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 2pno_1_C DATA FIRST_RESID 2 DATA SEQUENCE KDEVALLAAV TLLGVLLQAY FSLQVISARR AFRVSPPLTT GPPEFERVYR DATA SEQUENCE AQVNCSEYFP LFLATLWVAG IFFHEGAAAL CGLVYLFARL RYFQGYARSA DATA SEQUENCE QLRLAPLYAS ARALWLLVAL AALGLLAHFL PAALRAALLG RLRTLL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.611 176.600 0.018 0.000 0.988 2 K CA 0.000 56.305 56.287 0.030 0.000 0.838 2 K CB 0.000 32.509 32.500 0.015 0.000 1.064 3 D N 0.715 121.117 120.400 0.004 0.000 2.380 3 D HA 0.033 4.673 4.640 0.000 0.000 0.212 3 D C 0.513 176.799 176.300 -0.025 0.000 1.021 3 D CA 0.631 54.625 54.000 -0.010 0.000 0.884 3 D CB 0.352 41.145 40.800 -0.012 0.000 1.001 3 D HN 0.242 nan 8.370 nan 0.000 0.506 4 E N 0.139 120.325 120.200 -0.023 0.000 2.479 4 E HA 0.053 4.403 4.350 0.000 0.000 0.193 4 E C 1.268 177.838 176.600 -0.050 0.000 1.049 4 E CA 0.099 56.471 56.400 -0.047 0.000 0.870 4 E CB 0.550 30.223 29.700 -0.045 0.000 0.944 4 E HN 0.312 nan 8.360 nan 0.000 0.492 5 V N -4.095 115.810 119.914 -0.014 0.000 3.382 5 V HA 0.500 4.620 4.120 0.000 0.000 0.296 5 V C 1.649 177.723 176.094 -0.033 0.000 1.529 5 V CA 0.290 62.589 62.300 -0.002 0.000 1.048 5 V CB 0.479 32.448 31.823 0.243 0.000 0.878 5 V HN 0.106 nan 8.190 nan 0.000 0.442 6 A N 0.898 123.705 122.820 -0.021 0.000 1.969 6 A HA 0.019 4.339 4.320 0.000 0.000 0.218 6 A C 1.955 179.507 177.584 -0.053 0.000 1.169 6 A CA 2.122 54.154 52.037 -0.008 0.000 0.635 6 A CB -0.394 18.605 19.000 -0.003 0.000 0.810 6 A HN 0.500 nan 8.150 nan 0.000 0.445 7 L N -0.957 120.203 121.223 -0.105 0.000 2.072 7 L HA -0.035 4.305 4.340 0.000 0.000 0.205 7 L C 2.215 178.966 176.870 -0.198 0.000 1.079 7 L CA 1.189 55.956 54.840 -0.122 0.000 0.752 7 L CB -0.750 41.233 42.059 -0.126 0.000 0.906 7 L HN 0.251 nan 8.230 nan 0.000 0.436 8 L N -0.387 120.619 121.223 -0.363 0.000 1.970 8 L HA -0.190 4.150 4.340 0.000 0.000 0.212 8 L C 2.691 179.291 176.870 -0.450 0.000 1.071 8 L CA 2.196 56.625 54.840 -0.685 0.000 0.751 8 L CB -1.679 39.517 42.059 -1.438 0.000 0.889 8 L HN 0.291 nan 8.230 nan 0.000 0.432 9 A N -0.938 121.772 122.820 -0.183 0.000 1.948 9 A HA -0.228 4.092 4.320 0.000 0.000 0.220 9 A C 2.455 180.096 177.584 0.094 0.000 1.177 9 A CA 2.174 54.322 52.037 0.186 0.000 0.636 9 A CB -0.933 18.214 19.000 0.246 0.000 0.815 9 A HN 0.464 nan 8.150 nan 0.000 0.449 10 A N -0.610 122.218 122.820 0.013 0.000 1.841 10 A HA 0.002 4.322 4.320 0.000 0.000 0.214 10 A C 2.217 179.818 177.584 0.028 0.000 1.195 10 A CA 1.783 53.831 52.037 0.018 0.000 0.611 10 A CB -1.130 17.867 19.000 -0.006 0.000 0.835 10 A HN 0.466 nan 8.150 nan 0.000 0.443 11 V N 0.140 120.052 119.914 -0.003 0.000 2.324 11 V HA -0.285 3.835 4.120 0.000 0.000 0.250 11 V C 2.738 178.929 176.094 0.161 0.000 1.060 11 V CA 2.571 64.899 62.300 0.047 0.000 1.042 11 V CB -1.496 30.340 31.823 0.020 0.000 0.650 11 V HN 0.636 nan 8.190 nan 0.000 0.450 12 T N 0.354 114.991 114.554 0.138 0.000 2.635 12 T HA -0.250 4.100 4.350 0.000 0.000 0.267 12 T C 1.891 176.754 174.700 0.273 0.000 1.040 12 T CA 2.104 64.357 62.100 0.255 0.000 1.156 12 T CB -0.425 68.641 68.868 0.331 0.000 0.863 12 T HN 0.302 nan 8.240 nan 0.000 0.430 13 L N 0.822 122.155 121.223 0.183 0.000 2.046 13 L HA 0.024 4.364 4.340 0.000 0.000 0.208 13 L C 2.211 179.144 176.870 0.104 0.000 1.077 13 L CA 1.401 56.323 54.840 0.137 0.000 0.747 13 L CB -0.862 41.251 42.059 0.090 0.000 0.896 13 L HN 0.197 nan 8.230 nan 0.000 0.432 14 L N -0.359 120.911 121.223 0.078 0.000 2.012 14 L HA -0.079 4.261 4.340 0.000 0.000 0.210 14 L C 2.338 179.220 176.870 0.021 0.000 1.073 14 L CA 2.174 57.022 54.840 0.014 0.000 0.748 14 L CB -1.398 40.643 42.059 -0.031 0.000 0.891 14 L HN 0.307 nan 8.230 nan 0.000 0.431 15 G N -1.125 107.774 108.800 0.165 0.000 2.446 15 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 15 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 15 G C 1.561 176.568 174.900 0.179 0.000 1.168 15 G CA 1.135 46.412 45.100 0.295 0.000 0.771 15 G HN 0.337 nan 8.290 nan 0.000 0.551 16 V N 0.974 121.051 119.914 0.273 0.000 2.282 16 V HA -0.190 3.931 4.120 0.000 0.000 0.249 16 V C 2.949 178.981 176.094 -0.103 0.000 1.057 16 V CA 1.705 64.042 62.300 0.062 0.000 1.032 16 V CB -0.482 31.429 31.823 0.147 0.000 0.645 16 V HN 0.360 nan 8.190 nan 0.000 0.447 17 L N -1.042 120.139 121.223 -0.069 0.000 2.046 17 L HA -0.204 4.136 4.340 0.000 0.000 0.208 17 L C 2.457 179.194 176.870 -0.221 0.000 1.077 17 L CA 1.282 56.054 54.840 -0.113 0.000 0.747 17 L CB -0.575 41.434 42.059 -0.082 0.000 0.896 17 L HN 0.342 nan 8.230 nan 0.000 0.432 18 L N -0.530 120.507 121.223 -0.309 0.000 2.046 18 L HA -0.233 4.107 4.340 0.000 0.000 0.208 18 L C 2.667 178.988 176.870 -0.915 0.000 1.077 18 L CA 1.775 56.270 54.840 -0.574 0.000 0.747 18 L CB -0.673 41.066 42.059 -0.532 0.000 0.896 18 L HN 0.246 nan 8.230 nan 0.000 0.432 19 Q N -0.329 119.061 119.800 -0.683 0.000 2.084 19 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 19 Q C 2.333 178.127 176.000 -0.344 0.000 0.978 19 Q CA 