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 1b1b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNELVDTTEM YLRTIYDLEE EGVTPLRARI AERLDQSGPT VSQTVSRMER DATA SEQUENCE DGLLRVAGDR HLELTEKGRA LAIAVMRKHR LAERLLVDVI GLPWEEVHAE DATA SEQUENCE ACRWEHVMSE DVERRLVKVL NNPTTSPFGN PIPGLVELGV 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 0.000 176.283 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 N N -0.948 117.744 118.700 -0.012 0.000 2.756 2 N HA -0.258 nan 4.740 nan 0.000 0.248 2 N C -1.443 174.066 175.510 -0.001 0.000 1.062 2 N CA 0.842 53.891 53.050 -0.002 0.000 0.696 2 N CB -0.748 37.739 38.487 -0.000 0.000 0.946 2 N HN 0.036 8.412 8.380 -0.007 0.000 0.548 3 E N -9.360 110.841 120.200 0.003 0.000 4.005 3 E HA -0.345 nan 4.350 nan 0.000 0.349 3 E C -0.819 175.790 176.600 0.015 0.000 0.635 3 E CA 1.384 57.792 56.400 0.014 0.000 1.238 3 E CB -1.496 28.206 29.700 0.004 0.000 1.698 3 E HN 0.282 8.645 8.360 0.005 0.000 0.418 4 L N -1.774 119.435 121.223 -0.023 0.000 3.047 4 L HA 0.409 nan 4.340 nan 0.000 0.242 4 L C -0.049 176.708 176.870 -0.189 0.000 1.315 4 L CA -0.406 54.401 54.840 -0.055 0.000 1.042 4 L CB -0.200 41.857 42.059 -0.004 0.000 1.420 4 L HN -0.580 7.425 8.230 -0.023 0.211 0.517 5 V N -6.020 113.729 119.914 -0.276 0.000 3.099 5 V HA -0.121 nan 4.120 nan 0.000 0.269 5 V C -0.267 175.604 176.094 -0.371 0.000 1.150 5 V CA 1.059 63.195 62.300 -0.272 0.000 1.165 5 V CB -0.742 31.006 31.823 -0.126 0.000 0.756 5 V HN -0.167 7.823 8.190 -0.194 0.083 0.527 6 D N -0.878 119.162 120.400 -0.599 0.000 2.319 6 D HA 0.184 nan 4.640 nan 0.000 0.237 6 D C 0.429 176.645 176.300 -0.141 0.000 1.353 6 D CA -0.368 53.439 54.000 -0.322 0.000 0.992 6 D CB 1.785 42.452 40.800 -0.220 0.000 1.368 6 D HN -0.444 7.372 8.370 -0.783 0.084 0.564 7 T N 0.571 115.102 114.554 -0.039 0.000 2.622 7 T HA -0.345 nan 4.350 nan 0.000 0.266 7 T C 1.530 176.301 174.700 0.119 0.000 1.047 7 T CA 3.478 65.629 62.100 0.084 0.000 1.159 7 T CB -0.395 68.491 68.868 0.030 0.000 0.863 7 T HN 0.395 8.599 8.240 -0.060 0.000 0.422 8 T N 4.316 118.870 114.554 0.000 0.000 2.620 8 T HA -0.420 nan 4.350 nan 0.000 0.267 8 T C 1.923 176.691 174.700 0.115 0.000 1.044 8 T CA 4.937 67.039 62.100 0.003 0.000 1.161 8 T CB -0.642 68.222 68.868 -0.008 0.000 0.862 8 T HN 0.396 8.613 8.240 -0.038 0.000 0.438 9 E N 0.354 120.648 120.200 0.156 0.000 2.152 9 E HA -0.259 nan 4.350 nan 0.000 0.192 9 E C 2.307 179.063 176.600 0.259 0.000 0.983 9 E CA 2.590 59.121 56.400 0.218 0.000 0.818 9 E CB -0.337 29.552 29.700 0.315 0.000 0.758 9 E HN -0.728 7.888 8.360 0.130 -0.178 0.467 10 M N 0.137 119.915 119.600 0.298 0.000 2.067 10 M HA -0.288 nan 4.480 nan 0.000 0.260 10 M C 2.327 178.750 176.300 0.206 0.000 1.069 10 M CA 1.770 57.220 55.300 0.250 0.000 1.117 10 M CB -1.224 31.499 32.600 0.206 0.000 1.334 10 M HN 0.037 8.383 8.290 0.262 0.101 0.407 11 Y N -1.112 119.223 120.300 0.059 0.000 2.081 11 Y HA -0.427 nan 4.550 nan 0.000 0.280 11 Y C 2.684 178.614 175.900 0.051 0.000 1.163 11 Y CA 4.291 62.417 58.100 0.044 0.000 1.135 11 Y CB -0.907 37.573 38.460 0.032 0.000 0.970 11 Y HN 0.209 8.842 8.280 0.589 0.000 0.498 12 L N -2.975 118.387 121.223 0.232 0.000 2.012 12 L HA -0.507 nan 4.340 nan 0.000 0.210 12 L C 2.384 179.339 176.870 0.141 0.000 1.073 12 L CA 3.149 58.083 54.840 0.157 0.000 0.748 12 L CB -0.607 41.532 42.059 0.133 0.000 0.891 12 L HN -0.501 7.885 8.230 0.259 0.000 0.431 13 R N -1.278 119.298 120.500 0.126 0.000 2.082 13 R HA -0.323 nan 4.340 nan 0.000 0.234 13 R C 2.412 178.758 176.300 0.077 0.000 1.136 13 R CA 3.236 59.386 56.100 0.083 0.000 0.935 13 R CB -0.515 29.806 30.300 0.035 0.000 0.842 13 R HN 0.130 8.300 8.270 0.142 0.186 0.430 14 T N 2.252 116.833 114.554 0.045 0.000 2.802 14 T HA -0.263 nan 4.350 nan 0.000 0.269 14 T C 2.358 177.077 174.700 0.031 0.000 1.062 14 T CA 4.949 67.055 62.100 0.010 0.000 1.133 14 T CB -0.806 68.031 68.868 -0.051 0.000 0.852 14 T HN 0.361 8.525 8.240 0.051 0.107 0.485 15 I N 0.611 121.217 120.570 0.059 0.000 2.406 15 I HA -0.383 nan 4.170 nan 0.000 0.249 15 I C 0.838 177.002 176.117 0.078 0.000 1.122 15 I CA 3.999 65.330 61.300 0.052 0.000 1.431 15 I CB -0.196 37.834 38.000 0.050 0.000 1.087 15 I HN -0.510 7.620 8.210 0.075 0.125 0.424 16 Y N 1.284 121.573 120.300 -0.018 0.000 2.181 16 Y HA -0.539 nan 4.550 nan 0.000 0.288 16 Y C 1.616 177.491 175.900 -0.041 0.000 1.146 16 Y CA 3.236 61.320 58.100 -0.028 0.000 1.164 16 Y CB -0.574 37.865 38.460 -0.035 0.000 0.982 16 Y HN -0.134 8.180 8.280 0.215 0.095 0.515 17 D N -0.153 120.367 120.400 0.201 0.000 2.077 17 D HA -0.328 nan 4.640 nan 0.000 0.196 17 D C 2.434 178.767 176.300 0.055 0.000 0.986 17 D CA 3.597 57.651 54.000 0.091 0.000 0.829 17 D CB -0.384 40.422 40.800 0.009 0.000 0.983 17 D HN -0.134 8.258 8.370 0.162 0.075 