -0.043 0.000 1.382 161 H HN 0.322 nan 8.280 nan 0.000 0.577 162 M N 0.067 119.703 119.600 0.061 0.000 2.306 162 M HA 0.169 4.649 4.480 0.000 0.000 0.292 162 M C 0.147 176.480 176.300 0.055 0.000 1.018 162 M CA 0.139 55.475 55.300 0.060 0.000 1.007 162 M CB 0.727 33.338 32.600 0.019 0.000 1.510 162 M HN 0.201 nan 8.290 nan 0.000 0.537 163 M N -0.285 119.327 119.600 0.021 0.000 3.234 163 M HA 0.350 4.830 4.480 0.000 0.000 0.211 163 M C 0.108 176.411 176.300 0.004 0.000 1.149 163 M CA -0.388 54.920 55.300 0.012 0.000 1.050 163 M CB 0.107 32.706 32.600 -0.002 0.000 1.281 163 M HN -0.112 nan 8.290 nan 0.000 0.574 164 I N -0.444 120.138 120.570 0.019 0.000 2.113 164 I HA 0.052 4.222 4.170 0.000 0.000 0.238 164 I C -0.435 175.684 176.117 0.003 0.000 1.070 164 I CA 0.382 61.689 61.300 0.012 0.000 1.332 164 I CB -2.965 35.051 38.000 0.026 0.000 1.044 164 I HN 0.393 nan 8.210 nan 0.000 0.402 165 P HA 0.000 nan 4.420 nan 0.000 0.216 165 P CA 0.000 63.101 63.100 0.002 0.000 0.800 165 P CB 0.000 31.701 31.700 0.003 0.000 0.726