1.692 57.162 55.803 -0.555 0.000 0.844 19 Q CB -0.751 27.604 28.738 -0.640 0.000 0.898 19 Q HN 0.661 nan 8.270 nan 0.000 0.426 20 A N 0.200 122.861 122.820 -0.265 0.000 1.908 20 A HA -0.232 4.088 4.320 0.000 0.000 0.218 20 A C 2.013 179.522 177.584 -0.124 0.000 1.181 20 A CA 1.562 53.512 52.037 -0.145 0.000 0.627 20 A CB -0.878 18.067 19.000 -0.093 0.000 0.818 20 A HN 0.426 nan 8.150 nan 0.000 0.445 21 Y N -0.242 119.863 120.300 -0.325 0.000 2.089 21 Y HA -0.239 4.311 4.550 0.000 0.000 0.282 21 Y C 2.041 177.795 175.900 -0.244 0.000 1.139 21 Y CA 1.711 59.634 58.100 -0.295 0.000 1.123 21 Y CB -0.803 37.419 38.460 -0.396 0.000 0.980 21 Y HN 0.333 nan 8.280 nan 0.000 0.493 22 F N -0.511 119.123 119.950 -0.526 0.000 2.115 22 F HA -0.346 4.181 4.527 0.000 0.000 0.300 22 F C 2.650 178.203 175.800 -0.412 0.000 1.092 22 F CA 1.108 58.626 58.000 -0.803 0.000 1.245 22 F CB -0.679 37.951 39.000 -0.616 0.000 0.995 22 F HN 0.026 nan 8.300 nan 0.000 0.481 23 S N 0.700 116.360 115.700 -0.067 0.000 2.356 23 S HA -0.158 4.313 4.470 0.000 0.000 0.223 23 S C 1.983 176.562 174.600 -0.035 0.000 1.032 23 S CA 1.052 59.235 58.200 -0.028 0.000 1.005 23 S CB -0.496 62.685 63.200 -0.032 0.000 0.867 23 S HN 0.257 nan 8.310 nan 0.000 0.449 24 L N 1.322 122.489 121.223 -0.093 0.000 2.083 24 L HA -0.143 4.198 4.340 0.000 0.000 0.209 24 L C 2.759 179.585 176.870 -0.072 0.000 1.083 24 L CA 0.908 55.706 54.840 -0.069 0.000 0.752 24 L CB -0.523 41.497 42.059 -0.065 0.000 0.899 24 L HN 0.275 nan 8.230 nan 0.000 0.433 25 Q N -0.343 119.351 119.800 -0.177 0.000 2.084 25 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 25 Q C 2.429 178.486 176.000 0.094 0.000 0.978 25 Q CA 1.319 57.084 55.803 -0.063 0.000 0.844 25 Q CB -0.587 28.120 28.738 -0.051 0.000 0.898 25 Q HN 0.379 nan 8.270 nan 0.000 0.426 26 V N 1.266 121.245 119.914 0.108 0.000 2.307 26 V HA -0.228 3.892 4.120 0.000 0.000 0.245 26 V C 2.345 178.566 176.094 0.211 0.000 1.045 26 V CA 1.340 63.738 62.300 0.162 0.000 1.024 26 V CB -0.532 31.378 31.823 0.145 0.000 0.651 26 V HN 0.283 nan 8.190 nan 0.000 0.449 27 I N -0.368 120.284 120.570 0.137 0.000 2.264 27 I HA -0.249 3.922 4.170 0.000 0.000 0.248 27 I C 2.621 178.809 176.117 0.117 0.000 1.111 27 I CA 1.515 62.887 61.300 0.121 0.000 1.382 27 I CB -0.470 37.572 38.000 0.070 0.000 1.060 27 I HN 0.266 nan 8.210 nan 0.000 0.418 28 S N 0.655 116.418 115.700 0.105 0.000 2.343 28 S HA -0.145 4.325 4.470 0.000 0.000 0.219 28 S C 2.202 176.894 174.600 0.154 0.000 1.033 28 S CA 1.495 59.754 58.200 0.098 0.000 1.014 28 S CB -0.297 62.950 63.200 0.079 0.000 0.915 28 S HN 0.539 nan 8.310 nan 0.000 0.435 29 A N 1.046 124.019 122.820 0.254 0.000 2.125 29 A HA -0.064 4.256 4.320 0.000 0.000 0.219 29 A C 2.045 179.950 177.584 0.534 0.000 1.156 29 A CA 1.061 53.378 52.037 0.467 0.000 0.671 29 A CB -0.383 18.907 19.000 0.484 0.000 0.794 29 A HN 0.392 nan 8.150 nan 0.000 0.459 30 R N -0.829 119.880 120.500 0.348 0.000 2.073 30 R HA -0.007 4.333 4.340 0.000 0.000 0.229 30 R C 2.418 178.741 176.300 0.038 0.000 1.120 30 R CA 1.126 57.312 56.100 0.144 0.000 0.967 30 R CB -0.168 30.217 30.300 0.141 0.000 0.862 30 R HN 0.500 nan 8.270 nan 0.000 0.436 31 R N 0.001 120.531 120.500 0.050 0.000 2.062 31 R HA -0.017 4.323 4.340 0.000 0.000 0.231 31 R C 2.332 178.601 176.300 -0.051 0.000 1.136 31 R CA 1.239 57.336 56.100 -0.006 0.000 0.948 31 R CB -0.430 29.867 30.300 -0.005 0.000 0.845 31 R HN 0.154 nan 8.270 nan 0.000 0.430 32 A N 0.790 123.564 122.820 -0.077 0.000 1.927 32 A HA -0.172 4.149 4.320 0.000 0.000 0.220 32 A C 1.424 178.710 177.584 -0.496 0.000 1.185 32 A CA 1.551 53.398 52.037 -0.317 0.000 0.639 32 A CB -0.459 18.285 19.000 -0.427 0.000 0.820 32 A HN 0.318 nan 8.150 nan 0.000 0.451 33 F N -1.441 118.497 119.950 -0.020 0.000 2.668 33 F HA 0.338 4.865 4.527 0.000 0.000 0.301 33 F C 0.551 176.274 175.800 -0.128 0.000 1.106 33 F CA -0.453 57.516 58.000 -0.052 0.000 1.289 33 F CB 0.182 39.175 39.000 -0.012 0.000 1.006 33 F HN 0.031 nan 8.300 nan 0.000 0.535 34 R N 0.882 121.371 120.500 -0.018 0.000 3.022 34 R HA -0.139 4.201 4.340 0.000 0.000 0.248 34 R C -1.268 174.949 176.300 -0.140 0.000 0.874 34 R CA 0.068 56.126 56.100 -0.070 0.000 0.626 34 R CB -1.824 28.445 30.300 -0.052 0.000 1.255 34 R HN 0.056 nan 8.270 nan 0.000 0.496 35 V N 1.092 120.851 119.914 -0.259 0.000 2.313 35 V HA 0.181 4.301 4.120 0.000 0.000 0.278 35 V C 0.680 176.607 176.094 -0.278 0.000 1.017 35 V CA -0.516 61.541 62.300 -0.405 0.000 0.823 35 V CB 1.869 33.093 31.823 -0.998 0.000 1.010 35 V HN 0.356 nan 8.190 nan 0.000 0.443 36 S N 7.216 122.812 115.700 -0.173 0.000 2.576 36 S HA 0.222 4.692 4.470 0.000 0.000 0.276 36 S C -0.858 173.692 174.600 -0.083 0.000 1.339 36 S CA -0.818 57.321 58.200 -0.102 0.000 1.039 36 S CB 1.306 64.463 63.200 -0.071 0.000 0.902 36 S HN 0.672 nan 8.310 nan 0.000 0.516 37 P HA -0.165 nan 4.420 nan 0.000 0.217 37 P C -1.568 175.728 177.300 -0.006 0.000 1.158 37 P CA 1.811 64.907 63.100 -0.007 0.000 0.887 37 P CB -1.335 30.367 31.700 0.004 