0.453 18 L N -0.854 120.388 121.223 0.031 0.000 2.081 18 L HA -0.481 nan 4.340 nan 0.000 0.212 18 L C 2.187 179.060 176.870 0.004 0.000 1.080 18 L CA 3.497 58.342 54.840 0.009 0.000 0.754 18 L CB -0.204 41.855 42.059 -0.000 0.000 0.893 18 L HN 0.146 8.288 8.230 0.033 0.108 0.433 19 E N -2.222 117.978 120.200 0.000 0.000 2.152 19 E HA -0.287 nan 4.350 nan 0.000 0.192 19 E C 3.205 179.796 176.600 -0.014 0.000 0.983 19 E CA 2.911 59.293 56.400 -0.030 0.000 0.818 19 E CB -0.356 29.290 29.700 -0.090 0.000 0.758 19 E HN 0.079 8.437 8.360 0.012 0.008 0.467 20 E N 0.311 120.530 120.200 0.032 0.000 2.274 20 E HA -0.165 nan 4.350 nan 0.000 0.194 20 E C 1.617 178.236 176.600 0.031 0.000 0.996 20 E CA 2.166 58.600 56.400 0.058 0.000 0.840 20 E CB -0.036 29.753 29.700 0.149 0.000 0.772 20 E HN -0.255 8.040 8.360 0.065 0.104 0.491 21 E N -2.901 117.310 120.200 0.019 0.000 2.435 21 E HA -0.043 nan 4.350 nan 0.000 0.195 21 E C -0.208 176.395 176.600 0.004 0.000 1.029 21 E CA -0.029 56.377 56.400 0.008 0.000 0.865 21 E CB 0.391 30.092 29.700 0.001 0.000 0.833 21 E HN -0.108 8.127 8.360 0.022 0.139 0.510 22 G N -0.874 107.927 108.800 0.001 0.000 2.289 22 G HA2 -0.431 nan 3.960 nan 0.000 0.280 22 G HA3 -0.431 nan 3.960 nan 0.000 0.280 22 G C -0.694 174.203 174.900 -0.004 0.000 1.089 22 G CA 0.395 45.493 45.100 -0.003 0.000 0.939 22 G HN -0.561 7.543 8.290 0.002 0.187 0.499 23 V N -1.902 118.009 119.914 -0.006 0.000 3.158 23 V HA 0.381 nan 4.120 nan 0.000 0.311 23 V C -0.574 175.514 176.094 -0.008 0.000 1.181 23 V CA -1.709 60.587 62.300 -0.006 0.000 1.054 23 V CB 3.109 34.928 31.823 -0.006 0.000 1.085 23 V HN -0.332 7.854 8.190 -0.006 0.000 0.446 24 T N 2.542 117.091 114.554 -0.008 0.000 2.780 24 T HA 0.400 nan 4.350 nan 0.000 0.294 24 T C -0.958 173.738 174.700 -0.008 0.000 0.949 24 T CA -1.950 60.145 62.100 -0.008 0.000 1.074 24 T CB -0.018 68.846 68.868 -0.006 0.000 0.910 24 T HN 0.012 8.248 8.240 -0.007 0.000 0.501 25 P HA 0.133 nan 4.420 nan 0.000 0.241 25 P C -1.917 175.382 177.300 -0.002 0.000 1.760 25 P CA -0.161 62.936 63.100 -0.005 0.000 1.081 25 P CB -1.355 30.345 31.700 -0.002 0.000 1.975 26 L N 0.331 121.551 121.223 -0.006 0.000 2.326 26 L HA 0.104 nan 4.340 nan 0.000 0.278 26 L C 1.320 178.186 176.870 -0.007 0.000 1.092 26 L CA -1.146 53.692 54.840 -0.003 0.000 0.810 26 L CB 0.560 42.616 42.059 -0.005 0.000 1.153 26 L HN -0.186 7.992 8.230 -0.009 0.047 0.439 27 R N 3.030 123.531 120.500 0.002 0.000 2.159 27 R HA -0.426 nan 4.340 nan 0.000 0.237 27 R C 1.997 178.290 176.300 -0.012 0.000 1.131 27 R CA 3.717 59.819 56.100 0.003 0.000 0.982 27 R CB -0.434 29.881 30.300 0.024 0.000 0.868 27 R HN 0.709 8.984 8.270 0.008 0.000 0.453 28 A N -1.268 121.546 122.820 -0.009 0.000 1.933 28 A HA -0.155 nan 4.320 nan 0.000 0.218 28 A C 2.358 179.928 177.584 -0.024 0.000 1.175 28 A CA 2.822 54.851 52.037 -0.012 0.000 0.628 28 A CB -0.940 18.056 19.000 -0.007 0.000 0.814 28 A HN 0.445 8.559 8.150 -0.004 0.034 0.444 29 R N -1.458 119.026 120.500 -0.028 0.000 2.061 29 R HA -0.238 nan 4.340 nan 0.000 0.230 29 R C 2.388 178.650 176.300 -0.063 0.000 1.140 29 R CA 2.252 58.330 56.100 -0.037 0.000 0.940 29 R CB -0.429 29.853 30.300 -0.030 0.000 0.839 29 R HN -0.329 7.804 8.270 -0.022 0.124 0.429 30 I N -0.839 119.679 120.570 -0.087 0.000 2.454 30 I HA -0.407 nan 4.170 nan 0.000 0.254 30 I C 2.005 178.001 176.117 -0.201 0.000 1.156 30 I CA 3.435 64.632 61.300 -0.172 0.000 1.433 30 I CB -0.537 37.332 38.000 -0.219 0.000 1.082 30 I HN -0.493 7.678 8.210 -0.065 0.000 0.432 31 A N -1.447 121.303 122.820 -0.117 0.000 1.872 31 A HA -0.301 nan 4.320 nan 0.000 0.214 31 A C 1.706 179.253 177.584 -0.062 0.000 1.187 31 A CA 3.308 55.297 52.037 -0.080 0.000 0.614 31 A CB -0.949 18.034 19.000 -0.029 0.000 0.826 31 A HN 0.210 8.289 8.150 -0.081 0.022 0.442 32 E N -0.914 119.256 120.200 -0.049 0.000 2.047 32 E HA -0.247 nan 4.350 nan 0.000 0.191 32 E C 2.677 179.253 176.600 -0.040 0.000 0.987 32 E CA 2.257 58.636 56.400 -0.034 0.000 0.799 32 E CB -0.576 29.109 29.700 -0.025 0.000 0.752 32 E HN -0.311 8.020 8.360 -0.048 0.000 0.449 33 R N -0.250 120.218 120.500 -0.054 0.000 2.105 33 R HA -0.209 nan 4.340 nan 0.000 0.239 33 R C 1.602 177.869 176.300 -0.054 0.000 1.135 33 R CA 2.083 58.152 56.100 -0.051 0.000 0.967 33 R CB -0.069 30.193 30.300 -0.064 0.000 0.861 33 R HN 0.357 8.483 8.270 -0.061 0.107 0.442 34 L N -3.498 117.673 121.223 -0.087 0.000 2.693 34 L HA 0.217 nan 4.340 nan 0.000 0.235 34 L C -0.594 176.253 176.870 -0.039 0.000 1.127 34 L CA -0.541 54.253 54.840 -0.077 0.000 0.914 34 L CB 0.749 42.709 42.059 -0.165 0.000 1.193 34 L HN -0.711 7.433 8.230 -0.112 0.019 0.502 35 D N -2.553 117.827 120.400 -0.033 0.000 2.981 35 D HA -0.347 nan 4.640 nan 0.000 0.223 35 D C -1.046 175.254 176.300 -0.000 0.000 1.151 35 D