0.000 0.792 38 P HA 0.031 nan 4.420 nan 0.000 0.229 38 P C 0.721 178.006 177.300 -0.025 0.000 1.160 38 P CA 0.548 63.642 63.100 -0.010 0.000 0.777 38 P CB -0.057 31.637 31.700 -0.011 0.000 0.814 39 L N -0.490 120.702 121.223 -0.052 0.000 2.349 39 L HA 0.135 4.476 4.340 0.000 0.000 0.275 39 L C 1.324 178.137 176.870 -0.095 0.000 1.115 39 L CA 0.346 55.140 54.840 -0.076 0.000 0.820 39 L CB 0.958 42.953 42.059 -0.106 0.000 1.135 39 L HN -0.128 nan 8.230 nan 0.000 0.445 40 T N 0.438 114.921 114.554 -0.118 0.000 3.054 40 T HA 0.028 4.378 4.350 0.000 0.000 0.255 40 T C 0.391 174.984 174.700 -0.177 0.000 1.035 40 T CA 0.225 62.162 62.100 -0.272 0.000 0.941 40 T CB 0.075 68.763 68.868 -0.300 0.000 1.026 40 T HN 0.639 nan 8.240 nan 0.000 0.533 41 T N -0.378 114.145 114.554 -0.052 0.000 2.907 41 T HA 0.727 5.077 4.350 0.000 0.000 0.292 41 T C -0.204 174.491 174.700 -0.010 0.000 1.043 41 T CA 0.126 62.230 62.100 0.006 0.000 1.003 41 T CB 1.584 70.439 68.868 -0.022 0.000 1.084 41 T HN 0.319 nan 8.240 nan 0.000 0.483 42 G N 2.939 111.765 108.800 0.043 0.000 2.435 42 G HA2 0.493 4.453 3.960 0.000 0.000 0.228 42 G HA3 0.493 4.453 3.960 0.000 0.000 0.228 42 G C -3.033 171.875 174.900 0.013 0.000 1.198 42 G CA -0.683 44.406 45.100 -0.018 0.000 0.948 42 G HN 0.694 nan 8.290 nan 0.000 0.487 43 P HA 0.210 nan 4.420 nan 0.000 0.265 43 P C -2.079 175.164 177.300 -0.094 0.000 1.187 43 P CA -0.667 62.406 63.100 -0.045 0.000 0.766 43 P CB 0.843 32.516 31.700 -0.045 0.000 0.820 44 P HA -0.215 nan 4.420 nan 0.000 0.217 44 P C 1.319 178.494 177.300 -0.208 0.000 1.151 44 P CA 1.649 64.684 63.100 -0.109 0.000 0.849 44 P CB 0.035 31.691 31.700 -0.072 0.000 0.787 45 E N -1.666 118.338 120.200 -0.327 0.000 2.085 45 E HA -0.180 4.170 4.350 0.000 0.000 0.194 45 E C 1.743 177.961 176.600 -0.636 0.000 0.994 45 E CA 1.065 57.157 56.400 -0.514 0.000 0.801 45 E CB -1.082 28.158 29.700 -0.766 0.000 0.743 45 E HN 0.293 nan 8.360 nan 0.000 0.453 46 F N 1.442 120.877 119.950 -0.860 0.000 2.098 46 F HA -0.073 4.454 4.527 0.000 0.000 0.294 46 F C 1.955 177.592 175.800 -0.271 0.000 1.107 46 F CA 1.436 59.126 58.000 -0.516 0.000 1.234 46 F CB -0.155 38.632 39.000 -0.356 0.000 1.002 46 F HN -0.071 nan 8.300 nan 0.000 0.472 47 E N 0.106 120.124 120.200 -0.303 0.000 2.097 47 E HA -0.263 4.087 4.350 0.000 0.000 0.196 47 E C 2.325 178.689 176.600 -0.392 0.000 1.000 47 E CA 1.523 57.734 56.400 -0.314 0.000 0.804 47 E CB -0.155 29.491 29.700 -0.091 0.000 0.740 47 E HN 0.422 nan 8.360 nan 0.000 0.454 48 R N 0.054 120.305 120.500 -0.415 0.000 2.073 48 R HA -0.130 4.210 4.340 0.000 0.000 0.234 48 R C 2.428 178.182 176.300 -0.910 0.000 1.134 48 R CA 1.192 56.918 56.100 -0.624 0.000 0.952 48 R CB -0.336 29.742 30.300 -0.369 0.000 0.850 48 R HN 0.053 nan 8.270 nan 0.000 0.433 49 V N 0.249 119.751 119.914 -0.687 0.000 2.261 49 V HA -0.304 3.816 4.120 0.000 0.000 0.246 49 V C 1.946 177.685 176.094 -0.592 0.000 1.047 49 V CA 1.996 63.889 62.300 -0.677 0.000 1.015 49 V CB -0.644 30.943 31.823 -0.393 0.000 0.642 49 V HN 0.337 nan 8.190 nan 0.000 0.446 50 Y N 1.302 121.152 120.300 -0.751 0.000 2.053 50 Y HA -0.287 4.263 4.550 0.000 0.000 0.277 50 Y C 2.752 178.400 175.900 -0.419 0.000 1.159 50 Y CA 1.992 59.725 58.100 -0.611 0.000 1.125 50 Y CB -0.295 37.635 38.460 -0.883 0.000 0.969 50 Y HN 0.023 nan 8.280 nan 0.000 0.492 51 R N 0.671 120.867 120.500 -0.506 0.000 2.105 51 R HA -0.141 4.199 4.340 0.000 0.000 0.239 51 R C 2.463 178.496 176.300 -0.444 0.000 1.135 51 R CA 1.134 56.963 56.100 -0.453 0.000 0.967 51 R CB -1.511 28.637 30.300 -0.254 0.000 0.861 51 R HN 0.575 nan 8.270 nan 0.000 0.442 52 A N 1.188 123.548 122.820 -0.767 0.000 1.858 52 A HA -0.214 4.106 4.320 0.000 0.000 0.216 52 A C 2.177 179.715 177.584 -0.075 0.000 1.190 52 A CA 1.529 53.326 52.037 -0.399 0.000 0.617 52 A CB -0.550 17.924 19.000 -0.877 0.000 0.827 52 A HN 0.289 nan 8.150 nan 0.000 0.443 53 Q N 0.279 120.024 119.800 -0.090 0.000 2.061 53 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 53 Q C 2.073 178.015 176.000 -0.096 0.000 0.984 53 Q CA 2.483 58.273 55.803 -0.022 0.000 0.846 53 Q CB -0.463 28.280 28.738 0.008 0.000 0.902 53 Q HN 0.415 nan 8.270 nan 0.000 0.421 54 V N 2.164 121.919 119.914 -0.264 0.000 2.407 54 V HA -0.222 3.898 4.120 0.000 0.000 0.248 54 V C 2.495 178.577 176.094 -0.019 0.000 1.055 54 V CA 1.902 64.072 62.300 -0.217 0.000 1.049 54 V CB -0.944 30.628 31.823 -0.418 0.000 0.662 54 V HN 0.474 nan 8.190 nan 0.000 0.455 55 N N -0.081 118.649 118.700 0.050 0.000 2.106 55 N HA -0.182 4.559 4.740 0.000 0.000 0.188 55 N C 1.879 177.507 175.510 0.196 0.000 1.029 55 N CA 2.010 55.165 53.050 0.175 0.000 0.848 55 N CB -0.131 38.508 38.487 0.252 0.000 1.007 55 N HN 0.495 nan 8.380 nan 0.000 0.423 56 C N 0.177 119.549 119.300 0.120 0.000 2.425 56 C HA 0.022 4.482 4.460 0.000 0.000 0.277 56 C C 3.071 178.215 174.990 0.256 0.000 1.280 56 C CA 0.503 59.611 59.018 0.150 0.000 1.744 56 C CB -1.119 26.665 27.740 0.073 0.000 1.989 56 C HN 0.465 nan 8.230 nan 0.000 0.491 57 S N 0.659 116.463 115.700 0.174 0.000 2.382 57 S HA -0.173 4.297 4.470 0.000 0.000 0.228 57 S C 1.877 176.605 174.600 0.213 0.000 1.027 57 S CA 1.749 60.044 58.200 0.158 0.000 0.991 57 S CB -0.397 62.843 63.200 0.067 0.000 0.823 57 S HN 0.876 nan 8.310 nan 0.000 0.469 58 E N -0.733 119.577 120.200 0.183 0.000 2.299 58 E HA -0.076 4.274 4.350 0.000 0.000 0.193 58 E C 1.137 177.770 176.600 0.055 0.000 0.998 58 E CA 0.760 57.217 56.400 0.094 0.000 0.851 58 E CB -0.325 29.385 29.700 0.017 0.000 0.795 58 E HN 0.571 nan 8.360 nan 0.000 0.492 59 Y N -0.528 119.852 120.300 0.134 0.000 2.490 59 Y HA 0.061 4.611 4.550 0.000 0.000 0.285 59 Y C 1.734 177.770 175.900 0.227 0.000 1.117 59 Y CA 0.253 58.435 58.100 0.137 0.000 1.262 59 Y CB -0.065 38.482 38.460 0.145 0.000 1.043 59 Y HN 0.059 nan 8.280 nan 0.000 0.553 60 F N 2.014 122.134 119.950 0.284 0.000 2.091 60 F HA -0.171 4.356 4.527 0.000 0.000 0.299 60 F C -0.811 175.138 175.800 0.248 0.000 1.103 60 F CA 1.310 59.493 58.000 0.306 0.000 1.228 60 F CB -1.469 37.679 39.000 0.246 0.000 0.984 60 F HN -0.004 nan 8.300 nan 0.000 0.477 61 P HA -0.150 nan 4.420 nan 0.000 0.218 61 P C 2.131 179.376 177.300 -0.091 0.000 1.149 61 P CA 1.443 64.524 63.100 -0.031 0.000 0.817 61 P CB -0.132 31.578 31.700 0.017 0.000 0.785 62 L N -1.933 119.258 121.223 -0.054 0.000 2.017 62 L HA -0.180 4.160 4.340 0.000 0.000 0.208 62 L C 2.431 179.214 176.870 -0.146 0.000 1.073 62 L CA 1.717 56.494 54.840 -0.105 0.000 0.745 62 L CB -1.156 40.842 42.059 -0.102 0.000 0.894 62 L HN 0.001 nan 8.230 nan 0.000 0.432 63 F N 1.067 120.840 119.950 -0.294 0.000 2.069 63 F HA -0.234 4.293 4.527 0.000 0.000 0.298 63 F C 2.258 177.864 175.800 -0.322 0.000 1.113 63 F CA 1.545 59.280 58.000 -0.442 0.000 1.214 63 F CB -0.425 38.244 39.000 -0.551 0.000 0.978 63 F HN -0.135 nan 8.300 nan 0.000 0.474 64 L N 0.430 121.224 121.223 -0.714 0.000 1.970 64 L HA -0.232 4.108 4.340 0.000 0.000 0.212 64 L C 2.952 179.655 176.870 -0.278 0.000 1.071 64 L CA 1.455 55.918 54.840 -0.628 0.000 0.751 64 L CB -1.534 40.281 42.059 -0.407 0.000 0.889 64 L HN 0.318 nan 8.230 nan 0.000 0.432 65 A N -0.218 122.479 122.820 -0.205 0.000 1.884 65 A HA -0.272 4.048 4.320 0.000 0.000 0.219 65 A C 2.358 179.884 177.584 -0.096 0.000 1.197 65 A CA 2.800 54.769 52.037 -0.113 0.000 0.637 65 A CB -1.169 17.762 19.000 -0.116 0.000 0.827 65 A HN 0.460 nan 8.150 nan 0.000 0.450 66 T N -0.151 114.297 114.554 -0.176 0.000 2.737 66 T HA -0.119 4.231 4.350 0.000 0.000 0.265 66 T C 1.845 176.441 174.700 -0.173 0.000 1.038 66 T CA 1.379 63.384 62.100 -0.158 0.000 1.144 66 T CB -0.457 68.299 68.868 -0.187 0.000 0.866 66 T HN 0.323 nan 8.240 nan 0.000 0.434 67 L N -0.064 120.956 121.223 -0.338 0.000 1.997 67 L HA -0.133 4.207 4.340 0.000 0.000 0.216 67 L C 2.056 178.741 176.870 -0.308 0.000 1.074 67 L CA 1.871 56.462 54.840 -0.415 0.000 0.763 67 L CB -0.775 40.815 42.059 -0.782 0.000 0.890 67 L HN 0.381 nan 8.230 nan 0.000 0.434 68 W N -1.363 119.807 121.300 -0.217 0.000 2.379 68 W HA -0.088 4.573 4.660 0.000 0.000 0.307 68 W C 2.554 179.068 176.519 -0.009 0.000 1.200 68 W CA 1.512 58.791 57.345 -0.110 0.000 1.297 68 W CB -0.942 28.448 29.460 -0.116 0.000 1.140 68 W HN -0.102 nan 8.180 nan 0.000 0.507 69 V N 0.786 120.829 119.914 0.216 0.000 2.332 69 V HA -0.345 3.775 4.120 0.000 0.000 0.248 69 V C 2.314 178.555 176.094 0.244 0.000 1.055 69 V CA 2.167 64.602 62.300 0.224 0.000 1.038 69 V CB -1.616 30.244 31.823 0.062 0.000 0.651 69 V HN 0.242 nan 8.190 nan 0.000 0.450 70 A N 0.382 123.269 122.820 0.111 0.000 1.873 70 A HA -0.069 4.251 4.320 0.000 0.000 0.215 70 A C 2.441 180.124 177.584 0.164 0.000 1.186 70 A CA 1.878 53.985 52.037 0.117 0.000 0.616 70 A CB -1.267 17.730 19.000 -0.004 0.000 0.823 70 A HN 0.530 nan 8.150 nan 0.000 0.442 71 G N -0.289 108.533 108.800 0.038 0.000 2.442 71 G HA2 -0.185 3.775 3.960 0.000 0.000 0.219 71 G HA3 -0.185 3.775 3.960 0.000 0.000 0.219 71 G C 1.514 176.420 174.900 0.010 0.000 1.141 71 G CA 1.194 46.271 45.100 -0.038 0.000 0.763 71 G HN 0.472 nan 8.290 nan 0.000 0.554 72 I N -1.197 119.420 120.570 0.078 0.000 2.480 72 I HA 0.132 4.302 4.170 0.000 0.000 0.251 72 I C 1.764 177.801 176.117 -0.133 0.000 1.124 72 I CA 0.513 61.799 61.300 -0.024 0.000 1.444 72 I CB 0.123 38.123 38.000 0.001 0.000 1.098 72 I HN 0.097 nan 8.210 nan 0.000 0.428 73 F N -1.509 118.495 119.950 0.090 0.000 2.731 73 F HA 0.084 4.612 4.527 0.000 0.000 0.298 73 F C 1.602 177.511 175.800 0.181 0.000 1.106 73 F CA 0.327 58.391 58.000 0.106 0.000 1.329 73 F CB 0.226 39.280 39.000 0.089 0.000 1.100 73 F HN -0.054 nan 8.300 nan 0.000 0.592 74 F N -1.236 118.824 119.950 0.183 0.000 2.463 74 F HA 0.325 4.852 4.527 0.000 0.000 0.271 74 F C -0.333 175.576 175.800 0.182 0.000 0.888 74 F CA 0.226 58.321 58.000 0.158 0.000 1.149 74 F CB 0.609 39.694 39.000 0.143 0.000 1.071 74 F HN -0.142 nan 8.300 nan 0.000 0.802 75 H N 0.130 119.328 119.070 0.214 0.000 3.179 75 H HA 0.152 4.708 4.556 0.000 0.000 0.301 75 H C 0.331 175.717 175.328 0.097 0.000 1.382 75 H CA -0.265 