CA 1.516 55.509 54.000 -0.012 0.000 0.827 35 D CB -0.680 40.119 40.800 -0.002 0.000 1.101 35 D HN -0.464 7.753 8.370 -0.042 0.127 0.426 36 Q N -2.023 117.773 119.800 -0.006 0.000 2.226 36 Q HA 0.218 nan 4.340 nan 0.000 0.256 36 Q C -0.629 175.385 176.000 0.023 0.000 0.962 36 Q CA -1.313 54.507 55.803 0.029 0.000 0.887 36 Q CB 2.234 31.011 28.738 0.065 0.000 1.282 36 Q HN -0.113 8.114 8.270 -0.034 0.022 0.449 37 S N -0.283 115.439 115.700 0.036 0.000 2.586 37 S HA 0.075 nan 4.470 nan 0.000 0.274 37 S C 1.206 175.829 174.600 0.038 0.000 1.281 37 S CA -0.752 57.465 58.200 0.028 0.000 1.035 37 S CB 1.383 64.598 63.200 0.025 0.000 0.962 37 S HN 0.041 8.378 8.310 0.045 0.000 0.512 38 G N 2.881 111.698 108.800 0.028 0.000 2.529 38 G HA2 -0.249 nan 3.960 nan 0.000 0.219 38 G HA3 -0.249 nan 3.960 nan 0.000 0.219 38 G C -0.611 174.314 174.900 0.042 0.000 1.177 38 G CA 2.630 47.751 45.100 0.034 0.000 0.773 38 G HN 0.814 9.116 8.290 0.019 0.000 0.573 39 P HA -0.127 nan 4.420 nan 0.000 0.220 39 P C 0.654 177.974 177.300 0.035 0.000 1.144 39 P CA 2.388 65.505 63.100 0.029 0.000 0.800 39 P CB -0.266 31.447 31.700 0.021 0.000 0.772 40 T N -1.096 113.488 114.554 0.049 0.000 3.033 40 T HA 0.107 nan 4.350 nan 0.000 0.248 40 T C 2.101 176.858 174.700 0.096 0.000 1.040 40 T CA 3.331 65.465 62.100 0.056 0.000 1.133 40 T CB 0.645 69.548 68.868 0.060 0.000 0.895 40 T HN -0.404 7.715 8.240 0.051 0.152 0.465 41 V N -0.008 119.994 119.914 0.148 0.000 2.407 41 V HA -0.313 nan 4.120 nan 0.000 0.248 41 V C 1.196 177.401 176.094 0.186 0.000 1.055 41 V CA 3.714 66.182 62.300 0.280 0.000 1.049 41 V CB -1.308 30.653 31.823 0.230 0.000 0.662 41 V HN 0.056 8.225 8.190 0.113 0.089 0.455 42 S N 0.021 115.781 115.700 0.100 0.000 2.406 42 S HA -0.334 nan 4.470 nan 0.000 0.228 42 S C 1.614 176.231 174.600 0.028 0.000 1.020 42 S CA 2.996 61.233 58.200 0.061 0.000 0.965 42 S CB -0.701 62.524 63.200 0.042 0.000 0.798 42 S HN 0.185 8.547 8.310 0.086 0.000 0.488 43 Q N 1.060 120.872 119.800 0.021 0.000 2.084 43 Q HA -0.296 nan 4.340 nan 0.000 0.202 43 Q C 2.263 178.237 176.000 -0.043 0.000 0.978 43 Q CA 3.642 59.441 55.803 -0.007 0.000 0.844 43 Q CB -0.149 28.587 28.738 -0.003 0.000 0.898 43 Q HN -0.160 8.024 8.270 0.037 0.108 0.426 44 T N 3.055 117.563 114.554 -0.076 0.000 2.812 44 T HA -0.226 nan 4.350 nan 0.000 0.264 44 T C 2.155 176.740 174.700 -0.192 0.000 1.042 44 T CA 4.605 66.572 62.100 -0.222 0.000 1.140 44 T CB -0.339 68.206 68.868 -0.539 0.000 0.870 44 T HN 0.162 8.192 8.240 -0.027 0.194 0.445 45 V N 2.321 122.191 119.914 -0.074 0.000 2.261 45 V HA -0.428 nan 4.120 nan 0.000 0.246 45 V C 1.603 177.685 176.094 -0.019 0.000 1.047 45 V CA 4.642 66.936 62.300 -0.010 0.000 1.015 45 V CB -0.698 31.165 31.823 0.066 0.000 0.642 45 V HN 0.440 8.435 8.190 -0.011 0.188 0.446 46 S N -1.410 114.282 115.700 -0.013 0.000 2.374 46 S HA -0.383 nan 4.470 nan 0.000 0.227 46 S C 1.837 176.422 174.600 -0.026 0.000 1.037 46 S CA 3.716 61.909 58.200 -0.013 0.000 1.024 46 S CB -0.096 63.099 63.200 -0.009 0.000 0.861 46 S HN 0.097 8.295 8.310 -0.006 0.107 0.456 47 R N 0.937 121.410 120.500 -0.045 0.000 2.083 47 R HA -0.291 nan 4.340 nan 0.000 0.237 47 R C 2.090 178.359 176.300 -0.052 0.000 1.137 47 R CA 3.085 59.153 56.100 -0.053 0.000 0.951 47 R CB 0.001 30.255 30.300 -0.078 0.000 0.851 47 R HN -0.620 7.620 8.270 -0.052 -0.002 0.434 48 M N -3.740 115.821 119.600 -0.065 0.000 2.557 48 M HA -0.186 nan 4.480 nan 0.000 0.259 48 M C 1.724 178.012 176.300 -0.020 0.000 1.086 48 M CA 2.982 58.253 55.300 -0.048 0.000 1.096 48 M CB -0.009 32.553 32.600 -0.063 0.000 1.424 48 M HN -0.038 8.011 8.290 -0.084 0.191 0.488 49 E N 0.621 120.811 120.200 -0.016 0.000 2.086 49 E HA -0.214 nan 4.350 nan 0.000 0.190 49 E C 3.011 179.606 176.600 -0.008 0.000 0.975 49 E CA 2.870 59.267 56.400 -0.006 0.000 0.813 49 E CB -0.211 29.488 29.700 -0.002 0.000 0.768 49 E HN 0.341 8.489 8.360 -0.022 0.198 0.457 50 R N -0.885 119.607 120.500 -0.013 0.000 2.323 50 R HA -0.169 nan 4.340 nan 0.000 0.198 50 R C 0.723 177.016 176.300 -0.012 0.000 0.988 50 R CA 2.304 58.397 56.100 -0.012 0.000 1.041 50 R CB -0.270 30.021 30.300 -0.015 0.000 0.926 50 R HN 0.012 8.185 8.270 -0.017 0.086 0.476 51 D N -3.484 116.908 120.400 -0.013 0.000 2.441 51 D HA 0.109 nan 4.640 nan 0.000 0.210 51 D C 0.122 176.419 176.300 -0.005 0.000 1.102 51 D CA -0.139 53.855 54.000 -0.011 0.000 0.840 51 D CB -0.016 40.774 40.800 -0.017 0.000 0.990 51 D HN -0.522 7.706 8.370 -0.015 0.133 0.505 52 G N -1.354 107.445 108.800 -0.003 0.000 2.182 52 G HA2 -0.457 nan 3.960 nan 0.000 0.248 52 G HA3 -0.457 nan 3.960 nan 0.000 0.248 52 G C -0.328 174.576 174.900 0.006 0.000 1.042 52 G CA 0.895 45.996 45.100 0.002 0.000 0.775 52 G HN -0.473 7.693 8.290 -0.004 0.121 0.501 53 L N -2.576 118.651 121.223 0.008 0.000 