55.826 56.048 0.071 0.000 1.605 75 H CB 0.423 30.192 29.762 0.011 0.000 2.343 75 H HN 0.266 nan 8.280 nan 0.000 0.372 76 E N 2.982 122.949 120.200 -0.388 0.000 2.049 76 E HA -0.158 4.192 4.350 0.000 0.000 0.198 76 E C 1.837 178.247 176.600 -0.317 0.000 1.007 76 E CA 1.837 58.041 56.400 -0.326 0.000 0.809 76 E CB -0.246 29.275 29.700 -0.299 0.000 0.749 76 E HN 0.841 nan 8.360 nan 0.000 0.450 77 G N 0.446 108.921 108.800 -0.542 0.000 2.418 77 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 77 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 77 G C 1.631 176.596 174.900 0.108 0.000 1.158 77 G CA 1.073 46.084 45.100 -0.147 0.000 0.771 77 G HN 0.437 nan 8.290 nan 0.000 0.545 78 A N 1.117 124.172 122.820 0.393 0.000 1.873 78 A HA 0.350 4.670 4.320 0.000 0.000 0.215 78 A C 2.833 180.520 177.584 0.171 0.000 1.186 78 A CA 2.124 54.372 52.037 0.352 0.000 0.616 78 A CB -0.839 18.478 19.000 0.529 0.000 0.823 78 A HN 0.758 nan 8.150 nan 0.000 0.442 79 A N 0.106 123.002 122.820 0.127 0.000 1.865 79 A HA 0.092 4.412 4.320 0.000 0.000 0.217 79 A C 2.536 180.105 177.584 -0.026 0.000 1.191 79 A CA 2.397 54.442 52.037 0.013 0.000 0.623 79 A CB -1.193 17.782 19.000 -0.043 0.000 0.826 79 A HN 1.140 nan 8.150 nan 0.000 0.444 80 A N -0.536 122.248 122.820 -0.060 0.000 1.940 80 A HA -0.070 4.250 4.320 0.000 0.000 0.219 80 A C 2.186 179.780 177.584 0.017 0.000 1.176 80 A CA 1.586 53.586 52.037 -0.062 0.000 0.631 80 A CB -0.578 18.365 19.000 -0.095 0.000 0.814 80 A HN 0.494 nan 8.150 nan 0.000 0.446 81 L N -1.328 119.926 121.223 0.051 0.000 2.072 81 L HA -0.202 4.139 4.340 0.000 0.000 0.205 81 L C 2.746 179.679 176.870 0.105 0.000 1.079 81 L CA 1.017 55.908 54.840 0.085 0.000 0.752 81 L CB -0.649 41.470 42.059 0.100 0.000 0.906 81 L HN 0.500 nan 8.230 nan 0.000 0.436 82 C N 0.171 119.531 119.300 0.100 0.000 2.413 82 C HA -0.154 4.306 4.460 0.000 0.000 0.277 82 C C 2.936 178.032 174.990 0.176 0.000 1.228 82 C CA 1.109 60.200 59.018 0.121 0.000 1.731 82 C CB -1.415 26.374 27.740 0.082 0.000 2.042 82 C HN 0.718 nan 8.230 nan 0.000 0.468 83 G N 0.163 109.073 108.800 0.183 0.000 2.513 83 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 83 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 83 G C 1.544 176.569 174.900 0.209 0.000 1.160 83 G CA 0.962 46.280 45.100 0.363 0.000 0.767 83 G HN 0.552 nan 8.290 nan 0.000 0.571 84 L N 0.072 121.344 121.223 0.083 0.000 2.012 84 L HA -0.133 4.207 4.340 0.000 0.000 0.210 84 L C 3.082 179.945 176.870 -0.011 0.000 1.073 84 L CA 0.870 55.667 54.840 -0.072 0.000 0.748 84 L CB -0.670 41.393 42.059 0.006 0.000 0.891 84 L HN 0.131 nan 8.230 nan 0.000 0.431 85 V N -0.743 119.269 119.914 0.164 0.000 2.255 85 V HA -0.368 3.752 4.120 0.000 0.000 0.247 85 V C 2.222 178.424 176.094 0.180 0.000 1.051 85 V CA 2.188 64.625 62.300 0.228 0.000 1.018 85 V CB -0.808 31.131 31.823 0.193 0.000 0.641 85 V HN 0.406 nan 8.190 nan 0.000 0.445 86 Y N 0.623 120.946 120.300 0.038 0.000 2.053 86 Y HA -0.275 4.275 4.550 0.000 0.000 0.277 86 Y C 2.304 178.140 175.900 -0.106 0.000 1.159 86 Y CA 1.939 60.022 58.100 -0.028 0.000 1.125 86 Y CB -0.462 37.977 38.460 -0.036 0.000 0.969 86 Y HN 0.118 nan 8.280 nan 0.000 0.492 87 L N -1.050 120.044 121.223 -0.216 0.000 2.043 87 L HA -0.281 4.059 4.340 0.000 0.000 0.212 87 L C 2.464 179.188 176.870 -0.243 0.000 1.075 87 L CA 1.822 56.444 54.840 -0.362 0.000 0.752 87 L CB -0.881 40.952 42.059 -0.378 0.000 0.891 87 L HN 0.277 nan 8.230 nan 0.000 0.432 88 F N -0.198 119.705 119.950 -0.077 0.000 2.102 88 F HA -0.256 4.272 4.527 0.000 0.000 0.298 88 F C 2.705 178.482 175.800 -0.037 0.000 1.105 88 F CA 0.794 58.771 58.000 -0.037 0.000 1.239 88 F CB -0.423 38.572 39.000 -0.008 0.000 0.991 88 F HN 0.050 nan 8.300 nan 0.000 0.474 89 A N 0.149 123.041 122.820 0.120 0.000 1.908 89 A HA -0.211 4.109 4.320 0.000 0.000 0.218 89 A C 2.261 179.835 177.584 -0.018 0.000 1.181 89 A CA 1.435 53.492 52.037 0.033 0.000 0.627 89 A CB -0.574 18.415 19.000 -0.019 0.000 0.818 89 A HN 0.176 nan 8.150 nan 0.000 0.445 90 R N -1.006 119.385 120.500 -0.181 0.000 2.081 90 R HA -0.125 4.215 4.340 0.000 0.000 0.235 90 R C 2.134 178.574 176.300 0.234 0.000 1.131 90 R CA 1.545 57.581 56.100 -0.107 0.000 0.960 90 R CB -1.161 28.964 30.300 -0.292 0.000 0.856 90 R HN 0.581 nan 8.270 nan 0.000 0.436 91 L N 1.361 122.758 121.223 0.291 0.000 2.046 91 L HA -0.165 4.175 4.340 0.000 0.000 0.208 91 L C 2.361 179.432 176.870 0.334 0.000 1.077 91 L CA 1.732 56.825 54.840 0.421 0.000 0.747 91 L CB -0.267 41.968 42.059 0.294 0.000 0.896 91 L HN -0.001 nan 8.230 nan 0.000 0.432 92 R N -1.618 119.018 120.500 0.226 0.000 2.081 92 R HA -0.235 4.105 4.340 0.000 0.000 0.235 92 R C 2.309 178.697 176.300 0.146 0.000 1.131 92 R CA 1.961 58.158 56.100 0.162 0.000 0.960 92 R CB -0.932 29.437 30.300 0.116 0.000 0.856 92 R HN 0.505 nan 8.270 nan 0.000 0.436 93 Y N 0.748 121.065 120.300 0.028 0.000 2.128 93 Y HA -0.306 4.244 4.550 0.000 0.000 0.284 93 Y C 2.098 178.002 175.900 0.006 0.000 1.154 93 Y CA 1.717 59.802 58.100 -0.026 0.000 1.149 93 Y CB -0.534 37.869 38.460 -0.096 0.000 0.976 93 Y HN 0.004 nan 8.280 nan 0.000 0.505 94 F N 1.183 121.088 119.950 -0.075 0.000 2.126 94 F HA -0.263 4.264 4.527 0.000 0.000 0.299 94 F C 2.261 177.954 175.800 -0.178 0.000 1.096 94 F CA 2.279 60.114 58.000 -0.274 0.000 1.255 94 F CB -0.414 38.291 39.000 -0.491 0.000 0.997 94 F HN 0.191 nan 8.300 nan 0.000 0.479 95 Q N -0.390 119.465 119.800 0.091 0.000 2.137 95 Q HA -0.018 4.322 4.340 0.000 0.000 0.198 95 Q C 2.559 178.510 176.000 -0.082 0.000 0.960 95 Q CA 1.033 56.861 55.803 0.043 0.000 0.847 95 Q CB -0.714 28.134 28.738 0.182 0.000 0.915 95 Q HN 0.565 nan 8.270 nan 0.000 0.448 96 G N 0.475 109.221 108.800 -0.090 0.000 2.459 96 G HA2 -0.315 3.645 3.960 0.000 0.000 0.217 96 G HA3 -0.315 3.645 3.960 0.000 0.000 0.217 96 G C 1.178 175.980 174.900 -0.162 0.000 1.183 96 G CA 0.708 45.739 45.100 -0.115 0.000 0.776 96 G HN 0.391 nan 8.290 nan 0.000 0.552 97 Y N 1.583 121.595 120.300 -0.480 0.000 2.114 97 Y HA -0.215 4.335 4.550 0.000 0.000 0.282 97 Y C 3.116 178.756 175.900 -0.433 0.000 1.165 97 Y CA 1.088 58.866 58.100 -0.535 0.000 1.148 97 Y CB -0.021 37.942 38.460 -0.828 0.000 0.972 97 Y HN 0.300 nan 8.280 nan 0.000 0.504 98 A N 0.135 122.753 122.820 -0.336 0.000 1.972 98 A HA -0.212 4.108 4.320 0.000 0.000 0.219 98 A C 2.073 179.545 177.584 -0.186 0.000 1.169 98 A CA 1.778 53.588 52.037 -0.379 0.000 0.635 98 A CB -0.515 18.207 19.000 -0.464 0.000 0.810 98 A HN 0.496 nan 8.150 nan 0.000 0.446 99 R N -0.140 120.289 120.500 -0.119 0.000 2.051 99 R HA 0.071 4.411 4.340 0.000 0.000 0.225 99 R C 0.536 176.804 176.300 -0.053 0.000 1.155 99 R CA 1.295 57.357 56.100 -0.063 0.000 0.945 99 R CB -0.074 30.202 30.300 -0.039 0.000 0.840 99 R HN 0.589 nan 8.270 nan 0.000 0.432 100 S N -1.935 113.735 115.700 -0.051 0.000 2.546 100 S HA 0.530 5.000 4.470 0.000 0.000 0.274 100 S C 0.043 174.609 174.600 -0.056 0.000 1.121 100 S CA -0.528 57.648 58.200 -0.040 0.000 0.887 100 S CB 2.041 65.219 63.200 -0.037 0.000 1.094 100 S HN 0.212 nan 8.310 nan 0.000 0.474 101 A N 0.576 123.369 122.820 -0.044 0.000 2.259 101 A HA -0.006 4.314 4.320 0.000 0.000 0.212 101 A C 1.850 179.305 177.584 -0.215 0.000 1.178 101 A CA 1.607 53.546 52.037 -0.163 0.000 0.734 101 A CB -0.718 18.231 19.000 -0.085 0.000 0.774 101 A HN 0.816 nan 8.150 nan 0.000 0.481 102 Q N -0.288 119.434 119.800 -0.130 0.000 2.259 102 Q HA 0.169 4.509 4.340 0.000 0.000 0.201 102 Q C 1.466 177.405 176.000 -0.102 0.000 0.938 102 Q CA 1.057 56.801 55.803 -0.098 0.000 0.872 102 Q CB -0.391 28.316 28.738 -0.051 0.000 0.971 102 Q HN 0.576 nan 8.270 nan 0.000 0.494 103 L N 1.041 122.201 121.223 -0.105 0.000 2.622 103 L HA 0.017 4.357 4.340 0.000 0.000 0.233 103 L C 1.769 178.560 176.870 -0.132 0.000 1.156 103 L CA 0.733 55.522 54.840 -0.086 0.000 0.866 103 L CB -0.239 41.781 42.059 -0.066 0.000 0.980 103 L HN 0.227 nan 8.230 nan 0.000 0.448 104 R N -0.521 119.830 120.500 -0.249 0.000 2.210 104 R HA 0.034 4.374 4.340 0.000 0.000 0.203 104 R C 1.880 178.086 176.300 -0.156 0.000 1.010 104 R CA 0.388 56.272 56.100 -0.361 0.000 1.008 104 R CB -0.494 29.303 30.300 -0.838 0.000 0.923 104 R HN 0.197 nan 8.270 nan 0.000 0.469 105 L N 1.053 122.189 121.223 -0.144 0.000 1.970 105 L HA -0.146 4.194 4.340 0.000 0.000 0.212 105 L C 2.790 179.624 176.870 -0.060 0.000 1.071 105 L CA 1.645 56.393 54.840 -0.153 0.000 0.751 105 L CB -0.732 41.340 42.059 0.021 0.000 0.889 105 L HN 0.404 nan 8.230 nan 0.000 0.432 106 A N 0.538 123.450 122.820 0.154 0.000 1.859 106 A HA -0.159 4.161 4.320 0.000 0.000 0.217 106 A C 0.017 177.716 177.584 0.191 0.000 1.198 106 A CA 2.170 54.368 52.037 0.269 0.000 0.629 106 A CB -2.067 17.023 19.000 0.150 0.000 0.830 106 A HN 0.334 nan 8.150 nan 0.000 0.446 107 P HA -0.136 nan 4.420 nan 0.000 0.218 107 P C 1.673 179.010 177.300 0.061 0.000 1.149 107 P CA 1.094 64.255 63.100 0.102 0.000 0.817 107 P CB -0.193 31.578 31.700 0.118 0.000 0.785 108 L N -0.648 120.587 121.223 0.021 0.000 2.012 108 L HA -0.182 4.158 4.340 0.000 0.000 0.210 108 L C 2.650 179.409 176.870 -0.185 0.000 1.073 108 L CA 1.873 56.602 54.840 -0.186 0.000 0.748 108 L CB -1.522 40.369 42.059 -0.281 0.000 0.891 108 L HN -0.145 nan 8.230 nan 0.000 0.431 109 Y N -0.450 119.866 120.300 0.026 0.000 2.128 109 Y HA -0.250 4.300 4.550 0.000 0.000 0.284 109 Y C 2.569 178.507 175.900 0.063 0.000 1.154 109 Y CA 1.250 59.379 58.100 0.048 0.000 1.149 109 Y CB -0.979 37.508 38.460 0.045 0.000 0.976 109 Y HN 0.336 nan 8.280 nan 0.000 0.505 110 A N 0.371 123.313 122.820 0.203 0.000 1.873 110 A HA -0.303 4.017 4.320 0.000 0.000 0.218 110 A C 2.471 180.130 177.584 0.125 0.000 1.193 110 A CA 2.696 54.820 52.037 0.145 0.000 0.629 110 A CB -1.371 17.696 19.000 0.112 0.000 0.826 110 A HN 0.533 nan 8.150 nan 0.000 0.447 111 S N 0.107 115.838 115.700 0.052 0.000 2.382 111 S HA 0.010 4.480 4.470 0.000 0.000 0.228 111 S C 2.095 176.801 174.600 0.177 0.000 1.027 111 S CA 1.531 59.755 58.200 0.041 0.000 0.991 111 S CB -0.749 62.318 63.200 -0.221 0.000 