2.357 53 L HA 0.183 nan 4.340 nan 0.000 0.211 53 L C -0.654 176.229 176.870 0.021 0.000 1.075 53 L CA 0.682 55.532 54.840 0.017 0.000 0.830 53 L CB 0.934 43.005 42.059 0.019 0.000 0.996 53 L HN -0.222 8.010 8.230 0.003 0.000 0.467 54 L N -4.924 116.309 121.223 0.018 0.000 2.277 54 L HA 0.653 nan 4.340 nan 0.000 0.254 54 L C -1.923 174.955 176.870 0.013 0.000 1.044 54 L CA -1.492 53.361 54.840 0.021 0.000 0.842 54 L CB 3.574 45.653 42.059 0.034 0.000 1.422 54 L HN -0.875 7.362 8.230 0.012 0.000 0.422 55 R N -4.514 115.994 120.500 0.013 0.000 2.515 55 R HA 0.349 nan 4.340 nan 0.000 0.278 55 R C -1.533 174.773 176.300 0.010 0.000 1.107 55 R CA -1.341 54.764 56.100 0.009 0.000 0.945 55 R CB 2.492 32.795 30.300 0.005 0.000 1.219 55 R HN 0.241 8.520 8.270 0.016 0.000 0.434 56 V N 4.976 124.896 119.914 0.010 0.000 2.322 56 V HA 0.239 nan 4.120 nan 0.000 0.258 56 V C -0.408 175.690 176.094 0.007 0.000 1.074 56 V CA -0.271 62.035 62.300 0.011 0.000 0.909 56 V CB -2.206 29.624 31.823 0.013 0.000 1.090 56 V HN 0.571 8.885 8.190 0.009 -0.119 0.486 57 A N 9.142 131.965 122.820 0.005 0.000 2.256 57 A HA 0.177 nan 4.320 nan 0.000 0.276 57 A C 1.411 178.996 177.584 0.002 0.000 1.259 57 A CA -0.062 51.977 52.037 0.002 0.000 0.813 57 A CB 0.553 19.553 19.000 0.000 0.000 1.200 57 A HN 0.074 8.227 8.150 0.006 0.000 0.506 58 G N -1.541 107.260 108.800 0.001 0.000 2.446 58 G HA2 -0.286 nan 3.960 nan 0.000 0.217 58 G HA3 -0.286 nan 3.960 nan 0.000 0.217 58 G C 0.307 175.208 174.900 0.001 0.000 1.168 58 G CA 1.816 46.916 45.100 0.001 0.000 0.771 58 G HN 0.378 8.668 8.290 0.000 0.000 0.551 59 D N 1.067 121.467 120.400 0.001 0.000 2.357 59 D HA -0.184 nan 4.640 nan 0.000 0.216 59 D C 0.469 176.771 176.300 0.003 0.000 0.973 59 D CA 0.225 54.225 54.000 0.001 0.000 0.912 59 D CB -0.081 40.718 40.800 -0.001 0.000 0.900 59 D HN -0.001 8.369 8.370 -0.000 0.000 0.501 60 R N -3.903 116.599 120.500 0.004 0.000 3.961 60 R HA -0.419 nan 4.340 nan 0.000 0.457 60 R C -1.448 174.858 176.300 0.009 0.000 0.854 60 R CA 1.656 57.760 56.100 0.007 0.000 1.601 60 R CB -2.651 27.654 30.300 0.007 0.000 2.259 60 R HN -0.350 7.706 8.270 0.004 0.216 0.486 61 H N -1.643 117.431 119.070 0.007 0.000 2.975 61 H HA 0.134 nan 4.556 nan 0.000 0.303 61 H C -0.236 175.098 175.328 0.011 0.000 1.023 61 H CA -1.919 54.133 56.048 0.007 0.000 1.473 61 H CB -0.639 29.124 29.762 0.002 0.000 1.498 61 H HN -0.220 8.062 8.280 0.004 0.000 0.549 62 L N 4.109 125.344 121.223 0.019 0.000 2.559 62 L HA -0.314 nan 4.340 nan 0.000 0.282 62 L C 0.144 177.024 176.870 0.017 0.000 1.232 62 L CA 1.442 56.297 54.840 0.026 0.000 0.885 62 L CB -0.228 41.858 42.059 0.046 0.000 1.131 62 L HN 0.019 8.261 8.230 0.020 0.000 0.498 63 E N 1.242 121.451 120.200 0.015 0.000 2.248 63 E HA 0.287 nan 4.350 nan 0.000 0.267 63 E C -1.250 175.354 176.600 0.008 0.000 0.877 63 E CA -1.887 54.516 56.400 0.005 0.000 0.759 63 E CB 3.490 33.189 29.700 -0.002 0.000 1.182 63 E HN -0.206 8.164 8.360 0.017 0.000 0.418 64 L N 4.218 125.442 121.223 0.000 0.000 2.361 64 L HA 0.085 nan 4.340 nan 0.000 0.278 64 L C -0.500 176.370 176.870 -0.001 0.000 1.113 64 L CA 0.022 54.865 54.840 0.005 0.000 0.849 64 L CB -0.391 41.665 42.059 -0.005 0.000 1.155 64 L HN 0.626 8.849 8.230 -0.012 0.000 0.452 65 T N 5.497 120.056 114.554 0.007 0.000 2.816 65 T HA 0.062 nan 4.350 nan 0.000 0.282 65 T C 1.004 175.707 174.700 0.005 0.000 0.993 65 T CA -0.431 61.672 62.100 0.004 0.000 0.994 65 T CB 0.956 69.828 68.868 0.007 0.000 1.025 65 T HN 0.419 8.553 8.240 0.014 0.114 0.529 66 E N 3.387 123.588 120.200 0.003 0.000 2.187 66 E HA -0.375 nan 4.350 nan 0.000 0.199 66 E C 1.880 178.487 176.600 0.012 0.000 1.004 66 E CA 3.123 59.526 56.400 0.005 0.000 0.813 66 E CB -0.906 28.796 29.700 0.003 0.000 0.736 66 E HN 0.532 8.893 8.360 0.001 0.000 0.468 67 K N -2.143 118.265 120.400 0.013 0.000 2.116 67 K HA -0.036 nan 4.320 nan 0.000 0.203 67 K C 2.157 178.773 176.600 0.027 0.000 1.052 67 K CA 1.913 58.211 56.287 0.018 0.000 0.952 67 K CB -0.663 31.846 32.500 0.014 0.000 0.729 67 K HN 0.046 8.276 8.250 0.010 0.026 0.446 68 G N 0.139 108.955 108.800 0.027 0.000 2.402 68 G HA2 -0.311 nan 3.960 nan 0.000 0.216 68 G HA3 -0.311 nan 3.960 nan 0.000 0.216 68 G C 1.294 176.224 174.900 0.050 0.000 1.162 68 G CA 1.461 46.585 45.100 0.040 0.000 0.777 68 G HN -0.385 7.819 8.290 0.020 0.098 0.539 69 R N 0.570 121.090 120.500 0.033 0.000 2.189 69 R HA -0.092 nan 4.340 nan 0.000 0.223 69 R C 1.910 178.247 176.300 0.062 0.000 1.092 69 R CA 2.225 58.345 56.100 0.033 0.000 0.989 69 R CB -1.017 29.276 30.300 -0.011 0.000 0.876 69 R HN 0.357 8.639 8.270 0.020 0.000 0.457 70 A N 0.151 123.000 122.820 0.049 0.000 1.843 70 A HA -0.091 nan 4.320 nan 0.000 0.213 70 A C 1.758 179.377 177.584 0.059 0.000 1.202 70 A CA 2.356 54.423 52.037 