0.823 111 S HN 1.021 nan 8.310 nan 0.000 0.469 112 A N 2.200 125.088 122.820 0.113 0.000 1.902 112 A HA -0.007 4.313 4.320 0.000 0.000 0.217 112 A C 2.413 180.184 177.584 0.313 0.000 1.181 112 A CA 1.302 53.443 52.037 0.174 0.000 0.623 112 A CB -0.630 18.501 19.000 0.217 0.000 0.818 112 A HN 0.569 nan 8.150 nan 0.000 0.443 113 R N -0.654 120.020 120.500 0.290 0.000 2.070 113 R HA -0.104 4.236 4.340 0.000 0.000 0.233 113 R C 2.565 179.013 176.300 0.247 0.000 1.137 113 R CA 1.318 57.585 56.100 0.279 0.000 0.945 113 R CB -0.513 29.904 30.300 0.195 0.000 0.845 113 R HN 0.506 nan 8.270 nan 0.000 0.430 114 A N 1.069 124.019 122.820 0.217 0.000 1.908 114 A HA -0.192 4.128 4.320 0.000 0.000 0.218 114 A C 2.067 179.750 177.584 0.167 0.000 1.181 114 A CA 1.270 53.430 52.037 0.204 0.000 0.627 114 A CB -0.536 18.617 19.000 0.255 0.000 0.818 114 A HN 0.230 nan 8.150 nan 0.000 0.445 115 L N -1.885 119.427 121.223 0.148 0.000 2.056 115 L HA -0.058 4.282 4.340 0.000 0.000 0.207 115 L C 2.179 179.015 176.870 -0.056 0.000 1.078 115 L CA 1.608 56.420 54.840 -0.046 0.000 0.749 115 L CB -0.714 41.260 42.059 -0.142 0.000 0.901 115 L HN 0.613 nan 8.230 nan 0.000 0.433 116 W N -1.369 119.959 121.300 0.046 0.000 2.358 116 W HA -0.219 4.442 4.660 0.000 0.000 0.303 116 W C 2.372 178.889 176.519 -0.004 0.000 1.208 116 W CA 0.626 57.986 57.345 0.024 0.000 1.274 116 W CB -0.224 29.259 29.460 0.038 0.000 1.138 116 W HN 0.173 nan 8.180 nan 0.000 0.515 117 L N 0.349 121.712 121.223 0.234 0.000 2.012 117 L HA -0.189 4.151 4.340 0.000 0.000 0.210 117 L C 2.106 178.986 176.870 0.018 0.000 1.073 117 L CA 1.824 56.726 54.840 0.104 0.000 0.748 117 L CB -1.325 40.782 42.059 0.080 0.000 0.891 117 L HN 0.043 nan 8.230 nan 0.000 0.431 118 L N -1.685 119.543 121.223 0.008 0.000 2.012 118 L HA -0.265 4.075 4.340 0.000 0.000 0.210 118 L C 2.470 179.306 176.870 -0.057 0.000 1.073 118 L CA 1.364 56.173 54.840 -0.053 0.000 0.748 118 L CB -0.448 41.572 42.059 -0.066 0.000 0.891 118 L HN 0.135 nan 8.230 nan 0.000 0.431 119 V N -0.218 119.685 119.914 -0.017 0.000 2.332 119 V HA -0.343 3.777 4.120 0.000 0.000 0.248 119 V C 2.690 178.812 176.094 0.047 0.000 1.055 119 V CA 1.863 64.170 62.300 0.012 0.000 1.038 119 V CB -0.822 31.028 31.823 0.045 0.000 0.651 119 V HN 0.539 nan 8.190 nan 0.000 0.450 120 A N -0.294 122.570 122.820 0.073 0.000 1.883 120 A HA -0.179 4.141 4.320 0.000 0.000 0.217 120 A C 2.203 179.736 177.584 -0.084 0.000 1.186 120 A CA 1.954 54.005 52.037 0.024 0.000 0.624 120 A CB -0.554 18.460 19.000 0.023 0.000 0.822 120 A HN 0.500 nan 8.150 nan 0.000 0.444 121 L N -0.884 120.206 121.223 -0.222 0.000 2.017 121 L HA -0.214 4.126 4.340 0.000 0.000 0.208 121 L C 3.141 179.900 176.870 -0.185 0.000 1.073 121 L CA 1.230 55.757 54.840 -0.522 0.000 0.745 121 L CB -0.805 40.786 42.059 -0.779 0.000 0.894 121 L HN 0.454 nan 8.230 nan 0.000 0.432 122 A N 0.150 122.929 122.820 -0.068 0.000 1.940 122 A HA -0.212 4.108 4.320 0.000 0.000 0.219 122 A C 2.528 180.135 177.584 0.038 0.000 1.176 122 A CA 1.944 53.996 52.037 0.026 0.000 0.631 122 A CB -0.649 18.345 19.000 -0.009 0.000 0.814 122 A HN 0.444 nan 8.150 nan 0.000 0.446 123 A N -0.287 122.547 122.820 0.024 0.000 1.855 123 A HA -0.011 4.309 4.320 0.000 0.000 0.215 123 A C 2.189 179.827 177.584 0.091 0.000 1.191 123 A CA 1.438 53.502 52.037 0.045 0.000 0.613 123 A CB -0.653 18.374 19.000 0.046 0.000 0.829 123 A HN 0.462 nan 8.150 nan 0.000 0.442 124 L N -0.568 120.720 121.223 0.108 0.000 1.989 124 L HA -0.185 4.155 4.340 0.000 0.000 0.211 124 L C 2.885 179.915 176.870 0.266 0.000 1.071 124 L CA 1.367 56.319 54.840 0.187 0.000 0.749 124 L CB -0.998 41.204 42.059 0.237 0.000 0.890 124 L HN 0.502 nan 8.230 nan 0.000 0.431 125 G N -0.192 108.824 108.800 0.361 0.000 2.469 125 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 125 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 125 G C 1.627 176.721 174.900 0.324 0.000 1.136 125 G CA 0.794 46.135 45.100 0.402 0.000 0.759 125 G HN 0.255 nan 8.290 nan 0.000 0.562 126 L N -0.436 120.905 121.223 0.196 0.000 2.179 126 L HA 0.159 4.499 4.340 0.000 0.000 0.208 126 L C 2.840 179.889 176.870 0.298 0.000 1.096 126 L CA 0.163 55.091 54.840 0.147 0.000 0.779 126 L CB -0.196 41.866 42.059 0.005 0.000 0.922 126 L HN 0.184 nan 8.230 nan 0.000 0.443 127 L N -0.477 120.881 121.223 0.224 0.000 2.027 127 L HA -0.184 4.156 4.340 0.000 0.000 0.206 127 L C 2.846 179.847 176.870 0.219 0.000 1.074 127 L CA 1.203 56.171 54.840 0.213 0.000 0.745 127 L CB -0.685 41.460 42.059 0.144 0.000 0.898 127 L HN 0.233 nan 8.230 nan 0.000 0.433 128 A N -0.757 122.184 122.820 0.202 0.000 2.032 128 A HA -0.316 4.004 4.320 0.000 0.000 0.221 128 A C 2.052 179.727 177.584 0.152 0.000 1.165 128 A CA 2.172 54.305 52.037 0.159 0.000 0.645 128 A CB -0.856 18.236 19.000 0.153 0.000 0.807 128 A HN 0.597 nan 8.150 nan 0.000 0.453 129 H N -2.606 116.524 119.070 0.100 0.000 2.384 129 H HA 0.075 4.631 4.556 0.000 0.000 0.300 129 H C 1.526 176.782 175.328 -0.120 0.000 1.057 129 H CA 1.712 57.747 