0.049 0.000 0.607 70 A CB -0.407 18.613 19.000 0.033 0.000 0.847 70 A HN -0.572 7.460 8.150 0.038 0.141 0.445 71 L N -2.758 118.498 121.223 0.055 0.000 2.622 71 L HA -0.141 nan 4.340 nan 0.000 0.233 71 L C 0.990 177.904 176.870 0.073 0.000 1.156 71 L CA 1.425 56.298 54.840 0.057 0.000 0.866 71 L CB -0.317 41.773 42.059 0.052 0.000 0.980 71 L HN 0.003 8.263 8.230 0.049 0.000 0.448 72 A N -0.644 122.238 122.820 0.103 0.000 1.942 72 A HA -0.020 nan 4.320 nan 0.000 0.209 72 A C 1.461 179.147 177.584 0.171 0.000 1.214 72 A CA 2.259 54.386 52.037 0.150 0.000 0.686 72 A CB -0.202 18.923 19.000 0.209 0.000 0.871 72 A HN -0.407 7.704 8.150 0.101 0.099 0.460 73 I N -0.313 120.390 120.570 0.221 0.000 2.226 73 I HA -0.512 nan 4.170 nan 0.000 0.245 73 I C 1.190 177.336 176.117 0.048 0.000 1.100 73 I CA 3.126 64.561 61.300 0.224 0.000 1.374 73 I CB 0.184 38.319 38.000 0.226 0.000 1.057 73 I HN -0.302 7.915 8.210 0.190 0.107 0.413 74 A N -1.159 121.686 122.820 0.041 0.000 1.877 74 A HA -0.270 nan 4.320 nan 0.000 0.216 74 A C 1.870 179.442 177.584 -0.019 0.000 1.186 74 A CA 3.549 55.593 52.037 0.011 0.000 0.620 74 A CB -0.895 18.117 19.000 0.020 0.000 0.822 74 A HN -0.486 7.701 8.150 0.062 0.000 0.443 75 V N -0.667 119.230 119.914 -0.028 0.000 2.490 75 V HA -0.398 nan 4.120 nan 0.000 0.250 75 V C 2.304 178.344 176.094 -0.090 0.000 1.061 75 V CA 4.203 66.462 62.300 -0.068 0.000 1.064 75 V CB -0.921 30.859 31.823 -0.071 0.000 0.670 75 V HN -0.316 7.871 8.190 -0.004 0.000 0.461 76 M N -2.303 117.204 119.600 -0.155 0.000 2.349 76 M HA -0.187 nan 4.480 nan 0.000 0.266 76 M C 2.277 178.491 176.300 -0.143 0.000 1.076 76 M CA 2.312 57.451 55.300 -0.268 0.000 1.126 76 M CB -1.188 31.032 32.600 -0.633 0.000 1.392 76 M HN -0.425 7.675 8.290 -0.141 0.105 0.440 77 R N 0.790 121.240 120.500 -0.084 0.000 2.075 77 R HA -0.281 nan 4.340 nan 0.000 0.226 77 R C 1.924 178.219 176.300 -0.008 0.000 1.114 77 R CA 3.802 59.881 56.100 -0.035 0.000 0.972 77 R CB -0.013 30.279 30.300 -0.013 0.000 0.869 77 R HN -0.173 7.912 8.270 -0.080 0.137 0.437 78 K N -1.213 119.181 120.400 -0.010 0.000 2.002 78 K HA -0.385 nan 4.320 nan 0.000 0.209 78 K C 1.997 178.595 176.600 -0.004 0.000 1.048 78 K CA 3.687 59.971 56.287 -0.005 0.000 0.930 78 K CB -0.344 32.143 32.500 -0.021 0.000 0.714 78 K HN 0.320 8.451 8.250 -0.022 0.106 0.438 79 H N -0.001 118.998 119.070 -0.119 0.000 2.265 79 H HA -0.400 nan 4.556 nan 0.000 0.293 79 H C 2.277 177.530 175.328 -0.126 0.000 1.089 79 H CA 3.946 59.906 56.048 -0.148 0.000 1.244 79 H CB 0.271 29.913 29.762 -0.200 0.000 1.355 79 H HN 0.106 8.297 8.280 0.042 0.113 0.485 80 R N -2.082 118.505 120.500 0.146 0.000 2.092 80 R HA -0.355 nan 4.340 nan 0.000 0.231 80 R C 2.666 178.979 176.300 0.021 0.000 1.119 80 R CA 3.038 59.186 56.100 0.079 0.000 0.970 80 R CB -0.178 30.139 30.300 0.027 0.000 0.864 80 R HN -0.468 7.881 8.270 0.131 0.000 0.440 81 L N -0.581 120.651 121.223 0.015 0.000 2.017 81 L HA -0.295 nan 4.340 nan 0.000 0.208 81 L C 1.785 178.667 176.870 0.020 0.000 1.073 81 L CA 2.530 57.382 54.840 0.020 0.000 0.745 81 L CB -1.004 41.068 42.059 0.022 0.000 0.894 81 L HN 0.226 8.278 8.230 0.016 0.188 0.432 82 A N -1.577 121.246 122.820 0.005 0.000 1.933 82 A HA -0.376 nan 4.320 nan 0.000 0.218 82 A C 2.188 179.732 177.584 -0.066 0.000 1.175 82 A CA 3.329 55.376 52.037 0.017 0.000 0.628 82 A CB -0.930 18.088 19.000 0.029 0.000 0.814 82 A HN 0.393 8.536 8.150 -0.011 0.000 0.444 83 E N -1.615 118.520 120.200 -0.108 0.000 2.118 83 E HA -0.396 nan 4.350 nan 0.000 0.195 83 E C 2.904 179.498 176.600 -0.009 0.000 0.992 83 E CA 3.255 59.595 56.400 -0.100 0.000 0.804 83 E CB -0.220 29.427 29.700 -0.088 0.000 0.741 83 E HN -0.412 7.787 8.360 -0.110 0.094 0.458 84 R N -1.346 119.166 120.500 0.020 0.000 2.062 84 R HA -0.228 nan 4.340 nan 0.000 0.231 84 R C 2.442 178.769 176.300 0.046 0.000 1.136 84 R CA 1.829 57.958 56.100 0.049 0.000 0.948 84 R CB -0.583 29.746 30.300 0.049 0.000 0.845 84 R HN -0.542 7.636 8.270 0.012 0.099 0.430 85 L N 0.436 121.685 121.223 0.044 0.000 2.021 85 L HA -0.326 nan 4.340 nan 0.000 0.215 85 L C 1.902 178.804 176.870 0.054 0.000 1.074 85 L CA 3.466 58.344 54.840 0.064 0.000 0.760 85 L CB -0.312 41.811 42.059 0.107 0.000 0.889 85 L HN -0.280 7.974 8.230 0.040 0.000 0.433 86 L N -4.180 117.044 121.223 0.003 0.000 2.093 86 L HA -0.371 nan 4.340 nan 0.000 0.208 86 L C 1.903 178.778 176.870 0.007 0.000 1.085 86 L CA 3.398 58.212 54.840 -0.043 0.000 0.755 86 L CB -0.622 41.324 42.059 -0.188 0.000 0.904 86 L HN 0.386 8.489 8.230 -0.021 0.115 0.435 87 V N -0.867 119.070 119.914 0.039 0.000 2.326 87 V HA -0.315 nan 4.120 nan 0.000 0.238 87 V C 1.539 177.679 176.094 0.077 0.000 1.038 87 V CA 3.500 65.851 62.300 0.085 0.000 1.032 87 V CB -0.484 31.422 31.823 0.139 0.000 0.675 87 V HN -0.435 7.683 8.190 0.033 0.092 0.467 88 D N -0.931 119.513 120.400 0.073 0.000 2.120 88 D HA -0.228 nan 4.640 nan 0.000 0.191 88 D C 1.462 177.794 176.300 0.052 0.000 0.994 88 D CA 2.497 56.534 54.000 0.062 0.000 0.838 88 D CB -0.152 40.683 40.800 0.058 0.000 0.976 88 D HN 0.113 8.439 8.370 0.075 0.090 0.447 89 V N -1.577 118.369 119.914 0.053 0.000 2.284 89 V HA -0.177 nan 4.120 nan 0.000 0.236 89 V C 1.851 177.978 176.094 0.054 0.000 1.044 89 V CA 2.177 64.508 62.300 0.052 0.000 1.019 89 V CB 0.163 32.020 31.823 0.056 0.000 0.657 89 V HN -0.697 7.527 8.190 0.055 0.000 0.465 90 I N -1.306 119.302 120.570 0.064 0.000 2.423 90 I HA -0.297 nan 4.170 nan 0.000 0.254 90 I C 0.919 177.065 176.117 0.048 0.000 1.151 90 I CA 2.070 63.409 61.300 0.065 0.000 1.421 90 I CB 0.081 38.133 38.000 0.087 0.000 1.079 90 I HN 0.200 8.452 8.210 0.070 0.000 0.431 91 G N -1.680 107.147 108.800 0.045 0.000 2.147 91 G HA2 -0.377 nan 3.960 nan 0.000 0.244 91 G HA3 -0.377 nan 3.960 nan 0.000 0.244 91 G C -0.148 174.777 174.900 0.041 0.000 1.005 91 G CA 0.033 45.160 45.100 0.045 0.000 0.713 91 G HN -0.371 7.854 8.290 0.047 0.092 0.515 92 L N 0.521 121.759 121.223 0.025 0.000 2.483 92 L HA 0.172 nan 4.340 nan 0.000 0.276 92 L C -1.223 175.679 176.870 0.053 0.000 1.213 92 L CA -1.633 53.215 54.840 0.014 0.000 0.843 92 L CB 0.291 42.321 42.059 -0.047 0.000 1.107 92 L HN -0.290 7.832 8.230 0.015 0.117 0.487 93 P HA -0.005 nan 4.420 nan 0.000 0.263 93 P C 0.346 177.758 177.300 0.186 0.000 1.195 93 P CA -0.311 62.857 63.100 0.114 0.000 0.762 93 P CB 0.369 32.122 31.700 0.087 0.000 0.799 94 W N 6.864 128.173 121.300 0.015 0.000 2.285 94 W HA -0.486 nan 4.660 nan 0.000 0.290 94 W C -0.350 176.264 176.519 0.158 0.000 1.217 94 W CA 3.094 60.460 57.345 0.035 0.000 1.207 94 W CB -0.365 29.035 29.460 -0.100 0.000 1.136 94 W HN 0.506 8.876 8.180 0.317 0.000 0.546 95 E N -3.875 116.522 120.200 0.328 0.000 2.400 95 E HA -0.101 nan 4.350 nan 0.000 0.195 95 E C 1.175 177.854 176.600 0.132 0.000 1.012 95 E CA 1.686 58.230 56.400 0.240 0.000 0.875 95 E CB -0.470 29.380 29.700 0.249 0.000 0.859 95 E HN -0.101 8.408 8.360 0.334 0.051 0.498 96 E N -1.108 119.146 120.200 0.090 0.000 2.340 96 E HA 0.036 nan 4.350 nan 0.000 0.194 96 E C 1.863 178.432 176.600 -0.051 0.000 0.996 96 E CA 1.195 57.606 56.400 0.019 0.000 0.869 96 E CB 0.891 30.594 29.700 0.005 0.000 0.835 96 E HN -0.115 8.198 8.360 0.115 0.116 0.493 97 V N -0.071 119.821 119.914 -0.038 0.000 2.250 97 V HA -0.516 nan 4.120 nan 0.000 0.250 97 V C 1.549 177.504 176.094 -0.231 0.000 1.060 97 V CA 5.241 67.460 62.300 -0.134 0.000 1.030 97 V CB -0.768 31.030 31.823 -0.042 0.000 0.643 97 V HN -0.339 7.872 8.190 0.036 0.000 0.445 98 H N 0.252 119.138 119.070 -0.307 0.000 2.265 98 H HA -0.473 nan 4.556 nan 0.000 0.293 98 H C 1.242 176.411 175.328 -0.266 0.000 1.089 98 H CA 4.214 60.047 56.048 -0.357 0.000 1.244 98 H CB -0.388 29.147 29.762 -0.380 0.000 1.355 98 H HN 0.147 8.387 8.280 -0.066 0.000 0.485 99 A N -3.684 118.990 122.820 -0.243 0.000 2.019 99 A HA -0.290 nan 4.320 nan 0.000 0.219 99 A C 1.600 179.002 177.584 -0.304 0.000 1.164 99 A CA 2.655 54.540 52.037 -0.253 0.000 0.644 99 A CB -0.849 18.098 19.000 -0.088 0.000 0.805 99 A HN 0.267 8.384 8.150 -0.055 0.000 0.449 100 E N -0.888 119.092 120.200 -0.368 0.000 2.028 100 E HA -0.221 nan 4.350 nan 0.000 0.190 100 E C 1.905 178.094 176.600 -0.684 0.000 0.984 100 E CA 2.213 58.292 56.400 -0.535 0.000 0.800 100 E CB -0.109 29.208 29.700 -0.638 0.000 0.758 100 E HN -0.588 7.438 8.360 -0.328 0.137 0.448 101 A N -1.330 121.084 122.820 -0.676 0.000 2.019 101 A HA -0.217 nan 4.320 nan 0.000 0.219 101 A C 2.114 179.294 177.584 -0.675 0.000 1.164 101 A CA 2.920 54.546 52.037 -0.685 0.000 0.644 101 A CB -0.862 17.655 19.000 -0.804 0.000 0.805 101 A HN 0.360 8.141 8.150 -0.613 0.000 0.449 102 C N -3.568 115.368 119.300 -0.608 0.000 2.410 102 C HA -0.235 nan 4.460 nan 0.000 0.281 102 C C 1.242 176.190 174.990 -0.069 0.000 1.318 102 C CA 2.518 61.339 59.018 -0.329 0.000 1.776 102 C CB -1.608 25.918 27.740 -0.357 0.000 1.942 102 C HN -0.135 7.681 8.230 -0.645 0.027 0.508 103 R N -2.146 118.333 120.500 -0.035 0.000 2.072 103 R HA 0.044 nan 4.340 nan 0.000 0.214 103 R C 2.561 179.036 176.300 0.293 0.000 1.168 103 R CA 2.411 58.627 56.100 0.194 0.000 1.020 103 R CB 0.424 30.832 30.300 0.179 0.000 0.914 103 R HN -0.645 7.365 8.270 -0.171 0.157 0.449 104 W N -0.883 120.371 121.300 -0.077 0.000 2.341 104 W HA -0.302 nan 4.660 nan 0.000 0.283 104 W C 2.474 178.930 176.519 -0.105 0.000 1.215 104 W CA 1.484 58.781 57.345 -0.080 0.000 1.211 104 W CB -1.015 28.380 29.460 -0.107 0.000 1.131 104 W HN -0.076 8.272 8.180 0.280 0.000 0.552 105 E N -0.985 119.228 120.200 0.022 0.000 2.160 105 E HA -0.359 nan 4.350 nan 0.000 0.195 105 E C 1.400 177.898 