56.048 -0.021 0.000 1.370 129 H CB -0.110 29.634 29.762 -0.028 0.000 1.417 129 H HN 0.447 nan 8.280 nan 0.000 0.527 130 F N -0.969 119.108 119.950 0.212 0.000 2.473 130 F HA 0.037 4.564 4.527 0.000 0.000 0.294 130 F C 2.051 177.881 175.800 0.051 0.000 1.103 130 F CA 0.092 58.171 58.000 0.131 0.000 1.442 130 F CB 0.072 39.154 39.000 0.136 0.000 1.097 130 F HN 0.157 nan 8.300 nan 0.000 0.547 131 L N 1.365 122.713 121.223 0.209 0.000 2.005 131 L HA -0.081 4.259 4.340 0.000 0.000 0.207 131 L C -0.428 176.486 176.870 0.072 0.000 1.072 131 L CA 1.834 56.750 54.840 0.127 0.000 0.744 131 L CB -1.544 40.578 42.059 0.104 0.000 0.895 131 L HN -0.122 nan 8.230 nan 0.000 0.433 132 P HA -0.228 nan 4.420 nan 0.000 0.214 132 P C 1.426 178.731 177.300 0.008 0.000 1.163 132 P CA 2.245 65.351 63.100 0.011 0.000 0.883 132 P CB -0.223 31.467 31.700 -0.016 0.000 0.788 133 A N 0.330 123.147 122.820 -0.006 0.000 1.986 133 A HA -0.139 4.181 4.320 0.000 0.000 0.220 133 A C 2.480 180.089 177.584 0.040 0.000 1.171 133 A CA 2.459 54.498 52.037 0.003 0.000 0.640 133 A CB -1.504 17.485 19.000 -0.017 0.000 0.811 133 A HN 0.274 nan 8.150 nan 0.000 0.451 134 A N -0.733 122.128 122.820 0.068 0.000 1.872 134 A HA 0.068 4.388 4.320 0.000 0.000 0.214 134 A C 2.082 179.691 177.584 0.043 0.000 1.187 134 A CA 1.545 53.623 52.037 0.068 0.000 0.614 134 A CB -0.586 18.466 19.000 0.088 0.000 0.826 134 A HN 0.680 nan 8.150 nan 0.000 0.442 135 L N 0.190 121.435 121.223 0.038 0.000 2.131 135 L HA -0.115 4.225 4.340 0.000 0.000 0.210 135 L C 2.405 179.286 176.870 0.019 0.000 1.092 135 L CA 2.228 57.084 54.840 0.026 0.000 0.759 135 L CB -0.655 41.418 42.059 0.024 0.000 0.903 135 L HN 0.493 nan 8.230 nan 0.000 0.435 136 R N -0.364 120.146 120.500 0.016 0.000 2.080 136 R HA -0.176 4.164 4.340 0.000 0.000 0.236 136 R C 2.079 178.387 176.300 0.013 0.000 1.137 136 R CA 1.657 57.763 56.100 0.011 0.000 0.943 136 R CB -0.463 29.840 30.300 0.005 0.000 0.846 136 R HN 0.464 nan 8.270 nan 0.000 0.431 137 A N 0.550 123.381 122.820 0.019 0.000 1.969 137 A HA -0.021 4.299 4.320 0.000 0.000 0.218 137 A C 2.305 179.899 177.584 0.017 0.000 1.169 137 A CA 1.472 53.521 52.037 0.019 0.000 0.635 137 A CB -0.522 18.493 19.000 0.026 0.000 0.810 137 A HN 0.575 nan 8.150 nan 0.000 0.445 138 A N -0.041 122.790 122.820 0.018 0.000 1.873 138 A HA -0.016 4.304 4.320 0.000 0.000 0.215 138 A C 2.134 179.725 177.584 0.012 0.000 1.186 138 A CA 1.407 53.453 52.037 0.015 0.000 0.616 138 A CB -0.581 18.430 19.000 0.017 0.000 0.823 138 A HN 0.454 nan 8.150 nan 0.000 0.442 139 L N -1.150 120.080 121.223 0.011 0.000 2.083 139 L HA -0.160 4.180 4.340 0.000 0.000 0.209 139 L C 2.545 179.419 176.870 0.007 0.000 1.083 139 L CA 1.013 55.858 54.840 0.009 0.000 0.752 139 L CB -0.534 41.530 42.059 0.008 0.000 0.899 139 L HN 0.401 nan 8.230 nan 0.000 0.433 140 L N 0.142 121.370 121.223 0.008 0.000 2.127 140 L HA -0.139 4.201 4.340 0.000 0.000 0.211 140 L C 2.301 179.175 176.870 0.007 0.000 1.089 140 L CA 1.936 56.780 54.840 0.007 0.000 0.757 140 L CB -0.753 41.311 42.059 0.008 0.000 0.899 140 L HN 0.165 nan 8.230 nan 0.000 0.434 141 G N -1.488 107.316 108.800 0.008 0.000 2.424 141 G HA2 -0.272 3.688 3.960 0.000 0.000 0.214 141 G HA3 -0.272 3.688 3.960 0.000 0.000 0.214 141 G C 1.725 176.628 174.900 0.006 0.000 1.202 141 G CA 0.883 45.987 45.100 0.007 0.000 0.793 141 G HN 0.419 nan 8.290 nan 0.000 0.534 142 R N -0.122 120.382 120.500 0.006 0.000 2.285 142 R HA 0.260 4.600 4.340 0.000 0.000 0.213 142 R C 2.236 178.539 176.300 0.005 0.000 1.068 142 R CA 1.434 57.537 56.100 0.005 0.000 1.004 142 R CB -0.844 29.459 30.300 0.006 0.000 0.873 142 R HN 0.403 nan 8.270 nan 0.000 0.467 143 L N -0.359 120.867 121.223 0.005 0.000 2.307 143 L HA 0.223 4.563 4.340 0.000 0.000 0.211 143 L C 2.295 179.167 176.870 0.004 0.000 1.099 143 L CA 1.396 56.238 54.840 0.004 0.000 0.816 143 L CB -0.092 41.970 42.059 0.004 0.000 0.952 143 L HN 0.317 nan 8.230 nan 0.000 0.455 144 R N -0.634 119.868 120.500 0.004 0.000 2.127 144 R HA -0.120 4.220 4.340 0.000 0.000 0.238 144 R C 1.890 178.192 176.300 0.003 0.000 1.134 144 R CA 2.202 58.304 56.100 0.004 0.000 0.975 144 R CB -0.985 29.317 30.300 0.004 0.000 0.865 144 R HN 0.403 nan 8.270 nan 0.000 0.447 145 T N 0.200 114.756 114.554 0.003 0.000 2.674 145 T HA -0.115 4.235 4.350 0.000 0.000 0.265 145 T C 2.191 176.892 174.700 0.003 0.000 1.039 145 T CA 2.098 64.200 62.100 0.003 0.000 1.150 145 T CB -0.877 67.992 68.868 0.003 0.000 0.864 145 T HN 0.304 nan 8.240 nan 0.000 0.427 146 L N 0.954 122.179 121.223 0.003 0.000 2.201 146 L HA 0.568 4.908 4.340 0.000 0.000 0.212 146 L C 1.653 178.524 176.870 0.002 0.000 1.105 146 L CA 1.794 56.635 54.840 0.002 0.000 0.775 146 L CB -1.993 40.067 42.059 0.002 0.000 0.913 146 L HN 0.548 nan 8.230 nan 0.000 0.440 147 L N 0.000 121.224 121.223 0.002 0.000 2.949 147 L HA 0.000 4.340 4.340 0.000 0.000 0.249 147 L CA 0.000 54.841 54.840 0.002 0.000 0.813 147 L CB 0.000 42.060 42.059 0.002 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502