176.600 -0.170 0.000 0.991 105 E CA 2.546 58.866 56.400 -0.133 0.000 0.810 105 E CB -0.858 28.688 29.700 -0.257 0.000 0.742 105 E HN -0.271 8.039 8.360 -0.034 0.028 0.466 106 H N -2.838 116.261 119.070 0.048 0.000 2.548 106 H HA 0.046 nan 4.556 nan 0.000 0.265 106 H C 0.772 176.109 175.328 0.015 0.000 0.969 106 H CA 1.663 57.730 56.048 0.032 0.000 1.155 106 H CB 1.091 30.872 29.762 0.032 0.000 1.394 106 H HN -0.045 8.126 8.280 0.040 0.133 0.570 107 V N -8.034 111.938 119.914 0.097 0.000 3.432 107 V HA 0.326 nan 4.120 nan 0.000 0.298 107 V C -0.380 175.699 176.094 -0.025 0.000 1.464 107 V CA -0.744 61.569 62.300 0.021 0.000 1.046 107 V CB 0.729 32.539 31.823 -0.022 0.000 0.887 107 V HN -0.254 7.802 8.190 0.097 0.192 0.441 108 M N 3.134 122.729 119.600 -0.008 0.000 2.235 108 M HA 0.177 nan 4.480 nan 0.000 0.351 108 M C -0.822 175.470 176.300 -0.013 0.000 1.178 108 M CA 0.629 55.918 55.300 -0.019 0.000 1.143 108 M CB 1.935 34.542 32.600 0.012 0.000 1.530 108 M HN -0.559 7.740 8.290 0.013 0.000 0.461 109 S N 3.441 119.130 115.700 -0.019 0.000 2.651 109 S HA 0.207 nan 4.470 nan 0.000 0.291 109 S C 0.954 175.551 174.600 -0.005 0.000 1.141 109 S CA -1.686 56.507 58.200 -0.012 0.000 1.027 109 S CB 2.677 65.867 63.200 -0.017 0.000 1.043 109 S HN 0.189 8.482 8.310 -0.028 0.000 0.530 110 E N 2.062 122.261 120.200 -0.002 0.000 2.153 110 E HA -0.402 nan 4.350 nan 0.000 0.194 110 E C 1.132 177.733 176.600 0.001 0.000 0.988 110 E CA 3.774 60.175 56.400 0.002 0.000 0.811 110 E CB -0.317 29.385 29.700 0.004 0.000 0.746 110 E HN 0.701 9.061 8.360 -0.001 0.000 0.466 111 D N -1.299 119.100 120.400 -0.003 0.000 2.117 111 D HA -0.168 nan 4.640 nan 0.000 0.198 111 D C 2.165 178.462 176.300 -0.004 0.000 0.982 111 D CA 2.602 56.599 54.000 -0.004 0.000 0.828 111 D CB -0.722 40.073 40.800 -0.008 0.000 0.967 111 D HN -0.074 8.273 8.370 -0.005 0.021 0.464 112 V N 0.385 120.294 119.914 -0.008 0.000 2.323 112 V HA -0.372 nan 4.120 nan 0.000 0.244 112 V C 1.971 178.067 176.094 0.003 0.000 1.041 112 V CA 3.933 66.228 62.300 -0.008 0.000 1.025 112 V CB -0.428 31.385 31.823 -0.018 0.000 0.656 112 V HN -0.293 7.802 8.190 -0.011 0.089 0.451 113 E N -0.944 119.259 120.200 0.006 0.000 2.065 113 E HA -0.502 nan 4.350 nan 0.000 0.201 113 E C 2.472 179.080 176.600 0.013 0.000 1.016 113 E CA 3.660 60.068 56.400 0.012 0.000 0.818 113 E CB -0.451 29.256 29.700 0.010 0.000 0.749 113 E HN 0.204 8.565 8.360 0.002 0.000 0.453 114 R N -1.995 118.510 120.500 0.010 0.000 2.103 114 R HA -0.341 nan 4.340 nan 0.000 0.242 114 R C 2.506 178.813 176.300 0.011 0.000 1.142 114 R CA 3.785 59.891 56.100 0.010 0.000 0.960 114 R CB -0.385 29.919 30.300 0.008 0.000 0.858 114 R HN -0.325 7.949 8.270 0.007 0.000 0.439 115 R N -1.573 118.933 120.500 0.009 0.000 2.120 115 R HA -0.236 nan 4.340 nan 0.000 0.234 115 R C 2.323 178.632 176.300 0.015 0.000 1.123 115 R CA 2.361 58.467 56.100 0.010 0.000 0.975 115 R CB -1.114 29.189 30.300 0.006 0.000 0.866 115 R HN -0.632 7.566 8.270 0.007 0.076 0.446 116 L N -1.023 120.211 121.223 0.019 0.000 2.131 116 L HA -0.130 nan 4.340 nan 0.000 0.206 116 L C 2.407 179.292 176.870 0.025 0.000 1.087 116 L CA 3.179 58.034 54.840 0.026 0.000 0.767 116 L CB -0.311 41.767 42.059 0.031 0.000 0.917 116 L HN -0.109 8.000 8.230 0.016 0.131 0.441 117 V N -1.147 118.779 119.914 0.021 0.000 2.759 117 V HA -0.372 nan 4.120 nan 0.000 0.256 117 V C 1.286 177.392 176.094 0.020 0.000 1.080 117 V CA 3.481 65.793 62.300 0.021 0.000 1.101 117 V CB -1.208 30.626 31.823 0.018 0.000 0.698 117 V HN 0.358 8.367 8.190 0.019 0.192 0.477 118 K N -0.714 119.697 120.400 0.018 0.000 2.107 118 K HA -0.089 nan 4.320 nan 0.000 0.211 118 K C 1.902 178.513 176.600 0.018 0.000 1.024 118 K CA 1.575 57.872 56.287 0.016 0.000 0.953 118 K CB 0.504 33.012 32.500 0.013 0.000 0.831 118 K HN -0.369 7.754 8.250 0.017 0.138 0.454 119 V N -4.783 115.142 119.914 0.019 0.000 2.380 119 V HA -0.233 nan 4.120 nan 0.000 0.251 119 V C 0.678 176.786 176.094 0.024 0.000 1.063 119 V CA 2.208 64.521 62.300 0.021 0.000 1.055 119 V CB -0.313 31.523 31.823 0.021 0.000 0.657 119 V HN -0.016 8.084 8.190 0.018 0.101 0.455 120 L N -0.809 120.431 121.223 0.028 0.000 2.380 120 L HA -0.021 nan 4.340 nan 0.000 0.273 120 L C 1.421 178.308 176.870 0.029 0.000 1.138 120 L CA 0.173 55.032 54.840 0.031 0.000 0.832 120 L CB 0.197 42.277 42.059 0.036 0.000 1.124 120 L HN -0.330 7.789 8.230 0.027 0.128 0.454 121 N N 4.844 123.562 118.700 0.030 0.000 2.120 121 N HA -0.256 nan 4.740 nan 0.000 0.188 121 N C 0.067 175.594 175.510 0.029 0.000 1.024 121 N CA 1.463 54.529 53.050 0.027 0.000 0.852 121 N CB -0.063 38.441 38.487 0.027 0.000 1.003 121 N HN 0.546 8.945 8.380 0.032 0.000 0.424 122 N N -0.869 117.851 118.700 0.034 0.000 2.841 122 N HA 0.352 nan 4.740 nan 0.000 0.257 122 N C -3.046 172.487 175.510 0.038 0.000 1.396 122 N CA -1.554 51.518 53.050 0.036 0.000 0.823 122 N CB 0.338 38.848 38.487 0.039 0.000 1.162 122 N HN 0.352 8.755 8.380 0.038 0.000 0.503 123 P HA 0.255 nan 4.420 nan 0.000 0.214 123 P C -1.397 175.922 177.300 0.032 0.000 1.826 123 P CA -0.133 62.986 63.100 0.032 0.000 0.977 123 P CB -1.593 30.123 31.700 0.028 0.000 1.930 124 T N -3.502 111.074 114.554 0.036 0.000 3.138 124 T HA 0.193 nan 4.350 nan 0.000 0.245 124 T C -0.763 173.960 174.700 0.039 0.000 0.982 124 T CA 0.860 62.981 62.100 0.035 0.000 1.134 124 T CB 1.638 70.527 68.868 0.035 0.000 1.032 124 T HN 0.126 8.328 8.240 0.041 0.063 0.442 125 T N 0.928 115.511 114.554 0.048 0.000 2.893 125 T HA 0.661 nan 4.350 nan 0.000 0.291 125 T C -1.295 173.446 174.700 0.069 0.000 1.028 125 T CA -2.381 59.753 62.100 0.057 0.000 0.995 125 T CB 2.642 71.550 68.868 0.067 0.000 1.051 125 T HN -0.463 7.808 8.240 0.051 0.000 0.470 126 S N 2.593 118.334 115.700 0.068 0.000 2.608 126 S HA 0.344 nan 4.470 nan 0.000 0.261 126 S C 0.355 175.040 174.600 0.142 0.000 1.314 126 S CA -1.381 56.868 58.200 0.082 0.000 0.992 126 S CB -0.473 62.758 63.200 0.051 0.000 0.935 126 S HN 0.281 8.624 8.310 0.054 0.000 0.564 127 P HA -0.213 nan 4.420 nan 0.000 0.218 127 P C -0.174 177.244 177.300 0.198 0.000 1.154 127 P CA 2.617 65.852 63.100 0.224 0.000 0.872 127 P CB 0.082 31.903 31.700 0.201 0.000 0.790 128 F N -3.985 115.843 119.950 -0.203 0.000 2.757 128 F HA 0.090 nan 4.527 nan 0.000 0.292 128 F C 1.356 177.161 175.800 0.008 0.000 1.204 128 F CA -1.944 55.971 58.000 -0.141 0.000 1.417 128 F CB -1.409 37.418 39.000 -0.289 0.000 1.001 128 F HN -0.582 8.061 8.300 0.597 0.015 0.508 129 G N 0.435 109.352 108.800 0.195 0.000 2.377 129 G HA2 -0.527 nan 3.960 nan 0.000 0.250 129 G HA3 -0.527 nan 3.960 nan 0.000 0.250 129 G C -0.337 174.618 174.900 0.092 0.000 1.039 129 G CA 0.530 45.709 45.100 0.132 0.000 0.625 129 G HN -0.062 8.246 8.290 0.200 0.102 0.526 130 N N 3.280 122.029 118.700 0.082 0.000 2.294 130 N HA -0.029 nan 4.740 nan 0.000 0.248 130 N C -2.110 173.420 175.510 0.032 0.000 1.242 130 N CA -0.953 52.119 53.050 0.037 0.000 0.848 130 N CB -0.301 38.179 38.487 -0.012 0.000 1.084 130 N HN -0.394 7.937 8.380 0.109 0.115 0.457 131 P HA 0.271 nan 4.420 nan 0.000 0.278 131 P C -1.320 175.991 177.300 0.017 0.000 1.238 131 P CA -0.270 62.851 63.100 0.035 0.000 0.794 131 P CB 1.021 32.751 31.700 0.050 0.000 0.955 132 I N 0.952 121.535 120.570 0.022 0.000 2.269 132 I HA 0.231 nan 4.170 nan 0.000 0.293 132 I C -0.792 175.338 176.117 0.021 0.000 1.106 132 I CA -2.473 58.833 61.300 0.010 0.000 1.248 132 I CB -0.013 37.997 38.000 0.017 0.000 1.444 132 I HN 0.005 8.232 8.210 0.030 0.000 0.497 133 P HA 0.008 nan 4.420 nan 0.000 0.274 133 P C 0.107 177.435 177.300 0.046 0.000 1.231 133 P CA 0.176 63.315 63.100 0.064 0.000 0.790 133 P CB 0.370 32.142 31.700 0.119 0.000 0.951 134 G N -0.361 108.473 108.800 0.056 0.000 2.284 134 G HA2 -0.407 nan 3.960 nan 0.000 0.247 134 G HA3 -0.407 nan 3.960 nan 0.000 0.247 134 G C 0.987 175.905 174.900 0.030 0.000 1.012 134 G CA 0.745 45.870 45.100 0.042 0.000 0.618 134 G HN 0.207 8.537 8.290 0.067 0.000 0.521 135 L N 1.531 122.771 121.223 0.027 0.000 2.058 135 L HA -0.567 nan 4.340 nan 0.000 0.226 135 L C 1.325 178.208 176.870 0.021 0.000 1.089 135 L CA 2.866 57.720 54.840 0.023 0.000 0.799 135 L CB -0.637 41.436 42.059 0.023 0.000 0.900 135 L HN -0.772 7.394 8.230 0.029 0.081 0.442 136 V N -4.682 115.245 119.914 0.022 0.000 2.255 136 V HA -0.346 nan 4.120 nan 0.000 0.247 136 V C 1.461 177.566 176.094 0.018 0.000 1.051 136 V CA 3.251 65.562 62.300 0.019 0.000 1.018 136 V CB -0.757 31.078 31.823 0.019 0.000 0.641 136 V HN 0.054 8.257 8.190 0.025 0.002 0.445 137 E N -2.457 117.756 120.200 0.021 0.000 2.526 137 E HA -0.150 nan 4.350 nan 0.000 0.198 137 E C 0.550 177.161 176.600 0.018 0.000 1.091 137 E CA 0.908 57.320 56.400 0.020 0.000 0.880 137 E CB -0.720 28.994 29.700 0.023 0.000 0.873 137 E HN -0.052 8.251 8.360 0.024 0.072 0.527 138 L N -0.174 121.059 121.223 0.017 0.000 2.189 138 L HA 0.031 nan 4.340 nan 0.000 0.199 138 L C -0.562 176.315 176.870 0.012 0.000 1.074 138 L CA 0.794 55.642 54.840 0.015 0.000 0.783 138 L CB 1.863 43.931 42.059 0.015 0.000 0.955 138 L HN -0.485 7.536 8.230 0.018 0.220 0.460 139 G N -4.222 104.585 108.800 0.013 0.000 2.565 139 G HA2 -0.243 nan 3.960 nan 0.000 0.156 139 G HA3 -0.243 nan 3.960 nan 0.000 0.156 139 G C -2.044 172.863 174.900 0.011 0.000 1.074 139 G CA -0.279 44.827 45.100 0.011 0.000 0.804 139 G HN -0.583 7.715 8.290 0.014 0.000 0.496 140 V N 0.000 119.921 119.914 0.012 0.000 2.409 140 V HA 0.000 nan 4.120 nan 0.000 0.244 140 V CA 0.000 62.308 62.300 0.013 0.000 1.235 140 V CB 0.000 31.831 31.823 0.014 0.000 1.184 140 V HN 0.000 8.198 8.190 0.013 0.000 0.556